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 1i3n_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEKVLVTGGA GYIGSHTVLE LLEAGYLPVV IDNFHNAFRG GGSLPESLRR DATA SEQUENCE VQELTGRSVE FEEMDILDQG ALQRLFKKYS FMAVIHFAGL KAMGESVQKP DATA SEQUENCE LDYYRVNLTG TIQLLEIMKA HGVKNLVFSS SATVYGNPQY LPLDEAHPTG DATA SEQUENCE GCTNPYGKSK FFIEEMIRDL CQADKTWNVV LLRYFNPTGA HASGCIGEDP DATA SEQUENCE QGIPNNLMPY VSQVAIGRRE ALNVFGNDYD TEDGTGVRDY IHVVDLAKGH DATA SEQUENCE IAALRKLKEQ CGCRIYNLGT GTGYSVLQMV QAMEKASGKK IPYKVVARRE DATA SEQUENCE GDVAACYANP SLAQEELGWT AALGLDRMCE DLWRWQKQNP SGFGTQA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.610 177.584 0.043 0.000 1.274 2 A CA 0.000 52.053 52.037 0.027 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 E N 1.561 121.795 120.200 0.056 0.000 2.313 3 E HA 0.399 4.745 4.350 -0.007 0.000 0.272 3 E C -0.306 176.365 176.600 0.118 0.000 1.038 3 E CA -0.611 55.834 56.400 0.074 0.000 0.863 3 E CB 0.974 30.722 29.700 0.080 0.000 1.060 3 E HN 0.235 nan 8.360 nan 0.000 0.402 4 K N 0.847 121.332 120.400 0.141 0.000 2.127 4 K HA 0.446 4.761 4.320 -0.007 0.000 0.240 4 K C -0.469 176.306 176.600 0.290 0.000 1.024 4 K CA -0.678 55.731 56.287 0.204 0.000 0.918 4 K CB 0.968 33.571 32.500 0.171 0.000 1.108 4 K HN 0.186 nan 8.250 nan 0.000 0.485 5 V N 1.982 122.013 119.914 0.195 0.000 2.444 5 V HA 0.170 4.286 4.120 -0.007 0.000 0.294 5 V C -0.656 175.355 176.094 -0.138 0.000 1.022 5 V CA -1.027 61.307 62.300 0.056 0.000 0.850 5 V CB 1.524 33.363 31.823 0.027 0.000 0.992 5 V HN 0.506 nan 8.190 nan 0.000 0.426 6 L N 7.069 127.988 121.223 -0.508 0.000 2.305 6 L HA 0.587 4.923 4.340 -0.007 0.000 0.281 6 L C -0.342 176.336 176.870 -0.320 0.000 1.085 6 L CA 0.423 54.811 54.840 -0.754 0.000 0.813 6 L CB 1.409 42.587 42.059 -1.468 0.000 1.157 6 L HN 0.441 nan 8.230 nan 0.000 0.436 7 V N 4.480 124.289 119.914 -0.175 0.000 2.326 7 V HA 0.369 4.485 4.120 -0.007 0.000 0.281 7 V C 0.299 176.428 176.094 0.059 0.000 1.015 7 V CA -0.356 61.948 62.300 0.007 0.000 0.823 7 V CB 1.159 33.034 31.823 0.087 0.000 1.009 7 V HN 0.917 nan 8.190 nan 0.000 0.436 8 T N 1.121 115.751 114.554 0.126 0.000 2.909 8 T HA 0.539 4.884 4.350 -0.007 0.000 0.289 8 T C 1.155 176.000 174.700 0.241 0.000 1.005 8 T CA 0.476 62.676 62.100 0.168 0.000 1.084 8 T CB 1.397 70.430 68.868 0.275 0.000 0.975 8 T HN 1.821 nan 8.240 nan 0.000 0.509 9 G N 1.624 110.518 108.800 0.157 0.000 2.225 9 G HA2 -0.203 3.752 3.960 -0.007 0.000 0.267 9 G HA3 -0.203 3.752 3.960 -0.007 0.000 0.267 9 G C 1.008 175.954 174.900 0.077 0.000 1.024 9 G CA 0.285 45.465 45.100 0.134 0.000 0.784 9 G HN 1.491 nan 8.290 nan 0.000 0.507 10 G N -0.420 108.425 108.800 0.075 0.000 2.625 10 G HA2 0.277 4.233 3.960 -0.007 0.000 0.214 10 G HA3 0.277 4.233 3.960 -0.007 0.000 0.214 10 G C 1.567 176.413 174.900 -0.089 0.000 1.132 10 G CA 1.660 46.752 45.100 -0.014 0.000 0.782 10 G HN 1.527 nan 8.290 nan 0.000 0.538 11 A N 0.077 122.853 122.820 -0.073 0.000 2.218 11 A HA 0.547 4.863 4.320 -0.007 0.000 0.209 11 A C 1.677 179.219 177.584 -0.070 0.000 1.168 11 A CA 0.797 52.758 52.037 -0.128 0.000 0.804 11 A CB -0.119 18.758 19.000 -0.205 0.000 0.834 11 A HN 0.468 nan 8.150 nan 0.000 0.482 12 G N -2.035 106.735 108.800 -0.050 0.000 2.516 12 G HA2 0.247 4.203 3.960 -0.007 0.000 0.276 12 G HA3 0.247 4.203 3.960 -0.007 0.000 0.276 12 G C 0.737 175.667 174.900 0.050 0.000 1.390 12 G CA 0.157 45.272 45.100 0.025 0.000 1.050 12 G HN 0.185 nan 8.290 nan 0.000 0.519 13 Y N -0.061 120.210 120.300 -0.048 0.000 2.036 13 Y HA -0.153 4.393 4.550 -0.007 0.000 0.273 13 Y C 2.676 178.529 175.900 -0.079 0.000 1.135 13 Y CA 1.909 59.987 58.100 -0.038 0.000 1.106 13 Y CB -0.566 37.868 38.460 -0.043 0.000 0.976 13 Y HN 0.264 nan 8.280 nan 0.000 0.483 14 I N -0.182 120.126 120.570 -0.437 0.000 2.353 14 I HA -0.159 4.006 4.170 -0.007 0.000 0.248 14 I C 2.668 178.252 176.117 -0.887 0.000 1.119 14 I CA 1.187 62.066 61.300 -0.702 0.000 1.417 14 I CB -1.080 36.552 38.000 -0.613 0.000 1.078 14 I HN 0.347 nan 8.210 nan 0.000 0.421 15 G N 1.066 109.189 108.800 -1.128 0.000 2.440 15 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.218 15 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.218 15 G C 1.839 176.438 174.900 -0.502 0.000 1.154 15 G CA 1.198 45.579 45.100 -1.199 0.000 0.767 15 G HN 0.507 nan 8.290 nan 0.000 0.552 16 S N 0.353 115.869 115.700 -0.308 0.000 2.368 16 S HA -0.165 4.301 4.470 -0.007 0.000 0.225 16 S C 2.051 176.495 174.600 -0.260 0.000 1.030 16 S CA 1.698 59.756 58.200 -0.236 0.000 0.999 16 S CB -0.699 62.383 63.200 -0.198 0.000 0.844 16 S HN 0.520 nan 8.310 nan 0.000 0.459 17 H N 1.516 120.435 119.070 -0.251 0.000 2.389 17 H HA 0.054 4.605 4.556 -0.007 0.000 0.299 17 H C 2.414 177.641 175.328 -0.168 0.000 1.081 17 H CA 1.947 57.884 56.048 -0.185 0.000 1.345 17 H CB -0.657 28.984 29.762 -0.201 0.000 1.393 17 H HN 0.439 nan 8.280 nan 0.000 0.520 18 T N -0.289 114.175 114.554 -0.151 0.000 2.777 18 T HA -0.117 4.229 4.350 -0.007 0.000 0.266 18 T C 2.295 176.960 174.700 -0.059 0.000 1.040 18 T CA 1.157 63.186 62.100 -0.119 0.000 1.141 18 T CB -0.396 68.359 68.868 -0.188 0.000 0.868 18 T HN 0.089 nan 8.240 nan 0.000 0.444 19 V N 1.784 121.642 119.914 -0.092 0.000 2.332 19 V HA -0.152 3.964 4.120 -0.007 0.000 0.248 19 V C 2.391 178.458 176.094 -0.045 0.000 1.055 19 V CA 1.524 63.792 62.300 -0.054 0.000 1.038 19 V CB -0.726 31.052 31.823 -0.075 0.000 0.651 19 V HN 0.406 nan 8.190 nan 0.000 0.450 20 L N -0.167 121.005 121.223 -0.085 0.000 2.012 20 L HA -0.196 4.140 4.340 -0.007 0.000 0.210 20 L C 2.747 179.617 176.870 -0.000 0.000 1.073 20 L CA 1.853 56.646 54.840 -0.078 0.000 0.748 20 L CB -0.404 41.551 42.059 -0.173 0.000 0.891 20 L HN 0.301 nan 8.230 nan 0.000 0.431 21 E N 0.041 120.259 120.200 0.031 0.000 2.110 21 E HA -0.216 4.129 4.350 -0.007 0.000 0.193 21 E C 2.309 178.971 176.600 0.102 0.000 0.988 21 E CA 1.382 57.830 56.400 0.081 0.000 0.804 21 E CB -0.384 29.375 29.700 0.097 0.000 0.745 21 E HN 0.564 nan 8.360 nan 0.000 0.458 22 L N 0.384 121.650 121.223 0.072 0.000 2.017 22 L HA -0.183 4.153 4.340 -0.007 0.000 0.208 22 L C 2.629 179.614 176.870 0.192 0.000 1.073 22 L CA 0.889 55.800 54.840 0.117 0.000 0.745 22 L CB -0.477 41.604 42.059 0.036 0.000 0.894 22 L HN 0.100 nan 8.230 nan 0.000 0.432 23 L N -0.585 120.701 121.223 0.104 0.000 2.042 23 L HA -0.224 4.112 4.340 -0.007 0.000 0.210 23 L C 2.697 179.619 176.870 0.086 0.000 1.076 23 L CA 1.299 56.190 54.840 0.084 0.000 0.749 23 L CB -0.581 41.499 42.059 0.034 0.000 0.893 23 L HN 0.326 nan 8.230 nan 0.000 0.432 24 E N 0.156 120.407 120.200 0.084 0.000 2.150 24 E HA -0.144 4.202 4.350 -0.007 0.000 0.193 24 E C 1.958 178.617 176.600 0.099 0.000 0.985 24 E CA 1.193 57.641 56.400 0.080 0.000 0.814 24 E CB -0.083 29.665 29.700 0.081 0.000 0.752 24 E HN 0.481 nan 8.360 nan 0.000 0.466 25 A N 0.431 123.345 122.820 0.156 0.000 2.278 25 A HA 0.323 4.639 4.320 -0.007 0.000 0.212 25 A C 1.597 179.230 177.584 0.080 0.000 1.213 25 A CA 0.785 52.928 52.037 0.175 0.000 0.840 25 A CB -0.217 18.985 19.000 0.337 0.000 0.866 25 A HN 0.294 nan 8.150 nan 0.000 0.489 26 G N -2.254 106.585 108.800 0.064 0.000 2.157 26 G HA2 -0.287 3.669 3.960 -0.007 0.000 0.248 26 G HA3 -0.287 3.669 3.960 -0.007 0.000 0.248 26 G C -0.003 174.848 174.900 -0.082 0.000 0.979 26 G CA 0.331 45.408 45.100 -0.038 0.000 0.650 26 G HN 0.464 nan 8.290 nan 0.000 0.529 27 Y N -0.735 119.588 120.300 0.037 0.000 2.326 27 Y HA 0.672 5.218 4.550 -0.008 0.000 0.324 27 Y C 1.120 177.040 175.900 0.033 0.000 1.291 27 Y CA -0.719 57.405 58.100 0.040 0.000 1.348 27 Y CB 0.927 39.415 38.460 0.047 0.000 1.294 27 Y HN 0.049 nan 8.280 nan 0.000 0.525 28 L N 4.493 125.835 121.223 0.198 0.000 2.337 28 L HA 0.418 4.754 4.340 -0.007 0.000 0.269 28 L C -2.653 174.277 176.870 0.101 0.000 1.018 28 L CA -2.023 52.887 54.840 0.117 0.000 0.876 28 L CB 0.872 42.982 42.059 0.085 0.000 1.236 28 L HN 0.300 nan 8.230 nan 0.000 0.436 29 P HA 0.322 nan 4.420 nan 0.000 0.284 29 P C -0.785 176.504 177.300 -0.018 0.000 1.258 29 P CA -0.485 62.632 63.100 0.028 0.000 0.824 29 P CB 2.113 33.827 31.700 0.023 0.000 1.038 30 V N 2.559 122.428 119.914 -0.074 0.000 2.483 30 V HA 0.293 4.409 4.120 -0.007 0.000 0.297 30 V C -0.027 175.993 176.094 -0.123 0.000 1.027 30 V CA -0.637 61.572 62.300 -0.152 0.000 0.855 30 V CB 2.015 33.635 31.823 -0.339 0.000 0.995 30 V HN 0.231 nan 8.190 nan 0.000 0.424 31 V N 6.443 126.334 119.914 -0.037 0.000 2.513 31 V HA 0.625 4.741 4.120 -0.007 0.000 0.299 31 V C -0.167 175.878 176.094 -0.083 0.000 1.035 31 V CA -0.587 61.726 62.300 0.021 0.000 0.889 31 V CB 1.836 33.772 31.823 0.188 0.000 0.988 31 V HN 0.826 nan 8.190 nan 0.000 0.440 32 I N 0.259 120.767 120.570 -0.103 0.000 2.689 32 I HA 0.863 5.029 4.170 -0.007 0.000 0.299 32 I C -1.170 174.900 176.117 -0.079 0.000 1.059 32 I CA -0.347 60.812 61.300 -0.235 0.000 1.055 32 I CB 2.487 40.375 38.000 -0.186 0.000 1.243 32 I HN 0.560 nan 8.210 nan 0.000 0.425 33 D N 3.178 123.491 120.400 -0.144 0.000 2.706 33 D HA 0.135 4.771 4.640 -0.007 0.000 0.227 33 D C -0.872 175.330 176.300 -0.164 0.000 1.233 33 D CA -0.318 53.626 54.000 -0.094 0.000 0.768 33 D CB 2.049 42.786 40.800 -0.105 0.000 1.490 33 D HN 0.834 nan 8.370 nan 0.000 0.458 34 N N 1.891 120.548 118.700 -0.070 0.000 2.203 34 N HA 0.064 4.799 4.740 -0.007 0.000 0.207 34 N C 0.531 176.174 175.510 0.222 0.000 1.130 34 N CA -0.105 52.989 53.050 0.073 0.000 0.861 34 N CB -0.330 38.222 38.487 0.109 0.000 1.005 34 N HN 0.557 nan 8.380 nan 0.000 0.507 35 F N -1.013 119.031 119.950 0.157 0.000 2.953 35 F HA -0.298 4.225 4.527 -0.008 0.000 0.292 35 F C 1.568 177.431 175.800 0.105 0.000 0.747 35 F CA 0.750 58.817 58.000 0.112 0.000 1.222 35 F CB -2.215 36.825 39.000 0.068 0.000 1.457 35 F HN 0.346 nan 8.300 nan 0.000 0.383 36 H N 0.684 119.847 119.070 0.156 0.000 2.352 36 H HA -0.094 4.457 4.556 -0.007 0.000 0.299 36 H C 1.581 176.981 175.328 0.119 0.000 1.097 36 H CA 2.474 58.591 56.048 0.116 0.000 1.311 36 H CB 0.092 29.894 29.762 0.066 0.000 1.377 36 H HN 0.281 nan 8.280 nan 0.000 0.504 37 N N -0.077 118.663 118.700 0.066 0.000 2.588 37 N HA 0.345 5.080 4.740 -0.007 0.000 0.298 37 N C -1.820 173.769 175.510 0.133 0.000 1.718 37 N CA 0.414 53.480 53.050 0.026 0.000 0.888 37 N CB 0.810 39.337 38.487 0.067 0.000 1.389 37 N HN 0.472 nan 8.380 nan 0.000 0.491 38 A N 0.094 123.031 122.820 0.196 0.000 2.515 38 A HA 0.555 4.871 4.320 -0.007 0.000 0.298 38 A C -1.592 176.241 177.584 0.415 0.000 1.059 38 A CA -0.688 51.508 52.037 0.266 0.000 0.698 38 A CB 0.718 19.801 19.000 0.138 0.000 1.289 38 A HN 0.257 nan 8.150 nan 0.000 0.404 39 F N 2.045 122.124 119.950 0.215 0.000 2.420 39 F HA 0.547 5.069 4.527 -0.007 0.000 0.352 39 F C 0.804 176.660 175.800 0.094 0.000 1.108 39 F CA -0.188 57.900 58.000 0.148 0.000 1.162 39 F CB 0.795 39.892 39.000 0.161 0.000 1.118 39 F HN 0.629 nan 8.300 nan 0.000 0.510 40 R N 3.945 124.059 120.500 -0.643 0.000 2.491 40 R HA 0.344 4.679 4.340 -0.007 0.000 0.283 40 R C 0.621 176.573 176.300 -0.579 0.000 1.072 40 R CA 0.047 55.744 56.100 -0.672 0.000 1.048 40 R CB 0.575 30.353 30.300 -0.870 0.000 0.983 40 R HN 0.885 nan 8.270 nan 0.000 0.450 41 G N 0.542 109.212 108.800 -0.218 0.000 2.563 41 G HA2 0.216 4.172 3.960 -0.007 0.000 0.283 41 G HA3 0.216 4.172 3.960 -0.007 0.000 0.283 41 G C 0.917 175.752 174.900 -0.110 0.000 1.309 41 G CA -0.329 44.734 45.100 -0.063 0.000 1.022 41 G HN 0.660 nan 8.290 nan 0.000 0.501 42 G N -1.045 107.738 108.800 -0.029 0.000 2.422 42 G HA2 0.296 4.251 3.960 -0.007 0.000 0.218 42 G HA3 0.296 4.251 3.960 -0.007 0.000 0.218 42 G C 0.921 175.791 174.900 -0.050 0.000 1.140 42 G CA 1.252 46.330 45.100 -0.036 0.000 0.775 42 G HN 0.908 nan 8.290 nan 0.000 0.545 43 G N -0.256 108.517 108.800 -0.044 0.000 2.736 43 G HA2 0.370 4.326 3.960 -0.007 0.000 0.229 43 G HA3 0.370 4.326 3.960 -0.007 0.000 0.229 43 G C 1.501 176.381 174.900 -0.033 0.000 1.380 43 G CA 0.871 45.952 45.100 -0.031 0.000 1.040 43 G HN 0.378 nan 8.290 nan 0.000 0.568 44 S N -1.107 114.600 115.700 0.011 0.000 2.387 44 S HA 0.080 4.545 4.470 -0.007 0.000 0.226 44 S C 1.228 175.871 174.600 0.072 0.000 1.026 44 S CA 0.202 58.449 58.200 0.079 0.000 0.972 44 S CB -0.584 62.696 63.200 0.133 0.000 0.814 44 S HN 0.284 nan 8.310 nan 0.000 0.477 45 L N 2.559 123.755 121.223 -0.046 0.000 2.439 45 L HA 0.346 4.682 4.340 -0.007 0.000 0.269 45 L C -2.398 174.342 176.870 -0.218 0.000 1.179 45 L CA -2.197 52.492 54.840 -0.252 0.000 0.828 45 L CB -0.035 41.893 42.059 -0.217 0.000 1.106 45 L HN 0.044 nan 8.230 nan 0.000 0.467 46 P HA 0.004 nan 4.420 nan 0.000 0.269 46 P C 0.213 177.397 177.300 -0.194 0.000 1.209 46 P CA -0.159 62.887 63.100 -0.090 0.000 0.776 46 P CB 0.759 32.325 31.700 -0.222 0.000 0.876 47 E N 2.481 122.601 120.200 -0.134 0.000 2.085 47 E HA -0.228 4.118 4.350 -0.007 0.000 0.194 47 E C 1.761 178.030 176.600 -0.551 0.000 0.994 47 E CA 2.432 58.680 56.400 -0.253 0.000 0.801 47 E CB -0.804 28.851 29.700 -0.076 0.000 0.743 47 E HN 0.439 nan 8.360 nan 0.000 0.453 48 S N 0.081 115.258 115.700 -0.872 0.000 2.374 48 S HA -0.203 4.262 4.470 -0.007 0.000 0.227 48 S C 2.090 176.471 174.600 -0.364 0.000 1.037 48 S CA 1.574 59.326 58.200 -0.747 0.000 1.024 48 S CB -0.725 62.179 63.200 -0.494 0.000 0.861 48 S HN 0.374 nan 8.310 nan 0.000 0.456 49 L N 0.626 121.657 121.223 -0.320 0.000 2.240 49 L HA 0.123 4.458 4.340 -0.007 0.000 0.211 49 L C 3.107 179.862 176.870 -0.192 0.000 1.106 49 L CA 0.936 55.627 54.840 -0.247 0.000 0.793 49 L CB -0.503 41.385 42.059 -0.285 0.000 0.927 49 L HN 0.334 nan 8.230 nan 0.000 0.446 50 R N 0.780 121.164 120.500 -0.193 0.000 2.081 50 R HA -0.128 4.208 4.340 -0.007 0.000 0.235 50 R C 2.436 178.677 176.300 -0.097 0.000 1.131 50 R CA 1.293 57.319 56.100 -0.124 0.000 0.960 50 R CB 0.006 30.244 30.300 -0.102 0.000 0.856 50 R HN 0.310 nan 8.270 nan 0.000 0.436 51 R N -0.280 120.152 120.500 -0.112 0.000 2.092 51 R HA -0.056 4.280 4.340 -0.007 0.000 0.231 51 R C 2.276 178.517 176.300 -0.098 0.000 1.119 51 R CA 1.237 57.297 56.100 -0.067 0.000 0.970 51 R CB -0.246 30.048 30.300 -0.010 0.000 0.864 51 R HN 0.098 nan 8.270 nan 0.000 0.440 52 V N 1.266 121.094 119.914 -0.144 0.000 2.343 52 V HA -0.279 3.837 4.120 -0.007 0.000 0.247 52 V C 2.420 178.449 176.094 -0.108 0.000 1.051 52 V CA 1.736 63.939 62.300 -0.161 0.000 1.036 52 V CB -0.486 31.230 31.823 -0.179 0.000 0.654 52 V HN 0.359 nan 8.190 nan 0.000 0.451 53 Q N -0.439 119.310 119.800 -0.085 0.000 2.096 53 Q HA -0.294 4.041 4.340 -0.007 0.000 0.204 53 Q C 2.329 178.306 176.000 -0.039 0.000 0.982 53 Q CA 2.281 58.053 55.803 -0.052 0.000 0.850 53 Q CB -0.065 28.647 28.738 -0.043 0.000 0.901 53 Q HN 0.751 nan 8.270 nan 0.000 0.422 54 E N -0.130 120.046 120.200 -0.040 0.000 2.047 54 E HA -0.174 4.172 4.350 -0.007 0.000 0.191 54 E C 1.968 178.554 176.600 -0.023 0.000 0.987 54 E CA 0.828 57.214 56.400 -0.023 0.000 0.799 54 E CB -0.039 29.654 29.700 -0.013 0.000 0.752 54 E HN 0.334 nan 8.360 nan 0.000 0.449 55 L N 0.328 121.523 121.223 -0.047 0.000 2.042 55 L HA -0.183 4.153 4.340 -0.007 0.000 0.210 55 L C 2.776 179.625 176.870 -0.034 0.000 1.076 55 L CA 1.842 56.651 54.840 -0.051 0.000 0.749 55 L CB -0.581 41.389 42.059 -0.148 0.000 0.893 55 L HN 0.382 nan 8.230 nan 0.000 0.432 56 T N -4.205 110.323 114.554 -0.043 0.000 3.057 56 T HA 0.167 4.513 4.350 -0.007 0.000 0.254 56 T C 1.472 176.170 174.700 -0.003 0.000 1.094 56 T CA 0.453 62.543 62.100 -0.018 0.000 1.088 56 T CB 0.335 69.189 68.868 -0.023 0.000 0.934 56 T HN 0.452 nan 8.240 nan 0.000 0.497 57 G N 1.575 110.371 108.800 -0.007 0.000 2.179 57 G HA2 -0.260 3.695 3.960 -0.007 0.000 0.257 57 G HA3 -0.260 3.695 3.960 -0.007 0.000 0.257 57 G C -0.014 174.888 174.900 0.004 0.000 1.010 57 G CA 0.134 45.235 45.100 0.001 0.000 0.736 57 G HN 0.735 nan 8.290 nan 0.000 0.513 58 R N -0.133 120.368 120.500 0.001 0.000 2.750 58 R HA 0.604 4.939 4.340 -0.007 0.000 0.281 58 R C 0.373 176.677 176.300 0.006 0.000 0.972 58 R CA -0.104 56.001 56.100 0.008 0.000 0.912 58 R CB 1.549 31.858 30.300 0.014 0.000 1.187 58 R HN 0.348 nan 8.270 nan 0.000 0.464 59 S N 0.613 116.322 115.700 0.016 0.000 2.564 59 S HA 0.270 4.735 4.470 -0.007 0.000 0.278 59 S C 0.150 174.764 174.600 0.025 0.000 1.333 59 S CA -0.817 57.396 58.200 0.020 0.000 1.048 59 S CB 1.204 64.422 63.200 0.030 0.000 0.900 59 S HN 0.244 nan 8.310 nan 0.000 0.505 60 V N 2.730 122.659 119.914 0.024 0.000 2.347 60 V HA 0.322 4.438 4.120 -0.007 0.000 0.280 60 V C 0.309 176.452 176.094 0.081 0.000 1.021 60 V CA -0.568 61.753 62.300 0.036 0.000 0.847 60 V CB 1.052 32.877 31.823 0.004 0.000 0.990 60 V HN 0.976 nan 8.190 nan 0.000 0.444 61 E N 4.065 124.315 120.200 0.083 0.000 2.152 61 E HA 0.420 4.765 4.350 -0.007 0.000 0.285 61 E C -1.342 175.349 176.600 0.151 0.000 1.043 61 E CA -0.242 56.218 56.400 0.101 0.000 0.839 61 E CB 0.754 30.486 29.700 0.053 0.000 1.069 61 E HN 0.527 nan 8.360 nan 0.000 0.399 62 F N 3.074 123.029 119.950 0.009 0.000 2.588 62 F HA 0.453 4.977 4.527 -0.006 0.000 0.314 62 F C -1.141 174.679 175.800 0.034 0.000 1.069 62 F CA -0.678 57.323 58.000 0.001 0.000 0.931 62 F CB 1.773 40.772 39.000 -0.002 0.000 1.260 62 F HN 0.231 nan 8.300 nan 0.000 0.465 63 E N 3.314 122.863 120.200 -1.086 0.000 2.278 63 E HA 0.111 4.457 4.350 -0.007 0.000 0.272 63 E C -1.536 174.411 176.600 -1.089 0.000 0.890 63 E CA -0.666 55.279 56.400 -0.759 0.000 0.770 63 E CB 2.082 31.589 29.700 -0.322 0.000 1.212 63 E HN 0.776 nan 8.360 nan 0.000 0.415 64 E N 4.164 124.034 120.200 -0.551 0.000 2.257 64 E HA 0.345 4.690 4.350 -0.007 0.000 0.278 64 E C -0.659 175.871 176.600 -0.117 0.000 1.049 64 E CA 0.064 56.352 56.400 -0.186 0.000 0.876 64 E CB 0.630 30.509 29.700 0.298 0.000 1.035 64 E HN 0.457 nan 8.360 nan 0.000 0.419 65 M N 4.089 123.627 119.600 -0.104 0.000 2.523 65 M HA 0.215 4.691 4.480 -0.007 0.000 0.287 65 M C -2.228 174.068 176.300 -0.007 0.000 1.160 65 M CA -0.787 54.488 55.300 -0.042 0.000 0.902 65 M CB 2.067 34.620 32.600 -0.077 0.000 1.752 65 M HN 0.449 nan 8.290 nan 0.000 0.504 66 D N 3.347 123.763 120.400 0.026 0.000 2.168 66 D HA 0.378 5.014 4.640 -0.007 0.000 0.246 66 D C 1.111 177.437 176.300 0.043 0.000 1.050 66 D CA -0.411 53.612 54.000 0.040 0.000 0.857 66 D CB 1.313 42.141 40.800 0.046 0.000 1.169 66 D HN 0.743 nan 8.370 nan 0.000 0.453 67 I N 0.767 121.371 120.570 0.056 0.000 2.756 67 I HA -0.118 4.048 4.170 -0.007 0.000 0.262 67 I C 1.419 177.565 176.117 0.050 0.000 1.225 67 I CA 0.680 62.019 61.300 0.064 0.000 1.472 67 I CB -0.108 37.950 38.000 0.097 0.000 1.094 67 I HN 0.250 nan 8.210 nan 0.000 0.454 68 L N 0.878 122.127 121.223 0.043 0.000 2.552 68 L HA 0.075 4.411 4.340 -0.007 0.000 0.227 68 L C 0.661 177.551 176.870 0.034 0.000 1.146 68 L CA 0.330 55.191 54.840 0.034 0.000 0.858 68 L CB -0.539 41.537 42.059 0.028 0.000 0.969 68 L HN 0.224 nan 8.230 nan 0.000 0.451 69 D N 0.684 121.107 120.400 0.039 0.000 2.453 69 D HA -0.031 4.605 4.640 -0.007 0.000 0.223 69 D C 1.130 177.457 176.300 0.044 0.000 1.183 69 D CA 0.135 54.159 54.000 0.039 0.000 0.933 69 D CB 0.981 41.805 40.800 0.040 0.000 1.038 69 D HN 0.161 nan 8.370 nan 0.000 0.513 70 Q N 2.696 122.520 119.800 0.039 0.000 2.045 70 Q HA -0.166 4.169 4.340 -0.007 0.000 0.206 70 Q C 1.736 177.769 176.000 0.055 0.000 0.991 70 Q CA 2.024 57.853 55.803 0.042 0.000 0.851 70 Q CB -0.177 28.580 28.738 0.032 0.000 0.911 70 Q HN 0.620 nan 8.270 nan 0.000 0.418 71 G N 0.175 109.004 108.800 0.048 0.000 2.446 71 G HA2 -0.280 3.676 3.960 -0.007 0.000 0.217 71 G HA3 -0.280 3.676 3.960 -0.007 0.000 0.217 71 G C 1.464 176.400 174.900 0.060 0.000 1.168 71 G CA 1.053 46.185 45.100 0.052 0.000 0.771 71 G HN 0.530 nan 8.290 nan 0.000 0.551 72 A N 0.204 123.057 122.820 0.055 0.000 1.902 72 A HA 0.064 4.380 4.320 -0.007 0.000 0.217 72 A C 2.367 180.001 177.584 0.083 0.000 1.181 72 A CA 1.666 53.737 52.037 0.056 0.000 0.623 72 A CB -0.459 18.566 19.000 0.042 0.000 0.818 72 A HN 0.374 nan 8.150 nan 0.000 0.443 73 L N -0.186 121.098 121.223 0.103 0.000 2.046 73 L HA -0.182 4.154 4.340 -0.007 0.000 0.208 73 L C 2.566 179.574 176.870 0.229 0.000 1.077 73 L CA 2.197 57.144 54.840 0.177 0.000 0.747 73 L CB -0.814 41.336 42.059 0.152 0.000 0.896 73 L HN 0.505 nan 8.230 nan 0.000 0.432 74 Q N -1.010 118.874 119.800 0.140 0.000 2.061 74 Q HA -0.225 4.110 4.340 -0.007 0.000 0.204 74 Q C 2.315 178.370 176.000 0.092 0.000 0.984 74 Q CA 1.879 57.756 55.803 0.124 0.000 0.846 74 Q CB -0.212 28.620 28.738 0.157 0.000 0.902 74 Q HN 0.464 nan 8.270 nan 0.000 0.421 75 R N 0.130 120.685 120.500 0.091 0.000 2.105 75 R HA -0.164 4.171 4.340 -0.007 0.000 0.239 75 R C 2.321 178.647 176.300 0.044 0.000 1.135 75 R CA 1.043 57.178 56.100 0.059 0.000 0.967 75 R CB -0.421 29.904 30.300 0.041 0.000 0.861 75 R HN 0.198 nan 8.270 nan 0.000 0.442 76 L N 0.002 121.284 121.223 0.098 0.000 2.017 76 L HA -0.122 4.213 4.340 -0.007 0.000 0.208 76 L C 1.833 178.768 176.870 0.108 0.000 1.073 76 L CA 1.710 56.635 54.840 0.142 0.000 0.745 76 L CB -0.339 41.816 42.059 0.160 0.000 0.894 76 L HN -0.014 nan 8.230 nan 0.000 0.432 77 F N -0.098 119.842 119.950 -0.017 0.000 2.293 77 F HA -0.140 4.381 4.527 -0.010 0.000 0.300 77 F C 2.499 178.143 175.800 -0.260 0.000 1.086 77 F CA 1.589 59.489 58.000 -0.167 0.000 1.375 77 F CB -0.329 38.311 39.000 -0.600 0.000 1.045 77 F HN 0.112 nan 8.300 nan 0.000 0.516 78 K N 0.867 121.240 120.400 -0.044 0.000 2.116 78 K HA -0.167 4.149 4.320 -0.007 0.000 0.203 78 K C 2.225 178.785 176.600 -0.067 0.000 1.052 78 K CA 1.099 57.422 56.287 0.061 0.000 0.952 78 K CB -0.067 32.505 32.500 0.120 0.000 0.729 78 K HN 0.135 nan 8.250 nan 0.000 0.446 79 K N -0.643 119.654 120.400 -0.171 0.000 2.103 79 K HA -0.083 4.232 4.320 -0.007 0.000 0.204 79 K C -0.202 176.044 176.600 -0.590 0.000 1.052 79 K CA 0.907 56.961 56.287 -0.388 0.000 0.945 79 K CB 0.073 32.267 32.500 -0.510 0.000 0.722 79 K HN 0.030 nan 8.250 nan 0.000 0.443 80 Y N -0.402 119.657 120.300 -0.402 0.000 2.602 80 Y HA 0.301 4.849 4.550 -0.003 0.000 0.330 80 Y C -0.179 175.343 175.900 -0.631 0.000 1.114 80 Y CA -1.101 56.628 58.100 -0.617 0.000 1.182 80 Y CB 2.137 39.877 38.460 -1.201 0.000 1.305 80 Y HN -0.263 nan 8.280 nan 0.000 0.502 81 S N 1.965 117.478 115.700 -0.312 0.000 2.505 81 S HA 0.424 4.889 4.470 -0.007 0.000 0.280 81 S C -1.008 173.495 174.600 -0.161 0.000 1.197 81 S CA -0.659 57.436 58.200 -0.175 0.000 1.138 81 S CB -0.747 62.422 63.200 -0.053 0.000 1.010 81 S HN 0.381 nan 8.310 nan 0.000 0.480 82 F N 2.920 122.904 119.950 0.056 0.000 2.384 82 F HA 0.241 4.767 4.527 -0.003 0.000 0.338 82 F C 1.628 177.459 175.800 0.050 0.000 1.103 82 F CA -0.848 57.161 58.000 0.014 0.000 1.157 82 F CB 0.987 39.956 39.000 -0.051 0.000 1.167 82 F HN 0.510 nan 8.300 nan 0.000 0.529 83 M N 1.504 121.260 119.600 0.260 0.000 2.492 83 M HA 0.576 5.052 4.480 -0.007 0.000 0.255 83 M C 0.029 176.414 176.300 0.143 0.000 1.139 83 M CA 0.330 55.731 55.300 0.167 0.000 1.096 83 M CB 0.590 33.274 32.600 0.141 0.000 1.360 83 M HN 0.408 nan 8.290 nan 0.000 0.480 84 A N 0.130 123.037 122.820 0.145 0.000 2.601 84 A HA 0.733 5.049 4.320 -0.007 0.000 0.291 84 A C -1.439 176.151 177.584 0.009 0.000 1.075 84 A CA -0.729 51.359 52.037 0.085 0.000 0.671 84 A CB 1.483 20.523 19.000 0.068 0.000 1.277 84 A HN 0.036 nan 8.150 nan 0.000 0.417 85 V N 1.225 121.146 119.914 0.012 0.000 2.588 85 V HA 0.506 4.622 4.120 -0.007 0.000 0.304 85 V C -0.721 175.371 176.094 -0.003 0.000 1.042 85 V CA -0.212 62.059 62.300 -0.049 0.000 0.877 85 V CB 1.646 33.484 31.823 0.025 0.000 0.996 85 V HN 0.674 nan 8.190 nan 0.000 0.425 86 I N 4.065 124.609 120.570 -0.043 0.000 2.354 86 I HA 0.337 4.502 4.170 -0.007 0.000 0.286 86 I C -0.580 175.479 176.117 -0.096 0.000 1.007 86 I CA -0.568 60.678 61.300 -0.089 0.000 1.167 86 I CB 1.023 38.958 38.000 -0.109 0.000 1.320 86 I HN 0.649 nan 8.210 nan 0.000 0.458 87 H N 6.754 125.709 119.070 -0.191 0.000 2.818 87 H HA 0.319 4.872 4.556 -0.006 0.000 0.269 87 H C -0.294 174.939 175.328 -0.159 0.000 1.277 87 H CA -0.621 55.383 56.048 -0.073 0.000 1.290 87 H CB 0.278 30.116 29.762 0.127 0.000 1.479 87 H HN 0.432 nan 8.280 nan 0.000 0.507 88 F N 2.181 122.110 119.950 -0.034 0.000 2.656 88 F HA 0.330 4.853 4.527 -0.008 0.000 0.291 88 F C 1.690 177.406 175.800 -0.140 0.000 1.122 88 F CA 0.385 58.325 58.000 -0.100 0.000 1.427 88 F CB -0.121 38.863 39.000 -0.026 0.000 1.125 88 F HN 0.541 nan 8.300 nan 0.000 0.583 89 A N 0.967 123.830 122.820 0.072 0.000 2.546 89 A HA 0.481 4.796 4.320 -0.007 0.000 0.243 89 A C 0.713 178.302 177.584 0.009 0.000 1.063 89 A CA 1.048 53.138 52.037 0.088 0.000 0.757 89 A CB -0.828 18.287 19.000 0.191 0.000 0.991 89 A HN 0.514 nan 8.150 nan 0.000 0.503 90 G N 0.533 109.366 108.800 0.055 0.000 2.313 90 G HA2 0.437 4.393 3.960 -0.007 0.000 0.296 90 G HA3 0.437 4.393 3.960 -0.007 0.000 0.296 90 G C -1.257 173.662 174.900 0.031 0.000 1.356 90 G CA -1.028 44.099 45.100 0.044 0.000 0.833 90 G HN 0.776 nan 8.290 nan 0.000 0.552 91 L N 0.498 121.704 121.223 -0.029 0.000 2.325 91 L HA 0.567 4.903 4.340 -0.007 0.000 0.279 91 L C 0.431 177.392 176.870 0.151 0.000 1.054 91 L CA -0.815 53.962 54.840 -0.106 0.000 0.804 91 L CB 1.657 43.349 42.059 -0.611 0.000 1.200 91 L HN 0.718 nan 8.230 nan 0.000 0.436 92 K N 1.727 122.188 120.400 0.102 0.000 2.295 92 K HA 0.860 5.175 4.320 -0.007 0.000 0.239 92 K C -0.874 175.686 176.600 -0.066 0.000 0.991 92 K CA -0.902 55.300 56.287 -0.142 0.000 0.845 92 K CB 1.838 34.215 32.500 -0.205 0.000 1.197 92 K HN 0.495 nan 8.250 nan 0.000 0.441 93 A N 1.946 124.517 122.820 -0.416 0.000 2.309 93 A HA 0.390 4.706 4.320 -0.007 0.000 0.298 93 A C 0.152 177.701 177.584 -0.059 0.000 1.165 93 A CA -0.810 51.163 52.037 -0.106 0.000 0.821 93 A CB 0.124 18.990 19.000 -0.222 0.000 1.102 93 A HN 0.765 nan 8.150 nan 0.000 0.500 94 M N 2.065 121.690 119.600 0.042 0.000 2.655 94 M HA 0.238 4.713 4.480 -0.007 0.000 0.311 94 M C 1.142 177.467 176.300 0.041 0.000 1.229 94 M CA 0.715 56.046 55.300 0.051 0.000 0.972 94 M CB -0.563 32.084 32.600 0.078 0.000 1.366 94 M HN 1.498 nan 8.290 nan 0.000 0.500 95 G N 0.718 109.522 108.800 0.007 0.000 2.157 95 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.248 95 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.248 95 G C 0.846 175.740 174.900 -0.011 0.000 0.979 95 G CA 0.554 45.646 45.100 -0.014 0.000 0.650 95 G HN 0.512 nan 8.290 nan 0.000 0.529 96 E N 0.874 121.092 120.200 0.030 0.000 2.028 96 E HA -0.077 4.268 4.350 -0.007 0.000 0.190 96 E C 2.795 179.412 176.600 0.029 0.000 0.984 96 E CA 1.407 57.858 56.400 0.085 0.000 0.800 96 E CB -0.432 29.397 29.700 0.214 0.000 0.758 96 E HN 0.785 nan 8.360 nan 0.000 0.448 97 S N 1.598 117.179 115.700 -0.198 0.000 2.406 97 S HA -0.266 4.200 4.470 -0.007 0.000 0.242 97 S C 2.257 176.678 174.600 -0.298 0.000 1.079 97 S CA 1.987 59.761 58.200 -0.711 0.000 1.133 97 S CB -1.103 61.268 63.200 -1.381 0.000 1.005 97 S HN 0.121 nan 8.310 nan 0.000 0.443 98 V N 2.197 122.004 119.914 -0.177 0.000 2.453 98 V HA -0.187 3.929 4.120 -0.007 0.000 0.252 98 V C 2.944 179.021 176.094 -0.028 0.000 1.068 98 V CA 2.220 64.467 62.300 -0.088 0.000 1.070 98 V CB -0.774 31.014 31.823 -0.059 0.000 0.664 98 V HN 0.619 nan 8.190 nan 0.000 0.461 99 Q N 0.466 120.264 119.800 -0.003 0.000 2.269 99 Q HA -0.030 4.306 4.340 -0.007 0.000 0.201 99 Q C 1.019 177.059 176.000 0.067 0.000 0.946 99 Q CA 0.737 56.561 55.803 0.034 0.000 0.877 99 Q CB -0.063 28.700 28.738 0.041 0.000 0.963 99 Q HN 0.736 nan 8.270 nan 0.000 0.472 100 K N 0.731 121.194 120.400 0.105 0.000 2.961 100 K HA 0.278 4.594 4.320 -0.007 0.000 0.187 100 K C -2.252 174.458 176.600 0.184 0.000 1.110 100 K CA -1.387 54.990 56.287 0.150 0.000 0.968 100 K CB 1.102 33.720 32.500 0.197 0.000 1.287 100 K HN -0.195 nan 8.250 nan 0.000 0.578 101 P HA -0.225 nan 4.420 nan 0.000 0.215 101 P C 1.183 178.548 177.300 0.108 0.000 1.157 101 P CA 1.196 64.331 63.100 0.057 0.000 0.874 101 P CB 0.173 31.973 31.700 0.167 0.000 0.790 102 L N -0.569 120.771 121.223 0.196 0.000 2.191 102 L HA -0.154 4.181 4.340 -0.007 0.000 0.212 102 L C 2.162 179.113 176.870 0.134 0.000 1.103 102 L CA 1.442 56.409 54.840 0.211 0.000 0.769 102 L CB -1.007 41.150 42.059 0.163 0.000 0.908 102 L HN -0.035 nan 8.230 nan 0.000 0.438 103 D N -0.588 119.863 120.400 0.086 0.000 2.117 103 D HA -0.183 4.452 4.640 -0.007 0.000 0.198 103 D C 2.081 178.316 176.300 -0.109 0.000 0.982 103 D CA 1.418 55.403 54.000 -0.025 0.000 0.828 103 D CB -0.219 40.529 40.800 -0.086 0.000 0.967 103 D HN 0.289 nan 8.370 nan 0.000 0.464 104 Y N 0.045 120.281 120.300 -0.107 0.000 2.181 104 Y HA -0.181 4.365 4.550 -0.007 0.000 0.288 104 Y C 2.371 178.192 175.900 -0.133 0.000 1.146 104 Y CA 1.107 59.107 58.100 -0.168 0.000 1.164 104 Y CB -0.760 37.519 38.460 -0.302 0.000 0.982 104 Y HN 0.116 nan 8.280 nan 0.000 0.515 105 Y N -0.717 119.703 120.300 0.202 0.000 2.224 105 Y HA -0.253 4.293 4.550 -0.008 0.000 0.289 105 Y C 2.732 178.687 175.900 0.091 0.000 1.146 105 Y CA 1.247 59.434 58.100 0.145 0.000 1.182 105 Y CB -0.234 38.314 38.460 0.145 0.000 0.983 105 Y HN -0.020 nan 8.280 nan 0.000 0.524 106 R N 0.337 120.948 120.500 0.184 0.000 2.061 106 R HA -0.131 4.205 4.340 -0.007 0.000 0.230 106 R C 2.052 178.391 176.300 0.065 0.000 1.140 106 R CA 1.804 57.967 56.100 0.104 0.000 0.940 106 R CB -0.599 29.740 30.300 0.064 0.000 0.839 106 R HN 0.156 nan 8.270 nan 0.000 0.429 107 V N 2.000 121.920 119.914 0.010 0.000 2.261 107 V HA -0.236 3.880 4.120 -0.007 0.000 0.246 107 V C 1.887 178.014 176.094 0.056 0.000 1.047 107 V CA 2.068 64.361 62.300 -0.011 0.000 1.015 107 V CB -0.691 31.058 31.823 -0.123 0.000 0.642 107 V HN 0.417 nan 8.190 nan 0.000 0.446 108 N N -0.089 118.659 118.700 0.080 0.000 2.148 108 N HA -0.043 4.692 4.740 -0.007 0.000 0.186 108 N C 1.575 177.179 175.510 0.158 0.000 1.031 108 N CA 1.034 54.169 53.050 0.142 0.000 0.848 108 N CB -0.587 37.993 38.487 0.155 0.000 1.005 108 N HN 0.308 nan 8.380 nan 0.000 0.427 109 L N 1.050 122.380 121.223 0.179 0.000 1.993 109 L HA -0.062 4.274 4.340 -0.007 0.000 0.206 109 L C 2.399 179.321 176.870 0.085 0.000 1.074 109 L CA 2.025 56.958 54.840 0.156 0.000 0.746 109 L CB -1.507 40.711 42.059 0.265 0.000 0.896 109 L HN 0.391 nan 8.230 nan 0.000 0.435 110 T N -3.200 111.408 114.554 0.089 0.000 2.833 110 T HA -0.073 4.272 4.350 -0.007 0.000 0.269 110 T C 1.945 176.665 174.700 0.033 0.000 1.054 110 T CA 0.980 63.107 62.100 0.045 0.000 1.135 110 T CB -1.268 67.626 68.868 0.043 0.000 0.869 110 T HN 0.387 nan 8.240 nan 0.000 0.466 111 G N 1.115 109.950 108.800 0.059 0.000 2.418 111 G HA2 -0.156 3.800 3.960 -0.007 0.000 0.217 111 G HA3 -0.156 3.800 3.960 -0.007 0.000 0.217 111 G C 1.724 176.645 174.900 0.035 0.000 1.158 111 G CA 1.350 46.487 45.100 0.062 0.000 0.771 111 G HN 0.547 nan 8.290 nan 0.000 0.545 112 T N 1.175 115.767 114.554 0.064 0.000 2.857 112 T HA 0.032 4.378 4.350 -0.007 0.000 0.266 112 T C 2.388 177.020 174.700 -0.113 0.000 1.048 112 T CA 0.647 62.727 62.100 -0.032 0.000 1.139 112 T CB -0.090 68.797 68.868 0.032 0.000 0.874 112 T HN 0.230 nan 8.240 nan 0.000 0.455 113 I N 1.235 121.758 120.570 -0.078 0.000 2.163 113 I HA -0.272 3.894 4.170 -0.007 0.000 0.243 113 I C 2.857 178.922 176.117 -0.086 0.000 1.085 113 I CA 1.548 62.789 61.300 -0.097 0.000 1.347 113 I CB -0.400 37.557 38.000 -0.071 0.000 1.044 113 I HN 0.307 nan 8.210 nan 0.000 0.408 114 Q N 0.960 120.725 119.800 -0.059 0.000 2.096 114 Q HA -0.272 4.064 4.340 -0.007 0.000 0.204 114 Q C 2.299 178.252 176.000 -0.078 0.000 0.982 114 Q CA 1.895 57.668 55.803 -0.050 0.000 0.850 114 Q CB -0.198 28.527 28.738 -0.021 0.000 0.901 114 Q HN 0.442 nan 8.270 nan 0.000 0.422 115 L N 0.450 121.610 121.223 -0.105 0.000 2.017 115 L HA -0.161 4.174 4.340 -0.007 0.000 0.208 115 L C 2.074 178.860 176.870 -0.140 0.000 1.073 115 L CA 1.681 56.435 54.840 -0.143 0.000 0.745 115 L CB -0.494 41.413 42.059 -0.253 0.000 0.894 115 L HN 0.362 nan 8.230 nan 0.000 0.432 116 L N -0.628 120.523 121.223 -0.119 0.000 2.046 116 L HA -0.213 4.123 4.340 -0.007 0.000 0.208 116 L C 2.595 179.470 176.870 0.009 0.000 1.077 116 L CA 1.599 56.411 54.840 -0.046 0.000 0.747 116 L CB -0.719 41.235 42.059 -0.174 0.000 0.896 116 L HN 0.376 nan 8.230 nan 0.000 0.432 117 E N 0.266 120.438 120.200 -0.047 0.000 2.077 117 E HA -0.225 4.120 4.350 -0.007 0.000 0.193 117 E C 2.275 178.847 176.600 -0.047 0.000 0.989 117 E CA 1.302 57.685 56.400 -0.028 0.000 0.800 117 E CB -0.149 29.527 29.700 -0.039 0.000 0.746 117 E HN 0.528 nan 8.360 nan 0.000 0.452 118 I N 0.673 121.171 120.570 -0.121 0.000 2.315 118 I HA -0.265 3.900 4.170 -0.007 0.000 0.248 118 I C 2.527 178.425 176.117 -0.365 0.000 1.117 118 I CA 0.904 62.086 61.300 -0.198 0.000 1.404 118 I CB -0.158 37.674 38.000 -0.281 0.000 1.071 118 I HN 0.137 nan 8.210 nan 0.000 0.419 119 M N 0.336 119.677 119.600 -0.433 0.000 2.067 119 M HA -0.261 4.215 4.480 -0.007 0.000 0.260 119 M C 2.444 178.695 176.300 -0.082 0.000 1.069 119 M CA 1.895 57.003 55.300 -0.320 0.000 1.117 119 M CB -0.421 32.184 32.600 0.009 0.000 1.334 119 M HN 0.074 nan 8.290 nan 0.000 0.407 120 K N 0.502 120.928 120.400 0.043 0.000 2.020 120 K HA -0.200 4.116 4.320 -0.007 0.000 0.212 120 K C 1.902 178.483 176.600 -0.032 0.000 1.050 120 K CA 1.823 58.141 56.287 0.052 0.000 0.929 120 K CB -0.230 32.385 32.500 0.192 0.000 0.714 120 K HN 0.306 nan 8.250 nan 0.000 0.443 121 A N 0.402 123.191 122.820 -0.051 0.000 1.978 121 A HA -0.176 4.140 4.320 -0.007 0.000 0.220 121 A C 1.207 178.618 177.584 -0.288 0.000 1.170 121 A CA 1.765 53.707 52.037 -0.158 0.000 0.636 121 A CB -0.713 18.178 19.000 -0.182 0.000 0.810 121 A HN 0.532 nan 8.150 nan 0.000 0.448 122 H N -1.609 117.422 119.070 -0.066 0.000 2.517 122 H HA 0.391 4.942 4.556 -0.009 0.000 0.282 122 H C 1.404 176.747 175.328 0.026 0.000 1.023 122 H CA 0.374 56.432 56.048 0.016 0.000 1.169 122 H CB 0.088 29.927 29.762 0.128 0.000 1.454 122 H HN 0.569 nan 8.280 nan 0.000 0.556 123 G N 0.622 109.433 108.800 0.018 0.000 2.160 123 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.251 123 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.251 123 G C -0.214 174.663 174.900 -0.039 0.000 1.008 123 G CA 0.427 45.508 45.100 -0.031 0.000 0.724 123 G HN 0.265 nan 8.290 nan 0.000 0.514 124 V N 0.262 120.161 119.914 -0.024 0.000 2.311 124 V HA 0.464 4.579 4.120 -0.007 0.000 0.275 124 V C 0.652 176.552 176.094 -0.324 0.000 1.022 124 V CA -0.298 61.996 62.300 -0.011 0.000 0.830 124 V CB 1.439 33.438 31.823 0.294 0.000 1.012 124 V HN 0.309 nan 8.190 nan 0.000 0.452 125 K N 3.323 123.419 120.400 -0.507 0.000 2.896 125 K HA 0.357 4.673 4.320 -0.007 0.000 0.210 125 K C -0.355 175.953 176.600 -0.486 0.000 1.116 125 K CA -0.295 55.298 56.287 -1.157 0.000 1.050 125 K CB 0.448 32.085 32.500 -1.438 0.000 0.812 125 K HN 0.506 nan 8.250 nan 0.000 0.462 126 N N 1.782 120.406 118.700 -0.128 0.000 2.442 126 N HA 0.301 5.036 4.740 -0.007 0.000 0.274 126 N C -1.535 174.064 175.510 0.148 0.000 1.002 126 N CA -0.510 52.577 53.050 0.061 0.000 0.910 126 N CB 2.215 40.728 38.487 0.045 0.000 1.244 126 N HN 0.057 nan 8.380 nan 0.000 0.492 127 L N 1.991 123.342 121.223 0.213 0.000 2.388 127 L HA 0.625 4.961 4.340 -0.007 0.000 0.264 127 L C -1.437 175.515 176.870 0.138 0.000 0.998 127 L CA -0.717 54.237 54.840 0.190 0.000 0.817 127 L CB 2.165 44.377 42.059 0.256 0.000 1.338 127 L HN 0.173 nan 8.230 nan 0.000 0.414 128 V N 4.682 124.660 119.914 0.105 0.000 2.409 128 V HA 0.443 4.558 4.120 -0.007 0.000 0.291 128 V C -0.766 175.388 176.094 0.100 0.000 1.020 128 V CA -0.396 61.944 62.300 0.067 0.000 0.848 128 V CB 1.260 33.092 31.823 0.014 0.000 0.990 128 V HN 0.654 nan 8.190 nan 0.000 0.430 129 F N 3.160 123.060 119.950 -0.083 0.000 2.458 129 F HA 0.524 5.046 4.527 -0.007 0.000 0.336 129 F C 0.682 176.353 175.800 -0.214 0.000 1.114 129 F CA -0.280 57.652 58.000 -0.113 0.000 0.987 129 F CB 1.803 40.754 39.000 -0.082 0.000 1.130 129 F HN 0.420 nan 8.300 nan 0.000 0.458 130 S N 4.525 119.508 115.700 -1.195 0.000 2.498 130 S HA 0.163 4.629 4.470 -0.007 0.000 0.314 130 S C 0.023 173.623 174.600 -1.667 0.000 1.141 130 S CA -0.273 57.211 58.200 -1.194 0.000 1.087 130 S CB 0.571 63.424 63.200 -0.579 0.000 1.178 130 S HN 0.666 nan 8.310 nan 0.000 0.533 131 S N 2.273 117.190 115.700 -1.304 0.000 2.677 131 S HA 0.810 5.276 4.470 -0.007 0.000 0.290 131 S C -0.122 174.075 174.600 -0.672 0.000 1.124 131 S CA -0.552 57.159 58.200 -0.816 0.000 1.017 131 S CB 1.422 64.395 63.200 -0.378 0.000 1.215 131 S HN 0.629 nan 8.310 nan 0.000 0.524 132 S N -0.964 114.477 115.700 -0.432 0.000 2.570 132 S HA 0.615 5.080 4.470 -0.007 0.000 0.270 132 S C 0.287 174.652 174.600 -0.392 0.000 1.149 132 S CA 0.023 58.022 58.200 -0.336 0.000 0.837 132 S CB 0.927 64.011 63.200 -0.194 0.000 1.124 132 S HN 1.058 nan 8.310 nan 0.000 0.465 133 A N 1.704 124.228 122.820 -0.493 0.000 2.178 133 A HA 0.048 4.363 4.320 -0.007 0.000 0.218 133 A C 1.986 179.381 177.584 -0.315 0.000 1.157 133 A CA 2.004 53.690 52.037 -0.585 0.000 0.689 133 A CB -1.430 16.761 19.000 -1.349 0.000 0.787 133 A HN 1.320 nan 8.150 nan 0.000 0.465 134 T N -1.618 112.785 114.554 -0.251 0.000 2.962 134 T HA -0.128 4.218 4.350 -0.007 0.000 0.270 134 T C 1.698 176.273 174.700 -0.207 0.000 1.088 134 T CA 1.351 63.352 62.100 -0.164 0.000 1.127 134 T CB -1.233 67.592 68.868 -0.071 0.000 0.883 134 T HN 0.817 nan 8.240 nan 0.000 0.493 135 V N -1.352 118.379 119.914 -0.306 0.000 2.688 135 V HA -0.122 3.993 4.120 -0.007 0.000 0.256 135 V C 2.156 178.069 176.094 -0.301 0.000 1.084 135 V CA 1.011 63.127 62.300 -0.307 0.000 1.103 135 V CB -1.656 30.000 31.823 -0.279 0.000 0.688 135 V HN 0.567 nan 8.190 nan 0.000 0.480 136 Y N 2.176 122.375 120.300 -0.169 0.000 2.509 136 Y HA 0.392 4.938 4.550 -0.007 0.000 0.293 136 Y C 2.035 177.857 175.900 -0.130 0.000 1.133 136 Y CA 0.602 58.609 58.100 -0.155 0.000 1.283 136 Y CB -0.452 37.788 38.460 -0.366 0.000 1.001 136 Y HN 0.614 nan 8.280 nan 0.000 0.555 137 G N 1.016 109.796 108.800 -0.034 0.000 2.598 137 G HA2 -0.369 3.586 3.960 -0.007 0.000 0.244 137 G HA3 -0.369 3.586 3.960 -0.007 0.000 0.244 137 G C -0.350 174.529 174.900 -0.034 0.000 1.302 137 G CA -0.119 44.952 45.100 -0.048 0.000 0.903 137 G HN 0.466 nan 8.290 nan 0.000 0.575 138 N N 1.947 120.636 118.700 -0.019 0.000 2.416 138 N HA 0.369 5.105 4.740 -0.007 0.000 0.265 138 N C -2.228 173.274 175.510 -0.013 0.000 1.195 138 N CA -1.022 52.014 53.050 -0.022 0.000 0.943 138 N CB 0.433 38.918 38.487 -0.003 0.000 1.115 138 N HN 0.268 nan 8.380 nan 0.000 0.481 139 P HA -0.072 nan 4.420 nan 0.000 0.261 139 P C -0.278 177.042 177.300 0.033 0.000 1.173 139 P CA 0.454 63.459 63.100 -0.158 0.000 0.760 139 P CB 0.534 32.061 31.700 -0.289 0.000 0.783 140 Q N 1.734 121.693 119.800 0.265 0.000 2.402 140 Q HA 0.073 4.409 4.340 -0.007 0.000 0.206 140 Q C -0.097 176.029 176.000 0.211 0.000 0.919 140 Q CA 0.567 56.463 55.803 0.154 0.000 0.923 140 Q CB 0.052 28.821 28.738 0.052 0.000 1.048 140 Q HN 0.669 nan 8.270 nan 0.000 0.515 141 Y N -3.393 116.982 120.300 0.125 0.000 2.741 141 Y HA 0.605 5.150 4.550 -0.007 0.000 0.339 141 Y C -1.859 174.001 175.900 -0.067 0.000 1.226 141 Y CA -1.571 56.544 58.100 0.025 0.000 1.072 141 Y CB 0.913 39.388 38.460 0.025 0.000 1.331 141 Y HN -0.268 nan 8.280 nan 0.000 0.453 142 L N 2.630 123.935 121.223 0.138 0.000 2.393 142 L HA 0.691 5.027 4.340 -0.007 0.000 0.260 142 L C -2.358 174.530 176.870 0.030 0.000 1.002 142 L CA -1.972 52.785 54.840 -0.139 0.000 0.818 142 L CB 2.548 44.372 42.059 -0.391 0.000 1.369 142 L HN 0.609 nan 8.230 nan 0.000 0.412 143 P HA 0.241 nan 4.420 nan 0.000 0.274 143 P C -1.035 176.135 177.300 -0.216 0.000 1.256 143 P CA -0.450 62.472 63.100 -0.297 0.000 0.795 143 P CB 0.728 32.408 31.700 -0.034 0.000 1.038 144 L N 1.890 122.882 121.223 -0.386 0.000 2.283 144 L HA 0.195 4.530 4.340 -0.007 0.000 0.287 144 L C 0.897 177.594 176.870 -0.288 0.000 1.073 144 L CA -0.464 54.056 54.840 -0.532 0.000 0.822 144 L CB -0.031 41.527 42.059 -0.835 0.000 1.186 144 L HN 0.444 nan 8.230 nan 0.000 0.436 145 D N 1.311 121.646 120.400 -0.108 0.000 2.387 145 D HA 0.119 4.754 4.640 -0.007 0.000 0.255 145 D C 0.575 176.946 176.300 0.119 0.000 1.081 145 D CA -0.733 53.303 54.000 0.061 0.000 0.994 145 D CB 0.992 41.882 40.800 0.150 0.000 1.127 145 D HN 0.283 nan 8.370 nan 0.000 0.513 146 E N -0.116 120.221 120.200 0.228 0.000 2.265 146 E HA -0.060 4.286 4.350 -0.007 0.000 0.196 146 E C 1.689 178.472 176.600 0.305 0.000 0.996 146 E CA 1.513 58.103 56.400 0.317 0.000 0.832 146 E CB -0.356 29.471 29.700 0.211 0.000 0.756 146 E HN 0.571 nan 8.360 nan 0.000 0.491 147 A N 0.552 123.514 122.820 0.238 0.000 2.167 147 A HA -0.090 4.225 4.320 -0.007 0.000 0.214 147 A C 0.894 178.633 177.584 0.258 0.000 1.151 147 A CA 0.069 52.234 52.037 0.213 0.000 0.735 147 A CB -0.495 18.600 19.000 0.157 0.000 0.802 147 A HN 0.284 nan 8.150 nan 0.000 0.467 148 H N 1.273 120.443 119.070 0.167 0.000 2.972 148 H HA 0.117 4.668 4.556 -0.007 0.000 0.343 148 H C -2.439 172.986 175.328 0.163 0.000 1.054 148 H CA -1.245 54.827 56.048 0.040 0.000 1.412 148 H CB 0.580 30.053 29.762 -0.483 0.000 1.385 148 H HN 0.068 nan 8.280 nan 0.000 0.600 149 P HA -0.005 nan 4.420 nan 0.000 0.266 149 P C -0.660 176.775 177.300 0.224 0.000 1.193 149 P CA 0.239 63.352 63.100 0.022 0.000 0.770 149 P CB 0.444 32.064 31.700 -0.132 0.000 0.836 150 T N -2.283 112.316 114.554 0.075 0.000 2.907 150 T HA 0.607 4.953 4.350 -0.007 0.000 0.292 150 T C 0.724 175.091 174.700 -0.555 0.000 1.043 150 T CA -0.152 61.895 62.100 -0.087 0.000 1.003 150 T CB 1.654 70.551 68.868 0.050 0.000 1.084 150 T HN 0.713 nan 8.240 nan 0.000 0.483 151 G N 0.283 108.492 108.800 -0.984 0.000 2.157 151 G HA2 -0.183 3.773 3.960 -0.007 0.000 0.248 151 G HA3 -0.183 3.773 3.960 -0.007 0.000 0.248 151 G C 0.991 175.498 174.900 -0.655 0.000 0.979 151 G CA 0.323 44.437 45.100 -1.644 0.000 0.650 151 G HN 1.376 nan 8.290 nan 0.000 0.529 152 G N -0.309 108.278 108.800 -0.356 0.000 2.414 152 G HA2 0.090 4.046 3.960 -0.007 0.000 0.215 152 G HA3 0.090 4.046 3.960 -0.007 0.000 0.215 152 G C 1.350 176.171 174.900 -0.131 0.000 1.188 152 G CA 1.608 46.600 45.100 -0.180 0.000 0.783 152 G HN 0.794 nan 8.290 nan 0.000 0.537 153 C N 0.119 119.343 119.300 -0.126 0.000 2.517 153 C HA 0.517 4.973 4.460 -0.007 0.000 0.357 153 C C 2.436 177.372 174.990 -0.090 0.000 1.485 153 C CA 0.357 59.322 59.018 -0.088 0.000 2.148 153 C CB 1.079 28.782 27.740 -0.063 0.000 2.019 153 C HN 0.845 nan 8.230 nan 0.000 0.576 154 T N 2.068 116.585 114.554 -0.060 0.000 1.777 154 T HA -0.353 3.993 4.350 -0.007 0.000 0.125 154 T C 0.178 174.847 174.700 -0.051 0.000 1.856 154 T CA 2.318 64.390 62.100 -0.047 0.000 0.849 154 T CB -1.874 66.973 68.868 -0.034 0.000 0.780 154 T HN 0.971 nan 8.240 nan 0.000 0.406 155 N N 2.379 121.037 118.700 -0.071 0.000 2.485 155 N HA 0.581 5.317 4.740 -0.007 0.000 0.280 155 N C -2.363 173.065 175.510 -0.138 0.000 1.205 155 N CA -2.193 50.799 53.050 -0.096 0.000 0.959 155 N CB 0.949 39.370 38.487 -0.111 0.000 1.206 155 N HN 0.148 nan 8.380 nan 0.000 0.545 156 P HA -0.149 nan 4.420 nan 0.000 0.218 156 P C 0.873 177.937 177.300 -0.394 0.000 1.149 156 P CA 1.129 64.044 63.100 -0.308 0.000 0.817 156 P CB -0.144 31.293 31.700 -0.439 0.000 0.785 157 Y N 0.769 120.741 120.300 -0.546 0.000 2.114 157 Y HA -0.116 4.430 4.550 -0.007 0.000 0.284 157 Y C 2.498 178.287 175.900 -0.185 0.000 1.143 157 Y CA 2.169 60.044 58.100 -0.375 0.000 1.135 157 Y CB -1.066 37.161 38.460 -0.387 0.000 0.980 157 Y HN -0.109 nan 8.280 nan 0.000 0.499 158 G N 0.385 108.985 108.800 -0.335 0.000 2.418 158 G HA2 -0.245 3.711 3.960 -0.007 0.000 0.217 158 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.217 158 G C 1.644 176.334 174.900 -0.350 0.000 1.158 158 G CA 0.933 45.807 45.100 -0.376 0.000 0.771 158 G HN 0.369 nan 8.290 nan 0.000 0.545 159 K N 0.821 121.022 120.400 -0.331 0.000 2.057 159 K HA -0.114 4.201 4.320 -0.007 0.000 0.207 159 K C 3.052 179.226 176.600 -0.709 0.000 1.049 159 K CA 1.516 57.488 56.287 -0.526 0.000 0.931 159 K CB -0.212 32.024 32.500 -0.439 0.000 0.714 159 K HN 0.473 nan 8.250 nan 0.000 0.440 160 S N 1.297 116.796 115.700 -0.336 0.000 2.370 160 S HA -0.152 4.313 4.470 -0.007 0.000 0.226 160 S C 1.868 176.401 174.600 -0.112 0.000 1.033 160 S CA 1.022 59.166 58.200 -0.094 0.000 1.011 160 S CB -0.116 63.096 63.200 0.020 0.000 0.852 160 S HN 0.103 nan 8.310 nan 0.000 0.457 161 K N 0.702 120.967 120.400 -0.225 0.000 2.057 161 K HA 0.050 4.366 4.320 -0.007 0.000 0.207 161 K C 1.805 178.394 176.600 -0.019 0.000 1.049 161 K CA 1.186 57.411 56.287 -0.104 0.000 0.931 161 K CB -0.971 31.356 32.500 -0.289 0.000 0.714 161 K HN 0.561 nan 8.250 nan 0.000 0.440 162 F N 1.343 121.153 119.950 -0.234 0.000 2.102 162 F HA -0.184 4.339 4.527 -0.007 0.000 0.298 162 F C 1.895 177.714 175.800 0.033 0.000 1.105 162 F CA 1.209 59.121 58.000 -0.145 0.000 1.239 162 F CB -0.348 38.532 39.000 -0.199 0.000 0.991 162 F HN -0.151 nan 8.300 nan 0.000 0.474 163 F N 0.760 120.566 119.950 -0.240 0.000 2.161 163 F HA -0.169 4.353 4.527 -0.008 0.000 0.300 163 F C 2.418 178.015 175.800 -0.340 0.000 1.089 163 F CA 0.917 58.711 58.000 -0.345 0.000 1.282 163 F CB -1.550 37.376 39.000 -0.123 0.000 1.010 163 F HN 0.044 nan 8.300 nan 0.000 0.485 164 I N -0.116 120.406 120.570 -0.080 0.000 2.179 164 I HA -0.257 3.908 4.170 -0.007 0.000 0.242 164 I C 2.332 178.223 176.117 -0.377 0.000 1.088 164 I CA 1.311 62.448 61.300 -0.272 0.000 1.357 164 I CB -0.498 37.270 38.000 -0.387 0.000 1.051 164 I HN 0.132 nan 8.210 nan 0.000 0.409 165 E N 0.554 120.588 120.200 -0.276 0.000 2.058 165 E HA -0.240 4.106 4.350 -0.007 0.000 0.194 165 E C 2.129 178.559 176.600 -0.284 0.000 0.997 165 E CA 1.161 57.421 56.400 -0.235 0.000 0.801 165 E CB -0.087 29.536 29.700 -0.129 0.000 0.746 165 E HN 0.415 nan 8.360 nan 0.000 0.450 166 E N 0.463 120.439 120.200 -0.373 0.000 2.058 166 E HA -0.178 4.168 4.350 -0.007 0.000 0.194 166 E C 2.087 178.512 176.600 -0.291 0.000 0.997 166 E CA 1.099 57.280 56.400 -0.366 0.000 0.801 166 E CB -0.265 29.127 29.700 -0.513 0.000 0.746 166 E HN 0.364 nan 8.360 nan 0.000 0.450 167 M N -0.019 119.405 119.600 -0.294 0.000 2.117 167 M HA -0.130 4.345 4.480 -0.007 0.000 0.262 167 M C 2.406 178.515 176.300 -0.318 0.000 1.065 167 M CA 1.253 56.384 55.300 -0.282 0.000 1.114 167 M CB -0.355 32.083 32.600 -0.271 0.000 1.361 167 M HN 0.053 nan 8.290 nan 0.000 0.408 168 I N -0.726 119.635 120.570 -0.348 0.000 2.315 168 I HA -0.266 3.899 4.170 -0.007 0.000 0.248 168 I C 2.640 178.579 176.117 -0.297 0.000 1.117 168 I CA 1.084 62.159 61.300 -0.376 0.000 1.404 168 I CB -0.462 37.319 38.000 -0.365 0.000 1.071 168 I HN 0.266 nan 8.210 nan 0.000 0.419 169 R N 0.801 121.161 120.500 -0.233 0.000 2.091 169 R HA -0.184 4.152 4.340 -0.007 0.000 0.238 169 R C 1.858 178.057 176.300 -0.169 0.000 1.136 169 R CA 1.836 57.833 56.100 -0.172 0.000 0.959 169 R CB -0.278 29.931 30.300 -0.152 0.000 0.856 169 R HN 0.379 nan 8.270 nan 0.000 0.437 170 D N 0.615 120.899 120.400 -0.193 0.000 2.117 170 D HA -0.163 4.472 4.640 -0.007 0.000 0.198 170 D C 1.842 178.026 176.300 -0.194 0.000 0.982 170 D CA 0.713 54.610 54.000 -0.172 0.000 0.828 170 D CB -0.293 40.402 40.800 -0.175 0.000 0.967 170 D HN 0.085 nan 8.370 nan 0.000 0.464 171 L N 0.749 121.800 121.223 -0.287 0.000 2.042 171 L HA -0.170 4.166 4.340 -0.007 0.000 0.210 171 L C 2.179 178.863 176.870 -0.310 0.000 1.076 171 L CA 1.609 56.215 54.840 -0.389 0.000 0.749 171 L CB -0.546 41.100 42.059 -0.689 0.000 0.893 171 L HN 0.048 nan 8.230 nan 0.000 0.432 172 C N -1.044 118.109 119.300 -0.245 0.000 2.440 172 C HA -0.112 4.344 4.460 -0.007 0.000 0.278 172 C C 2.737 177.713 174.990 -0.023 0.000 1.295 172 C CA 0.818 59.792 59.018 -0.073 0.000 1.738 172 C CB -0.719 26.993 27.740 -0.047 0.000 1.987 172 C HN 0.685 nan 8.230 nan 0.000 0.492 173 Q N 1.719 121.482 119.800 -0.061 0.000 2.084 173 Q HA -0.061 4.275 4.340 -0.007 0.000 0.202 173 Q C 2.131 178.117 176.000 -0.024 0.000 0.978 173 Q CA 2.428 58.208 55.803 -0.039 0.000 0.844 173 Q CB -0.461 28.243 28.738 -0.057 0.000 0.898 173 Q HN 0.585 nan 8.270 nan 0.000 0.426 174 A N -0.367 122.429 122.820 -0.039 0.000 1.970 174 A HA -0.017 4.299 4.320 -0.007 0.000 0.216 174 A C 0.497 178.097 177.584 0.028 0.000 1.170 174 A CA 1.173 53.200 52.037 -0.017 0.000 0.645 174 A CB -0.057 18.919 19.000 -0.039 0.000 0.816 174 A HN 0.398 nan 8.150 nan 0.000 0.447 175 D N -0.960 119.483 120.400 0.071 0.000 2.469 175 D HA 0.310 4.945 4.640 -0.007 0.000 0.251 175 D C 0.369 176.774 176.300 0.175 0.000 1.173 175 D CA -0.511 53.581 54.000 0.153 0.000 0.882 175 D CB 0.880 41.848 40.800 0.279 0.000 1.129 175 D HN -0.150 nan 8.370 nan 0.000 0.549 176 K N 1.413 121.877 120.400 0.107 0.000 2.442 176 K HA -0.033 4.283 4.320 -0.007 0.000 0.198 176 K C 1.626 178.286 176.600 0.100 0.000 1.042 176 K CA 0.763 57.105 56.287 0.093 0.000 0.958 176 K CB -0.599 31.934 32.500 0.055 0.000 0.766 176 K HN 0.594 nan 8.250 nan 0.000 0.474 177 T N -3.215 111.397 114.554 0.096 0.000 3.055 177 T HA -0.065 4.281 4.350 -0.007 0.000 0.265 177 T C 0.739 175.447 174.700 0.012 0.000 1.111 177 T CA -0.202 61.913 62.100 0.025 0.000 1.118 177 T CB -0.182 68.662 68.868 -0.040 0.000 0.909 177 T HN 0.079 nan 8.240 nan 0.000 0.501 178 W N 2.676 123.975 121.300 -0.002 0.000 2.170 178 W HA 0.469 5.125 4.660 -0.005 0.000 0.336 178 W C 0.020 176.541 176.519 0.003 0.000 1.283 178 W CA -0.559 56.785 57.345 -0.002 0.000 1.224 178 W CB 0.476 29.924 29.460 -0.020 0.000 1.132 178 W HN 0.061 nan 8.180 nan 0.000 0.571 179 N N 2.130 121.004 118.700 0.289 0.000 2.296 179 N HA 0.665 5.400 4.740 -0.007 0.000 0.294 179 N C -1.177 174.477 175.510 0.239 0.000 1.033 179 N CA -0.508 52.660 53.050 0.197 0.000 0.839 179 N CB 1.585 40.143 38.487 0.117 0.000 1.395 179 N HN 0.360 nan 8.380 nan 0.000 0.479 180 V N 0.206 120.220 119.914 0.167 0.000 2.817 180 V HA 0.529 4.645 4.120 -0.007 0.000 0.303 180 V C -0.742 175.398 176.094 0.077 0.000 1.151 180 V CA -0.767 61.614 62.300 0.135 0.000 0.929 180 V CB 2.189 34.065 31.823 0.088 0.000 1.030 180 V HN 0.268 nan 8.190 nan 0.000 0.427 181 V N 5.954 125.917 119.914 0.082 0.000 2.357 181 V HA 0.550 4.665 4.120 -0.007 0.000 0.284 181 V C -0.044 176.076 176.094 0.043 0.000 1.018 181 V CA -0.622 61.716 62.300 0.063 0.000 0.841 181 V CB 1.172 33.060 31.823 0.107 0.000 0.991 181 V HN 0.714 nan 8.190 nan 0.000 0.437 182 L N 6.469 127.691 121.223 -0.002 0.000 2.257 182 L HA 0.560 4.896 4.340 -0.007 0.000 0.290 182 L C -0.590 176.243 176.870 -0.062 0.000 1.044 182 L CA -0.353 54.497 54.840 0.017 0.000 0.810 182 L CB 0.948 43.028 42.059 0.034 0.000 1.193 182 L HN 0.424 nan 8.230 nan 0.000 0.425 183 L N 4.662 125.796 121.223 -0.149 0.000 2.280 183 L HA 0.464 4.800 4.340 -0.007 0.000 0.287 183 L C 0.157 176.838 176.870 -0.315 0.000 1.023 183 L CA -0.482 54.265 54.840 -0.154 0.000 0.819 183 L CB 1.130 43.120 42.059 -0.115 0.000 1.212 183 L HN 0.560 nan 8.230 nan 0.000 0.420 184 R N 3.305 123.739 120.500 -0.111 0.000 2.296 184 R HA 0.307 4.642 4.340 -0.007 0.000 0.327 184 R C -1.046 175.290 176.300 0.061 0.000 1.137 184 R CA -0.622 55.386 56.100 -0.155 0.000 1.020 184 R CB 0.145 30.387 30.300 -0.097 0.000 1.110 184 R HN 0.327 nan 8.270 nan 0.000 0.499 185 Y N 1.979 122.262 120.300 -0.028 0.000 2.379 185 Y HA 0.088 4.634 4.550 -0.008 0.000 0.337 185 Y C 1.066 176.968 175.900 0.004 0.000 1.238 185 Y CA -0.753 57.396 58.100 0.082 0.000 1.405 185 Y CB 0.091 38.588 38.460 0.062 0.000 1.310 185 Y HN 0.345 nan 8.280 nan 0.000 0.569 186 F N 0.438 120.529 119.950 0.233 0.000 2.593 186 F HA 0.209 4.732 4.527 -0.007 0.000 0.172 186 F C 0.392 176.255 175.800 0.106 0.000 1.020 186 F CA -0.345 57.735 58.000 0.135 0.000 0.945 186 F CB 0.034 39.095 39.000 0.102 0.000 2.122 186 F HN 0.279 nan 8.300 nan 0.000 0.690 187 N N 1.125 119.964 118.700 0.231 0.000 2.707 187 N HA 0.291 5.027 4.740 -0.007 0.000 0.235 187 N C -2.814 172.834 175.510 0.230 0.000 1.028 187 N CA -1.534 51.597 53.050 0.135 0.000 0.906 187 N CB 0.681 39.100 38.487 -0.114 0.000 1.131 187 N HN -0.114 nan 8.380 nan 0.000 0.509 188 P HA 0.104 nan 4.420 nan 0.000 0.268 188 P C -0.103 177.343 177.300 0.243 0.000 1.204 188 P CA 0.078 63.264 63.100 0.143 0.000 0.768 188 P CB 1.103 32.797 31.700 -0.011 0.000 0.842 189 T N 0.826 115.476 114.554 0.161 0.000 2.762 189 T HA 0.666 5.011 4.350 -0.007 0.000 0.301 189 T C -0.404 174.239 174.700 -0.095 0.000 1.299 189 T CA 0.495 62.671 62.100 0.127 0.000 1.005 189 T CB 0.942 69.879 68.868 0.116 0.000 1.377 189 T HN 0.722 nan 8.240 nan 0.000 0.504 190 G N 0.575 109.296 108.800 -0.133 0.000 2.660 190 G HA2 0.455 4.410 3.960 -0.007 0.000 0.215 190 G HA3 0.455 4.410 3.960 -0.007 0.000 0.215 190 G C -0.331 174.454 174.900 -0.192 0.000 1.345 190 G CA -0.160 44.733 45.100 -0.344 0.000 0.877 190 G HN 1.834 nan 8.290 nan 0.000 0.549 191 A N -1.813 120.915 122.820 -0.152 0.000 2.586 191 A HA 0.722 5.037 4.320 -0.007 0.000 0.290 191 A C -0.249 177.523 177.584 0.314 0.000 1.086 191 A CA 0.475 52.567 52.037 0.091 0.000 0.665 191 A CB 0.843 19.874 19.000 0.053 0.000 1.279 191 A HN 1.955 nan 8.150 nan 0.000 0.423 192 H N 0.821 120.138 119.070 0.411 0.000 3.038 192 H HA 0.191 4.743 4.556 -0.007 0.000 0.338 192 H C 1.456 176.899 175.328 0.191 0.000 1.041 192 H CA 0.857 57.070 56.048 0.275 0.000 1.394 192 H CB 1.176 31.005 29.762 0.112 0.000 1.357 192 H HN 0.813 nan 8.280 nan 0.000 0.600 193 A N 3.602 126.137 122.820 -0.475 0.000 2.125 193 A HA -0.187 4.129 4.320 -0.007 0.000 0.219 193 A C 2.431 179.974 177.584 -0.067 0.000 1.156 193 A CA 1.478 53.387 52.037 -0.214 0.000 0.671 193 A CB -0.611 18.259 19.000 -0.217 0.000 0.794 193 A HN 0.807 nan 8.150 nan 0.000 0.459 194 S N -1.618 114.116 115.700 0.056 0.000 2.423 194 S HA 0.236 4.701 4.470 -0.007 0.000 0.231 194 S C 1.712 176.424 174.600 0.185 0.000 1.014 194 S CA 1.360 59.690 58.200 0.217 0.000 0.965 194 S CB -0.648 62.797 63.200 0.407 0.000 0.785 194 S HN 1.918 nan 8.310 nan 0.000 0.495 195 G N -0.363 108.573 108.800 0.227 0.000 2.179 195 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.260 195 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.260 195 G C 0.793 175.898 174.900 0.343 0.000 0.977 195 G CA 0.182 45.431 45.100 0.247 0.000 0.641 195 G HN 0.617 nan 8.290 nan 0.000 0.533 196 C N 0.319 119.794 119.300 0.291 0.000 2.495 196 C HA 0.524 4.980 4.460 -0.007 0.000 0.275 196 C C 1.326 176.523 174.990 0.345 0.000 1.392 196 C CA 0.982 60.177 59.018 0.295 0.000 1.766 196 C CB -1.231 26.616 27.740 0.179 0.000 1.933 196 C HN 0.704 nan 8.230 nan 0.000 0.519 197 I N -2.112 118.506 120.570 0.080 0.000 2.969 197 I HA 0.901 5.067 4.170 -0.007 0.000 0.307 197 I C -0.106 175.406 176.117 -1.009 0.000 1.149 197 I CA -0.347 60.754 61.300 -0.332 0.000 1.008 197 I CB 1.845 39.739 38.000 -0.177 0.000 1.232 197 I HN 0.138 nan 8.210 nan 0.000 0.435 198 G N 2.315 110.096 108.800 -1.699 0.000 2.427 198 G HA2 0.234 4.190 3.960 -0.007 0.000 0.306 198 G HA3 0.234 4.190 3.960 -0.007 0.000 0.306 198 G C -1.987 172.285 174.900 -1.046 0.000 1.280 198 G CA -0.781 43.358 45.100 -1.602 0.000 0.837 198 G HN 0.904 nan 8.290 nan 0.000 0.482 199 E N -0.090 119.562 120.200 -0.914 0.000 2.290 199 E HA 0.382 4.728 4.350 -0.007 0.000 0.277 199 E C -1.134 175.375 176.600 -0.151 0.000 1.035 199 E CA -0.139 55.800 56.400 -0.769 0.000 0.873 199 E CB 0.917 29.929 29.700 -1.146 0.000 1.029 199 E HN 0.331 nan 8.360 nan 0.000 0.419 200 D N 6.153 126.522 120.400 -0.052 0.000 2.517 200 D HA 0.258 4.894 4.640 -0.007 0.000 0.301 200 D C -2.358 173.983 176.300 0.070 0.000 1.202 200 D CA -1.834 52.218 54.000 0.087 0.000 0.910 200 D CB 0.583 41.485 40.800 0.169 0.000 1.021 200 D HN 0.231 nan 8.370 nan 0.000 0.499 201 P HA 0.152 nan 4.420 nan 0.000 0.271 201 P C -0.928 176.392 177.300 0.033 0.000 1.216 201 P CA -0.208 62.907 63.100 0.025 0.000 0.776 201 P CB 0.685 32.389 31.700 0.007 0.000 0.881 202 Q N 1.278 121.106 119.800 0.046 0.000 2.314 202 Q HA 0.583 4.919 4.340 -0.007 0.000 0.259 202 Q C 0.778 176.798 176.000 0.033 0.000 0.951 202 Q CA -0.467 55.363 55.803 0.046 0.000 0.909 202 Q CB 1.206 29.980 28.738 0.060 0.000 1.236 202 Q HN 0.816 nan 8.270 nan 0.000 0.444 203 G N 2.037 110.849 108.800 0.021 0.000 2.568 203 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.222 203 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.222 203 G C -0.508 174.403 174.900 0.019 0.000 1.321 203 G CA -0.895 44.218 45.100 0.022 0.000 0.893 203 G HN 0.629 nan 8.290 nan 0.000 0.569 204 I N 3.222 123.820 120.570 0.046 0.000 2.505 204 I HA 0.241 4.407 4.170 -0.007 0.000 0.287 204 I C -1.502 174.692 176.117 0.128 0.000 1.104 204 I CA -1.324 60.024 61.300 0.080 0.000 1.387 204 I CB 0.822 38.908 38.000 0.142 0.000 1.404 204 I HN 0.258 nan 8.210 nan 0.000 0.528 205 P HA 0.113 nan 4.420 nan 0.000 0.268 205 P C -0.498 176.948 177.300 0.244 0.000 1.204 205 P CA -0.035 63.163 63.100 0.163 0.000 0.768 205 P CB 0.591 32.371 31.700 0.133 0.000 0.842 206 N N 0.684 119.486 118.700 0.170 0.000 2.405 206 N HA -0.050 4.685 4.740 -0.007 0.000 0.175 206 N C 0.535 176.148 175.510 0.173 0.000 1.051 206 N CA 0.172 53.327 53.050 0.175 0.000 0.899 206 N CB -0.223 38.336 38.487 0.121 0.000 1.000 206 N HN 0.516 nan 8.380 nan 0.000 0.451 207 N N 1.068 119.850 118.700 0.138 0.000 2.495 207 N HA 0.046 4.781 4.740 -0.007 0.000 0.280 207 N C 0.786 176.358 175.510 0.103 0.000 1.168 207 N CA -0.516 52.606 53.050 0.121 0.000 0.978 207 N CB 1.379 39.932 38.487 0.111 0.000 1.191 207 N HN -0.085 nan 8.380 nan 0.000 0.497 208 L N 0.808 122.077 121.223 0.078 0.000 1.955 208 L HA -0.116 4.220 4.340 -0.007 0.000 0.213 208 L C 2.131 179.017 176.870 0.027 0.000 1.072 208 L CA 1.830 56.677 54.840 0.012 0.000 0.755 208 L CB -0.618 41.448 42.059 0.012 0.000 0.888 208 L HN 0.526 nan 8.230 nan 0.000 0.432 209 M N -0.222 119.387 119.600 0.014 0.000 2.082 209 M HA -0.131 4.344 4.480 -0.007 0.000 0.258 209 M C 0.021 176.335 176.300 0.023 0.000 1.069 209 M CA 1.962 57.249 55.300 -0.021 0.000 1.102 209 M CB -2.751 29.812 32.600 -0.060 0.000 1.336 209 M HN 0.222 nan 8.290 nan 0.000 0.404 210 P HA -0.159 nan 4.420 nan 0.000 0.218 210 P C 1.660 178.988 177.300 0.045 0.000 1.149 210 P CA 1.313 64.430 63.100 0.029 0.000 0.817 210 P CB -0.382 31.323 31.700 0.009 0.000 0.785 211 Y N 0.449 120.735 120.300 -0.023 0.000 2.163 211 Y HA -0.172 4.374 4.550 -0.007 0.000 0.288 211 Y C 2.297 178.181 175.900 -0.028 0.000 1.136 211 Y CA 1.200 59.286 58.100 -0.023 0.000 1.147 211 Y CB -0.962 37.479 38.460 -0.033 0.000 0.987 211 Y HN -0.304 nan 8.280 nan 0.000 0.509 212 V N -0.105 119.912 119.914 0.172 0.000 2.287 212 V HA -0.349 3.767 4.120 -0.007 0.000 0.248 212 V C 2.526 178.651 176.094 0.051 0.000 1.053 212 V CA 2.278 64.628 62.300 0.083 0.000 1.027 212 V CB -1.262 30.556 31.823 -0.008 0.000 0.646 212 V HN 0.617 nan 8.190 nan 0.000 0.447 213 S N -0.443 115.291 115.700 0.056 0.000 2.399 213 S HA -0.279 4.187 4.470 -0.007 0.000 0.231 213 S C 1.874 176.526 174.600 0.087 0.000 1.022 213 S CA 1.510 59.781 58.200 0.118 0.000 0.983 213 S CB -0.484 62.799 63.200 0.138 0.000 0.803 213 S HN 0.697 nan 8.310 nan 0.000 0.480 214 Q N 0.438 120.223 119.800 -0.025 0.000 2.167 214 Q HA 0.017 4.353 4.340 -0.007 0.000 0.202 214 Q C 2.293 178.245 176.000 -0.080 0.000 0.970 214 Q CA 1.329 57.067 55.803 -0.108 0.000 0.855 214 Q CB -0.338 28.254 28.738 -0.243 0.000 0.911 214 Q HN 0.510 nan 8.270 nan 0.000 0.438 215 V N 0.739 120.627 119.914 -0.044 0.000 2.323 215 V HA -0.239 3.877 4.120 -0.007 0.000 0.244 215 V C 2.264 178.374 176.094 0.027 0.000 1.041 215 V CA 1.787 64.088 62.300 0.002 0.000 1.025 215 V CB -0.887 30.977 31.823 0.069 0.000 0.656 215 V HN 0.373 nan 8.190 nan 0.000 0.451 216 A N -0.183 122.663 122.820 0.043 0.000 1.908 216 A HA -0.235 4.081 4.320 -0.007 0.000 0.218 216 A C 2.128 179.835 177.584 0.204 0.000 1.181 216 A CA 2.165 54.216 52.037 0.023 0.000 0.627 216 A CB -0.612 18.313 19.000 -0.125 0.000 0.818 216 A HN 0.457 nan 8.150 nan 0.000 0.445 217 I N -1.183 119.562 120.570 0.293 0.000 2.830 217 I HA 0.085 4.250 4.170 -0.007 0.000 0.263 217 I C 1.575 177.737 176.117 0.074 0.000 1.230 217 I CA 1.320 62.749 61.300 0.214 0.000 1.480 217 I CB -0.109 37.894 38.000 0.004 0.000 1.095 217 I HN 0.583 nan 8.210 nan 0.000 0.455 218 G N 0.143 108.966 108.800 0.038 0.000 2.163 218 G HA2 -0.327 3.628 3.960 -0.007 0.000 0.213 218 G HA3 -0.327 3.628 3.960 -0.007 0.000 0.213 218 G C 1.330 176.212 174.900 -0.031 0.000 0.991 218 G CA 0.358 45.460 45.100 0.003 0.000 0.653 218 G HN 0.407 nan 8.290 nan 0.000 0.518 219 R N 0.114 120.580 120.500 -0.058 0.000 2.161 219 R HA 0.172 4.507 4.340 -0.007 0.000 0.213 219 R C 0.994 177.237 176.300 -0.095 0.000 1.055 219 R CA 0.698 56.746 56.100 -0.087 0.000 0.996 219 R CB 0.039 30.264 30.300 -0.124 0.000 0.901 219 R HN 0.395 nan 8.270 nan 0.000 0.456 220 R N 0.010 120.451 120.500 -0.098 0.000 2.686 220 R HA 0.118 4.454 4.340 -0.007 0.000 0.286 220 R C 0.221 176.516 176.300 -0.008 0.000 0.969 220 R CA -0.392 55.656 56.100 -0.087 0.000 0.898 220 R CB 1.657 31.813 30.300 -0.241 0.000 1.183 220 R HN 0.235 nan 8.270 nan 0.000 0.456 221 E N 1.188 121.406 120.200 0.030 0.000 2.046 221 E HA 0.062 4.408 4.350 -0.007 0.000 0.190 221 E C 0.178 176.817 176.600 0.066 0.000 0.982 221 E CA 0.624 57.048 56.400 0.040 0.000 0.800 221 E CB 0.205 29.926 29.700 0.034 0.000 0.756 221 E HN 0.499 nan 8.360 nan 0.000 0.449 222 A N 0.660 123.553 122.820 0.121 0.000 2.572 222 A HA 0.519 4.835 4.320 -0.007 0.000 0.295 222 A C -1.394 176.332 177.584 0.236 0.000 1.072 222 A CA -0.895 51.227 52.037 0.141 0.000 0.691 222 A CB 1.437 20.489 19.000 0.086 0.000 1.291 222 A HN 0.208 nan 8.150 nan 0.000 0.404 223 L N 0.930 122.279 121.223 0.209 0.000 2.349 223 L HA 0.427 4.763 4.340 -0.007 0.000 0.275 223 L C -0.297 176.575 176.870 0.003 0.000 1.115 223 L CA 0.155 55.057 54.840 0.104 0.000 0.820 223 L CB 0.388 42.480 42.059 0.056 0.000 1.135 223 L HN 0.663 nan 8.230 nan 0.000 0.445 224 N N 3.607 122.168 118.700 -0.232 0.000 2.439 224 N HA 0.348 5.084 4.740 -0.007 0.000 0.249 224 N C -1.187 174.156 175.510 -0.279 0.000 1.003 224 N CA -0.613 52.363 53.050 -0.124 0.000 0.942 224 N CB 1.466 39.937 38.487 -0.026 0.000 1.115 224 N HN 0.396 nan 8.380 nan 0.000 0.505 225 V N 3.892 123.755 119.914 -0.085 0.000 2.408 225 V HA 0.138 4.254 4.120 -0.007 0.000 0.267 225 V C 0.019 176.149 176.094 0.060 0.000 1.047 225 V CA -0.354 61.854 62.300 -0.153 0.000 0.937 225 V CB -0.145 31.620 31.823 -0.096 0.000 0.999 225 V HN 0.671 nan 8.190 nan 0.000 0.472 226 F N 4.569 124.533 119.950 0.024 0.000 2.678 226 F HA 0.478 5.000 4.527 -0.007 0.000 0.358 226 F C 1.285 177.171 175.800 0.143 0.000 1.256 226 F CA 0.128 58.166 58.000 0.064 0.000 1.278 226 F CB -0.021 39.017 39.000 0.062 0.000 1.681 226 F HN 0.767 nan 8.300 nan 0.000 0.661 227 G N 2.609 111.568 108.800 0.266 0.000 2.777 227 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.686 227 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.686 227 G C -0.387 174.614 174.900 0.169 0.000 1.177 227 G CA -0.515 44.678 45.100 0.156 0.000 0.775 227 G HN 0.720 nan 8.290 nan 0.000 0.613 228 N N -0.074 118.667 118.700 0.069 0.000 2.307 228 N HA 0.160 4.896 4.740 -0.007 0.000 0.248 228 N C 0.398 175.931 175.510 0.039 0.000 1.322 228 N CA 0.624 53.730 53.050 0.093 0.000 0.861 228 N CB 0.694 39.234 38.487 0.088 0.000 1.303 228 N HN 0.645 nan 8.380 nan 0.000 0.498 229 D N -0.843 119.513 120.400 -0.074 0.000 2.501 229 D HA 0.091 4.727 4.640 -0.007 0.000 0.226 229 D C -0.394 175.819 176.300 -0.145 0.000 1.198 229 D CA -0.507 53.431 54.000 -0.105 0.000 0.830 229 D CB -0.571 40.151 40.800 -0.129 0.000 1.014 229 D HN 0.105 nan 8.370 nan 0.000 0.496 230 Y N 0.763 121.086 120.300 0.038 0.000 2.299 230 Y HA 0.235 4.781 4.550 -0.007 0.000 0.335 230 Y C 1.041 176.962 175.900 0.036 0.000 1.287 230 Y CA -0.609 57.514 58.100 0.038 0.000 1.424 230 Y CB 0.599 39.086 38.460 0.044 0.000 1.326 230 Y HN -0.175 nan 8.280 nan 0.000 0.567 231 D N 1.140 121.676 120.400 0.226 0.000 2.688 231 D HA 0.113 4.749 4.640 -0.007 0.000 0.228 231 D C -0.607 175.767 176.300 0.124 0.000 1.116 231 D CA -0.039 54.041 54.000 0.135 0.000 1.023 231 D CB -0.597 40.265 40.800 0.103 0.000 1.100 231 D HN 0.584 nan 8.370 nan 0.000 0.487 232 T N -1.856 112.773 114.554 0.125 0.000 2.887 232 T HA 0.312 4.658 4.350 -0.007 0.000 0.292 232 T C 1.119 175.865 174.700 0.077 0.000 1.087 232 T CA -0.792 61.367 62.100 0.097 0.000 1.009 232 T CB 1.649 70.579 68.868 0.102 0.000 1.203 232 T HN -0.009 nan 8.240 nan 0.000 0.518 233 E N 0.997 121.232 120.200 0.057 0.000 2.065 233 E HA -0.253 4.093 4.350 -0.007 0.000 0.201 233 E C 1.238 177.867 176.600 0.048 0.000 1.016 233 E CA 2.674 59.101 56.400 0.044 0.000 0.818 233 E CB -0.303 29.415 29.700 0.030 0.000 0.749 233 E HN 0.830 nan 8.360 nan 0.000 0.453 234 D N -2.397 118.036 120.400 0.055 0.000 2.369 234 D HA 0.176 4.812 4.640 -0.007 0.000 0.211 234 D C 1.275 177.618 176.300 0.071 0.000 1.077 234 D CA 0.647 54.679 54.000 0.054 0.000 0.842 234 D CB 0.472 41.298 40.800 0.043 0.000 0.947 234 D HN 0.377 nan 8.370 nan 0.000 0.509 235 G N 0.075 108.932 108.800 0.095 0.000 2.217 235 G HA2 -0.268 3.687 3.960 -0.007 0.000 0.246 235 G HA3 -0.268 3.687 3.960 -0.007 0.000 0.246 235 G C 0.548 175.571 174.900 0.205 0.000 0.990 235 G CA 0.516 45.694 45.100 0.129 0.000 0.627 235 G HN 0.851 nan 8.290 nan 0.000 0.522 236 T N -0.603 114.041 114.554 0.150 0.000 2.934 236 T HA 0.662 5.008 4.350 -0.007 0.000 0.283 236 T C 0.997 175.758 174.700 0.102 0.000 1.005 236 T CA 0.440 62.632 62.100 0.154 0.000 1.041 236 T CB 1.792 70.690 68.868 0.050 0.000 1.042 236 T HN 1.555 nan 8.240 nan 0.000 0.505 237 G N 0.434 109.247 108.800 0.023 0.000 2.432 237 G HA2 0.458 4.414 3.960 -0.007 0.000 0.239 237 G HA3 0.458 4.414 3.960 -0.007 0.000 0.239 237 G C -0.599 174.305 174.900 0.006 0.000 1.291 237 G CA -0.533 44.503 45.100 -0.107 0.000 0.863 237 G HN 0.808 nan 8.290 nan 0.000 0.560 238 V N 4.237 124.152 119.914 0.003 0.000 2.459 238 V HA 0.650 4.766 4.120 -0.007 0.000 0.295 238 V C -0.084 176.040 176.094 0.050 0.000 1.029 238 V CA -0.765 61.575 62.300 0.066 0.000 0.874 238 V CB 1.485 33.352 31.823 0.073 0.000 0.985 238 V HN 0.786 nan 8.190 nan 0.000 0.438 239 R N 1.909 122.426 120.500 0.028 0.000 2.774 239 R HA 0.390 4.726 4.340 -0.007 0.000 0.272 239 R C -1.298 174.880 176.300 -0.204 0.000 1.000 239 R CA -0.880 55.126 56.100 -0.157 0.000 0.906 239 R CB 1.919 31.908 30.300 -0.518 0.000 1.227 239 R HN 0.683 nan 8.270 nan 0.000 0.468 240 D N 1.911 122.252 120.400 -0.099 0.000 2.441 240 D HA 0.144 4.779 4.640 -0.007 0.000 0.221 240 D C -0.752 175.518 176.300 -0.050 0.000 1.156 240 D CA -0.188 53.806 54.000 -0.009 0.000 0.896 240 D CB -0.029 40.798 40.800 0.044 0.000 1.028 240 D HN 0.222 nan 8.370 nan 0.000 0.509 241 Y N 2.939 123.372 120.300 0.222 0.000 2.359 241 Y HA 0.302 4.848 4.550 -0.007 0.000 0.334 241 Y C 0.723 176.736 175.900 0.188 0.000 1.058 241 Y CA -0.475 57.744 58.100 0.199 0.000 1.244 241 Y CB 0.954 39.517 38.460 0.171 0.000 1.187 241 Y HN 0.293 nan 8.280 nan 0.000 0.510 242 I N 3.359 124.111 120.570 0.304 0.000 2.498 242 I HA 0.275 4.441 4.170 -0.007 0.000 0.290 242 I C -0.554 175.694 176.117 0.219 0.000 1.032 242 I CA -0.937 60.518 61.300 0.259 0.000 1.073 242 I CB 0.966 39.129 38.000 0.273 0.000 1.251 242 I HN 0.614 nan 8.210 nan 0.000 0.426 243 H N 6.535 125.679 119.070 0.123 0.000 3.107 243 H HA -0.008 4.544 4.556 -0.007 0.000 0.301 243 H C 0.932 176.263 175.328 0.006 0.000 0.981 243 H CA 0.953 57.040 56.048 0.064 0.000 1.443 243 H CB 1.723 31.514 29.762 0.050 0.000 1.479 243 H HN 0.687 nan 8.280 nan 0.000 0.564 244 V N 6.041 125.938 119.914 -0.027 0.000 2.453 244 V HA -0.246 3.869 4.120 -0.007 0.000 0.252 244 V C 2.044 178.122 176.094 -0.026 0.000 1.068 244 V CA 1.937 64.102 62.300 -0.226 0.000 1.070 244 V CB -0.272 31.103 31.823 -0.747 0.000 0.664 244 V HN 0.641 nan 8.190 nan 0.000 0.461 245 V N -0.051 120.057 119.914 0.323 0.000 2.358 245 V HA -0.178 3.938 4.120 -0.007 0.000 0.246 245 V C 2.339 178.531 176.094 0.164 0.000 1.047 245 V CA 2.254 64.670 62.300 0.193 0.000 1.035 245 V CB -0.704 31.170 31.823 0.085 0.000 0.658 245 V HN 0.576 nan 8.190 nan 0.000 0.452 246 D N -0.151 120.364 120.400 0.192 0.000 2.117 246 D HA -0.141 4.495 4.640 -0.007 0.000 0.197 246 D C 2.056 178.651 176.300 0.492 0.000 0.987 246 D CA 1.144 55.327 54.000 0.304 0.000 0.829 246 D CB -0.139 40.809 40.800 0.246 0.000 0.961 246 D HN 0.332 nan 8.370 nan 0.000 0.460 247 L N 0.820 122.226 121.223 0.304 0.000 2.012 247 L HA -0.186 4.150 4.340 -0.007 0.000 0.210 247 L C 2.299 179.279 176.870 0.183 0.000 1.073 247 L CA 1.789 56.720 54.840 0.151 0.000 0.748 247 L CB -0.329 41.693 42.059 -0.062 0.000 0.891 247 L HN -0.045 nan 8.230 nan 0.000 0.431 248 A N -0.540 122.350 122.820 0.118 0.000 1.908 248 A HA -0.275 4.041 4.320 -0.007 0.000 0.218 248 A C 2.289 180.007 177.584 0.223 0.000 1.181 248 A CA 2.134 54.237 52.037 0.110 0.000 0.627 248 A CB -0.528 18.500 19.000 0.047 0.000 0.818 248 A HN 0.474 nan 8.150 nan 0.000 0.445 249 K N -0.784 119.761 120.400 0.243 0.000 2.209 249 K HA -0.073 4.242 4.320 -0.007 0.000 0.204 249 K C 1.969 178.696 176.600 0.212 0.000 1.048 249 K CA 0.854 57.297 56.287 0.260 0.000 0.940 249 K CB -0.395 32.288 32.500 0.305 0.000 0.729 249 K HN 0.487 nan 8.250 nan 0.000 0.451 250 G N 0.324 109.145 108.800 0.036 0.000 2.470 250 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.220 250 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.220 250 G C 0.869 175.538 174.900 -0.385 0.000 1.121 250 G CA 0.858 45.548 45.100 -0.683 0.000 0.766 250 G HN 0.347 nan 8.290 nan 0.000 0.553 251 H N -0.256 118.733 119.070 -0.135 0.000 2.428 251 H HA 0.099 4.651 4.556 -0.008 0.000 0.296 251 H C 2.342 177.617 175.328 -0.089 0.000 1.062 251 H CA 0.687 56.690 56.048 -0.076 0.000 1.350 251 H CB 0.052 29.819 29.762 0.008 0.000 1.403 251 H HN 0.317 nan 8.280 nan 0.000 0.533 252 I N 0.523 121.122 120.570 0.048 0.000 2.315 252 I HA -0.156 4.010 4.170 -0.007 0.000 0.248 252 I C 2.463 178.603 176.117 0.038 0.000 1.117 252 I CA 1.151 62.451 61.300 0.000 0.000 1.404 252 I CB -0.690 37.361 38.000 0.085 0.000 1.071 252 I HN 0.270 nan 8.210 nan 0.000 0.419 253 A N 0.302 123.143 122.820 0.035 0.000 1.933 253 A HA -0.102 4.213 4.320 -0.007 0.000 0.218 253 A C 2.535 180.112 177.584 -0.012 0.000 1.175 253 A CA 1.747 53.803 52.037 0.032 0.000 0.628 253 A CB -1.035 17.983 19.000 0.030 0.000 0.814 253 A HN 0.383 nan 8.150 nan 0.000 0.444 254 A N -0.123 122.658 122.820 -0.066 0.000 1.902 254 A HA -0.070 4.245 4.320 -0.007 0.000 0.217 254 A C 2.158 179.751 177.584 0.016 0.000 1.181 254 A CA 1.520 53.535 52.037 -0.036 0.000 0.623 254 A CB -0.619 18.324 19.000 -0.094 0.000 0.818 254 A HN 0.480 nan 8.150 nan 0.000 0.443 255 L N -1.230 119.992 121.223 -0.001 0.000 2.083 255 L HA -0.195 4.141 4.340 -0.007 0.000 0.209 255 L C 2.877 179.805 176.870 0.097 0.000 1.083 255 L CA 1.453 56.308 54.840 0.025 0.000 0.752 255 L CB -0.477 41.534 42.059 -0.080 0.000 0.899 255 L HN 0.367 nan 8.230 nan 0.000 0.433 256 R N -0.070 120.496 120.500 0.110 0.000 2.096 256 R HA -0.185 4.151 4.340 -0.007 0.000 0.235 256 R C 2.316 178.672 176.300 0.092 0.000 1.127 256 R CA 1.111 57.283 56.100 0.121 0.000 0.968 256 R CB -0.179 30.191 30.300 0.116 0.000 0.861 256 R HN 0.062 nan 8.270 nan 0.000 0.440 257 K N 1.280 121.727 120.400 0.079 0.000 2.097 257 K HA -0.085 4.231 4.320 -0.007 0.000 0.206 257 K C 1.853 178.511 176.600 0.098 0.000 1.049 257 K CA 1.269 57.610 56.287 0.089 0.000 0.933 257 K CB -0.344 32.220 32.500 0.106 0.000 0.717 257 K HN 0.100 nan 8.250 nan 0.000 0.442 258 L N 0.548 121.828 121.223 0.094 0.000 2.079 258 L HA -0.185 4.151 4.340 -0.007 0.000 0.210 258 L C 2.173 179.092 176.870 0.082 0.000 1.081 258 L CA 1.267 56.162 54.840 0.091 0.000 0.752 258 L CB -0.410 41.702 42.059 0.088 0.000 0.896 258 L HN 0.104 nan 8.230 nan 0.000 0.433 259 K N 0.435 120.887 120.400 0.086 0.000 2.360 259 K HA -0.155 4.160 4.320 -0.007 0.000 0.201 259 K C 1.459 178.098 176.600 0.065 0.000 1.046 259 K CA 1.028 57.361 56.287 0.077 0.000 0.945 259 K CB -0.127 32.424 32.500 0.086 0.000 0.750 259 K HN 0.512 nan 8.250 nan 0.000 0.464 260 E N 0.799 121.041 120.200 0.069 0.000 2.489 260 E HA -0.029 4.316 4.350 -0.007 0.000 0.193 260 E C -0.434 176.202 176.600 0.060 0.000 1.057 260 E CA -0.150 56.288 56.400 0.063 0.000 0.866 260 E CB 0.232 29.973 29.700 0.069 0.000 0.916 260 E HN 0.076 nan 8.360 nan 0.000 0.500 261 Q N -0.759 119.078 119.800 0.061 0.000 2.460 261 Q HA -0.210 4.125 4.340 -0.007 0.000 0.311 261 Q C 0.970 177.010 176.000 0.066 0.000 1.396 261 Q CA 0.943 56.780 55.803 0.057 0.000 0.838 261 Q CB -2.971 25.794 28.738 0.045 0.000 1.140 261 Q HN 0.635 nan 8.270 nan 0.000 0.415 262 C N -2.884 116.464 119.300 0.080 0.000 2.522 262 C HA 0.450 4.906 4.460 -0.007 0.000 0.271 262 C C 1.623 176.660 174.990 0.079 0.000 1.425 262 C CA 0.417 59.486 59.018 0.086 0.000 1.751 262 C CB -1.049 26.758 27.740 0.111 0.000 1.775 262 C HN 1.101 nan 8.230 nan 0.000 0.557 263 G N -0.272 108.579 108.800 0.084 0.000 2.539 263 G HA2 -0.292 3.664 3.960 -0.007 0.000 0.256 263 G HA3 -0.292 3.664 3.960 -0.007 0.000 0.256 263 G C -0.119 174.825 174.900 0.073 0.000 1.233 263 G CA 0.057 45.206 45.100 0.083 0.000 0.936 263 G HN 1.282 nan 8.290 nan 0.000 0.571 264 C N 2.761 122.083 119.300 0.036 0.000 2.394 264 C HA 0.816 5.272 4.460 -0.007 0.000 0.362 264 C C 0.336 175.301 174.990 -0.041 0.000 1.268 264 C CA -0.555 58.461 59.018 -0.004 0.000 1.828 264 C CB -0.648 27.068 27.740 -0.039 0.000 2.442 264 C HN 0.708 nan 8.230 nan 0.000 0.549 265 R N 5.706 126.157 120.500 -0.082 0.000 2.686 265 R HA 0.665 5.000 4.340 -0.007 0.000 0.283 265 R C -1.253 174.800 176.300 -0.412 0.000 0.978 265 R CA -0.591 55.363 56.100 -0.243 0.000 0.897 265 R CB 1.595 31.798 30.300 -0.161 0.000 1.192 265 R HN 0.735 nan 8.270 nan 0.000 0.457 266 I N 2.859 123.055 120.570 -0.625 0.000 2.466 266 I HA 0.436 4.601 4.170 -0.007 0.000 0.289 266 I C -1.118 174.612 176.117 -0.645 0.000 1.026 266 I CA -0.825 60.196 61.300 -0.466 0.000 1.078 266 I CB 1.579 39.457 38.000 -0.204 0.000 1.249 266 I HN 0.450 nan 8.210 nan 0.000 0.429 267 Y N 3.682 124.004 120.300 0.037 0.000 2.492 267 Y HA 0.391 4.936 4.550 -0.008 0.000 0.346 267 Y C 0.017 175.975 175.900 0.097 0.000 0.997 267 Y CA -1.173 56.966 58.100 0.064 0.000 1.025 267 Y CB 1.555 40.026 38.460 0.017 0.000 1.263 267 Y HN 0.440 nan 8.280 nan 0.000 0.454 268 N N 2.573 121.488 118.700 0.358 0.000 2.530 268 N HA 0.363 5.099 4.740 -0.007 0.000 0.273 268 N C -1.126 174.580 175.510 0.326 0.000 1.173 268 N CA -0.117 53.184 53.050 0.419 0.000 0.967 268 N CB 1.028 39.773 38.487 0.430 0.000 1.109 268 N HN 0.573 nan 8.380 nan 0.000 0.453 269 L N 1.661 123.110 121.223 0.377 0.000 2.366 269 L HA 0.578 4.914 4.340 -0.007 0.000 0.266 269 L C 0.600 177.734 176.870 0.440 0.000 1.010 269 L CA -0.541 54.439 54.840 0.234 0.000 0.879 269 L CB 1.127 43.183 42.059 -0.006 0.000 1.228 269 L HN 0.543 nan 8.230 nan 0.000 0.439 270 G N -0.129 108.885 108.800 0.357 0.000 2.687 270 G HA2 0.404 4.359 3.960 -0.007 0.000 0.291 270 G HA3 0.404 4.359 3.960 -0.007 0.000 0.291 270 G C 0.375 175.344 174.900 0.115 0.000 1.420 270 G CA 0.279 45.452 45.100 0.120 0.000 0.796 270 G HN 0.356 nan 8.290 nan 0.000 0.485 271 T N -3.786 110.783 114.554 0.025 0.000 3.037 271 T HA 0.387 4.732 4.350 -0.007 0.000 0.252 271 T C 1.857 176.526 174.700 -0.053 0.000 1.073 271 T CA 1.242 63.342 62.100 0.000 0.000 1.091 271 T CB 0.239 69.132 68.868 0.041 0.000 0.935 271 T HN 2.449 nan 8.240 nan 0.000 0.488 272 G N 0.737 109.482 108.800 -0.092 0.000 2.175 272 G HA2 -0.196 3.760 3.960 -0.007 0.000 0.244 272 G HA3 -0.196 3.760 3.960 -0.007 0.000 0.244 272 G C 0.161 174.988 174.900 -0.121 0.000 0.982 272 G CA 0.185 45.243 45.100 -0.070 0.000 0.641 272 G HN 0.772 nan 8.290 nan 0.000 0.527 273 T N 0.842 115.292 114.554 -0.173 0.000 2.792 273 T HA 0.631 4.976 4.350 -0.007 0.000 0.280 273 T C 0.466 174.915 174.700 -0.419 0.000 0.990 273 T CA 0.256 62.144 62.100 -0.354 0.000 0.960 273 T CB 1.823 70.505 68.868 -0.310 0.000 0.939 273 T HN 1.030 nan 8.240 nan 0.000 0.439 274 G N 2.017 110.443 108.800 -0.624 0.000 2.348 274 G HA2 0.599 4.555 3.960 -0.007 0.000 0.312 274 G HA3 0.599 4.555 3.960 -0.007 0.000 0.312 274 G C -1.564 173.037 174.900 -0.499 0.000 1.126 274 G CA -0.318 44.527 45.100 -0.424 0.000 0.865 274 G HN 0.572 nan 8.290 nan 0.000 0.474 275 Y N 0.602 120.952 120.300 0.083 0.000 2.462 275 Y HA 0.503 5.049 4.550 -0.007 0.000 0.346 275 Y C 0.808 176.801 175.900 0.154 0.000 0.976 275 Y CA -0.928 57.242 58.100 0.117 0.000 1.044 275 Y CB 2.331 40.890 38.460 0.165 0.000 1.230 275 Y HN 0.725 nan 8.280 nan 0.000 0.455 276 S N 0.114 115.959 115.700 0.241 0.000 2.655 276 S HA 0.287 4.752 4.470 -0.007 0.000 0.265 276 S C 0.920 175.585 174.600 0.109 0.000 1.240 276 S CA -0.562 57.726 58.200 0.147 0.000 0.986 276 S CB 0.918 64.165 63.200 0.078 0.000 0.985 276 S HN 0.445 nan 8.310 nan 0.000 0.562 277 V N 1.314 121.251 119.914 0.039 0.000 2.255 277 V HA -0.188 3.927 4.120 -0.007 0.000 0.247 277 V C 2.441 178.450 176.094 -0.141 0.000 1.051 277 V CA 2.106 64.370 62.300 -0.059 0.000 1.018 277 V CB -1.254 30.505 31.823 -0.106 0.000 0.641 277 V HN 0.790 nan 8.190 nan 0.000 0.445 278 L N -0.624 120.512 121.223 -0.144 0.000 2.083 278 L HA -0.241 4.095 4.340 -0.007 0.000 0.209 278 L C 2.654 179.462 176.870 -0.104 0.000 1.083 278 L CA 1.608 56.343 54.840 -0.176 0.000 0.752 278 L CB -0.741 41.240 42.059 -0.129 0.000 0.899 278 L HN 0.404 nan 8.230 nan 0.000 0.433 279 Q N -0.761 119.013 119.800 -0.043 0.000 2.119 279 Q HA -0.168 4.167 4.340 -0.007 0.000 0.201 279 Q C 2.361 178.282 176.000 -0.132 0.000 0.972 279 Q CA 1.187 56.970 55.803 -0.033 0.000 0.847 279 Q CB -0.045 28.754 28.738 0.102 0.000 0.903 279 Q HN 0.423 nan 8.270 nan 0.000 0.433 280 M N -0.141 119.365 119.600 -0.156 0.000 2.132 280 M HA -0.120 4.356 4.480 -0.007 0.000 0.263 280 M C 2.285 178.456 176.300 -0.216 0.000 1.065 280 M CA 1.065 56.210 55.300 -0.259 0.000 1.122 280 M CB -0.897 31.492 32.600 -0.351 0.000 1.365 280 M HN 0.071 nan 8.290 nan 0.000 0.411 281 V N 0.522 120.326 119.914 -0.183 0.000 2.287 281 V HA -0.307 3.808 4.120 -0.007 0.000 0.248 281 V C 2.545 178.563 176.094 -0.127 0.000 1.053 281 V CA 2.195 64.405 62.300 -0.150 0.000 1.027 281 V CB -0.908 30.819 31.823 -0.160 0.000 0.646 281 V HN 0.562 nan 8.190 nan 0.000 0.447 282 Q N -0.092 119.637 119.800 -0.117 0.000 2.084 282 Q HA -0.215 4.120 4.340 -0.007 0.000 0.202 282 Q C 2.208 178.129 176.000 -0.132 0.000 0.978 282 Q CA 2.042 57.785 55.803 -0.101 0.000 0.844 282 Q CB -0.301 28.393 28.738 -0.074 0.000 0.898 282 Q HN 0.627 nan 8.270 nan 0.000 0.426 283 A N 0.424 123.143 122.820 -0.168 0.000 1.972 283 A HA -0.147 4.169 4.320 -0.007 0.000 0.219 283 A C 1.998 179.471 177.584 -0.184 0.000 1.169 283 A CA 1.310 53.235 52.037 -0.187 0.000 0.635 283 A CB -0.352 18.495 19.000 -0.254 0.000 0.810 283 A HN 0.416 nan 8.150 nan 0.000 0.446 284 M N -0.515 118.971 119.600 -0.190 0.000 2.254 284 M HA -0.049 4.427 4.480 -0.007 0.000 0.265 284 M C 1.832 177.966 176.300 -0.276 0.000 1.066 284 M CA 1.123 56.295 55.300 -0.212 0.000 1.123 284 M CB -1.209 31.286 32.600 -0.175 0.000 1.388 284 M HN 0.533 nan 8.290 nan 0.000 0.425 285 E N 0.119 120.191 120.200 -0.214 0.000 2.047 285 E HA -0.216 4.130 4.350 -0.007 0.000 0.191 285 E C 2.048 178.512 176.600 -0.226 0.000 0.987 285 E CA 1.106 57.379 56.400 -0.213 0.000 0.799 285 E CB -0.102 29.518 29.700 -0.133 0.000 0.752 285 E HN 0.425 nan 8.360 nan 0.000 0.449 286 K N 0.810 121.102 120.400 -0.181 0.000 2.057 286 K HA -0.152 4.164 4.320 -0.007 0.000 0.207 286 K C 2.100 178.587 176.600 -0.188 0.000 1.049 286 K CA 1.274 57.467 56.287 -0.156 0.000 0.931 286 K CB -0.090 32.338 32.500 -0.120 0.000 0.714 286 K HN 0.070 nan 8.250 nan 0.000 0.440 287 A N 0.839 123.522 122.820 -0.228 0.000 1.897 287 A HA -0.123 4.193 4.320 -0.007 0.000 0.215 287 A C 2.105 179.411 177.584 -0.464 0.000 1.181 287 A CA 1.974 53.872 52.037 -0.231 0.000 0.620 287 A CB -0.594 18.313 19.000 -0.154 0.000 0.821 287 A HN 0.567 nan 8.150 nan 0.000 0.443 288 S N -1.853 113.357 115.700 -0.816 0.000 2.446 288 S HA 0.328 4.793 4.470 -0.007 0.000 0.225 288 S C 1.546 175.736 174.600 -0.683 0.000 1.016 288 S CA 1.183 58.481 58.200 -1.504 0.000 0.943 288 S CB -0.467 61.552 63.200 -1.968 0.000 0.786 288 S HN 1.947 nan 8.310 nan 0.000 0.508 289 G N 1.302 109.864 108.800 -0.397 0.000 2.160 289 G HA2 -0.204 3.751 3.960 -0.007 0.000 0.251 289 G HA3 -0.204 3.751 3.960 -0.007 0.000 0.251 289 G C -0.162 174.629 174.900 -0.182 0.000 1.008 289 G CA 0.414 45.390 45.100 -0.206 0.000 0.724 289 G HN 0.558 nan 8.290 nan 0.000 0.514 290 K N -0.450 119.797 120.400 -0.255 0.000 2.375 290 K HA 0.552 4.867 4.320 -0.007 0.000 0.249 290 K C -0.161 176.347 176.600 -0.153 0.000 0.942 290 K CA -1.176 55.002 56.287 -0.182 0.000 0.806 290 K CB 1.946 34.327 32.500 -0.198 0.000 1.227 290 K HN 0.075 nan 8.250 nan 0.000 0.430 291 K N 1.476 121.820 120.400 -0.093 0.000 2.322 291 K HA 0.302 4.618 4.320 -0.007 0.000 0.283 291 K C -0.283 176.285 176.600 -0.053 0.000 1.042 291 K CA 0.056 56.303 56.287 -0.066 0.000 0.958 291 K CB 0.300 32.774 32.500 -0.044 0.000 0.984 291 K HN 0.441 nan 8.250 nan 0.000 0.473 292 I N 7.332 127.884 120.570 -0.030 0.000 2.388 292 I HA 0.246 4.412 4.170 -0.007 0.000 0.281 292 I C -2.004 174.160 176.117 0.078 0.000 1.046 292 I CA -2.273 59.032 61.300 0.008 0.000 1.187 292 I CB 1.149 39.140 38.000 -0.015 0.000 1.351 292 I HN 0.458 nan 8.210 nan 0.000 0.472 293 P HA 0.199 nan 4.420 nan 0.000 0.272 293 P C -1.286 176.098 177.300 0.139 0.000 1.240 293 P CA 0.129 63.249 63.100 0.032 0.000 0.791 293 P CB 0.432 32.125 31.700 -0.012 0.000 0.978 294 Y N -2.099 118.196 120.300 -0.007 0.000 2.677 294 Y HA 0.632 5.177 4.550 -0.007 0.000 0.334 294 Y C -1.508 174.387 175.900 -0.009 0.000 1.196 294 Y CA -1.312 56.781 58.100 -0.013 0.000 1.059 294 Y CB 1.474 39.912 38.460 -0.035 0.000 1.315 294 Y HN 0.447 nan 8.280 nan 0.000 0.455 295 K N 2.006 122.507 120.400 0.168 0.000 2.468 295 K HA 0.748 5.064 4.320 -0.007 0.000 0.252 295 K C -2.064 174.665 176.600 0.215 0.000 0.932 295 K CA -0.923 55.416 56.287 0.087 0.000 0.794 295 K CB 2.587 35.106 32.500 0.031 0.000 1.241 295 K HN 0.642 nan 8.250 nan 0.000 0.428 296 V N 3.952 123.979 119.914 0.189 0.000 2.488 296 V HA 0.233 4.349 4.120 -0.007 0.000 0.277 296 V C 0.511 176.680 176.094 0.125 0.000 1.046 296 V CA -0.404 62.000 62.300 0.174 0.000 0.986 296 V CB 0.669 32.591 31.823 0.164 0.000 0.989 296 V HN 0.678 nan 8.190 nan 0.000 0.475 297 V N 2.384 122.387 119.914 0.149 0.000 3.184 297 V HA 1.000 5.115 4.120 -0.007 0.000 0.308 297 V C 0.391 176.558 176.094 0.123 0.000 1.243 297 V CA -0.860 61.519 62.300 0.131 0.000 1.058 297 V CB 1.461 33.382 31.823 0.164 0.000 1.183 297 V HN 0.964 nan 8.190 nan 0.000 0.471 298 A N 0.328 123.193 122.820 0.075 0.000 2.466 298 A HA 0.451 4.766 4.320 -0.007 0.000 0.238 298 A C 0.630 178.242 177.584 0.047 0.000 1.074 298 A CA -0.190 51.867 52.037 0.033 0.000 0.774 298 A CB -0.270 18.726 19.000 -0.006 0.000 1.015 298 A HN 0.858 nan 8.150 nan 0.000 0.498 299 R N -0.225 120.290 120.500 0.025 0.000 2.734 299 R HA 0.136 4.472 4.340 -0.007 0.000 0.266 299 R C 0.512 176.805 176.300 -0.012 0.000 1.044 299 R CA 0.142 56.285 56.100 0.071 0.000 1.128 299 R CB 0.342 30.652 30.300 0.017 0.000 1.010 299 R HN 0.746 nan 8.270 nan 0.000 0.461 300 R N 2.001 122.501 120.500 -0.001 0.000 2.297 300 R HA 0.009 4.344 4.340 -0.007 0.000 0.308 300 R C -0.408 175.867 176.300 -0.042 0.000 1.029 300 R CA -0.377 55.618 56.100 -0.175 0.000 0.929 300 R CB 0.825 30.965 30.300 -0.267 0.000 1.046 300 R HN 0.650 nan 8.270 nan 0.000 0.461 301 E N 3.501 123.659 120.200 -0.071 0.000 2.652 301 E HA -0.073 4.272 4.350 -0.007 0.000 0.255 301 E C 0.355 176.949 176.600 -0.009 0.000 0.952 301 E CA 1.102 57.485 56.400 -0.028 0.000 0.947 301 E CB 0.182 29.857 29.700 -0.041 0.000 0.912 301 E HN 0.904 nan 8.360 nan 0.000 0.489 302 G N 3.795 112.605 108.800 0.017 0.000 2.162 302 G HA2 -0.261 3.695 3.960 -0.007 0.000 0.260 302 G HA3 -0.261 3.695 3.960 -0.007 0.000 0.260 302 G C -0.095 174.819 174.900 0.023 0.000 0.976 302 G CA 0.200 45.309 45.100 0.016 0.000 0.655 302 G HN 0.708 nan 8.290 nan 0.000 0.533 303 D N 0.464 120.896 120.400 0.053 0.000 2.424 303 D HA 0.426 5.061 4.640 -0.007 0.000 0.244 303 D C 1.142 177.425 176.300 -0.027 0.000 1.134 303 D CA 0.590 54.606 54.000 0.026 0.000 0.881 303 D CB 1.523 42.379 40.800 0.092 0.000 1.191 303 D HN 0.825 nan 8.370 nan 0.000 0.445 304 V N 1.036 120.887 119.914 -0.105 0.000 2.863 304 V HA 0.631 4.747 4.120 -0.007 0.000 0.307 304 V C 1.106 177.005 176.094 -0.324 0.000 1.061 304 V CA 0.053 62.276 62.300 -0.130 0.000 1.024 304 V CB 1.367 33.138 31.823 -0.087 0.000 1.049 304 V HN 0.555 nan 8.190 nan 0.000 0.471 305 A N 3.231 125.904 122.820 -0.247 0.000 1.841 305 A HA 0.594 4.910 4.320 -0.007 0.000 0.214 305 A C 1.316 178.786 177.584 -0.190 0.000 1.195 305 A CA 1.423 53.272 52.037 -0.314 0.000 0.611 305 A CB -0.625 18.383 19.000 0.012 0.000 0.835 305 A HN 2.161 nan 8.150 nan 0.000 0.443 306 A N -2.460 120.313 122.820 -0.078 0.000 2.486 306 A HA 0.558 4.874 4.320 -0.007 0.000 0.300 306 A C -0.922 176.640 177.584 -0.036 0.000 1.048 306 A CA 0.125 52.159 52.037 -0.006 0.000 0.696 306 A CB 1.079 20.132 19.000 0.089 0.000 1.278 306 A HN 1.250 nan 8.150 nan 0.000 0.405 307 C N 2.478 121.792 119.300 0.023 0.000 2.701 307 C HA 0.915 5.371 4.460 -0.007 0.000 0.336 307 C C -1.937 173.139 174.990 0.143 0.000 1.123 307 C CA -0.639 58.365 59.018 -0.024 0.000 1.326 307 C CB 0.287 28.015 27.740 -0.020 0.000 1.833 307 C HN 1.502 nan 8.230 nan 0.000 0.473 308 Y N 2.884 123.218 120.300 0.056 0.000 2.592 308 Y HA 0.788 5.334 4.550 -0.007 0.000 0.334 308 Y C -0.412 175.354 175.900 -0.223 0.000 1.136 308 Y CA -0.441 57.623 58.100 -0.060 0.000 1.042 308 Y CB 0.447 38.831 38.460 -0.126 0.000 1.325 308 Y HN 0.966 nan 8.280 nan 0.000 0.457 309 A N 1.981 124.471 122.820 -0.549 0.000 2.271 309 A HA 0.491 4.807 4.320 -0.007 0.000 0.288 309 A C -0.602 176.852 177.584 -0.217 0.000 1.094 309 A CA -0.698 50.931 52.037 -0.679 0.000 0.828 309 A CB 0.525 18.757 19.000 -1.281 0.000 1.091 309 A HN 0.753 nan 8.150 nan 0.000 0.493 310 N N 1.063 119.687 118.700 -0.127 0.000 2.546 310 N HA 0.312 5.047 4.740 -0.007 0.000 0.238 310 N C -2.323 173.198 175.510 0.018 0.000 0.984 310 N CA -1.973 51.069 53.050 -0.013 0.000 0.935 310 N CB 1.524 40.031 38.487 0.034 0.000 1.122 310 N HN 0.254 nan 8.380 nan 0.000 0.510 311 P HA 0.051 nan 4.420 nan 0.000 0.255 311 P C 0.944 178.312 177.300 0.113 0.000 1.248 311 P CA 0.204 63.356 63.100 0.087 0.000 0.807 311 P CB 0.155 31.885 31.700 0.050 0.000 1.150 312 S N 0.261 116.014 115.700 0.088 0.000 2.368 312 S HA -0.178 4.287 4.470 -0.007 0.000 0.225 312 S C 1.896 176.564 174.600 0.113 0.000 1.030 312 S CA 0.883 59.133 58.200 0.084 0.000 0.999 312 S CB -1.606 61.633 63.200 0.064 0.000 0.844 312 S HN 0.050 nan 8.310 nan 0.000 0.459 313 L N 2.269 123.588 121.223 0.161 0.000 2.012 313 L HA 0.050 4.386 4.340 -0.007 0.000 0.210 313 L C 2.774 179.747 176.870 0.171 0.000 1.073 313 L CA 1.845 56.814 54.840 0.214 0.000 0.748 313 L CB -1.250 40.991 42.059 0.304 0.000 0.891 313 L HN 0.378 nan 8.230 nan 0.000 0.431 314 A N -1.341 121.585 122.820 0.177 0.000 1.902 314 A HA -0.291 4.024 4.320 -0.007 0.000 0.217 314 A C 2.315 179.949 177.584 0.083 0.000 1.181 314 A CA 1.848 53.910 52.037 0.042 0.000 0.623 314 A CB -0.716 18.443 19.000 0.264 0.000 0.818 314 A HN 0.650 nan 8.150 nan 0.000 0.443 315 Q N -0.501 119.375 119.800 0.126 0.000 2.084 315 Q HA -0.242 4.094 4.340 -0.007 0.000 0.202 315 Q C 1.928 177.950 176.000 0.037 0.000 0.978 315 Q CA 1.981 57.825 55.803 0.068 0.000 0.844 315 Q CB -0.091 28.660 28.738 0.023 0.000 0.898 315 Q HN 0.806 nan 8.270 nan 0.000 0.426 316 E N 0.012 120.237 120.200 0.041 0.000 2.016 316 E HA -0.159 4.186 4.350 -0.007 0.000 0.190 316 E C 1.952 178.565 176.600 0.023 0.000 0.985 316 E CA 1.414 57.837 56.400 0.038 0.000 0.802 316 E CB 0.094 29.830 29.700 0.061 0.000 0.762 316 E HN 0.381 nan 8.360 nan 0.000 0.448 317 E N 0.015 120.215 120.200 0.000 0.000 2.140 317 E HA -0.068 4.277 4.350 -0.007 0.000 0.191 317 E C 1.882 178.392 176.600 -0.150 0.000 0.973 317 E CA 0.283 56.669 56.400 -0.022 0.000 0.829 317 E CB 0.159 29.935 29.700 0.127 0.000 0.781 317 E HN 0.061 nan 8.360 nan 0.000 0.466 318 L N -0.043 120.987 121.223 -0.321 0.000 2.270 318 L HA 0.133 4.468 4.340 -0.007 0.000 0.210 318 L C 1.260 178.108 176.870 -0.038 0.000 1.104 318 L CA 1.544 56.212 54.840 -0.287 0.000 0.804 318 L CB -0.266 41.536 42.059 -0.428 0.000 0.937 318 L HN 0.283 nan 8.230 nan 0.000 0.450 319 G N -1.538 107.272 108.800 0.017 0.000 2.182 319 G HA2 -0.322 3.634 3.960 -0.007 0.000 0.248 319 G HA3 -0.322 3.634 3.960 -0.007 0.000 0.248 319 G C -0.266 174.717 174.900 0.138 0.000 1.042 319 G CA 0.410 45.546 45.100 0.060 0.000 0.775 319 G HN 0.384 nan 8.290 nan 0.000 0.501 320 W N -0.087 121.171 121.300 -0.069 0.000 2.936 320 W HA 0.723 5.379 4.660 -0.007 0.000 0.338 320 W C -0.469 176.030 176.519 -0.033 0.000 1.121 320 W CA -0.386 56.931 57.345 -0.046 0.000 1.209 320 W CB 2.074 31.500 29.460 -0.057 0.000 1.420 320 W HN 0.463 nan 8.180 nan 0.000 0.516 321 T N 3.212 117.155 114.554 -1.020 0.000 2.923 321 T HA 0.620 4.966 4.350 -0.007 0.000 0.311 321 T C -1.187 172.645 174.700 -1.447 0.000 1.183 321 T CA -0.432 60.992 62.100 -1.127 0.000 1.020 321 T CB 1.030 69.611 68.868 -0.478 0.000 1.165 321 T HN 0.822 nan 8.240 nan 0.000 0.482 322 A N 2.503 124.628 122.820 -1.158 0.000 2.437 322 A HA 0.623 4.938 4.320 -0.007 0.000 0.303 322 A C 1.432 178.826 177.584 -0.316 0.000 1.324 322 A CA 0.235 51.913 52.037 -0.599 0.000 0.983 322 A CB -0.425 18.427 19.000 -0.247 0.000 1.142 322 A HN 1.108 nan 8.150 nan 0.000 0.541 323 A N 3.365 126.024 122.820 -0.267 0.000 2.067 323 A HA 0.257 4.573 4.320 -0.007 0.000 0.217 323 A C 0.796 178.316 177.584 -0.108 0.000 1.156 323 A CA 0.574 52.507 52.037 -0.173 0.000 0.683 323 A CB -0.239 18.663 19.000 -0.164 0.000 0.808 323 A HN 0.713 nan 8.150 nan 0.000 0.455 324 L N 0.008 121.180 121.223 -0.085 0.000 2.289 324 L HA 0.566 4.902 4.340 -0.007 0.000 0.285 324 L C 0.904 177.803 176.870 0.048 0.000 1.049 324 L CA -0.634 54.181 54.840 -0.042 0.000 0.804 324 L CB 1.302 43.269 42.059 -0.153 0.000 1.195 324 L HN 0.222 nan 8.230 nan 0.000 0.428 325 G N 1.111 109.939 108.800 0.047 0.000 2.537 325 G HA2 0.311 4.266 3.960 -0.007 0.000 0.297 325 G HA3 0.311 4.266 3.960 -0.007 0.000 0.297 325 G C 0.593 175.540 174.900 0.078 0.000 1.310 325 G CA -0.660 44.483 45.100 0.070 0.000 1.027 325 G HN 0.572 nan 8.290 nan 0.000 0.505 326 L N -0.459 120.788 121.223 0.040 0.000 2.013 326 L HA -0.110 4.225 4.340 -0.007 0.000 0.212 326 L C 2.144 178.965 176.870 -0.083 0.000 1.073 326 L CA 2.443 57.230 54.840 -0.089 0.000 0.753 326 L CB -0.495 41.350 42.059 -0.357 0.000 0.890 326 L HN 0.483 nan 8.230 nan 0.000 0.432 327 D N -0.953 119.413 120.400 -0.055 0.000 2.144 327 D HA -0.141 4.495 4.640 -0.007 0.000 0.199 327 D C 2.308 178.613 176.300 0.008 0.000 0.984 327 D CA 0.663 54.639 54.000 -0.041 0.000 0.834 327 D CB -0.154 40.625 40.800 -0.035 0.000 0.955 327 D HN 0.216 nan 8.370 nan 0.000 0.465 328 R N 0.186 120.713 120.500 0.045 0.000 2.073 328 R HA -0.006 4.330 4.340 -0.007 0.000 0.234 328 R C 2.360 178.766 176.300 0.177 0.000 1.134 328 R CA 0.702 56.864 56.100 0.103 0.000 0.952 328 R CB -0.666 29.691 30.300 0.095 0.000 0.850 328 R HN 0.323 nan 8.270 nan 0.000 0.433 329 M N -0.742 118.959 119.600 0.168 0.000 2.080 329 M HA -0.237 4.239 4.480 -0.007 0.000 0.260 329 M C 2.600 178.892 176.300 -0.013 0.000 1.068 329 M CA 1.612 56.934 55.300 0.038 0.000 1.109 329 M CB -0.371 32.225 32.600 -0.005 0.000 1.342 329 M HN 0.144 nan 8.290 nan 0.000 0.405 330 C N 0.302 119.593 119.300 -0.014 0.000 2.446 330 C HA -0.104 4.352 4.460 -0.007 0.000 0.277 330 C C 2.440 177.472 174.990 0.071 0.000 1.275 330 C CA 0.888 59.896 59.018 -0.016 0.000 1.727 330 C CB -1.023 26.666 27.740 -0.085 0.000 2.010 330 C HN 0.556 nan 8.230 nan 0.000 0.486 331 E N 0.918 121.166 120.200 0.080 0.000 2.110 331 E HA -0.188 4.158 4.350 -0.007 0.000 0.193 331 E C 1.508 178.217 176.600 0.182 0.000 0.988 331 E CA 1.270 57.754 56.400 0.139 0.000 0.804 331 E CB -0.176 29.583 29.700 0.098 0.000 0.745 331 E HN 0.599 nan 8.360 nan 0.000 0.458 332 D N 0.471 120.965 120.400 0.156 0.000 2.149 332 D HA -0.109 4.527 4.640 -0.007 0.000 0.201 332 D C 1.907 178.310 176.300 0.172 0.000 0.972 332 D CA 0.469 54.569 54.000 0.166 0.000 0.835 332 D CB -0.119 40.820 40.800 0.232 0.000 0.966 332 D HN 0.068 nan 8.370 nan 0.000 0.476 333 L N 0.148 121.458 121.223 0.146 0.000 2.056 333 L HA -0.064 4.271 4.340 -0.007 0.000 0.207 333 L C 2.034 179.059 176.870 0.258 0.000 1.078 333 L CA 1.587 56.538 54.840 0.184 0.000 0.749 333 L CB -0.773 41.352 42.059 0.109 0.000 0.901 333 L HN 0.229 nan 8.230 nan 0.000 0.433 334 W N 0.872 122.189 121.300 0.029 0.000 2.358 334 W HA -0.245 4.411 4.660 -0.007 0.000 0.303 334 W C 2.618 179.139 176.519 0.004 0.000 1.208 334 W CA 1.535 58.877 57.345 -0.005 0.000 1.274 334 W CB -0.063 29.384 29.460 -0.022 0.000 1.138 334 W HN 0.255 nan 8.180 nan 0.000 0.515 335 R N 0.610 121.117 120.500 0.012 0.000 2.073 335 R HA -0.260 4.075 4.340 -0.007 0.000 0.234 335 R C 2.404 178.646 176.300 -0.097 0.000 1.134 335 R CA 2.222 58.266 56.100 -0.094 0.000 0.952 335 R CB -1.541 28.784 30.300 0.041 0.000 0.850 335 R HN 0.439 nan 8.270 nan 0.000 0.433 336 W N 1.587 122.800 121.300 -0.145 0.000 2.355 336 W HA -0.259 4.397 4.660 -0.007 0.000 0.309 336 W C 1.718 178.085 176.519 -0.253 0.000 1.206 336 W CA 1.573 58.824 57.345 -0.158 0.000 1.284 336 W CB -0.281 29.120 29.460 -0.099 0.000 1.145 336 W HN 0.238 nan 8.180 nan 0.000 0.502 337 Q N 1.337 120.818 119.800 -0.532 0.000 2.084 337 Q HA -0.230 4.106 4.340 -0.007 0.000 0.202 337 Q C 2.412 177.958 176.000 -0.757 0.000 0.978 337 Q CA 2.585 57.958 55.803 -0.715 0.000 0.844 337 Q CB -0.599 27.914 28.738 -0.375 0.000 0.898 337 Q HN 0.292 nan 8.270 nan 0.000 0.426 338 K N -0.485 119.387 120.400 -0.880 0.000 2.031 338 K HA -0.139 4.177 4.320 -0.007 0.000 0.205 338 K C 2.081 178.363 176.600 -0.530 0.000 1.049 338 K CA 1.455 57.235 56.287 -0.846 0.000 0.939 338 K CB -0.018 31.826 32.500 -1.092 0.000 0.717 338 K HN 0.320 nan 8.250 nan 0.000 0.438 339 Q N -0.057 119.479 119.800 -0.441 0.000 2.291 339 Q HA -0.043 4.293 4.340 -0.007 0.000 0.205 339 Q C -0.104 175.680 176.000 -0.360 0.000 0.970 339 Q CA 0.742 56.363 55.803 -0.305 0.000 0.876 339 Q CB 0.152 28.784 28.738 -0.177 0.000 0.935 339 Q HN 0.324 nan 8.270 nan 0.000 0.455 340 N N 0.267 118.626 118.700 -0.569 0.000 2.752 340 N HA 0.131 4.867 4.740 -0.007 0.000 0.260 340 N C -2.408 172.683 175.510 -0.698 0.000 1.562 340 N CA -0.921 51.727 53.050 -0.669 0.000 0.788 340 N CB 1.382 39.234 38.487 -1.058 0.000 1.192 340 N HN -0.006 nan 8.380 nan 0.000 0.503 341 P HA -0.140 nan 4.420 nan 0.000 0.218 341 P C 0.957 178.044 177.300 -0.355 0.000 1.146 341 P CA 1.503 64.367 63.100 -0.393 0.000 0.813 341 P CB 0.216 31.749 31.700 -0.279 0.000 0.778 342 S N -2.639 112.849 115.700 -0.353 0.000 2.711 342 S HA 0.561 5.027 4.470 -0.007 0.000 0.247 342 S C 0.881 175.280 174.600 -0.335 0.000 1.079 342 S CA -0.049 57.980 58.200 -0.285 0.000 1.050 342 S CB -0.493 62.591 63.200 -0.194 0.000 0.885 342 S HN 0.423 nan 8.310 nan 0.000 0.498 343 G N 1.714 110.205 108.800 -0.515 0.000 2.562 343 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.250 343 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.250 343 G C -0.525 174.087 174.900 -0.479 0.000 1.269 343 G CA -0.358 44.407 45.100 -0.559 0.000 0.919 343 G HN 0.413 nan 8.290 nan 0.000 0.574 344 F N 1.838 121.641 119.950 -0.245 0.000 2.459 344 F HA 0.552 5.075 4.527 -0.007 0.000 0.346 344 F C 1.318 176.619 175.800 -0.831 0.000 1.128 344 F CA 0.798 58.555 58.000 -0.405 0.000 1.268 344 F CB 1.325 40.080 39.000 -0.410 0.000 1.161 344 F HN 0.885 nan 8.300 nan 0.000 0.583 345 G N 0.179 108.793 108.800 -0.310 0.000 2.690 345 G HA2 0.533 4.489 3.960 -0.007 0.000 0.293 345 G HA3 0.533 4.489 3.960 -0.007 0.000 0.293 345 G C -1.005 173.970 174.900 0.126 0.000 1.399 345 G CA -0.895 44.092 45.100 -0.188 0.000 0.890 345 G HN 0.698 nan 8.290 nan 0.000 0.485 346 T N -1.078 113.661 114.554 0.308 0.000 2.899 346 T HA 0.385 4.731 4.350 -0.007 0.000 0.295 346 T C 0.433 175.200 174.700 0.112 0.000 1.033 346 T CA -0.321 61.923 62.100 0.239 0.000 1.084 346 T CB 1.065 70.040 68.868 0.179 0.000 0.979 346 T HN 0.540 nan 8.240 nan 0.000 0.532 347 Q N 0.827 120.674 119.800 0.078 0.000 2.349 347 Q HA 0.381 4.717 4.340 -0.007 0.000 0.287 347 Q C 0.649 176.670 176.000 0.034 0.000 1.044 347 Q CA -0.300 55.530 55.803 0.046 0.000 0.918 347 Q CB 0.428 29.184 28.738 0.031 0.000 1.242 347 Q HN 0.921 nan 8.270 nan 0.000 0.405 348 A N 0.000 122.833 122.820 0.022 0.000 2.254 348 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 348 A CA 0.000 52.045 52.037 0.014 0.000 0.836 348 A CB 0.000 19.003 19.000 0.006 0.000 0.831 348 A HN 0.000 nan 8.150 nan 0.000 0.486