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 1i3l_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 0.000 177.607 177.584 0.039 0.000 1.274 2 A CA 0.000 52.052 52.037 0.025 0.000 0.836 2 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 E N 1.902 122.133 120.200 0.052 0.000 2.249 3 E HA 0.407 4.753 4.350 -0.007 0.000 0.280 3 E C -0.529 176.141 176.600 0.116 0.000 1.016 3 E CA -0.649 55.794 56.400 0.072 0.000 0.830 3 E CB 1.093 30.838 29.700 0.075 0.000 1.081 3 E HN 0.272 nan 8.360 nan 0.000 0.395 4 K N 1.071 121.553 120.400 0.138 0.000 2.127 4 K HA 0.476 4.792 4.320 -0.007 0.000 0.240 4 K C -0.304 176.463 176.600 0.278 0.000 1.024 4 K CA -0.764 55.641 56.287 0.196 0.000 0.918 4 K CB 0.958 33.553 32.500 0.159 0.000 1.108 4 K HN 0.182 nan 8.250 nan 0.000 0.485 5 V N 1.887 121.911 119.914 0.184 0.000 2.444 5 V HA 0.170 4.286 4.120 -0.007 0.000 0.294 5 V C -0.654 175.359 176.094 -0.134 0.000 1.022 5 V CA -1.029 61.302 62.300 0.052 0.000 0.850 5 V CB 1.549 33.384 31.823 0.020 0.000 0.992 5 V HN 0.514 nan 8.190 nan 0.000 0.426 6 L N 6.951 127.886 121.223 -0.481 0.000 2.305 6 L HA 0.587 4.923 4.340 -0.007 0.000 0.281 6 L C -0.353 176.330 176.870 -0.311 0.000 1.085 6 L CA 0.431 54.829 54.840 -0.737 0.000 0.813 6 L CB 1.420 42.624 42.059 -1.425 0.000 1.157 6 L HN 0.442 nan 8.230 nan 0.000 0.436 7 V N 4.438 124.244 119.914 -0.179 0.000 2.326 7 V HA 0.377 4.492 4.120 -0.007 0.000 0.281 7 V C 0.270 176.393 176.094 0.047 0.000 1.015 7 V CA -0.362 61.940 62.300 0.002 0.000 0.823 7 V CB 1.220 33.088 31.823 0.074 0.000 1.009 7 V HN 0.920 nan 8.190 nan 0.000 0.436 8 T N 1.145 115.772 114.554 0.121 0.000 2.909 8 T HA 0.546 4.892 4.350 -0.007 0.000 0.289 8 T C 1.143 175.983 174.700 0.234 0.000 1.005 8 T CA 0.466 62.664 62.100 0.163 0.000 1.084 8 T CB 1.415 70.452 68.868 0.282 0.000 0.975 8 T HN 1.832 nan 8.240 nan 0.000 0.509 9 G N 1.534 110.425 108.800 0.152 0.000 2.225 9 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.267 9 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.267 9 G C 1.010 175.953 174.900 0.071 0.000 1.024 9 G CA 0.297 45.474 45.100 0.129 0.000 0.784 9 G HN 1.490 nan 8.290 nan 0.000 0.507 10 G N -0.425 108.416 108.800 0.067 0.000 2.559 10 G HA2 0.273 4.228 3.960 -0.007 0.000 0.216 10 G HA3 0.273 4.228 3.960 -0.007 0.000 0.216 10 G C 1.577 176.424 174.900 -0.088 0.000 1.126 10 G CA 1.671 46.760 45.100 -0.018 0.000 0.778 10 G HN 1.526 nan 8.290 nan 0.000 0.543 11 A N 0.105 122.882 122.820 -0.070 0.000 2.218 11 A HA 0.545 4.861 4.320 -0.007 0.000 0.209 11 A C 1.690 179.233 177.584 -0.068 0.000 1.168 11 A CA 0.803 52.764 52.037 -0.127 0.000 0.804 11 A CB -0.139 18.740 19.000 -0.202 0.000 0.834 11 A HN 0.470 nan 8.150 nan 0.000 0.482 12 G N -2.001 106.773 108.800 -0.043 0.000 2.525 12 G HA2 0.235 4.190 3.960 -0.007 0.000 0.276 12 G HA3 0.235 4.190 3.960 -0.007 0.000 0.276 12 G C 0.743 175.680 174.900 0.062 0.000 1.388 12 G CA 0.168 45.289 45.100 0.036 0.000 1.050 12 G HN 0.187 nan 8.290 nan 0.000 0.520 13 Y N -0.064 120.214 120.300 -0.037 0.000 2.036 13 Y HA -0.148 4.398 4.550 -0.007 0.000 0.273 13 Y C 2.689 178.551 175.900 -0.065 0.000 1.135 13 Y CA 1.892 59.977 58.100 -0.025 0.000 1.106 13 Y CB -0.567 37.875 38.460 -0.030 0.000 0.976 13 Y HN 0.267 nan 8.280 nan 0.000 0.483 14 I N -0.195 120.113 120.570 -0.436 0.000 2.353 14 I HA -0.163 4.003 4.170 -0.007 0.000 0.248 14 I C 2.672 178.259 176.117 -0.884 0.000 1.119 14 I CA 1.216 62.098 61.300 -0.697 0.000 1.417 14 I CB -1.074 36.578 38.000 -0.581 0.000 1.078 14 I HN 0.338 nan 8.210 nan 0.000 0.421 15 G N 1.020 109.156 108.800 -1.107 0.000 2.418 15 G HA2 -0.286 3.669 3.960 -0.007 0.000 0.217 15 G HA3 -0.286 3.669 3.960 -0.007 0.000 0.217 15 G C 1.837 176.430 174.900 -0.511 0.000 1.158 15 G CA 1.181 45.566 45.100 -1.193 0.000 0.771 15 G HN 0.508 nan 8.290 nan 0.000 0.545 16 S N 0.346 115.860 115.700 -0.310 0.000 2.368 16 S HA -0.157 4.309 4.470 -0.007 0.000 0.225 16 S C 2.040 176.477 174.600 -0.272 0.000 1.030 16 S CA 1.664 59.718 58.200 -0.242 0.000 0.999 16 S CB -0.691 62.388 63.200 -0.201 0.000 0.844 16 S HN 0.521 nan 8.310 nan 0.000 0.459 17 H N 1.535 120.450 119.070 -0.258 0.000 2.387 17 H HA 0.045 4.597 4.556 -0.007 0.000 0.299 17 H C 2.415 177.639 175.328 -0.172 0.000 1.090 17 H CA 1.982 57.914 56.048 -0.194 0.000 1.332 17 H CB -0.654 28.979 29.762 -0.215 0.000 1.386 17 H HN 0.433 nan 8.280 nan 0.000 0.516 18 T N -0.308 114.152 114.554 -0.158 0.000 2.821 18 T HA -0.108 4.238 4.350 -0.007 0.000 0.267 18 T C 2.292 176.955 174.700 -0.062 0.000 1.046 18 T CA 1.106 63.136 62.100 -0.116 0.000 1.139 18 T CB -0.373 68.384 68.868 -0.184 0.000 0.871 18 T HN 0.086 nan 8.240 nan 0.000 0.454 19 V N 1.764 121.619 119.914 -0.099 0.000 2.332 19 V HA -0.149 3.967 4.120 -0.007 0.000 0.248 19 V C 2.377 178.442 176.094 -0.048 0.000 1.055 19 V CA 1.474 63.739 62.300 -0.059 0.000 1.038 19 V CB -0.699 31.075 31.823 -0.081 0.000 0.651 19 V HN 0.403 nan 8.190 nan 0.000 0.450 20 L N -0.196 120.974 121.223 -0.089 0.000 2.012 20 L HA -0.185 4.151 4.340 -0.007 0.000 0.210 20 L C 2.748 179.616 176.870 -0.003 0.000 1.073 20 L CA 1.841 56.631 54.840 -0.082 0.000 0.748 20 L CB -0.411 41.544 42.059 -0.174 0.000 0.891 20 L HN 0.287 nan 8.230 nan 0.000 0.431 21 E N 0.044 120.263 120.200 0.031 0.000 2.110 21 E HA -0.223 4.123 4.350 -0.007 0.000 0.193 21 E C 2.306 178.967 176.600 0.103 0.000 0.988 21 E CA 1.413 57.861 56.400 0.081 0.000 0.804 21 E CB -0.395 29.363 29.700 0.098 0.000 0.745 21 E HN 0.562 nan 8.360 nan 0.000 0.458 22 L N 0.347 121.615 121.223 0.075 0.000 2.017 22 L HA -0.185 4.151 4.340 -0.007 0.000 0.208 22 L C 2.631 179.612 176.870 0.184 0.000 1.073 22 L CA 0.905 55.819 54.840 0.123 0.000 0.745 22 L CB -0.477 41.608 42.059 0.044 0.000 0.894 22 L HN 0.101 nan 8.230 nan 0.000 0.432 23 L N -0.568 120.715 121.223 0.100 0.000 2.042 23 L HA -0.237 4.099 4.340 -0.007 0.000 0.210 23 L C 2.533 179.452 176.870 0.081 0.000 1.076 23 L CA 1.407 56.296 54.840 0.081 0.000 0.749 23 L CB -0.493 41.585 42.059 0.032 0.000 0.893 23 L HN 0.303 nan 8.230 nan 0.000 0.432 24 E N -0.110 120.138 120.200 0.080 0.000 2.150 24 E HA -0.140 4.206 4.350 -0.007 0.000 0.193 24 E C 1.945 178.601 176.600 0.094 0.000 0.985 24 E CA 0.947 57.393 56.400 0.077 0.000 0.814 24 E CB -0.084 29.665 29.700 0.081 0.000 0.752 24 E HN 0.474 nan 8.360 nan 0.000 0.466 25 A N 0.085 122.994 122.820 0.148 0.000 2.259 25 A HA 0.288 4.604 4.320 -0.007 0.000 0.208 25 A C 1.580 179.207 177.584 0.072 0.000 1.201 25 A CA 0.768 52.901 52.037 0.160 0.000 0.824 25 A CB -0.228 18.945 19.000 0.289 0.000 0.838 25 A HN 0.329 nan 8.150 nan 0.000 0.485 26 G N -2.330 106.503 108.800 0.055 0.000 2.175 26 G HA2 -0.285 3.671 3.960 -0.007 0.000 0.244 26 G HA3 -0.285 3.671 3.960 -0.007 0.000 0.244 26 G C 0.087 174.938 174.900 -0.082 0.000 0.982 26 G CA 0.250 45.324 45.100 -0.044 0.000 0.641 26 G HN 0.448 nan 8.290 nan 0.000 0.527 27 Y N -0.497 119.824 120.300 0.035 0.000 2.281 27 Y HA 0.637 5.182 4.550 -0.008 0.000 0.337 27 Y C 1.193 177.112 175.900 0.031 0.000 1.304 27 Y CA -0.366 57.756 58.100 0.037 0.000 1.465 27 Y CB 0.681 39.168 38.460 0.044 0.000 1.350 27 Y HN 0.056 nan 8.280 nan 0.000 0.575 28 L N 4.205 125.550 121.223 0.204 0.000 2.366 28 L HA 0.404 4.740 4.340 -0.007 0.000 0.266 28 L C -2.655 174.276 176.870 0.101 0.000 1.010 28 L CA -1.980 52.932 54.840 0.119 0.000 0.879 28 L CB 1.032 43.144 42.059 0.088 0.000 1.228 28 L HN 0.317 nan 8.230 nan 0.000 0.439 29 P HA 0.352 nan 4.420 nan 0.000 0.282 29 P C -0.843 176.444 177.300 -0.022 0.000 1.259 29 P CA -0.530 62.585 63.100 0.024 0.000 0.826 29 P CB 2.151 33.862 31.700 0.019 0.000 1.064 30 V N 2.240 122.104 119.914 -0.084 0.000 2.483 30 V HA 0.305 4.420 4.120 -0.007 0.000 0.297 30 V C -0.113 175.900 176.094 -0.135 0.000 1.027 30 V CA -0.625 61.576 62.300 -0.164 0.000 0.855 30 V CB 2.029 33.630 31.823 -0.371 0.000 0.995 30 V HN 0.227 nan 8.190 nan 0.000 0.424 31 V N 6.462 126.347 119.914 -0.049 0.000 2.513 31 V HA 0.625 4.741 4.120 -0.007 0.000 0.299 31 V C -0.176 175.860 176.094 -0.097 0.000 1.035 31 V CA -0.590 61.715 62.300 0.008 0.000 0.889 31 V CB 1.816 33.745 31.823 0.177 0.000 0.988 31 V HN 0.819 nan 8.190 nan 0.000 0.440 32 I N 0.261 120.763 120.570 -0.114 0.000 2.689 32 I HA 0.866 5.032 4.170 -0.007 0.000 0.299 32 I C -1.184 174.878 176.117 -0.092 0.000 1.059 32 I CA -0.358 60.794 61.300 -0.247 0.000 1.055 32 I CB 2.496 40.381 38.000 -0.190 0.000 1.243 32 I HN 0.571 nan 8.210 nan 0.000 0.425 33 D N 3.175 123.483 120.400 -0.154 0.000 2.706 33 D HA 0.136 4.772 4.640 -0.007 0.000 0.227 33 D C -0.927 175.278 176.300 -0.158 0.000 1.233 33 D CA -0.320 53.626 54.000 -0.090 0.000 0.768 33 D CB 2.055 42.805 40.800 -0.083 0.000 1.490 33 D HN 0.833 nan 8.370 nan 0.000 0.458 34 N N 1.948 120.610 118.700 -0.063 0.000 2.203 34 N HA 0.071 4.807 4.740 -0.007 0.000 0.207 34 N C 0.499 176.148 175.510 0.231 0.000 1.130 34 N CA -0.135 52.962 53.050 0.078 0.000 0.861 34 N CB -0.356 38.196 38.487 0.109 0.000 1.005 34 N HN 0.554 nan 8.380 nan 0.000 0.507 35 F N -1.053 118.992 119.950 0.159 0.000 2.953 35 F HA -0.298 4.225 4.527 -0.007 0.000 0.292 35 F C 1.566 177.434 175.800 0.114 0.000 0.747 35 F CA 0.754 58.825 58.000 0.117 0.000 1.222 35 F CB -2.213 36.828 39.000 0.069 0.000 1.457 35 F HN 0.344 nan 8.300 nan 0.000 0.383 36 H N 0.639 119.807 119.070 0.162 0.000 2.387 36 H HA -0.092 4.460 4.556 -0.007 0.000 0.299 36 H C 1.538 176.941 175.328 0.124 0.000 1.099 36 H CA 2.459 58.580 56.048 0.121 0.000 1.315 36 H CB 0.097 29.902 29.762 0.071 0.000 1.380 36 H HN 0.294 nan 8.280 nan 0.000 0.513 37 N N -0.166 118.598 118.700 0.107 0.000 2.598 37 N HA 0.343 5.079 4.740 -0.007 0.000 0.295 37 N C -1.856 173.746 175.510 0.153 0.000 1.729 37 N CA 0.419 53.507 53.050 0.063 0.000 0.877 37 N CB 0.819 39.363 38.487 0.094 0.000 1.405 37 N HN 0.451 nan 8.380 nan 0.000 0.491 38 A N 0.165 123.112 122.820 0.212 0.000 2.486 38 A HA 0.550 4.866 4.320 -0.007 0.000 0.300 38 A C -1.580 176.257 177.584 0.421 0.000 1.048 38 A CA -0.651 51.547 52.037 0.269 0.000 0.696 38 A CB 0.685 19.762 19.000 0.129 0.000 1.278 38 A HN 0.255 nan 8.150 nan 0.000 0.405 39 F N 2.085 122.167 119.950 0.221 0.000 2.427 39 F HA 0.522 5.045 4.527 -0.007 0.000 0.352 39 F C 0.854 176.724 175.800 0.117 0.000 1.100 39 F CA -0.061 58.033 58.000 0.158 0.000 1.191 39 F CB 0.801 39.898 39.000 0.162 0.000 1.128 39 F HN 0.621 nan 8.300 nan 0.000 0.533 40 R N 3.838 123.979 120.500 -0.598 0.000 2.389 40 R HA 0.357 4.693 4.340 -0.007 0.000 0.295 40 R C 0.600 176.612 176.300 -0.480 0.000 1.075 40 R CA -0.057 55.679 56.100 -0.608 0.000 1.005 40 R CB 0.606 30.379 30.300 -0.878 0.000 0.987 40 R HN 0.883 nan 8.270 nan 0.000 0.452 41 G N 0.589 109.293 108.800 -0.160 0.000 2.588 41 G HA2 0.190 4.146 3.960 -0.007 0.000 0.278 41 G HA3 0.190 4.146 3.960 -0.007 0.000 0.278 41 G C 0.923 175.775 174.900 -0.081 0.000 1.307 41 G CA -0.321 44.759 45.100 -0.034 0.000 1.016 41 G HN 0.674 nan 8.290 nan 0.000 0.503 42 G N -1.083 107.707 108.800 -0.017 0.000 2.448 42 G HA2 0.309 4.264 3.960 -0.007 0.000 0.218 42 G HA3 0.309 4.264 3.960 -0.007 0.000 0.218 42 G C 0.894 175.770 174.900 -0.041 0.000 1.135 42 G CA 1.209 46.294 45.100 -0.025 0.000 0.784 42 G HN 0.908 nan 8.290 nan 0.000 0.543 43 G N -0.273 108.504 108.800 -0.037 0.000 2.736 43 G HA2 0.377 4.333 3.960 -0.007 0.000 0.229 43 G HA3 0.377 4.333 3.960 -0.007 0.000 0.229 43 G C 1.465 176.350 174.900 -0.024 0.000 1.380 43 G CA 0.842 45.928 45.100 -0.025 0.000 1.040 43 G HN 0.355 nan 8.290 nan 0.000 0.568 44 S N -1.133 114.579 115.700 0.020 0.000 2.387 44 S HA 0.083 4.549 4.470 -0.007 0.000 0.226 44 S C 1.237 175.885 174.600 0.081 0.000 1.026 44 S CA 0.172 58.426 58.200 0.090 0.000 0.972 44 S CB -0.553 62.731 63.200 0.140 0.000 0.814 44 S HN 0.281 nan 8.310 nan 0.000 0.477 45 L N 2.716 123.914 121.223 -0.041 0.000 2.426 45 L HA 0.323 4.659 4.340 -0.007 0.000 0.271 45 L C -2.374 174.367 176.870 -0.217 0.000 1.169 45 L CA -2.133 52.558 54.840 -0.248 0.000 0.836 45 L CB 0.071 42.003 42.059 -0.210 0.000 1.112 45 L HN 0.064 nan 8.230 nan 0.000 0.465 46 P HA 0.003 nan 4.420 nan 0.000 0.269 46 P C 0.232 177.415 177.300 -0.194 0.000 1.209 46 P CA -0.164 62.885 63.100 -0.085 0.000 0.776 46 P CB 0.748 32.306 31.700 -0.238 0.000 0.876 47 E N 2.445 122.563 120.200 -0.137 0.000 2.097 47 E HA -0.231 4.114 4.350 -0.007 0.000 0.196 47 E C 1.761 178.023 176.600 -0.563 0.000 1.000 47 E CA 2.466 58.706 56.400 -0.268 0.000 0.804 47 E CB -0.848 28.769 29.700 -0.138 0.000 0.740 47 E HN 0.450 nan 8.360 nan 0.000 0.454 48 S N 0.015 115.192 115.700 -0.871 0.000 2.374 48 S HA -0.197 4.268 4.470 -0.007 0.000 0.227 48 S C 2.115 176.496 174.600 -0.365 0.000 1.037 48 S CA 1.578 59.338 58.200 -0.733 0.000 1.024 48 S CB -0.725 62.193 63.200 -0.470 0.000 0.861 48 S HN 0.369 nan 8.310 nan 0.000 0.456 49 L N 0.696 121.725 121.223 -0.323 0.000 2.240 49 L HA 0.125 4.461 4.340 -0.007 0.000 0.211 49 L C 3.087 179.839 176.870 -0.195 0.000 1.106 49 L CA 0.910 55.599 54.840 -0.251 0.000 0.793 49 L CB -0.510 41.375 42.059 -0.290 0.000 0.927 49 L HN 0.336 nan 8.230 nan 0.000 0.446 50 R N 0.821 121.203 120.500 -0.197 0.000 2.081 50 R HA -0.135 4.200 4.340 -0.007 0.000 0.235 50 R C 2.434 178.675 176.300 -0.098 0.000 1.131 50 R CA 1.328 57.352 56.100 -0.126 0.000 0.960 50 R CB -0.003 30.234 30.300 -0.104 0.000 0.856 50 R HN 0.311 nan 8.270 nan 0.000 0.436 51 R N -0.278 120.156 120.500 -0.111 0.000 2.092 51 R HA -0.059 4.277 4.340 -0.007 0.000 0.231 51 R C 2.280 178.521 176.300 -0.097 0.000 1.119 51 R CA 1.289 57.350 56.100 -0.065 0.000 0.970 51 R CB -0.261 30.036 30.300 -0.005 0.000 0.864 51 R HN 0.104 nan 8.270 nan 0.000 0.440 52 V N 1.233 121.060 119.914 -0.144 0.000 2.407 52 V HA -0.269 3.846 4.120 -0.007 0.000 0.248 52 V C 2.404 178.433 176.094 -0.109 0.000 1.055 52 V CA 1.706 63.908 62.300 -0.163 0.000 1.049 52 V CB -0.461 31.251 31.823 -0.185 0.000 0.662 52 V HN 0.353 nan 8.190 nan 0.000 0.455 53 Q N -0.423 119.326 119.800 -0.086 0.000 2.084 53 Q HA -0.260 4.075 4.340 -0.007 0.000 0.202 53 Q C 2.335 178.311 176.000 -0.039 0.000 0.978 53 Q CA 2.096 57.867 55.803 -0.053 0.000 0.844 53 Q CB -0.056 28.656 28.738 -0.044 0.000 0.898 53 Q HN 0.695 nan 8.270 nan 0.000 0.426 54 E N -0.134 120.042 120.200 -0.040 0.000 2.047 54 E HA -0.177 4.169 4.350 -0.007 0.000 0.191 54 E C 2.038 178.624 176.600 -0.023 0.000 0.987 54 E CA 0.926 57.312 56.400 -0.022 0.000 0.799 54 E CB -0.019 29.674 29.700 -0.012 0.000 0.752 54 E HN 0.325 nan 8.360 nan 0.000 0.449 55 L N 0.345 121.540 121.223 -0.046 0.000 2.013 55 L HA -0.222 4.114 4.340 -0.007 0.000 0.212 55 L C 2.814 179.664 176.870 -0.033 0.000 1.073 55 L CA 1.837 56.647 54.840 -0.050 0.000 0.753 55 L CB -0.696 41.276 42.059 -0.145 0.000 0.890 55 L HN 0.358 nan 8.230 nan 0.000 0.432 56 T N -4.153 110.375 114.554 -0.043 0.000 3.054 56 T HA 0.153 4.498 4.350 -0.007 0.000 0.259 56 T C 1.511 176.209 174.700 -0.003 0.000 1.092 56 T CA 0.524 62.613 62.100 -0.018 0.000 1.121 56 T CB 0.319 69.173 68.868 -0.023 0.000 0.912 56 T HN 0.480 nan 8.240 nan 0.000 0.489 57 G N 1.672 110.468 108.800 -0.007 0.000 2.153 57 G HA2 -0.258 3.697 3.960 -0.007 0.000 0.252 57 G HA3 -0.258 3.697 3.960 -0.007 0.000 0.252 57 G C 0.026 174.928 174.900 0.004 0.000 0.994 57 G CA 0.124 45.225 45.100 0.001 0.000 0.698 57 G HN 0.735 nan 8.290 nan 0.000 0.521 58 R N 0.172 120.673 120.500 0.001 0.000 2.711 58 R HA 0.616 4.951 4.340 -0.007 0.000 0.284 58 R C 0.523 176.826 176.300 0.006 0.000 0.968 58 R CA -0.050 56.054 56.100 0.008 0.000 0.924 58 R CB 1.538 31.846 30.300 0.014 0.000 1.162 58 R HN 0.381 nan 8.270 nan 0.000 0.465 59 S N 0.506 116.215 115.700 0.015 0.000 2.580 59 S HA 0.290 4.755 4.470 -0.007 0.000 0.274 59 S C 0.151 174.765 174.600 0.023 0.000 1.329 59 S CA -0.796 57.416 58.200 0.019 0.000 1.036 59 S CB 1.267 64.485 63.200 0.030 0.000 0.919 59 S HN 0.251 nan 8.310 nan 0.000 0.515 60 V N 2.541 122.469 119.914 0.023 0.000 2.347 60 V HA 0.342 4.457 4.120 -0.007 0.000 0.280 60 V C 0.224 176.367 176.094 0.080 0.000 1.021 60 V CA -0.577 61.744 62.300 0.034 0.000 0.847 60 V CB 1.131 32.955 31.823 0.002 0.000 0.990 60 V HN 0.983 nan 8.190 nan 0.000 0.444 61 E N 4.073 124.324 120.200 0.085 0.000 2.152 61 E HA 0.412 4.758 4.350 -0.007 0.000 0.285 61 E C -1.374 175.318 176.600 0.154 0.000 1.043 61 E CA -0.215 56.248 56.400 0.106 0.000 0.839 61 E CB 0.834 30.570 29.700 0.059 0.000 1.069 61 E HN 0.524 nan 8.360 nan 0.000 0.399 62 F N 3.070 123.025 119.950 0.009 0.000 2.588 62 F HA 0.416 4.940 4.527 -0.006 0.000 0.310 62 F C -1.157 174.662 175.800 0.032 0.000 1.082 62 F CA -0.684 57.315 58.000 -0.001 0.000 0.929 62 F CB 1.726 40.721 39.000 -0.008 0.000 1.254 62 F HN 0.212 nan 8.300 nan 0.000 0.455 63 E N 3.508 123.107 120.200 -1.001 0.000 2.263 63 E HA 0.122 4.468 4.350 -0.007 0.000 0.268 63 E C -1.486 174.476 176.600 -1.063 0.000 0.884 63 E CA -0.672 55.299 56.400 -0.714 0.000 0.766 63 E CB 2.070 31.603 29.700 -0.279 0.000 1.196 63 E HN 0.772 nan 8.360 nan 0.000 0.416 64 E N 4.239 124.113 120.200 -0.545 0.000 2.257 64 E HA 0.357 4.703 4.350 -0.007 0.000 0.278 64 E C -0.664 175.864 176.600 -0.120 0.000 1.049 64 E CA 0.042 56.323 56.400 -0.198 0.000 0.876 64 E CB 0.639 30.510 29.700 0.284 0.000 1.035 64 E HN 0.454 nan 8.360 nan 0.000 0.419 65 M N 3.983 123.518 119.600 -0.109 0.000 2.605 65 M HA 0.206 4.682 4.480 -0.007 0.000 0.281 65 M C -2.246 174.049 176.300 -0.009 0.000 1.166 65 M CA -0.799 54.475 55.300 -0.043 0.000 0.875 65 M CB 2.096 34.649 32.600 -0.079 0.000 1.732 65 M HN 0.465 nan 8.290 nan 0.000 0.504 66 D N 3.077 123.491 120.400 0.023 0.000 2.168 66 D HA 0.377 5.013 4.640 -0.007 0.000 0.246 66 D C 1.085 177.408 176.300 0.039 0.000 1.050 66 D CA -0.436 53.586 54.000 0.036 0.000 0.857 66 D CB 1.296 42.122 40.800 0.043 0.000 1.169 66 D HN 0.727 nan 8.370 nan 0.000 0.453 67 I N 0.838 121.439 120.570 0.051 0.000 2.756 67 I HA -0.118 4.047 4.170 -0.007 0.000 0.262 67 I C 1.412 177.556 176.117 0.046 0.000 1.225 67 I CA 0.703 62.039 61.300 0.061 0.000 1.472 67 I CB -0.105 37.951 38.000 0.093 0.000 1.094 67 I HN 0.261 nan 8.210 nan 0.000 0.454 68 L N 0.824 122.070 121.223 0.039 0.000 2.554 68 L HA 0.075 4.411 4.340 -0.007 0.000 0.226 68 L C 0.658 177.547 176.870 0.031 0.000 1.137 68 L CA 0.322 55.180 54.840 0.030 0.000 0.863 68 L CB -0.512 41.561 42.059 0.024 0.000 0.985 68 L HN 0.229 nan 8.230 nan 0.000 0.451 69 D N 0.632 121.053 120.400 0.036 0.000 2.453 69 D HA -0.020 4.616 4.640 -0.007 0.000 0.223 69 D C 1.122 177.447 176.300 0.042 0.000 1.183 69 D CA 0.159 54.181 54.000 0.037 0.000 0.933 69 D CB 0.995 41.818 40.800 0.038 0.000 1.038 69 D HN 0.148 nan 8.370 nan 0.000 0.513 70 Q N 2.465 122.287 119.800 0.037 0.000 2.045 70 Q HA -0.165 4.171 4.340 -0.007 0.000 0.206 70 Q C 1.824 177.857 176.000 0.054 0.000 0.991 70 Q CA 1.994 57.821 55.803 0.041 0.000 0.851 70 Q CB -0.125 28.631 28.738 0.030 0.000 0.911 70 Q HN 0.638 nan 8.270 nan 0.000 0.418 71 G N 0.060 108.889 108.800 0.047 0.000 2.446 71 G HA2 -0.298 3.657 3.960 -0.007 0.000 0.217 71 G HA3 -0.298 3.657 3.960 -0.007 0.000 0.217 71 G C 1.426 176.362 174.900 0.060 0.000 1.168 71 G CA 1.041 46.172 45.100 0.052 0.000 0.771 71 G HN 0.518 nan 8.290 nan 0.000 0.551 72 A N 0.254 123.108 122.820 0.055 0.000 1.898 72 A HA 0.149 4.465 4.320 -0.007 0.000 0.216 72 A C 2.416 180.052 177.584 0.086 0.000 1.181 72 A CA 1.189 53.260 52.037 0.057 0.000 0.620 72 A CB -0.414 18.610 19.000 0.041 0.000 0.819 72 A HN 0.349 nan 8.150 nan 0.000 0.442 73 L N -0.757 120.528 121.223 0.104 0.000 2.017 73 L HA -0.258 4.078 4.340 -0.007 0.000 0.208 73 L C 2.924 179.935 176.870 0.234 0.000 1.073 73 L CA 1.839 56.787 54.840 0.180 0.000 0.745 73 L CB -0.547 41.603 42.059 0.152 0.000 0.894 73 L HN 0.546 nan 8.230 nan 0.000 0.432 74 Q N -0.698 119.187 119.800 0.142 0.000 2.061 74 Q HA -0.241 4.095 4.340 -0.007 0.000 0.204 74 Q C 2.275 178.335 176.000 0.100 0.000 0.984 74 Q CA 1.547 57.427 55.803 0.128 0.000 0.846 74 Q CB -0.121 28.712 28.738 0.157 0.000 0.902 74 Q HN 0.427 nan 8.270 nan 0.000 0.421 75 R N 0.173 120.731 120.500 0.095 0.000 2.105 75 R HA -0.171 4.165 4.340 -0.007 0.000 0.239 75 R C 2.325 178.655 176.300 0.050 0.000 1.135 75 R CA 1.091 57.229 56.100 0.063 0.000 0.967 75 R CB -0.418 29.909 30.300 0.045 0.000 0.861 75 R HN 0.195 nan 8.270 nan 0.000 0.442 76 L N -0.021 121.265 121.223 0.104 0.000 2.017 76 L HA -0.131 4.205 4.340 -0.007 0.000 0.208 76 L C 1.849 178.777 176.870 0.097 0.000 1.073 76 L CA 1.716 56.643 54.840 0.145 0.000 0.745 76 L CB -0.377 41.780 42.059 0.164 0.000 0.894 76 L HN -0.004 nan 8.230 nan 0.000 0.432 77 F N -0.071 119.871 119.950 -0.012 0.000 2.293 77 F HA -0.171 4.350 4.527 -0.010 0.000 0.300 77 F C 2.525 178.165 175.800 -0.267 0.000 1.086 77 F CA 1.673 59.562 58.000 -0.185 0.000 1.375 77 F CB -0.364 38.242 39.000 -0.657 0.000 1.045 77 F HN 0.097 nan 8.300 nan 0.000 0.516 78 K N 0.793 121.168 120.400 -0.042 0.000 2.062 78 K HA -0.189 4.126 4.320 -0.007 0.000 0.205 78 K C 2.248 178.811 176.600 -0.062 0.000 1.051 78 K CA 1.241 57.567 56.287 0.065 0.000 0.941 78 K CB -0.086 32.478 32.500 0.107 0.000 0.719 78 K HN 0.122 nan 8.250 nan 0.000 0.440 79 K N -0.775 119.527 120.400 -0.163 0.000 2.103 79 K HA -0.085 4.231 4.320 -0.007 0.000 0.204 79 K C -0.156 176.101 176.600 -0.571 0.000 1.052 79 K CA 0.924 56.988 56.287 -0.371 0.000 0.945 79 K CB 0.095 32.309 32.500 -0.477 0.000 0.722 79 K HN 0.026 nan 8.250 nan 0.000 0.443 80 Y N -0.624 119.425 120.300 -0.420 0.000 2.602 80 Y HA 0.258 4.806 4.550 -0.003 0.000 0.330 80 Y C -0.078 175.436 175.900 -0.643 0.000 1.114 80 Y CA -1.117 56.614 58.100 -0.615 0.000 1.182 80 Y CB 1.889 39.643 38.460 -1.176 0.000 1.305 80 Y HN -0.195 nan 8.280 nan 0.000 0.502 81 S N 1.837 117.343 115.700 -0.324 0.000 2.505 81 S HA 0.499 4.965 4.470 -0.007 0.000 0.280 81 S C -1.234 173.264 174.600 -0.171 0.000 1.197 81 S CA -0.582 57.506 58.200 -0.187 0.000 1.138 81 S CB -0.994 62.167 63.200 -0.065 0.000 1.010 81 S HN 0.457 nan 8.310 nan 0.000 0.480 82 F N 4.355 124.331 119.950 0.043 0.000 2.399 82 F HA 0.293 4.819 4.527 -0.003 0.000 0.342 82 F C 1.629 177.453 175.800 0.040 0.000 1.106 82 F CA -0.762 57.239 58.000 0.002 0.000 1.196 82 F CB 1.328 40.287 39.000 -0.069 0.000 1.163 82 F HN 0.607 nan 8.300 nan 0.000 0.547 83 M N 1.484 121.236 119.600 0.252 0.000 2.492 83 M HA 0.599 5.075 4.480 -0.007 0.000 0.255 83 M C -0.001 176.378 176.300 0.131 0.000 1.139 83 M CA 0.316 55.711 55.300 0.158 0.000 1.096 83 M CB 0.619 33.301 32.600 0.137 0.000 1.360 83 M HN 0.437 nan 8.290 nan 0.000 0.480 84 A N 0.159 123.059 122.820 0.133 0.000 2.586 84 A HA 0.708 5.024 4.320 -0.007 0.000 0.291 84 A C -1.499 176.088 177.584 0.006 0.000 1.062 84 A CA -0.708 51.374 52.037 0.075 0.000 0.666 84 A CB 1.397 20.432 19.000 0.058 0.000 1.281 84 A HN 0.041 nan 8.150 nan 0.000 0.421 85 V N 1.150 121.069 119.914 0.008 0.000 2.588 85 V HA 0.506 4.622 4.120 -0.007 0.000 0.304 85 V C -0.727 175.364 176.094 -0.005 0.000 1.042 85 V CA -0.209 62.063 62.300 -0.048 0.000 0.877 85 V CB 1.649 33.486 31.823 0.024 0.000 0.996 85 V HN 0.671 nan 8.190 nan 0.000 0.425 86 I N 4.148 124.693 120.570 -0.042 0.000 2.354 86 I HA 0.343 4.509 4.170 -0.007 0.000 0.286 86 I C -0.597 175.464 176.117 -0.093 0.000 1.007 86 I CA -0.556 60.691 61.300 -0.088 0.000 1.167 86 I CB 1.021 38.958 38.000 -0.105 0.000 1.320 86 I HN 0.649 nan 8.210 nan 0.000 0.458 87 H N 6.740 125.693 119.070 -0.195 0.000 2.787 87 H HA 0.328 4.880 4.556 -0.006 0.000 0.275 87 H C -0.322 174.894 175.328 -0.187 0.000 1.183 87 H CA -0.628 55.369 56.048 -0.085 0.000 1.290 87 H CB 0.360 30.195 29.762 0.120 0.000 1.438 87 H HN 0.431 nan 8.280 nan 0.000 0.487 88 F N 2.325 122.243 119.950 -0.053 0.000 2.656 88 F HA 0.329 4.852 4.527 -0.007 0.000 0.291 88 F C 1.691 177.391 175.800 -0.167 0.000 1.122 88 F CA 0.424 58.349 58.000 -0.124 0.000 1.427 88 F CB -0.130 38.845 39.000 -0.042 0.000 1.125 88 F HN 0.555 nan 8.300 nan 0.000 0.583 89 A N 0.929 123.778 122.820 0.047 0.000 2.546 89 A HA 0.475 4.790 4.320 -0.007 0.000 0.243 89 A C 0.712 178.285 177.584 -0.019 0.000 1.063 89 A CA 1.061 53.138 52.037 0.067 0.000 0.757 89 A CB -0.828 18.279 19.000 0.179 0.000 0.991 89 A HN 0.511 nan 8.150 nan 0.000 0.503 90 G N 0.505 109.328 108.800 0.038 0.000 2.313 90 G HA2 0.443 4.398 3.960 -0.007 0.000 0.296 90 G HA3 0.443 4.398 3.960 -0.007 0.000 0.296 90 G C -1.271 173.643 174.900 0.024 0.000 1.356 90 G CA -1.019 44.099 45.100 0.030 0.000 0.833 90 G HN 0.777 nan 8.290 nan 0.000 0.552 91 L N 0.571 121.777 121.223 -0.029 0.000 2.325 91 L HA 0.571 4.906 4.340 -0.007 0.000 0.279 91 L C 0.552 177.534 176.870 0.187 0.000 1.054 91 L CA -0.803 53.982 54.840 -0.092 0.000 0.804 91 L CB 1.687 43.377 42.059 -0.614 0.000 1.200 91 L HN 0.753 nan 8.230 nan 0.000 0.436 92 K N 1.854 122.345 120.400 0.152 0.000 2.316 92 K HA 0.944 5.260 4.320 -0.007 0.000 0.234 92 K C -1.025 175.569 176.600 -0.010 0.000 1.054 92 K CA -0.980 55.277 56.287 -0.050 0.000 0.879 92 K CB 1.696 34.116 32.500 -0.134 0.000 1.252 92 K HN 0.501 nan 8.250 nan 0.000 0.471 93 A N 0.607 123.236 122.820 -0.318 0.000 2.374 93 A HA 0.514 4.830 4.320 -0.007 0.000 0.317 93 A C -0.539 177.020 177.584 -0.042 0.000 1.094 93 A CA -0.861 51.139 52.037 -0.063 0.000 0.765 93 A CB 1.255 20.177 19.000 -0.129 0.000 1.268 93 A HN 0.874 nan 8.150 nan 0.000 0.438 94 M N 2.419 122.045 119.600 0.044 0.000 2.853 94 M HA 0.398 4.874 4.480 -0.007 0.000 0.274 94 M C 1.030 177.345 176.300 0.026 0.000 1.289 94 M CA 1.199 56.528 55.300 0.048 0.000 1.031 94 M CB -0.541 32.106 32.600 0.078 0.000 1.352 94 M HN 1.725 nan 8.290 nan 0.000 0.485 95 G N 0.184 108.974 108.800 -0.017 0.000 2.166 95 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.260 95 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.260 95 G C 0.598 175.474 174.900 -0.040 0.000 0.986 95 G CA 0.877 45.950 45.100 -0.044 0.000 0.683 95 G HN 0.669 nan 8.290 nan 0.000 0.527 96 E N 0.527 120.726 120.200 -0.002 0.000 2.076 96 E HA -0.054 4.292 4.350 -0.007 0.000 0.190 96 E C 2.774 179.360 176.600 -0.024 0.000 0.979 96 E CA 1.165 57.595 56.400 0.049 0.000 0.807 96 E CB -0.353 29.457 29.700 0.183 0.000 0.761 96 E HN 0.763 nan 8.360 nan 0.000 0.454 97 S N 1.549 117.066 115.700 -0.304 0.000 2.393 97 S HA -0.255 4.211 4.470 -0.007 0.000 0.234 97 S C 2.247 176.652 174.600 -0.325 0.000 1.064 97 S CA 1.809 59.536 58.200 -0.788 0.000 1.088 97 S CB -1.046 61.339 63.200 -1.358 0.000 0.939 97 S HN 0.115 nan 8.310 nan 0.000 0.448 98 V N 2.198 121.993 119.914 -0.198 0.000 2.469 98 V HA -0.175 3.941 4.120 -0.007 0.000 0.251 98 V C 2.884 178.955 176.094 -0.038 0.000 1.064 98 V CA 2.158 64.399 62.300 -0.099 0.000 1.066 98 V CB -0.767 31.015 31.823 -0.068 0.000 0.667 98 V HN 0.619 nan 8.190 nan 0.000 0.461 99 Q N 0.573 120.364 119.800 -0.015 0.000 2.354 99 Q HA -0.022 4.314 4.340 -0.007 0.000 0.203 99 Q C 1.121 177.156 176.000 0.058 0.000 0.933 99 Q CA 0.595 56.413 55.803 0.025 0.000 0.901 99 Q CB -0.027 28.730 28.738 0.031 0.000 1.007 99 Q HN 0.819 nan 8.270 nan 0.000 0.495 100 K N 0.131 120.585 120.400 0.090 0.000 3.022 100 K HA 0.301 4.617 4.320 -0.007 0.000 0.178 100 K C -2.310 174.397 176.600 0.178 0.000 1.089 100 K CA -1.332 55.040 56.287 0.142 0.000 0.916 100 K CB 1.094 33.695 32.500 0.169 0.000 1.159 100 K HN -0.252 nan 8.250 nan 0.000 0.592 101 P HA -0.233 nan 4.420 nan 0.000 0.216 101 P C 1.117 178.471 177.300 0.090 0.000 1.153 101 P CA 1.235 64.361 63.100 0.044 0.000 0.858 101 P CB 0.150 31.940 31.700 0.150 0.000 0.789 102 L N -0.551 120.784 121.223 0.187 0.000 2.191 102 L HA -0.156 4.180 4.340 -0.007 0.000 0.212 102 L C 2.168 179.117 176.870 0.132 0.000 1.103 102 L CA 1.462 56.426 54.840 0.206 0.000 0.769 102 L CB -1.058 41.098 42.059 0.162 0.000 0.908 102 L HN -0.043 nan 8.230 nan 0.000 0.438 103 D N -0.679 119.774 120.400 0.088 0.000 2.117 103 D HA -0.170 4.466 4.640 -0.007 0.000 0.198 103 D C 2.093 178.314 176.300 -0.132 0.000 0.982 103 D CA 1.378 55.362 54.000 -0.025 0.000 0.828 103 D CB -0.167 40.587 40.800 -0.076 0.000 0.967 103 D HN 0.298 nan 8.370 nan 0.000 0.464 104 Y N -0.010 120.224 120.300 -0.110 0.000 2.200 104 Y HA -0.156 4.390 4.550 -0.007 0.000 0.290 104 Y C 2.324 178.149 175.900 -0.125 0.000 1.137 104 Y CA 1.027 59.028 58.100 -0.165 0.000 1.163 104 Y CB -0.739 37.538 38.460 -0.305 0.000 0.988 104 Y HN 0.105 nan 8.280 nan 0.000 0.518 105 Y N -0.618 119.799 120.300 0.195 0.000 2.224 105 Y HA -0.267 4.279 4.550 -0.007 0.000 0.289 105 Y C 2.735 178.685 175.900 0.084 0.000 1.146 105 Y CA 1.317 59.501 58.100 0.140 0.000 1.182 105 Y CB -0.233 38.312 38.460 0.143 0.000 0.983 105 Y HN -0.018 nan 8.280 nan 0.000 0.524 106 R N 0.309 120.917 120.500 0.180 0.000 2.055 106 R HA -0.125 4.210 4.340 -0.007 0.000 0.228 106 R C 2.062 178.397 176.300 0.057 0.000 1.143 106 R CA 1.758 57.917 56.100 0.099 0.000 0.945 106 R CB -0.621 29.715 30.300 0.059 0.000 0.841 106 R HN 0.150 nan 8.270 nan 0.000 0.429 107 V N 2.033 121.945 119.914 -0.003 0.000 2.295 107 V HA -0.232 3.884 4.120 -0.007 0.000 0.246 107 V C 1.883 178.001 176.094 0.041 0.000 1.049 107 V CA 2.054 64.339 62.300 -0.025 0.000 1.024 107 V CB -0.672 31.066 31.823 -0.140 0.000 0.648 107 V HN 0.422 nan 8.190 nan 0.000 0.447 108 N N -0.126 118.611 118.700 0.062 0.000 2.148 108 N HA -0.048 4.688 4.740 -0.007 0.000 0.186 108 N C 1.564 177.166 175.510 0.153 0.000 1.031 108 N CA 1.045 54.173 53.050 0.130 0.000 0.848 108 N CB -0.557 38.014 38.487 0.141 0.000 1.005 108 N HN 0.308 nan 8.380 nan 0.000 0.427 109 L N 1.024 122.351 121.223 0.174 0.000 1.993 109 L HA -0.053 4.282 4.340 -0.007 0.000 0.206 109 L C 2.418 179.337 176.870 0.082 0.000 1.074 109 L CA 2.023 56.955 54.840 0.152 0.000 0.746 109 L CB -1.534 40.684 42.059 0.264 0.000 0.896 109 L HN 0.384 nan 8.230 nan 0.000 0.435 110 T N -3.027 111.579 114.554 0.086 0.000 2.833 110 T HA -0.094 4.251 4.350 -0.007 0.000 0.269 110 T C 1.954 176.671 174.700 0.029 0.000 1.054 110 T CA 1.079 63.203 62.100 0.041 0.000 1.135 110 T CB -1.327 67.564 68.868 0.039 0.000 0.869 110 T HN 0.391 nan 8.240 nan 0.000 0.466 111 G N 0.965 109.798 108.800 0.055 0.000 2.418 111 G HA2 -0.154 3.802 3.960 -0.007 0.000 0.217 111 G HA3 -0.154 3.802 3.960 -0.007 0.000 0.217 111 G C 1.724 176.642 174.900 0.031 0.000 1.158 111 G CA 1.352 46.486 45.100 0.057 0.000 0.771 111 G HN 0.552 nan 8.290 nan 0.000 0.545 112 T N 1.082 115.670 114.554 0.057 0.000 2.857 112 T HA 0.058 4.403 4.350 -0.007 0.000 0.266 112 T C 2.384 177.014 174.700 -0.116 0.000 1.048 112 T CA 0.528 62.606 62.100 -0.037 0.000 1.139 112 T CB -0.070 68.816 68.868 0.030 0.000 0.874 112 T HN 0.228 nan 8.240 nan 0.000 0.455 113 I N 1.211 121.731 120.570 -0.083 0.000 2.208 113 I HA -0.255 3.911 4.170 -0.007 0.000 0.245 113 I C 2.835 178.897 176.117 -0.091 0.000 1.097 113 I CA 1.474 62.713 61.300 -0.103 0.000 1.363 113 I CB -0.372 37.582 38.000 -0.077 0.000 1.051 113 I HN 0.306 nan 8.210 nan 0.000 0.413 114 Q N 0.979 120.740 119.800 -0.064 0.000 2.050 114 Q HA -0.267 4.069 4.340 -0.007 0.000 0.202 114 Q C 2.303 178.252 176.000 -0.084 0.000 0.980 114 Q CA 1.841 57.611 55.803 -0.055 0.000 0.840 114 Q CB -0.174 28.549 28.738 -0.026 0.000 0.898 114 Q HN 0.438 nan 8.270 nan 0.000 0.424 115 L N 0.422 121.580 121.223 -0.110 0.000 2.046 115 L HA -0.154 4.181 4.340 -0.007 0.000 0.208 115 L C 2.039 178.822 176.870 -0.146 0.000 1.077 115 L CA 1.654 56.405 54.840 -0.147 0.000 0.747 115 L CB -0.456 41.454 42.059 -0.248 0.000 0.896 115 L HN 0.354 nan 8.230 nan 0.000 0.432 116 L N -0.680 120.469 121.223 -0.125 0.000 2.046 116 L HA -0.204 4.131 4.340 -0.007 0.000 0.208 116 L C 2.591 179.458 176.870 -0.005 0.000 1.077 116 L CA 1.504 56.308 54.840 -0.060 0.000 0.747 116 L CB -0.645 41.300 42.059 -0.190 0.000 0.896 116 L HN 0.378 nan 8.230 nan 0.000 0.432 117 E N 0.272 120.437 120.200 -0.059 0.000 2.051 117 E HA -0.229 4.117 4.350 -0.007 0.000 0.192 117 E C 2.281 178.851 176.600 -0.050 0.000 0.991 117 E CA 1.322 57.700 56.400 -0.037 0.000 0.799 117 E CB -0.124 29.548 29.700 -0.047 0.000 0.748 117 E HN 0.504 nan 8.360 nan 0.000 0.449 118 I N 0.628 121.123 120.570 -0.125 0.000 2.286 118 I HA -0.283 3.883 4.170 -0.007 0.000 0.248 118 I C 2.520 178.421 176.117 -0.359 0.000 1.115 118 I CA 0.941 62.116 61.300 -0.208 0.000 1.392 118 I CB -0.155 37.659 38.000 -0.311 0.000 1.065 118 I HN 0.154 nan 8.210 nan 0.000 0.418 119 M N 0.276 119.631 119.600 -0.409 0.000 2.067 119 M HA -0.260 4.216 4.480 -0.007 0.000 0.260 119 M C 2.447 178.720 176.300 -0.044 0.000 1.069 119 M CA 1.885 57.018 55.300 -0.278 0.000 1.117 119 M CB -0.412 32.215 32.600 0.044 0.000 1.334 119 M HN 0.068 nan 8.290 nan 0.000 0.407 120 K N 0.458 120.913 120.400 0.092 0.000 2.020 120 K HA -0.201 4.115 4.320 -0.007 0.000 0.212 120 K C 1.893 178.492 176.600 -0.002 0.000 1.050 120 K CA 1.806 58.157 56.287 0.106 0.000 0.929 120 K CB -0.223 32.404 32.500 0.210 0.000 0.714 120 K HN 0.312 nan 8.250 nan 0.000 0.443 121 A N 0.360 123.163 122.820 -0.029 0.000 1.978 121 A HA -0.181 4.135 4.320 -0.007 0.000 0.220 121 A C 1.219 178.642 177.584 -0.268 0.000 1.170 121 A CA 1.784 53.738 52.037 -0.138 0.000 0.636 121 A CB -0.703 18.199 19.000 -0.163 0.000 0.810 121 A HN 0.525 nan 8.150 nan 0.000 0.448 122 H N -1.653 117.386 119.070 -0.052 0.000 2.517 122 H HA 0.390 4.941 4.556 -0.009 0.000 0.282 122 H C 1.392 176.741 175.328 0.035 0.000 1.023 122 H CA 0.384 56.450 56.048 0.030 0.000 1.169 122 H CB 0.118 29.967 29.762 0.145 0.000 1.454 122 H HN 0.573 nan 8.280 nan 0.000 0.556 123 G N 0.686 109.504 108.800 0.030 0.000 2.198 123 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.260 123 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.260 123 G C -0.236 174.640 174.900 -0.039 0.000 1.025 123 G CA 0.435 45.519 45.100 -0.025 0.000 0.769 123 G HN 0.262 nan 8.290 nan 0.000 0.507 124 V N -0.026 119.874 119.914 -0.024 0.000 2.311 124 V HA 0.489 4.605 4.120 -0.007 0.000 0.275 124 V C 0.570 176.449 176.094 -0.360 0.000 1.022 124 V CA -0.282 62.004 62.300 -0.024 0.000 0.830 124 V CB 1.458 33.448 31.823 0.278 0.000 1.012 124 V HN 0.331 nan 8.190 nan 0.000 0.452 125 K N 3.389 123.446 120.400 -0.571 0.000 3.084 125 K HA 0.379 4.695 4.320 -0.007 0.000 0.210 125 K C -0.372 175.874 176.600 -0.590 0.000 1.137 125 K CA -0.295 55.199 56.287 -1.322 0.000 1.010 125 K CB 0.437 31.985 32.500 -1.587 0.000 0.806 125 K HN 0.494 nan 8.250 nan 0.000 0.460 126 N N 1.782 120.370 118.700 -0.187 0.000 2.448 126 N HA 0.311 5.047 4.740 -0.007 0.000 0.279 126 N C -1.657 173.929 175.510 0.127 0.000 1.025 126 N CA -0.534 52.534 53.050 0.030 0.000 0.898 126 N CB 2.191 40.691 38.487 0.021 0.000 1.303 126 N HN 0.065 nan 8.380 nan 0.000 0.495 127 L N 1.995 123.340 121.223 0.204 0.000 2.388 127 L HA 0.633 4.969 4.340 -0.007 0.000 0.264 127 L C -1.431 175.522 176.870 0.139 0.000 0.998 127 L CA -0.726 54.228 54.840 0.189 0.000 0.817 127 L CB 2.175 44.392 42.059 0.264 0.000 1.338 127 L HN 0.176 nan 8.230 nan 0.000 0.414 128 V N 4.774 124.753 119.914 0.108 0.000 2.378 128 V HA 0.434 4.550 4.120 -0.007 0.000 0.288 128 V C -0.772 175.385 176.094 0.104 0.000 1.016 128 V CA -0.387 61.956 62.300 0.071 0.000 0.840 128 V CB 1.203 33.038 31.823 0.021 0.000 0.994 128 V HN 0.649 nan 8.190 nan 0.000 0.431 129 F N 3.309 123.216 119.950 -0.073 0.000 2.458 129 F HA 0.531 5.053 4.527 -0.007 0.000 0.336 129 F C 0.680 176.357 175.800 -0.205 0.000 1.114 129 F CA -0.270 57.668 58.000 -0.103 0.000 0.987 129 F CB 1.789 40.746 39.000 -0.070 0.000 1.130 129 F HN 0.414 nan 8.300 nan 0.000 0.458 130 S N 4.553 119.532 115.700 -1.201 0.000 2.423 130 S HA 0.168 4.634 4.470 -0.007 0.000 0.302 130 S C 0.016 173.639 174.600 -1.629 0.000 1.143 130 S CA -0.294 57.188 58.200 -1.196 0.000 1.080 130 S CB 0.600 63.425 63.200 -0.625 0.000 1.081 130 S HN 0.669 nan 8.310 nan 0.000 0.522 131 S N 2.295 117.252 115.700 -1.239 0.000 2.718 131 S HA 0.813 5.279 4.470 -0.007 0.000 0.292 131 S C -0.138 174.078 174.600 -0.638 0.000 1.125 131 S CA -0.551 57.199 58.200 -0.750 0.000 1.013 131 S CB 1.430 64.437 63.200 -0.321 0.000 1.192 131 S HN 0.635 nan 8.310 nan 0.000 0.535 132 S N -0.928 114.531 115.700 -0.402 0.000 2.550 132 S HA 0.608 5.074 4.470 -0.007 0.000 0.270 132 S C 0.343 174.723 174.600 -0.368 0.000 1.145 132 S CA 0.028 58.041 58.200 -0.311 0.000 0.852 132 S CB 0.890 63.990 63.200 -0.166 0.000 1.119 132 S HN 1.080 nan 8.310 nan 0.000 0.465 133 A N 1.770 124.305 122.820 -0.475 0.000 2.178 133 A HA 0.024 4.339 4.320 -0.007 0.000 0.218 133 A C 2.037 179.439 177.584 -0.302 0.000 1.157 133 A CA 2.161 53.860 52.037 -0.565 0.000 0.689 133 A CB -1.487 16.751 19.000 -1.270 0.000 0.787 133 A HN 1.380 nan 8.150 nan 0.000 0.465 134 T N -1.607 112.804 114.554 -0.237 0.000 2.929 134 T HA -0.129 4.217 4.350 -0.007 0.000 0.271 134 T C 1.679 176.262 174.700 -0.195 0.000 1.085 134 T CA 1.397 63.405 62.100 -0.152 0.000 1.125 134 T CB -1.226 67.612 68.868 -0.050 0.000 0.874 134 T HN 0.831 nan 8.240 nan 0.000 0.494 135 V N -1.473 118.267 119.914 -0.290 0.000 2.720 135 V HA -0.097 4.019 4.120 -0.007 0.000 0.256 135 V C 2.166 178.084 176.094 -0.294 0.000 1.082 135 V CA 0.962 63.088 62.300 -0.291 0.000 1.101 135 V CB -1.644 30.027 31.823 -0.253 0.000 0.693 135 V HN 0.560 nan 8.190 nan 0.000 0.479 136 Y N 2.240 122.436 120.300 -0.173 0.000 2.509 136 Y HA 0.384 4.930 4.550 -0.007 0.000 0.293 136 Y C 1.994 177.808 175.900 -0.144 0.000 1.133 136 Y CA 0.677 58.675 58.100 -0.171 0.000 1.283 136 Y CB -0.448 37.783 38.460 -0.382 0.000 1.001 136 Y HN 0.624 nan 8.280 nan 0.000 0.555 137 G N 0.841 109.618 108.800 -0.038 0.000 2.645 137 G HA2 -0.357 3.598 3.960 -0.007 0.000 0.239 137 G HA3 -0.357 3.598 3.960 -0.007 0.000 0.239 137 G C -0.666 174.212 174.900 -0.036 0.000 1.331 137 G CA -0.312 44.758 45.100 -0.049 0.000 0.890 137 G HN 0.366 nan 8.290 nan 0.000 0.572 138 N N 2.063 120.750 118.700 -0.022 0.000 2.438 138 N HA 0.446 5.182 4.740 -0.007 0.000 0.267 138 N C -1.959 173.542 175.510 -0.015 0.000 1.222 138 N CA -0.934 52.102 53.050 -0.023 0.000 0.930 138 N CB 0.394 38.880 38.487 -0.003 0.000 1.083 138 N HN 0.415 nan 8.380 nan 0.000 0.476 139 P HA -0.042 nan 4.420 nan 0.000 0.261 139 P C -0.143 177.183 177.300 0.043 0.000 1.173 139 P CA 0.408 63.421 63.100 -0.146 0.000 0.760 139 P CB 0.432 31.975 31.700 -0.260 0.000 0.783 140 Q N 1.581 121.544 119.800 0.272 0.000 2.396 140 Q HA 0.086 4.422 4.340 -0.007 0.000 0.209 140 Q C -0.107 176.000 176.000 0.178 0.000 0.906 140 Q CA 0.521 56.403 55.803 0.130 0.000 0.927 140 Q CB 0.089 28.832 28.738 0.009 0.000 1.069 140 Q HN 0.665 nan 8.270 nan 0.000 0.523 141 Y N -3.256 117.119 120.300 0.125 0.000 2.741 141 Y HA 0.629 5.175 4.550 -0.007 0.000 0.339 141 Y C -1.829 174.036 175.900 -0.058 0.000 1.226 141 Y CA -1.572 56.544 58.100 0.028 0.000 1.072 141 Y CB 0.968 39.440 38.460 0.021 0.000 1.331 141 Y HN -0.261 nan 8.280 nan 0.000 0.453 142 L N 2.383 123.694 121.223 0.146 0.000 2.424 142 L HA 0.679 5.014 4.340 -0.007 0.000 0.258 142 L C -2.388 174.495 176.870 0.020 0.000 0.995 142 L CA -2.004 52.759 54.840 -0.129 0.000 0.821 142 L CB 2.605 44.423 42.059 -0.402 0.000 1.383 142 L HN 0.611 nan 8.230 nan 0.000 0.410 143 P HA 0.228 nan 4.420 nan 0.000 0.274 143 P C -1.037 176.142 177.300 -0.203 0.000 1.256 143 P CA -0.412 62.496 63.100 -0.320 0.000 0.795 143 P CB 0.675 32.329 31.700 -0.077 0.000 1.038 144 L N 1.972 122.976 121.223 -0.365 0.000 2.325 144 L HA 0.186 4.521 4.340 -0.007 0.000 0.284 144 L C 0.863 177.565 176.870 -0.280 0.000 1.089 144 L CA -0.456 54.078 54.840 -0.510 0.000 0.836 144 L CB -0.044 41.541 42.059 -0.789 0.000 1.184 144 L HN 0.447 nan 8.230 nan 0.000 0.444 145 D N 1.281 121.621 120.400 -0.101 0.000 2.387 145 D HA 0.127 4.763 4.640 -0.007 0.000 0.255 145 D C 0.575 176.948 176.300 0.123 0.000 1.081 145 D CA -0.761 53.278 54.000 0.066 0.000 0.994 145 D CB 0.978 41.871 40.800 0.155 0.000 1.127 145 D HN 0.284 nan 8.370 nan 0.000 0.513 146 E N -0.083 120.257 120.200 0.233 0.000 2.267 146 E HA -0.072 4.274 4.350 -0.007 0.000 0.197 146 E C 1.728 178.514 176.600 0.309 0.000 0.998 146 E CA 1.545 58.138 56.400 0.322 0.000 0.830 146 E CB -0.356 29.477 29.700 0.223 0.000 0.751 146 E HN 0.572 nan 8.360 nan 0.000 0.491 147 A N 0.637 123.601 122.820 0.240 0.000 2.167 147 A HA -0.104 4.212 4.320 -0.007 0.000 0.214 147 A C 0.938 178.680 177.584 0.264 0.000 1.151 147 A CA 0.166 52.333 52.037 0.217 0.000 0.735 147 A CB -0.502 18.595 19.000 0.161 0.000 0.802 147 A HN 0.284 nan 8.150 nan 0.000 0.467 148 H N 1.222 120.389 119.070 0.160 0.000 2.972 148 H HA 0.128 4.680 4.556 -0.007 0.000 0.343 148 H C -2.446 172.975 175.328 0.154 0.000 1.054 148 H CA -1.384 54.678 56.048 0.023 0.000 1.412 148 H CB 0.576 30.036 29.762 -0.503 0.000 1.385 148 H HN 0.062 nan 8.280 nan 0.000 0.600 149 P HA -0.021 nan 4.420 nan 0.000 0.266 149 P C -0.565 176.877 177.300 0.235 0.000 1.193 149 P CA 0.269 63.399 63.100 0.049 0.000 0.770 149 P CB 0.404 32.036 31.700 -0.113 0.000 0.836 150 T N -1.038 113.566 114.554 0.083 0.000 2.924 150 T HA 0.774 5.119 4.350 -0.007 0.000 0.291 150 T C 0.122 174.516 174.700 -0.510 0.000 1.045 150 T CA -0.172 61.880 62.100 -0.080 0.000 1.015 150 T CB 1.625 70.517 68.868 0.041 0.000 1.103 150 T HN 0.775 nan 8.240 nan 0.000 0.496 151 G N -0.556 107.644 108.800 -1.000 0.000 2.663 151 G HA2 0.377 4.333 3.960 -0.007 0.000 0.686 151 G HA3 0.377 4.333 3.960 -0.007 0.000 0.686 151 G C 0.559 175.111 174.900 -0.581 0.000 1.288 151 G CA 0.238 44.416 45.100 -1.537 0.000 0.836 151 G HN 2.485 nan 8.290 nan 0.000 0.584 152 G N -2.154 106.412 108.800 -0.390 0.000 2.136 152 G HA2 0.005 3.961 3.960 -0.007 0.000 0.242 152 G HA3 0.005 3.961 3.960 -0.007 0.000 0.242 152 G C 0.985 175.791 174.900 -0.156 0.000 0.989 152 G CA 0.921 45.910 45.100 -0.186 0.000 0.682 152 G HN 1.904 nan 8.290 nan 0.000 0.522 153 C N 0.519 119.697 119.300 -0.203 0.000 2.700 153 C HA 0.486 4.942 4.460 -0.007 0.000 0.397 153 C C 2.443 177.376 174.990 -0.095 0.000 1.301 153 C CA 0.671 59.596 59.018 -0.154 0.000 2.219 153 C CB 0.716 28.345 27.740 -0.186 0.000 2.699 153 C HN 0.712 nan 8.230 nan 0.000 0.669 154 T N 0.041 114.551 114.554 -0.073 0.000 2.939 154 T HA -0.001 4.345 4.350 -0.007 0.000 0.254 154 T C 0.543 175.213 174.700 -0.051 0.000 1.041 154 T CA 0.666 62.737 62.100 -0.049 0.000 1.142 154 T CB -0.219 68.627 68.868 -0.037 0.000 0.874 154 T HN 0.882 nan 8.240 nan 0.000 0.452 155 N N 1.023 119.682 118.700 -0.068 0.000 2.531 155 N HA 0.295 5.031 4.740 -0.007 0.000 0.290 155 N C -2.737 172.696 175.510 -0.128 0.000 1.257 155 N CA -2.052 50.943 53.050 -0.091 0.000 0.863 155 N CB 1.918 40.343 38.487 -0.104 0.000 1.320 155 N HN -0.213 nan 8.380 nan 0.000 0.538 156 P HA -0.122 nan 4.420 nan 0.000 0.220 156 P C 1.175 178.266 177.300 -0.348 0.000 1.148 156 P CA 1.089 64.016 63.100 -0.290 0.000 0.803 156 P CB -0.155 31.291 31.700 -0.423 0.000 0.782 157 Y N 0.526 120.537 120.300 -0.482 0.000 2.163 157 Y HA -0.100 4.446 4.550 -0.007 0.000 0.288 157 Y C 2.454 178.261 175.900 -0.155 0.000 1.136 157 Y CA 2.085 59.997 58.100 -0.313 0.000 1.147 157 Y CB -0.988 37.273 38.460 -0.330 0.000 0.987 157 Y HN -0.116 nan 8.280 nan 0.000 0.509 158 G N 0.259 108.890 108.800 -0.282 0.000 2.408 158 G HA2 -0.214 3.741 3.960 -0.007 0.000 0.217 158 G HA3 -0.214 3.741 3.960 -0.007 0.000 0.217 158 G C 1.626 176.333 174.900 -0.321 0.000 1.150 158 G CA 0.752 45.646 45.100 -0.343 0.000 0.776 158 G HN 0.351 nan 8.290 nan 0.000 0.542 159 K N 0.890 121.106 120.400 -0.307 0.000 2.097 159 K HA -0.105 4.211 4.320 -0.007 0.000 0.206 159 K C 3.028 179.230 176.600 -0.663 0.000 1.049 159 K CA 1.477 57.464 56.287 -0.500 0.000 0.933 159 K CB -0.159 32.075 32.500 -0.443 0.000 0.717 159 K HN 0.472 nan 8.250 nan 0.000 0.442 160 S N 1.222 116.741 115.700 -0.302 0.000 2.368 160 S HA -0.126 4.340 4.470 -0.007 0.000 0.225 160 S C 1.850 176.390 174.600 -0.099 0.000 1.030 160 S CA 0.922 59.076 58.200 -0.077 0.000 0.999 160 S CB -0.084 63.140 63.200 0.041 0.000 0.844 160 S HN 0.105 nan 8.310 nan 0.000 0.459 161 K N 0.680 120.952 120.400 -0.213 0.000 2.057 161 K HA 0.056 4.372 4.320 -0.007 0.000 0.206 161 K C 1.810 178.400 176.600 -0.017 0.000 1.050 161 K CA 1.110 57.339 56.287 -0.097 0.000 0.935 161 K CB -0.872 31.459 32.500 -0.281 0.000 0.715 161 K HN 0.553 nan 8.250 nan 0.000 0.439 162 F N 1.436 121.253 119.950 -0.222 0.000 2.102 162 F HA -0.185 4.338 4.527 -0.006 0.000 0.298 162 F C 1.881 177.703 175.800 0.036 0.000 1.105 162 F CA 1.190 59.109 58.000 -0.136 0.000 1.239 162 F CB -0.340 38.548 39.000 -0.188 0.000 0.991 162 F HN -0.156 nan 8.300 nan 0.000 0.474 163 F N 0.784 120.572 119.950 -0.271 0.000 2.161 163 F HA -0.173 4.350 4.527 -0.007 0.000 0.300 163 F C 2.403 177.995 175.800 -0.347 0.000 1.089 163 F CA 0.959 58.745 58.000 -0.356 0.000 1.282 163 F CB -1.574 37.348 39.000 -0.131 0.000 1.010 163 F HN 0.041 nan 8.300 nan 0.000 0.485 164 I N -0.111 120.404 120.570 -0.091 0.000 2.179 164 I HA -0.256 3.910 4.170 -0.007 0.000 0.242 164 I C 2.343 178.228 176.117 -0.388 0.000 1.088 164 I CA 1.322 62.453 61.300 -0.282 0.000 1.357 164 I CB -0.514 37.244 38.000 -0.403 0.000 1.051 164 I HN 0.129 nan 8.210 nan 0.000 0.409 165 E N 0.570 120.594 120.200 -0.293 0.000 2.058 165 E HA -0.236 4.110 4.350 -0.007 0.000 0.194 165 E C 2.136 178.559 176.600 -0.295 0.000 0.997 165 E CA 1.167 57.417 56.400 -0.250 0.000 0.801 165 E CB -0.089 29.528 29.700 -0.137 0.000 0.746 165 E HN 0.420 nan 8.360 nan 0.000 0.450 166 E N 0.446 120.411 120.200 -0.393 0.000 2.085 166 E HA -0.184 4.162 4.350 -0.007 0.000 0.194 166 E C 2.082 178.506 176.600 -0.294 0.000 0.994 166 E CA 1.057 57.236 56.400 -0.370 0.000 0.801 166 E CB -0.263 29.134 29.700 -0.505 0.000 0.743 166 E HN 0.366 nan 8.360 nan 0.000 0.453 167 M N 0.012 119.432 119.600 -0.300 0.000 2.086 167 M HA -0.144 4.332 4.480 -0.007 0.000 0.261 167 M C 2.435 178.544 176.300 -0.318 0.000 1.067 167 M CA 1.338 56.466 55.300 -0.287 0.000 1.116 167 M CB -0.374 32.060 32.600 -0.276 0.000 1.348 167 M HN 0.054 nan 8.290 nan 0.000 0.407 168 I N -0.675 119.685 120.570 -0.349 0.000 2.286 168 I HA -0.281 3.885 4.170 -0.007 0.000 0.248 168 I C 2.598 178.541 176.117 -0.290 0.000 1.115 168 I CA 1.144 62.222 61.300 -0.370 0.000 1.392 168 I CB -0.471 37.315 38.000 -0.357 0.000 1.065 168 I HN 0.266 nan 8.210 nan 0.000 0.418 169 R N 0.775 121.137 120.500 -0.230 0.000 2.091 169 R HA -0.182 4.154 4.340 -0.007 0.000 0.238 169 R C 1.886 178.085 176.300 -0.168 0.000 1.136 169 R CA 1.839 57.838 56.100 -0.169 0.000 0.959 169 R CB -0.407 29.804 30.300 -0.148 0.000 0.856 169 R HN 0.384 nan 8.270 nan 0.000 0.437 170 D N 0.751 121.036 120.400 -0.192 0.000 2.117 170 D HA -0.158 4.477 4.640 -0.007 0.000 0.197 170 D C 1.848 178.029 176.300 -0.197 0.000 0.987 170 D CA 0.725 54.621 54.000 -0.173 0.000 0.829 170 D CB -0.297 40.397 40.800 -0.176 0.000 0.961 170 D HN 0.065 nan 8.370 nan 0.000 0.460 171 L N 0.653 121.703 121.223 -0.289 0.000 2.042 171 L HA -0.167 4.169 4.340 -0.007 0.000 0.210 171 L C 2.132 178.816 176.870 -0.309 0.000 1.076 171 L CA 1.622 56.227 54.840 -0.390 0.000 0.749 171 L CB -0.551 41.099 42.059 -0.682 0.000 0.893 171 L HN 0.049 nan 8.230 nan 0.000 0.432 172 C N -0.971 118.183 119.300 -0.242 0.000 2.435 172 C HA -0.109 4.346 4.460 -0.007 0.000 0.279 172 C C 2.733 177.706 174.990 -0.030 0.000 1.321 172 C CA 0.818 59.788 59.018 -0.080 0.000 1.752 172 C CB -0.762 26.951 27.740 -0.045 0.000 1.959 172 C HN 0.677 nan 8.230 nan 0.000 0.500 173 Q N 1.635 121.396 119.800 -0.065 0.000 2.079 173 Q HA -0.023 4.313 4.340 -0.007 0.000 0.200 173 Q C 2.165 178.147 176.000 -0.029 0.000 0.974 173 Q CA 2.328 58.106 55.803 -0.042 0.000 0.840 173 Q CB -0.490 28.212 28.738 -0.060 0.000 0.898 173 Q HN 0.584 nan 8.270 nan 0.000 0.430 174 A N -0.269 122.522 122.820 -0.047 0.000 1.929 174 A HA -0.030 4.286 4.320 -0.007 0.000 0.216 174 A C 0.523 178.116 177.584 0.015 0.000 1.176 174 A CA 1.245 53.266 52.037 -0.028 0.000 0.628 174 A CB -0.100 18.869 19.000 -0.053 0.000 0.816 174 A HN 0.388 nan 8.150 nan 0.000 0.444 175 D N -1.009 119.421 120.400 0.050 0.000 2.440 175 D HA 0.322 4.958 4.640 -0.007 0.000 0.252 175 D C 0.351 176.750 176.300 0.165 0.000 1.180 175 D CA -0.525 53.557 54.000 0.136 0.000 0.894 175 D CB 0.841 41.794 40.800 0.254 0.000 1.111 175 D HN -0.162 nan 8.370 nan 0.000 0.544 176 K N 1.336 121.797 120.400 0.102 0.000 2.515 176 K HA -0.036 4.280 4.320 -0.007 0.000 0.196 176 K C 1.628 178.288 176.600 0.100 0.000 1.038 176 K CA 0.811 57.152 56.287 0.089 0.000 0.967 176 K CB -0.697 31.835 32.500 0.054 0.000 0.780 176 K HN 0.595 nan 8.250 nan 0.000 0.483 177 T N -3.576 111.041 114.554 0.106 0.000 3.067 177 T HA -0.028 4.318 4.350 -0.007 0.000 0.261 177 T C 0.663 175.383 174.700 0.034 0.000 1.110 177 T CA -0.338 61.787 62.100 0.042 0.000 1.113 177 T CB -0.143 68.713 68.868 -0.021 0.000 0.917 177 T HN 0.062 nan 8.240 nan 0.000 0.499 178 W N 2.636 123.935 121.300 -0.002 0.000 2.202 178 W HA 0.493 5.150 4.660 -0.005 0.000 0.332 178 W C 0.014 176.535 176.519 0.003 0.000 1.263 178 W CA -0.580 56.764 57.345 -0.002 0.000 1.223 178 W CB 0.523 29.971 29.460 -0.020 0.000 1.128 178 W HN 0.054 nan 8.180 nan 0.000 0.573 179 N N 2.021 120.885 118.700 0.273 0.000 2.296 179 N HA 0.662 5.398 4.740 -0.007 0.000 0.294 179 N C -1.210 174.442 175.510 0.236 0.000 1.033 179 N CA -0.508 52.656 53.050 0.189 0.000 0.839 179 N CB 1.601 40.154 38.487 0.110 0.000 1.395 179 N HN 0.363 nan 8.380 nan 0.000 0.479 180 V N 0.260 120.275 119.914 0.169 0.000 2.711 180 V HA 0.512 4.628 4.120 -0.007 0.000 0.304 180 V C -0.727 175.415 176.094 0.080 0.000 1.097 180 V CA -0.765 61.618 62.300 0.139 0.000 0.906 180 V CB 2.172 34.052 31.823 0.094 0.000 1.015 180 V HN 0.274 nan 8.190 nan 0.000 0.427 181 V N 6.066 126.032 119.914 0.087 0.000 2.357 181 V HA 0.543 4.659 4.120 -0.007 0.000 0.284 181 V C -0.028 176.098 176.094 0.054 0.000 1.018 181 V CA -0.612 61.730 62.300 0.070 0.000 0.841 181 V CB 1.165 33.057 31.823 0.114 0.000 0.991 181 V HN 0.715 nan 8.190 nan 0.000 0.437 182 L N 6.550 127.779 121.223 0.010 0.000 2.257 182 L HA 0.571 4.907 4.340 -0.007 0.000 0.290 182 L C -0.602 176.246 176.870 -0.036 0.000 1.044 182 L CA -0.341 54.519 54.840 0.034 0.000 0.810 182 L CB 0.908 42.989 42.059 0.036 0.000 1.193 182 L HN 0.414 nan 8.230 nan 0.000 0.425 183 L N 4.562 125.717 121.223 -0.113 0.000 2.298 183 L HA 0.481 4.817 4.340 -0.007 0.000 0.284 183 L C 0.122 176.843 176.870 -0.248 0.000 1.013 183 L CA -0.508 54.269 54.840 -0.104 0.000 0.824 183 L CB 1.355 43.370 42.059 -0.073 0.000 1.221 183 L HN 0.559 nan 8.230 nan 0.000 0.418 184 R N 3.225 123.686 120.500 -0.065 0.000 2.296 184 R HA 0.308 4.644 4.340 -0.007 0.000 0.327 184 R C -1.046 175.315 176.300 0.101 0.000 1.137 184 R CA -0.618 55.413 56.100 -0.115 0.000 1.020 184 R CB 0.197 30.459 30.300 -0.062 0.000 1.110 184 R HN 0.328 nan 8.270 nan 0.000 0.499 185 Y N 2.052 122.351 120.300 -0.002 0.000 2.379 185 Y HA 0.089 4.634 4.550 -0.007 0.000 0.337 185 Y C 1.068 176.996 175.900 0.047 0.000 1.238 185 Y CA -0.738 57.428 58.100 0.110 0.000 1.405 185 Y CB 0.105 38.615 38.460 0.083 0.000 1.310 185 Y HN 0.358 nan 8.280 nan 0.000 0.569 186 F N 0.375 120.468 119.950 0.240 0.000 2.562 186 F HA 0.213 4.736 4.527 -0.007 0.000 0.202 186 F C 0.396 176.261 175.800 0.109 0.000 1.177 186 F CA -0.362 57.721 58.000 0.139 0.000 0.937 186 F CB 0.027 39.090 39.000 0.104 0.000 1.520 186 F HN 0.267 nan 8.300 nan 0.000 0.667 187 N N 1.127 119.969 118.700 0.236 0.000 2.816 187 N HA 0.288 5.024 4.740 -0.007 0.000 0.236 187 N C -2.822 172.830 175.510 0.236 0.000 1.076 187 N CA -1.556 51.577 53.050 0.138 0.000 0.902 187 N CB 0.695 39.100 38.487 -0.137 0.000 1.149 187 N HN -0.126 nan 8.380 nan 0.000 0.506 188 P HA 0.102 nan 4.420 nan 0.000 0.268 188 P C -0.088 177.361 177.300 0.249 0.000 1.204 188 P CA 0.086 63.281 63.100 0.158 0.000 0.768 188 P CB 1.150 32.855 31.700 0.008 0.000 0.842 189 T N 0.852 115.505 114.554 0.165 0.000 2.787 189 T HA 0.680 5.026 4.350 -0.007 0.000 0.297 189 T C -0.429 174.212 174.700 -0.099 0.000 1.221 189 T CA 0.472 62.647 62.100 0.126 0.000 1.006 189 T CB 0.970 69.904 68.868 0.110 0.000 1.328 189 T HN 0.719 nan 8.240 nan 0.000 0.509 190 G N 0.496 109.214 108.800 -0.136 0.000 2.698 190 G HA2 0.459 4.415 3.960 -0.007 0.000 0.225 190 G HA3 0.459 4.415 3.960 -0.007 0.000 0.225 190 G C -0.383 174.402 174.900 -0.190 0.000 1.345 190 G CA -0.196 44.696 45.100 -0.348 0.000 0.871 190 G HN 1.764 nan 8.290 nan 0.000 0.540 191 A N -1.628 121.108 122.820 -0.139 0.000 2.599 191 A HA 0.749 5.064 4.320 -0.007 0.000 0.290 191 A C -0.225 177.545 177.584 0.310 0.000 1.101 191 A CA 0.437 52.525 52.037 0.085 0.000 0.674 191 A CB 0.963 19.991 19.000 0.047 0.000 1.277 191 A HN 1.904 nan 8.150 nan 0.000 0.419 192 H N 0.750 120.057 119.070 0.395 0.000 2.972 192 H HA 0.203 4.755 4.556 -0.007 0.000 0.343 192 H C 1.422 176.862 175.328 0.185 0.000 1.054 192 H CA 0.807 57.018 56.048 0.273 0.000 1.412 192 H CB 1.197 31.029 29.762 0.118 0.000 1.385 192 H HN 0.783 nan 8.280 nan 0.000 0.600 193 A N 3.517 126.042 122.820 -0.492 0.000 2.125 193 A HA -0.178 4.138 4.320 -0.007 0.000 0.219 193 A C 2.420 179.968 177.584 -0.059 0.000 1.156 193 A CA 1.414 53.325 52.037 -0.210 0.000 0.671 193 A CB -0.606 18.268 19.000 -0.210 0.000 0.794 193 A HN 0.800 nan 8.150 nan 0.000 0.459 194 S N -1.604 114.137 115.700 0.069 0.000 2.423 194 S HA 0.239 4.705 4.470 -0.007 0.000 0.231 194 S C 1.695 176.405 174.600 0.184 0.000 1.014 194 S CA 1.343 59.672 58.200 0.215 0.000 0.965 194 S CB -0.616 62.819 63.200 0.392 0.000 0.785 194 S HN 1.908 nan 8.310 nan 0.000 0.495 195 G N -0.326 108.608 108.800 0.223 0.000 2.179 195 G HA2 -0.296 3.659 3.960 -0.007 0.000 0.260 195 G HA3 -0.296 3.659 3.960 -0.007 0.000 0.260 195 G C 0.823 175.924 174.900 0.335 0.000 0.977 195 G CA 0.190 45.435 45.100 0.242 0.000 0.641 195 G HN 0.619 nan 8.290 nan 0.000 0.533 196 C N 0.326 119.793 119.300 0.278 0.000 2.464 196 C HA 0.503 4.959 4.460 -0.007 0.000 0.278 196 C C 1.377 176.562 174.990 0.325 0.000 1.375 196 C CA 1.012 60.200 59.018 0.283 0.000 1.761 196 C CB -1.254 26.589 27.740 0.172 0.000 1.944 196 C HN 0.708 nan 8.230 nan 0.000 0.509 197 I N -2.118 118.479 120.570 0.045 0.000 3.042 197 I HA 0.907 5.073 4.170 -0.007 0.000 0.310 197 I C -0.080 175.383 176.117 -1.090 0.000 1.117 197 I CA -0.370 60.700 61.300 -0.383 0.000 1.003 197 I CB 1.828 39.718 38.000 -0.183 0.000 1.228 197 I HN 0.140 nan 8.210 nan 0.000 0.443 198 G N 1.927 109.674 108.800 -1.756 0.000 2.427 198 G HA2 0.237 4.193 3.960 -0.007 0.000 0.306 198 G HA3 0.237 4.193 3.960 -0.007 0.000 0.306 198 G C -1.994 172.330 174.900 -0.961 0.000 1.280 198 G CA -0.792 43.340 45.100 -1.613 0.000 0.837 198 G HN 0.908 nan 8.290 nan 0.000 0.482 199 E N -0.157 119.550 120.200 -0.822 0.000 2.324 199 E HA 0.358 4.704 4.350 -0.007 0.000 0.271 199 E C -1.070 175.452 176.600 -0.129 0.000 1.028 199 E CA -0.097 55.861 56.400 -0.737 0.000 0.890 199 E CB 0.875 29.882 29.700 -1.155 0.000 1.004 199 E HN 0.328 nan 8.360 nan 0.000 0.431 200 D N 6.033 126.417 120.400 -0.026 0.000 2.517 200 D HA 0.256 4.892 4.640 -0.007 0.000 0.301 200 D C -2.311 174.037 176.300 0.081 0.000 1.202 200 D CA -1.726 52.337 54.000 0.105 0.000 0.910 200 D CB 0.511 41.443 40.800 0.221 0.000 1.021 200 D HN 0.246 nan 8.370 nan 0.000 0.499 201 P HA 0.102 nan 4.420 nan 0.000 0.271 201 P C -0.602 176.723 177.300 0.040 0.000 1.218 201 P CA -0.287 62.834 63.100 0.034 0.000 0.780 201 P CB 0.793 32.502 31.700 0.016 0.000 0.901 202 Q N 1.326 121.158 119.800 0.054 0.000 2.314 202 Q HA 0.477 4.813 4.340 -0.007 0.000 0.259 202 Q C 0.313 176.336 176.000 0.038 0.000 0.951 202 Q CA 0.014 55.849 55.803 0.053 0.000 0.909 202 Q CB 0.582 29.361 28.738 0.069 0.000 1.236 202 Q HN 0.839 nan 8.270 nan 0.000 0.444 203 G N 3.111 111.926 108.800 0.025 0.000 2.615 203 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.218 203 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.218 203 G C -0.438 174.477 174.900 0.026 0.000 1.339 203 G CA -0.449 44.666 45.100 0.026 0.000 0.884 203 G HN 0.728 nan 8.290 nan 0.000 0.559 204 I N 3.085 123.688 120.570 0.055 0.000 2.517 204 I HA 0.241 4.406 4.170 -0.007 0.000 0.285 204 I C -1.582 174.621 176.117 0.142 0.000 1.106 204 I CA -1.339 60.020 61.300 0.097 0.000 1.402 204 I CB 0.862 38.959 38.000 0.161 0.000 1.399 204 I HN 0.225 nan 8.210 nan 0.000 0.535 205 P HA 0.053 nan 4.420 nan 0.000 0.265 205 P C -0.177 177.270 177.300 0.245 0.000 1.193 205 P CA -0.029 63.176 63.100 0.175 0.000 0.765 205 P CB 0.495 32.285 31.700 0.150 0.000 0.823 206 N N 1.184 119.984 118.700 0.166 0.000 2.405 206 N HA 0.009 4.745 4.740 -0.007 0.000 0.175 206 N C 0.178 175.790 175.510 0.170 0.000 1.051 206 N CA 0.443 53.593 53.050 0.166 0.000 0.899 206 N CB 0.102 38.656 38.487 0.112 0.000 1.000 206 N HN 0.428 nan 8.380 nan 0.000 0.451 207 N N 1.196 119.981 118.700 0.140 0.000 2.489 207 N HA 0.088 4.824 4.740 -0.007 0.000 0.284 207 N C 1.140 176.716 175.510 0.110 0.000 1.158 207 N CA -0.467 52.657 53.050 0.124 0.000 0.965 207 N CB 1.954 40.506 38.487 0.109 0.000 1.195 207 N HN -0.079 nan 8.380 nan 0.000 0.506 208 L N 1.703 122.975 121.223 0.082 0.000 1.944 208 L HA -0.163 4.173 4.340 -0.007 0.000 0.218 208 L C 2.034 178.923 176.870 0.031 0.000 1.075 208 L CA 1.896 56.746 54.840 0.018 0.000 0.767 208 L CB -0.447 41.621 42.059 0.016 0.000 0.890 208 L HN 0.518 nan 8.230 nan 0.000 0.434 209 M N -0.373 119.234 119.600 0.012 0.000 2.082 209 M HA -0.147 4.329 4.480 -0.007 0.000 0.258 209 M C 0.104 176.418 176.300 0.023 0.000 1.069 209 M CA 2.057 57.344 55.300 -0.021 0.000 1.102 209 M CB -2.853 29.707 32.600 -0.066 0.000 1.336 209 M HN 0.223 nan 8.290 nan 0.000 0.404 210 P HA -0.155 nan 4.420 nan 0.000 0.218 210 P C 1.672 178.994 177.300 0.036 0.000 1.149 210 P CA 1.287 64.404 63.100 0.028 0.000 0.817 210 P CB -0.369 31.336 31.700 0.009 0.000 0.785 211 Y N 0.319 120.605 120.300 -0.022 0.000 2.163 211 Y HA -0.175 4.371 4.550 -0.007 0.000 0.288 211 Y C 2.275 178.157 175.900 -0.029 0.000 1.136 211 Y CA 1.255 59.341 58.100 -0.023 0.000 1.147 211 Y CB -0.931 37.509 38.460 -0.034 0.000 0.987 211 Y HN -0.302 nan 8.280 nan 0.000 0.509 212 V N -0.128 119.890 119.914 0.173 0.000 2.295 212 V HA -0.334 3.782 4.120 -0.007 0.000 0.246 212 V C 2.528 178.646 176.094 0.041 0.000 1.049 212 V CA 2.185 64.534 62.300 0.082 0.000 1.024 212 V CB -1.263 30.557 31.823 -0.006 0.000 0.648 212 V HN 0.613 nan 8.190 nan 0.000 0.447 213 S N -0.365 115.363 115.700 0.047 0.000 2.399 213 S HA -0.291 4.175 4.470 -0.007 0.000 0.231 213 S C 1.888 176.532 174.600 0.074 0.000 1.022 213 S CA 1.579 59.843 58.200 0.108 0.000 0.983 213 S CB -0.497 62.784 63.200 0.136 0.000 0.803 213 S HN 0.694 nan 8.310 nan 0.000 0.480 214 Q N 0.348 120.124 119.800 -0.040 0.000 2.167 214 Q HA 0.016 4.352 4.340 -0.007 0.000 0.202 214 Q C 2.287 178.231 176.000 -0.092 0.000 0.970 214 Q CA 1.331 57.062 55.803 -0.121 0.000 0.855 214 Q CB -0.306 28.275 28.738 -0.262 0.000 0.911 214 Q HN 0.519 nan 8.270 nan 0.000 0.438 215 V N 0.631 120.508 119.914 -0.061 0.000 2.323 215 V HA -0.220 3.896 4.120 -0.007 0.000 0.244 215 V C 2.247 178.348 176.094 0.012 0.000 1.041 215 V CA 1.750 64.042 62.300 -0.014 0.000 1.025 215 V CB -0.839 31.016 31.823 0.053 0.000 0.656 215 V HN 0.363 nan 8.190 nan 0.000 0.451 216 A N -0.273 122.560 122.820 0.020 0.000 1.940 216 A HA -0.231 4.085 4.320 -0.007 0.000 0.219 216 A C 2.109 179.788 177.584 0.158 0.000 1.176 216 A CA 2.153 54.184 52.037 -0.010 0.000 0.631 216 A CB -0.583 18.312 19.000 -0.175 0.000 0.814 216 A HN 0.476 nan 8.150 nan 0.000 0.446 217 I N -1.374 119.348 120.570 0.254 0.000 3.111 217 I HA 0.151 4.316 4.170 -0.007 0.000 0.272 217 I C 1.506 177.666 176.117 0.072 0.000 1.268 217 I CA 1.288 62.719 61.300 0.219 0.000 1.467 217 I CB 0.009 38.030 38.000 0.035 0.000 1.087 217 I HN 0.535 nan 8.210 nan 0.000 0.467 218 G N 0.275 109.094 108.800 0.032 0.000 2.159 218 G HA2 -0.321 3.635 3.960 -0.007 0.000 0.227 218 G HA3 -0.321 3.635 3.960 -0.007 0.000 0.227 218 G C 1.321 176.201 174.900 -0.033 0.000 0.986 218 G CA 0.375 45.474 45.100 -0.001 0.000 0.651 218 G HN 0.385 nan 8.290 nan 0.000 0.523 219 R N 0.020 120.484 120.500 -0.060 0.000 2.100 219 R HA 0.155 4.491 4.340 -0.007 0.000 0.220 219 R C 1.169 177.414 176.300 -0.092 0.000 1.091 219 R CA 0.747 56.794 56.100 -0.087 0.000 0.986 219 R CB 0.024 30.249 30.300 -0.125 0.000 0.888 219 R HN 0.424 nan 8.270 nan 0.000 0.444 220 R N 0.105 120.540 120.500 -0.108 0.000 2.664 220 R HA 0.127 4.463 4.340 -0.007 0.000 0.286 220 R C 0.136 176.427 176.300 -0.015 0.000 0.967 220 R CA -0.469 55.574 56.100 -0.097 0.000 0.933 220 R CB 1.550 31.693 30.300 -0.262 0.000 1.146 220 R HN 0.130 nan 8.270 nan 0.000 0.468 221 E N 1.594 121.810 120.200 0.026 0.000 2.017 221 E HA -0.081 4.265 4.350 -0.007 0.000 0.193 221 E C -0.198 176.438 176.600 0.060 0.000 0.997 221 E CA 1.264 57.687 56.400 0.038 0.000 0.804 221 E CB 0.269 29.996 29.700 0.044 0.000 0.757 221 E HN 0.629 nan 8.360 nan 0.000 0.448 222 A N -0.099 122.790 122.820 0.115 0.000 2.606 222 A HA 0.470 4.785 4.320 -0.007 0.000 0.293 222 A C -1.505 176.220 177.584 0.236 0.000 1.082 222 A CA -0.753 51.365 52.037 0.135 0.000 0.685 222 A CB 1.080 20.129 19.000 0.083 0.000 1.284 222 A HN 0.212 nan 8.150 nan 0.000 0.408 223 L N 0.966 122.321 121.223 0.221 0.000 2.380 223 L HA 0.373 4.709 4.340 -0.007 0.000 0.273 223 L C -0.115 176.767 176.870 0.019 0.000 1.138 223 L CA 0.247 55.168 54.840 0.136 0.000 0.832 223 L CB 0.304 42.413 42.059 0.083 0.000 1.124 223 L HN 0.657 nan 8.230 nan 0.000 0.454 224 N N 3.826 122.394 118.700 -0.219 0.000 2.426 224 N HA 0.288 5.024 4.740 -0.007 0.000 0.257 224 N C -1.219 174.102 175.510 -0.316 0.000 1.002 224 N CA -0.670 52.299 53.050 -0.134 0.000 0.942 224 N CB 1.440 39.905 38.487 -0.037 0.000 1.112 224 N HN 0.402 nan 8.380 nan 0.000 0.499 225 V N 4.402 124.239 119.914 -0.128 0.000 2.385 225 V HA 0.135 4.250 4.120 -0.007 0.000 0.269 225 V C 0.082 176.172 176.094 -0.006 0.000 1.043 225 V CA -0.318 61.861 62.300 -0.202 0.000 0.906 225 V CB -0.076 31.674 31.823 -0.122 0.000 0.995 225 V HN 0.622 nan 8.190 nan 0.000 0.467 226 F N 4.670 124.629 119.950 0.016 0.000 2.677 226 F HA 0.460 4.983 4.527 -0.007 0.000 0.358 226 F C 1.301 177.184 175.800 0.139 0.000 1.266 226 F CA 0.244 58.279 58.000 0.059 0.000 1.262 226 F CB -0.138 38.896 39.000 0.057 0.000 1.684 226 F HN 0.755 nan 8.300 nan 0.000 0.671 227 G N 2.535 111.492 108.800 0.261 0.000 2.785 227 G HA2 -0.227 3.728 3.960 -0.007 0.000 0.686 227 G HA3 -0.227 3.728 3.960 -0.007 0.000 0.686 227 G C -0.370 174.632 174.900 0.169 0.000 1.155 227 G CA -0.512 44.684 45.100 0.160 0.000 0.760 227 G HN 0.698 nan 8.290 nan 0.000 0.624 228 N N -0.142 118.599 118.700 0.068 0.000 2.232 228 N HA 0.159 4.895 4.740 -0.007 0.000 0.240 228 N C 0.367 175.898 175.510 0.035 0.000 1.307 228 N CA 0.630 53.733 53.050 0.088 0.000 0.859 228 N CB 0.681 39.216 38.487 0.080 0.000 1.260 228 N HN 0.642 nan 8.380 nan 0.000 0.501 229 D N -0.717 119.635 120.400 -0.080 0.000 2.559 229 D HA 0.106 4.742 4.640 -0.007 0.000 0.234 229 D C -0.444 175.761 176.300 -0.158 0.000 1.226 229 D CA -0.537 53.397 54.000 -0.111 0.000 0.830 229 D CB -0.608 40.111 40.800 -0.134 0.000 1.028 229 D HN 0.111 nan 8.370 nan 0.000 0.492 230 Y N 0.609 120.931 120.300 0.037 0.000 2.298 230 Y HA 0.258 4.804 4.550 -0.007 0.000 0.329 230 Y C 0.939 176.860 175.900 0.035 0.000 1.293 230 Y CA -0.751 57.371 58.100 0.037 0.000 1.388 230 Y CB 0.662 39.147 38.460 0.043 0.000 1.309 230 Y HN -0.165 nan 8.280 nan 0.000 0.544 231 D N 1.214 121.748 120.400 0.224 0.000 2.619 231 D HA 0.153 4.788 4.640 -0.007 0.000 0.224 231 D C -0.764 175.613 176.300 0.128 0.000 1.133 231 D CA -0.041 54.040 54.000 0.135 0.000 1.017 231 D CB -0.548 40.313 40.800 0.103 0.000 1.077 231 D HN 0.586 nan 8.370 nan 0.000 0.503 232 T N -1.587 113.042 114.554 0.124 0.000 2.841 232 T HA 0.303 4.649 4.350 -0.007 0.000 0.296 232 T C 1.073 175.819 174.700 0.076 0.000 1.166 232 T CA -0.854 61.304 62.100 0.097 0.000 1.007 232 T CB 1.516 70.445 68.868 0.101 0.000 1.253 232 T HN 0.073 nan 8.240 nan 0.000 0.511 233 E N 0.632 120.865 120.200 0.055 0.000 2.068 233 E HA -0.279 4.066 4.350 -0.007 0.000 0.207 233 E C 1.144 177.772 176.600 0.047 0.000 1.032 233 E CA 2.550 58.975 56.400 0.043 0.000 0.839 233 E CB -0.091 29.625 29.700 0.027 0.000 0.758 233 E HN 0.829 nan 8.360 nan 0.000 0.457 234 D N -2.428 118.004 120.400 0.053 0.000 2.369 234 D HA 0.124 4.760 4.640 -0.007 0.000 0.211 234 D C 1.146 177.487 176.300 0.069 0.000 1.077 234 D CA 0.703 54.734 54.000 0.053 0.000 0.842 234 D CB 0.663 41.488 40.800 0.041 0.000 0.947 234 D HN 0.367 nan 8.370 nan 0.000 0.509 235 G N 0.037 108.893 108.800 0.093 0.000 2.225 235 G HA2 -0.274 3.682 3.960 -0.007 0.000 0.254 235 G HA3 -0.274 3.682 3.960 -0.007 0.000 0.254 235 G C 0.547 175.568 174.900 0.202 0.000 0.988 235 G CA 0.575 45.752 45.100 0.128 0.000 0.625 235 G HN 0.848 nan 8.290 nan 0.000 0.527 236 T N -0.658 113.983 114.554 0.146 0.000 2.934 236 T HA 0.668 5.014 4.350 -0.007 0.000 0.283 236 T C 1.021 175.780 174.700 0.098 0.000 1.005 236 T CA 0.407 62.597 62.100 0.149 0.000 1.041 236 T CB 1.817 70.711 68.868 0.044 0.000 1.042 236 T HN 1.545 nan 8.240 nan 0.000 0.505 237 G N 0.344 109.152 108.800 0.014 0.000 2.484 237 G HA2 0.455 4.411 3.960 -0.007 0.000 0.235 237 G HA3 0.455 4.411 3.960 -0.007 0.000 0.235 237 G C -0.613 174.285 174.900 -0.003 0.000 1.282 237 G CA -0.543 44.483 45.100 -0.123 0.000 0.857 237 G HN 0.813 nan 8.290 nan 0.000 0.571 238 V N 3.908 123.819 119.914 -0.005 0.000 2.459 238 V HA 0.662 4.778 4.120 -0.007 0.000 0.295 238 V C -0.097 176.023 176.094 0.044 0.000 1.029 238 V CA -0.784 61.551 62.300 0.058 0.000 0.874 238 V CB 1.530 33.391 31.823 0.065 0.000 0.985 238 V HN 0.786 nan 8.190 nan 0.000 0.438 239 R N 1.830 122.340 120.500 0.017 0.000 2.774 239 R HA 0.399 4.735 4.340 -0.007 0.000 0.272 239 R C -1.330 174.831 176.300 -0.231 0.000 1.000 239 R CA -0.876 55.120 56.100 -0.173 0.000 0.906 239 R CB 1.929 31.908 30.300 -0.535 0.000 1.227 239 R HN 0.696 nan 8.270 nan 0.000 0.468 240 D N 1.850 122.183 120.400 -0.112 0.000 2.441 240 D HA 0.155 4.790 4.640 -0.007 0.000 0.221 240 D C -0.762 175.499 176.300 -0.066 0.000 1.156 240 D CA -0.201 53.789 54.000 -0.016 0.000 0.896 240 D CB 0.053 40.889 40.800 0.061 0.000 1.028 240 D HN 0.219 nan 8.370 nan 0.000 0.509 241 Y N 2.971 123.405 120.300 0.223 0.000 2.335 241 Y HA 0.310 4.856 4.550 -0.007 0.000 0.331 241 Y C 0.712 176.724 175.900 0.186 0.000 1.094 241 Y CA -0.460 57.759 58.100 0.198 0.000 1.253 241 Y CB 1.003 39.564 38.460 0.169 0.000 1.203 241 Y HN 0.301 nan 8.280 nan 0.000 0.508 242 I N 3.313 124.063 120.570 0.299 0.000 2.498 242 I HA 0.279 4.444 4.170 -0.007 0.000 0.290 242 I C -0.590 175.655 176.117 0.213 0.000 1.032 242 I CA -0.946 60.506 61.300 0.254 0.000 1.073 242 I CB 1.007 39.166 38.000 0.265 0.000 1.251 242 I HN 0.608 nan 8.210 nan 0.000 0.426 243 H N 6.522 125.665 119.070 0.122 0.000 3.004 243 H HA -0.001 4.551 4.556 -0.007 0.000 0.316 243 H C 0.891 176.224 175.328 0.008 0.000 1.014 243 H CA 0.938 57.025 56.048 0.064 0.000 1.454 243 H CB 1.762 31.553 29.762 0.050 0.000 1.472 243 H HN 0.683 nan 8.280 nan 0.000 0.571 244 V N 6.044 125.938 119.914 -0.034 0.000 2.453 244 V HA -0.240 3.876 4.120 -0.007 0.000 0.252 244 V C 2.043 178.115 176.094 -0.036 0.000 1.068 244 V CA 1.933 64.093 62.300 -0.235 0.000 1.070 244 V CB -0.288 31.081 31.823 -0.756 0.000 0.664 244 V HN 0.641 nan 8.190 nan 0.000 0.461 245 V N 0.027 120.121 119.914 0.300 0.000 2.358 245 V HA -0.184 3.932 4.120 -0.007 0.000 0.246 245 V C 2.352 178.547 176.094 0.168 0.000 1.047 245 V CA 2.297 64.712 62.300 0.192 0.000 1.035 245 V CB -0.715 31.167 31.823 0.098 0.000 0.658 245 V HN 0.578 nan 8.190 nan 0.000 0.452 246 D N -0.209 120.311 120.400 0.200 0.000 2.117 246 D HA -0.134 4.501 4.640 -0.007 0.000 0.198 246 D C 2.032 178.624 176.300 0.487 0.000 0.982 246 D CA 1.109 55.295 54.000 0.309 0.000 0.828 246 D CB -0.151 40.798 40.800 0.249 0.000 0.967 246 D HN 0.331 nan 8.370 nan 0.000 0.464 247 L N 0.829 122.231 121.223 0.298 0.000 2.012 247 L HA -0.173 4.163 4.340 -0.007 0.000 0.210 247 L C 2.250 179.218 176.870 0.165 0.000 1.073 247 L CA 1.851 56.773 54.840 0.137 0.000 0.748 247 L CB -0.373 41.647 42.059 -0.065 0.000 0.891 247 L HN -0.041 nan 8.230 nan 0.000 0.431 248 A N -0.715 122.175 122.820 0.118 0.000 1.902 248 A HA -0.252 4.064 4.320 -0.007 0.000 0.217 248 A C 2.307 180.022 177.584 0.218 0.000 1.181 248 A CA 2.004 54.114 52.037 0.121 0.000 0.623 248 A CB -0.511 18.519 19.000 0.050 0.000 0.818 248 A HN 0.470 nan 8.150 nan 0.000 0.443 249 K N -0.757 119.782 120.400 0.232 0.000 2.209 249 K HA -0.077 4.238 4.320 -0.007 0.000 0.204 249 K C 1.960 178.674 176.600 0.189 0.000 1.048 249 K CA 0.845 57.281 56.287 0.249 0.000 0.940 249 K CB -0.372 32.312 32.500 0.305 0.000 0.729 249 K HN 0.487 nan 8.250 nan 0.000 0.451 250 G N 0.212 109.006 108.800 -0.011 0.000 2.470 250 G HA2 -0.233 3.722 3.960 -0.007 0.000 0.220 250 G HA3 -0.233 3.722 3.960 -0.007 0.000 0.220 250 G C 0.870 175.515 174.900 -0.425 0.000 1.121 250 G CA 0.821 45.467 45.100 -0.757 0.000 0.766 250 G HN 0.346 nan 8.290 nan 0.000 0.553 251 H N -0.259 118.723 119.070 -0.147 0.000 2.428 251 H HA 0.097 4.649 4.556 -0.007 0.000 0.296 251 H C 2.346 177.621 175.328 -0.089 0.000 1.062 251 H CA 0.682 56.682 56.048 -0.080 0.000 1.350 251 H CB 0.063 29.832 29.762 0.012 0.000 1.403 251 H HN 0.311 nan 8.280 nan 0.000 0.533 252 I N 0.561 121.158 120.570 0.045 0.000 2.252 252 I HA -0.171 3.995 4.170 -0.007 0.000 0.245 252 I C 2.478 178.617 176.117 0.037 0.000 1.102 252 I CA 1.200 62.506 61.300 0.010 0.000 1.385 252 I CB -0.721 37.338 38.000 0.098 0.000 1.064 252 I HN 0.273 nan 8.210 nan 0.000 0.414 253 A N 0.277 123.112 122.820 0.025 0.000 1.902 253 A HA -0.115 4.200 4.320 -0.007 0.000 0.217 253 A C 2.529 180.100 177.584 -0.021 0.000 1.181 253 A CA 1.819 53.868 52.037 0.020 0.000 0.623 253 A CB -1.055 17.951 19.000 0.012 0.000 0.818 253 A HN 0.389 nan 8.150 nan 0.000 0.443 254 A N -0.220 122.555 122.820 -0.075 0.000 1.902 254 A HA -0.046 4.270 4.320 -0.007 0.000 0.217 254 A C 2.152 179.744 177.584 0.014 0.000 1.181 254 A CA 1.471 53.486 52.037 -0.037 0.000 0.623 254 A CB -0.597 18.351 19.000 -0.087 0.000 0.818 254 A HN 0.474 nan 8.150 nan 0.000 0.443 255 L N -1.154 120.066 121.223 -0.005 0.000 2.083 255 L HA -0.194 4.142 4.340 -0.007 0.000 0.209 255 L C 2.854 179.778 176.870 0.090 0.000 1.083 255 L CA 1.385 56.236 54.840 0.017 0.000 0.752 255 L CB -0.440 41.560 42.059 -0.098 0.000 0.899 255 L HN 0.374 nan 8.230 nan 0.000 0.433 256 R N -0.117 120.443 120.500 0.101 0.000 2.096 256 R HA -0.187 4.148 4.340 -0.007 0.000 0.235 256 R C 2.284 178.638 176.300 0.090 0.000 1.127 256 R CA 1.105 57.274 56.100 0.115 0.000 0.968 256 R CB -0.202 30.165 30.300 0.111 0.000 0.861 256 R HN 0.059 nan 8.270 nan 0.000 0.440 257 K N 1.230 121.676 120.400 0.077 0.000 2.057 257 K HA -0.081 4.235 4.320 -0.007 0.000 0.207 257 K C 1.828 178.486 176.600 0.097 0.000 1.049 257 K CA 1.259 57.599 56.287 0.089 0.000 0.931 257 K CB -0.274 32.292 32.500 0.111 0.000 0.714 257 K HN 0.090 nan 8.250 nan 0.000 0.440 258 L N 0.108 121.386 121.223 0.092 0.000 2.083 258 L HA -0.178 4.158 4.340 -0.007 0.000 0.209 258 L C 2.012 178.929 176.870 0.079 0.000 1.083 258 L CA 1.289 56.182 54.840 0.088 0.000 0.752 258 L CB -0.300 41.809 42.059 0.082 0.000 0.899 258 L HN 0.052 nan 8.230 nan 0.000 0.433 259 K N 0.205 120.655 120.400 0.083 0.000 2.442 259 K HA -0.140 4.176 4.320 -0.007 0.000 0.198 259 K C 1.476 178.114 176.600 0.064 0.000 1.044 259 K CA 0.828 57.160 56.287 0.075 0.000 0.948 259 K CB -0.045 32.507 32.500 0.086 0.000 0.762 259 K HN 0.329 nan 8.250 nan 0.000 0.472 260 E N 0.438 120.679 120.200 0.068 0.000 2.465 260 E HA -0.004 4.342 4.350 -0.007 0.000 0.191 260 E C -0.552 176.083 176.600 0.060 0.000 1.053 260 E CA -0.078 56.360 56.400 0.062 0.000 0.869 260 E CB 0.359 30.100 29.700 0.069 0.000 0.977 260 E HN 0.110 nan 8.360 nan 0.000 0.483 261 Q N -0.789 119.047 119.800 0.059 0.000 2.452 261 Q HA -0.218 4.118 4.340 -0.007 0.000 0.318 261 Q C 1.011 177.050 176.000 0.064 0.000 1.386 261 Q CA 0.949 56.785 55.803 0.055 0.000 0.872 261 Q CB -3.000 25.764 28.738 0.043 0.000 1.151 261 Q HN 0.627 nan 8.270 nan 0.000 0.417 262 C N -2.893 116.453 119.300 0.078 0.000 2.500 262 C HA 0.455 4.911 4.460 -0.007 0.000 0.273 262 C C 1.596 176.633 174.990 0.078 0.000 1.428 262 C CA 0.477 59.546 59.018 0.085 0.000 1.766 262 C CB -0.988 26.819 27.740 0.111 0.000 1.817 262 C HN 1.122 nan 8.230 nan 0.000 0.543 263 G N -0.307 108.543 108.800 0.082 0.000 2.553 263 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.242 263 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.242 263 G C -0.161 174.781 174.900 0.070 0.000 1.277 263 G CA 0.015 45.162 45.100 0.079 0.000 0.910 263 G HN 1.294 nan 8.290 nan 0.000 0.576 264 C N 2.531 121.851 119.300 0.034 0.000 2.347 264 C HA 0.849 5.304 4.460 -0.007 0.000 0.353 264 C C 0.307 175.272 174.990 -0.042 0.000 1.273 264 C CA -0.518 58.498 59.018 -0.003 0.000 1.861 264 C CB -0.402 27.316 27.740 -0.037 0.000 2.420 264 C HN 0.749 nan 8.230 nan 0.000 0.542 265 R N 5.588 126.035 120.500 -0.088 0.000 2.725 265 R HA 0.664 5.000 4.340 -0.007 0.000 0.277 265 R C -1.319 174.736 176.300 -0.409 0.000 0.987 265 R CA -0.597 55.349 56.100 -0.257 0.000 0.901 265 R CB 1.590 31.777 30.300 -0.188 0.000 1.207 265 R HN 0.739 nan 8.270 nan 0.000 0.463 266 I N 2.717 122.907 120.570 -0.633 0.000 2.499 266 I HA 0.433 4.599 4.170 -0.007 0.000 0.288 266 I C -1.168 174.579 176.117 -0.616 0.000 1.048 266 I CA -0.820 60.209 61.300 -0.451 0.000 1.062 266 I CB 1.652 39.534 38.000 -0.196 0.000 1.238 266 I HN 0.459 nan 8.210 nan 0.000 0.426 267 Y N 3.689 124.016 120.300 0.046 0.000 2.457 267 Y HA 0.382 4.927 4.550 -0.007 0.000 0.343 267 Y C 0.064 176.030 175.900 0.109 0.000 0.994 267 Y CA -1.140 57.004 58.100 0.073 0.000 1.031 267 Y CB 1.584 40.060 38.460 0.026 0.000 1.246 267 Y HN 0.445 nan 8.280 nan 0.000 0.449 268 N N 2.646 121.569 118.700 0.371 0.000 2.530 268 N HA 0.358 5.093 4.740 -0.007 0.000 0.273 268 N C -1.116 174.599 175.510 0.342 0.000 1.173 268 N CA -0.064 53.245 53.050 0.432 0.000 0.967 268 N CB 0.960 39.704 38.487 0.429 0.000 1.109 268 N HN 0.579 nan 8.380 nan 0.000 0.453 269 L N 1.644 123.106 121.223 0.399 0.000 2.366 269 L HA 0.574 4.910 4.340 -0.007 0.000 0.266 269 L C 0.595 177.726 176.870 0.436 0.000 1.010 269 L CA -0.554 54.444 54.840 0.263 0.000 0.879 269 L CB 1.166 43.236 42.059 0.018 0.000 1.228 269 L HN 0.530 nan 8.230 nan 0.000 0.439 270 G N -0.188 108.805 108.800 0.322 0.000 2.687 270 G HA2 0.417 4.372 3.960 -0.007 0.000 0.291 270 G HA3 0.417 4.372 3.960 -0.007 0.000 0.291 270 G C 0.376 175.328 174.900 0.087 0.000 1.420 270 G CA 0.260 45.405 45.100 0.075 0.000 0.796 270 G HN 0.350 nan 8.290 nan 0.000 0.485 271 T N -3.785 110.776 114.554 0.012 0.000 3.037 271 T HA 0.389 4.734 4.350 -0.007 0.000 0.252 271 T C 1.839 176.507 174.700 -0.053 0.000 1.073 271 T CA 1.204 63.300 62.100 -0.006 0.000 1.091 271 T CB 0.264 69.155 68.868 0.039 0.000 0.935 271 T HN 2.431 nan 8.240 nan 0.000 0.488 272 G N 0.705 109.453 108.800 -0.087 0.000 2.175 272 G HA2 -0.198 3.758 3.960 -0.007 0.000 0.244 272 G HA3 -0.198 3.758 3.960 -0.007 0.000 0.244 272 G C 0.162 175.004 174.900 -0.096 0.000 0.982 272 G CA 0.183 45.249 45.100 -0.058 0.000 0.641 272 G HN 0.761 nan 8.290 nan 0.000 0.527 273 T N 0.846 115.309 114.554 -0.153 0.000 2.779 273 T HA 0.631 4.977 4.350 -0.007 0.000 0.280 273 T C 0.484 174.940 174.700 -0.407 0.000 0.987 273 T CA 0.277 62.177 62.100 -0.334 0.000 0.966 273 T CB 1.796 70.485 68.868 -0.299 0.000 0.933 273 T HN 1.022 nan 8.240 nan 0.000 0.442 274 G N 1.978 110.397 108.800 -0.635 0.000 2.348 274 G HA2 0.605 4.561 3.960 -0.007 0.000 0.312 274 G HA3 0.605 4.561 3.960 -0.007 0.000 0.312 274 G C -1.587 173.000 174.900 -0.522 0.000 1.126 274 G CA -0.319 44.514 45.100 -0.445 0.000 0.865 274 G HN 0.571 nan 8.290 nan 0.000 0.474 275 Y N 0.463 120.804 120.300 0.069 0.000 2.462 275 Y HA 0.512 5.057 4.550 -0.007 0.000 0.346 275 Y C 0.795 176.782 175.900 0.145 0.000 0.976 275 Y CA -0.920 57.245 58.100 0.109 0.000 1.044 275 Y CB 2.349 40.907 38.460 0.164 0.000 1.230 275 Y HN 0.721 nan 8.280 nan 0.000 0.455 276 S N 0.059 115.896 115.700 0.229 0.000 2.645 276 S HA 0.291 4.757 4.470 -0.007 0.000 0.266 276 S C 0.907 175.568 174.600 0.101 0.000 1.258 276 S CA -0.583 57.700 58.200 0.138 0.000 0.990 276 S CB 0.990 64.233 63.200 0.072 0.000 0.967 276 S HN 0.458 nan 8.310 nan 0.000 0.556 277 V N 1.456 121.390 119.914 0.034 0.000 2.252 277 V HA -0.205 3.911 4.120 -0.007 0.000 0.249 277 V C 2.434 178.442 176.094 -0.143 0.000 1.056 277 V CA 2.214 64.475 62.300 -0.064 0.000 1.022 277 V CB -1.261 30.495 31.823 -0.113 0.000 0.641 277 V HN 0.803 nan 8.190 nan 0.000 0.445 278 L N -0.627 120.507 121.223 -0.147 0.000 2.083 278 L HA -0.240 4.096 4.340 -0.007 0.000 0.209 278 L C 2.642 179.451 176.870 -0.100 0.000 1.083 278 L CA 1.613 56.348 54.840 -0.175 0.000 0.752 278 L CB -0.763 41.218 42.059 -0.129 0.000 0.899 278 L HN 0.397 nan 8.230 nan 0.000 0.433 279 Q N -0.746 119.031 119.800 -0.038 0.000 2.167 279 Q HA -0.157 4.178 4.340 -0.007 0.000 0.202 279 Q C 2.345 178.274 176.000 -0.120 0.000 0.970 279 Q CA 1.125 56.912 55.803 -0.027 0.000 0.855 279 Q CB -0.048 28.750 28.738 0.101 0.000 0.911 279 Q HN 0.443 nan 8.270 nan 0.000 0.438 280 M N -0.144 119.368 119.600 -0.146 0.000 2.132 280 M HA -0.113 4.362 4.480 -0.007 0.000 0.263 280 M C 2.287 178.463 176.300 -0.207 0.000 1.065 280 M CA 1.061 56.214 55.300 -0.246 0.000 1.122 280 M CB -0.846 31.547 32.600 -0.344 0.000 1.365 280 M HN 0.069 nan 8.290 nan 0.000 0.411 281 V N 0.565 120.372 119.914 -0.177 0.000 2.287 281 V HA -0.304 3.812 4.120 -0.007 0.000 0.248 281 V C 2.537 178.558 176.094 -0.121 0.000 1.053 281 V CA 2.182 64.395 62.300 -0.144 0.000 1.027 281 V CB -0.962 30.771 31.823 -0.150 0.000 0.646 281 V HN 0.561 nan 8.190 nan 0.000 0.447 282 Q N 0.031 119.766 119.800 -0.109 0.000 2.084 282 Q HA -0.221 4.114 4.340 -0.007 0.000 0.202 282 Q C 2.203 178.128 176.000 -0.125 0.000 0.978 282 Q CA 2.062 57.809 55.803 -0.093 0.000 0.844 282 Q CB -0.303 28.395 28.738 -0.066 0.000 0.898 282 Q HN 0.625 nan 8.270 nan 0.000 0.426 283 A N 0.469 123.193 122.820 -0.160 0.000 1.972 283 A HA -0.150 4.166 4.320 -0.007 0.000 0.219 283 A C 2.008 179.485 177.584 -0.179 0.000 1.169 283 A CA 1.341 53.270 52.037 -0.180 0.000 0.635 283 A CB -0.362 18.491 19.000 -0.245 0.000 0.810 283 A HN 0.419 nan 8.150 nan 0.000 0.446 284 M N -0.475 119.014 119.600 -0.186 0.000 2.254 284 M HA -0.060 4.415 4.480 -0.007 0.000 0.265 284 M C 1.842 177.979 176.300 -0.272 0.000 1.066 284 M CA 1.157 56.331 55.300 -0.209 0.000 1.123 284 M CB -1.243 31.252 32.600 -0.174 0.000 1.388 284 M HN 0.535 nan 8.290 nan 0.000 0.425 285 E N 0.116 120.190 120.200 -0.210 0.000 2.051 285 E HA -0.225 4.121 4.350 -0.007 0.000 0.192 285 E C 2.046 178.514 176.600 -0.220 0.000 0.991 285 E CA 1.175 57.451 56.400 -0.207 0.000 0.799 285 E CB -0.123 29.501 29.700 -0.128 0.000 0.748 285 E HN 0.432 nan 8.360 nan 0.000 0.449 286 K N 0.755 121.049 120.400 -0.176 0.000 2.057 286 K HA -0.139 4.177 4.320 -0.007 0.000 0.207 286 K C 2.081 178.572 176.600 -0.181 0.000 1.049 286 K CA 1.232 57.428 56.287 -0.151 0.000 0.931 286 K CB -0.070 32.361 32.500 -0.115 0.000 0.714 286 K HN 0.075 nan 8.250 nan 0.000 0.440 287 A N 0.703 123.389 122.820 -0.223 0.000 1.897 287 A HA -0.114 4.202 4.320 -0.007 0.000 0.215 287 A C 2.088 179.399 177.584 -0.455 0.000 1.181 287 A CA 1.875 53.778 52.037 -0.223 0.000 0.620 287 A CB -0.566 18.349 19.000 -0.142 0.000 0.821 287 A HN 0.544 nan 8.150 nan 0.000 0.443 288 S N -1.793 113.414 115.700 -0.822 0.000 2.446 288 S HA 0.329 4.795 4.470 -0.007 0.000 0.225 288 S C 1.521 175.729 174.600 -0.654 0.000 1.016 288 S CA 1.148 58.450 58.200 -1.496 0.000 0.943 288 S CB -0.501 61.574 63.200 -1.876 0.000 0.786 288 S HN 1.941 nan 8.310 nan 0.000 0.508 289 G N 1.390 109.959 108.800 -0.386 0.000 2.176 289 G HA2 -0.192 3.764 3.960 -0.007 0.000 0.252 289 G HA3 -0.192 3.764 3.960 -0.007 0.000 0.252 289 G C -0.216 174.577 174.900 -0.177 0.000 1.024 289 G CA 0.366 45.348 45.100 -0.197 0.000 0.755 289 G HN 0.552 nan 8.290 nan 0.000 0.507 290 K N -0.276 119.977 120.400 -0.245 0.000 2.426 290 K HA 0.517 4.833 4.320 -0.007 0.000 0.251 290 K C -0.018 176.493 176.600 -0.148 0.000 0.941 290 K CA -1.063 55.119 56.287 -0.175 0.000 0.808 290 K CB 1.616 34.005 32.500 -0.186 0.000 1.265 290 K HN 0.011 nan 8.250 nan 0.000 0.432 291 K N 1.785 122.130 120.400 -0.092 0.000 2.270 291 K HA 0.346 4.661 4.320 -0.007 0.000 0.276 291 K C 0.201 176.767 176.600 -0.056 0.000 1.023 291 K CA -0.187 56.060 56.287 -0.066 0.000 0.955 291 K CB 0.422 32.895 32.500 -0.046 0.000 0.975 291 K HN 0.545 nan 8.250 nan 0.000 0.471 292 I N 5.582 126.135 120.570 -0.029 0.000 2.464 292 I HA 0.168 4.333 4.170 -0.007 0.000 0.277 292 I C -2.080 174.084 176.117 0.078 0.000 1.040 292 I CA -2.059 59.245 61.300 0.006 0.000 1.153 292 I CB 1.579 39.570 38.000 -0.014 0.000 1.274 292 I HN 0.243 nan 8.210 nan 0.000 0.469 293 P HA 0.276 nan 4.420 nan 0.000 0.274 293 P C -1.358 176.019 177.300 0.127 0.000 1.246 293 P CA 0.032 63.142 63.100 0.016 0.000 0.795 293 P CB 0.549 32.229 31.700 -0.034 0.000 1.006 294 Y N -2.583 117.711 120.300 -0.009 0.000 2.677 294 Y HA 0.658 5.204 4.550 -0.007 0.000 0.334 294 Y C -1.448 174.445 175.900 -0.011 0.000 1.196 294 Y CA -1.233 56.859 58.100 -0.014 0.000 1.059 294 Y CB 1.442 39.880 38.460 -0.037 0.000 1.315 294 Y HN 0.269 nan 8.280 nan 0.000 0.455 295 K N 2.125 122.629 120.400 0.173 0.000 2.427 295 K HA 0.657 4.973 4.320 -0.007 0.000 0.252 295 K C -1.875 174.848 176.600 0.204 0.000 0.931 295 K CA -0.784 55.561 56.287 0.097 0.000 0.793 295 K CB 2.495 35.023 32.500 0.047 0.000 1.211 295 K HN 0.756 nan 8.250 nan 0.000 0.426 296 V N 4.651 124.672 119.914 0.179 0.000 2.488 296 V HA 0.220 4.336 4.120 -0.007 0.000 0.277 296 V C 0.454 176.618 176.094 0.116 0.000 1.046 296 V CA -0.461 61.934 62.300 0.159 0.000 0.986 296 V CB 0.796 32.709 31.823 0.149 0.000 0.989 296 V HN 0.591 nan 8.190 nan 0.000 0.475 297 V N 2.242 122.239 119.914 0.138 0.000 3.182 297 V HA 0.984 5.100 4.120 -0.007 0.000 0.311 297 V C 0.437 176.607 176.094 0.126 0.000 1.221 297 V CA -0.987 61.390 62.300 0.128 0.000 1.060 297 V CB 1.329 33.252 31.823 0.166 0.000 1.164 297 V HN 0.932 nan 8.190 nan 0.000 0.466 298 A N 0.224 123.094 122.820 0.083 0.000 2.492 298 A HA 0.398 4.714 4.320 -0.007 0.000 0.236 298 A C 0.629 178.252 177.584 0.065 0.000 1.078 298 A CA -0.096 51.967 52.037 0.044 0.000 0.773 298 A CB -0.262 18.740 19.000 0.004 0.000 1.023 298 A HN 0.838 nan 8.150 nan 0.000 0.504 299 R N -0.288 120.232 120.500 0.034 0.000 2.679 299 R HA 0.162 4.498 4.340 -0.007 0.000 0.268 299 R C 0.453 176.748 176.300 -0.010 0.000 1.044 299 R CA 0.054 56.201 56.100 0.077 0.000 1.105 299 R CB 0.371 30.684 30.300 0.022 0.000 0.989 299 R HN 0.726 nan 8.270 nan 0.000 0.447 300 R N 2.228 122.724 120.500 -0.007 0.000 2.254 300 R HA 0.010 4.346 4.340 -0.007 0.000 0.318 300 R C -0.400 175.865 176.300 -0.059 0.000 1.031 300 R CA -0.365 55.614 56.100 -0.202 0.000 0.905 300 R CB 0.786 30.874 30.300 -0.353 0.000 1.050 300 R HN 0.654 nan 8.270 nan 0.000 0.456 301 E N 3.488 123.640 120.200 -0.080 0.000 2.608 301 E HA -0.079 4.267 4.350 -0.007 0.000 0.259 301 E C 0.448 177.036 176.600 -0.019 0.000 0.951 301 E CA 1.147 57.526 56.400 -0.036 0.000 0.945 301 E CB 0.227 29.899 29.700 -0.047 0.000 0.916 301 E HN 0.891 nan 8.360 nan 0.000 0.477 302 G N 3.740 112.545 108.800 0.008 0.000 2.225 302 G HA2 -0.261 3.694 3.960 -0.007 0.000 0.254 302 G HA3 -0.261 3.694 3.960 -0.007 0.000 0.254 302 G C -0.168 174.743 174.900 0.018 0.000 0.988 302 G CA 0.175 45.279 45.100 0.006 0.000 0.625 302 G HN 0.699 nan 8.290 nan 0.000 0.527 303 D N 0.769 121.195 120.400 0.044 0.000 2.455 303 D HA 0.416 5.052 4.640 -0.007 0.000 0.241 303 D C 1.158 177.444 176.300 -0.022 0.000 1.138 303 D CA 0.652 54.664 54.000 0.020 0.000 0.877 303 D CB 1.552 42.391 40.800 0.063 0.000 1.187 303 D HN 0.949 nan 8.370 nan 0.000 0.451 304 V N 0.141 119.995 119.914 -0.099 0.000 2.863 304 V HA 0.617 4.733 4.120 -0.007 0.000 0.307 304 V C 1.154 177.063 176.094 -0.307 0.000 1.061 304 V CA -0.156 62.072 62.300 -0.119 0.000 1.024 304 V CB 1.368 33.142 31.823 -0.080 0.000 1.049 304 V HN 0.541 nan 8.190 nan 0.000 0.471 305 A N 3.047 125.728 122.820 -0.231 0.000 1.855 305 A HA 0.566 4.882 4.320 -0.007 0.000 0.215 305 A C 1.319 178.790 177.584 -0.187 0.000 1.191 305 A CA 1.503 53.357 52.037 -0.305 0.000 0.613 305 A CB -0.581 18.443 19.000 0.039 0.000 0.829 305 A HN 2.158 nan 8.150 nan 0.000 0.442 306 A N -2.557 120.220 122.820 -0.072 0.000 2.520 306 A HA 0.557 4.873 4.320 -0.007 0.000 0.298 306 A C -0.957 176.620 177.584 -0.011 0.000 1.051 306 A CA 0.136 52.177 52.037 0.007 0.000 0.690 306 A CB 1.046 20.107 19.000 0.102 0.000 1.281 306 A HN 1.222 nan 8.150 nan 0.000 0.402 307 C N 2.361 121.691 119.300 0.051 0.000 2.811 307 C HA 0.904 5.360 4.460 -0.007 0.000 0.352 307 C C -1.941 173.160 174.990 0.185 0.000 1.098 307 C CA -0.641 58.383 59.018 0.009 0.000 1.295 307 C CB 0.272 28.009 27.740 -0.006 0.000 1.758 307 C HN 1.506 nan 8.230 nan 0.000 0.488 308 Y N 2.825 123.176 120.300 0.085 0.000 2.604 308 Y HA 0.795 5.341 4.550 -0.007 0.000 0.331 308 Y C -0.398 175.399 175.900 -0.173 0.000 1.158 308 Y CA -0.440 57.646 58.100 -0.023 0.000 1.056 308 Y CB 0.474 38.868 38.460 -0.109 0.000 1.330 308 Y HN 0.946 nan 8.280 nan 0.000 0.457 309 A N 1.833 124.347 122.820 -0.509 0.000 2.264 309 A HA 0.513 4.829 4.320 -0.007 0.000 0.304 309 A C -0.689 176.764 177.584 -0.218 0.000 1.100 309 A CA -0.730 50.913 52.037 -0.658 0.000 0.839 309 A CB 0.620 18.865 19.000 -1.258 0.000 1.121 309 A HN 0.752 nan 8.150 nan 0.000 0.496 310 N N 0.866 119.489 118.700 -0.127 0.000 2.511 310 N HA 0.334 5.070 4.740 -0.007 0.000 0.249 310 N C -2.440 173.080 175.510 0.016 0.000 0.971 310 N CA -1.934 51.106 53.050 -0.016 0.000 0.938 310 N CB 1.597 40.103 38.487 0.032 0.000 1.131 310 N HN 0.234 nan 8.380 nan 0.000 0.505 311 P HA 0.102 nan 4.420 nan 0.000 0.262 311 P C 0.798 178.162 177.300 0.106 0.000 1.304 311 P CA 0.114 63.264 63.100 0.084 0.000 0.859 311 P CB 0.128 31.855 31.700 0.045 0.000 1.310 312 S N 0.306 116.057 115.700 0.084 0.000 2.368 312 S HA -0.164 4.302 4.470 -0.007 0.000 0.225 312 S C 1.864 176.530 174.600 0.110 0.000 1.030 312 S CA 0.779 59.026 58.200 0.079 0.000 0.999 312 S CB -1.561 61.676 63.200 0.063 0.000 0.844 312 S HN 0.066 nan 8.310 nan 0.000 0.459 313 L N 2.306 123.622 121.223 0.156 0.000 2.042 313 L HA 0.004 4.339 4.340 -0.007 0.000 0.210 313 L C 2.687 179.665 176.870 0.179 0.000 1.076 313 L CA 1.832 56.798 54.840 0.210 0.000 0.749 313 L CB -1.164 41.070 42.059 0.292 0.000 0.893 313 L HN 0.362 nan 8.230 nan 0.000 0.432 314 A N -1.438 121.493 122.820 0.185 0.000 1.933 314 A HA -0.252 4.064 4.320 -0.007 0.000 0.218 314 A C 2.205 179.843 177.584 0.089 0.000 1.175 314 A CA 1.752 53.826 52.037 0.061 0.000 0.628 314 A CB -0.552 18.627 19.000 0.298 0.000 0.814 314 A HN 0.648 nan 8.150 nan 0.000 0.444 315 Q N -0.616 119.257 119.800 0.121 0.000 2.084 315 Q HA -0.224 4.112 4.340 -0.007 0.000 0.202 315 Q C 2.042 178.063 176.000 0.036 0.000 0.978 315 Q CA 1.896 57.738 55.803 0.065 0.000 0.844 315 Q CB -0.155 28.595 28.738 0.020 0.000 0.898 315 Q HN 0.799 nan 8.270 nan 0.000 0.426 316 E N 0.394 120.618 120.200 0.040 0.000 2.028 316 E HA -0.160 4.185 4.350 -0.007 0.000 0.191 316 E C 1.861 178.475 176.600 0.024 0.000 0.988 316 E CA 1.141 57.564 56.400 0.038 0.000 0.799 316 E CB 0.111 29.847 29.700 0.060 0.000 0.755 316 E HN 0.308 nan 8.360 nan 0.000 0.447 317 E N -0.137 120.064 120.200 0.002 0.000 2.140 317 E HA -0.057 4.289 4.350 -0.007 0.000 0.191 317 E C 1.797 178.314 176.600 -0.139 0.000 0.973 317 E CA 0.274 56.664 56.400 -0.016 0.000 0.829 317 E CB 0.193 29.968 29.700 0.125 0.000 0.781 317 E HN 0.060 nan 8.360 nan 0.000 0.466 318 L N -0.229 120.813 121.223 -0.302 0.000 2.375 318 L HA 0.165 4.501 4.340 -0.007 0.000 0.215 318 L C 1.166 178.018 176.870 -0.031 0.000 1.108 318 L CA 1.340 56.020 54.840 -0.267 0.000 0.830 318 L CB -0.049 41.754 42.059 -0.427 0.000 0.959 318 L HN 0.256 nan 8.230 nan 0.000 0.457 319 G N -1.281 107.530 108.800 0.018 0.000 2.225 319 G HA2 -0.321 3.634 3.960 -0.007 0.000 0.264 319 G HA3 -0.321 3.634 3.960 -0.007 0.000 0.264 319 G C -0.298 174.686 174.900 0.141 0.000 1.060 319 G CA 0.428 45.565 45.100 0.061 0.000 0.833 319 G HN 0.386 nan 8.290 nan 0.000 0.498 320 W N -0.020 121.238 121.300 -0.071 0.000 3.032 320 W HA 0.713 5.369 4.660 -0.007 0.000 0.335 320 W C -0.496 176.002 176.519 -0.035 0.000 1.154 320 W CA -0.422 56.895 57.345 -0.047 0.000 1.204 320 W CB 1.991 31.416 29.460 -0.059 0.000 1.416 320 W HN 0.474 nan 8.180 nan 0.000 0.521 321 T N 3.327 117.272 114.554 -1.015 0.000 2.900 321 T HA 0.647 4.993 4.350 -0.007 0.000 0.303 321 T C -1.110 172.740 174.700 -1.418 0.000 1.142 321 T CA -0.453 60.968 62.100 -1.132 0.000 1.007 321 T CB 1.114 69.695 68.868 -0.477 0.000 1.156 321 T HN 0.839 nan 8.240 nan 0.000 0.490 322 A N 2.667 124.819 122.820 -1.114 0.000 2.539 322 A HA 0.633 4.948 4.320 -0.007 0.000 0.306 322 A C 1.485 178.891 177.584 -0.296 0.000 1.392 322 A CA 0.215 51.910 52.037 -0.570 0.000 1.060 322 A CB -0.520 18.336 19.000 -0.239 0.000 1.134 322 A HN 1.113 nan 8.150 nan 0.000 0.542 323 A N 3.432 126.097 122.820 -0.259 0.000 1.930 323 A HA 0.132 4.448 4.320 -0.007 0.000 0.217 323 A C 0.965 178.488 177.584 -0.102 0.000 1.175 323 A CA 0.694 52.630 52.037 -0.168 0.000 0.627 323 A CB -0.414 18.491 19.000 -0.160 0.000 0.815 323 A HN 0.724 nan 8.150 nan 0.000 0.443 324 L N 0.314 121.487 121.223 -0.083 0.000 2.331 324 L HA 0.491 4.827 4.340 -0.007 0.000 0.278 324 L C 0.980 177.879 176.870 0.049 0.000 1.106 324 L CA -0.455 54.361 54.840 -0.039 0.000 0.824 324 L CB 0.743 42.711 42.059 -0.152 0.000 1.142 324 L HN 0.264 nan 8.230 nan 0.000 0.443 325 G N 1.370 110.197 108.800 0.046 0.000 2.537 325 G HA2 0.312 4.268 3.960 -0.007 0.000 0.297 325 G HA3 0.312 4.268 3.960 -0.007 0.000 0.297 325 G C 0.594 175.538 174.900 0.074 0.000 1.310 325 G CA -0.703 44.439 45.100 0.069 0.000 1.027 325 G HN 0.590 nan 8.290 nan 0.000 0.505 326 L N -0.470 120.771 121.223 0.031 0.000 2.013 326 L HA -0.103 4.233 4.340 -0.007 0.000 0.212 326 L C 2.132 178.951 176.870 -0.086 0.000 1.073 326 L CA 2.448 57.228 54.840 -0.100 0.000 0.753 326 L CB -0.482 41.343 42.059 -0.390 0.000 0.890 326 L HN 0.483 nan 8.230 nan 0.000 0.432 327 D N -0.891 119.475 120.400 -0.057 0.000 2.144 327 D HA -0.142 4.493 4.640 -0.007 0.000 0.199 327 D C 2.302 178.608 176.300 0.010 0.000 0.984 327 D CA 0.682 54.658 54.000 -0.041 0.000 0.834 327 D CB -0.191 40.588 40.800 -0.035 0.000 0.955 327 D HN 0.205 nan 8.370 nan 0.000 0.465 328 R N 0.227 120.755 120.500 0.045 0.000 2.091 328 R HA -0.014 4.321 4.340 -0.007 0.000 0.238 328 R C 2.336 178.742 176.300 0.177 0.000 1.136 328 R CA 0.708 56.867 56.100 0.099 0.000 0.959 328 R CB -0.643 29.708 30.300 0.086 0.000 0.856 328 R HN 0.331 nan 8.270 nan 0.000 0.437 329 M N -0.835 118.868 119.600 0.171 0.000 2.080 329 M HA -0.234 4.242 4.480 -0.007 0.000 0.260 329 M C 2.584 178.884 176.300 -0.000 0.000 1.068 329 M CA 1.622 56.957 55.300 0.058 0.000 1.109 329 M CB -0.373 32.231 32.600 0.007 0.000 1.342 329 M HN 0.143 nan 8.290 nan 0.000 0.405 330 C N 0.289 119.584 119.300 -0.008 0.000 2.446 330 C HA -0.100 4.356 4.460 -0.007 0.000 0.277 330 C C 2.432 177.472 174.990 0.084 0.000 1.275 330 C CA 0.848 59.861 59.018 -0.008 0.000 1.727 330 C CB -1.039 26.652 27.740 -0.080 0.000 2.010 330 C HN 0.555 nan 8.230 nan 0.000 0.486 331 E N 1.024 121.278 120.200 0.090 0.000 2.110 331 E HA -0.188 4.158 4.350 -0.007 0.000 0.193 331 E C 1.501 178.214 176.600 0.189 0.000 0.988 331 E CA 1.310 57.801 56.400 0.151 0.000 0.804 331 E CB -0.169 29.594 29.700 0.105 0.000 0.745 331 E HN 0.601 nan 8.360 nan 0.000 0.458 332 D N 0.407 120.906 120.400 0.164 0.000 2.149 332 D HA -0.113 4.523 4.640 -0.007 0.000 0.201 332 D C 1.894 178.301 176.300 0.179 0.000 0.972 332 D CA 0.479 54.584 54.000 0.174 0.000 0.835 332 D CB -0.153 40.799 40.800 0.254 0.000 0.966 332 D HN 0.073 nan 8.370 nan 0.000 0.476 333 L N 0.160 121.475 121.223 0.154 0.000 2.056 333 L HA -0.066 4.269 4.340 -0.007 0.000 0.207 333 L C 2.013 179.042 176.870 0.264 0.000 1.078 333 L CA 1.610 56.567 54.840 0.195 0.000 0.749 333 L CB -0.839 41.290 42.059 0.116 0.000 0.901 333 L HN 0.240 nan 8.230 nan 0.000 0.433 334 W N 0.839 122.160 121.300 0.037 0.000 2.358 334 W HA -0.246 4.410 4.660 -0.007 0.000 0.303 334 W C 2.641 179.166 176.519 0.010 0.000 1.208 334 W CA 1.517 58.862 57.345 -0.000 0.000 1.274 334 W CB -0.074 29.375 29.460 -0.018 0.000 1.138 334 W HN 0.238 nan 8.180 nan 0.000 0.515 335 R N 0.597 121.089 120.500 -0.014 0.000 2.083 335 R HA -0.266 4.070 4.340 -0.007 0.000 0.237 335 R C 2.407 178.636 176.300 -0.117 0.000 1.137 335 R CA 2.290 58.317 56.100 -0.122 0.000 0.951 335 R CB -1.507 28.812 30.300 0.031 0.000 0.851 335 R HN 0.452 nan 8.270 nan 0.000 0.434 336 W N 1.574 122.780 121.300 -0.156 0.000 2.358 336 W HA -0.256 4.400 4.660 -0.007 0.000 0.303 336 W C 1.685 178.050 176.519 -0.256 0.000 1.208 336 W CA 1.578 58.825 57.345 -0.164 0.000 1.274 336 W CB -0.287 29.115 29.460 -0.097 0.000 1.138 336 W HN 0.233 nan 8.180 nan 0.000 0.515 337 Q N 1.309 120.782 119.800 -0.545 0.000 2.119 337 Q HA -0.203 4.133 4.340 -0.007 0.000 0.201 337 Q C 2.373 177.922 176.000 -0.752 0.000 0.972 337 Q CA 2.324 57.688 55.803 -0.731 0.000 0.847 337 Q CB -0.506 28.008 28.738 -0.372 0.000 0.903 337 Q HN 0.273 nan 8.270 nan 0.000 0.433 338 K N -0.504 119.376 120.400 -0.866 0.000 2.031 338 K HA -0.108 4.208 4.320 -0.007 0.000 0.205 338 K C 2.040 178.329 176.600 -0.519 0.000 1.049 338 K CA 1.364 57.154 56.287 -0.828 0.000 0.939 338 K CB 0.056 31.937 32.500 -1.032 0.000 0.717 338 K HN 0.324 nan 8.250 nan 0.000 0.438 339 Q N -0.072 119.466 119.800 -0.436 0.000 2.369 339 Q HA -0.024 4.311 4.340 -0.007 0.000 0.206 339 Q C -0.128 175.661 176.000 -0.351 0.000 0.963 339 Q CA 0.664 56.287 55.803 -0.299 0.000 0.894 339 Q CB 0.216 28.852 28.738 -0.170 0.000 0.965 339 Q HN 0.276 nan 8.270 nan 0.000 0.475 340 N N 0.318 118.682 118.700 -0.559 0.000 2.733 340 N HA 0.131 4.867 4.740 -0.007 0.000 0.271 340 N C -2.398 172.699 175.510 -0.688 0.000 1.720 340 N CA -0.940 51.715 53.050 -0.659 0.000 0.803 340 N CB 1.352 39.209 38.487 -1.050 0.000 1.208 340 N HN -0.020 nan 8.380 nan 0.000 0.498 341 P HA -0.161 nan 4.420 nan 0.000 0.217 341 P C 1.032 178.121 177.300 -0.351 0.000 1.148 341 P CA 1.583 64.452 63.100 -0.385 0.000 0.834 341 P CB 0.220 31.758 31.700 -0.269 0.000 0.783 342 S N -2.717 112.774 115.700 -0.348 0.000 2.651 342 S HA 0.555 5.021 4.470 -0.007 0.000 0.246 342 S C 0.887 175.284 174.600 -0.339 0.000 1.039 342 S CA -0.014 58.016 58.200 -0.283 0.000 1.013 342 S CB -0.488 62.595 63.200 -0.194 0.000 0.861 342 S HN 0.434 nan 8.310 nan 0.000 0.485 343 G N 1.584 110.071 108.800 -0.521 0.000 2.553 343 G HA2 -0.199 3.757 3.960 -0.007 0.000 0.242 343 G HA3 -0.199 3.757 3.960 -0.007 0.000 0.242 343 G C -0.569 174.053 174.900 -0.463 0.000 1.277 343 G CA -0.404 44.372 45.100 -0.540 0.000 0.910 343 G HN 0.391 nan 8.290 nan 0.000 0.576 344 F N 1.722 121.532 119.950 -0.234 0.000 2.418 344 F HA 0.586 5.109 4.527 -0.006 0.000 0.341 344 F C 1.293 176.609 175.800 -0.806 0.000 1.120 344 F CA 0.734 58.512 58.000 -0.370 0.000 1.232 344 F CB 1.487 40.286 39.000 -0.335 0.000 1.175 344 F HN 0.907 nan 8.300 nan 0.000 0.569 345 G N 0.029 108.670 108.800 -0.264 0.000 2.690 345 G HA2 0.516 4.472 3.960 -0.007 0.000 0.293 345 G HA3 0.516 4.472 3.960 -0.007 0.000 0.293 345 G C -0.971 174.014 174.900 0.142 0.000 1.399 345 G CA -0.886 44.107 45.100 -0.179 0.000 0.890 345 G HN 0.710 nan 8.290 nan 0.000 0.485 346 T N -0.969 113.773 114.554 0.315 0.000 2.856 346 T HA 0.321 4.667 4.350 -0.007 0.000 0.306 346 T C 0.467 175.233 174.700 0.111 0.000 1.062 346 T CA -0.211 62.027 62.100 0.229 0.000 1.083 346 T CB 0.892 69.864 68.868 0.174 0.000 0.984 346 T HN 0.544 nan 8.240 nan 0.000 0.542 347 Q N 0.938 120.783 119.800 0.076 0.000 2.315 347 Q HA 0.378 4.713 4.340 -0.007 0.000 0.289 347 Q C 0.736 176.757 176.000 0.034 0.000 1.044 347 Q CA -0.305 55.526 55.803 0.046 0.000 0.920 347 Q CB 0.447 29.203 28.738 0.031 0.000 1.214 347 Q HN 0.918 nan 8.270 nan 0.000 0.392 348 A N 0.000 122.834 122.820 0.023 0.000 2.254 348 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 348 A CA 0.000 52.046 52.037 0.014 0.000 0.836 348 A CB 0.000 19.003 19.000 0.005 0.000 0.831 348 A HN 0.000 nan 8.150 nan 0.000 0.486