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 1px6_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIYTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ANYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.099 177.300 -0.335 0.000 1.155 1 P CA 0.000 62.652 63.100 -0.747 0.000 0.800 1 P CB 0.000 31.183 31.700 -0.861 0.000 0.726 2 P HA 0.224 nan 4.420 nan 0.000 0.271 2 P C -1.087 176.039 177.300 -0.290 0.000 1.218 2 P CA 0.175 63.107 63.100 -0.280 0.000 0.780 2 P CB 0.416 32.037 31.700 -0.131 0.000 0.901 3 Y N -0.040 120.236 120.300 -0.041 0.000 2.320 3 Y HA 0.402 4.954 4.550 0.003 0.000 0.334 3 Y C 0.912 176.742 175.900 -0.117 0.000 1.055 3 Y CA -0.198 57.809 58.100 -0.155 0.000 1.143 3 Y CB 1.370 39.862 38.460 0.054 0.000 1.193 3 Y HN 0.216 nan 8.280 nan 0.000 0.477 4 T N 3.261 117.704 114.554 -0.186 0.000 2.879 4 T HA 0.447 4.798 4.350 0.003 0.000 0.290 4 T C -0.978 173.671 174.700 -0.085 0.000 0.993 4 T CA -0.756 61.313 62.100 -0.051 0.000 0.975 4 T CB 1.058 69.879 68.868 -0.079 0.000 0.981 4 T HN 0.522 nan 8.240 nan 0.000 0.439 5 V N 2.578 122.596 119.914 0.174 0.000 2.435 5 V HA 0.818 4.940 4.120 0.003 0.000 0.290 5 V C -0.642 175.547 176.094 0.158 0.000 1.030 5 V CA -0.522 61.905 62.300 0.211 0.000 0.881 5 V CB 1.270 33.241 31.823 0.247 0.000 0.983 5 V HN 0.632 nan 8.190 nan 0.000 0.445 6 V N 7.635 127.619 119.914 0.116 0.000 2.347 6 V HA 0.627 4.749 4.120 0.003 0.000 0.280 6 V C -0.542 175.622 176.094 0.118 0.000 1.021 6 V CA -0.275 62.077 62.300 0.087 0.000 0.847 6 V CB 0.682 32.538 31.823 0.055 0.000 0.990 6 V HN 0.979 nan 8.190 nan 0.000 0.444 7 Y N 4.288 124.502 120.300 -0.142 0.000 2.677 7 Y HA 0.609 5.160 4.550 0.003 0.000 0.334 7 Y C -0.715 175.000 175.900 -0.308 0.000 1.196 7 Y CA -1.913 56.029 58.100 -0.262 0.000 1.059 7 Y CB 1.434 39.859 38.460 -0.058 0.000 1.315 7 Y HN 0.489 nan 8.280 nan 0.000 0.455 8 F N 3.978 123.527 119.950 -0.669 0.000 2.480 8 F HA 0.319 4.848 4.527 0.004 0.000 0.319 8 F C -1.602 174.010 175.800 -0.314 0.000 1.230 8 F CA -1.665 56.025 58.000 -0.518 0.000 1.285 8 F CB -0.007 38.588 39.000 -0.675 0.000 1.208 8 F HN 0.205 nan 8.300 nan 0.000 0.579 9 P HA 0.142 nan 4.420 nan 0.000 0.230 9 P C -0.992 176.328 177.300 0.034 0.000 1.791 9 P CA 0.282 63.410 63.100 0.046 0.000 1.020 9 P CB -0.145 31.581 31.700 0.042 0.000 1.977 10 V N -0.936 119.014 119.914 0.060 0.000 3.159 10 V HA 0.473 4.595 4.120 0.003 0.000 0.308 10 V C 1.261 177.494 176.094 0.232 0.000 1.190 10 V CA -1.186 61.168 62.300 0.091 0.000 1.037 10 V CB 2.426 34.283 31.823 0.058 0.000 1.060 10 V HN -0.037 nan 8.190 nan 0.000 0.437 11 R N 1.514 122.102 120.500 0.146 0.000 2.055 11 R HA 0.293 4.635 4.340 0.003 0.000 0.228 11 R C 1.716 178.179 176.300 0.271 0.000 1.143 11 R CA 1.348 57.539 56.100 0.152 0.000 0.945 11 R CB -0.818 29.470 30.300 -0.020 0.000 0.841 11 R HN 1.447 nan 8.270 nan 0.000 0.429 12 G N 1.207 110.163 108.800 0.260 0.000 2.661 12 G HA2 -0.415 3.547 3.960 0.003 0.000 0.327 12 G HA3 -0.415 3.547 3.960 0.003 0.000 0.327 12 G C 0.512 175.534 174.900 0.203 0.000 1.320 12 G CA 0.919 46.210 45.100 0.318 0.000 0.997 12 G HN 0.407 nan 8.290 nan 0.000 0.543 13 R N -0.782 119.819 120.500 0.169 0.000 2.313 13 R HA 0.229 4.571 4.340 0.003 0.000 0.199 13 R C 1.807 177.977 176.300 -0.217 0.000 0.958 13 R CA 0.675 56.764 56.100 -0.017 0.000 1.047 13 R CB -0.353 29.953 30.300 0.010 0.000 0.955 13 R HN 0.399 nan 8.270 nan 0.000 0.481 14 C N -1.063 118.055 119.300 -0.303 0.000 3.070 14 C HA 0.302 4.763 4.460 0.003 0.000 0.280 14 C C 2.409 177.355 174.990 -0.073 0.000 1.264 14 C CA -0.206 58.633 59.018 -0.300 0.000 1.690 14 C CB 0.096 27.570 27.740 -0.443 0.000 2.049 14 C HN 0.544 nan 8.230 nan 0.000 0.636 15 A N 1.483 124.332 122.820 0.049 0.000 1.873 15 A HA -0.071 4.250 4.320 0.003 0.000 0.218 15 A C 2.362 180.023 177.584 0.128 0.000 1.193 15 A CA 2.347 54.496 52.037 0.187 0.000 0.629 15 A CB -0.933 18.195 19.000 0.214 0.000 0.826 15 A HN 0.559 nan 8.150 nan 0.000 0.447 16 A N 0.072 122.916 122.820 0.039 0.000 1.877 16 A HA 0.010 4.332 4.320 0.003 0.000 0.216 16 A C 2.136 179.638 177.584 -0.138 0.000 1.186 16 A CA 1.801 53.845 52.037 0.012 0.000 0.620 16 A CB -0.840 18.174 19.000 0.024 0.000 0.822 16 A HN 1.090 nan 8.150 nan 0.000 0.443 17 L N -1.733 119.349 121.223 -0.235 0.000 2.141 17 L HA 0.008 4.350 4.340 0.003 0.000 0.209 17 L C 2.137 178.659 176.870 -0.581 0.000 1.094 17 L CA 1.942 56.526 54.840 -0.425 0.000 0.763 17 L CB -0.744 41.029 42.059 -0.476 0.000 0.908 17 L HN 0.182 nan 8.230 nan 0.000 0.437 18 R N -0.196 120.033 120.500 -0.451 0.000 2.066 18 R HA 0.012 4.354 4.340 0.003 0.000 0.232 18 R C 2.311 178.156 176.300 -0.758 0.000 1.131 18 R CA 1.985 57.721 56.100 -0.608 0.000 0.955 18 R CB -0.498 29.805 30.300 0.004 0.000 0.851 18 R HN 0.409 nan 8.270 nan 0.000 0.432 19 M N 0.503 119.875 119.600 -0.381 0.000 2.108 19 M HA -0.198 4.284 4.480 0.003 0.000 0.261 19 M C 2.410 178.335 176.300 -0.626 0.000 1.066 19 M CA 1.556 56.656 55.300 -0.333 0.000 1.107 19 M CB -0.403 32.230 32.600 0.057 0.000 1.356 19 M HN 0.237 nan 8.290 nan 0.000 0.406 20 L N 0.737 121.401 121.223 -0.931 0.000 1.989 20 L HA -0.243 4.098 4.340 0.003 0.000 0.211 20 L C 2.300 178.655 176.870 -0.859 0.000 1.071 20 L CA 1.487 55.461 54.840 -1.444 0.000 0.749 20 L CB -0.247 41.120 42.059 -1.152 0.000 0.890 20 L HN 0.273 nan 8.230 nan 0.000 0.431 21 L N -0.348 120.389 121.223 -0.811 0.000 2.042 21 L HA -0.229 4.113 4.340 0.003 0.000 0.210 21 L C 2.801 179.438 176.870 -0.389 0.000 1.076 21 L CA 1.260 55.690 54.840 -0.684 0.000 0.749 21 L CB -0.842 40.530 42.059 -1.145 0.000 0.893 21 L HN 0.388 nan 8.230 nan 0.000 0.432 22 A N -0.256 122.283 122.820 -0.467 0.000 1.872 22 A HA -0.256 4.065 4.320 0.003 0.000 0.214 22 A C 1.982 179.489 177.584 -0.128 0.000 1.187 22 A CA 1.915 53.828 52.037 -0.206 0.000 0.614 22 A CB -0.609 18.068 19.000 -0.538 0.000 0.826 22 A HN 0.401 nan 8.150 nan 0.000 0.442 23 D N -0.916 119.373 120.400 -0.185 0.000 2.178 23 D HA -0.110 4.532 4.640 0.003 0.000 0.201 23 D C 1.666 177.945 176.300 -0.034 0.000 0.980 23 D CA 0.965 54.941 54.000 -0.039 0.000 0.842 23 D CB 0.021 40.884 40.800 0.104 0.000 0.948 23 D HN 0.301 nan 8.370 nan 0.000 0.472 24 Q N -0.619 119.113 119.800 -0.113 0.000 2.320 24 Q HA 0.216 4.557 4.340 0.003 0.000 0.201 24 Q C 1.177 177.165 176.000 -0.019 0.000 0.910 24 Q CA 0.586 56.349 55.803 -0.067 0.000 0.946 24 Q CB 0.603 29.267 28.738 -0.124 0.000 1.062 24 Q HN 0.376 nan 8.270 nan 0.000 0.503 25 G N 1.417 110.218 108.800 0.001 0.000 2.198 25 G HA2 -0.240 3.722 3.960 0.003 0.000 0.260 25 G HA3 -0.240 3.722 3.960 0.003 0.000 0.260 25 G C 0.117 175.067 174.900 0.084 0.000 1.025 25 G CA 0.149 45.276 45.100 0.045 0.000 0.769 25 G HN 0.206 nan 8.290 nan 0.000 0.507 26 Q N -0.058 119.807 119.800 0.108 0.000 2.260 26 Q HA 0.633 4.975 4.340 0.003 0.000 0.238 26 Q C 0.246 176.451 176.000 0.342 0.000 0.948 26 Q CA -0.114 55.815 55.803 0.210 0.000 0.895 26 Q CB 1.540 30.391 28.738 0.187 0.000 1.218 26 Q HN 0.274 nan 8.270 nan 0.000 0.470 27 S N 1.058 116.968 115.700 0.351 0.000 2.549 27 S HA 0.746 5.218 4.470 0.003 0.000 0.297 27 S C -0.848 174.066 174.600 0.523 0.000 1.115 27 S CA -0.754 57.632 58.200 0.311 0.000 1.059 27 S CB 0.773 64.048 63.200 0.126 0.000 1.046 27 S HN 0.585 nan 8.310 nan 0.000 0.506 28 W N 1.325 122.686 121.300 0.103 0.000 3.066 28 W HA 0.762 5.424 4.660 0.003 0.000 0.330 28 W C -1.648 174.912 176.519 0.068 0.000 1.253 28 W CA -1.004 56.414 57.345 0.122 0.000 1.187 28 W CB 0.607 30.156 29.460 0.148 0.000 1.434 28 W HN 0.455 nan 8.180 nan 0.000 0.572 29 K N 1.633 122.160 120.400 0.211 0.000 2.182 29 K HA 0.373 4.695 4.320 0.003 0.000 0.262 29 K C -0.718 175.993 176.600 0.185 0.000 0.957 29 K CA -0.265 56.056 56.287 0.058 0.000 0.842 29 K CB 1.415 33.942 32.500 0.044 0.000 1.099 29 K HN 0.414 nan 8.250 nan 0.000 0.438 30 E N 3.101 123.356 120.200 0.092 0.000 2.146 30 E HA 0.156 4.508 4.350 0.003 0.000 0.282 30 E C -0.838 175.824 176.600 0.105 0.000 0.989 30 E CA -0.321 56.182 56.400 0.172 0.000 0.799 30 E CB 1.453 31.252 29.700 0.165 0.000 1.088 30 E HN 0.550 nan 8.360 nan 0.000 0.397 31 E N 1.993 122.258 120.200 0.109 0.000 2.092 31 E HA 0.264 4.615 4.350 0.003 0.000 0.271 31 E C -0.705 175.936 176.600 0.068 0.000 0.919 31 E CA -0.528 55.914 56.400 0.070 0.000 0.760 31 E CB 1.711 31.442 29.700 0.052 0.000 1.106 31 E HN 0.140 nan 8.360 nan 0.000 0.408 32 V N 4.119 124.068 119.914 0.057 0.000 2.498 32 V HA 0.149 4.270 4.120 0.003 0.000 0.279 32 V C 0.042 176.148 176.094 0.020 0.000 1.048 32 V CA -0.541 61.785 62.300 0.044 0.000 0.967 32 V CB 1.411 33.267 31.823 0.055 0.000 0.988 32 V HN 0.382 nan 8.190 nan 0.000 0.473 33 V N 4.759 124.650 119.914 -0.037 0.000 2.357 33 V HA 0.351 4.472 4.120 0.003 0.000 0.284 33 V C 0.537 176.693 176.094 0.103 0.000 1.018 33 V CA -0.562 61.730 62.300 -0.014 0.000 0.841 33 V CB 1.746 33.456 31.823 -0.188 0.000 0.991 33 V HN 1.038 nan 8.190 nan 0.000 0.437 34 T N 1.563 116.208 114.554 0.151 0.000 2.899 34 T HA 0.237 4.589 4.350 0.003 0.000 0.295 34 T C 1.283 176.149 174.700 0.275 0.000 1.033 34 T CA 0.069 62.276 62.100 0.179 0.000 1.084 34 T CB 1.763 70.701 68.868 0.116 0.000 0.979 34 T HN 0.354 nan 8.240 nan 0.000 0.532 35 V N 1.507 121.545 119.914 0.206 0.000 2.469 35 V HA -0.165 3.957 4.120 0.003 0.000 0.251 35 V C 2.251 178.480 176.094 0.225 0.000 1.064 35 V CA 2.243 64.659 62.300 0.194 0.000 1.066 35 V CB -0.992 30.846 31.823 0.025 0.000 0.667 35 V HN 0.964 nan 8.190 nan 0.000 0.461 36 E N 0.216 120.508 120.200 0.153 0.000 2.051 36 E HA -0.173 4.179 4.350 0.003 0.000 0.192 36 E C 2.264 178.951 176.600 0.146 0.000 0.991 36 E CA 2.121 58.593 56.400 0.121 0.000 0.799 36 E CB -0.823 28.926 29.700 0.081 0.000 0.748 36 E HN 0.626 nan 8.360 nan 0.000 0.449 37 T N 0.379 115.038 114.554 0.175 0.000 2.788 37 T HA -0.171 4.181 4.350 0.003 0.000 0.268 37 T C 1.247 176.092 174.700 0.242 0.000 1.044 37 T CA 1.001 63.205 62.100 0.173 0.000 1.139 37 T CB -0.341 68.629 68.868 0.169 0.000 0.867 37 T HN 0.385 nan 8.240 nan 0.000 0.454 38 W N 1.791 123.164 121.300 0.122 0.000 2.379 38 W HA -0.125 4.536 4.660 0.002 0.000 0.307 38 W C 1.942 178.519 176.519 0.097 0.000 1.200 38 W CA 0.952 58.391 57.345 0.156 0.000 1.297 38 W CB -0.165 29.491 29.460 0.326 0.000 1.140 38 W HN 0.333 nan 8.180 nan 0.000 0.507 39 Q N 0.023 119.926 119.800 0.172 0.000 2.291 39 Q HA -0.228 4.114 4.340 0.003 0.000 0.206 39 Q C 2.046 178.020 176.000 -0.043 0.000 0.976 39 Q CA 1.191 57.009 55.803 0.025 0.000 0.875 39 Q CB -0.367 28.416 28.738 0.074 0.000 0.927 39 Q HN 0.220 nan 8.270 nan 0.000 0.450 40 E N -0.094 120.095 120.200 -0.018 0.000 2.204 40 E HA -0.181 4.171 4.350 0.003 0.000 0.195 40 E C 1.337 177.879 176.600 -0.096 0.000 0.990 40 E CA 1.304 57.683 56.400 -0.036 0.000 0.821 40 E CB 0.022 29.721 29.700 -0.002 0.000 0.750 40 E HN 0.469 nan 8.360 nan 0.000 0.477 41 G N 0.000 108.686 108.800 -0.191 0.000 2.299 41 G HA2 -0.406 3.555 3.960 0.003 0.000 0.237 41 G HA3 -0.406 3.555 3.960 0.003 0.000 0.237 41 G C 1.333 176.084 174.900 -0.250 0.000 1.027 41 G CA 1.365 46.304 45.100 -0.268 0.000 0.619 41 G HN 0.523 nan 8.290 nan 0.000 0.513 42 S N 0.453 116.062 115.700 -0.153 0.000 2.356 42 S HA 0.069 4.541 4.470 0.003 0.000 0.223 42 S C 2.315 176.849 174.600 -0.110 0.000 1.032 42 S CA 1.951 60.087 58.200 -0.107 0.000 1.005 42 S CB -0.285 62.883 63.200 -0.054 0.000 0.867 42 S HN 1.205 nan 8.310 nan 0.000 0.449 43 L N 2.103 123.267 121.223 -0.099 0.000 1.994 43 L HA 0.017 4.359 4.340 0.003 0.000 0.208 43 L C 2.566 179.368 176.870 -0.112 0.000 1.071 43 L CA 2.200 57.027 54.840 -0.023 0.000 0.745 43 L CB -1.008 41.126 42.059 0.124 0.000 0.892 43 L HN 0.393 nan 8.230 nan 0.000 0.431 44 K N -0.592 119.496 120.400 -0.519 0.000 2.044 44 K HA -0.247 4.075 4.320 0.003 0.000 0.210 44 K C 1.948 178.397 176.600 -0.252 0.000 1.049 44 K CA 1.762 57.635 56.287 -0.691 0.000 0.927 44 K CB -0.367 31.387 32.500 -1.245 0.000 0.713 44 K HN 0.483 nan 8.250 nan 0.000 0.443 45 A N 0.761 123.446 122.820 -0.226 0.000 1.978 45 A HA -0.151 4.171 4.320 0.003 0.000 0.220 45 A C 2.021 179.550 177.584 -0.092 0.000 1.170 45 A CA 2.174 54.130 52.037 -0.134 0.000 0.636 45 A CB -0.579 18.351 19.000 -0.116 0.000 0.810 45 A HN 0.592 nan 8.150 nan 0.000 0.448 46 S N -1.927 113.734 115.700 -0.065 0.000 2.562 46 S HA 0.052 4.523 4.470 0.003 0.000 0.221 46 S C 0.571 175.153 174.600 -0.031 0.000 0.975 46 S CA 0.148 58.333 58.200 -0.024 0.000 0.918 46 S CB -1.026 62.187 63.200 0.022 0.000 0.772 46 S HN 0.425 nan 8.310 nan 0.000 0.531 47 C N 2.625 121.883 119.300 -0.070 0.000 2.514 47 C HA 0.407 4.868 4.460 0.003 0.000 0.392 47 C C 1.835 176.513 174.990 -0.520 0.000 1.294 47 C CA -0.815 58.032 59.018 -0.285 0.000 1.957 47 C CB 0.071 27.804 27.740 -0.013 0.000 2.541 47 C HN 0.633 nan 8.230 nan 0.000 0.569 48 L N 3.679 124.286 121.223 -1.027 0.000 2.034 48 L HA -0.191 4.150 4.340 0.003 0.000 0.217 48 L C 1.256 177.752 176.870 -0.623 0.000 1.077 48 L CA 2.381 56.745 54.840 -0.793 0.000 0.769 48 L CB -0.536 40.938 42.059 -0.975 0.000 0.890 48 L HN 0.791 nan 8.230 nan 0.000 0.435 49 Y N -0.373 119.759 120.300 -0.280 0.000 2.658 49 Y HA 0.487 5.038 4.550 0.003 0.000 0.276 49 Y C 1.594 177.479 175.900 -0.025 0.000 1.167 49 Y CA -0.330 57.712 58.100 -0.097 0.000 1.230 49 Y CB -0.200 38.237 38.460 -0.039 0.000 1.144 49 Y HN 0.242 nan 8.280 nan 0.000 0.529 50 G N 0.619 109.453 108.800 0.056 0.000 2.225 50 G HA2 -0.262 3.700 3.960 0.003 0.000 0.267 50 G HA3 -0.262 3.700 3.960 0.003 0.000 0.267 50 G C -0.008 175.124 174.900 0.387 0.000 1.024 50 G CA 0.330 45.517 45.100 0.146 0.000 0.784 50 G HN 0.425 nan 8.290 nan 0.000 0.507 51 Q N -1.577 118.444 119.800 0.368 0.000 2.501 51 Q HA 0.764 5.105 4.340 0.003 0.000 0.288 51 Q C -0.282 175.922 176.000 0.341 0.000 1.051 51 Q CA -0.990 55.057 55.803 0.406 0.000 0.788 51 Q CB 1.971 30.880 28.738 0.285 0.000 1.469 51 Q HN 0.233 nan 8.270 nan 0.000 0.416 52 L N 1.452 122.791 121.223 0.194 0.000 2.313 52 L HA 0.624 4.966 4.340 0.003 0.000 0.268 52 L C -2.141 174.906 176.870 0.296 0.000 1.010 52 L CA -2.115 52.834 54.840 0.182 0.000 0.814 52 L CB 1.396 43.355 42.059 -0.168 0.000 1.304 52 L HN 0.440 nan 8.230 nan 0.000 0.441 53 P HA 0.084 nan 4.420 nan 0.000 0.272 53 P C -1.443 175.959 177.300 0.170 0.000 1.223 53 P CA -0.298 62.868 63.100 0.111 0.000 0.784 53 P CB 1.200 32.788 31.700 -0.186 0.000 0.923 54 K N 2.024 122.501 120.400 0.128 0.000 2.207 54 K HA 0.489 4.811 4.320 0.003 0.000 0.255 54 K C -1.775 174.833 176.600 0.013 0.000 0.941 54 K CA -0.718 55.561 56.287 -0.014 0.000 0.825 54 K CB 0.906 33.433 32.500 0.046 0.000 1.119 54 K HN 0.338 nan 8.250 nan 0.000 0.430 55 F N 2.862 122.649 119.950 -0.271 0.000 2.539 55 F HA 0.293 4.822 4.527 0.003 0.000 0.318 55 F C -1.075 174.628 175.800 -0.163 0.000 1.135 55 F CA -0.532 57.365 58.000 -0.171 0.000 0.915 55 F CB 2.089 40.989 39.000 -0.167 0.000 1.176 55 F HN 0.499 nan 8.300 nan 0.000 0.440 56 Q N 4.215 123.637 119.800 -0.630 0.000 2.333 56 Q HA 0.315 4.657 4.340 0.003 0.000 0.265 56 Q C -1.764 173.894 176.000 -0.569 0.000 0.989 56 Q CA -0.330 55.206 55.803 -0.445 0.000 0.842 56 Q CB 1.324 29.902 28.738 -0.267 0.000 1.262 56 Q HN 0.551 nan 8.270 nan 0.000 0.451 57 D N 3.463 123.693 120.400 -0.284 0.000 2.454 57 D HA 0.479 5.120 4.640 0.003 0.000 0.247 57 D C 0.634 176.884 176.300 -0.083 0.000 1.129 57 D CA 0.737 54.680 54.000 -0.095 0.000 0.877 57 D CB 0.544 41.491 40.800 0.244 0.000 1.082 57 D HN 0.691 nan 8.370 nan 0.000 0.537 58 G N 4.901 113.623 108.800 -0.131 0.000 2.634 58 G HA2 -0.347 3.615 3.960 0.003 0.000 0.318 58 G HA3 -0.347 3.615 3.960 0.003 0.000 0.318 58 G C 0.654 175.506 174.900 -0.080 0.000 1.207 58 G CA 0.779 45.820 45.100 -0.098 0.000 0.987 58 G HN 0.631 nan 8.290 nan 0.000 0.547 59 D N 0.459 120.826 120.400 -0.055 0.000 2.340 59 D HA 0.302 4.944 4.640 0.003 0.000 0.217 59 D C 0.880 177.151 176.300 -0.048 0.000 1.081 59 D CA -0.001 53.971 54.000 -0.048 0.000 0.842 59 D CB 0.313 41.093 40.800 -0.032 0.000 0.934 59 D HN 0.463 nan 8.370 nan 0.000 0.511 60 L N 1.433 122.623 121.223 -0.055 0.000 2.275 60 L HA 0.392 4.734 4.340 0.003 0.000 0.288 60 L C -0.739 176.068 176.870 -0.104 0.000 1.046 60 L CA 0.070 54.871 54.840 -0.065 0.000 0.805 60 L CB 1.709 43.732 42.059 -0.059 0.000 1.193 60 L HN -0.248 nan 8.230 nan 0.000 0.426 61 T N 6.664 121.154 114.554 -0.107 0.000 2.771 61 T HA 0.609 4.961 4.350 0.003 0.000 0.281 61 T C -0.229 174.349 174.700 -0.204 0.000 0.982 61 T CA -0.285 61.712 62.100 -0.173 0.000 0.978 61 T CB 0.624 69.404 68.868 -0.147 0.000 0.930 61 T HN 0.450 nan 8.240 nan 0.000 0.447 62 L N 2.939 124.008 121.223 -0.257 0.000 2.323 62 L HA 0.699 5.041 4.340 0.003 0.000 0.265 62 L C -1.105 175.516 176.870 -0.416 0.000 1.012 62 L CA -1.179 53.539 54.840 -0.204 0.000 0.820 62 L CB 1.619 43.627 42.059 -0.084 0.000 1.334 62 L HN 0.595 nan 8.230 nan 0.000 0.427 63 Y N -0.455 119.892 120.300 0.077 0.000 2.633 63 Y HA 0.532 5.084 4.550 0.003 0.000 0.339 63 Y C -0.749 175.221 175.900 0.117 0.000 1.045 63 Y CA -0.825 57.346 58.100 0.118 0.000 1.098 63 Y CB 1.550 40.105 38.460 0.158 0.000 1.296 63 Y HN 0.426 nan 8.280 nan 0.000 0.494 64 Q N -0.008 119.962 119.800 0.283 0.000 2.554 64 Q HA -0.124 4.218 4.340 0.003 0.000 0.224 64 Q C 0.810 176.819 176.000 0.015 0.000 1.291 64 Q CA 0.542 56.429 55.803 0.141 0.000 0.526 64 Q CB -0.924 27.897 28.738 0.138 0.000 0.663 64 Q HN 0.991 nan 8.270 nan 0.000 0.319 65 S N 1.314 117.002 115.700 -0.020 0.000 2.374 65 S HA -0.191 4.281 4.470 0.003 0.000 0.227 65 S C 1.152 175.675 174.600 -0.129 0.000 1.037 65 S CA 1.547 59.684 58.200 -0.105 0.000 1.024 65 S CB 0.022 63.169 63.200 -0.089 0.000 0.861 65 S HN 0.639 nan 8.310 nan 0.000 0.456 66 N N 1.106 119.763 118.700 -0.073 0.000 2.331 66 N HA 0.004 4.745 4.740 0.003 0.000 0.180 66 N C 1.652 177.078 175.510 -0.139 0.000 1.019 66 N CA 1.433 54.433 53.050 -0.084 0.000 0.881 66 N CB -0.748 37.730 38.487 -0.014 0.000 0.972 66 N HN 0.503 nan 8.380 nan 0.000 0.435 67 T N 1.861 116.360 114.554 -0.092 0.000 2.746 67 T HA 0.034 4.386 4.350 0.003 0.000 0.267 67 T C 2.114 176.717 174.700 -0.162 0.000 1.039 67 T CA 0.598 62.646 62.100 -0.086 0.000 1.142 67 T CB -0.030 68.832 68.868 -0.009 0.000 0.866 67 T HN 0.170 nan 8.240 nan 0.000 0.444 68 I N 0.686 121.112 120.570 -0.240 0.000 2.179 68 I HA -0.145 4.027 4.170 0.003 0.000 0.242 68 I C 2.274 178.118 176.117 -0.455 0.000 1.088 68 I CA 1.204 62.244 61.300 -0.433 0.000 1.357 68 I CB -0.443 37.165 38.000 -0.653 0.000 1.051 68 I HN 0.193 nan 8.210 nan 0.000 0.409 69 L N 0.194 121.164 121.223 -0.422 0.000 2.017 69 L HA -0.206 4.135 4.340 0.003 0.000 0.208 69 L C 2.809 179.203 176.870 -0.794 0.000 1.073 69 L CA 1.504 56.057 54.840 -0.478 0.000 0.745 69 L CB -0.529 41.357 42.059 -0.288 0.000 0.894 69 L HN 0.168 nan 8.230 nan 0.000 0.432 70 R N -1.346 118.665 120.500 -0.815 0.000 2.115 70 R HA -0.184 4.157 4.340 0.003 0.000 0.230 70 R C 2.281 178.379 176.300 -0.336 0.000 1.111 70 R CA 1.221 56.801 56.100 -0.866 0.000 0.976 70 R CB -0.425 29.619 30.300 -0.427 0.000 0.870 70 R HN 0.388 nan 8.270 nan 0.000 0.445 71 H N 0.996 119.884 119.070 -0.303 0.000 2.353 71 H HA -0.041 4.517 4.556 0.003 0.000 0.300 71 H C 1.851 177.088 175.328 -0.151 0.000 1.090 71 H CA 1.589 57.540 56.048 -0.162 0.000 1.327 71 H CB -0.142 29.540 29.762 -0.134 0.000 1.383 71 H HN 0.048 nan 8.280 nan 0.000 0.508 72 L N -0.760 120.246 121.223 -0.362 0.000 2.109 72 L HA -0.011 4.331 4.340 0.003 0.000 0.207 72 L C 2.828 179.549 176.870 -0.250 0.000 1.086 72 L CA 0.976 55.591 54.840 -0.375 0.000 0.760 72 L CB -0.738 41.062 42.059 -0.432 0.000 0.910 72 L HN 0.489 nan 8.230 nan 0.000 0.437 73 G N -0.197 108.453 108.800 -0.251 0.000 2.418 73 G HA2 -0.289 3.673 3.960 0.003 0.000 0.217 73 G HA3 -0.289 3.673 3.960 0.003 0.000 0.217 73 G C 1.769 176.731 174.900 0.104 0.000 1.158 73 G CA 0.710 45.782 45.100 -0.046 0.000 0.771 73 G HN 0.241 nan 8.290 nan 0.000 0.545 74 R N 0.125 120.678 120.500 0.088 0.000 2.073 74 R HA -0.048 4.293 4.340 0.003 0.000 0.229 74 R C 2.899 179.200 176.300 0.002 0.000 1.120 74 R CA 1.886 58.064 56.100 0.130 0.000 0.967 74 R CB -0.367 29.992 30.300 0.097 0.000 0.862 74 R HN 0.461 nan 8.270 nan 0.000 0.436 75 T N -1.682 112.806 114.554 -0.109 0.000 3.023 75 T HA 0.002 4.354 4.350 0.003 0.000 0.266 75 T C 1.339 176.011 174.700 -0.048 0.000 1.093 75 T CA 0.472 62.510 62.100 -0.103 0.000 1.129 75 T CB 0.143 68.886 68.868 -0.209 0.000 0.899 75 T HN 0.058 nan 8.240 nan 0.000 0.491 76 L N 1.181 122.376 121.223 -0.047 0.000 2.607 76 L HA 0.508 4.849 4.340 0.003 0.000 0.228 76 L C 1.696 178.573 176.870 0.012 0.000 1.123 76 L CA 0.245 55.075 54.840 -0.018 0.000 0.890 76 L CB -0.610 41.422 42.059 -0.046 0.000 1.103 76 L HN 0.584 nan 8.230 nan 0.000 0.468 77 G N 0.749 109.571 108.800 0.036 0.000 2.272 77 G HA2 -0.270 3.692 3.960 0.003 0.000 0.280 77 G HA3 -0.270 3.692 3.960 0.003 0.000 0.280 77 G C 0.255 175.201 174.900 0.077 0.000 1.067 77 G CA 0.305 45.441 45.100 0.060 0.000 0.902 77 G HN 0.319 nan 8.290 nan 0.000 0.500 78 L N -0.610 120.683 121.223 0.117 0.000 2.892 78 L HA 0.418 4.760 4.340 0.003 0.000 0.251 78 L C 0.079 177.079 176.870 0.216 0.000 1.339 78 L CA -0.669 54.237 54.840 0.110 0.000 0.900 78 L CB 0.462 42.575 42.059 0.089 0.000 1.246 78 L HN 0.210 nan 8.230 nan 0.000 0.524 79 Y N 0.861 121.222 120.300 0.102 0.000 2.810 79 Y HA 0.500 5.051 4.550 0.003 0.000 0.255 79 Y C 0.659 176.599 175.900 0.067 0.000 0.979 79 Y CA -0.488 57.705 58.100 0.155 0.000 1.106 79 Y CB 0.842 39.411 38.460 0.180 0.000 1.209 79 Y HN 0.370 nan 8.280 nan 0.000 0.646 80 G N 1.613 110.536 108.800 0.204 0.000 2.758 80 G HA2 -0.264 3.697 3.960 0.003 0.000 0.686 80 G HA3 -0.264 3.697 3.960 0.003 0.000 0.686 80 G C 0.601 175.554 174.900 0.090 0.000 1.389 80 G CA -0.165 45.011 45.100 0.127 0.000 0.845 80 G HN 0.486 nan 8.290 nan 0.000 0.572 81 K N -0.337 120.098 120.400 0.059 0.000 2.361 81 K HA 0.276 4.598 4.320 0.003 0.000 0.196 81 K C 0.540 177.158 176.600 0.030 0.000 1.039 81 K CA 1.465 57.778 56.287 0.042 0.000 1.001 81 K CB 0.201 32.723 32.500 0.037 0.000 0.795 81 K HN 0.872 nan 8.250 nan 0.000 0.495 82 D N -1.281 119.137 120.400 0.029 0.000 2.692 82 D HA 0.008 4.650 4.640 0.003 0.000 0.303 82 D C 0.246 176.551 176.300 0.008 0.000 1.278 82 D CA -0.827 53.180 54.000 0.013 0.000 0.852 82 D CB 0.647 41.454 40.800 0.012 0.000 1.375 82 D HN -0.127 nan 8.370 nan 0.000 0.453 83 Q N -0.883 118.913 119.800 -0.006 0.000 2.181 83 Q HA -0.234 4.108 4.340 0.003 0.000 0.205 83 Q C 1.684 177.688 176.000 0.007 0.000 0.980 83 Q CA 1.696 57.490 55.803 -0.014 0.000 0.862 83 Q CB 0.014 28.741 28.738 -0.018 0.000 0.905 83 Q HN 0.583 nan 8.270 nan 0.000 0.429 84 Q N 0.679 120.487 119.800 0.014 0.000 2.049 84 Q HA -0.161 4.180 4.340 0.003 0.000 0.198 84 Q C 1.643 177.663 176.000 0.033 0.000 0.971 84 Q CA 1.064 56.879 55.803 0.020 0.000 0.833 84 Q CB 0.222 28.968 28.738 0.014 0.000 0.896 84 Q HN 0.345 nan 8.270 nan 0.000 0.434 85 E N -0.027 120.197 120.200 0.039 0.000 2.110 85 E HA -0.196 4.155 4.350 0.003 0.000 0.193 85 E C 1.914 178.569 176.600 0.091 0.000 0.988 85 E CA 0.783 57.214 56.400 0.052 0.000 0.804 85 E CB -0.115 29.616 29.700 0.053 0.000 0.745 85 E HN 0.474 nan 8.360 nan 0.000 0.458 86 A N 1.595 124.485 122.820 0.117 0.000 1.908 86 A HA -0.187 4.135 4.320 0.003 0.000 0.218 86 A C 2.393 180.113 177.584 0.227 0.000 1.181 86 A CA 1.845 54.017 52.037 0.226 0.000 0.627 86 A CB -0.585 18.434 19.000 0.033 0.000 0.818 86 A HN 0.306 nan 8.150 nan 0.000 0.445 87 A N -0.308 122.582 122.820 0.116 0.000 1.898 87 A HA -0.008 4.313 4.320 0.003 0.000 0.216 87 A C 2.154 179.786 177.584 0.081 0.000 1.181 87 A CA 1.450 53.544 52.037 0.096 0.000 0.620 87 A CB -0.582 18.449 19.000 0.052 0.000 0.819 87 A HN 0.480 nan 8.150 nan 0.000 0.442 88 L N -0.473 120.783 121.223 0.055 0.000 2.093 88 L HA -0.146 4.196 4.340 0.003 0.000 0.208 88 L C 2.482 179.356 176.870 0.006 0.000 1.085 88 L CA 0.883 55.737 54.840 0.023 0.000 0.755 88 L CB -0.641 41.424 42.059 0.010 0.000 0.904 88 L HN 0.232 nan 8.230 nan 0.000 0.435 89 V N -0.180 119.741 119.914 0.011 0.000 2.332 89 V HA -0.304 3.817 4.120 0.003 0.000 0.248 89 V C 2.161 178.201 176.094 -0.091 0.000 1.055 89 V CA 1.942 64.174 62.300 -0.112 0.000 1.038 89 V CB -0.511 31.224 31.823 -0.145 0.000 0.651 89 V HN 0.434 nan 8.190 nan 0.000 0.450 90 D N -0.618 119.838 120.400 0.094 0.000 2.117 90 D HA -0.205 4.437 4.640 0.003 0.000 0.197 90 D C 2.062 178.409 176.300 0.079 0.000 0.987 90 D CA 1.614 55.703 54.000 0.147 0.000 0.829 90 D CB -0.248 40.676 40.800 0.208 0.000 0.961 90 D HN 0.412 nan 8.370 nan 0.000 0.460 91 M N 0.354 119.985 119.600 0.051 0.000 2.159 91 M HA -0.157 4.325 4.480 0.003 0.000 0.263 91 M C 1.871 178.189 176.300 0.030 0.000 1.063 91 M CA 1.105 56.422 55.300 0.029 0.000 1.110 91 M CB 0.154 32.758 32.600 0.008 0.000 1.374 91 M HN -0.156 nan 8.290 nan 0.000 0.411 92 V N 0.932 120.859 119.914 0.021 0.000 2.307 92 V HA -0.273 3.849 4.120 0.003 0.000 0.245 92 V C 2.015 178.169 176.094 0.099 0.000 1.045 92 V CA 2.277 64.623 62.300 0.077 0.000 1.024 92 V CB -1.113 30.711 31.823 0.001 0.000 0.651 92 V HN 0.574 nan 8.190 nan 0.000 0.449 93 N N 0.155 118.863 118.700 0.014 0.000 2.188 93 N HA -0.162 4.580 4.740 0.003 0.000 0.184 93 N C 1.448 177.016 175.510 0.096 0.000 1.018 93 N CA 1.326 54.402 53.050 0.045 0.000 0.858 93 N CB -0.160 38.389 38.487 0.103 0.000 0.989 93 N HN 0.425 nan 8.380 nan 0.000 0.426 94 D N -0.864 119.592 120.400 0.095 0.000 2.144 94 D HA -0.055 4.587 4.640 0.003 0.000 0.199 94 D C 1.849 178.208 176.300 0.098 0.000 0.984 94 D CA 1.219 55.271 54.000 0.087 0.000 0.834 94 D CB -0.786 40.055 40.800 0.068 0.000 0.955 94 D HN 0.423 nan 8.370 nan 0.000 0.465 95 G N 0.596 109.469 108.800 0.122 0.000 2.418 95 G HA2 -0.194 3.768 3.960 0.003 0.000 0.217 95 G HA3 -0.194 3.768 3.960 0.003 0.000 0.217 95 G C 1.857 176.946 174.900 0.315 0.000 1.158 95 G CA 0.671 45.873 45.100 0.171 0.000 0.771 95 G HN 0.230 nan 8.290 nan 0.000 0.545 96 V N 0.938 121.017 119.914 0.276 0.000 2.295 96 V HA -0.168 3.954 4.120 0.003 0.000 0.246 96 V C 2.685 178.839 176.094 0.099 0.000 1.049 96 V CA 2.341 64.702 62.300 0.101 0.000 1.024 96 V CB -0.328 31.467 31.823 -0.046 0.000 0.648 96 V HN 0.498 nan 8.190 nan 0.000 0.447 97 E N 0.669 120.929 120.200 0.099 0.000 2.085 97 E HA -0.247 4.104 4.350 0.003 0.000 0.194 97 E C 1.768 178.434 176.600 0.110 0.000 0.994 97 E CA 1.833 58.290 56.400 0.094 0.000 0.801 97 E CB -0.415 29.332 29.700 0.080 0.000 0.743 97 E HN 0.590 nan 8.360 nan 0.000 0.453 98 D N -0.316 120.150 120.400 0.111 0.000 2.104 98 D HA -0.160 4.482 4.640 0.003 0.000 0.194 98 D C 1.861 178.246 176.300 0.142 0.000 0.994 98 D CA 1.109 55.174 54.000 0.108 0.000 0.830 98 D CB -0.360 40.490 40.800 0.083 0.000 0.959 98 D HN 0.234 nan 8.370 nan 0.000 0.452 99 L N 0.788 122.108 121.223 0.161 0.000 2.109 99 L HA -0.016 4.326 4.340 0.003 0.000 0.207 99 L C 2.203 179.248 176.870 0.291 0.000 1.086 99 L CA 1.404 56.364 54.840 0.200 0.000 0.760 99 L CB -0.388 41.761 42.059 0.150 0.000 0.910 99 L HN -0.131 nan 8.230 nan 0.000 0.437 100 R N -1.389 119.248 120.500 0.229 0.000 2.096 100 R HA -0.187 4.154 4.340 0.003 0.000 0.235 100 R C 2.297 178.779 176.300 0.303 0.000 1.127 100 R CA 1.883 58.139 56.100 0.262 0.000 0.968 100 R CB -0.601 29.793 30.300 0.157 0.000 0.861 100 R HN 0.498 nan 8.270 nan 0.000 0.440 101 C N 0.669 120.103 119.300 0.224 0.000 2.440 101 C HA -0.017 4.445 4.460 0.003 0.000 0.278 101 C C 2.361 177.483 174.990 0.220 0.000 1.295 101 C CA 0.765 59.898 59.018 0.192 0.000 1.738 101 C CB -0.538 27.282 27.740 0.134 0.000 1.987 101 C HN 0.509 nan 8.230 nan 0.000 0.492 102 K N -0.444 120.119 120.400 0.272 0.000 2.057 102 K HA -0.157 4.165 4.320 0.003 0.000 0.206 102 K C 1.945 178.766 176.600 0.369 0.000 1.050 102 K CA 1.483 57.968 56.287 0.331 0.000 0.935 102 K CB -0.413 32.320 32.500 0.389 0.000 0.715 102 K HN 0.631 nan 8.250 nan 0.000 0.439 103 Y N 1.875 122.354 120.300 0.298 0.000 2.128 103 Y HA -0.211 4.341 4.550 0.004 0.000 0.284 103 Y C 1.862 177.770 175.900 0.014 0.000 1.154 103 Y CA 1.429 59.579 58.100 0.083 0.000 1.149 103 Y CB -0.169 38.394 38.460 0.172 0.000 0.976 103 Y HN -0.068 nan 8.280 nan 0.000 0.505 104 I N -0.809 119.896 120.570 0.225 0.000 2.315 104 I HA -0.299 3.873 4.170 0.003 0.000 0.248 104 I C 2.771 178.981 176.117 0.154 0.000 1.117 104 I CA 1.516 62.943 61.300 0.212 0.000 1.404 104 I CB -0.564 37.610 38.000 0.290 0.000 1.071 104 I HN 0.265 nan 8.210 nan 0.000 0.419 105 S N 1.058 116.820 115.700 0.104 0.000 2.348 105 S HA -0.200 4.271 4.470 0.003 0.000 0.221 105 S C 2.042 176.642 174.600 0.002 0.000 1.033 105 S CA 1.435 59.683 58.200 0.079 0.000 1.010 105 S CB -0.365 62.889 63.200 0.090 0.000 0.891 105 S HN 0.334 nan 8.310 nan 0.000 0.442 106 L N 2.144 123.297 121.223 -0.116 0.000 1.971 106 L HA -0.115 4.227 4.340 0.003 0.000 0.215 106 L C 2.129 178.880 176.870 -0.199 0.000 1.072 106 L CA 1.964 56.657 54.840 -0.244 0.000 0.758 106 L CB -0.810 40.888 42.059 -0.603 0.000 0.889 106 L HN 0.329 nan 8.230 nan 0.000 0.433 107 I N -1.013 119.360 120.570 -0.329 0.000 2.151 107 I HA -0.338 3.833 4.170 0.003 0.000 0.243 107 I C 2.370 178.281 176.117 -0.344 0.000 1.080 107 I CA 1.931 63.008 61.300 -0.373 0.000 1.339 107 I CB -1.361 36.199 38.000 -0.733 0.000 1.039 107 I HN 0.361 nan 8.210 nan 0.000 0.409 108 Y N 0.064 120.307 120.300 -0.096 0.000 2.478 108 Y HA -0.010 4.541 4.550 0.002 0.000 0.261 108 Y C 2.253 178.129 175.900 -0.040 0.000 1.127 108 Y CA 0.948 59.006 58.100 -0.069 0.000 1.288 108 Y CB 0.002 38.424 38.460 -0.063 0.000 1.084 108 Y HN 0.281 nan 8.280 nan 0.000 0.530 109 T N -4.474 110.137 114.554 0.094 0.000 2.986 109 T HA 0.176 4.528 4.350 0.003 0.000 0.264 109 T C 0.560 175.281 174.700 0.034 0.000 0.964 109 T CA -0.015 62.123 62.100 0.063 0.000 0.895 109 T CB -0.128 68.776 68.868 0.060 0.000 1.163 109 T HN 0.256 nan 8.240 nan 0.000 0.517 110 N N -0.601 118.111 118.700 0.020 0.000 2.471 110 N HA 0.118 4.860 4.740 0.003 0.000 0.264 110 N C -0.146 175.353 175.510 -0.018 0.000 1.493 110 N CA -0.166 52.887 53.050 0.005 0.000 0.932 110 N CB 0.399 38.884 38.487 -0.003 0.000 1.405 110 N HN 0.191 nan 8.380 nan 0.000 0.505 111 Y N 1.655 121.884 120.300 -0.118 0.000 2.070 111 Y HA -0.218 4.333 4.550 0.002 0.000 0.280 111 Y C 1.869 177.709 175.900 -0.101 0.000 1.148 111 Y CA 2.189 60.197 58.100 -0.153 0.000 1.125 111 Y CB 0.198 38.544 38.460 -0.189 0.000 0.975 111 Y HN 0.205 nan 8.280 nan 0.000 0.492 112 E N 0.333 120.606 120.200 0.121 0.000 2.038 112 E HA -0.210 4.142 4.350 0.003 0.000 0.195 112 E C 2.315 178.888 176.600 -0.044 0.000 1.000 112 E CA 1.695 58.128 56.400 0.055 0.000 0.803 112 E CB -0.809 28.938 29.700 0.078 0.000 0.750 112 E HN 0.548 nan 8.360 nan 0.000 0.448 113 A N 0.076 122.879 122.820 -0.028 0.000 1.968 113 A HA 0.063 4.385 4.320 0.003 0.000 0.217 113 A C 2.288 179.844 177.584 -0.047 0.000 1.169 113 A CA 1.528 53.549 52.037 -0.028 0.000 0.638 113 A CB -0.653 18.342 19.000 -0.008 0.000 0.812 113 A HN 0.324 nan 8.150 nan 0.000 0.446 114 G N -0.811 107.941 108.800 -0.080 0.000 2.796 114 G HA2 -0.009 3.952 3.960 0.003 0.000 0.210 114 G HA3 -0.009 3.952 3.960 0.003 0.000 0.210 114 G C 1.422 176.270 174.900 -0.086 0.000 1.146 114 G CA 0.720 45.783 45.100 -0.062 0.000 0.779 114 G HN 0.532 nan 8.290 nan 0.000 0.535 115 K N 0.893 121.159 120.400 -0.223 0.000 2.044 115 K HA -0.154 4.168 4.320 0.003 0.000 0.210 115 K C 1.842 178.409 176.600 -0.056 0.000 1.049 115 K CA 1.821 57.950 56.287 -0.264 0.000 0.927 115 K CB -0.130 32.078 32.500 -0.487 0.000 0.713 115 K HN 0.119 nan 8.250 nan 0.000 0.443 116 D N 0.885 121.258 120.400 -0.044 0.000 2.117 116 D HA -0.164 4.478 4.640 0.003 0.000 0.197 116 D C 1.610 177.933 176.300 0.038 0.000 0.987 116 D CA 1.227 55.228 54.000 0.003 0.000 0.829 116 D CB -0.245 40.552 40.800 -0.005 0.000 0.961 116 D HN 0.335 nan 8.370 nan 0.000 0.460 117 D N -0.092 120.332 120.400 0.041 0.000 2.117 117 D HA -0.160 4.482 4.640 0.003 0.000 0.198 117 D C 2.000 178.347 176.300 0.079 0.000 0.982 117 D CA 0.599 54.629 54.000 0.049 0.000 0.828 117 D CB -0.518 40.308 40.800 0.043 0.000 0.967 117 D HN 0.279 nan 8.370 nan 0.000 0.464 118 Y N 1.971 122.264 120.300 -0.012 0.000 2.128 118 Y HA -0.258 4.293 4.550 0.002 0.000 0.284 118 Y C 2.292 178.220 175.900 0.046 0.000 1.154 118 Y CA 1.304 59.414 58.100 0.017 0.000 1.149 118 Y CB -0.354 38.101 38.460 -0.008 0.000 0.976 118 Y HN -0.220 nan 8.280 nan 0.000 0.505 119 V N 0.590 120.653 119.914 0.249 0.000 2.490 119 V HA -0.302 3.819 4.120 0.003 0.000 0.250 119 V C 2.160 178.298 176.094 0.073 0.000 1.061 119 V CA 2.210 64.617 62.300 0.177 0.000 1.064 119 V CB -0.590 31.322 31.823 0.148 0.000 0.670 119 V HN 0.355 nan 8.190 nan 0.000 0.461 120 K N 0.474 120.901 120.400 0.045 0.000 2.097 120 K HA -0.058 4.264 4.320 0.003 0.000 0.205 120 K C 2.148 178.745 176.600 -0.005 0.000 1.050 120 K CA 1.444 57.744 56.287 0.021 0.000 0.938 120 K CB -0.313 32.197 32.500 0.017 0.000 0.718 120 K HN 0.482 nan 8.250 nan 0.000 0.442 121 A N 0.850 123.639 122.820 -0.051 0.000 2.123 121 A HA -0.023 4.299 4.320 0.003 0.000 0.214 121 A C 1.900 179.413 177.584 -0.120 0.000 1.152 121 A CA 0.373 52.355 52.037 -0.091 0.000 0.728 121 A CB -0.220 18.700 19.000 -0.134 0.000 0.814 121 A HN 0.172 nan 8.150 nan 0.000 0.464 122 L N 0.707 121.857 121.223 -0.122 0.000 2.012 122 L HA -0.055 4.286 4.340 0.003 0.000 0.210 122 L C -0.792 176.081 176.870 0.004 0.000 1.073 122 L CA 2.348 57.131 54.840 -0.094 0.000 0.748 122 L CB -1.196 40.884 42.059 0.034 0.000 0.891 122 L HN 0.144 nan 8.230 nan 0.000 0.431 123 P HA -0.134 nan 4.420 nan 0.000 0.216 123 P C 1.592 178.996 177.300 0.173 0.000 1.153 123 P CA 1.891 65.141 63.100 0.249 0.000 0.858 123 P CB -0.399 31.420 31.700 0.199 0.000 0.789 124 G N -0.520 108.315 108.800 0.059 0.000 2.422 124 G HA2 -0.228 3.734 3.960 0.003 0.000 0.218 124 G HA3 -0.228 3.734 3.960 0.003 0.000 0.218 124 G C 1.500 176.366 174.900 -0.056 0.000 1.140 124 G CA 0.490 45.595 45.100 0.008 0.000 0.775 124 G HN 0.237 nan 8.290 nan 0.000 0.545 125 Q N -0.247 119.507 119.800 -0.078 0.000 2.311 125 Q HA 0.188 4.530 4.340 0.003 0.000 0.203 125 Q C 2.507 178.446 176.000 -0.102 0.000 0.954 125 Q CA 0.442 56.185 55.803 -0.100 0.000 0.885 125 Q CB 0.063 28.731 28.738 -0.117 0.000 0.963 125 Q HN 0.503 nan 8.270 nan 0.000 0.471 126 L N -0.226 120.897 121.223 -0.165 0.000 2.354 126 L HA 0.020 4.361 4.340 0.003 0.000 0.212 126 L C 2.128 178.709 176.870 -0.480 0.000 1.091 126 L CA 0.278 54.941 54.840 -0.294 0.000 0.828 126 L CB -0.122 41.603 42.059 -0.556 0.000 0.973 126 L HN 0.060 nan 8.230 nan 0.000 0.461 127 K N 0.556 120.715 120.400 -0.401 0.000 2.113 127 K HA -0.195 4.127 4.320 0.003 0.000 0.208 127 K C -0.476 175.985 176.600 -0.233 0.000 1.047 127 K CA 1.574 57.725 56.287 -0.226 0.000 0.928 127 K CB -1.117 31.402 32.500 0.032 0.000 0.716 127 K HN 0.250 nan 8.250 nan 0.000 0.446 128 P HA -0.164 nan 4.420 nan 0.000 0.216 128 P C 0.925 177.947 177.300 -0.464 0.000 1.153 128 P CA 1.352 64.181 63.100 -0.451 0.000 0.858 128 P CB -0.016 31.278 31.700 -0.677 0.000 0.789 129 F N -0.788 119.031 119.950 -0.219 0.000 2.367 129 F HA -0.032 4.496 4.527 0.002 0.000 0.298 129 F C 2.386 178.040 175.800 -0.243 0.000 1.094 129 F CA 0.854 58.712 58.000 -0.237 0.000 1.409 129 F CB -1.011 37.829 39.000 -0.267 0.000 1.064 129 F HN -0.059 nan 8.300 nan 0.000 0.528 130 E N 0.369 120.514 120.200 -0.093 0.000 2.072 130 E HA -0.132 4.219 4.350 0.003 0.000 0.191 130 E C 2.062 178.637 176.600 -0.041 0.000 0.985 130 E CA 1.918 58.285 56.400 -0.055 0.000 0.801 130 E CB -0.467 29.247 29.700 0.024 0.000 0.750 130 E HN 0.188 nan 8.360 nan 0.000 0.452 131 T N 1.004 115.518 114.554 -0.066 0.000 2.746 131 T HA -0.115 4.237 4.350 0.003 0.000 0.267 131 T C 1.800 176.457 174.700 -0.072 0.000 1.039 131 T CA 1.385 63.448 62.100 -0.062 0.000 1.142 131 T CB -0.278 68.540 68.868 -0.084 0.000 0.866 131 T HN 0.125 nan 8.240 nan 0.000 0.444 132 L N 0.189 121.355 121.223 -0.095 0.000 2.046 132 L HA -0.092 4.250 4.340 0.003 0.000 0.208 132 L C 2.451 179.275 176.870 -0.077 0.000 1.077 132 L CA 0.730 55.521 54.840 -0.082 0.000 0.747 132 L CB -0.568 41.444 42.059 -0.078 0.000 0.896 132 L HN 0.207 nan 8.230 nan 0.000 0.432 133 L N 0.136 121.301 121.223 -0.097 0.000 2.012 133 L HA -0.225 4.116 4.340 0.003 0.000 0.210 133 L C 2.894 179.726 176.870 -0.063 0.000 1.073 133 L CA 2.255 57.030 54.840 -0.109 0.000 0.748 133 L CB -0.970 41.003 42.059 -0.142 0.000 0.891 133 L HN 0.406 nan 8.230 nan 0.000 0.431 134 S N -1.737 113.937 115.700 -0.044 0.000 2.507 134 S HA -0.173 4.299 4.470 0.003 0.000 0.235 134 S C 1.503 176.086 174.600 -0.028 0.000 0.988 134 S CA 0.729 58.912 58.200 -0.027 0.000 0.944 134 S CB -0.390 62.801 63.200 -0.014 0.000 0.762 134 S HN 0.645 nan 8.310 nan 0.000 0.526 135 Q N 0.628 120.407 119.800 -0.035 0.000 2.282 135 Q HA 0.295 4.637 4.340 0.003 0.000 0.206 135 Q C -0.244 175.740 176.000 -0.026 0.000 0.878 135 Q CA -0.111 55.674 55.803 -0.029 0.000 0.944 135 Q CB 0.076 28.794 28.738 -0.032 0.000 1.100 135 Q HN 0.522 nan 8.270 nan 0.000 0.509 136 N N 1.102 119.784 118.700 -0.030 0.000 2.746 136 N HA 0.019 4.761 4.740 0.003 0.000 0.250 136 N C -0.971 174.523 175.510 -0.026 0.000 1.146 136 N CA -0.075 52.961 53.050 -0.023 0.000 0.828 136 N CB 0.357 38.831 38.487 -0.021 0.000 1.158 136 N HN -0.091 nan 8.380 nan 0.000 0.519 137 Q N 1.846 121.633 119.800 -0.022 0.000 2.468 137 Q HA -0.178 4.164 4.340 0.003 0.000 0.289 137 Q C 0.773 176.755 176.000 -0.031 0.000 1.299 137 Q CA 1.212 57.000 55.803 -0.025 0.000 0.838 137 Q CB -2.089 26.631 28.738 -0.029 0.000 1.195 137 Q HN 1.075 nan 8.270 nan 0.000 0.456 138 G N -1.333 107.451 108.800 -0.026 0.000 2.187 138 G HA2 -0.147 3.815 3.960 0.003 0.000 0.261 138 G HA3 -0.147 3.815 3.960 0.003 0.000 0.261 138 G C 0.897 175.780 174.900 -0.028 0.000 1.000 138 G CA 1.120 46.205 45.100 -0.024 0.000 0.718 138 G HN 1.774 nan 8.290 nan 0.000 0.519 139 G N -1.336 107.440 108.800 -0.040 0.000 2.153 139 G HA2 -0.264 3.698 3.960 0.003 0.000 0.252 139 G HA3 -0.264 3.698 3.960 0.003 0.000 0.252 139 G C 0.860 175.735 174.900 -0.042 0.000 0.994 139 G CA 1.327 46.398 45.100 -0.048 0.000 0.698 139 G HN 0.946 nan 8.290 nan 0.000 0.521 140 K N 0.021 120.386 120.400 -0.059 0.000 2.426 140 K HA 0.232 4.554 4.320 0.003 0.000 0.193 140 K C 2.217 178.720 176.600 -0.162 0.000 1.028 140 K CA 1.375 57.614 56.287 -0.079 0.000 1.047 140 K CB 0.095 32.555 32.500 -0.066 0.000 0.821 140 K HN 0.719 nan 8.250 nan 0.000 0.513 141 T N -2.976 111.454 114.554 -0.206 0.000 2.312 141 T HA 0.404 4.755 4.350 0.003 0.000 0.175 141 T C 0.143 174.461 174.700 -0.638 0.000 0.727 141 T CA -0.375 61.445 62.100 -0.466 0.000 1.333 141 T CB -0.026 68.665 68.868 -0.295 0.000 2.928 141 T HN -0.161 nan 8.240 nan 0.000 0.403 142 F N -0.765 119.218 119.950 0.056 0.000 2.661 142 F HA 0.662 5.191 4.527 0.003 0.000 0.347 142 F C 1.147 176.943 175.800 -0.006 0.000 1.086 142 F CA -1.686 56.371 58.000 0.094 0.000 1.016 142 F CB 0.743 39.757 39.000 0.023 0.000 1.368 142 F HN 0.191 nan 8.300 nan 0.000 0.505 143 I N 0.437 121.112 120.570 0.175 0.000 2.394 143 I HA 0.035 4.207 4.170 0.003 0.000 0.251 143 I C -0.021 176.086 176.117 -0.017 0.000 1.136 143 I CA 1.325 62.592 61.300 -0.055 0.000 1.425 143 I CB -0.011 37.921 38.000 -0.112 0.000 1.079 143 I HN 0.083 nan 8.210 nan 0.000 0.425 144 V N 0.875 120.806 119.914 0.028 0.000 2.612 144 V HA 0.685 4.807 4.120 0.003 0.000 0.301 144 V C 0.266 176.395 176.094 0.059 0.000 1.059 144 V CA -0.314 61.995 62.300 0.016 0.000 0.886 144 V CB 0.625 32.435 31.823 -0.021 0.000 1.007 144 V HN 0.595 nan 8.190 nan 0.000 0.426 145 G N 5.183 114.018 108.800 0.059 0.000 2.697 145 G HA2 -0.207 3.755 3.960 0.003 0.000 0.240 145 G HA3 -0.207 3.755 3.960 0.003 0.000 0.240 145 G C 0.012 175.003 174.900 0.152 0.000 1.346 145 G CA 0.536 45.683 45.100 0.079 0.000 0.887 145 G HN 1.205 nan 8.290 nan 0.000 0.569 146 D N -0.810 119.692 120.400 0.169 0.000 2.440 146 D HA 0.321 4.962 4.640 0.003 0.000 0.216 146 D C 0.661 177.216 176.300 0.427 0.000 1.150 146 D CA 0.161 54.321 54.000 0.265 0.000 0.832 146 D CB 0.400 41.279 40.800 0.131 0.000 0.992 146 D HN 0.407 nan 8.370 nan 0.000 0.502 147 Q N 0.402 120.345 119.800 0.238 0.000 2.257 147 Q HA 0.350 4.692 4.340 0.003 0.000 0.262 147 Q C -0.332 175.368 176.000 -0.499 0.000 0.997 147 Q CA -0.750 55.034 55.803 -0.031 0.000 0.873 147 Q CB 2.583 31.303 28.738 -0.030 0.000 1.312 147 Q HN 0.275 nan 8.270 nan 0.000 0.450 148 I N 2.342 122.341 120.570 -0.953 0.000 2.213 148 I HA 0.011 4.183 4.170 0.003 0.000 0.295 148 I C 0.205 176.032 176.117 -0.483 0.000 1.172 148 I CA 0.026 60.622 61.300 -1.173 0.000 1.443 148 I CB -0.195 37.076 38.000 -1.214 0.000 1.491 148 I HN 0.557 nan 8.210 nan 0.000 0.652 149 S N 4.489 119.978 115.700 -0.352 0.000 2.580 149 S HA -0.010 4.462 4.470 0.003 0.000 0.266 149 S C 1.218 175.677 174.600 -0.236 0.000 1.354 149 S CA -0.314 57.749 58.200 -0.228 0.000 1.008 149 S CB 0.517 63.545 63.200 -0.286 0.000 0.898 149 S HN 0.597 nan 8.310 nan 0.000 0.555 150 F N 0.223 120.108 119.950 -0.108 0.000 2.202 150 F HA 0.043 4.571 4.527 0.003 0.000 0.301 150 F C 2.270 178.051 175.800 -0.031 0.000 1.082 150 F CA 0.710 58.702 58.000 -0.014 0.000 1.313 150 F CB -1.312 37.585 39.000 -0.173 0.000 1.024 150 F HN 0.617 nan 8.300 nan 0.000 0.495 151 A N 1.212 123.386 122.820 -1.077 0.000 2.024 151 A HA -0.226 4.096 4.320 0.003 0.000 0.220 151 A C 2.133 179.541 177.584 -0.292 0.000 1.164 151 A CA 1.819 53.449 52.037 -0.677 0.000 0.643 151 A CB -1.032 17.517 19.000 -0.751 0.000 0.806 151 A HN 0.596 nan 8.150 nan 0.000 0.451 152 N N -1.087 117.434 118.700 -0.298 0.000 2.166 152 N HA -0.181 4.561 4.740 0.003 0.000 0.186 152 N C 1.510 176.867 175.510 -0.256 0.000 1.019 152 N CA 1.775 54.690 53.050 -0.225 0.000 0.856 152 N CB -0.428 37.840 38.487 -0.364 0.000 0.993 152 N HN 0.677 nan 8.380 nan 0.000 0.426 153 Y N 1.142 121.386 120.300 -0.094 0.000 2.242 153 Y HA -0.058 4.493 4.550 0.003 0.000 0.291 153 Y C 2.357 178.220 175.900 -0.061 0.000 1.137 153 Y CA 0.750 58.801 58.100 -0.081 0.000 1.181 153 Y CB -0.525 37.876 38.460 -0.098 0.000 0.989 153 Y HN 0.063 nan 8.280 nan 0.000 0.527 154 N N 0.493 119.238 118.700 0.075 0.000 2.106 154 N HA -0.149 4.593 4.740 0.003 0.000 0.188 154 N C 1.812 177.289 175.510 -0.055 0.000 1.029 154 N CA 0.934 53.996 53.050 0.020 0.000 0.848 154 N CB -0.463 38.040 38.487 0.026 0.000 1.007 154 N HN 0.293 nan 8.380 nan 0.000 0.423 155 L N 0.378 121.533 121.223 -0.114 0.000 2.046 155 L HA -0.028 4.314 4.340 0.003 0.000 0.208 155 L C 2.092 178.902 176.870 -0.100 0.000 1.077 155 L CA 1.324 56.036 54.840 -0.212 0.000 0.747 155 L CB -1.051 40.860 42.059 -0.247 0.000 0.896 155 L HN 0.250 nan 8.230 nan 0.000 0.432 156 L N -0.108 121.102 121.223 -0.021 0.000 2.012 156 L HA -0.245 4.097 4.340 0.003 0.000 0.210 156 L C 2.172 179.042 176.870 0.001 0.000 1.073 156 L CA 2.376 57.205 54.840 -0.019 0.000 0.748 156 L CB -1.028 40.980 42.059 -0.085 0.000 0.891 156 L HN 0.541 nan 8.230 nan 0.000 0.431 157 D N -1.183 119.229 120.400 0.021 0.000 2.117 157 D HA -0.239 4.403 4.640 0.003 0.000 0.197 157 D C 2.156 178.460 176.300 0.006 0.000 0.987 157 D CA 1.360 55.389 54.000 0.048 0.000 0.829 157 D CB -0.152 40.690 40.800 0.069 0.000 0.961 157 D HN 0.297 nan 8.370 nan 0.000 0.460 158 L N 0.178 121.379 121.223 -0.036 0.000 2.042 158 L HA -0.096 4.246 4.340 0.003 0.000 0.210 158 L C 2.156 179.047 176.870 0.035 0.000 1.076 158 L CA 1.532 56.349 54.840 -0.037 0.000 0.749 158 L CB -0.479 41.498 42.059 -0.137 0.000 0.893 158 L HN 0.207 nan 8.230 nan 0.000 0.432 159 L N -1.560 119.644 121.223 -0.031 0.000 2.056 159 L HA -0.229 4.113 4.340 0.003 0.000 0.207 159 L C 2.498 179.413 176.870 0.076 0.000 1.078 159 L CA 1.162 56.008 54.840 0.010 0.000 0.749 159 L CB -0.630 41.429 42.059 -0.000 0.000 0.901 159 L HN 0.293 nan 8.230 nan 0.000 0.433 160 L N 0.242 121.500 121.223 0.059 0.000 2.017 160 L HA -0.216 4.126 4.340 0.003 0.000 0.208 160 L C 2.593 179.505 176.870 0.071 0.000 1.073 160 L CA 1.510 56.394 54.840 0.074 0.000 0.745 160 L CB -0.517 41.595 42.059 0.089 0.000 0.894 160 L HN 0.352 nan 8.230 nan 0.000 0.432 161 I N -3.469 117.115 120.570 0.023 0.000 2.546 161 I HA -0.219 3.953 4.170 0.003 0.000 0.255 161 I C 2.151 178.230 176.117 -0.064 0.000 1.163 161 I CA 1.406 62.671 61.300 -0.059 0.000 1.457 161 I CB -0.633 37.207 38.000 -0.266 0.000 1.092 161 I HN 0.182 nan 8.210 nan 0.000 0.434 162 H N 1.208 120.265 119.070 -0.022 0.000 2.495 162 H HA 0.033 4.591 4.556 0.003 0.000 0.287 162 H C 2.039 177.435 175.328 0.113 0.000 1.033 162 H CA 1.312 57.415 56.048 0.091 0.000 1.307 162 H CB 0.066 29.882 29.762 0.089 0.000 1.401 162 H HN 0.462 nan 8.280 nan 0.000 0.555 163 E N -0.190 120.116 120.200 0.176 0.000 2.150 163 E HA -0.108 4.244 4.350 0.003 0.000 0.193 163 E C 2.004 178.671 176.600 0.111 0.000 0.985 163 E CA 0.889 57.371 56.400 0.137 0.000 0.814 163 E CB 0.198 29.963 29.700 0.108 0.000 0.752 163 E HN 0.231 nan 8.360 nan 0.000 0.466 164 V N 1.237 121.209 119.914 0.097 0.000 2.358 164 V HA -0.226 3.895 4.120 0.003 0.000 0.246 164 V C 2.260 178.413 176.094 0.099 0.000 1.047 164 V CA 1.235 63.585 62.300 0.084 0.000 1.035 164 V CB -0.293 31.572 31.823 0.070 0.000 0.658 164 V HN 0.238 nan 8.190 nan 0.000 0.452 165 L N 0.489 121.783 121.223 0.119 0.000 2.056 165 L HA 0.127 4.468 4.340 0.003 0.000 0.207 165 L C 1.247 178.193 176.870 0.127 0.000 1.078 165 L CA 2.170 57.089 54.840 0.131 0.000 0.749 165 L CB -0.350 41.791 42.059 0.136 0.000 0.901 165 L HN 0.242 nan 8.230 nan 0.000 0.433 166 A N -0.533 122.377 122.820 0.150 0.000 2.943 166 A HA 0.594 4.916 4.320 0.003 0.000 0.327 166 A C -2.545 175.115 177.584 0.128 0.000 1.141 166 A CA -1.170 50.952 52.037 0.141 0.000 0.773 166 A CB -0.219 18.891 19.000 0.184 0.000 1.143 166 A HN 0.088 nan 8.150 nan 0.000 0.463 167 P HA 0.220 nan 4.420 nan 0.000 0.263 167 P C 1.242 178.592 177.300 0.083 0.000 1.175 167 P CA 2.340 65.491 63.100 0.085 0.000 0.761 167 P CB 0.687 32.426 31.700 0.066 0.000 0.794 168 G N 2.311 111.161 108.800 0.084 0.000 2.179 168 G HA2 -0.372 3.590 3.960 0.003 0.000 0.260 168 G HA3 -0.372 3.590 3.960 0.003 0.000 0.260 168 G C 1.138 176.097 174.900 0.099 0.000 0.977 168 G CA 0.223 45.369 45.100 0.077 0.000 0.641 168 G HN 0.714 nan 8.290 nan 0.000 0.533 169 C N -1.040 118.342 119.300 0.136 0.000 2.422 169 C HA 0.386 4.847 4.460 0.003 0.000 0.286 169 C C 2.296 177.443 174.990 0.262 0.000 1.412 169 C CA 1.101 60.229 59.018 0.184 0.000 1.786 169 C CB -0.935 26.930 27.740 0.208 0.000 1.835 169 C HN 0.279 nan 8.230 nan 0.000 0.533 170 L N 1.175 122.532 121.223 0.223 0.000 2.567 170 L HA 0.165 4.506 4.340 0.003 0.000 0.225 170 L C 1.870 178.855 176.870 0.192 0.000 1.119 170 L CA 1.189 56.200 54.840 0.286 0.000 0.871 170 L CB -0.837 41.338 42.059 0.194 0.000 1.036 170 L HN 0.220 nan 8.230 nan 0.000 0.459 171 D N 0.368 120.824 120.400 0.093 0.000 2.182 171 D HA -0.128 4.513 4.640 0.003 0.000 0.201 171 D C 2.080 178.337 176.300 -0.071 0.000 0.986 171 D CA 1.351 55.362 54.000 0.019 0.000 0.847 171 D CB 0.157 40.960 40.800 0.005 0.000 0.942 171 D HN 0.303 nan 8.370 nan 0.000 0.467 172 A N -0.529 122.164 122.820 -0.211 0.000 2.235 172 A HA 0.042 4.363 4.320 0.003 0.000 0.208 172 A C 0.148 177.296 177.584 -0.726 0.000 1.172 172 A CA 0.154 51.871 52.037 -0.533 0.000 0.786 172 A CB -0.255 18.263 19.000 -0.804 0.000 0.804 172 A HN 0.069 nan 8.150 nan 0.000 0.479 173 F N -0.132 119.827 119.950 0.016 0.000 2.686 173 F HA 0.310 4.838 4.527 0.002 0.000 0.365 173 F C -1.669 174.141 175.800 0.017 0.000 1.196 173 F CA -2.458 55.550 58.000 0.014 0.000 1.198 173 F CB 1.308 40.321 39.000 0.021 0.000 1.454 173 F HN -0.003 nan 8.300 nan 0.000 0.539 174 P HA -0.229 nan 4.420 nan 0.000 0.216 174 P C 1.735 179.091 177.300 0.094 0.000 1.153 174 P CA 1.383 64.532 63.100 0.081 0.000 0.858 174 P CB 0.675 32.399 31.700 0.040 0.000 0.789 175 L N -0.938 120.344 121.223 0.098 0.000 2.017 175 L HA -0.109 4.233 4.340 0.003 0.000 0.208 175 L C 2.933 179.859 176.870 0.092 0.000 1.073 175 L CA 1.596 56.478 54.840 0.069 0.000 0.745 175 L CB -1.797 40.281 42.059 0.032 0.000 0.894 175 L HN -0.114 nan 8.230 nan 0.000 0.432 176 L N -1.587 119.700 121.223 0.107 0.000 2.046 176 L HA -0.238 4.104 4.340 0.003 0.000 0.208 176 L C 2.543 179.522 176.870 0.182 0.000 1.077 176 L CA 1.208 56.116 54.840 0.113 0.000 0.747 176 L CB -0.616 41.480 42.059 0.062 0.000 0.896 176 L HN 0.234 nan 8.230 nan 0.000 0.432 177 S N 0.052 115.847 115.700 0.159 0.000 2.351 177 S HA -0.248 4.224 4.470 0.003 0.000 0.220 177 S C 2.188 176.849 174.600 0.102 0.000 1.035 177 S CA 1.449 59.723 58.200 0.124 0.000 1.031 177 S CB -0.455 62.807 63.200 0.104 0.000 0.928 177 S HN 0.520 nan 8.310 nan 0.000 0.433 178 A N 0.507 123.384 122.820 0.096 0.000 1.940 178 A HA -0.146 4.176 4.320 0.003 0.000 0.219 178 A C 1.964 179.599 177.584 0.084 0.000 1.176 178 A CA 1.799 53.876 52.037 0.068 0.000 0.631 178 A CB -1.027 18.004 19.000 0.052 0.000 0.814 178 A HN 0.602 nan 8.150 nan 0.000 0.446 179 Y N 0.701 120.988 120.300 -0.021 0.000 2.128 179 Y HA -0.222 4.330 4.550 0.003 0.000 0.284 179 Y C 2.327 178.211 175.900 -0.027 0.000 1.154 179 Y CA 2.096 60.173 58.100 -0.038 0.000 1.149 179 Y CB -0.489 37.950 38.460 -0.036 0.000 0.976 179 Y HN 0.064 nan 8.280 nan 0.000 0.505 180 V N 0.209 120.133 119.914 0.016 0.000 2.295 180 V HA -0.273 3.849 4.120 0.003 0.000 0.246 180 V C 2.637 178.677 176.094 -0.090 0.000 1.049 180 V CA 2.001 64.249 62.300 -0.087 0.000 1.024 180 V CB -1.586 30.253 31.823 0.026 0.000 0.648 180 V HN 0.644 nan 8.190 nan 0.000 0.447 181 G N -0.667 108.113 108.800 -0.032 0.000 2.418 181 G HA2 -0.296 3.666 3.960 0.003 0.000 0.217 181 G HA3 -0.296 3.666 3.960 0.003 0.000 0.217 181 G C 1.729 176.595 174.900 -0.055 0.000 1.158 181 G CA 0.984 46.067 45.100 -0.029 0.000 0.771 181 G HN 0.413 nan 8.290 nan 0.000 0.545 182 R N -0.144 120.310 120.500 -0.077 0.000 2.070 182 R HA 0.058 4.400 4.340 0.003 0.000 0.232 182 R C 2.648 178.881 176.300 -0.112 0.000 1.138 182 R CA 1.191 57.237 56.100 -0.090 0.000 0.936 182 R CB -0.402 29.836 30.300 -0.103 0.000 0.839 182 R HN 0.370 nan 8.270 nan 0.000 0.429 183 L N 0.153 121.252 121.223 -0.206 0.000 2.046 183 L HA -0.133 4.209 4.340 0.003 0.000 0.208 183 L C 2.397 179.203 176.870 -0.107 0.000 1.077 183 L CA 1.279 56.006 54.840 -0.188 0.000 0.747 183 L CB -0.430 41.403 42.059 -0.377 0.000 0.896 183 L HN 0.230 nan 8.230 nan 0.000 0.432 184 S N 0.050 115.687 115.700 -0.105 0.000 2.442 184 S HA -0.098 4.374 4.470 0.003 0.000 0.236 184 S C 2.007 176.589 174.600 -0.031 0.000 1.007 184 S CA 1.062 59.228 58.200 -0.058 0.000 0.965 184 S CB -0.131 63.039 63.200 -0.050 0.000 0.773 184 S HN 0.500 nan 8.310 nan 0.000 0.504 185 A N 1.245 124.047 122.820 -0.031 0.000 2.081 185 A HA 0.149 4.471 4.320 0.003 0.000 0.214 185 A C 0.938 178.523 177.584 0.002 0.000 1.158 185 A CA -0.100 51.929 52.037 -0.013 0.000 0.724 185 A CB -0.120 18.870 19.000 -0.016 0.000 0.826 185 A HN 0.362 nan 8.150 nan 0.000 0.463 186 R N 0.661 121.164 120.500 0.006 0.000 2.501 186 R HA 0.045 4.387 4.340 0.003 0.000 0.319 186 R C -1.810 174.511 176.300 0.035 0.000 0.913 186 R CA -0.785 55.331 56.100 0.028 0.000 1.104 186 R CB -0.112 30.213 30.300 0.043 0.000 0.901 186 R HN 0.213 nan 8.270 nan 0.000 0.407 187 P HA -0.312 nan 4.420 nan 0.000 0.214 187 P C 0.564 177.894 177.300 0.051 0.000 1.164 187 P CA 1.628 64.750 63.100 0.037 0.000 0.942 187 P CB 0.168 31.888 31.700 0.034 0.000 0.791 188 K N -1.340 119.093 120.400 0.056 0.000 2.063 188 K HA -0.175 4.147 4.320 0.003 0.000 0.208 188 K C 2.054 178.714 176.600 0.099 0.000 1.048 188 K CA 1.273 57.602 56.287 0.070 0.000 0.928 188 K CB -0.946 31.587 32.500 0.055 0.000 0.713 188 K HN 0.052 nan 8.250 nan 0.000 0.442 189 L N 1.928 123.204 121.223 0.089 0.000 2.056 189 L HA -0.144 4.198 4.340 0.003 0.000 0.207 189 L C 2.235 179.168 176.870 0.104 0.000 1.078 189 L CA 1.785 56.695 54.840 0.117 0.000 0.749 189 L CB -0.447 41.670 42.059 0.098 0.000 0.901 189 L HN 0.036 nan 8.230 nan 0.000 0.433 190 K N -0.578 119.856 120.400 0.056 0.000 2.032 190 K HA -0.208 4.113 4.320 0.003 0.000 0.209 190 K C 1.978 178.595 176.600 0.029 0.000 1.048 190 K CA 1.568 57.869 56.287 0.023 0.000 0.927 190 K CB -0.276 32.235 32.500 0.018 0.000 0.712 190 K HN 0.441 nan 8.250 nan 0.000 0.441 191 A N 0.795 123.654 122.820 0.064 0.000 1.877 191 A HA -0.177 4.145 4.320 0.003 0.000 0.216 191 A C 2.014 179.653 177.584 0.092 0.000 1.186 191 A CA 1.480 53.559 52.037 0.069 0.000 0.620 191 A CB -0.876 18.174 19.000 0.083 0.000 0.822 191 A HN 0.536 nan 8.150 nan 0.000 0.443 192 F N 0.760 120.702 119.950 -0.014 0.000 2.069 192 F HA -0.152 4.377 4.527 0.003 0.000 0.298 192 F C 1.889 177.631 175.800 -0.095 0.000 1.113 192 F CA 1.757 59.751 58.000 -0.010 0.000 1.214 192 F CB -0.449 38.556 39.000 0.009 0.000 0.978 192 F HN 0.133 nan 8.300 nan 0.000 0.474 193 L N -0.233 120.799 121.223 -0.318 0.000 2.265 193 L HA -0.159 4.183 4.340 0.003 0.000 0.215 193 L C 2.320 179.027 176.870 -0.272 0.000 1.117 193 L CA 1.058 55.523 54.840 -0.624 0.000 0.782 193 L CB -0.962 40.861 42.059 -0.394 0.000 0.914 193 L HN 0.304 nan 8.230 nan 0.000 0.441 194 A N -0.857 121.886 122.820 -0.129 0.000 2.308 194 A HA 0.117 4.439 4.320 0.003 0.000 0.217 194 A C 1.183 178.753 177.584 -0.025 0.000 1.216 194 A CA 0.145 52.160 52.037 -0.038 0.000 0.864 194 A CB -0.081 18.910 19.000 -0.015 0.000 0.902 194 A HN 0.371 nan 8.150 nan 0.000 0.499 195 S N -0.452 115.210 115.700 -0.063 0.000 2.601 195 S HA 0.385 4.856 4.470 0.003 0.000 0.271 195 S C -1.831 172.759 174.600 -0.018 0.000 1.305 195 S CA -0.941 57.241 58.200 -0.031 0.000 1.022 195 S CB 0.999 64.188 63.200 -0.018 0.000 0.940 195 S HN 0.011 nan 8.310 nan 0.000 0.525 196 P HA -0.167 nan 4.420 nan 0.000 0.217 196 P C 1.375 178.676 177.300 0.003 0.000 1.148 196 P CA 1.559 64.660 63.100 0.002 0.000 0.828 196 P CB -0.069 31.633 31.700 0.004 0.000 0.783 197 E N -2.052 118.156 120.200 0.013 0.000 2.347 197 E HA -0.208 4.144 4.350 0.003 0.000 0.196 197 E C 1.622 178.248 176.600 0.043 0.000 1.008 197 E CA 0.675 57.103 56.400 0.046 0.000 0.852 197 E CB -0.655 29.102 29.700 0.095 0.000 0.783 197 E HN 0.286 nan 8.360 nan 0.000 0.505 198 Y N 0.747 120.921 120.300 -0.210 0.000 2.284 198 Y HA 0.062 4.614 4.550 0.003 0.000 0.293 198 Y C 2.155 177.976 175.900 -0.132 0.000 1.140 198 Y CA 0.814 58.754 58.100 -0.268 0.000 1.153 198 Y CB -0.043 38.042 38.460 -0.625 0.000 1.114 198 Y HN -0.113 nan 8.280 nan 0.000 0.521 199 V N 1.481 121.402 119.914 0.011 0.000 2.407 199 V HA -0.281 3.841 4.120 0.003 0.000 0.248 199 V C 1.140 177.187 176.094 -0.078 0.000 1.055 199 V CA 2.103 64.387 62.300 -0.025 0.000 1.049 199 V CB -0.642 31.203 31.823 0.037 0.000 0.662 199 V HN 0.457 nan 8.190 nan 0.000 0.455 200 N N -0.039 118.627 118.700 -0.056 0.000 2.370 200 N HA 0.138 4.880 4.740 0.003 0.000 0.198 200 N C -0.153 175.325 175.510 -0.054 0.000 1.156 200 N CA 0.138 53.161 53.050 -0.044 0.000 0.839 200 N CB 0.253 38.728 38.487 -0.020 0.000 0.989 200 N HN 0.278 nan 8.380 nan 0.000 0.468 201 L N 2.225 123.391 121.223 -0.095 0.000 2.309 201 L HA 0.453 4.795 4.340 0.003 0.000 0.282 201 L C -1.980 174.821 176.870 -0.116 0.000 1.036 201 L CA -2.225 52.566 54.840 -0.083 0.000 0.806 201 L CB 1.401 43.414 42.059 -0.076 0.000 1.220 201 L HN -0.053 nan 8.230 nan 0.000 0.429 202 P HA 0.205 nan 4.420 nan 0.000 0.274 202 P C 1.048 178.309 177.300 -0.065 0.000 1.237 202 P CA -0.252 62.804 63.100 -0.074 0.000 0.793 202 P CB 1.198 32.863 31.700 -0.058 0.000 0.977 203 I N -0.104 120.431 120.570 -0.058 0.000 2.226 203 I HA -0.149 4.023 4.170 0.003 0.000 0.245 203 I C 1.171 177.323 176.117 0.058 0.000 1.100 203 I CA 1.493 62.788 61.300 -0.009 0.000 1.374 203 I CB -0.348 37.664 38.000 0.020 0.000 1.057 203 I HN 0.388 nan 8.210 nan 0.000 0.413 204 N N -0.301 118.410 118.700 0.018 0.000 2.577 204 N HA 0.263 5.005 4.740 0.003 0.000 0.285 204 N C 0.558 176.074 175.510 0.010 0.000 1.309 204 N CA -0.104 52.973 53.050 0.045 0.000 0.798 204 N CB 1.331 39.745 38.487 -0.121 0.000 1.463 204 N HN -0.026 nan 8.380 nan 0.000 0.518 205 G N -0.336 108.526 108.800 0.103 0.000 2.880 205 G HA2 -0.126 3.835 3.960 0.003 0.000 0.209 205 G HA3 -0.126 3.835 3.960 0.003 0.000 0.209 205 G C 0.649 175.543 174.900 -0.012 0.000 1.157 205 G CA 0.127 45.246 45.100 0.031 0.000 0.779 205 G HN 0.626 nan 8.290 nan 0.000 0.539 206 N N -0.672 117.977 118.700 -0.085 0.000 2.204 206 N HA 0.220 4.961 4.740 0.003 0.000 0.219 206 N C 1.346 176.738 175.510 -0.197 0.000 1.151 206 N CA 0.053 53.022 53.050 -0.136 0.000 0.867 206 N CB 0.082 38.462 38.487 -0.179 0.000 1.043 206 N HN 0.252 nan 8.380 nan 0.000 0.516 207 G N 0.123 108.812 108.800 -0.185 0.000 2.162 207 G HA2 -0.317 3.645 3.960 0.003 0.000 0.260 207 G HA3 -0.317 3.645 3.960 0.003 0.000 0.260 207 G C -0.360 174.382 174.900 -0.263 0.000 0.976 207 G CA 0.449 45.439 45.100 -0.183 0.000 0.655 207 G HN 0.500 nan 8.290 nan 0.000 0.533 208 K N 0.279 120.453 120.400 -0.377 0.000 2.156 208 K HA 0.656 4.978 4.320 0.003 0.000 0.254 208 K C 0.411 176.772 176.600 -0.398 0.000 0.950 208 K CA -0.431 55.523 56.287 -0.556 0.000 0.849 208 K CB 1.390 33.349 32.500 -0.902 0.000 1.100 208 K HN 0.641 nan 8.250 nan 0.000 0.434 209 Q N 0.000 119.621 119.800 -0.298 0.000 2.315 209 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 209 Q CA 0.000 55.770 55.803 -0.054 0.000 1.022 209 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481