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 2wb9_1_A DATA FIRST_RESID 2 DATA SEQUENCE DKQHFKLWYF QFRGRAEPIR LLLTCAGVKF EDYQFTMDQW PTIKPTLPGG DATA SEQUENCE RVPLLDVTGP DGKLRRYQES MAIARLLARQ FKMMGETDEE YYLIERIIGE DATA SEQUENCE CEDLYREVYT IFRTPQGEKE AKIKEFKENN GPTLLKLVSE SLESSGGKHV DATA SEQUENCE AGNRITLGDL FLFTTLTHVM ETVPGFLEQK FPKLHEFHKS LPTSCSRLSE DATA SEQUENCE YLKKRAKTPF 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.332 176.300 0.053 0.000 2.045 2 D CA 0.000 54.032 54.000 0.053 0.000 0.868 2 D CB 0.000 40.842 40.800 0.070 0.000 0.688 3 K N 0.210 120.637 120.400 0.044 0.000 2.486 3 K HA -0.001 4.318 4.320 -0.002 0.000 0.194 3 K C 0.795 177.432 176.600 0.061 0.000 1.033 3 K CA 0.060 56.371 56.287 0.039 0.000 1.004 3 K CB 0.190 32.704 32.500 0.025 0.000 0.798 3 K HN 0.376 nan 8.250 nan 0.000 0.495 4 Q N 1.134 120.979 119.800 0.075 0.000 2.368 4 Q HA -0.124 4.215 4.340 -0.002 0.000 0.331 4 Q C -0.768 175.337 176.000 0.174 0.000 1.086 4 Q CA 1.419 57.276 55.803 0.090 0.000 1.031 4 Q CB 0.367 29.181 28.738 0.126 0.000 1.125 4 Q HN 0.271 nan 8.270 nan 0.000 0.389 5 H N 1.423 120.465 119.070 -0.048 0.000 3.112 5 H HA 0.442 5.001 4.556 0.004 0.000 0.347 5 H C -1.887 173.373 175.328 -0.114 0.000 1.188 5 H CA -0.490 55.584 56.048 0.044 0.000 1.240 5 H CB 0.657 30.446 29.762 0.046 0.000 1.920 5 H HN 0.402 nan 8.280 nan 0.000 0.535 6 F N 2.956 122.688 119.950 -0.362 0.000 2.507 6 F HA 0.444 4.976 4.527 0.009 0.000 0.325 6 F C -0.234 175.425 175.800 -0.234 0.000 1.116 6 F CA -0.704 57.220 58.000 -0.126 0.000 0.930 6 F CB 2.037 41.048 39.000 0.018 0.000 1.146 6 F HN 0.368 nan 8.300 nan 0.000 0.447 7 K N 3.867 124.380 120.400 0.188 0.000 2.463 7 K HA 0.635 4.954 4.320 -0.002 0.000 0.255 7 K C -1.998 174.822 176.600 0.367 0.000 0.942 7 K CA -0.818 55.604 56.287 0.225 0.000 0.814 7 K CB 1.670 34.301 32.500 0.218 0.000 1.122 7 K HN 0.626 nan 8.250 nan 0.000 0.425 8 L N 5.111 126.567 121.223 0.389 0.000 2.295 8 L HA 0.563 4.901 4.340 -0.002 0.000 0.285 8 L C -1.724 175.417 176.870 0.451 0.000 1.035 8 L CA -0.159 54.943 54.840 0.436 0.000 0.806 8 L CB 0.589 42.871 42.059 0.371 0.000 1.214 8 L HN 0.581 nan 8.230 nan 0.000 0.426 9 W N 5.913 127.432 121.300 0.365 0.000 2.349 9 W HA 0.579 5.230 4.660 -0.015 0.000 0.309 9 W C -0.755 175.965 176.519 0.336 0.000 1.083 9 W CA -0.140 57.465 57.345 0.434 0.000 1.224 9 W CB 0.630 30.409 29.460 0.532 0.000 1.256 9 W HN 0.395 nan 8.180 nan 0.000 0.461 10 Y N 1.546 121.820 120.300 -0.043 0.000 2.713 10 Y HA 0.414 4.962 4.550 -0.004 0.000 0.335 10 Y C -0.589 174.580 175.900 -1.218 0.000 1.222 10 Y CA -2.635 55.247 58.100 -0.363 0.000 1.061 10 Y CB 0.666 39.116 38.460 -0.017 0.000 1.314 10 Y HN 0.235 nan 8.280 nan 0.000 0.453 11 F N 1.504 120.567 119.950 -1.479 0.000 2.514 11 F HA 0.141 4.669 4.527 0.001 0.000 0.309 11 F C 0.872 176.375 175.800 -0.494 0.000 1.279 11 F CA 0.431 57.742 58.000 -1.149 0.000 1.304 11 F CB 0.300 38.695 39.000 -1.008 0.000 1.223 11 F HN 0.287 nan 8.300 nan 0.000 0.563 12 Q N 1.156 120.935 119.800 -0.035 0.000 2.837 12 Q HA 0.289 4.628 4.340 -0.002 0.000 0.235 12 Q C -1.376 174.818 176.000 0.323 0.000 1.348 12 Q CA 0.137 56.002 55.803 0.104 0.000 0.990 12 Q CB 0.033 28.822 28.738 0.086 0.000 1.570 12 Q HN 0.406 nan 8.270 nan 0.000 0.575 13 F N -1.324 118.701 119.950 0.124 0.000 2.725 13 F HA 0.254 4.779 4.527 -0.003 0.000 0.309 13 F C -0.065 175.932 175.800 0.327 0.000 1.132 13 F CA -0.743 57.375 58.000 0.196 0.000 0.957 13 F CB 1.185 40.280 39.000 0.158 0.000 1.286 13 F HN 0.074 nan 8.300 nan 0.000 0.440 14 R N 1.849 122.370 120.500 0.035 0.000 2.043 14 R HA 0.365 4.703 4.340 -0.002 0.000 0.221 14 R C 1.261 177.709 176.300 0.247 0.000 1.196 14 R CA 0.818 56.976 56.100 0.097 0.000 0.949 14 R CB -0.912 29.346 30.300 -0.070 0.000 0.838 14 R HN 0.976 nan 8.270 nan 0.000 0.446 15 G N 1.200 110.104 108.800 0.173 0.000 2.627 15 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.312 15 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.312 15 G C 0.585 175.719 174.900 0.390 0.000 1.299 15 G CA 0.682 46.124 45.100 0.570 0.000 0.989 15 G HN 0.280 nan 8.290 nan 0.000 0.547 16 R N 0.560 121.215 120.500 0.259 0.000 2.189 16 R HA 0.175 4.513 4.340 -0.002 0.000 0.218 16 R C 2.898 179.070 176.300 -0.214 0.000 1.074 16 R CA 1.858 57.925 56.100 -0.054 0.000 0.991 16 R CB -1.205 29.061 30.300 -0.057 0.000 0.883 16 R HN 0.730 nan 8.270 nan 0.000 0.457 17 A N 0.719 123.250 122.820 -0.482 0.000 2.016 17 A HA -0.102 4.217 4.320 -0.002 0.000 0.217 17 A C 2.055 179.576 177.584 -0.105 0.000 1.162 17 A CA 1.000 52.788 52.037 -0.416 0.000 0.662 17 A CB -0.150 18.513 19.000 -0.561 0.000 0.812 17 A HN 0.160 nan 8.150 nan 0.000 0.450 18 E N 0.468 120.670 120.200 0.004 0.000 2.085 18 E HA -0.126 4.223 4.350 -0.002 0.000 0.194 18 E C -0.799 175.834 176.600 0.054 0.000 0.994 18 E CA 1.942 58.389 56.400 0.077 0.000 0.801 18 E CB -0.928 28.842 29.700 0.116 0.000 0.743 18 E HN 0.433 nan 8.360 nan 0.000 0.453 19 P HA -0.110 nan 4.420 nan 0.000 0.218 19 P C 1.573 178.859 177.300 -0.022 0.000 1.149 19 P CA 0.992 64.145 63.100 0.089 0.000 0.817 19 P CB -0.073 31.745 31.700 0.197 0.000 0.785 20 I N -0.626 119.899 120.570 -0.074 0.000 2.286 20 I HA -0.211 3.958 4.170 -0.002 0.000 0.245 20 I C 2.053 178.005 176.117 -0.274 0.000 1.104 20 I CA 1.414 62.620 61.300 -0.156 0.000 1.397 20 I CB -0.024 37.884 38.000 -0.154 0.000 1.072 20 I HN -0.128 nan 8.210 nan 0.000 0.417 21 R N 0.540 120.903 120.500 -0.229 0.000 2.091 21 R HA -0.154 4.185 4.340 -0.002 0.000 0.238 21 R C 2.275 178.360 176.300 -0.359 0.000 1.136 21 R CA 1.475 57.402 56.100 -0.288 0.000 0.959 21 R CB -0.377 29.948 30.300 0.041 0.000 0.856 21 R HN 0.410 nan 8.270 nan 0.000 0.437 22 L N 0.347 121.426 121.223 -0.240 0.000 2.093 22 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 22 L C 2.405 179.141 176.870 -0.222 0.000 1.085 22 L CA 0.562 55.241 54.840 -0.268 0.000 0.755 22 L CB -0.444 41.543 42.059 -0.120 0.000 0.904 22 L HN 0.184 nan 8.230 nan 0.000 0.435 23 L N 0.134 121.264 121.223 -0.156 0.000 2.027 23 L HA -0.173 4.166 4.340 -0.002 0.000 0.206 23 L C 2.353 179.149 176.870 -0.124 0.000 1.074 23 L CA 1.673 56.468 54.840 -0.075 0.000 0.745 23 L CB -0.373 41.679 42.059 -0.011 0.000 0.898 23 L HN 0.082 nan 8.230 nan 0.000 0.433 24 L N -1.343 119.730 121.223 -0.249 0.000 2.083 24 L HA -0.205 4.133 4.340 -0.002 0.000 0.209 24 L C 2.339 179.029 176.870 -0.301 0.000 1.083 24 L CA 1.616 56.237 54.840 -0.366 0.000 0.752 24 L CB -1.001 40.633 42.059 -0.709 0.000 0.899 24 L HN 0.278 nan 8.230 nan 0.000 0.433 25 T N -1.031 113.365 114.554 -0.264 0.000 2.674 25 T HA -0.212 4.137 4.350 -0.002 0.000 0.265 25 T C 2.014 176.584 174.700 -0.216 0.000 1.039 25 T CA 1.706 63.675 62.100 -0.219 0.000 1.150 25 T CB -0.386 68.233 68.868 -0.415 0.000 0.864 25 T HN 0.400 nan 8.240 nan 0.000 0.427 26 C N 1.645 120.809 119.300 -0.226 0.000 2.425 26 C HA 0.118 4.576 4.460 -0.002 0.000 0.277 26 C C 3.107 177.956 174.990 -0.236 0.000 1.280 26 C CA 0.286 59.188 59.018 -0.193 0.000 1.744 26 C CB -1.402 26.246 27.740 -0.154 0.000 1.989 26 C HN 0.645 nan 8.230 nan 0.000 0.491 27 A N -0.453 122.152 122.820 -0.358 0.000 2.206 27 A HA 0.388 4.706 4.320 -0.002 0.000 0.211 27 A C 1.842 179.154 177.584 -0.454 0.000 1.158 27 A CA 1.285 52.978 52.037 -0.573 0.000 0.761 27 A CB -0.806 17.410 19.000 -1.307 0.000 0.801 27 A HN 1.281 nan 8.150 nan 0.000 0.473 28 G N -1.397 107.217 108.800 -0.309 0.000 2.160 28 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.251 28 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.251 28 G C 0.055 174.829 174.900 -0.210 0.000 1.008 28 G CA 0.228 45.200 45.100 -0.213 0.000 0.724 28 G HN 0.808 nan 8.290 nan 0.000 0.514 29 V N 0.736 120.481 119.914 -0.281 0.000 2.364 29 V HA 0.403 4.522 4.120 -0.002 0.000 0.272 29 V C 0.840 176.898 176.094 -0.060 0.000 1.036 29 V CA -0.485 61.665 62.300 -0.250 0.000 0.880 29 V CB 1.494 33.007 31.823 -0.518 0.000 0.991 29 V HN 0.470 nan 8.190 nan 0.000 0.460 30 K N 5.608 126.018 120.400 0.016 0.000 2.326 30 K HA 0.474 4.793 4.320 -0.002 0.000 0.275 30 K C -0.701 176.012 176.600 0.188 0.000 1.018 30 K CA -0.081 56.254 56.287 0.079 0.000 0.962 30 K CB 0.474 33.008 32.500 0.058 0.000 0.953 30 K HN 0.609 nan 8.250 nan 0.000 0.475 31 F N -0.124 119.802 119.950 -0.041 0.000 2.668 31 F HA 0.335 4.859 4.527 -0.005 0.000 0.309 31 F C -1.121 174.677 175.800 -0.003 0.000 1.117 31 F CA -1.231 56.751 58.000 -0.031 0.000 0.951 31 F CB 1.198 40.180 39.000 -0.030 0.000 1.323 31 F HN 0.492 nan 8.300 nan 0.000 0.451 32 E N 1.646 121.842 120.200 -0.007 0.000 2.152 32 E HA 0.109 4.457 4.350 -0.002 0.000 0.285 32 E C -1.375 175.259 176.600 0.056 0.000 1.043 32 E CA -0.453 55.935 56.400 -0.020 0.000 0.839 32 E CB 0.658 30.421 29.700 0.106 0.000 1.069 32 E HN 0.641 nan 8.360 nan 0.000 0.399 33 D N 4.781 125.123 120.400 -0.097 0.000 2.500 33 D HA 0.008 4.647 4.640 -0.002 0.000 0.219 33 D C -1.479 174.919 176.300 0.164 0.000 1.137 33 D CA -0.413 53.649 54.000 0.104 0.000 0.946 33 D CB -0.167 40.605 40.800 -0.046 0.000 1.022 33 D HN 0.377 nan 8.370 nan 0.000 0.518 34 Y N 3.226 123.543 120.300 0.028 0.000 2.504 34 Y HA 0.282 4.835 4.550 0.005 0.000 0.351 34 Y C -0.567 175.347 175.900 0.023 0.000 0.988 34 Y CA -0.523 57.553 58.100 -0.039 0.000 1.239 34 Y CB 0.295 38.600 38.460 -0.257 0.000 1.128 34 Y HN 0.254 nan 8.280 nan 0.000 0.525 35 Q N 7.985 127.632 119.800 -0.255 0.000 2.394 35 Q HA 0.297 4.636 4.340 -0.002 0.000 0.259 35 Q C -1.127 174.568 176.000 -0.509 0.000 1.021 35 Q CA -0.749 54.816 55.803 -0.397 0.000 0.805 35 Q CB 1.131 29.798 28.738 -0.119 0.000 1.226 35 Q HN 0.650 nan 8.270 nan 0.000 0.476 36 F N -0.750 118.894 119.950 -0.511 0.000 2.408 36 F HA 0.627 5.152 4.527 -0.003 0.000 0.325 36 F C 0.817 176.544 175.800 -0.120 0.000 1.082 36 F CA -1.156 56.624 58.000 -0.366 0.000 1.032 36 F CB 0.221 39.000 39.000 -0.368 0.000 1.259 36 F HN 0.255 nan 8.300 nan 0.000 0.503 37 T N -1.392 113.326 114.554 0.274 0.000 2.849 37 T HA 0.271 4.620 4.350 -0.002 0.000 0.284 37 T C 0.872 175.801 174.700 0.382 0.000 1.004 37 T CA -0.747 61.501 62.100 0.247 0.000 1.021 37 T CB 0.980 69.961 68.868 0.188 0.000 1.013 37 T HN 0.783 nan 8.240 nan 0.000 0.527 38 M N 0.859 120.662 119.600 0.338 0.000 2.279 38 M HA -0.051 4.428 4.480 -0.002 0.000 0.264 38 M C 1.931 178.433 176.300 0.337 0.000 1.062 38 M CA 2.113 57.653 55.300 0.399 0.000 1.099 38 M CB -0.756 31.994 32.600 0.251 0.000 1.394 38 M HN 0.919 nan 8.290 nan 0.000 0.426 39 D N -0.366 120.175 120.400 0.235 0.000 2.224 39 D HA -0.179 4.460 4.640 -0.002 0.000 0.205 39 D C 1.728 178.128 176.300 0.167 0.000 0.965 39 D CA 0.966 55.070 54.000 0.174 0.000 0.852 39 D CB -0.186 40.689 40.800 0.125 0.000 0.947 39 D HN 0.426 nan 8.370 nan 0.000 0.494 40 Q N -0.876 119.045 119.800 0.201 0.000 2.245 40 Q HA -0.043 4.295 4.340 -0.002 0.000 0.201 40 Q C 1.654 177.712 176.000 0.096 0.000 0.955 40 Q CA 0.451 56.340 55.803 0.144 0.000 0.870 40 Q CB -0.275 28.568 28.738 0.175 0.000 0.945 40 Q HN 0.544 nan 8.270 nan 0.000 0.461 41 W N 2.640 123.920 121.300 -0.035 0.000 2.338 41 W HA -0.124 4.534 4.660 -0.004 0.000 0.304 41 W C -1.221 175.237 176.519 -0.101 0.000 1.212 41 W CA 1.037 58.280 57.345 -0.170 0.000 1.264 41 W CB -0.771 28.751 29.460 0.104 0.000 1.142 41 W HN 0.100 nan 8.180 nan 0.000 0.512 42 P HA -0.133 nan 4.420 nan 0.000 0.222 42 P C 1.492 178.604 177.300 -0.313 0.000 1.147 42 P CA 2.796 65.704 63.100 -0.320 0.000 0.790 42 P CB -0.427 31.212 31.700 -0.102 0.000 0.780 43 T N -5.030 109.394 114.554 -0.215 0.000 3.081 43 T HA 0.194 4.542 4.350 -0.002 0.000 0.250 43 T C 1.584 176.157 174.700 -0.210 0.000 1.100 43 T CA 0.180 62.177 62.100 -0.172 0.000 1.038 43 T CB -0.726 68.096 68.868 -0.076 0.000 0.962 43 T HN 0.007 nan 8.240 nan 0.000 0.516 44 I N 0.557 120.931 120.570 -0.326 0.000 2.556 44 I HA 0.143 4.312 4.170 -0.002 0.000 0.251 44 I C 2.642 178.439 176.117 -0.533 0.000 1.105 44 I CA 0.369 61.483 61.300 -0.310 0.000 1.436 44 I CB -0.166 37.651 38.000 -0.306 0.000 1.139 44 I HN 0.129 nan 8.210 nan 0.000 0.438 45 K N 1.608 121.361 120.400 -1.079 0.000 2.097 45 K HA -0.220 4.099 4.320 -0.002 0.000 0.214 45 K C -0.927 175.361 176.600 -0.520 0.000 1.052 45 K CA 2.167 57.722 56.287 -1.219 0.000 0.932 45 K CB -0.910 30.649 32.500 -1.569 0.000 0.716 45 K HN 0.201 nan 8.250 nan 0.000 0.455 46 P HA -0.015 nan 4.420 nan 0.000 0.245 46 P C 0.412 177.603 177.300 -0.180 0.000 1.212 46 P CA 1.057 64.021 63.100 -0.228 0.000 0.774 46 P CB 0.242 31.832 31.700 -0.182 0.000 0.999 47 T N -4.341 110.089 114.554 -0.206 0.000 3.044 47 T HA 0.192 4.541 4.350 -0.002 0.000 0.250 47 T C 0.530 175.116 174.700 -0.190 0.000 1.081 47 T CA 0.047 62.048 62.100 -0.165 0.000 1.040 47 T CB -0.387 68.397 68.868 -0.141 0.000 0.962 47 T HN -0.064 nan 8.240 nan 0.000 0.506 48 L N 2.689 123.785 121.223 -0.212 0.000 2.343 48 L HA 0.500 4.839 4.340 -0.002 0.000 0.275 48 L C -2.244 174.557 176.870 -0.115 0.000 1.056 48 L CA -2.793 51.923 54.840 -0.207 0.000 0.804 48 L CB 1.036 42.979 42.059 -0.194 0.000 1.203 48 L HN -0.041 nan 8.230 nan 0.000 0.440 49 P HA 0.046 nan 4.420 nan 0.000 0.266 49 P C 0.725 178.018 177.300 -0.012 0.000 1.215 49 P CA 0.576 63.643 63.100 -0.056 0.000 0.763 49 P CB 0.976 32.640 31.700 -0.060 0.000 0.806 50 G N 3.226 112.027 108.800 0.001 0.000 2.199 50 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.254 50 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.254 50 G C 0.812 175.756 174.900 0.073 0.000 0.982 50 G CA 0.353 45.475 45.100 0.037 0.000 0.632 50 G HN 1.045 nan 8.290 nan 0.000 0.529 51 G N -0.860 107.977 108.800 0.062 0.000 2.198 51 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.260 51 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.260 51 G C 0.222 175.335 174.900 0.355 0.000 1.025 51 G CA 1.422 46.583 45.100 0.101 0.000 0.769 51 G HN 1.175 nan 8.290 nan 0.000 0.507 52 R N -1.391 119.330 120.500 0.368 0.000 2.739 52 R HA 0.704 5.042 4.340 -0.002 0.000 0.271 52 R C -0.118 176.389 176.300 0.345 0.000 1.010 52 R CA -0.107 56.237 56.100 0.407 0.000 0.897 52 R CB 2.057 32.510 30.300 0.254 0.000 1.236 52 R HN 0.731 nan 8.270 nan 0.000 0.466 53 V N -1.395 118.711 119.914 0.320 0.000 3.074 53 V HA 0.699 4.818 4.120 -0.002 0.000 0.314 53 V C -2.500 173.849 176.094 0.425 0.000 1.117 53 V CA -2.520 60.003 62.300 0.372 0.000 1.014 53 V CB 1.765 33.843 31.823 0.424 0.000 1.057 53 V HN 0.517 nan 8.190 nan 0.000 0.438 54 P HA 0.550 nan 4.420 nan 0.000 0.272 54 P C -1.169 176.279 177.300 0.247 0.000 1.230 54 P CA -0.165 63.098 63.100 0.272 0.000 0.788 54 P CB 0.648 32.357 31.700 0.014 0.000 0.949 55 L N 2.124 123.532 121.223 0.309 0.000 2.431 55 L HA 0.601 4.940 4.340 -0.002 0.000 0.266 55 L C -1.685 175.414 176.870 0.381 0.000 0.978 55 L CA -0.798 54.186 54.840 0.240 0.000 0.822 55 L CB 1.968 44.063 42.059 0.060 0.000 1.310 55 L HN 0.144 nan 8.230 nan 0.000 0.409 56 L N 3.894 125.317 121.223 0.332 0.000 2.325 56 L HA 0.613 4.952 4.340 -0.002 0.000 0.281 56 L C -1.326 175.788 176.870 0.408 0.000 1.004 56 L CA -0.009 55.063 54.840 0.386 0.000 0.823 56 L CB 1.360 43.589 42.059 0.282 0.000 1.236 56 L HN 0.520 nan 8.230 nan 0.000 0.415 57 D N 4.316 124.971 120.400 0.426 0.000 2.274 57 D HA 0.405 5.044 4.640 -0.002 0.000 0.239 57 D C -0.792 175.634 176.300 0.210 0.000 1.104 57 D CA 0.110 54.304 54.000 0.324 0.000 0.840 57 D CB 2.091 43.147 40.800 0.427 0.000 1.100 57 D HN 0.256 nan 8.370 nan 0.000 0.477 58 V N 2.792 122.789 119.914 0.138 0.000 2.384 58 V HA 0.303 4.421 4.120 -0.002 0.000 0.287 58 V C 0.343 176.399 176.094 -0.063 0.000 1.020 58 V CA -0.569 61.662 62.300 -0.115 0.000 0.850 58 V CB 1.801 33.588 31.823 -0.061 0.000 0.987 58 V HN 0.449 nan 8.190 nan 0.000 0.436 59 T N 4.702 119.192 114.554 -0.107 0.000 2.738 59 T HA 0.512 4.861 4.350 -0.002 0.000 0.298 59 T C 0.679 175.344 174.700 -0.058 0.000 0.962 59 T CA -0.063 62.025 62.100 -0.020 0.000 0.972 59 T CB 1.159 70.058 68.868 0.052 0.000 0.928 59 T HN 0.879 nan 8.240 nan 0.000 0.474 60 G N 3.511 112.295 108.800 -0.027 0.000 2.535 60 G HA2 0.358 4.317 3.960 -0.002 0.000 0.282 60 G HA3 0.358 4.317 3.960 -0.002 0.000 0.282 60 G C -1.588 173.318 174.900 0.010 0.000 1.350 60 G CA -1.423 43.667 45.100 -0.017 0.000 1.039 60 G HN 0.347 nan 8.290 nan 0.000 0.509 61 P HA -0.020 nan 4.420 nan 0.000 0.222 61 P C 0.928 178.242 177.300 0.023 0.000 1.147 61 P CA 1.277 64.395 63.100 0.030 0.000 0.790 61 P CB 0.104 31.826 31.700 0.037 0.000 0.780 62 D N -1.642 118.769 120.400 0.019 0.000 2.363 62 D HA 0.059 4.698 4.640 -0.002 0.000 0.226 62 D C 1.467 177.774 176.300 0.012 0.000 1.020 62 D CA 0.714 54.723 54.000 0.014 0.000 0.892 62 D CB -1.112 39.696 40.800 0.013 0.000 0.900 62 D HN 0.212 nan 8.370 nan 0.000 0.531 63 G N -0.339 108.469 108.800 0.013 0.000 2.179 63 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.260 63 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.260 63 G C 0.117 175.023 174.900 0.009 0.000 0.977 63 G CA 0.108 45.214 45.100 0.011 0.000 0.641 63 G HN 0.326 nan 8.290 nan 0.000 0.533 64 K N -0.247 120.158 120.400 0.008 0.000 2.110 64 K HA 0.733 5.051 4.320 -0.002 0.000 0.263 64 K C -0.140 176.464 176.600 0.006 0.000 0.975 64 K CA -1.108 55.182 56.287 0.005 0.000 0.895 64 K CB 2.077 34.578 32.500 0.002 0.000 1.060 64 K HN 0.380 nan 8.250 nan 0.000 0.448 65 L N 1.942 123.168 121.223 0.004 0.000 2.307 65 L HA 0.434 4.773 4.340 -0.002 0.000 0.284 65 L C -0.740 176.116 176.870 -0.024 0.000 1.023 65 L CA -0.044 54.803 54.840 0.011 0.000 0.810 65 L CB 0.974 43.051 42.059 0.029 0.000 1.231 65 L HN 0.471 nan 8.230 nan 0.000 0.423 66 R N 4.696 125.173 120.500 -0.038 0.000 2.599 66 R HA 0.613 4.952 4.340 -0.002 0.000 0.295 66 R C -1.017 175.136 176.300 -0.246 0.000 0.963 66 R CA -0.754 55.237 56.100 -0.182 0.000 0.883 66 R CB 1.975 32.136 30.300 -0.230 0.000 1.171 66 R HN 0.589 nan 8.270 nan 0.000 0.450 67 R N 2.759 123.054 120.500 -0.341 0.000 2.343 67 R HA 0.330 4.668 4.340 -0.002 0.000 0.320 67 R C -1.111 175.003 176.300 -0.310 0.000 0.956 67 R CA -0.661 55.333 56.100 -0.178 0.000 0.836 67 R CB 1.352 31.588 30.300 -0.106 0.000 1.151 67 R HN 0.503 nan 8.270 nan 0.000 0.450 68 Y N 1.610 121.934 120.300 0.041 0.000 2.352 68 Y HA 0.253 4.802 4.550 -0.002 0.000 0.339 68 Y C 0.115 176.039 175.900 0.039 0.000 0.992 68 Y CA -0.837 57.282 58.100 0.032 0.000 1.100 68 Y CB 2.006 40.486 38.460 0.033 0.000 1.192 68 Y HN 0.445 nan 8.280 nan 0.000 0.458 69 Q N 0.237 120.132 119.800 0.159 0.000 2.418 69 Q HA 0.626 4.965 4.340 -0.002 0.000 0.276 69 Q C -1.223 174.833 176.000 0.093 0.000 1.081 69 Q CA -1.511 54.360 55.803 0.113 0.000 0.864 69 Q CB 1.487 30.269 28.738 0.074 0.000 1.384 69 Q HN 0.489 nan 8.270 nan 0.000 0.467 70 E N -0.289 119.953 120.200 0.070 0.000 7.230 70 E HA -0.169 4.180 4.350 -0.002 0.000 0.212 70 E C 0.011 176.611 176.600 0.000 0.000 0.998 70 E CA 0.665 57.084 56.400 0.032 0.000 1.594 70 E CB -1.023 28.690 29.700 0.023 0.000 0.917 70 E HN 0.728 nan 8.360 nan 0.000 0.275 71 S N 4.170 119.856 115.700 -0.024 0.000 2.365 71 S HA -0.246 4.222 4.470 -0.002 0.000 0.225 71 S C 1.692 176.231 174.600 -0.101 0.000 1.039 71 S CA 1.503 59.665 58.200 -0.064 0.000 1.033 71 S CB -0.104 63.036 63.200 -0.098 0.000 0.887 71 S HN 0.553 nan 8.310 nan 0.000 0.447 72 M N 1.159 120.676 119.600 -0.138 0.000 2.556 72 M HA 0.368 4.847 4.480 -0.002 0.000 0.245 72 M C 2.332 178.544 176.300 -0.146 0.000 1.128 72 M CA 0.677 55.856 55.300 -0.201 0.000 1.069 72 M CB -1.254 31.145 32.600 -0.334 0.000 1.469 72 M HN 0.581 nan 8.290 nan 0.000 0.494 73 A N 1.047 123.813 122.820 -0.091 0.000 1.854 73 A HA -0.066 4.253 4.320 -0.002 0.000 0.214 73 A C 2.153 179.690 177.584 -0.079 0.000 1.192 73 A CA 1.042 53.043 52.037 -0.060 0.000 0.611 73 A CB -0.603 18.389 19.000 -0.014 0.000 0.832 73 A HN 0.378 nan 8.150 nan 0.000 0.442 74 I N 0.084 120.615 120.570 -0.065 0.000 2.151 74 I HA -0.348 3.820 4.170 -0.002 0.000 0.243 74 I C 2.979 178.997 176.117 -0.164 0.000 1.080 74 I CA 1.353 62.589 61.300 -0.107 0.000 1.339 74 I CB -0.342 37.631 38.000 -0.045 0.000 1.039 74 I HN 0.363 nan 8.210 nan 0.000 0.409 75 A N 0.594 123.327 122.820 -0.144 0.000 1.902 75 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 75 A C 2.391 179.873 177.584 -0.170 0.000 1.181 75 A CA 1.533 53.476 52.037 -0.157 0.000 0.623 75 A CB -0.563 18.354 19.000 -0.139 0.000 0.818 75 A HN 0.324 nan 8.150 nan 0.000 0.443 76 R N -1.213 119.197 120.500 -0.150 0.000 2.092 76 R HA -0.071 4.268 4.340 -0.002 0.000 0.231 76 R C 2.108 178.314 176.300 -0.157 0.000 1.119 76 R CA 1.323 57.349 56.100 -0.123 0.000 0.970 76 R CB -0.476 29.777 30.300 -0.079 0.000 0.864 76 R HN 0.504 nan 8.270 nan 0.000 0.440 77 L N 1.016 122.127 121.223 -0.187 0.000 2.027 77 L HA -0.117 4.222 4.340 -0.002 0.000 0.206 77 L C 1.869 178.531 176.870 -0.347 0.000 1.074 77 L CA 1.633 56.337 54.840 -0.227 0.000 0.745 77 L CB -0.323 41.583 42.059 -0.255 0.000 0.898 77 L HN 0.113 nan 8.230 nan 0.000 0.433 78 L N -0.498 120.461 121.223 -0.440 0.000 2.017 78 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 78 L C 2.728 179.059 176.870 -0.897 0.000 1.073 78 L CA 1.276 55.628 54.840 -0.812 0.000 0.745 78 L CB -1.070 40.560 42.059 -0.714 0.000 0.894 78 L HN 0.382 nan 8.230 nan 0.000 0.432 79 A N 0.161 122.716 122.820 -0.441 0.000 1.908 79 A HA -0.271 4.048 4.320 -0.002 0.000 0.218 79 A C 2.452 179.928 177.584 -0.180 0.000 1.181 79 A CA 2.007 53.911 52.037 -0.222 0.000 0.627 79 A CB -0.665 18.278 19.000 -0.095 0.000 0.818 79 A HN 0.395 nan 8.150 nan 0.000 0.445 80 R N -0.459 119.927 120.500 -0.191 0.000 2.081 80 R HA -0.210 4.129 4.340 -0.002 0.000 0.235 80 R C 2.391 178.609 176.300 -0.136 0.000 1.131 80 R CA 1.879 57.901 56.100 -0.131 0.000 0.960 80 R CB -0.391 29.833 30.300 -0.127 0.000 0.856 80 R HN 0.708 nan 8.270 nan 0.000 0.436 81 Q N -0.264 119.389 119.800 -0.245 0.000 2.170 81 Q HA -0.146 4.193 4.340 -0.002 0.000 0.203 81 Q C 0.997 177.002 176.000 0.008 0.000 0.976 81 Q CA 1.600 57.298 55.803 -0.175 0.000 0.858 81 Q CB -0.016 28.538 28.738 -0.307 0.000 0.907 81 Q HN 0.518 nan 8.270 nan 0.000 0.433 82 F N 0.274 120.191 119.950 -0.054 0.000 2.660 82 F HA 0.212 4.736 4.527 -0.004 0.000 0.302 82 F C 0.141 175.911 175.800 -0.050 0.000 1.103 82 F CA -0.710 57.254 58.000 -0.059 0.000 1.340 82 F CB 0.674 39.624 39.000 -0.084 0.000 1.048 82 F HN -0.119 nan 8.300 nan 0.000 0.551 83 K N 0.734 121.189 120.400 0.092 0.000 3.096 83 K HA -0.225 4.094 4.320 -0.002 0.000 0.266 83 K C -0.025 176.601 176.600 0.043 0.000 1.043 83 K CA 0.794 57.106 56.287 0.042 0.000 0.758 83 K CB -2.227 30.294 32.500 0.035 0.000 1.260 83 K HN 0.528 nan 8.250 nan 0.000 0.481 84 M N -0.800 118.830 119.600 0.050 0.000 2.685 84 M HA 0.198 4.677 4.480 -0.002 0.000 0.355 84 M C 0.701 177.024 176.300 0.038 0.000 1.197 84 M CA -0.217 55.112 55.300 0.047 0.000 0.947 84 M CB 0.308 32.954 32.600 0.077 0.000 1.346 84 M HN -0.009 nan 8.290 nan 0.000 0.516 85 M N 0.279 119.901 119.600 0.037 0.000 2.416 85 M HA 0.432 4.911 4.480 -0.002 0.000 0.337 85 M C 0.224 176.599 176.300 0.125 0.000 1.074 85 M CA -0.389 54.956 55.300 0.075 0.000 0.968 85 M CB 0.656 33.286 32.600 0.049 0.000 1.472 85 M HN 0.276 nan 8.290 nan 0.000 0.539 86 G N 0.419 109.266 108.800 0.078 0.000 2.697 86 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.686 86 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.686 86 G C -0.165 174.763 174.900 0.047 0.000 1.179 86 G CA -0.557 44.594 45.100 0.085 0.000 0.765 86 G HN 0.379 nan 8.290 nan 0.000 0.649 87 E N -0.654 119.569 120.200 0.039 0.000 2.498 87 E HA 0.198 4.547 4.350 -0.002 0.000 0.203 87 E C 1.207 177.820 176.600 0.021 0.000 1.013 87 E CA 0.821 57.232 56.400 0.018 0.000 0.927 87 E CB 0.798 30.505 29.700 0.012 0.000 1.012 87 E HN 0.880 nan 8.360 nan 0.000 0.482 88 T N -2.672 111.910 114.554 0.047 0.000 2.883 88 T HA 0.200 4.549 4.350 -0.002 0.000 0.296 88 T C 0.219 174.975 174.700 0.094 0.000 1.117 88 T CA -0.805 61.325 62.100 0.051 0.000 1.006 88 T CB 1.807 70.706 68.868 0.053 0.000 1.191 88 T HN -0.361 nan 8.240 nan 0.000 0.508 89 D N 0.278 120.732 120.400 0.090 0.000 2.149 89 D HA -0.092 4.547 4.640 -0.002 0.000 0.198 89 D C 1.725 178.160 176.300 0.224 0.000 0.990 89 D CA 1.345 55.443 54.000 0.163 0.000 0.839 89 D CB -0.057 40.811 40.800 0.113 0.000 0.948 89 D HN 0.804 nan 8.370 nan 0.000 0.460 90 E N 0.526 120.818 120.200 0.153 0.000 2.058 90 E HA -0.207 4.141 4.350 -0.002 0.000 0.194 90 E C 1.796 178.515 176.600 0.199 0.000 0.997 90 E CA 0.990 57.491 56.400 0.168 0.000 0.801 90 E CB 0.108 29.873 29.700 0.108 0.000 0.746 90 E HN 0.348 nan 8.360 nan 0.000 0.450 91 E N -0.540 119.753 120.200 0.155 0.000 2.077 91 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 91 E C 1.930 178.619 176.600 0.149 0.000 0.989 91 E CA 1.102 57.578 56.400 0.128 0.000 0.800 91 E CB -0.250 29.510 29.700 0.100 0.000 0.746 91 E HN 0.341 nan 8.360 nan 0.000 0.452 92 Y N 0.434 120.765 120.300 0.051 0.000 2.128 92 Y HA -0.330 4.219 4.550 -0.002 0.000 0.284 92 Y C 2.147 178.073 175.900 0.043 0.000 1.154 92 Y CA 1.814 59.935 58.100 0.035 0.000 1.149 92 Y CB -0.609 37.875 38.460 0.040 0.000 0.976 92 Y HN 0.125 nan 8.280 nan 0.000 0.505 93 Y N 0.157 120.416 120.300 -0.069 0.000 2.181 93 Y HA -0.211 4.338 4.550 -0.002 0.000 0.288 93 Y C 2.071 177.894 175.900 -0.129 0.000 1.146 93 Y CA 1.895 59.890 58.100 -0.175 0.000 1.164 93 Y CB -0.701 37.732 38.460 -0.046 0.000 0.982 93 Y HN 0.164 nan 8.280 nan 0.000 0.515 94 L N -0.270 120.801 121.223 -0.253 0.000 2.042 94 L HA -0.257 4.082 4.340 -0.002 0.000 0.210 94 L C 2.478 179.178 176.870 -0.284 0.000 1.076 94 L CA 1.617 56.279 54.840 -0.295 0.000 0.749 94 L CB -0.606 41.426 42.059 -0.044 0.000 0.893 94 L HN 0.296 nan 8.230 nan 0.000 0.432 95 I N -0.660 119.792 120.570 -0.195 0.000 2.142 95 I HA -0.243 3.925 4.170 -0.002 0.000 0.240 95 I C 2.647 178.623 176.117 -0.235 0.000 1.078 95 I CA 1.103 62.317 61.300 -0.143 0.000 1.343 95 I CB -0.317 37.643 38.000 -0.067 0.000 1.046 95 I HN 0.249 nan 8.210 nan 0.000 0.405 96 E N 0.550 120.522 120.200 -0.380 0.000 2.118 96 E HA -0.276 4.072 4.350 -0.002 0.000 0.195 96 E C 2.151 178.550 176.600 -0.336 0.000 0.992 96 E CA 1.144 57.313 56.400 -0.385 0.000 0.804 96 E CB -0.396 28.997 29.700 -0.512 0.000 0.741 96 E HN 0.441 nan 8.360 nan 0.000 0.458 97 R N 0.522 120.722 120.500 -0.500 0.000 2.073 97 R HA -0.135 4.204 4.340 -0.002 0.000 0.234 97 R C 2.396 178.576 176.300 -0.200 0.000 1.134 97 R CA 1.250 57.107 56.100 -0.405 0.000 0.952 97 R CB -0.363 29.560 30.300 -0.627 0.000 0.850 97 R HN 0.084 nan 8.270 nan 0.000 0.433 98 I N 0.712 121.178 120.570 -0.174 0.000 2.394 98 I HA -0.171 3.998 4.170 -0.002 0.000 0.251 98 I C 1.882 178.019 176.117 0.033 0.000 1.136 98 I CA 1.156 62.417 61.300 -0.065 0.000 1.425 98 I CB 0.057 38.021 38.000 -0.060 0.000 1.079 98 I HN 0.260 nan 8.210 nan 0.000 0.425 99 I N -0.296 120.277 120.570 0.005 0.000 2.353 99 I HA -0.167 4.002 4.170 -0.002 0.000 0.248 99 I C 2.507 178.670 176.117 0.076 0.000 1.119 99 I CA 1.240 62.587 61.300 0.078 0.000 1.417 99 I CB -0.994 36.901 38.000 -0.175 0.000 1.078 99 I HN 0.301 nan 8.210 nan 0.000 0.421 100 G N 0.432 109.219 108.800 -0.021 0.000 2.446 100 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.217 100 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.217 100 G C 1.535 176.469 174.900 0.057 0.000 1.168 100 G CA 0.707 45.809 45.100 0.002 0.000 0.771 100 G HN 0.395 nan 8.290 nan 0.000 0.551 101 E N -0.689 119.535 120.200 0.040 0.000 2.072 101 E HA -0.089 4.260 4.350 -0.002 0.000 0.191 101 E C 2.589 179.246 176.600 0.095 0.000 0.985 101 E CA 0.909 57.335 56.400 0.044 0.000 0.801 101 E CB -0.191 29.510 29.700 0.002 0.000 0.750 101 E HN 0.401 nan 8.360 nan 0.000 0.452 102 C N 1.379 120.766 119.300 0.146 0.000 2.435 102 C HA -0.054 4.405 4.460 -0.002 0.000 0.279 102 C C 2.378 177.537 174.990 0.283 0.000 1.321 102 C CA 0.256 59.369 59.018 0.158 0.000 1.752 102 C CB -0.651 27.165 27.740 0.126 0.000 1.959 102 C HN 0.412 nan 8.230 nan 0.000 0.500 103 E N 1.123 121.550 120.200 0.378 0.000 2.085 103 E HA -0.183 4.166 4.350 -0.002 0.000 0.194 103 E C 1.577 178.329 176.600 0.254 0.000 0.994 103 E CA 1.363 57.955 56.400 0.321 0.000 0.801 103 E CB -0.437 29.365 29.700 0.169 0.000 0.743 103 E HN 0.635 nan 8.360 nan 0.000 0.453 104 D N 0.621 121.131 120.400 0.183 0.000 2.097 104 D HA -0.142 4.497 4.640 -0.002 0.000 0.195 104 D C 2.055 178.468 176.300 0.189 0.000 0.989 104 D CA 0.525 54.620 54.000 0.159 0.000 0.827 104 D CB -0.317 40.547 40.800 0.108 0.000 0.966 104 D HN 0.076 nan 8.370 nan 0.000 0.456 105 L N -0.067 121.265 121.223 0.182 0.000 2.046 105 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 105 L C 2.205 179.204 176.870 0.215 0.000 1.077 105 L CA 1.492 56.450 54.840 0.196 0.000 0.747 105 L CB -0.955 41.186 42.059 0.136 0.000 0.896 105 L HN 0.063 nan 8.230 nan 0.000 0.432 106 Y N 0.166 120.525 120.300 0.098 0.000 2.114 106 Y HA -0.312 4.237 4.550 -0.002 0.000 0.282 106 Y C 2.542 178.539 175.900 0.162 0.000 1.165 106 Y CA 1.800 59.965 58.100 0.108 0.000 1.148 106 Y CB -0.093 38.429 38.460 0.104 0.000 0.972 106 Y HN 0.127 nan 8.280 nan 0.000 0.504 107 R N 0.650 121.369 120.500 0.364 0.000 2.105 107 R HA -0.147 4.192 4.340 -0.002 0.000 0.239 107 R C 2.010 178.406 176.300 0.161 0.000 1.135 107 R CA 1.469 57.734 56.100 0.275 0.000 0.967 107 R CB -0.825 29.616 30.300 0.235 0.000 0.861 107 R HN 0.498 nan 8.270 nan 0.000 0.442 108 E N 0.471 120.761 120.200 0.150 0.000 2.047 108 E HA -0.111 4.238 4.350 -0.002 0.000 0.191 108 E C 2.091 178.673 176.600 -0.030 0.000 0.987 108 E CA 1.645 58.119 56.400 0.123 0.000 0.799 108 E CB -0.223 29.655 29.700 0.295 0.000 0.752 108 E HN 0.304 nan 8.360 nan 0.000 0.449 109 V N -0.898 118.967 119.914 -0.081 0.000 2.548 109 V HA -0.178 3.940 4.120 -0.002 0.000 0.249 109 V C 2.301 178.324 176.094 -0.118 0.000 1.055 109 V CA 1.382 63.580 62.300 -0.171 0.000 1.065 109 V CB -1.062 30.680 31.823 -0.133 0.000 0.681 109 V HN 0.096 nan 8.190 nan 0.000 0.462 110 Y N 2.478 122.568 120.300 -0.351 0.000 2.224 110 Y HA -0.181 4.369 4.550 -0.001 0.000 0.289 110 Y C 2.603 178.327 175.900 -0.293 0.000 1.146 110 Y CA 2.299 60.040 58.100 -0.598 0.000 1.182 110 Y CB -0.692 37.395 38.460 -0.622 0.000 0.983 110 Y HN 0.270 nan 8.280 nan 0.000 0.524 111 T N 0.899 115.337 114.554 -0.193 0.000 2.788 111 T HA -0.173 4.176 4.350 -0.002 0.000 0.268 111 T C 1.987 176.538 174.700 -0.247 0.000 1.044 111 T CA 1.866 63.840 62.100 -0.210 0.000 1.139 111 T CB -0.373 68.459 68.868 -0.061 0.000 0.867 111 T HN 0.338 nan 8.240 nan 0.000 0.454 112 I N 0.465 120.912 120.570 -0.205 0.000 2.179 112 I HA -0.125 4.044 4.170 -0.002 0.000 0.242 112 I C 2.128 178.122 176.117 -0.205 0.000 1.088 112 I CA 1.235 62.422 61.300 -0.188 0.000 1.357 112 I CB -0.398 37.486 38.000 -0.194 0.000 1.051 112 I HN 0.165 nan 8.210 nan 0.000 0.409 113 F N 2.053 121.782 119.950 -0.370 0.000 2.154 113 F HA -0.218 4.307 4.527 -0.002 0.000 0.301 113 F C 2.316 177.870 175.800 -0.409 0.000 1.087 113 F CA 1.621 59.395 58.000 -0.376 0.000 1.274 113 F CB -0.226 38.400 39.000 -0.624 0.000 1.009 113 F HN -0.087 nan 8.300 nan 0.000 0.485 114 R N 0.369 120.425 120.500 -0.740 0.000 2.313 114 R HA 0.134 4.472 4.340 -0.002 0.000 0.199 114 R C 0.167 176.184 176.300 -0.472 0.000 0.958 114 R CA 0.298 55.956 56.100 -0.738 0.000 1.047 114 R CB -1.244 28.660 30.300 -0.659 0.000 0.955 114 R HN 0.158 nan 8.270 nan 0.000 0.481 115 T N 3.332 117.660 114.554 -0.377 0.000 2.817 115 T HA 0.249 4.598 4.350 -0.002 0.000 0.293 115 T C -2.423 172.136 174.700 -0.234 0.000 0.964 115 T CA -1.347 60.604 62.100 -0.249 0.000 1.085 115 T CB 1.637 70.394 68.868 -0.186 0.000 0.921 115 T HN -0.061 nan 8.240 nan 0.000 0.502 116 P HA -0.042 nan 4.420 nan 0.000 0.266 116 P C 1.088 178.313 177.300 -0.125 0.000 1.186 116 P CA 0.003 63.013 63.100 -0.150 0.000 0.767 116 P CB 0.449 32.081 31.700 -0.113 0.000 0.820 117 Q N 2.112 121.846 119.800 -0.110 0.000 2.165 117 Q HA -0.338 4.001 4.340 -0.002 0.000 0.215 117 Q C 1.154 177.112 176.000 -0.069 0.000 1.010 117 Q CA 2.733 58.484 55.803 -0.087 0.000 0.896 117 Q CB -0.510 28.188 28.738 -0.067 0.000 0.956 117 Q HN 0.768 nan 8.270 nan 0.000 0.413 118 G N -0.850 107.914 108.800 -0.060 0.000 2.650 118 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.193 118 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.193 118 G C 0.408 175.274 174.900 -0.056 0.000 2.403 118 G CA 0.138 45.202 45.100 -0.060 0.000 1.493 118 G HN 0.372 nan 8.290 nan 0.000 0.459 119 E N 0.021 120.181 120.200 -0.067 0.000 2.743 119 E HA 0.248 4.596 4.350 -0.002 0.000 0.222 119 E C 1.482 178.042 176.600 -0.067 0.000 0.959 119 E CA -0.149 56.215 56.400 -0.061 0.000 1.198 119 E CB 1.388 31.050 29.700 -0.064 0.000 1.100 119 E HN 0.365 nan 8.360 nan 0.000 0.518 120 K N 1.428 121.781 120.400 -0.077 0.000 2.057 120 K HA -0.182 4.137 4.320 -0.002 0.000 0.207 120 K C 1.998 178.560 176.600 -0.065 0.000 1.049 120 K CA 1.355 57.592 56.287 -0.085 0.000 0.931 120 K CB 0.229 32.676 32.500 -0.089 0.000 0.714 120 K HN -0.102 nan 8.250 nan 0.000 0.440 121 E N 0.394 120.563 120.200 -0.051 0.000 2.106 121 E HA -0.112 4.237 4.350 -0.002 0.000 0.192 121 E C 1.556 178.135 176.600 -0.034 0.000 0.984 121 E CA 1.349 57.725 56.400 -0.040 0.000 0.806 121 E CB -0.123 29.558 29.700 -0.032 0.000 0.750 121 E HN 0.341 nan 8.360 nan 0.000 0.458 122 A N 0.845 123.645 122.820 -0.033 0.000 1.902 122 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 122 A C 2.044 179.615 177.584 -0.022 0.000 1.181 122 A CA 1.579 53.600 52.037 -0.025 0.000 0.623 122 A CB -0.416 18.569 19.000 -0.026 0.000 0.818 122 A HN 0.043 nan 8.150 nan 0.000 0.443 123 K N -0.248 120.133 120.400 -0.031 0.000 2.148 123 K HA 0.052 4.371 4.320 -0.002 0.000 0.204 123 K C 1.765 178.364 176.600 -0.001 0.000 1.050 123 K CA 0.924 57.198 56.287 -0.020 0.000 0.942 123 K CB -0.462 32.009 32.500 -0.048 0.000 0.724 123 K HN 0.634 nan 8.250 nan 0.000 0.446 124 I N 0.846 121.398 120.570 -0.031 0.000 2.252 124 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 124 I C 2.547 178.664 176.117 0.000 0.000 1.102 124 I CA 1.042 62.322 61.300 -0.032 0.000 1.385 124 I CB -0.200 37.759 38.000 -0.069 0.000 1.064 124 I HN 0.152 nan 8.210 nan 0.000 0.414 125 K N 1.356 121.747 120.400 -0.015 0.000 2.032 125 K HA -0.278 4.041 4.320 -0.002 0.000 0.209 125 K C 2.107 178.697 176.600 -0.016 0.000 1.048 125 K CA 1.953 58.227 56.287 -0.022 0.000 0.927 125 K CB -0.135 32.356 32.500 -0.016 0.000 0.712 125 K HN 0.262 nan 8.250 nan 0.000 0.441 126 E N -0.303 119.900 120.200 0.006 0.000 2.051 126 E HA -0.232 4.116 4.350 -0.002 0.000 0.192 126 E C 1.913 178.518 176.600 0.009 0.000 0.991 126 E CA 1.379 57.784 56.400 0.008 0.000 0.799 126 E CB -0.272 29.440 29.700 0.020 0.000 0.748 126 E HN 0.405 nan 8.360 nan 0.000 0.449 127 F N 1.661 121.544 119.950 -0.111 0.000 2.091 127 F HA -0.224 4.302 4.527 -0.002 0.000 0.299 127 F C 2.084 177.757 175.800 -0.213 0.000 1.103 127 F CA 1.884 59.801 58.000 -0.137 0.000 1.228 127 F CB -0.020 38.884 39.000 -0.159 0.000 0.984 127 F HN -0.106 nan 8.300 nan 0.000 0.477 128 K N -0.147 120.107 120.400 -0.244 0.000 2.209 128 K HA -0.175 4.144 4.320 -0.002 0.000 0.204 128 K C 1.756 178.233 176.600 -0.206 0.000 1.048 128 K CA 1.782 57.741 56.287 -0.548 0.000 0.940 128 K CB -0.218 32.005 32.500 -0.461 0.000 0.729 128 K HN 0.494 nan 8.250 nan 0.000 0.451 129 E N -0.507 119.620 120.200 -0.122 0.000 2.415 129 E HA 0.042 4.391 4.350 -0.002 0.000 0.197 129 E C 0.956 177.525 176.600 -0.051 0.000 1.007 129 E CA 0.151 56.526 56.400 -0.042 0.000 0.890 129 E CB 0.391 30.078 29.700 -0.022 0.000 0.891 129 E HN 0.283 nan 8.360 nan 0.000 0.496 130 N N 0.116 118.749 118.700 -0.112 0.000 3.153 130 N HA 0.062 4.801 4.740 -0.002 0.000 0.177 130 N C 1.151 176.573 175.510 -0.146 0.000 1.389 130 N CA -0.118 52.875 53.050 -0.095 0.000 1.117 130 N CB -0.310 38.144 38.487 -0.056 0.000 1.201 130 N HN -0.065 nan 8.380 nan 0.000 0.503 131 N N 1.244 119.838 118.700 -0.176 0.000 2.396 131 N HA -0.008 4.731 4.740 -0.002 0.000 0.180 131 N C 1.651 176.937 175.510 -0.374 0.000 1.028 131 N CA 0.773 53.720 53.050 -0.172 0.000 0.893 131 N CB -0.610 37.844 38.487 -0.054 0.000 0.967 131 N HN 0.375 nan 8.380 nan 0.000 0.440 132 G N 2.180 110.434 108.800 -0.909 0.000 2.545 132 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.217 132 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.217 132 G C -0.737 173.959 174.900 -0.340 0.000 1.218 132 G CA 0.714 45.050 45.100 -1.273 0.000 0.787 132 G HN 0.316 nan 8.290 nan 0.000 0.571 133 P HA -0.028 nan 4.420 nan 0.000 0.216 133 P C 2.093 179.412 177.300 0.031 0.000 1.150 133 P CA 1.773 64.975 63.100 0.169 0.000 0.837 133 P CB -0.243 31.569 31.700 0.186 0.000 0.786 134 T N -0.416 114.112 114.554 -0.044 0.000 2.708 134 T HA -0.086 4.263 4.350 -0.002 0.000 0.266 134 T C 1.761 176.427 174.700 -0.056 0.000 1.037 134 T CA 1.160 63.242 62.100 -0.030 0.000 1.146 134 T CB -0.852 67.995 68.868 -0.035 0.000 0.865 134 T HN 0.058 nan 8.240 nan 0.000 0.435 135 L N 0.180 121.346 121.223 -0.096 0.000 2.072 135 L HA 0.082 4.421 4.340 -0.002 0.000 0.205 135 L C 2.446 179.224 176.870 -0.153 0.000 1.079 135 L CA 0.851 55.643 54.840 -0.081 0.000 0.752 135 L CB -0.487 41.552 42.059 -0.033 0.000 0.906 135 L HN 0.215 nan 8.230 nan 0.000 0.436 136 L N -0.058 120.986 121.223 -0.298 0.000 2.141 136 L HA -0.214 4.125 4.340 -0.002 0.000 0.209 136 L C 2.650 179.212 176.870 -0.513 0.000 1.094 136 L CA 1.139 55.607 54.840 -0.621 0.000 0.763 136 L CB -0.370 40.927 42.059 -1.271 0.000 0.908 136 L HN 0.249 nan 8.230 nan 0.000 0.437 137 K N 0.571 120.853 120.400 -0.196 0.000 2.057 137 K HA -0.174 4.145 4.320 -0.002 0.000 0.207 137 K C 2.133 178.731 176.600 -0.004 0.000 1.049 137 K CA 1.195 57.516 56.287 0.056 0.000 0.931 137 K CB -0.039 32.530 32.500 0.116 0.000 0.714 137 K HN 0.179 nan 8.250 nan 0.000 0.440 138 L N 0.312 121.512 121.223 -0.037 0.000 1.989 138 L HA -0.219 4.120 4.340 -0.002 0.000 0.211 138 L C 2.353 179.195 176.870 -0.047 0.000 1.071 138 L CA 1.132 55.956 54.840 -0.027 0.000 0.749 138 L CB -0.426 41.618 42.059 -0.025 0.000 0.890 138 L HN 0.052 nan 8.230 nan 0.000 0.431 139 V N -0.161 119.701 119.914 -0.087 0.000 2.343 139 V HA -0.296 3.822 4.120 -0.002 0.000 0.247 139 V C 2.691 178.728 176.094 -0.094 0.000 1.051 139 V CA 2.018 64.257 62.300 -0.101 0.000 1.036 139 V CB -0.695 31.050 31.823 -0.130 0.000 0.654 139 V HN 0.664 nan 8.190 nan 0.000 0.451 140 S N 0.131 115.788 115.700 -0.073 0.000 2.368 140 S HA -0.276 4.193 4.470 -0.002 0.000 0.225 140 S C 1.811 176.414 174.600 0.005 0.000 1.030 140 S CA 1.768 59.966 58.200 -0.002 0.000 0.999 140 S CB -0.562 62.713 63.200 0.125 0.000 0.844 140 S HN 0.718 nan 8.310 nan 0.000 0.459 141 E N 1.336 121.544 120.200 0.012 0.000 2.110 141 E HA -0.070 4.279 4.350 -0.002 0.000 0.193 141 E C 2.348 178.948 176.600 0.000 0.000 0.988 141 E CA 1.283 57.692 56.400 0.015 0.000 0.804 141 E CB -0.254 29.459 29.700 0.022 0.000 0.745 141 E HN 0.565 nan 8.360 nan 0.000 0.458 142 S N 1.072 116.759 115.700 -0.021 0.000 2.348 142 S HA -0.162 4.307 4.470 -0.002 0.000 0.221 142 S C 1.926 176.501 174.600 -0.042 0.000 1.033 142 S CA 0.880 59.061 58.200 -0.033 0.000 1.010 142 S CB -0.268 62.895 63.200 -0.062 0.000 0.891 142 S HN 0.144 nan 8.310 nan 0.000 0.442 143 L N 1.924 123.102 121.223 -0.075 0.000 2.083 143 L HA -0.035 4.304 4.340 -0.002 0.000 0.209 143 L C 2.213 179.066 176.870 -0.029 0.000 1.083 143 L CA 1.840 56.623 54.840 -0.095 0.000 0.752 143 L CB -0.657 41.288 42.059 -0.190 0.000 0.899 143 L HN 0.335 nan 8.230 nan 0.000 0.433 144 E N -0.914 119.281 120.200 -0.009 0.000 2.072 144 E HA -0.225 4.124 4.350 -0.002 0.000 0.191 144 E C 2.240 178.852 176.600 0.021 0.000 0.985 144 E CA 1.291 57.700 56.400 0.014 0.000 0.801 144 E CB -0.143 29.570 29.700 0.021 0.000 0.750 144 E HN 0.683 nan 8.360 nan 0.000 0.452 145 S N -0.086 115.625 115.700 0.020 0.000 2.419 145 S HA -0.155 4.314 4.470 -0.002 0.000 0.235 145 S C 1.866 176.487 174.600 0.036 0.000 1.019 145 S CA 1.373 59.591 58.200 0.030 0.000 0.982 145 S CB -0.310 62.911 63.200 0.035 0.000 0.789 145 S HN 0.274 nan 8.310 nan 0.000 0.490 146 S N -0.824 114.896 115.700 0.033 0.000 2.568 146 S HA 0.606 5.075 4.470 -0.002 0.000 0.232 146 S C 1.273 175.910 174.600 0.061 0.000 0.975 146 S CA 0.168 58.397 58.200 0.050 0.000 0.949 146 S CB 0.145 63.377 63.200 0.052 0.000 0.829 146 S HN 1.423 nan 8.310 nan 0.000 0.479 147 G N 0.171 109.001 108.800 0.050 0.000 2.184 147 G HA2 0.147 4.106 3.960 -0.002 0.000 0.206 147 G HA3 0.147 4.106 3.960 -0.002 0.000 0.206 147 G C 1.043 175.978 174.900 0.057 0.000 0.995 147 G CA 0.246 45.379 45.100 0.056 0.000 0.651 147 G HN 1.734 nan 8.290 nan 0.000 0.511 148 G N -0.489 108.343 108.800 0.053 0.000 2.268 148 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.240 148 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.240 148 G C 1.227 176.196 174.900 0.115 0.000 1.010 148 G CA 1.298 46.436 45.100 0.064 0.000 0.618 148 G HN 0.949 nan 8.290 nan 0.000 0.516 149 K N 0.045 120.491 120.400 0.078 0.000 2.287 149 K HA 0.266 4.585 4.320 -0.002 0.000 0.199 149 K C 0.508 176.954 176.600 -0.257 0.000 1.061 149 K CA 0.789 57.053 56.287 -0.039 0.000 0.976 149 K CB 0.386 32.831 32.500 -0.091 0.000 0.898 149 K HN 0.614 nan 8.250 nan 0.000 0.492 150 H N -0.700 118.499 119.070 0.215 0.000 2.806 150 H HA 0.119 4.674 4.556 -0.002 0.000 0.367 150 H C 0.922 176.313 175.328 0.104 0.000 1.136 150 H CA -0.534 55.634 56.048 0.200 0.000 1.178 150 H CB 2.288 32.122 29.762 0.121 0.000 1.718 150 H HN -0.205 nan 8.280 nan 0.000 0.540 151 V N -0.114 119.919 119.914 0.199 0.000 2.809 151 V HA 0.351 4.469 4.120 -0.002 0.000 0.256 151 V C 0.816 176.957 176.094 0.077 0.000 1.080 151 V CA 1.283 63.620 62.300 0.062 0.000 1.102 151 V CB -0.631 31.192 31.823 -0.000 0.000 0.705 151 V HN 0.652 nan 8.190 nan 0.000 0.475 152 A N -1.379 121.514 122.820 0.121 0.000 2.566 152 A HA 0.726 5.045 4.320 -0.002 0.000 0.297 152 A C 0.292 177.918 177.584 0.070 0.000 1.059 152 A CA 0.118 52.204 52.037 0.082 0.000 0.691 152 A CB 0.776 19.812 19.000 0.060 0.000 1.282 152 A HN 1.899 nan 8.150 nan 0.000 0.401 153 G N 1.412 110.244 108.800 0.053 0.000 2.601 153 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.261 153 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.261 153 G C -0.110 174.786 174.900 -0.006 0.000 1.289 153 G CA 0.264 45.373 45.100 0.014 0.000 0.920 153 G HN 1.254 nan 8.290 nan 0.000 0.571 154 N N 1.105 119.757 118.700 -0.081 0.000 2.497 154 N HA 0.221 4.960 4.740 -0.002 0.000 0.284 154 N C 0.556 175.820 175.510 -0.410 0.000 1.459 154 N CA 0.531 53.511 53.050 -0.116 0.000 0.899 154 N CB 0.765 39.249 38.487 -0.005 0.000 1.316 154 N HN 0.906 nan 8.380 nan 0.000 0.500 155 R N -1.298 118.856 120.500 -0.576 0.000 2.781 155 R HA 0.520 4.859 4.340 -0.002 0.000 0.269 155 R C -0.681 175.289 176.300 -0.550 0.000 1.025 155 R CA -0.713 54.999 56.100 -0.646 0.000 0.914 155 R CB 0.914 31.059 30.300 -0.258 0.000 1.236 155 R HN -0.185 nan 8.270 nan 0.000 0.465 156 I N 2.344 122.759 120.570 -0.259 0.000 2.752 156 I HA 0.014 4.183 4.170 -0.002 0.000 0.289 156 I C 0.314 176.436 176.117 0.008 0.000 1.197 156 I CA 0.921 62.221 61.300 0.001 0.000 1.432 156 I CB 0.770 38.781 38.000 0.018 0.000 1.359 156 I HN 0.833 nan 8.210 nan 0.000 0.571 157 T N 3.077 117.680 114.554 0.081 0.000 2.864 157 T HA 0.280 4.628 4.350 -0.002 0.000 0.289 157 T C 0.547 175.300 174.700 0.089 0.000 1.082 157 T CA -0.910 61.231 62.100 0.070 0.000 1.009 157 T CB 1.562 70.473 68.868 0.071 0.000 1.234 157 T HN 0.380 nan 8.240 nan 0.000 0.526 158 L N 1.597 122.860 121.223 0.066 0.000 2.127 158 L HA 0.159 4.498 4.340 -0.002 0.000 0.211 158 L C 2.421 179.360 176.870 0.116 0.000 1.089 158 L CA 2.644 57.526 54.840 0.069 0.000 0.757 158 L CB -1.312 40.756 42.059 0.014 0.000 0.899 158 L HN 0.987 nan 8.230 nan 0.000 0.434 159 G N -1.130 107.730 108.800 0.099 0.000 2.446 159 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.217 159 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.217 159 G C 1.305 176.318 174.900 0.187 0.000 1.168 159 G CA 0.835 46.005 45.100 0.115 0.000 0.771 159 G HN 0.427 nan 8.290 nan 0.000 0.551 160 D N 0.505 121.042 120.400 0.228 0.000 2.117 160 D HA -0.065 4.573 4.640 -0.002 0.000 0.197 160 D C 2.655 179.194 176.300 0.397 0.000 0.987 160 D CA 0.561 54.792 54.000 0.386 0.000 0.829 160 D CB -0.211 40.838 40.800 0.415 0.000 0.961 160 D HN 0.302 nan 8.370 nan 0.000 0.460 161 L N -0.460 120.919 121.223 0.260 0.000 2.109 161 L HA -0.112 4.227 4.340 -0.002 0.000 0.207 161 L C 2.356 179.420 176.870 0.322 0.000 1.086 161 L CA 0.550 55.528 54.840 0.231 0.000 0.760 161 L CB -0.308 41.824 42.059 0.121 0.000 0.910 161 L HN -0.050 nan 8.230 nan 0.000 0.437 162 F N 0.369 120.402 119.950 0.138 0.000 2.206 162 F HA -0.181 4.344 4.527 -0.002 0.000 0.298 162 F C 2.169 178.062 175.800 0.154 0.000 1.090 162 F CA 0.955 59.022 58.000 0.112 0.000 1.323 162 F CB -0.090 38.933 39.000 0.038 0.000 1.028 162 F HN -0.085 nan 8.300 nan 0.000 0.492 163 L N -0.313 121.024 121.223 0.190 0.000 2.012 163 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 163 L C 2.238 179.232 176.870 0.208 0.000 1.073 163 L CA 1.917 56.810 54.840 0.088 0.000 0.748 163 L CB -1.427 40.629 42.059 -0.005 0.000 0.891 163 L HN 0.247 nan 8.230 nan 0.000 0.431 164 F N 0.222 120.331 119.950 0.265 0.000 2.102 164 F HA -0.275 4.251 4.527 -0.002 0.000 0.298 164 F C 2.595 178.464 175.800 0.116 0.000 1.105 164 F CA 2.420 60.575 58.000 0.258 0.000 1.239 164 F CB -0.626 38.434 39.000 0.100 0.000 0.991 164 F HN 0.320 nan 8.300 nan 0.000 0.474 165 T N -3.345 111.299 114.554 0.150 0.000 2.867 165 T HA -0.145 4.203 4.350 -0.002 0.000 0.268 165 T C 1.829 176.412 174.700 -0.194 0.000 1.057 165 T CA 1.727 63.796 62.100 -0.052 0.000 1.136 165 T CB -1.057 67.835 68.868 0.039 0.000 0.874 165 T HN 0.275 nan 8.240 nan 0.000 0.466 166 T N 2.247 116.700 114.554 -0.168 0.000 2.812 166 T HA 0.211 4.560 4.350 -0.002 0.000 0.264 166 T C 1.905 176.545 174.700 -0.099 0.000 1.042 166 T CA 0.873 62.922 62.100 -0.084 0.000 1.140 166 T CB -0.420 68.321 68.868 -0.212 0.000 0.870 166 T HN 0.281 nan 8.240 nan 0.000 0.445 167 L N 0.875 122.025 121.223 -0.122 0.000 2.083 167 L HA -0.115 4.224 4.340 -0.002 0.000 0.209 167 L C 2.879 179.538 176.870 -0.352 0.000 1.083 167 L CA 1.103 55.851 54.840 -0.153 0.000 0.752 167 L CB -1.122 40.916 42.059 -0.037 0.000 0.899 167 L HN 0.290 nan 8.230 nan 0.000 0.433 168 T N -1.716 112.566 114.554 -0.454 0.000 2.720 168 T HA -0.243 4.106 4.350 -0.002 0.000 0.268 168 T C 1.696 176.110 174.700 -0.477 0.000 1.037 168 T CA 1.669 63.452 62.100 -0.528 0.000 1.144 168 T CB -0.360 68.203 68.868 -0.507 0.000 0.864 168 T HN 0.475 nan 8.240 nan 0.000 0.444 169 H N -0.179 118.677 119.070 -0.358 0.000 2.353 169 H HA -0.001 4.554 4.556 -0.002 0.000 0.300 169 H C 2.353 177.534 175.328 -0.245 0.000 1.090 169 H CA 1.111 56.917 56.048 -0.404 0.000 1.327 169 H CB -0.175 29.281 29.762 -0.510 0.000 1.383 169 H HN 0.105 nan 8.280 nan 0.000 0.508 170 V N 0.693 120.560 119.914 -0.080 0.000 2.343 170 V HA -0.304 3.815 4.120 -0.002 0.000 0.247 170 V C 2.253 178.303 176.094 -0.074 0.000 1.051 170 V CA 1.889 64.152 62.300 -0.060 0.000 1.036 170 V CB -0.448 31.391 31.823 0.026 0.000 0.654 170 V HN 0.444 nan 8.190 nan 0.000 0.451 171 M N -0.513 118.996 119.600 -0.151 0.000 2.117 171 M HA -0.210 4.269 4.480 -0.002 0.000 0.262 171 M C 2.159 178.386 176.300 -0.122 0.000 1.065 171 M CA 1.958 57.161 55.300 -0.162 0.000 1.114 171 M CB -0.493 31.934 32.600 -0.288 0.000 1.361 171 M HN 0.377 nan 8.290 nan 0.000 0.408 172 E N -0.736 119.381 120.200 -0.138 0.000 2.158 172 E HA -0.091 4.258 4.350 -0.002 0.000 0.191 172 E C 1.878 178.457 176.600 -0.036 0.000 0.982 172 E CA 1.471 57.819 56.400 -0.087 0.000 0.823 172 E CB -0.044 29.586 29.700 -0.116 0.000 0.766 172 E HN 0.475 nan 8.360 nan 0.000 0.468 173 T N 0.277 114.810 114.554 -0.036 0.000 2.978 173 T HA 0.021 4.370 4.350 -0.002 0.000 0.262 173 T C 0.908 175.555 174.700 -0.088 0.000 1.063 173 T CA 0.537 62.618 62.100 -0.031 0.000 1.140 173 T CB 0.435 69.289 68.868 -0.022 0.000 0.886 173 T HN -0.102 nan 8.240 nan 0.000 0.470 174 V N 3.544 123.405 119.914 -0.089 0.000 2.361 174 V HA 0.294 4.413 4.120 -0.002 0.000 0.252 174 V C -2.753 173.365 176.094 0.041 0.000 0.986 174 V CA -2.178 60.087 62.300 -0.058 0.000 1.033 174 V CB 0.421 32.181 31.823 -0.105 0.000 1.282 174 V HN 0.133 nan 8.190 nan 0.000 0.514 175 P HA 0.219 nan 4.420 nan 0.000 0.265 175 P C 1.259 178.590 177.300 0.051 0.000 1.193 175 P CA 1.576 64.684 63.100 0.013 0.000 0.765 175 P CB 0.906 32.604 31.700 -0.003 0.000 0.823 176 G N 2.170 110.980 108.800 0.017 0.000 2.304 176 G HA2 -0.404 3.555 3.960 -0.002 0.000 0.252 176 G HA3 -0.404 3.555 3.960 -0.002 0.000 0.252 176 G C 0.856 175.804 174.900 0.081 0.000 1.014 176 G CA 0.373 45.483 45.100 0.017 0.000 0.619 176 G HN 0.491 nan 8.290 nan 0.000 0.525 177 F N 0.947 120.899 119.950 0.004 0.000 2.113 177 F HA 0.266 4.792 4.527 -0.002 0.000 0.297 177 F C 2.460 178.328 175.800 0.113 0.000 1.103 177 F CA 2.124 60.169 58.000 0.075 0.000 1.248 177 F CB -0.442 38.651 39.000 0.155 0.000 0.999 177 F HN 0.200 nan 8.300 nan 0.000 0.475 178 L N 0.596 121.879 121.223 0.101 0.000 2.079 178 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 178 L C 2.081 178.898 176.870 -0.088 0.000 1.081 178 L CA 1.886 56.742 54.840 0.026 0.000 0.752 178 L CB -0.688 41.390 42.059 0.033 0.000 0.896 178 L HN 0.109 nan 8.230 nan 0.000 0.433 179 E N -1.061 119.006 120.200 -0.222 0.000 2.106 179 E HA -0.200 4.149 4.350 -0.002 0.000 0.192 179 E C 2.184 178.688 176.600 -0.160 0.000 0.984 179 E CA 1.292 57.486 56.400 -0.343 0.000 0.806 179 E CB -0.083 29.350 29.700 -0.446 0.000 0.750 179 E HN 0.604 nan 8.360 nan 0.000 0.458 180 Q N 0.055 119.757 119.800 -0.164 0.000 2.008 180 Q HA -0.041 4.298 4.340 -0.002 0.000 0.196 180 Q C 1.899 177.733 176.000 -0.277 0.000 0.973 180 Q CA 1.002 56.706 55.803 -0.164 0.000 0.826 180 Q CB -0.043 28.628 28.738 -0.112 0.000 0.894 180 Q HN -0.030 nan 8.270 nan 0.000 0.439 181 K N -0.311 119.805 120.400 -0.474 0.000 2.243 181 K HA 0.053 4.372 4.320 -0.002 0.000 0.201 181 K C 0.034 175.914 176.600 -1.200 0.000 1.051 181 K CA 0.650 56.432 56.287 -0.842 0.000 0.970 181 K CB 0.459 32.246 32.500 -1.189 0.000 0.755 181 K HN 0.009 nan 8.250 nan 0.000 0.465 182 F N 0.367 120.176 119.950 -0.235 0.000 2.564 182 F HA 0.251 4.777 4.527 -0.002 0.000 0.329 182 F C -1.869 173.908 175.800 -0.039 0.000 1.458 182 F CA -2.019 55.906 58.000 -0.123 0.000 1.117 182 F CB 1.507 40.434 39.000 -0.123 0.000 1.383 182 F HN -0.088 nan 8.300 nan 0.000 0.571 183 P HA -0.211 nan 4.420 nan 0.000 0.218 183 P C 1.115 178.494 177.300 0.131 0.000 1.148 183 P CA 1.578 64.728 63.100 0.083 0.000 0.822 183 P CB 0.305 32.021 31.700 0.027 0.000 0.784 184 K N -0.404 120.061 120.400 0.109 0.000 2.147 184 K HA -0.050 4.268 4.320 -0.002 0.000 0.205 184 K C 2.320 179.019 176.600 0.164 0.000 1.049 184 K CA 0.981 57.337 56.287 0.114 0.000 0.936 184 K CB -0.514 32.038 32.500 0.086 0.000 0.722 184 K HN 0.207 nan 8.250 nan 0.000 0.446 185 L N -0.092 121.243 121.223 0.188 0.000 2.072 185 L HA -0.154 4.185 4.340 -0.002 0.000 0.205 185 L C 2.599 179.646 176.870 0.295 0.000 1.079 185 L CA 1.098 56.059 54.840 0.201 0.000 0.752 185 L CB -0.506 41.634 42.059 0.134 0.000 0.906 185 L HN 0.250 nan 8.230 nan 0.000 0.436 186 H N 0.732 119.886 119.070 0.141 0.000 2.387 186 H HA -0.176 4.379 4.556 -0.002 0.000 0.299 186 H C 2.058 177.478 175.328 0.153 0.000 1.099 186 H CA 1.810 57.929 56.048 0.118 0.000 1.315 186 H CB 0.099 29.894 29.762 0.054 0.000 1.380 186 H HN 0.321 nan 8.280 nan 0.000 0.513 187 E N -0.992 119.243 120.200 0.059 0.000 2.110 187 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 187 E C 1.883 178.513 176.600 0.050 0.000 0.988 187 E CA 0.985 57.373 56.400 -0.021 0.000 0.804 187 E CB -0.264 29.453 29.700 0.028 0.000 0.745 187 E HN 0.493 nan 8.360 nan 0.000 0.458 188 F N 1.315 121.278 119.950 0.020 0.000 2.146 188 F HA -0.217 4.308 4.527 -0.002 0.000 0.298 188 F C 2.368 178.223 175.800 0.091 0.000 1.096 188 F CA 1.637 59.656 58.000 0.031 0.000 1.275 188 F CB -0.196 38.833 39.000 0.049 0.000 1.008 188 F HN 0.077 nan 8.300 nan 0.000 0.480 189 H N 0.919 120.057 119.070 0.114 0.000 2.387 189 H HA -0.124 4.431 4.556 -0.002 0.000 0.299 189 H C 2.009 177.343 175.328 0.010 0.000 1.090 189 H CA 1.871 57.942 56.048 0.039 0.000 1.332 189 H CB 0.024 29.789 29.762 0.005 0.000 1.386 189 H HN 0.326 nan 8.280 nan 0.000 0.516 190 K N -0.227 120.157 120.400 -0.026 0.000 2.097 190 K HA -0.076 4.243 4.320 -0.002 0.000 0.205 190 K C 2.407 178.927 176.600 -0.134 0.000 1.050 190 K CA 1.190 57.425 56.287 -0.087 0.000 0.938 190 K CB 0.021 32.425 32.500 -0.160 0.000 0.718 190 K HN 0.070 nan 8.250 nan 0.000 0.442 191 S N 0.761 116.350 115.700 -0.186 0.000 2.458 191 S HA -0.019 4.450 4.470 -0.002 0.000 0.223 191 S C 1.871 176.293 174.600 -0.296 0.000 1.019 191 S CA 0.108 58.186 58.200 -0.203 0.000 0.937 191 S CB -0.009 63.089 63.200 -0.169 0.000 0.788 191 S HN 0.181 nan 8.310 nan 0.000 0.511 192 L N 2.728 123.668 121.223 -0.472 0.000 2.042 192 L HA 0.105 4.444 4.340 -0.002 0.000 0.210 192 L C -1.267 175.367 176.870 -0.394 0.000 1.076 192 L CA 1.967 56.473 54.840 -0.557 0.000 0.749 192 L CB -1.320 40.247 42.059 -0.820 0.000 0.893 192 L HN 0.201 nan 8.230 nan 0.000 0.432 193 P HA -0.131 nan 4.420 nan 0.000 0.220 193 P C 1.531 178.717 177.300 -0.191 0.000 1.148 193 P CA 1.860 64.770 63.100 -0.316 0.000 0.803 193 P CB -0.388 31.157 31.700 -0.258 0.000 0.782 194 T N -4.507 109.950 114.554 -0.161 0.000 3.098 194 T HA -0.055 4.293 4.350 -0.002 0.000 0.266 194 T C 1.719 176.367 174.700 -0.086 0.000 1.145 194 T CA 1.206 63.242 62.100 -0.107 0.000 1.092 194 T CB -0.948 67.867 68.868 -0.089 0.000 0.908 194 T HN -0.019 nan 8.240 nan 0.000 0.526 195 S N -0.588 115.053 115.700 -0.099 0.000 2.556 195 S HA 0.321 4.789 4.470 -0.002 0.000 0.216 195 S C 0.210 174.779 174.600 -0.053 0.000 0.970 195 S CA -0.344 57.836 58.200 -0.033 0.000 0.912 195 S CB -0.727 62.502 63.200 0.047 0.000 0.790 195 S HN 0.714 nan 8.310 nan 0.000 0.504 196 C N 1.449 120.692 119.300 -0.096 0.000 2.968 196 C HA 0.492 4.951 4.460 -0.002 0.000 0.389 196 C C 1.427 176.357 174.990 -0.101 0.000 1.068 196 C CA -0.141 58.818 59.018 -0.098 0.000 1.272 196 C CB 0.036 27.707 27.740 -0.115 0.000 1.711 196 C HN 0.449 nan 8.230 nan 0.000 0.501 197 S N 4.122 119.776 115.700 -0.076 0.000 2.447 197 S HA -0.101 4.368 4.470 -0.002 0.000 0.233 197 S C 1.668 176.236 174.600 -0.054 0.000 1.006 197 S CA 0.949 59.111 58.200 -0.063 0.000 0.957 197 S CB -0.260 62.911 63.200 -0.049 0.000 0.773 197 S HN 0.899 nan 8.310 nan 0.000 0.507 198 R N 0.080 120.544 120.500 -0.060 0.000 2.115 198 R HA 0.102 4.441 4.340 -0.002 0.000 0.230 198 R C 2.267 178.549 176.300 -0.029 0.000 1.111 198 R CA 1.123 57.197 56.100 -0.044 0.000 0.976 198 R CB -0.604 29.657 30.300 -0.066 0.000 0.870 198 R HN 0.397 nan 8.270 nan 0.000 0.445 199 L N 0.556 121.730 121.223 -0.080 0.000 2.017 199 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 199 L C 2.330 179.179 176.870 -0.034 0.000 1.073 199 L CA 1.915 56.700 54.840 -0.092 0.000 0.745 199 L CB -0.782 41.144 42.059 -0.221 0.000 0.894 199 L HN 0.014 nan 8.230 nan 0.000 0.432 200 S N -1.008 114.650 115.700 -0.071 0.000 2.356 200 S HA -0.168 4.301 4.470 -0.002 0.000 0.223 200 S C 1.873 176.465 174.600 -0.014 0.000 1.032 200 S CA 1.256 59.421 58.200 -0.058 0.000 1.005 200 S CB -0.344 62.816 63.200 -0.068 0.000 0.867 200 S HN 0.585 nan 8.310 nan 0.000 0.449 201 E N 0.299 120.499 120.200 0.001 0.000 2.077 201 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 201 E C 1.761 178.382 176.600 0.035 0.000 0.989 201 E CA 1.298 57.704 56.400 0.010 0.000 0.800 201 E CB -0.847 28.860 29.700 0.012 0.000 0.746 201 E HN 0.817 nan 8.360 nan 0.000 0.452 202 Y N 1.535 121.807 120.300 -0.047 0.000 2.165 202 Y HA -0.181 4.368 4.550 -0.002 0.000 0.286 202 Y C 2.211 178.098 175.900 -0.022 0.000 1.155 202 Y CA 1.449 59.531 58.100 -0.030 0.000 1.164 202 Y CB -0.311 38.133 38.460 -0.027 0.000 0.978 202 Y HN -0.068 nan 8.280 nan 0.000 0.513 203 L N -0.027 121.176 121.223 -0.033 0.000 2.093 203 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 203 L C 2.316 179.108 176.870 -0.131 0.000 1.085 203 L CA 1.528 56.306 54.840 -0.102 0.000 0.755 203 L CB -0.456 41.622 42.059 0.032 0.000 0.904 203 L HN 0.118 nan 8.230 nan 0.000 0.435 204 K N -0.269 120.080 120.400 -0.084 0.000 2.211 204 K HA -0.102 4.217 4.320 -0.002 0.000 0.203 204 K C 1.675 178.214 176.600 -0.101 0.000 1.050 204 K CA 0.783 57.027 56.287 -0.071 0.000 0.945 204 K CB 0.106 32.581 32.500 -0.043 0.000 0.732 204 K HN 0.047 nan 8.250 nan 0.000 0.451 205 K N 0.765 121.076 120.400 -0.148 0.000 2.367 205 K HA 0.062 4.381 4.320 -0.002 0.000 0.194 205 K C 0.407 176.884 176.600 -0.205 0.000 1.027 205 K CA -0.017 56.183 56.287 -0.144 0.000 1.075 205 K CB 0.302 32.734 32.500 -0.115 0.000 0.845 205 K HN 0.084 nan 8.250 nan 0.000 0.529 206 R N 1.158 121.459 120.500 -0.332 0.000 2.590 206 R HA 0.207 4.546 4.340 -0.002 0.000 0.274 206 R C -0.245 175.951 176.300 -0.174 0.000 1.061 206 R CA 0.052 55.927 56.100 -0.375 0.000 1.081 206 R CB 0.519 30.507 30.300 -0.519 0.000 0.984 206 R HN 0.004 nan 8.270 nan 0.000 0.448 207 A N 4.070 126.823 122.820 -0.112 0.000 2.507 207 A HA 0.077 4.396 4.320 -0.002 0.000 0.235 207 A C -0.312 177.246 177.584 -0.044 0.000 1.070 207 A CA 0.192 52.198 52.037 -0.051 0.000 0.768 207 A CB 0.254 19.246 19.000 -0.012 0.000 1.011 207 A HN 0.774 nan 8.150 nan 0.000 0.502 208 K N 0.648 121.033 120.400 -0.024 0.000 2.205 208 K HA 0.475 4.794 4.320 -0.002 0.000 0.279 208 K C -0.017 176.585 176.600 0.002 0.000 1.027 208 K CA 0.077 56.351 56.287 -0.022 0.000 0.932 208 K CB 1.097 33.590 32.500 -0.012 0.000 1.032 208 K HN 0.897 nan 8.250 nan 0.000 0.466 209 T N -1.289 113.255 114.554 -0.016 0.000 2.901 209 T HA 0.369 4.718 4.350 -0.002 0.000 0.293 209 T C -1.987 172.703 174.700 -0.017 0.000 1.084 209 T CA -1.468 60.641 62.100 0.014 0.000 1.008 209 T CB 1.608 70.481 68.868 0.008 0.000 1.170 209 T HN 0.315 nan 8.240 nan 0.000 0.509 210 P HA 0.289 nan 4.420 nan 0.000 0.236 210 P C -0.356 176.850 177.300 -0.157 0.000 1.177 210 P CA 0.401 63.558 63.100 0.095 0.000 0.773 210 P CB 0.053 31.967 31.700 0.357 0.000 0.878 211 F N 0.000 119.519 119.950 -0.718 0.000 2.286 211 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 211 F CA 0.000 57.406 58.000 -0.989 0.000 1.383 211 F CB 0.000 37.979 39.000 -1.701 0.000 1.145 211 F HN 0.000 nan 8.300 nan 0.000 0.574