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 1ari_1_B DATA FIRST_RESID 5 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGVYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKNYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGTGALRV AADFLAKNTS VKXXRXXXVW VSNPSHPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSKNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRAN YSNPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VXAVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.199 176.300 -0.168 0.000 1.140 5 M CA 0.000 55.098 55.300 -0.337 0.000 0.988 5 M CB 0.000 32.200 32.600 -0.668 0.000 1.302 6 F N 1.402 121.353 119.950 0.002 0.000 2.727 6 F HA 0.364 4.890 4.527 -0.003 0.000 0.302 6 F C 1.331 177.132 175.800 0.002 0.000 1.097 6 F CA 0.411 58.412 58.000 0.002 0.000 1.330 6 F CB -0.796 38.206 39.000 0.002 0.000 1.084 6 F HN 0.212 nan 8.300 nan 0.000 0.578 7 E N 0.053 120.324 120.200 0.119 0.000 2.333 7 E HA -0.164 4.184 4.350 -0.003 0.000 0.198 7 E C 1.316 177.954 176.600 0.065 0.000 1.007 7 E CA 0.982 57.428 56.400 0.076 0.000 0.845 7 E CB -0.338 29.381 29.700 0.032 0.000 0.766 7 E HN 0.194 nan 8.360 nan 0.000 0.507 8 N N -0.210 118.532 118.700 0.071 0.000 2.254 8 N HA 0.139 4.877 4.740 -0.003 0.000 0.190 8 N C 0.059 175.604 175.510 0.058 0.000 1.107 8 N CA -0.060 53.022 53.050 0.053 0.000 0.869 8 N CB 0.417 38.928 38.487 0.040 0.000 0.983 8 N HN 0.120 nan 8.380 nan 0.000 0.487 9 I N 0.614 121.235 120.570 0.085 0.000 3.003 9 I HA -0.106 4.062 4.170 -0.003 0.000 0.294 9 I C 0.879 177.019 176.117 0.037 0.000 1.237 9 I CA 0.748 62.087 61.300 0.065 0.000 1.417 9 I CB 0.357 38.396 38.000 0.065 0.000 1.340 9 I HN -0.048 nan 8.210 nan 0.000 0.594 10 T N 4.296 118.864 114.554 0.023 0.000 2.885 10 T HA 0.611 4.959 4.350 -0.003 0.000 0.285 10 T C -0.196 174.507 174.700 0.005 0.000 1.019 10 T CA -0.605 61.504 62.100 0.014 0.000 1.010 10 T CB 1.212 70.088 68.868 0.013 0.000 1.022 10 T HN 0.695 nan 8.240 nan 0.000 0.466 11 A N 2.661 125.483 122.820 0.003 0.000 2.462 11 A HA 0.645 4.963 4.320 -0.003 0.000 0.243 11 A C 0.600 178.183 177.584 -0.003 0.000 1.076 11 A CA -0.106 51.930 52.037 -0.002 0.000 0.773 11 A CB -0.281 18.718 19.000 -0.001 0.000 1.010 11 A HN 1.160 nan 8.150 nan 0.000 0.493 12 A N 3.186 126.002 122.820 -0.006 0.000 2.303 12 A HA 0.712 5.030 4.320 -0.003 0.000 0.317 12 A C -2.108 175.474 177.584 -0.003 0.000 1.149 12 A CA -1.414 50.620 52.037 -0.005 0.000 0.822 12 A CB -0.280 18.715 19.000 -0.009 0.000 1.131 12 A HN 0.750 nan 8.150 nan 0.000 0.493 13 P HA 0.441 nan 4.420 nan 0.000 0.276 13 P C 0.110 177.410 177.300 -0.001 0.000 1.230 13 P CA -0.085 63.014 63.100 -0.001 0.000 0.776 13 P CB 0.769 32.468 31.700 -0.001 0.000 0.888 14 A N 2.420 125.241 122.820 0.003 0.000 2.613 14 A HA -0.083 4.235 4.320 -0.003 0.000 0.230 14 A C 0.370 177.955 177.584 0.002 0.000 1.051 14 A CA 0.192 52.232 52.037 0.006 0.000 0.754 14 A CB -0.528 18.480 19.000 0.013 0.000 0.979 14 A HN 0.665 nan 8.150 nan 0.000 0.510 15 D N 2.320 122.722 120.400 0.002 0.000 2.358 15 D HA 0.301 4.939 4.640 -0.003 0.000 0.258 15 D C -1.219 175.077 176.300 -0.007 0.000 1.223 15 D CA -1.257 52.741 54.000 -0.003 0.000 0.886 15 D CB 0.786 41.586 40.800 0.000 0.000 1.120 15 D HN 0.193 nan 8.370 nan 0.000 0.482 16 P HA -0.213 nan 4.420 nan 0.000 0.218 16 P C 1.087 178.366 177.300 -0.034 0.000 1.154 16 P CA 1.293 64.374 63.100 -0.031 0.000 0.872 16 P CB 0.263 31.930 31.700 -0.055 0.000 0.790 17 I N -2.296 118.245 120.570 -0.049 0.000 2.368 17 I HA -0.116 4.053 4.170 -0.003 0.000 0.238 17 I C 2.293 178.408 176.117 -0.004 0.000 1.076 17 I CA 0.477 61.752 61.300 -0.041 0.000 1.397 17 I CB -0.752 37.204 38.000 -0.073 0.000 1.141 17 I HN -0.218 nan 8.210 nan 0.000 0.430 18 L N 1.047 122.271 121.223 0.002 0.000 2.013 18 L HA -0.197 4.141 4.340 -0.003 0.000 0.212 18 L C 2.510 179.393 176.870 0.022 0.000 1.073 18 L CA 2.341 57.187 54.840 0.010 0.000 0.753 18 L CB -1.670 40.395 42.059 0.009 0.000 0.890 18 L HN 0.336 nan 8.230 nan 0.000 0.432 19 G N -1.002 107.813 108.800 0.025 0.000 2.469 19 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.219 19 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.219 19 G C 1.592 176.538 174.900 0.076 0.000 1.150 19 G CA 0.782 45.906 45.100 0.041 0.000 0.763 19 G HN 0.282 nan 8.290 nan 0.000 0.561 20 L N 1.402 122.678 121.223 0.089 0.000 2.137 20 L HA -0.136 4.203 4.340 -0.003 0.000 0.213 20 L C 3.190 180.169 176.870 0.182 0.000 1.085 20 L CA 1.684 56.625 54.840 0.167 0.000 0.760 20 L CB -1.056 41.082 42.059 0.132 0.000 0.893 20 L HN 0.332 nan 8.230 nan 0.000 0.434 21 A N -1.383 121.494 122.820 0.095 0.000 1.933 21 A HA -0.204 4.114 4.320 -0.003 0.000 0.218 21 A C 2.043 179.702 177.584 0.126 0.000 1.175 21 A CA 1.743 53.831 52.037 0.086 0.000 0.628 21 A CB -0.493 18.524 19.000 0.028 0.000 0.814 21 A HN 0.406 nan 8.150 nan 0.000 0.444 22 D N 0.062 120.522 120.400 0.100 0.000 2.077 22 D HA -0.088 4.550 4.640 -0.003 0.000 0.196 22 D C 2.021 178.381 176.300 0.100 0.000 0.986 22 D CA 0.998 55.046 54.000 0.080 0.000 0.829 22 D CB -0.389 40.443 40.800 0.053 0.000 0.983 22 D HN 0.367 nan 8.370 nan 0.000 0.453 23 L N -0.125 121.189 121.223 0.152 0.000 2.034 23 L HA -0.243 4.095 4.340 -0.003 0.000 0.217 23 L C 2.425 179.423 176.870 0.212 0.000 1.077 23 L CA 1.249 56.217 54.840 0.213 0.000 0.769 23 L CB -0.544 41.711 42.059 0.326 0.000 0.890 23 L HN 0.069 nan 8.230 nan 0.000 0.435 24 F N 0.704 120.651 119.950 -0.006 0.000 2.146 24 F HA -0.113 4.412 4.527 -0.002 0.000 0.298 24 F C 1.923 177.570 175.800 -0.255 0.000 1.096 24 F CA 1.000 58.718 58.000 -0.469 0.000 1.275 24 F CB -0.056 38.579 39.000 -0.607 0.000 1.008 24 F HN -0.180 nan 8.300 nan 0.000 0.480 25 R N 0.141 120.617 120.500 -0.040 0.000 4.792 25 R HA 0.376 4.714 4.340 -0.003 0.000 0.205 25 R C 0.098 176.335 176.300 -0.105 0.000 1.875 25 R CA 0.661 56.716 56.100 -0.075 0.000 1.588 25 R CB -0.347 29.983 30.300 0.050 0.000 1.401 25 R HN 0.369 nan 8.270 nan 0.000 0.834 26 A N 0.004 122.713 122.820 -0.185 0.000 2.509 26 A HA -0.051 4.267 4.320 -0.003 0.000 0.157 26 A C -0.655 176.861 177.584 -0.114 0.000 1.886 26 A CA -0.356 51.617 52.037 -0.106 0.000 1.223 26 A CB 0.044 19.022 19.000 -0.037 0.000 1.330 26 A HN 0.483 nan 8.150 nan 0.000 0.381 27 D N 0.912 121.207 120.400 -0.175 0.000 2.295 27 D HA 0.379 5.017 4.640 -0.003 0.000 0.248 27 D C -0.254 175.951 176.300 -0.158 0.000 1.154 27 D CA -0.050 53.879 54.000 -0.119 0.000 0.857 27 D CB 0.719 41.494 40.800 -0.041 0.000 1.117 27 D HN 0.133 nan 8.370 nan 0.000 0.468 28 E N 3.096 123.238 120.200 -0.097 0.000 2.325 28 E HA 0.115 4.464 4.350 -0.003 0.000 0.295 28 E C -0.179 176.379 176.600 -0.070 0.000 1.461 28 E CA -0.249 56.097 56.400 -0.091 0.000 1.698 28 E CB 0.086 29.746 29.700 -0.068 0.000 1.496 28 E HN 0.411 nan 8.360 nan 0.000 0.474 29 R N 1.656 122.107 120.500 -0.081 0.000 2.265 29 R HA 0.170 4.508 4.340 -0.003 0.000 0.328 29 R C -1.397 174.875 176.300 -0.047 0.000 0.969 29 R CA -1.736 54.337 56.100 -0.045 0.000 0.832 29 R CB 1.229 31.519 30.300 -0.016 0.000 1.139 29 R HN 0.037 nan 8.270 nan 0.000 0.457 30 P HA -0.210 nan 4.420 nan 0.000 0.218 30 P C 0.641 177.941 177.300 0.001 0.000 1.165 30 P CA 1.525 64.617 63.100 -0.013 0.000 0.922 30 P CB 0.180 31.880 31.700 0.000 0.000 0.794 31 G N 0.277 109.092 108.800 0.025 0.000 4.699 31 G HA2 0.268 4.226 3.960 -0.003 0.000 0.308 31 G HA3 0.268 4.226 3.960 -0.003 0.000 0.308 31 G C 0.269 175.220 174.900 0.086 0.000 1.399 31 G CA -0.562 44.568 45.100 0.050 0.000 1.221 31 G HN 0.372 nan 8.290 nan 0.000 0.596 32 K N -0.110 120.338 120.400 0.079 0.000 2.140 32 K HA 0.574 4.893 4.320 -0.003 0.000 0.237 32 K C -0.748 176.008 176.600 0.261 0.000 1.045 32 K CA -0.413 55.973 56.287 0.166 0.000 0.896 32 K CB 1.342 33.856 32.500 0.023 0.000 1.122 32 K HN 0.080 nan 8.250 nan 0.000 0.503 33 I N 0.913 121.702 120.570 0.365 0.000 2.560 33 I HA 0.096 4.265 4.170 -0.003 0.000 0.283 33 I C -1.165 174.998 176.117 0.078 0.000 1.115 33 I CA -0.620 60.800 61.300 0.199 0.000 1.066 33 I CB 1.812 39.886 38.000 0.123 0.000 1.221 33 I HN 0.744 nan 8.210 nan 0.000 0.450 34 N N 6.803 125.277 118.700 -0.377 0.000 2.411 34 N HA 0.373 5.111 4.740 -0.003 0.000 0.259 34 N C 0.054 175.379 175.510 -0.308 0.000 1.103 34 N CA -0.257 52.352 53.050 -0.735 0.000 0.954 34 N CB 0.763 38.276 38.487 -1.623 0.000 1.085 34 N HN 0.620 nan 8.380 nan 0.000 0.485 35 L N 2.831 123.982 121.223 -0.120 0.000 3.122 35 L HA 0.348 4.686 4.340 -0.003 0.000 0.274 35 L C 1.602 178.457 176.870 -0.024 0.000 1.222 35 L CA -0.357 54.435 54.840 -0.080 0.000 1.028 35 L CB 0.425 42.450 42.059 -0.057 0.000 1.386 35 L HN 0.679 nan 8.230 nan 0.000 0.578 36 G N 0.854 109.633 108.800 -0.034 0.000 2.658 36 G HA2 -0.007 3.951 3.960 -0.003 0.000 0.217 36 G HA3 -0.007 3.951 3.960 -0.003 0.000 0.217 36 G C 0.525 175.438 174.900 0.021 0.000 1.319 36 G CA -0.089 45.014 45.100 0.004 0.000 0.885 36 G HN 0.089 nan 8.290 nan 0.000 0.553 37 I N 1.442 122.001 120.570 -0.019 0.000 2.882 37 I HA 0.454 4.622 4.170 -0.003 0.000 0.286 37 I C 1.042 177.213 176.117 0.089 0.000 1.139 37 I CA -0.035 61.279 61.300 0.022 0.000 1.379 37 I CB 1.180 39.153 38.000 -0.044 0.000 1.410 37 I HN 0.155 nan 8.210 nan 0.000 0.594 38 G N 7.044 115.974 108.800 0.217 0.000 2.915 38 G HA2 0.474 4.432 3.960 -0.003 0.000 0.298 38 G HA3 0.474 4.432 3.960 -0.003 0.000 0.298 38 G C -0.748 174.136 174.900 -0.027 0.000 0.837 38 G CA -0.026 45.213 45.100 0.233 0.000 1.752 38 G HN 0.712 nan 8.290 nan 0.000 0.526 39 V N 0.819 120.648 119.914 -0.143 0.000 2.789 39 V HA 0.686 4.804 4.120 -0.003 0.000 0.311 39 V C -0.838 175.240 176.094 -0.026 0.000 1.073 39 V CA -1.817 60.332 62.300 -0.252 0.000 0.921 39 V CB 1.449 32.949 31.823 -0.540 0.000 1.009 39 V HN 0.444 nan 8.190 nan 0.000 0.426 40 Y N 3.644 123.991 120.300 0.079 0.000 2.411 40 Y HA 0.641 5.189 4.550 -0.004 0.000 0.333 40 Y C 0.177 176.117 175.900 0.066 0.000 1.186 40 Y CA 0.412 58.567 58.100 0.091 0.000 1.381 40 Y CB 1.146 39.736 38.460 0.217 0.000 1.273 40 Y HN 0.867 nan 8.280 nan 0.000 0.546 41 K N 4.116 123.997 120.400 -0.866 0.000 2.426 41 K HA 0.251 4.569 4.320 -0.003 0.000 0.251 41 K C -1.192 174.973 176.600 -0.725 0.000 0.941 41 K CA -0.848 55.122 56.287 -0.528 0.000 0.808 41 K CB 1.169 33.484 32.500 -0.308 0.000 1.265 41 K HN 0.755 nan 8.250 nan 0.000 0.432 42 D N 0.672 120.950 120.400 -0.202 0.000 2.529 42 D HA 0.075 4.714 4.640 -0.003 0.000 0.273 42 D C 0.284 176.546 176.300 -0.064 0.000 1.197 42 D CA -0.292 53.684 54.000 -0.041 0.000 1.070 42 D CB 0.610 41.503 40.800 0.155 0.000 1.134 42 D HN 0.456 nan 8.370 nan 0.000 0.590 43 E N -1.027 119.167 120.200 -0.010 0.000 2.267 43 E HA -0.136 4.212 4.350 -0.003 0.000 0.197 43 E C 1.689 178.278 176.600 -0.018 0.000 0.998 43 E CA 2.067 58.457 56.400 -0.016 0.000 0.830 43 E CB -0.731 28.973 29.700 0.006 0.000 0.751 43 E HN 0.707 nan 8.360 nan 0.000 0.491 44 T N -3.766 110.783 114.554 -0.008 0.000 3.065 44 T HA 0.325 4.673 4.350 -0.003 0.000 0.252 44 T C 1.525 176.216 174.700 -0.015 0.000 1.099 44 T CA 0.170 62.268 62.100 -0.004 0.000 1.063 44 T CB 0.361 69.236 68.868 0.011 0.000 0.948 44 T HN 0.324 nan 8.240 nan 0.000 0.506 45 G N 0.672 109.450 108.800 -0.036 0.000 2.141 45 G HA2 -0.091 3.868 3.960 -0.003 0.000 0.195 45 G HA3 -0.091 3.868 3.960 -0.003 0.000 0.195 45 G C -0.303 174.573 174.900 -0.039 0.000 1.012 45 G CA -0.021 45.046 45.100 -0.055 0.000 0.696 45 G HN 0.778 nan 8.290 nan 0.000 0.508 46 K N 0.117 120.508 120.400 -0.015 0.000 2.512 46 K HA 0.753 5.072 4.320 -0.003 0.000 0.263 46 K C -0.094 176.549 176.600 0.072 0.000 0.966 46 K CA -0.319 55.980 56.287 0.019 0.000 0.851 46 K CB 1.145 33.665 32.500 0.033 0.000 1.395 46 K HN 0.077 nan 8.250 nan 0.000 0.440 47 T N 4.466 119.084 114.554 0.107 0.000 2.794 47 T HA 0.414 4.763 4.350 -0.003 0.000 0.304 47 T C -2.305 172.505 174.700 0.184 0.000 0.973 47 T CA -1.181 61.045 62.100 0.209 0.000 0.972 47 T CB 0.491 69.490 68.868 0.219 0.000 0.952 47 T HN 0.380 nan 8.240 nan 0.000 0.509 48 P HA 0.436 nan 4.420 nan 0.000 0.285 48 P C -0.543 176.834 177.300 0.128 0.000 1.269 48 P CA -0.783 62.398 63.100 0.135 0.000 0.844 48 P CB 0.819 32.592 31.700 0.122 0.000 1.094 49 V N 2.662 122.635 119.914 0.098 0.000 2.508 49 V HA -0.004 4.115 4.120 -0.003 0.000 0.281 49 V C 1.031 177.172 176.094 0.079 0.000 1.041 49 V CA -0.356 61.996 62.300 0.087 0.000 1.016 49 V CB -0.038 31.830 31.823 0.075 0.000 0.984 49 V HN 0.403 nan 8.190 nan 0.000 0.478 50 L N 4.852 126.122 121.223 0.077 0.000 2.499 50 L HA 0.029 4.368 4.340 -0.003 0.000 0.281 50 L C 1.969 178.881 176.870 0.071 0.000 1.234 50 L CA 1.411 56.292 54.840 0.069 0.000 0.839 50 L CB 0.789 42.900 42.059 0.086 0.000 1.104 50 L HN 0.941 nan 8.230 nan 0.000 0.500 51 T N -1.076 113.513 114.554 0.058 0.000 2.777 51 T HA -0.140 4.208 4.350 -0.003 0.000 0.266 51 T C 1.869 176.609 174.700 0.066 0.000 1.040 51 T CA 1.534 63.666 62.100 0.054 0.000 1.141 51 T CB -0.174 68.718 68.868 0.040 0.000 0.868 51 T HN 0.766 nan 8.240 nan 0.000 0.444 52 S N 1.200 116.952 115.700 0.088 0.000 2.370 52 S HA -0.097 4.371 4.470 -0.003 0.000 0.226 52 S C 2.087 176.735 174.600 0.081 0.000 1.033 52 S CA 1.443 59.704 58.200 0.100 0.000 1.011 52 S CB -1.186 62.121 63.200 0.178 0.000 0.852 52 S HN 0.415 nan 8.310 nan 0.000 0.457 53 V N 2.539 122.510 119.914 0.095 0.000 2.295 53 V HA -0.154 3.965 4.120 -0.003 0.000 0.246 53 V C 2.817 178.949 176.094 0.064 0.000 1.049 53 V CA 1.843 64.187 62.300 0.073 0.000 1.024 53 V CB -0.662 31.218 31.823 0.094 0.000 0.648 53 V HN 0.434 nan 8.190 nan 0.000 0.447 54 K N -0.057 120.384 120.400 0.068 0.000 2.103 54 K HA -0.166 4.152 4.320 -0.003 0.000 0.207 54 K C 2.238 178.876 176.600 0.063 0.000 1.048 54 K CA 1.064 57.390 56.287 0.066 0.000 0.930 54 K CB -0.283 32.251 32.500 0.057 0.000 0.716 54 K HN 0.353 nan 8.250 nan 0.000 0.444 55 K N 0.621 121.055 120.400 0.057 0.000 1.985 55 K HA -0.083 4.236 4.320 -0.003 0.000 0.210 55 K C 2.217 178.855 176.600 0.064 0.000 1.047 55 K CA 1.331 57.652 56.287 0.057 0.000 0.932 55 K CB -0.555 31.973 32.500 0.046 0.000 0.716 55 K HN 0.110 nan 8.250 nan 0.000 0.439 56 A N 1.852 124.689 122.820 0.028 0.000 1.892 56 A HA -0.230 4.089 4.320 -0.003 0.000 0.218 56 A C 2.033 179.648 177.584 0.052 0.000 1.188 56 A CA 1.939 53.972 52.037 -0.007 0.000 0.631 56 A CB -0.563 18.388 19.000 -0.081 0.000 0.822 56 A HN 0.450 nan 8.150 nan 0.000 0.447 57 E N -1.037 119.196 120.200 0.054 0.000 2.209 57 E HA -0.258 4.090 4.350 -0.003 0.000 0.196 57 E C 2.168 178.832 176.600 0.106 0.000 0.993 57 E CA 1.306 57.764 56.400 0.098 0.000 0.819 57 E CB -0.115 29.677 29.700 0.153 0.000 0.745 57 E HN 0.830 nan 8.360 nan 0.000 0.477 58 Q N -0.335 119.524 119.800 0.098 0.000 2.163 58 Q HA -0.154 4.185 4.340 -0.003 0.000 0.198 58 Q C 1.887 177.936 176.000 0.081 0.000 0.954 58 Q CA 0.705 56.555 55.803 0.078 0.000 0.851 58 Q CB -0.040 28.738 28.738 0.067 0.000 0.928 58 Q HN 0.315 nan 8.270 nan 0.000 0.459 59 Y N 0.415 120.709 120.300 -0.010 0.000 2.224 59 Y HA -0.268 4.281 4.550 -0.002 0.000 0.289 59 Y C 1.522 177.406 175.900 -0.027 0.000 1.146 59 Y CA 1.088 59.176 58.100 -0.020 0.000 1.182 59 Y CB -0.079 38.364 38.460 -0.029 0.000 0.983 59 Y HN 0.143 nan 8.280 nan 0.000 0.524 60 L N 0.137 121.478 121.223 0.197 0.000 1.970 60 L HA -0.278 4.060 4.340 -0.003 0.000 0.212 60 L C 2.575 179.439 176.870 -0.010 0.000 1.071 60 L CA 1.547 56.444 54.840 0.095 0.000 0.751 60 L CB -1.735 40.347 42.059 0.039 0.000 0.889 60 L HN 0.367 nan 8.230 nan 0.000 0.432 61 L N -0.265 120.963 121.223 0.009 0.000 1.957 61 L HA -0.347 3.992 4.340 -0.003 0.000 0.228 61 L C 2.572 179.402 176.870 -0.067 0.000 1.086 61 L CA 2.046 56.878 54.840 -0.012 0.000 0.796 61 L CB -0.476 41.586 42.059 0.004 0.000 0.900 61 L HN 0.418 nan 8.230 nan 0.000 0.439 62 E N -0.533 119.605 120.200 -0.103 0.000 2.209 62 E HA -0.234 4.114 4.350 -0.003 0.000 0.196 62 E C 1.284 177.755 176.600 -0.215 0.000 0.993 62 E CA 1.659 57.970 56.400 -0.148 0.000 0.819 62 E CB -0.172 29.427 29.700 -0.168 0.000 0.745 62 E HN 0.645 nan 8.360 nan 0.000 0.477 63 N N -0.422 118.098 118.700 -0.300 0.000 2.197 63 N HA 0.069 4.807 4.740 -0.003 0.000 0.201 63 N C 0.125 175.543 175.510 -0.153 0.000 1.148 63 N CA -0.086 52.778 53.050 -0.310 0.000 0.883 63 N CB 0.765 38.871 38.487 -0.635 0.000 1.012 63 N HN 0.032 nan 8.380 nan 0.000 0.507 67 T N 0.558 115.095 114.554 -0.028 0.000 2.885 67 T HA 0.556 4.904 4.350 -0.003 0.000 0.322 67 T C -1.281 173.396 174.700 -0.039 0.000 1.387 67 T CA -0.634 61.445 62.100 -0.034 0.000 1.041 67 T CB 2.098 70.947 68.868 -0.031 0.000 1.287 67 T HN 0.135 nan 8.240 nan 0.000 0.491 68 K N 1.660 122.025 120.400 -0.058 0.000 2.455 68 K HA 0.243 4.561 4.320 -0.003 0.000 0.206 68 K C 0.750 177.278 176.600 -0.121 0.000 1.027 68 K CA -0.289 55.955 56.287 -0.073 0.000 1.113 68 K CB 0.218 32.677 32.500 -0.068 0.000 0.850 68 K HN 0.491 nan 8.250 nan 0.000 0.503 69 N N 0.543 119.178 118.700 -0.107 0.000 2.239 69 N HA -0.103 4.635 4.740 -0.003 0.000 0.225 69 N C -0.717 174.741 175.510 -0.086 0.000 1.283 69 N CA 0.072 53.043 53.050 -0.131 0.000 0.868 69 N CB 0.332 38.791 38.487 -0.047 0.000 1.098 69 N HN -0.051 nan 8.380 nan 0.000 0.436 70 Y N 1.530 121.832 120.300 0.002 0.000 2.544 70 Y HA 0.056 4.604 4.550 -0.003 0.000 0.330 70 Y C 0.824 176.727 175.900 0.005 0.000 1.136 70 Y CA 0.072 58.175 58.100 0.005 0.000 1.417 70 Y CB 0.260 38.724 38.460 0.007 0.000 1.229 70 Y HN 0.279 nan 8.280 nan 0.000 0.532 71 L N 2.421 123.763 121.223 0.199 0.000 2.475 71 L HA 0.275 4.613 4.340 -0.003 0.000 0.250 71 L C 1.279 178.210 176.870 0.103 0.000 1.224 71 L CA -0.113 54.791 54.840 0.108 0.000 0.821 71 L CB 0.185 42.286 42.059 0.070 0.000 1.141 71 L HN 0.795 nan 8.230 nan 0.000 0.494 72 G N -0.247 108.596 108.800 0.072 0.000 2.588 72 G HA2 0.275 4.233 3.960 -0.003 0.000 0.281 72 G HA3 0.275 4.233 3.960 -0.003 0.000 0.281 72 G C 0.888 175.816 174.900 0.047 0.000 1.236 72 G CA -0.608 44.526 45.100 0.057 0.000 0.969 72 G HN 0.634 nan 8.290 nan 0.000 0.504 73 I N 0.071 120.653 120.570 0.020 0.000 2.567 73 I HA -0.089 4.079 4.170 -0.003 0.000 0.257 73 I C 1.386 177.525 176.117 0.037 0.000 1.184 73 I CA 1.271 62.565 61.300 -0.010 0.000 1.451 73 I CB -0.132 37.824 38.000 -0.074 0.000 1.089 73 I HN 0.521 nan 8.210 nan 0.000 0.441 74 D N 0.215 120.672 120.400 0.096 0.000 2.424 74 D HA 0.262 4.901 4.640 -0.003 0.000 0.220 74 D C 0.959 177.363 176.300 0.172 0.000 1.150 74 D CA 0.293 54.403 54.000 0.182 0.000 0.831 74 D CB -0.040 40.976 40.800 0.361 0.000 0.981 74 D HN 0.290 nan 8.370 nan 0.000 0.500 75 G N 0.932 109.796 108.800 0.107 0.000 2.598 75 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.244 75 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.244 75 G C -0.233 174.701 174.900 0.057 0.000 1.302 75 G CA -0.227 44.904 45.100 0.051 0.000 0.903 75 G HN 0.345 nan 8.290 nan 0.000 0.575 76 I N 2.408 122.988 120.570 0.017 0.000 2.529 76 I HA 0.232 4.400 4.170 -0.003 0.000 0.284 76 I C -1.035 175.154 176.117 0.121 0.000 1.082 76 I CA -1.493 59.835 61.300 0.045 0.000 1.406 76 I CB 1.532 39.532 38.000 -0.000 0.000 1.405 76 I HN 0.315 nan 8.210 nan 0.000 0.548 77 P HA -0.048 nan 4.420 nan 0.000 0.230 77 P C 1.106 178.443 177.300 0.060 0.000 1.168 77 P CA 0.640 63.786 63.100 0.077 0.000 0.793 77 P CB 0.314 32.042 31.700 0.046 0.000 0.851 78 E N -0.622 119.611 120.200 0.055 0.000 2.158 78 E HA -0.108 4.241 4.350 -0.003 0.000 0.191 78 E C 1.663 178.276 176.600 0.021 0.000 0.982 78 E CA 0.561 56.972 56.400 0.019 0.000 0.823 78 E CB -1.003 28.694 29.700 -0.005 0.000 0.766 78 E HN 0.083 nan 8.360 nan 0.000 0.468 79 F N 0.225 120.125 119.950 -0.082 0.000 2.134 79 F HA -0.016 4.510 4.527 -0.003 0.000 0.299 79 F C 1.956 177.731 175.800 -0.042 0.000 1.097 79 F CA 2.057 59.994 58.000 -0.105 0.000 1.264 79 F CB -0.651 38.285 39.000 -0.108 0.000 1.001 79 F HN 0.110 nan 8.300 nan 0.000 0.479 80 G N 0.011 108.869 108.800 0.097 0.000 2.421 80 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.216 80 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.216 80 G C 1.838 176.698 174.900 -0.066 0.000 1.171 80 G CA 0.770 45.882 45.100 0.019 0.000 0.775 80 G HN 0.336 nan 8.290 nan 0.000 0.543 81 R N -0.630 119.843 120.500 -0.044 0.000 2.070 81 R HA -0.080 4.258 4.340 -0.003 0.000 0.233 81 R C 2.781 179.039 176.300 -0.069 0.000 1.137 81 R CA 1.671 57.745 56.100 -0.043 0.000 0.945 81 R CB -0.598 29.685 30.300 -0.029 0.000 0.845 81 R HN 0.411 nan 8.270 nan 0.000 0.430 82 C N -0.452 118.779 119.300 -0.115 0.000 2.413 82 C HA -0.099 4.359 4.460 -0.003 0.000 0.276 82 C C 2.639 177.547 174.990 -0.138 0.000 1.248 82 C CA 1.208 60.146 59.018 -0.133 0.000 1.742 82 C CB -1.027 26.605 27.740 -0.180 0.000 2.017 82 C HN 0.582 nan 8.230 nan 0.000 0.481 83 T N 0.493 114.914 114.554 -0.222 0.000 2.665 83 T HA -0.269 4.079 4.350 -0.003 0.000 0.268 83 T C 1.826 176.463 174.700 -0.105 0.000 1.035 83 T CA 1.730 63.723 62.100 -0.178 0.000 1.151 83 T CB -0.349 68.344 68.868 -0.291 0.000 0.862 83 T HN 0.649 nan 8.240 nan 0.000 0.438 84 Q N 0.300 120.073 119.800 -0.045 0.000 2.084 84 Q HA -0.125 4.213 4.340 -0.003 0.000 0.202 84 Q C 2.447 178.500 176.000 0.087 0.000 0.978 84 Q CA 1.334 57.181 55.803 0.072 0.000 0.844 84 Q CB -0.070 28.758 28.738 0.150 0.000 0.898 84 Q HN 0.648 nan 8.270 nan 0.000 0.426 85 E N 0.335 120.559 120.200 0.040 0.000 2.152 85 E HA -0.140 4.208 4.350 -0.003 0.000 0.192 85 E C 2.047 178.652 176.600 0.007 0.000 0.983 85 E CA 0.550 56.977 56.400 0.043 0.000 0.818 85 E CB -0.049 29.665 29.700 0.023 0.000 0.758 85 E HN 0.361 nan 8.360 nan 0.000 0.467 86 L N 0.589 121.796 121.223 -0.026 0.000 2.083 86 L HA -0.178 4.160 4.340 -0.003 0.000 0.209 86 L C 2.276 179.091 176.870 -0.093 0.000 1.083 86 L CA 0.511 55.332 54.840 -0.031 0.000 0.752 86 L CB -0.094 41.958 42.059 -0.012 0.000 0.899 86 L HN 0.190 nan 8.230 nan 0.000 0.433 87 L N -1.273 119.834 121.223 -0.192 0.000 2.034 87 L HA -0.097 4.241 4.340 -0.003 0.000 0.203 87 L C 2.093 178.690 176.870 -0.455 0.000 1.074 87 L CA 1.988 56.585 54.840 -0.405 0.000 0.748 87 L CB -0.910 40.681 42.059 -0.779 0.000 0.905 87 L HN 0.072 nan 8.230 nan 0.000 0.439 88 F N -1.732 118.209 119.950 -0.015 0.000 2.343 88 F HA 0.401 4.926 4.527 -0.003 0.000 0.286 88 F C 1.839 177.628 175.800 -0.018 0.000 1.057 88 F CA 0.705 58.688 58.000 -0.028 0.000 1.365 88 F CB -0.450 38.530 39.000 -0.034 0.000 1.114 88 F HN 0.106 nan 8.300 nan 0.000 0.545 89 G N -1.267 107.626 108.800 0.153 0.000 4.080 89 G HA2 -0.062 3.897 3.960 -0.003 0.000 0.219 89 G HA3 -0.062 3.897 3.960 -0.003 0.000 0.219 89 G C 0.372 175.306 174.900 0.057 0.000 0.843 89 G CA -0.153 45.000 45.100 0.088 0.000 0.856 89 G HN -0.001 nan 8.290 nan 0.000 0.616 90 K N -0.262 120.169 120.400 0.053 0.000 3.239 90 K HA -0.154 4.165 4.320 -0.003 0.000 0.270 90 K C 1.043 177.659 176.600 0.026 0.000 1.049 90 K CA 1.100 57.406 56.287 0.031 0.000 0.769 90 K CB -1.564 30.950 32.500 0.023 0.000 1.305 90 K HN 1.587 nan 8.250 nan 0.000 0.469 91 G N -0.761 108.055 108.800 0.027 0.000 4.203 91 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.197 91 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.197 91 G C -0.091 174.816 174.900 0.012 0.000 1.112 91 G CA 0.266 45.376 45.100 0.017 0.000 0.856 91 G HN 0.751 nan 8.290 nan 0.000 0.317 92 S N 1.308 117.022 115.700 0.025 0.000 2.536 92 S HA 0.342 4.811 4.470 -0.003 0.000 0.290 92 S C 1.955 176.536 174.600 -0.031 0.000 1.302 92 S CA 1.021 59.225 58.200 0.007 0.000 1.037 92 S CB 1.044 64.263 63.200 0.032 0.000 0.804 92 S HN 1.737 nan 8.310 nan 0.000 0.506 93 A N 3.836 126.624 122.820 -0.052 0.000 1.877 93 A HA -0.002 4.316 4.320 -0.003 0.000 0.216 93 A C 2.173 179.687 177.584 -0.117 0.000 1.186 93 A CA 1.687 53.682 52.037 -0.071 0.000 0.620 93 A CB -0.963 18.000 19.000 -0.060 0.000 0.822 93 A HN 0.806 nan 8.150 nan 0.000 0.443 94 L N 0.366 121.464 121.223 -0.209 0.000 2.081 94 L HA -0.225 4.113 4.340 -0.003 0.000 0.212 94 L C 2.410 179.154 176.870 -0.210 0.000 1.080 94 L CA 1.462 56.123 54.840 -0.298 0.000 0.754 94 L CB -0.861 40.799 42.059 -0.664 0.000 0.893 94 L HN 0.432 nan 8.230 nan 0.000 0.433 95 I N -0.863 119.616 120.570 -0.152 0.000 2.163 95 I HA -0.280 3.889 4.170 -0.003 0.000 0.240 95 I C 2.008 178.088 176.117 -0.062 0.000 1.081 95 I CA 1.532 62.786 61.300 -0.076 0.000 1.353 95 I CB -0.979 37.010 38.000 -0.019 0.000 1.054 95 I HN 0.387 nan 8.210 nan 0.000 0.407 96 N N 0.828 119.495 118.700 -0.055 0.000 2.348 96 N HA -0.158 4.580 4.740 -0.003 0.000 0.185 96 N C 0.481 175.965 175.510 -0.043 0.000 1.019 96 N CA 1.040 54.065 53.050 -0.042 0.000 0.880 96 N CB 0.067 38.535 38.487 -0.032 0.000 0.965 96 N HN 0.460 nan 8.380 nan 0.000 0.437 97 D N -0.017 120.349 120.400 -0.057 0.000 2.431 97 D HA 0.070 4.709 4.640 -0.003 0.000 0.213 97 D C -0.135 176.134 176.300 -0.052 0.000 1.130 97 D CA 0.105 54.076 54.000 -0.048 0.000 0.834 97 D CB 0.637 41.409 40.800 -0.047 0.000 0.985 97 D HN -0.044 nan 8.370 nan 0.000 0.504 98 K N 0.691 121.053 120.400 -0.063 0.000 3.162 98 K HA -0.208 4.110 4.320 -0.003 0.000 0.268 98 K C 0.910 177.465 176.600 -0.076 0.000 1.062 98 K CA 0.191 56.438 56.287 -0.067 0.000 0.769 98 K CB -1.510 30.960 32.500 -0.050 0.000 1.274 98 K HN 0.264 nan 8.250 nan 0.000 0.478 99 R N 0.101 120.542 120.500 -0.097 0.000 2.127 99 R HA 0.102 4.441 4.340 -0.003 0.000 0.217 99 R C 1.106 177.345 176.300 -0.102 0.000 1.074 99 R CA 1.162 57.206 56.100 -0.094 0.000 0.991 99 R CB 0.262 30.496 30.300 -0.111 0.000 0.895 99 R HN 0.386 nan 8.270 nan 0.000 0.450 100 A N 0.808 123.549 122.820 -0.133 0.000 2.264 100 A HA 0.552 4.870 4.320 -0.003 0.000 0.304 100 A C -0.584 176.902 177.584 -0.163 0.000 1.100 100 A CA -0.381 51.590 52.037 -0.109 0.000 0.839 100 A CB 0.670 19.628 19.000 -0.069 0.000 1.121 100 A HN 0.100 nan 8.150 nan 0.000 0.496 101 R N 0.841 121.207 120.500 -0.223 0.000 2.512 101 R HA 0.401 4.739 4.340 -0.003 0.000 0.291 101 R C -1.547 174.504 176.300 -0.415 0.000 1.097 101 R CA -0.303 55.467 56.100 -0.551 0.000 0.940 101 R CB 1.451 31.118 30.300 -1.054 0.000 1.198 101 R HN 0.728 nan 8.270 nan 0.000 0.429 102 T N 1.328 115.728 114.554 -0.256 0.000 2.824 102 T HA 0.650 4.999 4.350 -0.003 0.000 0.280 102 T C -0.307 174.533 174.700 0.234 0.000 0.995 102 T CA -0.543 61.580 62.100 0.038 0.000 1.009 102 T CB 1.808 70.709 68.868 0.054 0.000 0.955 102 T HN 0.593 nan 8.240 nan 0.000 0.452 103 A N 2.962 126.021 122.820 0.399 0.000 2.318 103 A HA 0.558 4.877 4.320 -0.003 0.000 0.317 103 A C 0.048 177.823 177.584 0.317 0.000 1.159 103 A CA -0.745 51.543 52.037 0.419 0.000 0.799 103 A CB 0.859 20.053 19.000 0.324 0.000 1.194 103 A HN 0.792 nan 8.150 nan 0.000 0.479 104 Q N 1.110 121.083 119.800 0.288 0.000 2.392 104 Q HA 0.394 4.732 4.340 -0.003 0.000 0.262 104 Q C -0.394 175.688 176.000 0.137 0.000 1.003 104 Q CA 0.634 56.565 55.803 0.214 0.000 0.888 104 Q CB 0.594 29.289 28.738 -0.072 0.000 1.260 104 Q HN 0.733 nan 8.270 nan 0.000 0.435 105 T N 2.274 116.872 114.554 0.074 0.000 2.816 105 T HA 0.460 4.808 4.350 -0.003 0.000 0.299 105 T C -2.750 171.873 174.700 -0.129 0.000 1.230 105 T CA -1.423 60.681 62.100 0.006 0.000 1.007 105 T CB 1.532 70.458 68.868 0.097 0.000 1.289 105 T HN 0.445 nan 8.240 nan 0.000 0.508 106 P HA 0.380 nan 4.420 nan 0.000 0.252 106 P C 0.406 177.635 177.300 -0.118 0.000 1.727 106 P CA 0.455 63.409 63.100 -0.243 0.000 1.134 106 P CB -0.302 31.181 31.700 -0.363 0.000 1.876 107 G N 2.729 111.497 108.800 -0.053 0.000 2.750 107 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.228 107 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.228 107 G C 1.043 175.935 174.900 -0.013 0.000 1.367 107 G CA -0.405 44.686 45.100 -0.014 0.000 0.871 107 G HN 0.445 nan 8.290 nan 0.000 0.560 108 G N -1.780 107.003 108.800 -0.028 0.000 2.408 108 G HA2 0.078 4.036 3.960 -0.003 0.000 0.217 108 G HA3 0.078 4.036 3.960 -0.003 0.000 0.217 108 G C 1.786 176.660 174.900 -0.042 0.000 1.150 108 G CA 2.269 47.349 45.100 -0.034 0.000 0.776 108 G HN 1.202 nan 8.290 nan 0.000 0.542 109 T N 0.581 115.091 114.554 -0.073 0.000 2.962 109 T HA 0.040 4.388 4.350 -0.003 0.000 0.270 109 T C 2.394 177.060 174.700 -0.057 0.000 1.088 109 T CA 1.239 63.283 62.100 -0.092 0.000 1.127 109 T CB -0.159 68.640 68.868 -0.116 0.000 0.883 109 T HN 0.346 nan 8.240 nan 0.000 0.493 110 G N 0.691 109.468 108.800 -0.039 0.000 2.408 110 G HA2 0.116 4.074 3.960 -0.003 0.000 0.215 110 G HA3 0.116 4.074 3.960 -0.003 0.000 0.215 110 G C 1.760 176.691 174.900 0.052 0.000 1.156 110 G CA 0.721 45.814 45.100 -0.011 0.000 0.793 110 G HN 0.526 nan 8.290 nan 0.000 0.535 111 A N 0.902 123.749 122.820 0.045 0.000 1.845 111 A HA 0.076 4.394 4.320 -0.003 0.000 0.215 111 A C 2.340 179.970 177.584 0.077 0.000 1.195 111 A CA 1.334 53.419 52.037 0.079 0.000 0.616 111 A CB -0.610 18.437 19.000 0.079 0.000 0.832 111 A HN 0.251 nan 8.150 nan 0.000 0.443 112 L N -0.136 121.111 121.223 0.039 0.000 1.997 112 L HA -0.208 4.131 4.340 -0.003 0.000 0.216 112 L C 2.595 179.461 176.870 -0.005 0.000 1.074 112 L CA 2.485 57.335 54.840 0.017 0.000 0.763 112 L CB -1.279 40.715 42.059 -0.108 0.000 0.890 112 L HN 0.575 nan 8.230 nan 0.000 0.434 113 R N 0.007 120.485 120.500 -0.036 0.000 2.081 113 R HA -0.135 4.203 4.340 -0.003 0.000 0.235 113 R C 2.160 178.504 176.300 0.074 0.000 1.131 113 R CA 1.971 58.064 56.100 -0.011 0.000 0.960 113 R CB -0.843 29.449 30.300 -0.012 0.000 0.856 113 R HN 0.373 nan 8.270 nan 0.000 0.436 114 V N -1.649 118.328 119.914 0.105 0.000 2.809 114 V HA 0.122 4.240 4.120 -0.003 0.000 0.256 114 V C 2.062 178.258 176.094 0.171 0.000 1.080 114 V CA 1.483 63.858 62.300 0.125 0.000 1.102 114 V CB -0.819 31.075 31.823 0.118 0.000 0.705 114 V HN 0.326 nan 8.190 nan 0.000 0.475 115 A N 0.498 123.429 122.820 0.185 0.000 2.014 115 A HA 0.281 4.599 4.320 -0.003 0.000 0.218 115 A C 2.400 180.191 177.584 0.344 0.000 1.163 115 A CA 1.753 53.952 52.037 0.269 0.000 0.652 115 A CB -0.719 18.433 19.000 0.253 0.000 0.808 115 A HN 0.936 nan 8.150 nan 0.000 0.449 116 A N -0.385 122.594 122.820 0.265 0.000 1.975 116 A HA -0.016 4.302 4.320 -0.003 0.000 0.215 116 A C 1.706 179.399 177.584 0.180 0.000 1.170 116 A CA 1.478 53.668 52.037 0.255 0.000 0.656 116 A CB -0.293 18.847 19.000 0.233 0.000 0.821 116 A HN 0.379 nan 8.150 nan 0.000 0.449 117 D N -0.881 119.616 120.400 0.161 0.000 2.123 117 D HA -0.085 4.553 4.640 -0.003 0.000 0.200 117 D C 1.566 177.943 176.300 0.128 0.000 0.976 117 D CA 1.053 55.123 54.000 0.116 0.000 0.831 117 D CB -0.381 40.474 40.800 0.091 0.000 0.974 117 D HN 0.434 nan 8.370 nan 0.000 0.469 118 F N 1.313 121.289 119.950 0.044 0.000 2.026 118 F HA -0.221 4.305 4.527 -0.003 0.000 0.296 118 F C 2.020 177.854 175.800 0.057 0.000 1.133 118 F CA 1.075 59.100 58.000 0.042 0.000 1.188 118 F CB -0.588 38.442 39.000 0.051 0.000 0.968 118 F HN -0.134 nan 8.300 nan 0.000 0.476 119 L N 1.139 122.256 121.223 -0.176 0.000 1.978 119 L HA -0.254 4.084 4.340 -0.003 0.000 0.218 119 L C 2.762 179.530 176.870 -0.171 0.000 1.075 119 L CA 2.344 57.066 54.840 -0.196 0.000 0.767 119 L CB -1.875 40.242 42.059 0.096 0.000 0.890 119 L HN 0.367 nan 8.230 nan 0.000 0.434 120 A N -1.919 120.867 122.820 -0.057 0.000 1.972 120 A HA -0.228 4.091 4.320 -0.003 0.000 0.219 120 A C 2.357 179.905 177.584 -0.060 0.000 1.169 120 A CA 2.024 54.042 52.037 -0.033 0.000 0.635 120 A CB -0.332 18.679 19.000 0.019 0.000 0.810 120 A HN 0.380 nan 8.150 nan 0.000 0.446 121 K N -0.641 119.703 120.400 -0.093 0.000 2.276 121 K HA 0.126 4.445 4.320 -0.003 0.000 0.198 121 K C 0.811 177.338 176.600 -0.122 0.000 1.052 121 K CA 0.861 57.099 56.287 -0.082 0.000 0.984 121 K CB 0.279 32.751 32.500 -0.047 0.000 0.836 121 K HN 0.566 nan 8.250 nan 0.000 0.490 122 N N 0.107 118.662 118.700 -0.241 0.000 2.200 122 N HA 0.023 4.761 4.740 -0.003 0.000 0.224 122 N C 0.058 175.422 175.510 -0.244 0.000 1.179 122 N CA 0.276 53.178 53.050 -0.246 0.000 0.877 122 N CB 1.337 39.642 38.487 -0.303 0.000 1.072 122 N HN 0.165 nan 8.380 nan 0.000 0.519 123 T N -1.904 112.522 114.554 -0.214 0.000 2.565 123 T HA 0.309 4.658 4.350 -0.003 0.000 0.266 123 T C 0.161 174.820 174.700 -0.069 0.000 0.905 123 T CA -0.417 61.604 62.100 -0.131 0.000 1.122 123 T CB 1.263 70.055 68.868 -0.126 0.000 1.437 123 T HN -0.078 nan 8.240 nan 0.000 0.506 124 S N -0.254 115.428 115.700 -0.030 0.000 2.855 124 S HA 0.435 4.904 4.470 -0.003 0.000 0.249 124 S C 0.158 174.761 174.600 0.006 0.000 1.033 124 S CA -0.530 57.665 58.200 -0.008 0.000 1.038 124 S CB -0.302 62.902 63.200 0.006 0.000 0.960 124 S HN 0.683 nan 8.310 nan 0.000 0.548 125 V N 2.369 122.284 119.914 0.000 0.000 2.843 125 V HA 0.270 4.388 4.120 -0.003 0.000 0.305 125 V C 0.295 176.390 176.094 0.002 0.000 1.065 125 V CA 0.271 62.579 62.300 0.014 0.000 1.116 125 V CB 0.501 32.332 31.823 0.014 0.000 0.968 125 V HN 0.446 nan 8.190 nan 0.000 0.487 134 W N 5.390 126.515 121.300 -0.291 0.000 2.338 134 W HA 0.698 5.356 4.660 -0.003 0.000 0.315 134 W C 0.058 176.514 176.519 -0.106 0.000 1.005 134 W CA -0.458 56.786 57.345 -0.168 0.000 1.380 134 W CB 1.892 31.247 29.460 -0.174 0.000 1.235 134 W HN 0.808 nan 8.180 nan 0.000 0.409 135 V N 1.746 121.639 119.914 -0.036 0.000 2.617 135 V HA 0.708 4.827 4.120 -0.003 0.000 0.298 135 V C 0.631 176.420 176.094 -0.507 0.000 1.048 135 V CA -0.662 61.529 62.300 -0.181 0.000 0.964 135 V CB 1.061 32.820 31.823 -0.108 0.000 1.004 135 V HN 0.499 nan 8.190 nan 0.000 0.466 136 S N 3.337 118.513 115.700 -0.874 0.000 2.632 136 S HA 0.220 4.688 4.470 -0.003 0.000 0.254 136 S C 0.070 174.376 174.600 -0.489 0.000 1.291 136 S CA -0.038 57.438 58.200 -1.207 0.000 0.974 136 S CB 0.160 62.732 63.200 -1.047 0.000 1.016 136 S HN 1.133 nan 8.310 nan 0.000 0.579 137 N N 0.927 119.437 118.700 -0.318 0.000 2.558 137 N HA 0.365 5.103 4.740 -0.003 0.000 0.285 137 N C -2.972 172.544 175.510 0.009 0.000 1.112 137 N CA -1.522 51.470 53.050 -0.097 0.000 0.857 137 N CB 1.682 40.148 38.487 -0.036 0.000 1.376 137 N HN 0.438 nan 8.380 nan 0.000 0.526 138 P HA 0.399 nan 4.420 nan 0.000 0.307 138 P C -0.711 176.538 177.300 -0.084 0.000 1.306 138 P CA -0.312 62.762 63.100 -0.044 0.000 0.742 138 P CB 1.069 32.728 31.700 -0.068 0.000 1.349 139 S N -3.842 111.821 115.700 -0.062 0.000 2.615 139 S HA 0.167 4.635 4.470 -0.003 0.000 0.268 139 S C -1.269 173.352 174.600 0.035 0.000 1.146 139 S CA -0.539 57.675 58.200 0.024 0.000 0.818 139 S CB 0.125 63.444 63.200 0.199 0.000 1.111 139 S HN 0.552 nan 8.310 nan 0.000 0.465 140 H N 2.584 121.645 119.070 -0.015 0.000 3.125 140 H HA 0.084 4.638 4.556 -0.003 0.000 0.310 140 H C -1.876 173.348 175.328 -0.173 0.000 0.980 140 H CA -0.394 55.521 56.048 -0.222 0.000 1.422 140 H CB 0.928 30.384 29.762 -0.509 0.000 1.432 140 H HN 0.209 nan 8.280 nan 0.000 0.577 141 P HA -0.156 nan 4.420 nan 0.000 0.217 141 P C 1.124 178.460 177.300 0.061 0.000 1.148 141 P CA 1.478 64.511 63.100 -0.111 0.000 0.828 141 P CB 0.329 31.898 31.700 -0.219 0.000 0.783 142 N N -2.026 116.832 118.700 0.264 0.000 2.446 142 N HA -0.083 4.655 4.740 -0.003 0.000 0.179 142 N C 1.517 177.037 175.510 0.018 0.000 1.054 142 N CA 0.501 53.612 53.050 0.103 0.000 0.905 142 N CB -0.476 38.043 38.487 0.053 0.000 0.973 142 N HN 0.252 nan 8.380 nan 0.000 0.448 143 H N -0.157 118.956 119.070 0.071 0.000 2.265 143 H HA -0.204 4.350 4.556 -0.003 0.000 0.295 143 H C 1.960 177.319 175.328 0.051 0.000 1.084 143 H CA 1.901 57.955 56.048 0.011 0.000 1.261 143 H CB 0.079 29.949 29.762 0.179 0.000 1.360 143 H HN 0.142 nan 8.280 nan 0.000 0.487 144 K N 0.698 121.258 120.400 0.268 0.000 2.000 144 K HA -0.206 4.112 4.320 -0.003 0.000 0.218 144 K C 2.370 179.030 176.600 0.100 0.000 1.053 144 K CA 2.230 58.630 56.287 0.189 0.000 0.946 144 K CB -0.244 32.320 32.500 0.107 0.000 0.723 144 K HN 0.126 nan 8.250 nan 0.000 0.446 145 S N 0.493 116.218 115.700 0.041 0.000 2.378 145 S HA -0.264 4.204 4.470 -0.003 0.000 0.229 145 S C 2.020 176.599 174.600 -0.036 0.000 1.052 145 S CA 1.875 60.076 58.200 0.002 0.000 1.084 145 S CB -1.186 62.007 63.200 -0.011 0.000 0.950 145 S HN 0.452 nan 8.310 nan 0.000 0.440 146 V N 1.116 120.956 119.914 -0.122 0.000 2.233 146 V HA -0.189 3.929 4.120 -0.003 0.000 0.247 146 V C 1.936 177.906 176.094 -0.207 0.000 1.050 146 V CA 2.024 64.185 62.300 -0.231 0.000 1.010 146 V CB -1.275 30.344 31.823 -0.340 0.000 0.637 146 V HN 0.375 nan 8.190 nan 0.000 0.444 147 F N 1.987 121.957 119.950 0.034 0.000 2.154 147 F HA -0.115 4.410 4.527 -0.003 0.000 0.301 147 F C 2.346 178.147 175.800 0.001 0.000 1.087 147 F CA 2.283 60.292 58.000 0.015 0.000 1.274 147 F CB -1.474 37.523 39.000 -0.004 0.000 1.009 147 F HN 0.292 nan 8.300 nan 0.000 0.485 148 N N -0.459 118.322 118.700 0.134 0.000 2.309 148 N HA -0.126 4.612 4.740 -0.003 0.000 0.182 148 N C 1.751 177.288 175.510 0.045 0.000 1.018 148 N CA 1.001 54.094 53.050 0.073 0.000 0.876 148 N CB -0.174 38.339 38.487 0.043 0.000 0.972 148 N HN 0.163 nan 8.380 nan 0.000 0.434 149 S N 0.789 116.507 115.700 0.030 0.000 2.402 149 S HA -0.043 4.425 4.470 -0.003 0.000 0.229 149 S C 2.116 176.733 174.600 0.028 0.000 1.021 149 S CA 0.880 59.090 58.200 0.017 0.000 0.974 149 S CB -0.150 63.049 63.200 -0.002 0.000 0.800 149 S HN 0.429 nan 8.310 nan 0.000 0.484 150 A N 0.680 123.528 122.820 0.047 0.000 2.014 150 A HA 0.451 4.769 4.320 -0.003 0.000 0.218 150 A C 1.941 179.555 177.584 0.051 0.000 1.163 150 A CA 1.417 53.490 52.037 0.059 0.000 0.652 150 A CB -0.638 18.422 19.000 0.100 0.000 0.808 150 A HN 0.865 nan 8.150 nan 0.000 0.449 151 G N -2.527 106.304 108.800 0.052 0.000 2.480 151 G HA2 -0.096 3.863 3.960 -0.003 0.000 0.193 151 G HA3 -0.096 3.863 3.960 -0.003 0.000 0.193 151 G C 0.091 175.010 174.900 0.031 0.000 1.004 151 G CA -0.029 45.091 45.100 0.033 0.000 0.696 151 G HN 0.245 nan 8.290 nan 0.000 0.478 155 V N 2.521 122.335 119.914 -0.167 0.000 2.532 155 V HA 0.811 4.929 4.120 -0.003 0.000 0.295 155 V C -0.678 175.205 176.094 -0.351 0.000 1.041 155 V CA -0.406 61.739 62.300 -0.258 0.000 0.926 155 V CB 1.471 33.210 31.823 -0.140 0.000 0.992 155 V HN 0.737 nan 8.190 nan 0.000 0.457 156 R N 3.107 123.261 120.500 -0.577 0.000 2.912 156 R HA 0.668 5.006 4.340 -0.003 0.000 0.262 156 R C -1.064 175.008 176.300 -0.380 0.000 1.057 156 R CA -0.706 54.995 56.100 -0.666 0.000 0.981 156 R CB 2.063 31.551 30.300 -1.353 0.000 1.201 156 R HN 0.899 nan 8.270 nan 0.000 0.484 157 E N 0.627 120.739 120.200 -0.146 0.000 2.256 157 E HA 0.333 4.682 4.350 -0.003 0.000 0.267 157 E C -1.176 175.608 176.600 0.305 0.000 0.892 157 E CA -0.740 55.679 56.400 0.031 0.000 0.775 157 E CB 2.056 31.734 29.700 -0.038 0.000 1.207 157 E HN 0.448 nan 8.360 nan 0.000 0.420 158 Y N -0.496 119.922 120.300 0.196 0.000 2.534 158 Y HA 0.774 5.322 4.550 -0.003 0.000 0.329 158 Y C -0.349 175.599 175.900 0.081 0.000 1.154 158 Y CA -1.533 56.640 58.100 0.121 0.000 1.192 158 Y CB 0.758 39.204 38.460 -0.023 0.000 1.275 158 Y HN 0.437 nan 8.280 nan 0.000 0.491 159 A N 1.860 124.826 122.820 0.244 0.000 2.366 159 A HA 0.416 4.734 4.320 -0.003 0.000 0.272 159 A C -0.990 176.740 177.584 0.242 0.000 1.135 159 A CA -0.131 52.002 52.037 0.161 0.000 0.804 159 A CB -0.180 18.875 19.000 0.093 0.000 1.064 159 A HN 0.984 nan 8.150 nan 0.000 0.499 160 Y N 1.974 122.282 120.300 0.014 0.000 3.224 160 Y HA 0.275 4.823 4.550 -0.003 0.000 0.184 160 Y C 0.035 175.961 175.900 0.043 0.000 0.891 160 Y CA 0.290 58.393 58.100 0.005 0.000 1.736 160 Y CB -0.020 38.366 38.460 -0.123 0.000 1.411 160 Y HN 0.638 nan 8.280 nan 0.000 0.402 161 Y N 2.530 122.874 120.300 0.074 0.000 2.309 161 Y HA 0.307 4.855 4.550 -0.003 0.000 0.327 161 Y C -0.666 175.222 175.900 -0.021 0.000 1.172 161 Y CA -0.933 57.166 58.100 -0.001 0.000 1.280 161 Y CB 0.633 39.146 38.460 0.089 0.000 1.234 161 Y HN 0.239 nan 8.280 nan 0.000 0.512 162 D N 4.438 124.476 120.400 -0.602 0.000 2.477 162 D HA 0.367 5.005 4.640 -0.003 0.000 0.239 162 D C 0.559 176.236 176.300 -1.039 0.000 1.102 162 D CA 0.122 53.767 54.000 -0.592 0.000 0.901 162 D CB 0.702 41.281 40.800 -0.369 0.000 1.026 162 D HN 0.690 nan 8.370 nan 0.000 0.515 163 A N 3.548 125.867 122.820 -0.836 0.000 2.032 163 A HA -0.197 4.121 4.320 -0.003 0.000 0.221 163 A C 1.810 179.001 177.584 -0.656 0.000 1.165 163 A CA 1.334 53.011 52.037 -0.600 0.000 0.645 163 A CB -0.240 18.697 19.000 -0.105 0.000 0.807 163 A HN 0.657 nan 8.150 nan 0.000 0.453 164 E N -1.029 118.827 120.200 -0.574 0.000 2.112 164 E HA -0.138 4.210 4.350 -0.003 0.000 0.190 164 E C 1.751 177.888 176.600 -0.772 0.000 0.979 164 E CA 1.122 57.208 56.400 -0.523 0.000 0.814 164 E CB -0.119 29.400 29.700 -0.302 0.000 0.762 164 E HN 0.683 nan 8.360 nan 0.000 0.460 165 N N -0.305 117.952 118.700 -0.740 0.000 2.368 165 N HA -0.101 4.637 4.740 -0.003 0.000 0.178 165 N C -0.495 174.660 175.510 -0.590 0.000 1.076 165 N CA 0.477 53.182 53.050 -0.576 0.000 0.889 165 N CB 0.348 38.666 38.487 -0.282 0.000 1.040 165 N HN 0.073 nan 8.380 nan 0.000 0.463 166 H N -0.855 117.981 119.070 -0.389 0.000 3.004 166 H HA -0.099 4.455 4.556 -0.003 0.000 0.311 166 H C -0.729 174.618 175.328 0.032 0.000 1.311 166 H CA 1.118 57.046 56.048 -0.200 0.000 1.182 166 H CB -2.610 26.991 29.762 -0.268 0.000 1.400 166 H HN 0.456 nan 8.280 nan 0.000 0.432 167 T N -2.159 112.362 114.554 -0.056 0.000 2.838 167 T HA 0.565 4.914 4.350 -0.003 0.000 0.292 167 T C 0.402 175.078 174.700 -0.040 0.000 1.113 167 T CA -1.128 60.975 62.100 0.005 0.000 1.008 167 T CB 2.725 71.556 68.868 -0.062 0.000 1.259 167 T HN 0.179 nan 8.240 nan 0.000 0.520 168 L N 1.877 123.053 121.223 -0.077 0.000 2.385 168 L HA 0.261 4.600 4.340 -0.003 0.000 0.281 168 L C -0.253 176.530 176.870 -0.145 0.000 1.106 168 L CA -0.201 54.510 54.840 -0.215 0.000 0.856 168 L CB 0.351 42.264 42.059 -0.244 0.000 1.186 168 L HN 0.745 nan 8.230 nan 0.000 0.453 169 D N 4.368 124.674 120.400 -0.157 0.000 2.551 169 D HA -0.068 4.570 4.640 -0.003 0.000 0.223 169 D C 1.003 177.296 176.300 -0.013 0.000 1.144 169 D CA 0.002 53.954 54.000 -0.079 0.000 1.025 169 D CB 0.096 40.842 40.800 -0.090 0.000 1.085 169 D HN 0.436 nan 8.370 nan 0.000 0.506 170 F N 2.257 122.121 119.950 -0.144 0.000 2.063 170 F HA -0.271 4.255 4.527 -0.002 0.000 0.298 170 F C 2.138 177.903 175.800 -0.058 0.000 1.109 170 F CA 2.132 60.068 58.000 -0.106 0.000 1.212 170 F CB -0.019 38.925 39.000 -0.094 0.000 0.973 170 F HN 0.435 nan 8.300 nan 0.000 0.480 171 D N -0.542 119.871 120.400 0.021 0.000 2.263 171 D HA -0.137 4.501 4.640 -0.003 0.000 0.208 171 D C 1.924 178.171 176.300 -0.087 0.000 0.971 171 D CA 1.163 55.128 54.000 -0.058 0.000 0.867 171 D CB -0.495 40.304 40.800 -0.003 0.000 0.929 171 D HN 0.392 nan 8.370 nan 0.000 0.492 172 A N 0.891 123.669 122.820 -0.069 0.000 1.943 172 A HA 0.071 4.389 4.320 -0.003 0.000 0.213 172 A C 2.208 179.756 177.584 -0.060 0.000 1.181 172 A CA 0.503 52.510 52.037 -0.049 0.000 0.653 172 A CB -0.511 18.474 19.000 -0.026 0.000 0.833 172 A HN 0.242 nan 8.150 nan 0.000 0.451 173 L N 0.295 121.463 121.223 -0.091 0.000 2.013 173 L HA -0.160 4.179 4.340 -0.003 0.000 0.212 173 L C 2.084 178.823 176.870 -0.219 0.000 1.073 173 L CA 1.938 56.723 54.840 -0.092 0.000 0.753 173 L CB -0.557 41.404 42.059 -0.163 0.000 0.890 173 L HN 0.412 nan 8.230 nan 0.000 0.432 174 I N -0.238 120.123 120.570 -0.348 0.000 2.133 174 I HA -0.309 3.860 4.170 -0.003 0.000 0.238 174 I C 2.322 178.344 176.117 -0.158 0.000 1.074 174 I CA 1.757 62.874 61.300 -0.305 0.000 1.342 174 I CB -0.453 37.331 38.000 -0.360 0.000 1.053 174 I HN 0.464 nan 8.210 nan 0.000 0.404 175 N N 0.207 118.835 118.700 -0.120 0.000 2.094 175 N HA -0.189 4.550 4.740 -0.003 0.000 0.191 175 N C 1.952 177.417 175.510 -0.076 0.000 1.023 175 N CA 1.599 54.606 53.050 -0.073 0.000 0.857 175 N CB -0.115 38.343 38.487 -0.049 0.000 1.013 175 N HN 0.235 nan 8.380 nan 0.000 0.426 176 S N 1.462 117.117 115.700 -0.074 0.000 2.359 176 S HA -0.094 4.374 4.470 -0.003 0.000 0.222 176 S C 2.045 176.511 174.600 -0.224 0.000 1.038 176 S CA 0.882 59.044 58.200 -0.062 0.000 1.051 176 S CB -0.394 62.822 63.200 0.027 0.000 0.944 176 S HN 0.256 nan 8.310 nan 0.000 0.433 177 L N 1.488 122.512 121.223 -0.332 0.000 2.261 177 L HA -0.147 4.191 4.340 -0.003 0.000 0.216 177 L C 1.473 178.119 176.870 -0.373 0.000 1.114 177 L CA 0.828 55.303 54.840 -0.609 0.000 0.777 177 L CB -0.628 41.087 42.059 -0.573 0.000 0.910 177 L HN 0.271 nan 8.230 nan 0.000 0.440 178 N N -0.331 118.286 118.700 -0.138 0.000 2.609 178 N HA -0.169 4.569 4.740 -0.003 0.000 0.190 178 N C 1.502 176.983 175.510 -0.049 0.000 1.157 178 N CA 0.470 53.510 53.050 -0.017 0.000 0.918 178 N CB 0.002 38.482 38.487 -0.011 0.000 0.978 178 N HN 0.249 nan 8.380 nan 0.000 0.448 179 E N 0.098 120.194 120.200 -0.172 0.000 2.415 179 E HA 0.283 4.632 4.350 -0.003 0.000 0.197 179 E C 0.109 176.648 176.600 -0.101 0.000 1.007 179 E CA -0.181 56.172 56.400 -0.078 0.000 0.890 179 E CB 0.041 29.750 29.700 0.016 0.000 0.891 179 E HN 0.260 nan 8.360 nan 0.000 0.496 180 A N 0.513 123.070 122.820 -0.437 0.000 2.466 180 A HA 0.261 4.580 4.320 -0.003 0.000 0.238 180 A C -0.014 177.613 177.584 0.072 0.000 1.074 180 A CA 0.050 51.814 52.037 -0.455 0.000 0.774 180 A CB 0.303 18.625 19.000 -1.129 0.000 1.015 180 A HN 0.275 nan 8.150 nan 0.000 0.498 181 Q N -0.332 119.571 119.800 0.172 0.000 2.348 181 Q HA 0.589 4.927 4.340 -0.003 0.000 0.271 181 Q C -0.183 176.000 176.000 0.304 0.000 1.067 181 Q CA -0.527 55.414 55.803 0.230 0.000 0.839 181 Q CB 1.993 30.839 28.738 0.180 0.000 1.354 181 Q HN 1.011 nan 8.270 nan 0.000 0.447 182 A N 0.987 123.953 122.820 0.245 0.000 2.522 182 A HA 0.458 4.776 4.320 -0.003 0.000 0.256 182 A C 0.918 178.622 177.584 0.200 0.000 1.086 182 A CA 0.961 53.135 52.037 0.229 0.000 0.763 182 A CB -0.899 18.169 19.000 0.113 0.000 1.024 182 A HN 1.014 nan 8.150 nan 0.000 0.502 183 G N 2.392 111.333 108.800 0.235 0.000 2.168 183 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.197 183 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.197 183 G C -0.242 174.758 174.900 0.167 0.000 0.997 183 G CA 0.133 45.338 45.100 0.174 0.000 0.658 183 G HN 0.744 nan 8.290 nan 0.000 0.513 184 D N -0.387 120.136 120.400 0.205 0.000 2.332 184 D HA 0.639 5.277 4.640 -0.003 0.000 0.252 184 D C 0.482 176.864 176.300 0.137 0.000 1.050 184 D CA -0.253 53.847 54.000 0.168 0.000 0.970 184 D CB 1.896 42.816 40.800 0.199 0.000 1.141 184 D HN 0.138 nan 8.370 nan 0.000 0.485 185 V N 0.856 120.829 119.914 0.097 0.000 2.547 185 V HA 0.451 4.570 4.120 -0.003 0.000 0.299 185 V C -0.233 175.858 176.094 -0.005 0.000 1.040 185 V CA -0.804 61.523 62.300 0.045 0.000 0.913 185 V CB 1.869 33.675 31.823 -0.029 0.000 0.992 185 V HN 0.292 nan 8.190 nan 0.000 0.449 186 V N 6.857 126.730 119.914 -0.069 0.000 2.419 186 V HA 0.577 4.695 4.120 -0.003 0.000 0.287 186 V C -0.808 175.109 176.094 -0.295 0.000 1.017 186 V CA -0.584 61.569 62.300 -0.245 0.000 0.844 186 V CB 1.384 32.860 31.823 -0.578 0.000 1.011 186 V HN 0.786 nan 8.190 nan 0.000 0.429 187 L N 7.668 128.716 121.223 -0.292 0.000 2.331 187 L HA 0.697 5.035 4.340 -0.003 0.000 0.278 187 L C -1.016 175.622 176.870 -0.387 0.000 1.106 187 L CA 0.646 55.333 54.840 -0.254 0.000 0.824 187 L CB 0.755 42.669 42.059 -0.241 0.000 1.142 187 L HN 0.603 nan 8.230 nan 0.000 0.443 188 F N 2.398 122.204 119.950 -0.240 0.000 2.618 188 F HA 0.500 5.025 4.527 -0.003 0.000 0.332 188 F C -0.004 175.812 175.800 0.028 0.000 1.061 188 F CA -0.683 57.263 58.000 -0.091 0.000 0.974 188 F CB 1.253 40.013 39.000 -0.400 0.000 1.310 188 F HN 0.395 nan 8.300 nan 0.000 0.491 189 H N 0.063 119.327 119.070 0.323 0.000 2.519 189 H HA 0.228 4.783 4.556 -0.003 0.000 0.316 189 H C 0.811 176.432 175.328 0.488 0.000 1.065 189 H CA -0.191 56.066 56.048 0.348 0.000 1.264 189 H CB 1.690 31.656 29.762 0.341 0.000 1.413 189 H HN 0.913 nan 8.280 nan 0.000 0.465 190 G N 2.743 111.807 108.800 0.440 0.000 2.442 190 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.219 190 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.219 190 G C 0.530 175.677 174.900 0.412 0.000 1.141 190 G CA 1.139 46.274 45.100 0.059 0.000 0.763 190 G HN 0.783 nan 8.290 nan 0.000 0.554 191 C N -5.142 114.536 119.300 0.630 0.000 3.275 191 C HA 0.481 4.940 4.460 -0.003 0.000 0.345 191 C C 0.215 175.532 174.990 0.546 0.000 1.257 191 C CA -0.999 58.383 59.018 0.606 0.000 1.203 191 C CB 0.504 28.586 27.740 0.571 0.000 1.492 191 C HN 0.943 nan 8.230 nan 0.000 0.484 192 C N 2.801 122.351 119.300 0.418 0.000 4.234 192 C HA -0.115 4.344 4.460 -0.003 0.000 0.308 192 C C 0.605 175.780 174.990 0.309 0.000 1.286 192 C CA 1.116 60.296 59.018 0.271 0.000 2.102 192 C CB -3.325 24.466 27.740 0.086 0.000 1.311 192 C HN 1.344 nan 8.230 nan 0.000 0.689 193 H N 1.636 120.865 119.070 0.265 0.000 3.152 193 H HA 0.014 4.568 4.556 -0.003 0.000 0.319 193 H C 0.434 175.840 175.328 0.129 0.000 0.994 193 H CA 1.600 57.745 56.048 0.162 0.000 1.370 193 H CB 0.513 30.263 29.762 -0.020 0.000 1.322 193 H HN 0.724 nan 8.280 nan 0.000 0.590 194 N N 6.156 124.620 118.700 -0.392 0.000 2.399 194 N HA 0.189 4.927 4.740 -0.003 0.000 0.280 194 N C -2.361 172.871 175.510 -0.463 0.000 1.008 194 N CA -2.219 50.697 53.050 -0.223 0.000 0.894 194 N CB 1.818 40.365 38.487 0.101 0.000 1.273 194 N HN 0.361 nan 8.380 nan 0.000 0.486 195 P HA 0.133 nan 4.420 nan 0.000 0.268 195 P C 0.870 177.941 177.300 -0.381 0.000 1.329 195 P CA 0.229 63.078 63.100 -0.419 0.000 0.899 195 P CB 0.152 31.575 31.700 -0.462 0.000 1.378 196 T N -4.076 110.314 114.554 -0.273 0.000 2.951 196 T HA 0.106 4.455 4.350 -0.003 0.000 0.268 196 T C 1.729 176.433 174.700 0.006 0.000 1.073 196 T CA 1.235 63.148 62.100 -0.311 0.000 1.134 196 T CB -1.391 67.234 68.868 -0.406 0.000 0.884 196 T HN 0.186 nan 8.240 nan 0.000 0.479 197 G N 1.295 110.185 108.800 0.150 0.000 2.166 197 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.260 197 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.260 197 G C 0.074 175.097 174.900 0.204 0.000 0.986 197 G CA 0.309 45.521 45.100 0.186 0.000 0.683 197 G HN 0.636 nan 8.290 nan 0.000 0.527 198 I N 1.500 122.196 120.570 0.210 0.000 2.330 198 I HA 0.332 4.500 4.170 -0.003 0.000 0.289 198 I C -0.705 175.543 176.117 0.219 0.000 1.001 198 I CA -0.522 60.894 61.300 0.194 0.000 1.193 198 I CB 1.268 39.367 38.000 0.165 0.000 1.345 198 I HN -0.046 nan 8.210 nan 0.000 0.461 199 D N 8.053 128.575 120.400 0.204 0.000 2.228 199 D HA 0.463 5.102 4.640 -0.003 0.000 0.247 199 D C -2.203 174.125 176.300 0.046 0.000 0.995 199 D CA -1.121 53.009 54.000 0.218 0.000 0.903 199 D CB 1.807 42.814 40.800 0.345 0.000 1.205 199 D HN 0.234 nan 8.370 nan 0.000 0.459 200 P HA 0.090 nan 4.420 nan 0.000 0.272 200 P C 0.022 177.171 177.300 -0.252 0.000 1.230 200 P CA -0.328 62.532 63.100 -0.401 0.000 0.788 200 P CB 0.224 31.387 31.700 -0.896 0.000 0.949 201 T N -1.160 113.267 114.554 -0.211 0.000 2.849 201 T HA 0.123 4.471 4.350 -0.003 0.000 0.284 201 T C 1.154 175.920 174.700 0.110 0.000 1.004 201 T CA -0.700 61.385 62.100 -0.025 0.000 1.021 201 T CB 0.360 69.180 68.868 -0.079 0.000 1.013 201 T HN 0.236 nan 8.240 nan 0.000 0.527 202 L N 0.771 122.118 121.223 0.207 0.000 2.187 202 L HA -0.040 4.298 4.340 -0.003 0.000 0.213 202 L C 2.386 179.368 176.870 0.186 0.000 1.100 202 L CA 1.670 56.676 54.840 0.278 0.000 0.765 202 L CB -0.889 41.290 42.059 0.200 0.000 0.904 202 L HN 0.778 nan 8.230 nan 0.000 0.437 203 E N -0.755 119.486 120.200 0.069 0.000 2.158 203 E HA -0.193 4.155 4.350 -0.003 0.000 0.191 203 E C 2.005 178.594 176.600 -0.019 0.000 0.982 203 E CA 1.041 57.455 56.400 0.023 0.000 0.823 203 E CB -0.298 29.389 29.700 -0.022 0.000 0.766 203 E HN 0.715 nan 8.360 nan 0.000 0.468 204 Q N -0.126 119.584 119.800 -0.150 0.000 2.230 204 Q HA -0.098 4.240 4.340 -0.003 0.000 0.202 204 Q C 1.836 177.856 176.000 0.033 0.000 0.963 204 Q CA 0.988 56.575 55.803 -0.361 0.000 0.866 204 Q CB -0.175 28.014 28.738 -0.916 0.000 0.931 204 Q HN 0.376 nan 8.270 nan 0.000 0.452 205 W N 1.147 122.503 121.300 0.093 0.000 2.418 205 W HA -0.134 4.523 4.660 -0.004 0.000 0.292 205 W C 2.357 178.952 176.519 0.128 0.000 1.213 205 W CA 0.554 58.027 57.345 0.214 0.000 1.283 205 W CB 0.198 29.790 29.460 0.219 0.000 1.119 205 W HN 0.196 nan 8.180 nan 0.000 0.542 206 Q N -0.578 119.390 119.800 0.279 0.000 2.079 206 Q HA -0.159 4.179 4.340 -0.003 0.000 0.200 206 Q C 2.177 178.211 176.000 0.056 0.000 0.974 206 Q CA 2.055 57.925 55.803 0.112 0.000 0.840 206 Q CB -0.374 28.412 28.738 0.080 0.000 0.898 206 Q HN 0.064 nan 8.270 nan 0.000 0.430 207 T N 0.664 115.287 114.554 0.116 0.000 2.622 207 T HA -0.136 4.212 4.350 -0.003 0.000 0.266 207 T C 1.682 176.456 174.700 0.124 0.000 1.047 207 T CA 1.204 63.380 62.100 0.128 0.000 1.159 207 T CB -0.278 68.727 68.868 0.228 0.000 0.863 207 T HN 0.198 nan 8.240 nan 0.000 0.422 208 L N 0.776 122.150 121.223 0.252 0.000 2.127 208 L HA -0.137 4.201 4.340 -0.003 0.000 0.211 208 L C 2.930 179.778 176.870 -0.036 0.000 1.089 208 L CA 1.261 56.258 54.840 0.262 0.000 0.757 208 L CB -0.633 41.738 42.059 0.520 0.000 0.899 208 L HN 0.238 nan 8.230 nan 0.000 0.434 209 A N -0.240 122.341 122.820 -0.399 0.000 1.972 209 A HA -0.256 4.062 4.320 -0.003 0.000 0.219 209 A C 2.232 179.608 177.584 -0.346 0.000 1.169 209 A CA 1.899 53.360 52.037 -0.960 0.000 0.635 209 A CB -0.373 18.122 19.000 -0.841 0.000 0.810 209 A HN 0.490 nan 8.150 nan 0.000 0.446 210 Q N -0.700 118.986 119.800 -0.189 0.000 2.089 210 Q HA -0.007 4.331 4.340 -0.003 0.000 0.195 210 Q C 1.841 177.742 176.000 -0.164 0.000 0.963 210 Q CA 1.377 57.095 55.803 -0.142 0.000 0.834 210 Q CB -0.554 28.127 28.738 -0.094 0.000 0.906 210 Q HN 0.396 nan 8.270 nan 0.000 0.452 211 L N 0.501 121.634 121.223 -0.150 0.000 1.997 211 L HA -0.209 4.129 4.340 -0.003 0.000 0.216 211 L C 2.330 178.894 176.870 -0.510 0.000 1.074 211 L CA 2.491 57.178 54.840 -0.255 0.000 0.763 211 L CB -1.408 40.560 42.059 -0.152 0.000 0.890 211 L HN 0.391 nan 8.230 nan 0.000 0.434 212 S N -1.193 114.287 115.700 -0.366 0.000 2.377 212 S HA -0.259 4.209 4.470 -0.003 0.000 0.224 212 S C 1.998 176.422 174.600 -0.294 0.000 1.042 212 S CA 1.970 59.994 58.200 -0.294 0.000 1.086 212 S CB -0.691 62.788 63.200 0.466 0.000 0.995 212 S HN 0.360 nan 8.310 nan 0.000 0.428 213 V N 2.097 121.928 119.914 -0.138 0.000 2.439 213 V HA -0.245 3.873 4.120 -0.003 0.000 0.253 213 V C 2.283 178.213 176.094 -0.273 0.000 1.074 213 V CA 2.438 64.556 62.300 -0.303 0.000 1.076 213 V CB -0.755 30.858 31.823 -0.351 0.000 0.664 213 V HN 0.618 nan 8.190 nan 0.000 0.461 214 E N -0.907 119.108 120.200 -0.308 0.000 2.102 214 E HA -0.088 4.260 4.350 -0.003 0.000 0.190 214 E C 2.023 178.429 176.600 -0.323 0.000 0.971 214 E CA 0.395 56.633 56.400 -0.269 0.000 0.821 214 E CB -0.220 29.338 29.700 -0.236 0.000 0.777 214 E HN 0.381 nan 8.360 nan 0.000 0.460 215 K N 0.488 120.552 120.400 -0.559 0.000 2.439 215 K HA 0.007 4.326 4.320 -0.003 0.000 0.197 215 K C 0.927 177.289 176.600 -0.397 0.000 1.041 215 K CA 0.811 56.738 56.287 -0.599 0.000 0.970 215 K CB -0.094 31.704 32.500 -1.170 0.000 0.773 215 K HN 0.327 nan 8.250 nan 0.000 0.479 216 G N 1.662 110.280 108.800 -0.302 0.000 2.470 216 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.286 216 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.286 216 G C -0.779 174.262 174.900 0.235 0.000 1.115 216 G CA -0.386 44.703 45.100 -0.018 0.000 1.122 216 G HN 0.040 nan 8.290 nan 0.000 0.522 217 W N -0.462 120.935 121.300 0.162 0.000 2.578 217 W HA 0.746 5.404 4.660 -0.003 0.000 0.353 217 W C -0.093 176.561 176.519 0.226 0.000 1.088 217 W CA -2.009 55.436 57.345 0.166 0.000 1.235 217 W CB 1.405 30.962 29.460 0.161 0.000 1.362 217 W HN 0.309 nan 8.180 nan 0.000 0.592 218 L N 5.394 126.861 121.223 0.407 0.000 2.262 218 L HA 0.497 4.835 4.340 -0.003 0.000 0.288 218 L C -2.331 174.712 176.870 0.289 0.000 1.035 218 L CA -2.176 52.857 54.840 0.321 0.000 0.820 218 L CB 0.593 42.798 42.059 0.243 0.000 1.204 218 L HN -0.026 nan 8.230 nan 0.000 0.424 219 P HA 0.238 nan 4.420 nan 0.000 0.275 219 P C -1.405 176.028 177.300 0.222 0.000 1.227 219 P CA -0.342 62.916 63.100 0.263 0.000 0.781 219 P CB 0.979 32.802 31.700 0.205 0.000 0.906 220 L N 4.816 126.132 121.223 0.155 0.000 2.446 220 L HA 0.496 4.834 4.340 -0.003 0.000 0.268 220 L C -1.631 175.288 176.870 0.082 0.000 0.975 220 L CA -0.817 54.115 54.840 0.153 0.000 0.848 220 L CB 0.064 42.179 42.059 0.094 0.000 1.225 220 L HN 0.169 nan 8.230 nan 0.000 0.410 221 F N 3.024 123.013 119.950 0.064 0.000 2.408 221 F HA 0.366 4.891 4.527 -0.003 0.000 0.344 221 F C 0.504 176.334 175.800 0.051 0.000 1.112 221 F CA -0.280 57.728 58.000 0.015 0.000 1.096 221 F CB 1.415 40.313 39.000 -0.170 0.000 1.129 221 F HN 0.435 nan 8.300 nan 0.000 0.486 222 D N 3.913 124.430 120.400 0.195 0.000 2.454 222 D HA 0.151 4.789 4.640 -0.003 0.000 0.225 222 D C -1.422 175.044 176.300 0.276 0.000 1.081 222 D CA -0.189 53.914 54.000 0.171 0.000 0.864 222 D CB 0.112 40.952 40.800 0.066 0.000 1.040 222 D HN 0.114 nan 8.370 nan 0.000 0.517 223 F N 3.339 123.354 119.950 0.107 0.000 2.293 223 F HA 0.520 5.045 4.527 -0.003 0.000 0.370 223 F C 0.551 176.354 175.800 0.004 0.000 1.090 223 F CA -1.281 56.769 58.000 0.084 0.000 1.133 223 F CB 0.891 39.895 39.000 0.006 0.000 1.360 223 F HN 0.493 nan 8.300 nan 0.000 0.489 224 A N 4.032 126.985 122.820 0.222 0.000 2.192 224 A HA 0.131 4.449 4.320 -0.003 0.000 0.208 224 A C -0.080 177.370 177.584 -0.223 0.000 1.220 224 A CA 0.306 52.277 52.037 -0.110 0.000 0.900 224 A CB -0.078 18.761 19.000 -0.267 0.000 0.937 224 A HN 0.498 nan 8.150 nan 0.000 0.487 225 Y N 0.891 121.294 120.300 0.172 0.000 2.631 225 Y HA 0.337 4.885 4.550 -0.003 0.000 0.361 225 Y C 0.528 176.564 175.900 0.226 0.000 0.941 225 Y CA -0.543 57.718 58.100 0.268 0.000 1.327 225 Y CB 0.135 38.745 38.460 0.249 0.000 1.299 225 Y HN 0.352 nan 8.280 nan 0.000 0.578 226 Q N 0.946 120.737 119.800 -0.016 0.000 2.263 226 Q HA 0.344 4.682 4.340 -0.003 0.000 0.270 226 Q C 0.994 176.978 176.000 -0.026 0.000 1.104 226 Q CA 1.111 56.784 55.803 -0.217 0.000 0.909 226 Q CB 0.144 28.494 28.738 -0.646 0.000 1.214 226 Q HN 0.880 nan 8.270 nan 0.000 0.400 227 G N 3.418 112.212 108.800 -0.010 0.000 2.184 227 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.206 227 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.206 227 G C 0.026 174.796 174.900 -0.217 0.000 0.995 227 G CA -0.088 44.916 45.100 -0.159 0.000 0.651 227 G HN 0.667 nan 8.290 nan 0.000 0.511 228 F N 0.777 120.773 119.950 0.077 0.000 2.721 228 F HA 0.583 5.109 4.527 -0.001 0.000 0.301 228 F C 2.289 178.124 175.800 0.058 0.000 1.096 228 F CA 1.089 59.131 58.000 0.070 0.000 1.308 228 F CB 0.458 39.532 39.000 0.123 0.000 1.086 228 F HN 0.327 nan 8.300 nan 0.000 0.587 229 A N 0.098 123.053 122.820 0.224 0.000 1.997 229 A HA 0.238 4.556 4.320 -0.003 0.000 0.214 229 A C 2.009 179.665 177.584 0.119 0.000 1.458 229 A CA 0.600 52.747 52.037 0.182 0.000 0.692 229 A CB 0.017 19.153 19.000 0.227 0.000 1.145 229 A HN 0.207 nan 8.150 nan 0.000 0.515 230 R N -2.396 118.164 120.500 0.100 0.000 2.437 230 R HA 0.404 4.742 4.340 -0.003 0.000 0.184 230 R C 0.633 176.941 176.300 0.013 0.000 0.850 230 R CA 0.698 56.834 56.100 0.061 0.000 1.073 230 R CB 1.181 31.530 30.300 0.081 0.000 1.336 230 R HN 0.609 nan 8.270 nan 0.000 0.640 234 E N 1.039 121.236 120.200 -0.004 0.000 2.150 234 E HA -0.113 4.235 4.350 -0.003 0.000 0.193 234 E C 1.670 178.288 176.600 0.030 0.000 0.985 234 E CA 1.530 57.938 56.400 0.013 0.000 0.814 234 E CB 0.164 29.869 29.700 0.008 0.000 0.752 234 E HN 0.616 nan 8.360 nan 0.000 0.466 235 E N -0.387 119.835 120.200 0.036 0.000 2.474 235 E HA -0.054 4.295 4.350 -0.003 0.000 0.194 235 E C 0.609 177.265 176.600 0.094 0.000 1.041 235 E CA 0.411 56.845 56.400 0.056 0.000 0.874 235 E CB 0.166 29.897 29.700 0.052 0.000 0.914 235 E HN 0.115 nan 8.360 nan 0.000 0.498 236 D N 1.804 122.270 120.400 0.111 0.000 2.269 236 D HA 0.019 4.657 4.640 -0.003 0.000 0.208 236 D C 1.628 178.099 176.300 0.285 0.000 0.963 236 D CA 1.163 55.284 54.000 0.201 0.000 0.864 236 D CB 0.129 41.039 40.800 0.182 0.000 0.936 236 D HN 0.314 nan 8.370 nan 0.000 0.505 237 A N 0.172 123.112 122.820 0.199 0.000 2.218 237 A HA 0.014 4.333 4.320 -0.003 0.000 0.209 237 A C 1.772 179.288 177.584 -0.113 0.000 1.168 237 A CA 0.181 52.292 52.037 0.124 0.000 0.804 237 A CB -0.202 18.869 19.000 0.117 0.000 0.834 237 A HN 0.103 nan 8.150 nan 0.000 0.482 238 E N 0.040 120.196 120.200 -0.073 0.000 2.114 238 E HA -0.222 4.127 4.350 -0.003 0.000 0.199 238 E C 2.046 178.488 176.600 -0.263 0.000 1.008 238 E CA 1.197 57.538 56.400 -0.099 0.000 0.810 238 E CB -0.298 29.399 29.700 -0.004 0.000 0.739 238 E HN 0.624 nan 8.360 nan 0.000 0.456 239 G N 1.563 109.998 108.800 -0.610 0.000 2.414 239 G HA2 -0.243 3.716 3.960 -0.003 0.000 0.215 239 G HA3 -0.243 3.716 3.960 -0.003 0.000 0.215 239 G C 1.490 175.935 174.900 -0.757 0.000 1.188 239 G CA 0.403 44.797 45.100 -1.176 0.000 0.783 239 G HN 0.159 nan 8.290 nan 0.000 0.537 240 L N 0.849 121.476 121.223 -0.993 0.000 1.971 240 L HA -0.127 4.212 4.340 -0.003 0.000 0.215 240 L C 3.052 179.642 176.870 -0.467 0.000 1.072 240 L CA 1.946 56.084 54.840 -1.169 0.000 0.758 240 L CB -0.376 40.974 42.059 -1.183 0.000 0.889 240 L HN 0.265 nan 8.230 nan 0.000 0.433 241 R N -0.020 120.325 120.500 -0.258 0.000 2.241 241 R HA -0.093 4.246 4.340 -0.003 0.000 0.224 241 R C 1.985 178.292 176.300 0.013 0.000 1.101 241 R CA 1.032 57.112 56.100 -0.033 0.000 0.995 241 R CB -0.553 29.754 30.300 0.012 0.000 0.870 241 R HN 0.473 nan 8.270 nan 0.000 0.463 242 A N 0.863 123.681 122.820 -0.002 0.000 1.970 242 A HA -0.016 4.302 4.320 -0.003 0.000 0.216 242 A C 1.712 179.374 177.584 0.130 0.000 1.170 242 A CA 0.604 52.685 52.037 0.072 0.000 0.645 242 A CB -0.309 18.755 19.000 0.107 0.000 0.816 242 A HN 0.134 nan 8.150 nan 0.000 0.447 243 F N 0.244 120.167 119.950 -0.045 0.000 2.128 243 F HA 0.028 4.553 4.527 -0.004 0.000 0.295 243 F C 2.808 178.664 175.800 0.094 0.000 1.100 243 F CA 0.793 58.819 58.000 0.043 0.000 1.260 243 F CB -0.721 38.269 39.000 -0.017 0.000 1.009 243 F HN 0.238 nan 8.300 nan 0.000 0.476 244 A N 0.131 123.080 122.820 0.214 0.000 1.971 244 A HA -0.254 4.064 4.320 -0.003 0.000 0.222 244 A C 2.332 179.976 177.584 0.100 0.000 1.182 244 A CA 2.201 54.334 52.037 0.162 0.000 0.649 244 A CB -1.370 17.753 19.000 0.205 0.000 0.818 244 A HN 0.339 nan 8.150 nan 0.000 0.458 245 A N -1.822 121.050 122.820 0.087 0.000 2.119 245 A HA 0.141 4.459 4.320 -0.003 0.000 0.216 245 A C 2.069 179.677 177.584 0.040 0.000 1.152 245 A CA 1.427 53.490 52.037 0.044 0.000 0.708 245 A CB -0.271 18.748 19.000 0.031 0.000 0.805 245 A HN 0.490 nan 8.150 nan 0.000 0.460 246 M N -1.115 118.536 119.600 0.084 0.000 2.615 246 M HA 0.154 4.633 4.480 -0.003 0.000 0.262 246 M C 0.314 176.603 176.300 -0.020 0.000 1.198 246 M CA 0.425 55.737 55.300 0.021 0.000 1.165 246 M CB -0.506 32.093 32.600 -0.001 0.000 1.310 246 M HN 0.372 nan 8.290 nan 0.000 0.494 247 H N 0.547 119.643 119.070 0.045 0.000 2.547 247 H HA 0.114 4.669 4.556 -0.003 0.000 0.362 247 H C 0.612 175.970 175.328 0.049 0.000 1.181 247 H CA 0.387 56.480 56.048 0.075 0.000 1.376 247 H CB 2.011 31.874 29.762 0.167 0.000 1.488 247 H HN 0.041 nan 8.280 nan 0.000 0.583 248 K N 0.388 120.866 120.400 0.131 0.000 2.276 248 K HA 0.029 4.347 4.320 -0.003 0.000 0.198 248 K C -0.376 176.298 176.600 0.124 0.000 1.052 248 K CA 0.635 56.973 56.287 0.084 0.000 0.984 248 K CB 0.640 33.168 32.500 0.047 0.000 0.836 248 K HN 0.638 nan 8.250 nan 0.000 0.490 249 E N 0.436 120.758 120.200 0.203 0.000 2.366 249 E HA 0.478 4.826 4.350 -0.003 0.000 0.278 249 E C -1.339 175.412 176.600 0.252 0.000 0.923 249 E CA -0.913 55.607 56.400 0.201 0.000 0.761 249 E CB 2.160 31.974 29.700 0.190 0.000 1.231 249 E HN 0.076 nan 8.360 nan 0.000 0.443 250 L N -0.960 120.395 121.223 0.220 0.000 2.731 250 L HA 0.641 4.979 4.340 -0.003 0.000 0.256 250 L C -1.335 175.670 176.870 0.225 0.000 0.947 250 L CA -1.195 53.786 54.840 0.234 0.000 0.914 250 L CB 0.924 43.124 42.059 0.235 0.000 1.470 250 L HN 0.745 nan 8.230 nan 0.000 0.421 251 I N 0.838 121.549 120.570 0.235 0.000 2.750 251 I HA 0.943 5.112 4.170 -0.003 0.000 0.308 251 I C -1.255 174.996 176.117 0.222 0.000 1.016 251 I CA -0.798 60.629 61.300 0.211 0.000 1.098 251 I CB 2.296 40.413 38.000 0.196 0.000 1.279 251 I HN 0.456 nan 8.210 nan 0.000 0.454 252 V N 4.719 124.745 119.914 0.187 0.000 2.668 252 V HA 0.743 4.861 4.120 -0.003 0.000 0.304 252 V C -0.261 175.923 176.094 0.150 0.000 1.071 252 V CA -0.426 61.979 62.300 0.174 0.000 0.894 252 V CB 1.574 33.454 31.823 0.095 0.000 1.008 252 V HN 0.982 nan 8.190 nan 0.000 0.425 253 A N 3.520 126.438 122.820 0.164 0.000 2.316 253 A HA 0.789 5.107 4.320 -0.003 0.000 0.324 253 A C 0.245 177.891 177.584 0.103 0.000 1.375 253 A CA -0.389 51.722 52.037 0.124 0.000 0.882 253 A CB 0.474 19.549 19.000 0.124 0.000 1.152 253 A HN 0.872 nan 8.150 nan 0.000 0.512 254 S N 1.233 116.955 115.700 0.036 0.000 2.713 254 S HA 0.803 5.272 4.470 -0.003 0.000 0.283 254 S C 0.163 174.676 174.600 -0.145 0.000 1.161 254 S CA -0.619 57.540 58.200 -0.068 0.000 0.999 254 S CB 1.599 64.662 63.200 -0.228 0.000 1.039 254 S HN 1.040 nan 8.310 nan 0.000 0.548 255 S N -0.323 115.224 115.700 -0.255 0.000 2.572 255 S HA 0.495 4.964 4.470 -0.003 0.000 0.274 255 S C -1.497 172.948 174.600 -0.258 0.000 1.150 255 S CA -0.651 57.428 58.200 -0.202 0.000 0.944 255 S CB 0.538 63.677 63.200 -0.102 0.000 1.071 255 S HN 0.626 nan 8.310 nan 0.000 0.479 256 Y N 2.610 122.930 120.300 0.033 0.000 2.571 256 Y HA 0.325 4.873 4.550 -0.004 0.000 0.275 256 Y C 2.136 178.086 175.900 0.084 0.000 1.179 256 Y CA -0.165 57.994 58.100 0.099 0.000 1.242 256 Y CB 0.242 38.705 38.460 0.004 0.000 1.126 256 Y HN 0.613 nan 8.280 nan 0.000 0.524 257 S N 0.250 116.029 115.700 0.130 0.000 2.368 257 S HA -0.133 4.335 4.470 -0.003 0.000 0.224 257 S C 1.883 176.449 174.600 -0.057 0.000 1.029 257 S CA 1.444 59.677 58.200 0.055 0.000 0.988 257 S CB 0.066 63.327 63.200 0.102 0.000 0.838 257 S HN 0.498 nan 8.310 nan 0.000 0.462 258 K N 1.095 121.531 120.400 0.061 0.000 2.334 258 K HA 0.130 4.448 4.320 -0.003 0.000 0.195 258 K C 1.388 178.235 176.600 0.412 0.000 1.045 258 K CA 0.797 57.173 56.287 0.148 0.000 1.004 258 K CB -0.134 32.325 32.500 -0.069 0.000 0.837 258 K HN 0.567 nan 8.250 nan 0.000 0.510 259 N N -0.406 118.562 118.700 0.446 0.000 2.373 259 N HA 0.013 4.751 4.740 -0.003 0.000 0.181 259 N C 0.797 176.428 175.510 0.202 0.000 1.082 259 N CA 0.150 53.434 53.050 0.389 0.000 0.885 259 N CB 0.167 38.835 38.487 0.302 0.000 0.977 259 N HN 0.007 nan 8.380 nan 0.000 0.462 260 F N 0.404 120.458 119.950 0.174 0.000 2.706 260 F HA 0.385 4.912 4.527 -0.001 0.000 0.313 260 F C 1.357 177.125 175.800 -0.055 0.000 1.096 260 F CA -0.029 58.015 58.000 0.074 0.000 1.219 260 F CB 0.961 39.899 39.000 -0.103 0.000 1.051 260 F HN 0.097 nan 8.300 nan 0.000 0.568 261 G N 1.312 110.073 108.800 -0.065 0.000 2.323 261 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.292 261 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.292 261 G C 0.482 175.153 174.900 -0.381 0.000 1.040 261 G CA 0.169 45.025 45.100 -0.408 0.000 0.942 261 G HN 0.217 nan 8.290 nan 0.000 0.506 262 L N -0.399 120.653 121.223 -0.285 0.000 2.741 262 L HA 0.348 4.686 4.340 -0.003 0.000 0.237 262 L C 2.177 179.010 176.870 -0.063 0.000 1.178 262 L CA -0.745 54.031 54.840 -0.106 0.000 0.973 262 L CB -1.434 40.614 42.059 -0.019 0.000 1.255 262 L HN 0.400 nan 8.230 nan 0.000 0.498 263 Y N 0.866 121.221 120.300 0.092 0.000 2.065 263 Y HA -0.443 4.106 4.550 -0.003 0.000 0.251 263 Y C 2.449 178.369 175.900 0.032 0.000 1.258 263 Y CA 2.221 60.356 58.100 0.058 0.000 1.070 263 Y CB -1.239 37.255 38.460 0.057 0.000 0.880 263 Y HN 0.521 nan 8.280 nan 0.000 0.509 264 N N 0.024 118.853 118.700 0.215 0.000 2.457 264 N HA -0.134 4.604 4.740 -0.003 0.000 0.180 264 N C 0.843 176.384 175.510 0.051 0.000 1.050 264 N CA 1.429 54.545 53.050 0.110 0.000 0.906 264 N CB -0.435 38.107 38.487 0.092 0.000 0.968 264 N HN 0.495 nan 8.380 nan 0.000 0.445 265 E N 0.768 120.995 120.200 0.044 0.000 2.489 265 E HA 0.038 4.387 4.350 -0.003 0.000 0.193 265 E C -0.256 176.339 176.600 -0.008 0.000 1.057 265 E CA -0.172 56.239 56.400 0.019 0.000 0.866 265 E CB -0.012 29.717 29.700 0.049 0.000 0.916 265 E HN 0.251 nan 8.360 nan 0.000 0.500 266 R N 0.148 120.649 120.500 0.003 0.000 2.386 266 R HA -0.143 4.196 4.340 -0.003 0.000 0.304 266 R C -0.795 175.479 176.300 -0.042 0.000 1.063 266 R CA 0.333 56.422 56.100 -0.020 0.000 0.959 266 R CB -2.129 28.136 30.300 -0.058 0.000 2.634 266 R HN -0.073 nan 8.270 nan 0.000 0.513 267 V N 1.248 121.166 119.914 0.007 0.000 2.524 267 V HA 0.860 4.978 4.120 -0.003 0.000 0.297 267 V C 0.800 177.015 176.094 0.202 0.000 1.035 267 V CA -0.038 62.293 62.300 0.052 0.000 0.867 267 V CB 2.292 34.148 31.823 0.055 0.000 1.004 267 V HN 0.918 nan 8.190 nan 0.000 0.426 268 G N 2.699 111.643 108.800 0.239 0.000 2.548 268 G HA2 0.937 4.896 3.960 -0.003 0.000 0.301 268 G HA3 0.937 4.896 3.960 -0.003 0.000 0.301 268 G C -1.531 173.559 174.900 0.315 0.000 1.349 268 G CA -0.014 45.226 45.100 0.233 0.000 0.792 268 G HN 1.270 nan 8.290 nan 0.000 0.481 269 A N -1.718 121.213 122.820 0.184 0.000 2.594 269 A HA 0.642 4.960 4.320 -0.003 0.000 0.295 269 A C -1.171 176.495 177.584 0.136 0.000 1.071 269 A CA -0.205 51.963 52.037 0.217 0.000 0.685 269 A CB 1.433 20.571 19.000 0.230 0.000 1.285 269 A HN 1.920 nan 8.150 nan 0.000 0.405 270 C N 1.961 121.360 119.300 0.165 0.000 2.264 270 C HA 0.728 5.186 4.460 -0.003 0.000 0.322 270 C C 0.102 175.190 174.990 0.164 0.000 1.210 270 C CA -0.008 59.099 59.018 0.148 0.000 1.539 270 C CB -0.877 26.945 27.740 0.138 0.000 2.167 270 C HN 0.749 nan 8.230 nan 0.000 0.463 271 T N 6.761 121.399 114.554 0.140 0.000 2.738 271 T HA 0.334 4.683 4.350 -0.003 0.000 0.298 271 T C -0.353 174.436 174.700 0.149 0.000 0.962 271 T CA -0.051 62.137 62.100 0.146 0.000 0.972 271 T CB 0.624 69.581 68.868 0.148 0.000 0.928 271 T HN 0.573 nan 8.240 nan 0.000 0.474 272 L N 6.372 127.664 121.223 0.115 0.000 2.270 272 L HA 0.534 4.872 4.340 -0.003 0.000 0.286 272 L C -0.113 176.799 176.870 0.072 0.000 1.059 272 L CA -0.353 54.540 54.840 0.089 0.000 0.839 272 L CB 0.584 42.685 42.059 0.070 0.000 1.221 272 L HN 0.471 nan 8.230 nan 0.000 0.431 273 V N 4.622 124.595 119.914 0.099 0.000 2.532 273 V HA 1.002 5.120 4.120 -0.003 0.000 0.295 273 V C -0.192 175.947 176.094 0.076 0.000 1.041 273 V CA 0.307 62.634 62.300 0.044 0.000 0.926 273 V CB 1.337 33.139 31.823 -0.035 0.000 0.992 273 V HN 0.918 nan 8.190 nan 0.000 0.457 274 A N 4.322 127.170 122.820 0.046 0.000 2.552 274 A HA 0.917 5.235 4.320 -0.003 0.000 0.288 274 A C 1.026 178.634 177.584 0.040 0.000 1.193 274 A CA -0.179 51.900 52.037 0.070 0.000 0.713 274 A CB 0.938 19.991 19.000 0.088 0.000 1.305 274 A HN 1.988 nan 8.150 nan 0.000 0.424 275 A N -0.427 122.422 122.820 0.048 0.000 1.908 275 A HA 0.233 4.551 4.320 -0.003 0.000 0.218 275 A C 0.620 178.209 177.584 0.009 0.000 1.181 275 A CA 2.571 54.624 52.037 0.028 0.000 0.627 275 A CB -0.728 18.291 19.000 0.031 0.000 0.818 275 A HN 1.393 nan 8.150 nan 0.000 0.445 276 D N -4.717 115.690 120.400 0.012 0.000 2.706 276 D HA 0.352 4.990 4.640 -0.003 0.000 0.225 276 D C 0.556 176.858 176.300 0.004 0.000 1.241 276 D CA 0.093 54.094 54.000 0.001 0.000 0.784 276 D CB 0.410 41.213 40.800 0.005 0.000 1.521 276 D HN -0.066 nan 8.370 nan 0.000 0.461 277 S N 0.959 116.654 115.700 -0.008 0.000 2.409 277 S HA -0.374 4.094 4.470 -0.003 0.000 0.237 277 S C 1.481 176.085 174.600 0.007 0.000 1.060 277 S CA 1.613 59.807 58.200 -0.010 0.000 1.052 277 S CB -0.514 62.677 63.200 -0.015 0.000 0.871 277 S HN 0.687 nan 8.310 nan 0.000 0.465 278 E N 1.169 121.377 120.200 0.015 0.000 2.076 278 E HA -0.104 4.245 4.350 -0.003 0.000 0.190 278 E C 1.913 178.538 176.600 0.041 0.000 0.979 278 E CA 1.469 57.884 56.400 0.026 0.000 0.807 278 E CB -0.351 29.363 29.700 0.023 0.000 0.761 278 E HN 0.618 nan 8.360 nan 0.000 0.454 279 T N 1.184 115.763 114.554 0.042 0.000 2.643 279 T HA -0.137 4.211 4.350 -0.003 0.000 0.264 279 T C 1.954 176.703 174.700 0.082 0.000 1.045 279 T CA 1.409 63.546 62.100 0.062 0.000 1.155 279 T CB -0.643 68.261 68.868 0.060 0.000 0.863 279 T HN 0.072 nan 8.240 nan 0.000 0.420 280 V N 1.729 121.683 119.914 0.066 0.000 2.568 280 V HA -0.223 3.895 4.120 -0.003 0.000 0.253 280 V C 2.029 178.184 176.094 0.102 0.000 1.072 280 V CA 2.108 64.453 62.300 0.076 0.000 1.084 280 V CB -0.656 31.181 31.823 0.024 0.000 0.676 280 V HN 0.405 nan 8.190 nan 0.000 0.469 281 D N -0.554 119.893 120.400 0.078 0.000 2.097 281 D HA -0.146 4.492 4.640 -0.003 0.000 0.195 281 D C 2.460 178.847 176.300 0.145 0.000 0.989 281 D CA 1.366 55.425 54.000 0.099 0.000 0.827 281 D CB -0.144 40.692 40.800 0.059 0.000 0.966 281 D HN 0.344 nan 8.370 nan 0.000 0.456 282 R N -0.200 120.372 120.500 0.120 0.000 2.075 282 R HA -0.003 4.335 4.340 -0.003 0.000 0.232 282 R C 2.149 178.546 176.300 0.162 0.000 1.126 282 R CA 1.114 57.285 56.100 0.119 0.000 0.963 282 R CB -0.149 30.208 30.300 0.096 0.000 0.858 282 R HN 0.119 nan 8.270 nan 0.000 0.435 283 A N 0.267 123.204 122.820 0.196 0.000 1.898 283 A HA -0.184 4.134 4.320 -0.003 0.000 0.216 283 A C 1.907 179.634 177.584 0.239 0.000 1.181 283 A CA 1.010 53.214 52.037 0.279 0.000 0.620 283 A CB -0.648 18.535 19.000 0.304 0.000 0.819 283 A HN 0.349 nan 8.150 nan 0.000 0.442 284 F N 1.931 121.896 119.950 0.025 0.000 2.161 284 F HA -0.221 4.304 4.527 -0.003 0.000 0.300 284 F C 2.848 178.655 175.800 0.013 0.000 1.089 284 F CA 1.739 59.723 58.000 -0.026 0.000 1.282 284 F CB -0.342 38.646 39.000 -0.020 0.000 1.010 284 F HN 0.352 nan 8.300 nan 0.000 0.485 285 S N -0.581 115.192 115.700 0.121 0.000 2.420 285 S HA -0.259 4.209 4.470 -0.003 0.000 0.237 285 S C 1.813 176.404 174.600 -0.016 0.000 1.023 285 S CA 1.480 59.702 58.200 0.036 0.000 0.991 285 S CB -0.538 62.705 63.200 0.073 0.000 0.792 285 S HN 0.577 nan 8.310 nan 0.000 0.488 286 Q N -0.002 119.827 119.800 0.048 0.000 2.250 286 Q HA 0.209 4.547 4.340 -0.003 0.000 0.200 286 Q C 2.174 178.208 176.000 0.057 0.000 0.941 286 Q CA 0.781 56.636 55.803 0.086 0.000 0.872 286 Q CB -0.329 28.522 28.738 0.188 0.000 0.965 286 Q HN 0.684 nan 8.270 nan 0.000 0.480 287 M N 1.145 120.723 119.600 -0.036 0.000 2.149 287 M HA -0.190 4.289 4.480 -0.003 0.000 0.261 287 M C 1.696 177.813 176.300 -0.306 0.000 1.064 287 M CA 1.487 56.660 55.300 -0.211 0.000 1.102 287 M CB 0.111 32.391 32.600 -0.534 0.000 1.369 287 M HN 0.014 nan 8.290 nan 0.000 0.408 288 K N 0.138 120.290 120.400 -0.413 0.000 2.025 288 K HA -0.078 4.240 4.320 -0.003 0.000 0.207 288 K C 2.013 178.490 176.600 -0.205 0.000 1.049 288 K CA 1.448 57.525 56.287 -0.351 0.000 0.933 288 K CB -0.559 31.751 32.500 -0.317 0.000 0.714 288 K HN 0.405 nan 8.250 nan 0.000 0.438 289 A N 1.845 124.585 122.820 -0.135 0.000 2.042 289 A HA -0.199 4.119 4.320 -0.003 0.000 0.222 289 A C 2.374 179.906 177.584 -0.086 0.000 1.167 289 A CA 2.081 54.066 52.037 -0.087 0.000 0.649 289 A CB -0.607 18.369 19.000 -0.040 0.000 0.809 289 A HN 0.396 nan 8.150 nan 0.000 0.457 290 A N -0.508 122.266 122.820 -0.077 0.000 1.903 290 A HA 0.120 4.438 4.320 -0.003 0.000 0.213 290 A C 2.011 179.501 177.584 -0.156 0.000 1.185 290 A CA 1.151 53.150 52.037 -0.064 0.000 0.628 290 A CB -0.465 18.548 19.000 0.021 0.000 0.830 290 A HN 0.436 nan 8.150 nan 0.000 0.446 291 I N -0.424 120.006 120.570 -0.234 0.000 2.208 291 I HA -0.253 3.915 4.170 -0.003 0.000 0.245 291 I C 2.533 178.363 176.117 -0.479 0.000 1.097 291 I CA 1.693 62.721 61.300 -0.453 0.000 1.363 291 I CB -0.227 37.525 38.000 -0.415 0.000 1.051 291 I HN 0.292 nan 8.210 nan 0.000 0.413 292 R N 1.672 121.996 120.500 -0.293 0.000 2.139 292 R HA -0.120 4.218 4.340 -0.003 0.000 0.243 292 R C 1.487 177.672 176.300 -0.190 0.000 1.145 292 R CA 1.762 57.725 56.100 -0.228 0.000 0.976 292 R CB -0.326 29.877 30.300 -0.162 0.000 0.866 292 R HN 0.367 nan 8.270 nan 0.000 0.449 293 A N -0.901 121.822 122.820 -0.162 0.000 2.708 293 A HA 0.234 4.552 4.320 -0.003 0.000 0.293 293 A C 0.603 178.126 177.584 -0.102 0.000 1.303 293 A CA -0.353 51.618 52.037 -0.110 0.000 0.949 293 A CB -0.536 18.423 19.000 -0.068 0.000 1.121 293 A HN 0.583 nan 8.150 nan 0.000 0.542 294 N N -1.243 117.356 118.700 -0.168 0.000 3.419 294 N HA 0.090 4.828 4.740 -0.003 0.000 0.224 294 N C 1.011 176.500 175.510 -0.035 0.000 1.114 294 N CA 0.638 53.629 53.050 -0.098 0.000 1.144 294 N CB 0.262 38.696 38.487 -0.089 0.000 1.459 294 N HN 0.404 nan 8.380 nan 0.000 0.632 295 Y N -0.741 119.547 120.300 -0.020 0.000 2.481 295 Y HA 0.589 5.138 4.550 -0.003 0.000 0.247 295 Y C 1.146 177.030 175.900 -0.027 0.000 1.151 295 Y CA 0.137 58.226 58.100 -0.018 0.000 1.238 295 Y CB 0.174 38.627 38.460 -0.013 0.000 1.179 295 Y HN 0.171 nan 8.280 nan 0.000 0.524 296 S N 0.732 116.269 115.700 -0.273 0.000 1.991 296 S HA -0.307 4.162 4.470 -0.003 0.000 0.246 296 S C -0.019 174.491 174.600 -0.151 0.000 0.933 296 S CA 1.871 59.958 58.200 -0.188 0.000 1.899 296 S CB -1.814 61.319 63.200 -0.113 0.000 1.228 296 S HN 0.975 nan 8.310 nan 0.000 0.496 297 N N 1.396 120.136 118.700 0.065 0.000 2.853 297 N HA 0.766 5.504 4.740 -0.003 0.000 0.258 297 N C -3.430 172.280 175.510 0.333 0.000 1.444 297 N CA -1.514 51.628 53.050 0.154 0.000 0.837 297 N CB 1.543 40.070 38.487 0.067 0.000 1.489 297 N HN 0.311 nan 8.380 nan 0.000 0.529 298 P HA 0.465 nan 4.420 nan 0.000 0.287 298 P C -2.811 174.489 177.300 0.001 0.000 1.279 298 P CA -1.705 61.438 63.100 0.071 0.000 0.867 298 P CB 0.392 32.096 31.700 0.008 0.000 1.127 299 P HA 0.181 nan 4.420 nan 0.000 0.282 299 P C 0.439 177.687 177.300 -0.086 0.000 1.274 299 P CA -0.094 62.973 63.100 -0.054 0.000 0.770 299 P CB 0.590 32.248 31.700 -0.070 0.000 0.867 300 A N 3.487 126.272 122.820 -0.057 0.000 1.858 300 A HA -0.252 4.066 4.320 -0.003 0.000 0.216 300 A C 2.053 179.567 177.584 -0.116 0.000 1.190 300 A CA 1.945 53.925 52.037 -0.094 0.000 0.617 300 A CB -1.859 17.104 19.000 -0.062 0.000 0.827 300 A HN 0.671 nan 8.150 nan 0.000 0.443 301 H N -0.732 118.274 119.070 -0.108 0.000 2.280 301 H HA -0.257 4.297 4.556 -0.003 0.000 0.284 301 H C 2.165 177.413 175.328 -0.133 0.000 1.108 301 H CA 3.000 58.988 56.048 -0.100 0.000 1.163 301 H CB -0.574 29.146 29.762 -0.070 0.000 1.358 301 H HN 0.411 nan 8.280 nan 0.000 0.505 302 G N -1.005 107.748 108.800 -0.077 0.000 2.402 302 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.216 302 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.216 302 G C 1.800 176.512 174.900 -0.314 0.000 1.162 302 G CA 0.781 45.785 45.100 -0.159 0.000 0.777 302 G HN 0.650 nan 8.290 nan 0.000 0.539 303 A N 0.275 122.863 122.820 -0.386 0.000 2.067 303 A HA 0.153 4.471 4.320 -0.003 0.000 0.219 303 A C 2.560 179.928 177.584 -0.360 0.000 1.158 303 A CA 1.990 53.684 52.037 -0.572 0.000 0.661 303 A CB -0.302 18.048 19.000 -1.083 0.000 0.801 303 A HN 0.302 nan 8.150 nan 0.000 0.452 304 S N -0.928 114.577 115.700 -0.325 0.000 2.406 304 S HA -0.034 4.434 4.470 -0.003 0.000 0.224 304 S C 1.915 176.334 174.600 -0.301 0.000 1.030 304 S CA 1.022 59.062 58.200 -0.267 0.000 0.958 304 S CB -0.229 62.819 63.200 -0.254 0.000 0.811 304 S HN 0.342 nan 8.310 nan 0.000 0.489 305 V N 1.457 121.145 119.914 -0.377 0.000 2.220 305 V HA -0.170 3.949 4.120 -0.003 0.000 0.246 305 V C 2.329 178.188 176.094 -0.391 0.000 1.049 305 V CA 1.760 63.854 62.300 -0.344 0.000 1.003 305 V CB -0.911 30.731 31.823 -0.302 0.000 0.634 305 V HN 0.312 nan 8.190 nan 0.000 0.444 306 V N 0.212 119.788 119.914 -0.564 0.000 2.250 306 V HA -0.378 3.740 4.120 -0.003 0.000 0.253 306 V C 2.704 178.435 176.094 -0.605 0.000 1.065 306 V CA 2.527 64.277 62.300 -0.917 0.000 1.039 306 V CB -1.220 29.954 31.823 -1.081 0.000 0.647 306 V HN 0.609 nan 8.190 nan 0.000 0.446 307 A N -0.787 121.825 122.820 -0.346 0.000 1.858 307 A HA -0.258 4.060 4.320 -0.003 0.000 0.216 307 A C 2.378 179.817 177.584 -0.242 0.000 1.190 307 A CA 2.671 54.570 52.037 -0.231 0.000 0.617 307 A CB -1.204 17.735 19.000 -0.103 0.000 0.827 307 A HN 0.519 nan 8.150 nan 0.000 0.443 308 T N 0.547 114.946 114.554 -0.258 0.000 2.653 308 T HA -0.214 4.134 4.350 -0.003 0.000 0.268 308 T C 1.790 176.340 174.700 -0.251 0.000 1.035 308 T CA 1.891 63.817 62.100 -0.291 0.000 1.154 308 T CB -0.529 68.136 68.868 -0.339 0.000 0.862 308 T HN 0.436 nan 8.240 nan 0.000 0.441 309 I N 0.446 120.879 120.570 -0.227 0.000 2.202 309 I HA -0.082 4.087 4.170 -0.003 0.000 0.242 309 I C 2.232 178.275 176.117 -0.124 0.000 1.091 309 I CA 1.109 62.323 61.300 -0.144 0.000 1.368 309 I CB -0.350 37.586 38.000 -0.107 0.000 1.058 309 I HN 0.183 nan 8.210 nan 0.000 0.410 310 L N -0.060 121.043 121.223 -0.200 0.000 2.450 310 L HA -0.131 4.207 4.340 -0.003 0.000 0.224 310 L C 1.906 178.717 176.870 -0.098 0.000 1.149 310 L CA 0.903 55.654 54.840 -0.150 0.000 0.816 310 L CB -0.336 41.583 42.059 -0.234 0.000 0.932 310 L HN 0.220 nan 8.230 nan 0.000 0.449 311 S N -1.481 114.150 115.700 -0.115 0.000 2.523 311 S HA 0.082 4.550 4.470 -0.003 0.000 0.217 311 S C 0.607 175.160 174.600 -0.078 0.000 0.996 311 S CA -0.273 57.872 58.200 -0.090 0.000 0.921 311 S CB 0.057 63.196 63.200 -0.102 0.000 0.829 311 S HN 0.302 nan 8.310 nan 0.000 0.495 312 N N 1.821 120.471 118.700 -0.084 0.000 2.419 312 N HA 0.197 4.935 4.740 -0.003 0.000 0.277 312 N C -0.332 175.164 175.510 -0.023 0.000 1.006 312 N CA -0.143 52.866 53.050 -0.068 0.000 0.923 312 N CB 1.420 39.845 38.487 -0.103 0.000 1.140 312 N HN -0.174 nan 8.380 nan 0.000 0.488 313 D N 2.676 123.069 120.400 -0.013 0.000 2.117 313 D HA -0.069 4.569 4.640 -0.003 0.000 0.197 313 D C 1.497 177.804 176.300 0.012 0.000 0.987 313 D CA 1.256 55.259 54.000 0.004 0.000 0.829 313 D CB 0.032 40.832 40.800 0.000 0.000 0.961 313 D HN 0.686 nan 8.370 nan 0.000 0.460 314 A N 0.492 123.315 122.820 0.005 0.000 1.855 314 A HA -0.075 4.243 4.320 -0.003 0.000 0.215 314 A C 2.375 179.973 177.584 0.024 0.000 1.191 314 A CA 0.779 52.822 52.037 0.010 0.000 0.613 314 A CB -0.830 18.174 19.000 0.006 0.000 0.829 314 A HN 0.182 nan 8.150 nan 0.000 0.442 315 L N -0.905 120.331 121.223 0.021 0.000 2.042 315 L HA -0.213 4.125 4.340 -0.003 0.000 0.210 315 L C 2.807 179.743 176.870 0.109 0.000 1.076 315 L CA 1.939 56.805 54.840 0.044 0.000 0.749 315 L CB -0.410 41.650 42.059 0.001 0.000 0.893 315 L HN 0.507 nan 8.230 nan 0.000 0.432 316 R N 0.309 120.876 120.500 0.111 0.000 2.152 316 R HA -0.150 4.188 4.340 -0.003 0.000 0.232 316 R C 2.198 178.601 176.300 0.172 0.000 1.117 316 R CA 1.320 57.551 56.100 0.218 0.000 0.981 316 R CB -0.204 30.196 30.300 0.166 0.000 0.870 316 R HN 0.330 nan 8.270 nan 0.000 0.451 317 A N 0.751 123.616 122.820 0.075 0.000 1.898 317 A HA -0.060 4.258 4.320 -0.003 0.000 0.216 317 A C 2.135 179.709 177.584 -0.017 0.000 1.181 317 A CA 1.315 53.360 52.037 0.013 0.000 0.620 317 A CB -0.395 18.605 19.000 0.001 0.000 0.819 317 A HN 0.370 nan 8.150 nan 0.000 0.442 318 I N -2.259 118.324 120.570 0.020 0.000 2.252 318 I HA -0.236 3.932 4.170 -0.003 0.000 0.245 318 I C 2.416 178.520 176.117 -0.022 0.000 1.102 318 I CA 1.477 62.777 61.300 0.001 0.000 1.385 318 I CB -0.338 37.680 38.000 0.030 0.000 1.064 318 I HN 0.746 nan 8.210 nan 0.000 0.414 319 W N 2.413 123.650 121.300 -0.104 0.000 2.363 319 W HA -0.172 4.490 4.660 0.003 0.000 0.296 319 W C 2.100 178.480 176.519 -0.232 0.000 1.212 319 W CA 1.240 58.480 57.345 -0.175 0.000 1.260 319 W CB -0.186 29.169 29.460 -0.175 0.000 1.131 319 W HN 0.051 nan 8.180 nan 0.000 0.530 320 E N -0.152 119.661 120.200 -0.645 0.000 2.418 320 E HA -0.215 4.133 4.350 -0.003 0.000 0.197 320 E C 1.871 178.127 176.600 -0.573 0.000 1.026 320 E CA 0.793 56.674 56.400 -0.865 0.000 0.862 320 E CB -0.043 29.370 29.700 -0.479 0.000 0.799 320 E HN 0.230 nan 8.360 nan 0.000 0.518 321 Q N 1.072 120.641 119.800 -0.385 0.000 2.204 321 Q HA -0.074 4.265 4.340 -0.003 0.000 0.198 321 Q C 1.501 177.330 176.000 -0.285 0.000 0.946 321 Q CA 1.173 56.817 55.803 -0.266 0.000 0.859 321 Q CB 0.252 28.893 28.738 -0.161 0.000 0.946 321 Q HN 0.270 nan 8.270 nan 0.000 0.474 322 E N -0.117 119.888 120.200 -0.325 0.000 2.072 322 E HA -0.176 4.172 4.350 -0.003 0.000 0.191 322 E C 1.897 178.257 176.600 -0.401 0.000 0.985 322 E CA 1.081 57.304 56.400 -0.295 0.000 0.801 322 E CB -0.183 29.384 29.700 -0.223 0.000 0.750 322 E HN 0.237 nan 8.360 nan 0.000 0.452 323 L N 1.093 121.950 121.223 -0.610 0.000 2.017 323 L HA -0.162 4.177 4.340 -0.003 0.000 0.208 323 L C 2.581 179.143 176.870 -0.514 0.000 1.073 323 L CA 2.214 56.653 54.840 -0.667 0.000 0.745 323 L CB -0.757 40.734 42.059 -0.945 0.000 0.894 323 L HN 0.086 nan 8.230 nan 0.000 0.432 324 T N -2.017 112.282 114.554 -0.424 0.000 2.915 324 T HA -0.150 4.198 4.350 -0.003 0.000 0.269 324 T C 1.579 176.159 174.700 -0.199 0.000 1.071 324 T CA 1.493 63.421 62.100 -0.287 0.000 1.132 324 T CB -0.402 68.322 68.868 -0.240 0.000 0.878 324 T HN 0.420 nan 8.240 nan 0.000 0.479 325 D N 0.743 121.024 120.400 -0.199 0.000 2.144 325 D HA -0.003 4.635 4.640 -0.003 0.000 0.200 325 D C 2.159 178.410 176.300 -0.081 0.000 0.978 325 D CA 1.056 54.987 54.000 -0.116 0.000 0.833 325 D CB -0.286 40.455 40.800 -0.097 0.000 0.961 325 D HN 0.486 nan 8.370 nan 0.000 0.470 326 M N 0.018 119.500 119.600 -0.197 0.000 2.065 326 M HA -0.166 4.313 4.480 -0.003 0.000 0.259 326 M C 2.386 178.733 176.300 0.078 0.000 1.071 326 M CA 1.333 56.516 55.300 -0.196 0.000 1.109 326 M CB -0.374 31.931 32.600 -0.492 0.000 1.313 326 M HN -0.073 nan 8.290 nan 0.000 0.408 327 R N 0.666 121.140 120.500 -0.043 0.000 2.112 327 R HA -0.237 4.102 4.340 -0.003 0.000 0.242 327 R C 2.104 178.436 176.300 0.053 0.000 1.137 327 R CA 2.273 58.390 56.100 0.028 0.000 0.944 327 R CB -0.302 29.938 30.300 -0.101 0.000 0.857 327 R HN 0.489 nan 8.270 nan 0.000 0.435 328 Q N -0.443 119.360 119.800 0.005 0.000 2.124 328 Q HA -0.204 4.135 4.340 -0.003 0.000 0.202 328 Q C 2.276 178.307 176.000 0.051 0.000 0.977 328 Q CA 1.653 57.467 55.803 0.019 0.000 0.850 328 Q CB -0.181 28.552 28.738 -0.008 0.000 0.901 328 Q HN 0.342 nan 8.270 nan 0.000 0.429 329 R N 0.891 121.444 120.500 0.089 0.000 2.082 329 R HA -0.182 4.157 4.340 -0.003 0.000 0.234 329 R C 2.193 178.540 176.300 0.078 0.000 1.136 329 R CA 1.659 57.820 56.100 0.102 0.000 0.935 329 R CB -0.352 30.056 30.300 0.179 0.000 0.842 329 R HN 0.217 nan 8.270 nan 0.000 0.430 330 I N 1.104 121.743 120.570 0.116 0.000 2.185 330 I HA -0.371 3.797 4.170 -0.003 0.000 0.246 330 I C 2.372 178.516 176.117 0.045 0.000 1.088 330 I CA 1.690 63.031 61.300 0.068 0.000 1.347 330 I CB -0.368 37.697 38.000 0.108 0.000 1.041 330 I HN 0.393 nan 8.210 nan 0.000 0.415 331 Q N -0.144 119.691 119.800 0.058 0.000 2.291 331 Q HA -0.198 4.140 4.340 -0.003 0.000 0.206 331 Q C 2.257 178.280 176.000 0.038 0.000 0.976 331 Q CA 0.870 56.702 55.803 0.047 0.000 0.875 331 Q CB -0.224 28.541 28.738 0.046 0.000 0.927 331 Q HN 0.482 nan 8.270 nan 0.000 0.450 332 R N 0.178 120.698 120.500 0.034 0.000 2.100 332 R HA 0.008 4.346 4.340 -0.003 0.000 0.220 332 R C 1.780 178.095 176.300 0.025 0.000 1.091 332 R CA 0.598 56.714 56.100 0.027 0.000 0.986 332 R CB 0.210 30.524 30.300 0.023 0.000 0.888 332 R HN 0.213 nan 8.270 nan 0.000 0.444 333 M N 1.131 120.740 119.600 0.015 0.000 2.319 333 M HA -0.095 4.383 4.480 -0.003 0.000 0.265 333 M C 2.109 178.430 176.300 0.034 0.000 1.068 333 M CA 1.344 56.645 55.300 0.001 0.000 1.118 333 M CB -0.689 31.880 32.600 -0.051 0.000 1.395 333 M HN 0.207 nan 8.290 nan 0.000 0.435 334 R N -0.127 120.398 120.500 0.042 0.000 2.153 334 R HA -0.044 4.294 4.340 -0.003 0.000 0.218 334 R C 1.632 177.990 176.300 0.098 0.000 1.072 334 R CA 0.764 56.916 56.100 0.087 0.000 0.990 334 R CB -0.305 30.037 30.300 0.070 0.000 0.889 334 R HN 0.399 nan 8.270 nan 0.000 0.452 335 Q N 1.141 120.978 119.800 0.062 0.000 2.096 335 Q HA -0.068 4.270 4.340 -0.003 0.000 0.197 335 Q C 2.233 178.258 176.000 0.042 0.000 0.964 335 Q CA 0.893 56.723 55.803 0.044 0.000 0.838 335 Q CB -0.248 28.508 28.738 0.030 0.000 0.906 335 Q HN 0.326 nan 8.270 nan 0.000 0.444 336 L N 0.429 121.683 121.223 0.051 0.000 2.265 336 L HA -0.092 4.246 4.340 -0.003 0.000 0.215 336 L C 2.027 178.944 176.870 0.079 0.000 1.117 336 L CA 1.212 56.080 54.840 0.046 0.000 0.782 336 L CB -0.429 41.650 42.059 0.033 0.000 0.914 336 L HN 0.007 nan 8.230 nan 0.000 0.441 337 F N 0.182 120.087 119.950 -0.075 0.000 2.053 337 F HA -0.104 4.421 4.527 -0.004 0.000 0.292 337 F C 2.383 178.101 175.800 -0.137 0.000 1.125 337 F CA 2.127 60.058 58.000 -0.115 0.000 1.193 337 F CB -1.007 37.918 39.000 -0.126 0.000 0.996 337 F HN 0.033 nan 8.300 nan 0.000 0.470 338 V N -0.557 119.218 119.914 -0.231 0.000 2.392 338 V HA -0.314 3.805 4.120 -0.003 0.000 0.249 338 V C 1.952 177.920 176.094 -0.210 0.000 1.059 338 V CA 2.423 64.531 62.300 -0.320 0.000 1.051 338 V CB -1.534 30.186 31.823 -0.173 0.000 0.658 338 V HN 0.492 nan 8.190 nan 0.000 0.455 339 N N 0.698 119.331 118.700 -0.112 0.000 2.013 339 N HA -0.164 4.574 4.740 -0.003 0.000 0.195 339 N C 1.926 177.383 175.510 -0.088 0.000 1.051 339 N CA 2.177 55.183 53.050 -0.073 0.000 0.851 339 N CB -0.437 38.030 38.487 -0.032 0.000 1.044 339 N HN 0.534 nan 8.380 nan 0.000 0.422 340 T N 1.587 116.091 114.554 -0.084 0.000 2.759 340 T HA -0.111 4.238 4.350 -0.003 0.000 0.269 340 T C 1.821 176.440 174.700 -0.135 0.000 1.042 340 T CA 0.594 62.646 62.100 -0.080 0.000 1.140 340 T CB -0.267 68.574 68.868 -0.045 0.000 0.864 340 T HN 0.071 nan 8.240 nan 0.000 0.455 341 L N 1.325 122.400 121.223 -0.247 0.000 2.079 341 L HA -0.068 4.270 4.340 -0.003 0.000 0.210 341 L C 2.558 179.310 176.870 -0.197 0.000 1.081 341 L CA 1.685 56.319 54.840 -0.343 0.000 0.752 341 L CB -0.908 40.731 42.059 -0.700 0.000 0.896 341 L HN 0.208 nan 8.230 nan 0.000 0.433 342 Q N -0.124 119.589 119.800 -0.147 0.000 2.049 342 Q HA -0.234 4.104 4.340 -0.003 0.000 0.198 342 Q C 1.964 177.933 176.000 -0.053 0.000 0.971 342 Q CA 1.846 57.606 55.803 -0.072 0.000 0.833 342 Q CB -0.184 28.521 28.738 -0.056 0.000 0.896 342 Q HN 0.747 nan 8.270 nan 0.000 0.434 343 E N 0.189 120.355 120.200 -0.057 0.000 2.472 343 E HA -0.147 4.202 4.350 -0.003 0.000 0.200 343 E C 0.822 177.398 176.600 -0.040 0.000 1.046 343 E CA 0.663 57.039 56.400 -0.039 0.000 0.871 343 E CB 0.113 29.793 29.700 -0.032 0.000 0.806 343 E HN 0.094 nan 8.360 nan 0.000 0.533 344 K N -0.120 120.245 120.400 -0.058 0.000 2.397 344 K HA 0.145 4.463 4.320 -0.003 0.000 0.202 344 K C 0.345 176.921 176.600 -0.041 0.000 1.022 344 K CA 0.471 56.726 56.287 -0.052 0.000 1.141 344 K CB 0.500 32.959 32.500 -0.068 0.000 0.857 344 K HN 0.259 nan 8.250 nan 0.000 0.514 345 G N 1.297 110.078 108.800 -0.032 0.000 2.350 345 G HA2 -0.300 3.659 3.960 -0.003 0.000 0.298 345 G HA3 -0.300 3.659 3.960 -0.003 0.000 0.298 345 G C 0.087 174.986 174.900 -0.003 0.000 1.037 345 G CA 0.177 45.269 45.100 -0.013 0.000 1.074 345 G HN 0.434 nan 8.290 nan 0.000 0.511 346 A N -0.008 122.812 122.820 -0.001 0.000 2.445 346 A HA 0.547 4.865 4.320 -0.003 0.000 0.242 346 A C 1.506 179.136 177.584 0.076 0.000 1.075 346 A CA 0.538 52.603 52.037 0.047 0.000 0.777 346 A CB 0.341 19.391 19.000 0.082 0.000 1.013 346 A HN 0.466 nan 8.150 nan 0.000 0.493 347 N N 1.108 119.859 118.700 0.085 0.000 2.004 347 N HA -0.114 4.625 4.740 -0.003 0.000 0.196 347 N C 0.750 176.286 175.510 0.044 0.000 1.064 347 N CA 1.306 54.388 53.050 0.054 0.000 0.855 347 N CB -0.535 37.978 38.487 0.042 0.000 1.056 347 N HN 0.736 nan 8.380 nan 0.000 0.423 348 R N 0.903 121.416 120.500 0.022 0.000 2.919 348 R HA 0.117 4.455 4.340 -0.003 0.000 0.284 348 R C -0.014 176.247 176.300 -0.064 0.000 1.104 348 R CA -0.210 55.839 56.100 -0.085 0.000 1.207 348 R CB -0.001 30.133 30.300 -0.277 0.000 1.162 348 R HN 0.273 nan 8.270 nan 0.000 0.561 349 D N -1.039 119.288 120.400 -0.121 0.000 2.210 349 D HA 0.138 4.776 4.640 -0.003 0.000 0.249 349 D C -0.835 175.354 176.300 -0.184 0.000 1.078 349 D CA -0.359 53.612 54.000 -0.048 0.000 0.875 349 D CB 0.542 41.351 40.800 0.015 0.000 1.175 349 D HN 0.389 nan 8.370 nan 0.000 0.440 350 F N 1.688 121.561 119.950 -0.128 0.000 2.735 350 F HA 0.175 4.700 4.527 -0.004 0.000 0.308 350 F C 1.974 177.461 175.800 -0.521 0.000 1.112 350 F CA -0.298 57.465 58.000 -0.394 0.000 1.235 350 F CB 0.442 39.182 39.000 -0.433 0.000 1.027 350 F HN 0.336 nan 8.300 nan 0.000 0.528 351 S N 0.726 116.373 115.700 -0.088 0.000 2.387 351 S HA -0.280 4.188 4.470 -0.003 0.000 0.230 351 S C 2.001 176.585 174.600 -0.027 0.000 1.035 351 S CA 2.012 60.193 58.200 -0.032 0.000 1.014 351 S CB -0.790 62.440 63.200 0.051 0.000 0.836 351 S HN 0.604 nan 8.310 nan 0.000 0.466 352 F N 1.586 121.567 119.950 0.052 0.000 2.154 352 F HA -0.101 4.425 4.527 -0.003 0.000 0.301 352 F C 1.824 177.691 175.800 0.112 0.000 1.087 352 F CA 0.435 58.479 58.000 0.074 0.000 1.274 352 F CB -1.240 37.772 39.000 0.019 0.000 1.009 352 F HN 0.037 nan 8.300 nan 0.000 0.485 353 I N 0.988 121.303 120.570 -0.424 0.000 2.290 353 I HA -0.331 3.837 4.170 -0.003 0.000 0.253 353 I C 2.283 178.430 176.117 0.049 0.000 1.112 353 I CA 1.608 62.827 61.300 -0.134 0.000 1.377 353 I CB -0.552 37.347 38.000 -0.167 0.000 1.060 353 I HN 0.214 nan 8.210 nan 0.000 0.428 354 I N 0.120 120.714 120.570 0.040 0.000 2.546 354 I HA -0.241 3.928 4.170 -0.003 0.000 0.255 354 I C 2.389 178.568 176.117 0.103 0.000 1.163 354 I CA 1.008 62.350 61.300 0.070 0.000 1.457 354 I CB -0.408 37.625 38.000 0.054 0.000 1.092 354 I HN 0.228 nan 8.210 nan 0.000 0.434 355 K N 1.396 121.880 120.400 0.141 0.000 2.365 355 K HA -0.006 4.312 4.320 -0.003 0.000 0.197 355 K C 0.665 177.371 176.600 0.176 0.000 1.042 355 K CA 0.310 56.693 56.287 0.160 0.000 0.987 355 K CB 0.174 32.782 32.500 0.180 0.000 0.779 355 K HN 0.344 nan 8.250 nan 0.000 0.484 356 Q N 1.271 121.188 119.800 0.194 0.000 2.318 356 Q HA 0.117 4.456 4.340 -0.003 0.000 0.222 356 Q C -0.735 175.356 176.000 0.152 0.000 1.003 356 Q CA -0.629 55.290 55.803 0.193 0.000 0.936 356 Q CB 0.871 29.743 28.738 0.223 0.000 1.204 356 Q HN 0.341 nan 8.270 nan 0.000 0.524 357 N N -1.033 117.756 118.700 0.147 0.000 2.329 357 N HA 0.738 5.477 4.740 -0.003 0.000 0.282 357 N C -0.437 175.116 175.510 0.070 0.000 1.198 357 N CA -0.084 53.037 53.050 0.118 0.000 0.790 357 N CB 1.791 40.360 38.487 0.137 0.000 1.579 357 N HN 0.797 nan 8.380 nan 0.000 0.475 358 G N -0.310 108.501 108.800 0.019 0.000 2.396 358 G HA2 -0.158 3.801 3.960 -0.003 0.000 0.254 358 G HA3 -0.158 3.801 3.960 -0.003 0.000 0.254 358 G C 0.367 175.113 174.900 -0.257 0.000 1.248 358 G CA -0.123 44.888 45.100 -0.149 0.000 1.033 358 G HN 0.545 nan 8.290 nan 0.000 0.502 359 M N -0.303 118.929 119.600 -0.614 0.000 2.117 359 M HA 0.148 4.626 4.480 -0.003 0.000 0.262 359 M C 1.383 177.292 176.300 -0.651 0.000 1.065 359 M CA 1.555 56.431 55.300 -0.707 0.000 1.114 359 M CB -0.446 31.519 32.600 -1.059 0.000 1.361 359 M HN 0.331 nan 8.290 nan 0.000 0.408 360 F N 0.181 120.061 119.950 -0.116 0.000 2.291 360 F HA 0.438 4.964 4.527 -0.002 0.000 0.305 360 F C 0.712 176.513 175.800 0.002 0.000 1.171 360 F CA -0.945 57.025 58.000 -0.051 0.000 1.090 360 F CB 0.249 39.236 39.000 -0.021 0.000 1.436 360 F HN -0.091 nan 8.300 nan 0.000 0.509 361 S N -0.215 115.682 115.700 0.328 0.000 2.592 361 S HA 0.391 4.859 4.470 -0.003 0.000 0.275 361 S C -1.583 173.241 174.600 0.372 0.000 1.169 361 S CA -0.636 57.731 58.200 0.278 0.000 0.958 361 S CB 0.376 63.676 63.200 0.167 0.000 1.095 361 S HN 0.442 nan 8.310 nan 0.000 0.471 362 F N 5.350 125.407 119.950 0.178 0.000 2.605 362 F HA 0.282 4.807 4.527 -0.003 0.000 0.352 362 F C 1.950 177.940 175.800 0.317 0.000 1.236 362 F CA -0.402 57.694 58.000 0.160 0.000 1.267 362 F CB -0.195 38.822 39.000 0.028 0.000 1.632 362 F HN 0.854 nan 8.300 nan 0.000 0.639 363 S N 1.945 117.783 115.700 0.229 0.000 2.407 363 S HA -0.223 4.246 4.470 -0.003 0.000 0.244 363 S C 2.008 176.831 174.600 0.371 0.000 1.077 363 S CA 1.750 60.126 58.200 0.295 0.000 1.159 363 S CB -0.965 62.346 63.200 0.184 0.000 1.045 363 S HN 1.333 nan 8.310 nan 0.000 0.438 364 G N 0.392 109.248 108.800 0.093 0.000 2.211 364 G HA2 -0.148 3.811 3.960 -0.003 0.000 0.201 364 G HA3 -0.148 3.811 3.960 -0.003 0.000 0.201 364 G C 0.040 174.969 174.900 0.048 0.000 0.997 364 G CA -0.002 45.150 45.100 0.087 0.000 0.652 364 G HN 0.596 nan 8.290 nan 0.000 0.500 365 L N 2.120 123.378 121.223 0.058 0.000 2.483 365 L HA 0.407 4.746 4.340 -0.003 0.000 0.275 365 L C 1.706 178.567 176.870 -0.015 0.000 1.220 365 L CA 0.747 55.615 54.840 0.047 0.000 0.833 365 L CB 0.357 42.448 42.059 0.055 0.000 1.102 365 L HN 0.482 nan 8.230 nan 0.000 0.490 366 T N -1.222 113.334 114.554 0.003 0.000 2.849 366 T HA 0.194 4.542 4.350 -0.003 0.000 0.276 366 T C 0.933 175.628 174.700 -0.008 0.000 0.971 366 T CA -0.726 61.370 62.100 -0.006 0.000 0.949 366 T CB 1.442 70.315 68.868 0.007 0.000 1.093 366 T HN 0.488 nan 8.240 nan 0.000 0.545 367 K N 0.471 120.866 120.400 -0.008 0.000 2.032 367 K HA -0.122 4.196 4.320 -0.003 0.000 0.209 367 K C 2.410 179.008 176.600 -0.003 0.000 1.048 367 K CA 1.771 58.053 56.287 -0.008 0.000 0.927 367 K CB -0.124 32.374 32.500 -0.005 0.000 0.712 367 K HN 0.737 nan 8.250 nan 0.000 0.441 368 E N 0.719 120.921 120.200 0.004 0.000 2.106 368 E HA -0.217 4.131 4.350 -0.003 0.000 0.192 368 E C 1.840 178.452 176.600 0.019 0.000 0.984 368 E CA 1.249 57.655 56.400 0.009 0.000 0.806 368 E CB -0.458 29.249 29.700 0.012 0.000 0.750 368 E HN 0.504 nan 8.360 nan 0.000 0.458 369 Q N 1.090 120.905 119.800 0.024 0.000 2.020 369 Q HA -0.092 4.246 4.340 -0.003 0.000 0.202 369 Q C 2.578 178.598 176.000 0.033 0.000 0.982 369 Q CA 1.996 57.822 55.803 0.039 0.000 0.838 369 Q CB -0.619 28.146 28.738 0.044 0.000 0.899 369 Q HN 0.352 nan 8.270 nan 0.000 0.423 370 V N -0.501 119.420 119.914 0.013 0.000 2.720 370 V HA -0.186 3.932 4.120 -0.003 0.000 0.256 370 V C 1.845 177.927 176.094 -0.020 0.000 1.082 370 V CA 1.333 63.632 62.300 -0.003 0.000 1.101 370 V CB -0.494 31.319 31.823 -0.017 0.000 0.693 370 V HN 0.317 nan 8.190 nan 0.000 0.479 371 L N -0.042 121.173 121.223 -0.014 0.000 2.068 371 L HA 0.001 4.339 4.340 -0.003 0.000 0.204 371 L C 2.919 179.780 176.870 -0.015 0.000 1.076 371 L CA 1.889 56.711 54.840 -0.030 0.000 0.753 371 L CB -0.297 41.751 42.059 -0.019 0.000 0.910 371 L HN 0.398 nan 8.230 nan 0.000 0.439 372 R N -0.200 120.316 120.500 0.026 0.000 2.073 372 R HA -0.223 4.115 4.340 -0.003 0.000 0.234 372 R C 2.215 178.600 176.300 0.141 0.000 1.134 372 R CA 1.495 57.633 56.100 0.063 0.000 0.952 372 R CB -0.516 29.838 30.300 0.091 0.000 0.850 372 R HN 0.165 nan 8.270 nan 0.000 0.433 373 L N 1.567 122.896 121.223 0.178 0.000 2.103 373 L HA -0.242 4.097 4.340 -0.003 0.000 0.215 373 L C 2.494 179.506 176.870 0.236 0.000 1.080 373 L CA 2.070 57.065 54.840 0.257 0.000 0.764 373 L CB -0.955 41.154 42.059 0.083 0.000 0.890 373 L HN 0.370 nan 8.230 nan 0.000 0.435 374 R N -1.363 119.160 120.500 0.038 0.000 2.066 374 R HA -0.090 4.248 4.340 -0.003 0.000 0.224 374 R C 2.204 178.477 176.300 -0.045 0.000 1.122 374 R CA 0.779 56.813 56.100 -0.111 0.000 0.974 374 R CB -0.036 30.073 30.300 -0.318 0.000 0.871 374 R HN 0.232 nan 8.270 nan 0.000 0.435 375 E N 0.914 121.087 120.200 -0.045 0.000 2.016 375 E HA -0.202 4.146 4.350 -0.003 0.000 0.190 375 E C 1.739 178.286 176.600 -0.088 0.000 0.985 375 E CA 1.414 57.783 56.400 -0.051 0.000 0.802 375 E CB -0.068 29.598 29.700 -0.056 0.000 0.762 375 E HN 0.253 nan 8.360 nan 0.000 0.448 376 E N -0.799 119.309 120.200 -0.154 0.000 2.070 376 E HA -0.172 4.176 4.350 -0.003 0.000 0.197 376 E C 1.401 177.636 176.600 -0.609 0.000 1.004 376 E CA 1.840 57.956 56.400 -0.474 0.000 0.805 376 E CB -0.147 29.115 29.700 -0.731 0.000 0.744 376 E HN 0.233 nan 8.360 nan 0.000 0.451 377 F N -2.174 117.790 119.950 0.024 0.000 2.746 377 F HA 0.374 4.899 4.527 -0.002 0.000 0.320 377 F C 1.149 177.002 175.800 0.089 0.000 1.097 377 F CA 0.096 58.124 58.000 0.046 0.000 1.195 377 F CB 1.061 40.086 39.000 0.042 0.000 1.056 377 F HN 0.100 nan 8.300 nan 0.000 0.562 378 G N 1.811 110.767 108.800 0.260 0.000 2.323 378 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.292 378 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.292 378 G C -0.386 174.807 174.900 0.488 0.000 1.040 378 G CA 0.199 45.525 45.100 0.376 0.000 0.942 378 G HN 0.206 nan 8.290 nan 0.000 0.506 379 V N 1.307 121.448 119.914 0.378 0.000 2.313 379 V HA 0.451 4.569 4.120 -0.003 0.000 0.278 379 V C -0.371 175.907 176.094 0.306 0.000 1.017 379 V CA -1.086 61.407 62.300 0.323 0.000 0.823 379 V CB 0.743 32.661 31.823 0.158 0.000 1.010 379 V HN 0.281 nan 8.190 nan 0.000 0.443 380 Y N 3.647 124.001 120.300 0.089 0.000 2.350 380 Y HA 0.724 5.273 4.550 -0.003 0.000 0.340 380 Y C 0.536 176.426 175.900 -0.016 0.000 1.006 380 Y CA -0.601 57.529 58.100 0.050 0.000 1.166 380 Y CB 1.448 39.942 38.460 0.058 0.000 1.168 380 Y HN 0.678 nan 8.280 nan 0.000 0.502 381 A N 2.385 125.247 122.820 0.071 0.000 2.527 381 A HA 0.774 5.092 4.320 -0.003 0.000 0.293 381 A C -1.176 176.415 177.584 0.011 0.000 1.117 381 A CA -0.822 51.234 52.037 0.032 0.000 0.723 381 A CB 0.882 19.889 19.000 0.011 0.000 1.313 381 A HN 0.432 nan 8.150 nan 0.000 0.411 382 V N 1.347 121.263 119.914 0.003 0.000 2.924 382 V HA 0.326 4.444 4.120 -0.003 0.000 0.305 382 V C 1.905 177.986 176.094 -0.021 0.000 1.073 382 V CA 0.801 63.092 62.300 -0.016 0.000 1.098 382 V CB 1.167 32.965 31.823 -0.042 0.000 1.000 382 V HN 1.345 nan 8.190 nan 0.000 0.484 383 A N 3.508 126.314 122.820 -0.024 0.000 1.903 383 A HA -0.208 4.111 4.320 -0.003 0.000 0.219 383 A C 2.343 179.912 177.584 -0.025 0.000 1.191 383 A CA 2.581 54.604 52.037 -0.023 0.000 0.638 383 A CB -0.965 18.024 19.000 -0.018 0.000 0.823 383 A HN 1.258 nan 8.150 nan 0.000 0.451 384 S N -1.310 114.383 115.700 -0.012 0.000 2.537 384 S HA 0.260 4.728 4.470 -0.003 0.000 0.240 384 S C 1.424 175.929 174.600 -0.159 0.000 0.981 384 S CA 1.319 59.514 58.200 -0.010 0.000 0.948 384 S CB -0.812 62.467 63.200 0.131 0.000 0.759 384 S HN 2.195 nan 8.310 nan 0.000 0.531 385 G N 0.817 109.550 108.800 -0.112 0.000 2.132 385 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.228 385 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.228 385 G C -0.052 174.779 174.900 -0.114 0.000 1.000 385 G CA -0.006 45.004 45.100 -0.150 0.000 0.693 385 G HN 0.669 nan 8.290 nan 0.000 0.515 386 R N 0.399 120.905 120.500 0.011 0.000 2.216 386 R HA 0.511 4.849 4.340 -0.003 0.000 0.332 386 R C -0.050 176.305 176.300 0.091 0.000 1.056 386 R CA -0.233 55.948 56.100 0.134 0.000 0.901 386 R CB 0.695 31.047 30.300 0.087 0.000 1.039 386 R HN 0.084 nan 8.270 nan 0.000 0.456 387 V N 3.726 123.720 119.914 0.133 0.000 2.732 387 V HA 0.172 4.290 4.120 -0.003 0.000 0.310 387 V C 0.035 176.224 176.094 0.157 0.000 1.053 387 V CA -0.921 61.425 62.300 0.075 0.000 0.957 387 V CB 1.848 33.653 31.823 -0.030 0.000 1.018 387 V HN 0.679 nan 8.190 nan 0.000 0.452 388 N N 2.438 121.181 118.700 0.072 0.000 2.801 388 N HA 0.190 4.928 4.740 -0.003 0.000 0.235 388 N C 0.705 176.119 175.510 -0.160 0.000 1.069 388 N CA -0.144 52.920 53.050 0.024 0.000 0.946 388 N CB 0.971 39.475 38.487 0.028 0.000 1.212 388 N HN 0.372 nan 8.380 nan 0.000 0.509 389 V N 2.078 121.875 119.914 -0.196 0.000 2.428 389 V HA -0.307 3.811 4.120 -0.003 0.000 0.255 389 V C 2.088 178.050 176.094 -0.220 0.000 1.080 389 V CA 2.304 64.460 62.300 -0.239 0.000 1.083 389 V CB -0.949 30.767 31.823 -0.178 0.000 0.665 389 V HN 0.731 nan 8.190 nan 0.000 0.461 390 A N -0.098 122.584 122.820 -0.230 0.000 2.235 390 A HA 0.204 4.522 4.320 -0.003 0.000 0.208 390 A C 2.084 179.484 177.584 -0.306 0.000 1.172 390 A CA 1.100 52.983 52.037 -0.256 0.000 0.786 390 A CB -0.477 18.397 19.000 -0.211 0.000 0.804 390 A HN 0.562 nan 8.150 nan 0.000 0.479 391 G N -1.276 107.377 108.800 -0.245 0.000 3.126 391 G HA2 0.352 4.310 3.960 -0.003 0.000 0.224 391 G HA3 0.352 4.310 3.960 -0.003 0.000 0.224 391 G C 0.455 175.238 174.900 -0.195 0.000 1.142 391 G CA -0.356 44.610 45.100 -0.223 0.000 0.759 391 G HN 0.419 nan 8.290 nan 0.000 0.550 392 M N 1.406 120.884 119.600 -0.203 0.000 2.185 392 M HA 0.354 4.833 4.480 -0.003 0.000 0.357 392 M C -0.287 175.935 176.300 -0.130 0.000 1.260 392 M CA 0.458 55.654 55.300 -0.173 0.000 1.124 392 M CB 1.546 34.011 32.600 -0.225 0.000 1.600 392 M HN -0.137 nan 8.290 nan 0.000 0.467 393 T N 3.676 118.175 114.554 -0.091 0.000 2.893 393 T HA 0.387 4.735 4.350 -0.003 0.000 0.293 393 T C -1.908 172.771 174.700 -0.035 0.000 1.027 393 T CA -1.484 60.579 62.100 -0.063 0.000 0.988 393 T CB 1.759 70.592 68.868 -0.059 0.000 1.043 393 T HN 0.362 nan 8.240 nan 0.000 0.461 394 P HA -0.060 nan 4.420 nan 0.000 0.220 394 P C 0.637 177.933 177.300 -0.006 0.000 1.144 394 P CA 1.032 64.127 63.100 -0.009 0.000 0.800 394 P CB 0.343 32.040 31.700 -0.005 0.000 0.772 395 D N -0.878 119.517 120.400 -0.009 0.000 2.271 395 D HA -0.061 4.578 4.640 -0.003 0.000 0.206 395 D C 1.370 177.669 176.300 -0.002 0.000 0.967 395 D CA 0.784 54.782 54.000 -0.004 0.000 0.867 395 D CB -0.356 40.442 40.800 -0.004 0.000 0.960 395 D HN 0.278 nan 8.370 nan 0.000 0.509 396 N N -0.468 118.227 118.700 -0.009 0.000 2.205 396 N HA 0.006 4.744 4.740 -0.003 0.000 0.201 396 N C 1.416 176.923 175.510 -0.004 0.000 1.128 396 N CA 0.040 53.087 53.050 -0.004 0.000 0.867 396 N CB -0.265 38.216 38.487 -0.010 0.000 0.996 396 N HN -0.013 nan 8.380 nan 0.000 0.503 397 M N 0.910 120.508 119.600 -0.003 0.000 2.080 397 M HA 0.058 4.537 4.480 -0.003 0.000 0.260 397 M C 1.906 178.216 176.300 0.016 0.000 1.068 397 M CA 1.699 57.007 55.300 0.013 0.000 1.109 397 M CB -0.341 32.271 32.600 0.020 0.000 1.342 397 M HN 0.288 nan 8.290 nan 0.000 0.405 398 A N 0.240 123.063 122.820 0.005 0.000 1.873 398 A HA -0.043 4.275 4.320 -0.003 0.000 0.215 398 A C -0.323 177.256 177.584 -0.008 0.000 1.186 398 A CA 1.494 53.529 52.037 -0.003 0.000 0.616 398 A CB -2.233 16.766 19.000 -0.003 0.000 0.823 398 A HN 0.461 nan 8.150 nan 0.000 0.442 399 P HA -0.128 nan 4.420 nan 0.000 0.217 399 P C 1.840 179.129 177.300 -0.019 0.000 1.150 399 P CA 0.832 63.934 63.100 0.003 0.000 0.832 399 P CB -0.215 31.501 31.700 0.027 0.000 0.787 400 L N -0.840 120.377 121.223 -0.010 0.000 2.056 400 L HA -0.141 4.198 4.340 -0.003 0.000 0.207 400 L C 1.892 178.739 176.870 -0.038 0.000 1.078 400 L CA 1.945 56.774 54.840 -0.018 0.000 0.749 400 L CB -1.014 41.044 42.059 -0.002 0.000 0.901 400 L HN -0.030 nan 8.230 nan 0.000 0.433 401 C N 0.660 119.948 119.300 -0.020 0.000 2.432 401 C HA -0.089 4.370 4.460 -0.003 0.000 0.282 401 C C 2.468 177.389 174.990 -0.115 0.000 1.388 401 C CA 0.807 59.788 59.018 -0.062 0.000 1.777 401 C CB -0.832 26.868 27.740 -0.067 0.000 1.882 401 C HN 0.605 nan 8.230 nan 0.000 0.520 402 E N 0.978 121.113 120.200 -0.109 0.000 2.072 402 E HA -0.087 4.262 4.350 -0.003 0.000 0.190 402 E C 2.395 178.832 176.600 -0.271 0.000 0.982 402 E CA 1.185 57.506 56.400 -0.132 0.000 0.803 402 E CB -0.258 29.401 29.700 -0.067 0.000 0.755 402 E HN 0.619 nan 8.360 nan 0.000 0.453 403 A N 1.346 123.925 122.820 -0.402 0.000 1.859 403 A HA -0.247 4.072 4.320 -0.003 0.000 0.217 403 A C 2.228 179.470 177.584 -0.570 0.000 1.198 403 A CA 1.568 53.089 52.037 -0.860 0.000 0.629 403 A CB -0.866 17.760 19.000 -0.623 0.000 0.830 403 A HN 0.159 nan 8.150 nan 0.000 0.446 404 I N -0.303 120.092 120.570 -0.291 0.000 2.118 404 I HA -0.213 3.955 4.170 -0.003 0.000 0.241 404 I C 1.307 177.337 176.117 -0.144 0.000 1.070 404 I CA 0.757 61.951 61.300 -0.177 0.000 1.327 404 I CB -0.573 37.352 38.000 -0.125 0.000 1.034 404 I HN 0.146 nan 8.210 nan 0.000 0.405 408 V N -0.422 119.498 119.914 0.010 0.000 3.590 408 V HA 0.421 4.539 4.120 -0.003 0.000 0.265 408 V C 1.002 177.132 176.094 0.059 0.000 1.239 408 V CA 0.543 62.889 62.300 0.077 0.000 1.117 408 V CB -0.972 30.905 31.823 0.091 0.000 0.818 408 V HN 0.874 nan 8.190 nan 0.000 0.451 409 L N 0.000 121.251 121.223 0.046 0.000 2.949 409 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 409 L CA 0.000 54.880 54.840 0.067 0.000 0.813 409 L CB 0.000 42.127 42.059 0.114 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502