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 1asl_1_A DATA FIRST_RESID 5 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGVYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKNYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGTGALRV AADFLAKNTS VKXXRXXXVW VSNPSWPNHK 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 0.000 176.040 176.300 -0.434 0.000 1.140 5 M CA 0.000 55.054 55.300 -0.411 0.000 0.988 5 M CB 0.000 32.244 32.600 -0.594 0.000 1.302 6 F N 0.942 120.892 119.950 0.000 0.000 2.721 6 F HA 0.356 4.882 4.527 -0.001 0.000 0.301 6 F C 1.495 177.295 175.800 -0.000 0.000 1.096 6 F CA 0.360 58.361 58.000 0.000 0.000 1.308 6 F CB -0.150 38.850 39.000 0.001 0.000 1.086 6 F HN 0.095 nan 8.300 nan 0.000 0.587 7 E N 0.849 121.114 120.200 0.108 0.000 2.147 7 E HA -0.281 4.068 4.350 -0.001 0.000 0.199 7 E C 1.480 178.115 176.600 0.057 0.000 1.005 7 E CA 1.935 58.376 56.400 0.067 0.000 0.810 7 E CB -0.613 29.101 29.700 0.023 0.000 0.736 7 E HN 0.683 nan 8.360 nan 0.000 0.460 8 N N 0.333 119.064 118.700 0.053 0.000 2.412 8 N HA 0.024 4.764 4.740 -0.001 0.000 0.184 8 N C 0.066 175.609 175.510 0.054 0.000 1.101 8 N CA -0.105 52.970 53.050 0.041 0.000 0.881 8 N CB 0.009 38.510 38.487 0.024 0.000 0.969 8 N HN 0.039 nan 8.380 nan 0.000 0.459 9 I N 2.218 122.840 120.570 0.087 0.000 2.618 9 I HA 0.018 4.188 4.170 -0.001 0.000 0.284 9 I C 0.422 176.567 176.117 0.046 0.000 1.146 9 I CA -0.356 60.992 61.300 0.080 0.000 1.425 9 I CB 0.240 38.311 38.000 0.118 0.000 1.383 9 I HN 0.164 nan 8.210 nan 0.000 0.562 10 T N 2.676 117.249 114.554 0.031 0.000 2.845 10 T HA 0.570 4.920 4.350 -0.001 0.000 0.288 10 T C 0.189 174.894 174.700 0.009 0.000 0.980 10 T CA -0.949 61.161 62.100 0.017 0.000 1.071 10 T CB 1.583 70.458 68.868 0.012 0.000 0.941 10 T HN 0.712 nan 8.240 nan 0.000 0.487 11 A N 2.672 125.495 122.820 0.006 0.000 2.491 11 A HA 0.583 4.902 4.320 -0.001 0.000 0.261 11 A C 0.973 178.555 177.584 -0.004 0.000 1.101 11 A CA -0.436 51.600 52.037 -0.001 0.000 0.772 11 A CB -0.863 18.138 19.000 0.000 0.000 1.043 11 A HN 1.409 nan 8.150 nan 0.000 0.501 12 A N 4.960 127.775 122.820 -0.009 0.000 2.462 12 A HA 0.538 4.857 4.320 -0.001 0.000 0.243 12 A C -1.240 176.338 177.584 -0.010 0.000 1.076 12 A CA -0.862 51.168 52.037 -0.012 0.000 0.773 12 A CB -0.476 18.514 19.000 -0.017 0.000 1.010 12 A HN 0.817 nan 8.150 nan 0.000 0.493 13 P HA 0.412 nan 4.420 nan 0.000 0.275 13 P C -0.212 177.083 177.300 -0.009 0.000 1.228 13 P CA -0.087 63.008 63.100 -0.009 0.000 0.786 13 P CB 0.911 32.604 31.700 -0.013 0.000 0.927 14 A N 2.087 124.907 122.820 -0.001 0.000 2.462 14 A HA 0.077 4.396 4.320 -0.001 0.000 0.243 14 A C 0.316 177.900 177.584 -0.000 0.000 1.076 14 A CA -0.247 51.792 52.037 0.004 0.000 0.773 14 A CB -0.483 18.527 19.000 0.017 0.000 1.010 14 A HN 0.669 nan 8.150 nan 0.000 0.493 15 D N 2.533 122.933 120.400 -0.001 0.000 2.487 15 D HA 0.142 4.782 4.640 -0.001 0.000 0.243 15 D C -0.926 175.379 176.300 0.008 0.000 1.154 15 D CA -0.747 53.248 54.000 -0.009 0.000 0.876 15 D CB 0.829 41.628 40.800 -0.002 0.000 1.161 15 D HN 0.273 nan 8.370 nan 0.000 0.478 16 P HA -0.190 nan 4.420 nan 0.000 0.216 16 P C 1.147 178.468 177.300 0.036 0.000 1.150 16 P CA 1.352 64.460 63.100 0.013 0.000 0.843 16 P CB 0.258 31.955 31.700 -0.006 0.000 0.787 17 I N -1.456 119.139 120.570 0.042 0.000 2.594 17 I HA -0.077 4.093 4.170 -0.001 0.000 0.237 17 I C 1.942 178.099 176.117 0.066 0.000 1.071 17 I CA 0.369 61.708 61.300 0.065 0.000 1.427 17 I CB -0.858 37.204 38.000 0.103 0.000 1.218 17 I HN -0.234 nan 8.210 nan 0.000 0.444 18 L N 1.417 122.678 121.223 0.063 0.000 2.721 18 L HA -0.048 4.292 4.340 -0.001 0.000 0.241 18 L C 1.744 178.643 176.870 0.048 0.000 1.168 18 L CA 1.158 56.030 54.840 0.053 0.000 0.866 18 L CB -1.098 40.991 42.059 0.049 0.000 0.996 18 L HN 0.301 nan 8.230 nan 0.000 0.451 19 G N -2.758 106.076 108.800 0.057 0.000 3.228 19 G HA2 0.110 4.070 3.960 -0.001 0.000 0.245 19 G HA3 0.110 4.070 3.960 -0.001 0.000 0.245 19 G C 1.357 176.315 174.900 0.097 0.000 1.051 19 G CA -0.226 44.911 45.100 0.061 0.000 0.809 19 G HN 0.236 nan 8.290 nan 0.000 0.531 20 L N 0.575 121.867 121.223 0.116 0.000 2.131 20 L HA 0.086 4.426 4.340 -0.001 0.000 0.206 20 L C 3.210 180.186 176.870 0.177 0.000 1.087 20 L CA 1.051 56.010 54.840 0.198 0.000 0.767 20 L CB -0.140 42.034 42.059 0.192 0.000 0.917 20 L HN 0.276 nan 8.230 nan 0.000 0.441 21 A N -0.147 122.730 122.820 0.096 0.000 1.948 21 A HA -0.263 4.057 4.320 -0.001 0.000 0.220 21 A C 1.884 179.519 177.584 0.086 0.000 1.177 21 A CA 2.116 54.192 52.037 0.065 0.000 0.636 21 A CB -0.469 18.550 19.000 0.031 0.000 0.815 21 A HN 0.422 nan 8.150 nan 0.000 0.449 22 D N -0.356 120.091 120.400 0.079 0.000 2.162 22 D HA -0.024 4.616 4.640 -0.001 0.000 0.203 22 D C 2.004 178.352 176.300 0.079 0.000 0.967 22 D CA 0.572 54.609 54.000 0.062 0.000 0.840 22 D CB -0.169 40.660 40.800 0.048 0.000 0.972 22 D HN 0.380 nan 8.370 nan 0.000 0.482 23 L N 0.185 121.487 121.223 0.132 0.000 2.042 23 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 23 L C 2.431 179.396 176.870 0.159 0.000 1.076 23 L CA 1.079 56.036 54.840 0.196 0.000 0.749 23 L CB -0.393 41.861 42.059 0.325 0.000 0.893 23 L HN 0.003 nan 8.230 nan 0.000 0.432 24 F N 0.803 120.665 119.950 -0.147 0.000 2.163 24 F HA -0.150 4.376 4.527 -0.001 0.000 0.297 24 F C 2.728 178.384 175.800 -0.241 0.000 1.094 24 F CA 1.312 59.018 58.000 -0.490 0.000 1.290 24 F CB -0.170 38.477 39.000 -0.589 0.000 1.017 24 F HN -0.121 nan 8.300 nan 0.000 0.483 25 R N -0.015 120.455 120.500 -0.050 0.000 2.091 25 R HA -0.120 4.220 4.340 -0.001 0.000 0.238 25 R C 2.223 178.447 176.300 -0.127 0.000 1.136 25 R CA 1.309 57.358 56.100 -0.085 0.000 0.959 25 R CB -0.841 29.458 30.300 -0.002 0.000 0.856 25 R HN 0.333 nan 8.270 nan 0.000 0.437 26 A N 0.892 123.665 122.820 -0.080 0.000 2.206 26 A HA -0.061 4.258 4.320 -0.001 0.000 0.211 26 A C 0.292 177.822 177.584 -0.090 0.000 1.158 26 A CA 0.175 52.175 52.037 -0.061 0.000 0.761 26 A CB -0.091 18.899 19.000 -0.016 0.000 0.801 26 A HN 0.090 nan 8.150 nan 0.000 0.473 27 D N -0.281 120.017 120.400 -0.171 0.000 2.312 27 D HA 0.278 4.918 4.640 -0.001 0.000 0.252 27 D C 0.653 176.828 176.300 -0.208 0.000 1.150 27 D CA 0.042 53.937 54.000 -0.174 0.000 0.870 27 D CB 1.181 41.837 40.800 -0.241 0.000 1.153 27 D HN 0.210 nan 8.370 nan 0.000 0.457 28 E N 1.832 121.962 120.200 -0.117 0.000 2.400 28 E HA 0.052 4.401 4.350 -0.001 0.000 0.195 28 E C 0.085 176.634 176.600 -0.085 0.000 1.012 28 E CA 0.044 56.386 56.400 -0.098 0.000 0.875 28 E CB 0.275 29.940 29.700 -0.058 0.000 0.859 28 E HN 0.213 nan 8.360 nan 0.000 0.498 29 R N 1.383 121.840 120.500 -0.070 0.000 2.484 29 R HA 0.003 4.343 4.340 -0.001 0.000 0.293 29 R C -1.511 174.755 176.300 -0.056 0.000 1.023 29 R CA -0.764 55.314 56.100 -0.037 0.000 1.037 29 R CB 0.352 30.655 30.300 0.005 0.000 0.951 29 R HN 0.116 nan 8.270 nan 0.000 0.418 30 P HA -0.132 nan 4.420 nan 0.000 0.214 30 P C 0.643 177.943 177.300 -0.000 0.000 1.163 30 P CA 1.555 64.641 63.100 -0.024 0.000 0.883 30 P CB 0.138 31.832 31.700 -0.009 0.000 0.788 31 G N 0.673 109.489 108.800 0.027 0.000 3.210 31 G HA2 -0.018 3.942 3.960 -0.001 0.000 0.220 31 G HA3 -0.018 3.942 3.960 -0.001 0.000 0.220 31 G C 0.523 175.477 174.900 0.089 0.000 1.200 31 G CA -0.382 44.749 45.100 0.053 0.000 0.834 31 G HN 0.442 nan 8.290 nan 0.000 0.524 32 K N 0.207 120.654 120.400 0.078 0.000 2.436 32 K HA 0.336 4.656 4.320 -0.001 0.000 0.275 32 K C -0.551 176.223 176.600 0.290 0.000 0.999 32 K CA 0.079 56.458 56.287 0.154 0.000 0.980 32 K CB 0.953 33.429 32.500 -0.040 0.000 0.919 32 K HN 0.062 nan 8.250 nan 0.000 0.484 33 I N 1.263 122.072 120.570 0.397 0.000 2.846 33 I HA 0.219 4.389 4.170 -0.001 0.000 0.307 33 I C -0.817 175.440 176.117 0.233 0.000 1.053 33 I CA -1.266 60.203 61.300 0.281 0.000 1.050 33 I CB 2.117 40.207 38.000 0.150 0.000 1.239 33 I HN 0.740 nan 8.210 nan 0.000 0.439 34 N N 4.348 122.918 118.700 -0.217 0.000 2.577 34 N HA 0.367 5.107 4.740 -0.001 0.000 0.275 34 N C -0.813 174.513 175.510 -0.306 0.000 1.091 34 N CA -0.410 52.279 53.050 -0.601 0.000 0.843 34 N CB 0.880 38.308 38.487 -1.765 0.000 1.295 34 N HN 0.576 nan 8.380 nan 0.000 0.530 35 L N 1.974 123.134 121.223 -0.105 0.000 2.685 35 L HA 0.437 4.776 4.340 -0.001 0.000 0.233 35 L C 1.763 178.628 176.870 -0.007 0.000 1.173 35 L CA -0.301 54.500 54.840 -0.064 0.000 0.961 35 L CB -0.024 42.011 42.059 -0.040 0.000 1.217 35 L HN 0.571 nan 8.230 nan 0.000 0.478 36 G N 0.917 109.697 108.800 -0.034 0.000 2.609 36 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.167 36 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.167 36 G C 0.552 175.476 174.900 0.041 0.000 1.668 36 G CA -0.312 44.799 45.100 0.018 0.000 0.886 36 G HN 0.166 nan 8.290 nan 0.000 0.378 37 I N 1.292 121.870 120.570 0.014 0.000 3.058 37 I HA 0.210 4.380 4.170 -0.001 0.000 0.299 37 I C 1.253 177.432 176.117 0.104 0.000 1.238 37 I CA 0.654 61.983 61.300 0.049 0.000 1.423 37 I CB 0.670 38.667 38.000 -0.006 0.000 1.330 37 I HN 0.256 nan 8.210 nan 0.000 0.589 38 G N 7.190 116.125 108.800 0.224 0.000 3.636 38 G HA2 0.386 4.346 3.960 -0.001 0.000 0.260 38 G HA3 0.386 4.346 3.960 -0.001 0.000 0.260 38 G C -0.628 174.304 174.900 0.055 0.000 1.014 38 G CA -0.223 45.037 45.100 0.266 0.000 1.797 38 G HN 0.423 nan 8.290 nan 0.000 0.637 39 V N 1.994 121.867 119.914 -0.069 0.000 2.417 39 V HA 0.406 4.526 4.120 -0.001 0.000 0.291 39 V C -0.418 175.638 176.094 -0.063 0.000 1.024 39 V CA -1.316 60.853 62.300 -0.219 0.000 0.861 39 V CB 1.241 32.769 31.823 -0.493 0.000 0.985 39 V HN 0.550 nan 8.190 nan 0.000 0.436 40 Y N 6.403 126.720 120.300 0.027 0.000 2.578 40 Y HA 0.339 4.888 4.550 -0.001 0.000 0.339 40 Y C 0.223 176.138 175.900 0.025 0.000 1.231 40 Y CA 0.554 58.694 58.100 0.067 0.000 1.461 40 Y CB 0.580 39.165 38.460 0.208 0.000 1.323 40 Y HN 0.644 nan 8.280 nan 0.000 0.590 41 K N 2.981 122.808 120.400 -0.955 0.000 2.443 41 K HA 0.321 4.641 4.320 -0.001 0.000 0.251 41 K C -1.586 174.520 176.600 -0.823 0.000 0.972 41 K CA -0.760 55.146 56.287 -0.635 0.000 0.833 41 K CB 1.325 33.600 32.500 -0.375 0.000 1.317 41 K HN 0.731 nan 8.250 nan 0.000 0.441 42 D N -0.214 120.009 120.400 -0.295 0.000 2.392 42 D HA 0.121 4.760 4.640 -0.001 0.000 0.246 42 D C 0.658 176.902 176.300 -0.094 0.000 1.013 42 D CA -0.536 53.389 54.000 -0.125 0.000 0.993 42 D CB 0.640 41.476 40.800 0.061 0.000 1.219 42 D HN 0.538 nan 8.370 nan 0.000 0.538 43 E N -0.099 120.076 120.200 -0.041 0.000 2.197 43 E HA -0.375 3.974 4.350 -0.001 0.000 0.205 43 E C 1.535 178.115 176.600 -0.033 0.000 1.029 43 E CA 2.459 58.839 56.400 -0.032 0.000 0.828 43 E CB -1.302 28.393 29.700 -0.008 0.000 0.737 43 E HN 0.711 nan 8.360 nan 0.000 0.464 44 T N -2.462 112.076 114.554 -0.026 0.000 3.054 44 T HA 0.289 4.639 4.350 -0.001 0.000 0.259 44 T C 1.320 176.001 174.700 -0.032 0.000 1.092 44 T CA 0.931 63.019 62.100 -0.020 0.000 1.121 44 T CB 0.044 68.908 68.868 -0.006 0.000 0.912 44 T HN 0.523 nan 8.240 nan 0.000 0.489 45 G N 1.725 110.491 108.800 -0.056 0.000 2.520 45 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.264 45 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.264 45 G C -0.458 174.408 174.900 -0.057 0.000 1.140 45 G CA -0.211 44.842 45.100 -0.077 0.000 1.012 45 G HN 0.739 nan 8.290 nan 0.000 0.511 46 K N -0.517 119.857 120.400 -0.044 0.000 2.482 46 K HA 0.691 5.010 4.320 -0.001 0.000 0.257 46 K C -0.586 176.023 176.600 0.014 0.000 0.969 46 K CA -0.943 55.338 56.287 -0.010 0.000 0.842 46 K CB 1.998 34.508 32.500 0.016 0.000 1.359 46 K HN 0.030 nan 8.250 nan 0.000 0.441 47 T N 3.711 118.286 114.554 0.036 0.000 3.400 47 T HA 0.199 4.549 4.350 -0.001 0.000 0.362 47 T C -2.033 172.749 174.700 0.137 0.000 1.823 47 T CA -1.193 60.968 62.100 0.102 0.000 1.374 47 T CB -0.043 68.845 68.868 0.033 0.000 1.130 47 T HN 0.394 nan 8.240 nan 0.000 0.744 48 P HA 0.158 nan 4.420 nan 0.000 0.270 48 P C -0.411 176.974 177.300 0.141 0.000 1.223 48 P CA -0.335 62.838 63.100 0.122 0.000 0.785 48 P CB 0.824 32.591 31.700 0.112 0.000 0.923 49 V N 3.282 123.262 119.914 0.110 0.000 2.356 49 V HA 0.007 4.127 4.120 -0.001 0.000 0.258 49 V C 1.026 177.176 176.094 0.093 0.000 1.065 49 V CA -0.626 61.740 62.300 0.110 0.000 0.935 49 V CB -0.278 31.600 31.823 0.092 0.000 1.061 49 V HN 0.411 nan 8.190 nan 0.000 0.484 50 L N 5.010 126.291 121.223 0.096 0.000 2.621 50 L HA -0.131 4.209 4.340 -0.001 0.000 0.313 50 L C 1.863 178.769 176.870 0.059 0.000 1.277 50 L CA 1.292 56.173 54.840 0.068 0.000 0.857 50 L CB -0.118 41.986 42.059 0.074 0.000 1.093 50 L HN 0.755 nan 8.230 nan 0.000 0.527 51 T N 0.259 114.836 114.554 0.038 0.000 2.668 51 T HA -0.159 4.190 4.350 -0.001 0.000 0.262 51 T C 1.821 176.544 174.700 0.038 0.000 1.045 51 T CA 1.695 63.815 62.100 0.033 0.000 1.152 51 T CB -0.203 68.675 68.868 0.017 0.000 0.864 51 T HN 0.880 nan 8.240 nan 0.000 0.419 52 S N 1.486 117.208 115.700 0.038 0.000 2.423 52 S HA -0.134 4.336 4.470 -0.001 0.000 0.238 52 S C 2.101 176.727 174.600 0.044 0.000 1.028 52 S CA 1.147 59.372 58.200 0.042 0.000 1.000 52 S CB -1.074 62.166 63.200 0.067 0.000 0.797 52 S HN 0.292 nan 8.310 nan 0.000 0.487 53 V N 2.059 122.010 119.914 0.062 0.000 2.270 53 V HA -0.109 4.011 4.120 -0.001 0.000 0.245 53 V C 2.827 178.958 176.094 0.062 0.000 1.043 53 V CA 1.708 64.050 62.300 0.069 0.000 1.014 53 V CB -0.570 31.313 31.823 0.100 0.000 0.645 53 V HN 0.373 nan 8.190 nan 0.000 0.447 54 K N 0.531 120.970 120.400 0.064 0.000 2.063 54 K HA -0.171 4.149 4.320 -0.001 0.000 0.208 54 K C 2.111 178.746 176.600 0.057 0.000 1.048 54 K CA 1.430 57.754 56.287 0.063 0.000 0.928 54 K CB -0.411 32.121 32.500 0.054 0.000 0.713 54 K HN 0.465 nan 8.250 nan 0.000 0.442 55 K N 0.199 120.627 120.400 0.048 0.000 2.097 55 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 55 K C 2.112 178.748 176.600 0.060 0.000 1.049 55 K CA 1.271 57.588 56.287 0.049 0.000 0.933 55 K CB -0.077 32.445 32.500 0.036 0.000 0.717 55 K HN 0.105 nan 8.250 nan 0.000 0.442 56 A N 1.613 124.455 122.820 0.036 0.000 1.970 56 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 56 A C 1.791 179.406 177.584 0.051 0.000 1.170 56 A CA 0.857 52.901 52.037 0.011 0.000 0.645 56 A CB -0.137 18.833 19.000 -0.049 0.000 0.816 56 A HN 0.248 nan 8.150 nan 0.000 0.447 57 E N -0.446 119.786 120.200 0.054 0.000 2.204 57 E HA -0.246 4.104 4.350 -0.001 0.000 0.194 57 E C 2.072 178.733 176.600 0.102 0.000 0.989 57 E CA 1.264 57.714 56.400 0.083 0.000 0.824 57 E CB -0.135 29.650 29.700 0.142 0.000 0.756 57 E HN 0.800 nan 8.360 nan 0.000 0.477 58 Q N 0.143 120.001 119.800 0.096 0.000 2.083 58 Q HA -0.193 4.147 4.340 -0.001 0.000 0.198 58 Q C 1.977 178.035 176.000 0.096 0.000 0.969 58 Q CA 1.119 56.971 55.803 0.081 0.000 0.838 58 Q CB -0.176 28.601 28.738 0.065 0.000 0.900 58 Q HN 0.320 nan 8.270 nan 0.000 0.436 59 Y N 0.782 121.077 120.300 -0.009 0.000 2.081 59 Y HA -0.299 4.250 4.550 -0.000 0.000 0.280 59 Y C 1.683 177.570 175.900 -0.021 0.000 1.163 59 Y CA 2.021 60.111 58.100 -0.016 0.000 1.135 59 Y CB -0.362 38.082 38.460 -0.025 0.000 0.970 59 Y HN 0.115 nan 8.280 nan 0.000 0.498 60 L N -0.253 121.134 121.223 0.274 0.000 2.013 60 L HA -0.293 4.047 4.340 -0.001 0.000 0.212 60 L C 2.670 179.552 176.870 0.020 0.000 1.073 60 L CA 1.598 56.522 54.840 0.139 0.000 0.753 60 L CB -0.842 41.255 42.059 0.062 0.000 0.890 60 L HN 0.364 nan 8.230 nan 0.000 0.432 61 L N -0.445 120.798 121.223 0.034 0.000 2.081 61 L HA -0.283 4.057 4.340 -0.001 0.000 0.212 61 L C 2.512 179.358 176.870 -0.040 0.000 1.080 61 L CA 1.501 56.349 54.840 0.013 0.000 0.754 61 L CB -0.036 42.038 42.059 0.026 0.000 0.893 61 L HN 0.331 nan 8.230 nan 0.000 0.433 62 E N -0.281 119.865 120.200 -0.089 0.000 2.014 62 E HA -0.139 4.210 4.350 -0.001 0.000 0.190 62 E C 1.745 178.235 176.600 -0.182 0.000 0.980 62 E CA 1.276 57.595 56.400 -0.135 0.000 0.807 62 E CB 0.090 29.682 29.700 -0.180 0.000 0.770 62 E HN 0.483 nan 8.360 nan 0.000 0.451 63 N N 1.181 119.688 118.700 -0.321 0.000 2.515 63 N HA -0.079 4.661 4.740 -0.001 0.000 0.185 63 N C 0.593 176.009 175.510 -0.155 0.000 1.109 63 N CA 0.327 53.180 53.050 -0.327 0.000 0.903 63 N CB 0.120 38.181 38.487 -0.711 0.000 0.969 63 N HN 0.395 nan 8.380 nan 0.000 0.450 67 T N -0.005 114.538 114.554 -0.018 0.000 2.853 67 T HA 0.623 4.973 4.350 -0.001 0.000 0.311 67 T C -1.151 173.534 174.700 -0.025 0.000 1.307 67 T CA -0.438 61.648 62.100 -0.023 0.000 1.019 67 T CB 2.069 70.925 68.868 -0.021 0.000 1.264 67 T HN -0.054 nan 8.240 nan 0.000 0.497 68 K N 1.547 121.921 120.400 -0.043 0.000 2.358 68 K HA 0.365 4.685 4.320 -0.001 0.000 0.197 68 K C 0.680 177.220 176.600 -0.100 0.000 1.025 68 K CA -0.283 55.967 56.287 -0.061 0.000 1.104 68 K CB -0.194 32.263 32.500 -0.072 0.000 0.855 68 K HN 0.478 nan 8.250 nan 0.000 0.531 69 N N 0.815 119.463 118.700 -0.086 0.000 2.237 69 N HA -0.183 4.557 4.740 -0.001 0.000 0.245 69 N C -0.752 174.745 175.510 -0.022 0.000 1.239 69 N CA 0.509 53.507 53.050 -0.086 0.000 0.842 69 N CB 0.192 38.672 38.487 -0.013 0.000 1.089 69 N HN -0.022 nan 8.380 nan 0.000 0.454 70 Y N 1.945 122.249 120.300 0.007 0.000 2.810 70 Y HA -0.033 4.517 4.550 -0.000 0.000 0.332 70 Y C 1.183 177.088 175.900 0.009 0.000 1.243 70 Y CA 0.260 58.366 58.100 0.010 0.000 1.537 70 Y CB 0.147 38.616 38.460 0.015 0.000 1.265 70 Y HN 0.283 nan 8.280 nan 0.000 0.572 71 L N 2.188 123.529 121.223 0.197 0.000 2.482 71 L HA 0.358 4.698 4.340 -0.001 0.000 0.242 71 L C 1.224 178.153 176.870 0.098 0.000 1.210 71 L CA -0.301 54.600 54.840 0.103 0.000 0.819 71 L CB 0.141 42.234 42.059 0.056 0.000 1.203 71 L HN 0.796 nan 8.230 nan 0.000 0.495 72 G N -0.587 108.253 108.800 0.068 0.000 2.528 72 G HA2 0.349 4.309 3.960 -0.001 0.000 0.289 72 G HA3 0.349 4.309 3.960 -0.001 0.000 0.289 72 G C 0.750 175.683 174.900 0.054 0.000 1.192 72 G CA -0.544 44.589 45.100 0.054 0.000 0.921 72 G HN 0.533 nan 8.290 nan 0.000 0.512 73 I N 0.629 121.217 120.570 0.030 0.000 2.143 73 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 73 I C 2.266 178.431 176.117 0.080 0.000 1.068 73 I CA 2.017 63.330 61.300 0.022 0.000 1.326 73 I CB -0.029 37.946 38.000 -0.041 0.000 1.028 73 I HN 0.611 nan 8.210 nan 0.000 0.412 74 D N -0.264 120.207 120.400 0.118 0.000 2.349 74 D HA 0.186 4.825 4.640 -0.001 0.000 0.224 74 D C 1.258 177.648 176.300 0.149 0.000 1.029 74 D CA 0.845 54.966 54.000 0.201 0.000 0.879 74 D CB -0.528 40.488 40.800 0.359 0.000 0.906 74 D HN 0.414 nan 8.370 nan 0.000 0.528 75 G N 1.001 109.853 108.800 0.087 0.000 2.512 75 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.254 75 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.254 75 G C -0.405 174.506 174.900 0.018 0.000 1.199 75 G CA -0.173 44.936 45.100 0.016 0.000 0.941 75 G HN 0.328 nan 8.290 nan 0.000 0.569 76 I N 2.936 123.485 120.570 -0.035 0.000 2.325 76 I HA 0.251 4.420 4.170 -0.001 0.000 0.291 76 I C -1.141 175.037 176.117 0.102 0.000 1.019 76 I CA -1.821 59.486 61.300 0.012 0.000 1.302 76 I CB 1.856 39.833 38.000 -0.039 0.000 1.401 76 I HN 0.248 nan 8.210 nan 0.000 0.485 77 P HA -0.201 nan 4.420 nan 0.000 0.216 77 P C 1.032 178.376 177.300 0.074 0.000 1.157 77 P CA 1.477 64.622 63.100 0.074 0.000 0.880 77 P CB 0.262 31.990 31.700 0.046 0.000 0.791 78 E N -1.614 118.622 120.200 0.060 0.000 2.106 78 E HA -0.149 4.201 4.350 -0.001 0.000 0.192 78 E C 1.773 178.403 176.600 0.051 0.000 0.984 78 E CA 0.735 57.153 56.400 0.031 0.000 0.806 78 E CB -1.120 28.583 29.700 0.005 0.000 0.750 78 E HN 0.236 nan 8.360 nan 0.000 0.458 79 F N 1.227 121.125 119.950 -0.087 0.000 2.069 79 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 79 F C 2.193 177.960 175.800 -0.056 0.000 1.113 79 F CA 2.078 60.009 58.000 -0.114 0.000 1.214 79 F CB -0.788 38.145 39.000 -0.110 0.000 0.978 79 F HN 0.059 nan 8.300 nan 0.000 0.474 80 G N 0.542 109.472 108.800 0.216 0.000 2.514 80 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.217 80 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.217 80 G C 1.741 176.618 174.900 -0.038 0.000 1.198 80 G CA 1.167 46.315 45.100 0.079 0.000 0.780 80 G HN 0.412 nan 8.290 nan 0.000 0.565 81 R N -0.590 119.900 120.500 -0.018 0.000 2.105 81 R HA -0.081 4.259 4.340 -0.001 0.000 0.239 81 R C 2.635 178.899 176.300 -0.061 0.000 1.135 81 R CA 1.314 57.397 56.100 -0.028 0.000 0.967 81 R CB -0.894 29.397 30.300 -0.014 0.000 0.861 81 R HN 0.397 nan 8.270 nan 0.000 0.442 82 C N 0.051 119.287 119.300 -0.107 0.000 2.466 82 C HA -0.044 4.416 4.460 -0.001 0.000 0.278 82 C C 2.738 177.626 174.990 -0.170 0.000 1.288 82 C CA 1.008 59.941 59.018 -0.142 0.000 1.722 82 C CB -0.704 26.924 27.740 -0.186 0.000 2.017 82 C HN 0.541 nan 8.230 nan 0.000 0.488 83 T N 0.496 114.899 114.554 -0.252 0.000 2.720 83 T HA -0.240 4.110 4.350 -0.001 0.000 0.268 83 T C 1.753 176.331 174.700 -0.203 0.000 1.037 83 T CA 1.522 63.483 62.100 -0.232 0.000 1.144 83 T CB -0.319 68.350 68.868 -0.331 0.000 0.864 83 T HN 0.640 nan 8.240 nan 0.000 0.444 84 Q N 0.434 120.150 119.800 -0.139 0.000 2.170 84 Q HA -0.103 4.237 4.340 -0.001 0.000 0.203 84 Q C 2.315 178.283 176.000 -0.054 0.000 0.976 84 Q CA 1.183 56.937 55.803 -0.082 0.000 0.858 84 Q CB -0.063 28.739 28.738 0.107 0.000 0.907 84 Q HN 0.644 nan 8.270 nan 0.000 0.433 85 E N 0.199 120.378 120.200 -0.035 0.000 2.285 85 E HA -0.080 4.270 4.350 -0.001 0.000 0.194 85 E C 1.942 178.519 176.600 -0.038 0.000 0.997 85 E CA 0.300 56.698 56.400 -0.004 0.000 0.845 85 E CB 0.091 29.790 29.700 -0.001 0.000 0.782 85 E HN 0.340 nan 8.360 nan 0.000 0.491 86 L N 0.485 121.659 121.223 -0.082 0.000 2.056 86 L HA -0.174 4.166 4.340 -0.001 0.000 0.207 86 L C 2.051 178.853 176.870 -0.114 0.000 1.078 86 L CA 0.759 55.558 54.840 -0.069 0.000 0.749 86 L CB -0.043 41.981 42.059 -0.058 0.000 0.901 86 L HN 0.206 nan 8.230 nan 0.000 0.433 87 L N -1.636 119.431 121.223 -0.261 0.000 2.084 87 L HA -0.059 4.281 4.340 -0.001 0.000 0.202 87 L C 2.157 178.796 176.870 -0.385 0.000 1.074 87 L CA 1.733 56.325 54.840 -0.413 0.000 0.757 87 L CB -1.112 40.371 42.059 -0.958 0.000 0.918 87 L HN 0.048 nan 8.230 nan 0.000 0.444 88 F N -0.735 119.199 119.950 -0.027 0.000 2.220 88 F HA 0.510 5.036 4.527 -0.001 0.000 0.290 88 F C 1.314 177.097 175.800 -0.029 0.000 1.080 88 F CA 0.254 58.229 58.000 -0.042 0.000 1.318 88 F CB -0.857 38.116 39.000 -0.045 0.000 1.063 88 F HN 0.098 nan 8.300 nan 0.000 0.498 89 G N -0.507 108.380 108.800 0.146 0.000 2.345 89 G HA2 0.038 3.998 3.960 -0.001 0.000 0.310 89 G HA3 0.038 3.998 3.960 -0.001 0.000 0.310 89 G C 0.143 175.082 174.900 0.064 0.000 1.476 89 G CA -0.455 44.695 45.100 0.083 0.000 0.978 89 G HN -0.101 nan 8.290 nan 0.000 0.656 90 K N -0.147 120.276 120.400 0.039 0.000 1.991 90 K HA -0.030 4.289 4.320 -0.001 0.000 0.212 90 K C 1.527 178.144 176.600 0.029 0.000 1.049 90 K CA 1.990 58.294 56.287 0.028 0.000 0.932 90 K CB -0.559 31.952 32.500 0.018 0.000 0.717 90 K HN 1.055 nan 8.250 nan 0.000 0.441 91 G N 1.904 110.719 108.800 0.025 0.000 4.928 91 G HA2 0.209 4.168 3.960 -0.001 0.000 0.321 91 G HA3 0.209 4.168 3.960 -0.001 0.000 0.321 91 G C -0.664 174.246 174.900 0.017 0.000 1.455 91 G CA -0.390 44.721 45.100 0.018 0.000 1.081 91 G HN 0.275 nan 8.290 nan 0.000 0.569 92 S N -0.032 115.685 115.700 0.030 0.000 2.584 92 S HA 0.542 5.011 4.470 -0.001 0.000 0.273 92 S C 1.619 176.208 174.600 -0.019 0.000 1.311 92 S CA 0.064 58.274 58.200 0.017 0.000 1.034 92 S CB 2.092 65.327 63.200 0.058 0.000 0.939 92 S HN 0.657 nan 8.310 nan 0.000 0.513 93 A N 1.771 124.567 122.820 -0.041 0.000 2.024 93 A HA -0.038 4.282 4.320 -0.001 0.000 0.220 93 A C 1.863 179.392 177.584 -0.091 0.000 1.164 93 A CA 1.136 53.140 52.037 -0.055 0.000 0.643 93 A CB -0.880 18.089 19.000 -0.050 0.000 0.806 93 A HN 0.746 nan 8.150 nan 0.000 0.451 94 L N -0.377 120.748 121.223 -0.163 0.000 2.083 94 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 94 L C 2.337 179.125 176.870 -0.137 0.000 1.083 94 L CA 1.383 56.081 54.840 -0.237 0.000 0.752 94 L CB -0.503 41.213 42.059 -0.571 0.000 0.899 94 L HN 0.411 nan 8.230 nan 0.000 0.433 95 I N -0.495 120.032 120.570 -0.072 0.000 2.162 95 I HA -0.228 3.941 4.170 -0.001 0.000 0.238 95 I C 1.800 177.904 176.117 -0.021 0.000 1.076 95 I CA 1.014 62.306 61.300 -0.013 0.000 1.353 95 I CB -0.440 37.581 38.000 0.034 0.000 1.063 95 I HN 0.291 nan 8.210 nan 0.000 0.408 96 N N 0.712 119.399 118.700 -0.020 0.000 2.443 96 N HA -0.157 4.582 4.740 -0.001 0.000 0.184 96 N C 1.072 176.569 175.510 -0.022 0.000 1.037 96 N CA 1.046 54.086 53.050 -0.017 0.000 0.896 96 N CB -0.380 38.099 38.487 -0.014 0.000 0.959 96 N HN 0.356 nan 8.380 nan 0.000 0.442 97 D N 0.170 120.550 120.400 -0.034 0.000 2.367 97 D HA 0.079 4.719 4.640 -0.001 0.000 0.207 97 D C 0.244 176.524 176.300 -0.032 0.000 1.034 97 D CA 0.155 54.135 54.000 -0.033 0.000 0.861 97 D CB 0.337 41.111 40.800 -0.042 0.000 0.943 97 D HN 0.063 nan 8.370 nan 0.000 0.515 98 K N -0.174 120.203 120.400 -0.038 0.000 3.291 98 K HA -0.214 4.105 4.320 -0.001 0.000 0.290 98 K C 0.996 177.568 176.600 -0.047 0.000 1.235 98 K CA 0.229 56.493 56.287 -0.038 0.000 0.848 98 K CB -1.229 31.256 32.500 -0.025 0.000 1.295 98 K HN 0.224 nan 8.250 nan 0.000 0.497 99 R N 0.282 120.744 120.500 -0.063 0.000 2.189 99 R HA 0.035 4.374 4.340 -0.001 0.000 0.218 99 R C 1.137 177.393 176.300 -0.073 0.000 1.074 99 R CA 1.189 57.250 56.100 -0.065 0.000 0.991 99 R CB 0.156 30.404 30.300 -0.088 0.000 0.883 99 R HN 0.316 nan 8.270 nan 0.000 0.457 100 A N 0.942 123.710 122.820 -0.086 0.000 2.294 100 A HA 0.629 4.949 4.320 -0.001 0.000 0.330 100 A C -0.555 176.960 177.584 -0.115 0.000 1.133 100 A CA -0.626 51.374 52.037 -0.063 0.000 0.836 100 A CB 0.945 19.950 19.000 0.008 0.000 1.190 100 A HN 0.025 nan 8.150 nan 0.000 0.492 101 R N 0.845 121.231 120.500 -0.190 0.000 2.510 101 R HA 0.455 4.795 4.340 -0.001 0.000 0.287 101 R C -1.517 174.528 176.300 -0.425 0.000 1.084 101 R CA -0.324 55.485 56.100 -0.485 0.000 0.934 101 R CB 1.488 31.228 30.300 -0.933 0.000 1.201 101 R HN 0.742 nan 8.270 nan 0.000 0.431 102 T N 1.238 115.629 114.554 -0.271 0.000 2.824 102 T HA 0.713 5.062 4.350 -0.001 0.000 0.280 102 T C -0.370 174.418 174.700 0.146 0.000 0.995 102 T CA -0.582 61.508 62.100 -0.016 0.000 1.009 102 T CB 1.853 70.745 68.868 0.041 0.000 0.955 102 T HN 0.601 nan 8.240 nan 0.000 0.452 103 A N 2.723 125.711 122.820 0.280 0.000 2.343 103 A HA 0.594 4.914 4.320 -0.001 0.000 0.316 103 A C -0.233 177.517 177.584 0.276 0.000 1.104 103 A CA -0.756 51.484 52.037 0.339 0.000 0.768 103 A CB 1.172 20.392 19.000 0.366 0.000 1.213 103 A HN 0.717 nan 8.150 nan 0.000 0.456 104 Q N 1.261 121.192 119.800 0.218 0.000 2.304 104 Q HA 0.444 4.783 4.340 -0.001 0.000 0.260 104 Q C -0.201 175.848 176.000 0.081 0.000 0.965 104 Q CA 0.323 56.183 55.803 0.095 0.000 0.898 104 Q CB 0.740 29.352 28.738 -0.211 0.000 1.196 104 Q HN 0.880 nan 8.270 nan 0.000 0.402 105 T N 0.401 114.995 114.554 0.065 0.000 2.906 105 T HA 0.516 4.866 4.350 -0.001 0.000 0.295 105 T C -2.691 171.946 174.700 -0.106 0.000 1.075 105 T CA -2.161 59.959 62.100 0.032 0.000 1.005 105 T CB 1.768 70.724 68.868 0.147 0.000 1.136 105 T HN 0.353 nan 8.240 nan 0.000 0.498 106 P HA 0.354 nan 4.420 nan 0.000 0.244 106 P C 0.747 178.002 177.300 -0.075 0.000 1.723 106 P CA 1.033 64.001 63.100 -0.220 0.000 1.110 106 P CB -0.750 30.753 31.700 -0.328 0.000 1.972 107 G N 1.727 110.507 108.800 -0.032 0.000 2.707 107 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.686 107 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.686 107 G C 0.856 175.769 174.900 0.022 0.000 1.315 107 G CA -0.538 44.563 45.100 0.001 0.000 0.832 107 G HN 0.366 nan 8.290 nan 0.000 0.573 108 G N -1.474 107.327 108.800 0.001 0.000 2.572 108 G HA2 0.219 4.179 3.960 -0.001 0.000 0.216 108 G HA3 0.219 4.179 3.960 -0.001 0.000 0.216 108 G C 1.491 176.439 174.900 0.079 0.000 1.133 108 G CA 1.992 47.099 45.100 0.011 0.000 0.791 108 G HN 1.226 nan 8.290 nan 0.000 0.538 109 T N 0.292 114.910 114.554 0.107 0.000 3.148 109 T HA 0.205 4.555 4.350 -0.001 0.000 0.253 109 T C 2.060 176.838 174.700 0.130 0.000 1.134 109 T CA 0.774 62.989 62.100 0.192 0.000 1.051 109 T CB 0.392 69.404 68.868 0.241 0.000 0.959 109 T HN 0.312 nan 8.240 nan 0.000 0.525 110 G N 0.214 109.080 108.800 0.110 0.000 2.781 110 G HA2 0.368 4.327 3.960 -0.001 0.000 0.208 110 G HA3 0.368 4.327 3.960 -0.001 0.000 0.208 110 G C 1.528 176.522 174.900 0.158 0.000 1.099 110 G CA 0.473 45.649 45.100 0.127 0.000 0.776 110 G HN 0.453 nan 8.290 nan 0.000 0.532 111 A N 0.525 123.429 122.820 0.140 0.000 1.970 111 A HA 0.272 4.592 4.320 -0.001 0.000 0.216 111 A C 2.199 179.880 177.584 0.163 0.000 1.170 111 A CA 0.858 52.985 52.037 0.150 0.000 0.645 111 A CB -0.252 18.825 19.000 0.129 0.000 0.816 111 A HN 0.271 nan 8.150 nan 0.000 0.447 112 L N -0.173 121.148 121.223 0.164 0.000 1.988 112 L HA -0.074 4.266 4.340 -0.001 0.000 0.207 112 L C 2.504 179.468 176.870 0.156 0.000 1.071 112 L CA 2.292 57.241 54.840 0.182 0.000 0.744 112 L CB -0.808 41.341 42.059 0.150 0.000 0.893 112 L HN 0.464 nan 8.230 nan 0.000 0.433 113 R N -1.030 119.532 120.500 0.103 0.000 2.096 113 R HA -0.107 4.233 4.340 -0.001 0.000 0.235 113 R C 2.114 178.498 176.300 0.141 0.000 1.127 113 R CA 1.639 57.797 56.100 0.097 0.000 0.968 113 R CB -0.881 29.463 30.300 0.073 0.000 0.861 113 R HN 0.215 nan 8.270 nan 0.000 0.440 114 V N 0.751 120.755 119.914 0.150 0.000 2.407 114 V HA -0.211 3.908 4.120 -0.001 0.000 0.248 114 V C 2.266 178.461 176.094 0.169 0.000 1.055 114 V CA 1.886 64.267 62.300 0.135 0.000 1.049 114 V CB -0.691 31.209 31.823 0.127 0.000 0.662 114 V HN 0.579 nan 8.190 nan 0.000 0.455 115 A N -0.180 122.756 122.820 0.194 0.000 1.873 115 A HA -0.091 4.229 4.320 -0.001 0.000 0.215 115 A C 2.456 180.253 177.584 0.355 0.000 1.186 115 A CA 1.928 54.116 52.037 0.252 0.000 0.616 115 A CB -0.881 18.265 19.000 0.243 0.000 0.823 115 A HN 0.569 nan 8.150 nan 0.000 0.442 116 A N 0.042 123.060 122.820 0.330 0.000 1.917 116 A HA -0.238 4.082 4.320 -0.001 0.000 0.219 116 A C 1.714 179.437 177.584 0.231 0.000 1.182 116 A CA 2.164 54.397 52.037 0.327 0.000 0.633 116 A CB -0.675 18.547 19.000 0.370 0.000 0.819 116 A HN 0.453 nan 8.150 nan 0.000 0.448 117 D N -1.759 118.762 120.400 0.202 0.000 2.269 117 D HA -0.018 4.622 4.640 -0.001 0.000 0.208 117 D C 1.467 177.871 176.300 0.172 0.000 0.963 117 D CA 0.958 55.046 54.000 0.146 0.000 0.864 117 D CB -0.232 40.634 40.800 0.109 0.000 0.936 117 D HN 0.590 nan 8.370 nan 0.000 0.505 118 F N 0.715 120.701 119.950 0.061 0.000 2.179 118 F HA 0.048 4.575 4.527 -0.001 0.000 0.292 118 F C 1.836 177.670 175.800 0.056 0.000 1.089 118 F CA 0.742 58.770 58.000 0.047 0.000 1.295 118 F CB -0.377 38.656 39.000 0.056 0.000 1.041 118 F HN -0.179 nan 8.300 nan 0.000 0.487 119 L N 1.069 122.337 121.223 0.076 0.000 1.989 119 L HA -0.174 4.166 4.340 -0.001 0.000 0.211 119 L C 2.225 179.028 176.870 -0.113 0.000 1.071 119 L CA 1.318 56.101 54.840 -0.095 0.000 0.749 119 L CB -1.346 40.804 42.059 0.152 0.000 0.890 119 L HN 0.297 nan 8.230 nan 0.000 0.431 120 A N -0.850 121.965 122.820 -0.009 0.000 2.478 120 A HA -0.021 4.298 4.320 -0.001 0.000 0.239 120 A C 1.458 179.019 177.584 -0.038 0.000 1.480 120 A CA 0.730 52.762 52.037 -0.008 0.000 1.308 120 A CB -0.346 18.677 19.000 0.039 0.000 0.899 120 A HN 0.341 nan 8.150 nan 0.000 0.600 121 K N -1.285 119.052 120.400 -0.105 0.000 2.195 121 K HA 0.046 4.366 4.320 -0.001 0.000 0.153 121 K C -0.001 176.509 176.600 -0.151 0.000 1.989 121 K CA 0.256 56.486 56.287 -0.095 0.000 1.067 121 K CB 0.103 32.571 32.500 -0.054 0.000 1.964 121 K HN 0.510 nan 8.250 nan 0.000 0.482 122 N N 0.708 119.241 118.700 -0.279 0.000 2.113 122 N HA 0.025 4.765 4.740 -0.001 0.000 0.223 122 N C 0.212 175.558 175.510 -0.273 0.000 1.310 122 N CA 0.481 53.343 53.050 -0.312 0.000 0.896 122 N CB 1.894 40.080 38.487 -0.501 0.000 1.097 122 N HN 0.301 nan 8.380 nan 0.000 0.507 123 T N -2.113 112.297 114.554 -0.241 0.000 2.858 123 T HA 0.354 4.704 4.350 -0.001 0.000 0.285 123 T C 0.859 175.518 174.700 -0.067 0.000 1.052 123 T CA -0.460 61.561 62.100 -0.131 0.000 1.009 123 T CB 1.575 70.378 68.868 -0.108 0.000 1.241 123 T HN -0.089 nan 8.240 nan 0.000 0.542 124 S N -0.340 115.345 115.700 -0.025 0.000 2.575 124 S HA 0.227 4.697 4.470 -0.001 0.000 0.215 124 S C 0.728 175.333 174.600 0.009 0.000 0.966 124 S CA -0.452 57.745 58.200 -0.005 0.000 0.911 124 S CB -0.487 62.719 63.200 0.010 0.000 0.780 124 S HN 0.683 nan 8.310 nan 0.000 0.514 125 V N 2.882 122.802 119.914 0.011 0.000 2.681 125 V HA 0.143 4.263 4.120 -0.001 0.000 0.306 125 V C 0.373 176.476 176.094 0.014 0.000 1.077 125 V CA 0.433 62.748 62.300 0.025 0.000 1.224 125 V CB -0.090 31.749 31.823 0.027 0.000 0.879 125 V HN 0.283 nan 8.190 nan 0.000 0.494 134 W N 4.882 126.038 121.300 -0.241 0.000 2.332 134 W HA 0.672 5.332 4.660 -0.001 0.000 0.306 134 W C 0.153 176.636 176.519 -0.061 0.000 1.149 134 W CA -0.525 56.749 57.345 -0.119 0.000 1.271 134 W CB 1.625 31.006 29.460 -0.132 0.000 1.243 134 W HN 0.556 nan 8.180 nan 0.000 0.459 135 V N 1.533 121.428 119.914 -0.031 0.000 2.815 135 V HA 0.756 4.875 4.120 -0.001 0.000 0.314 135 V C 0.369 176.123 176.094 -0.568 0.000 1.064 135 V CA -1.091 61.119 62.300 -0.150 0.000 0.952 135 V CB 1.191 32.989 31.823 -0.041 0.000 1.020 135 V HN 0.526 nan 8.190 nan 0.000 0.439 136 S N 2.625 117.819 115.700 -0.844 0.000 2.606 136 S HA 0.251 4.720 4.470 -0.001 0.000 0.257 136 S C -0.011 174.341 174.600 -0.412 0.000 1.327 136 S CA -0.150 57.414 58.200 -1.061 0.000 0.984 136 S CB 0.257 62.950 63.200 -0.845 0.000 0.941 136 S HN 1.121 nan 8.310 nan 0.000 0.576 137 N N 1.319 119.865 118.700 -0.257 0.000 2.491 137 N HA 0.413 5.153 4.740 -0.001 0.000 0.274 137 N C -2.916 172.628 175.510 0.057 0.000 1.023 137 N CA -1.837 51.179 53.050 -0.057 0.000 0.902 137 N CB 1.621 40.105 38.487 -0.005 0.000 1.267 137 N HN 0.444 nan 8.380 nan 0.000 0.503 138 P HA 0.346 nan 4.420 nan 0.000 0.297 138 P C -0.930 176.341 177.300 -0.049 0.000 1.307 138 P CA -0.394 62.699 63.100 -0.012 0.000 0.773 138 P CB 1.536 33.223 31.700 -0.022 0.000 1.265 139 S N -2.300 113.375 115.700 -0.043 0.000 2.615 139 S HA 0.389 4.858 4.470 -0.001 0.000 0.269 139 S C -1.991 172.637 174.600 0.046 0.000 1.161 139 S CA -0.617 57.604 58.200 0.034 0.000 0.817 139 S CB 0.142 63.462 63.200 0.199 0.000 1.131 139 S HN 0.426 nan 8.310 nan 0.000 0.467 140 W N 5.193 126.414 121.300 -0.131 0.000 2.489 140 W HA 0.332 4.992 4.660 -0.001 0.000 0.327 140 W C -2.018 174.360 176.519 -0.235 0.000 1.436 140 W CA -1.855 55.316 57.345 -0.290 0.000 1.315 140 W CB 0.243 29.404 29.460 -0.499 0.000 1.373 140 W HN 0.471 nan 8.180 nan 0.000 0.557 141 P HA -0.215 nan 4.420 nan 0.000 0.238 141 P C 0.356 177.264 177.300 -0.653 0.000 1.175 141 P CA 1.388 64.242 63.100 -0.410 0.000 0.757 141 P CB 0.143 31.694 31.700 -0.250 0.000 0.839 142 N N -1.690 116.240 118.700 -1.282 0.000 2.171 142 N HA 0.021 4.760 4.740 -0.001 0.000 0.212 142 N C 1.296 176.257 175.510 -0.915 0.000 1.184 142 N CA -0.045 52.284 53.050 -1.203 0.000 0.888 142 N CB -0.252 37.180 38.487 -1.758 0.000 1.038 142 N HN 0.150 nan 8.380 nan 0.000 0.517 143 H N -0.326 118.337 119.070 -0.679 0.000 2.363 143 H HA 0.064 4.620 4.556 -0.001 0.000 0.301 143 H C 1.529 176.658 175.328 -0.331 0.000 1.074 143 H CA 0.986 56.791 56.048 -0.405 0.000 1.354 143 H CB 0.523 30.303 29.762 0.031 0.000 1.397 143 H HN 0.087 nan 8.280 nan 0.000 0.516 144 K N 0.445 120.827 120.400 -0.030 0.000 1.973 144 K HA -0.109 4.211 4.320 -0.001 0.000 0.212 144 K C 2.399 178.954 176.600 -0.076 0.000 1.047 144 K CA 1.491 57.784 56.287 0.011 0.000 0.937 144 K CB -0.234 32.238 32.500 -0.047 0.000 0.721 144 K HN 0.112 nan 8.250 nan 0.000 0.440 145 S N 0.981 116.577 115.700 -0.173 0.000 2.402 145 S HA -0.129 4.341 4.470 -0.001 0.000 0.233 145 S C 2.090 176.586 174.600 -0.173 0.000 1.030 145 S CA 1.161 59.261 58.200 -0.166 0.000 1.003 145 S CB -0.222 62.855 63.200 -0.205 0.000 0.813 145 S HN 0.071 nan 8.310 nan 0.000 0.477 146 V N 0.768 120.507 119.914 -0.291 0.000 2.302 146 V HA -0.068 4.052 4.120 -0.001 0.000 0.243 146 V C 1.903 177.874 176.094 -0.205 0.000 1.036 146 V CA 1.498 63.610 62.300 -0.312 0.000 1.020 146 V CB -0.691 30.841 31.823 -0.484 0.000 0.657 146 V HN 0.388 nan 8.190 nan 0.000 0.453 147 F N 1.184 121.131 119.950 -0.006 0.000 2.102 147 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 147 F C 2.292 178.083 175.800 -0.014 0.000 1.105 147 F CA 1.371 59.371 58.000 -0.001 0.000 1.239 147 F CB -1.313 37.678 39.000 -0.014 0.000 0.991 147 F HN 0.213 nan 8.300 nan 0.000 0.474 148 N N -0.274 118.513 118.700 0.144 0.000 2.430 148 N HA -0.133 4.606 4.740 -0.001 0.000 0.186 148 N C 1.738 177.270 175.510 0.037 0.000 1.032 148 N CA 1.190 54.278 53.050 0.063 0.000 0.893 148 N CB -0.566 37.931 38.487 0.018 0.000 0.957 148 N HN 0.146 nan 8.380 nan 0.000 0.442 149 S N -0.386 115.331 115.700 0.028 0.000 2.501 149 S HA 0.188 4.658 4.470 -0.001 0.000 0.220 149 S C 1.765 176.388 174.600 0.038 0.000 0.997 149 S CA 0.413 58.623 58.200 0.016 0.000 0.919 149 S CB 0.202 63.398 63.200 -0.007 0.000 0.778 149 S HN 0.475 nan 8.310 nan 0.000 0.523 150 A N 0.410 123.274 122.820 0.072 0.000 2.132 150 A HA 0.545 4.865 4.320 -0.001 0.000 0.213 150 A C 1.718 179.342 177.584 0.065 0.000 1.154 150 A CA 1.132 53.220 52.037 0.085 0.000 0.753 150 A CB -0.333 18.755 19.000 0.147 0.000 0.826 150 A HN 0.639 nan 8.150 nan 0.000 0.469 151 G N -1.419 107.416 108.800 0.058 0.000 2.697 151 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.200 151 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.200 151 G C 0.148 175.068 174.900 0.033 0.000 1.106 151 G CA -0.118 45.003 45.100 0.035 0.000 0.748 151 G HN 0.312 nan 8.290 nan 0.000 0.503 155 V N 2.194 122.016 119.914 -0.153 0.000 2.417 155 V HA 0.750 4.869 4.120 -0.001 0.000 0.291 155 V C -0.630 175.261 176.094 -0.339 0.000 1.024 155 V CA -0.450 61.706 62.300 -0.240 0.000 0.861 155 V CB 1.394 33.156 31.823 -0.103 0.000 0.985 155 V HN 0.755 nan 8.190 nan 0.000 0.436 156 R N 3.309 123.441 120.500 -0.614 0.000 2.797 156 R HA 0.714 5.053 4.340 -0.001 0.000 0.251 156 R C -0.737 175.172 176.300 -0.652 0.000 1.107 156 R CA -0.679 54.963 56.100 -0.765 0.000 1.084 156 R CB 1.858 31.355 30.300 -1.339 0.000 1.205 156 R HN 0.986 nan 8.270 nan 0.000 0.515 157 E N 0.855 120.788 120.200 -0.445 0.000 2.263 157 E HA 0.192 4.541 4.350 -0.001 0.000 0.268 157 E C -1.408 175.250 176.600 0.095 0.000 0.884 157 E CA -0.885 55.414 56.400 -0.169 0.000 0.766 157 E CB 1.139 30.747 29.700 -0.153 0.000 1.196 157 E HN 0.536 nan 8.360 nan 0.000 0.416 158 Y N 1.555 121.974 120.300 0.198 0.000 2.301 158 Y HA 0.695 5.244 4.550 -0.001 0.000 0.325 158 Y C 0.183 176.178 175.900 0.158 0.000 1.203 158 Y CA -1.042 57.191 58.100 0.222 0.000 1.255 158 Y CB 0.771 39.346 38.460 0.191 0.000 1.232 158 Y HN 0.633 nan 8.280 nan 0.000 0.501 159 A N 2.918 125.933 122.820 0.325 0.000 2.445 159 A HA 0.295 4.614 4.320 -0.001 0.000 0.242 159 A C -0.574 177.213 177.584 0.338 0.000 1.075 159 A CA 0.268 52.447 52.037 0.236 0.000 0.777 159 A CB -0.201 18.898 19.000 0.164 0.000 1.013 159 A HN 1.054 nan 8.150 nan 0.000 0.493 160 Y N 0.280 120.641 120.300 0.103 0.000 3.299 160 Y HA 0.192 4.742 4.550 -0.000 0.000 0.195 160 Y C -0.363 175.612 175.900 0.125 0.000 0.972 160 Y CA 0.065 58.218 58.100 0.087 0.000 1.633 160 Y CB 0.232 38.653 38.460 -0.064 0.000 1.465 160 Y HN 0.624 nan 8.280 nan 0.000 0.367 161 Y N 3.613 124.028 120.300 0.191 0.000 2.452 161 Y HA 0.293 4.843 4.550 -0.000 0.000 0.348 161 Y C -0.434 175.499 175.900 0.054 0.000 0.985 161 Y CA -1.302 56.878 58.100 0.134 0.000 1.214 161 Y CB 0.094 38.705 38.460 0.252 0.000 1.136 161 Y HN 0.121 nan 8.280 nan 0.000 0.523 162 D N 4.888 125.059 120.400 -0.382 0.000 2.352 162 D HA 0.213 4.853 4.640 -0.001 0.000 0.245 162 D C 0.462 176.212 176.300 -0.917 0.000 1.224 162 D CA 0.223 53.952 54.000 -0.451 0.000 0.879 162 D CB 1.116 41.742 40.800 -0.289 0.000 1.057 162 D HN 0.696 nan 8.370 nan 0.000 0.491 163 A N 3.874 126.226 122.820 -0.780 0.000 2.218 163 A HA 0.007 4.327 4.320 -0.001 0.000 0.209 163 A C 1.801 178.909 177.584 -0.795 0.000 1.168 163 A CA 0.319 51.855 52.037 -0.836 0.000 0.804 163 A CB -0.128 18.666 19.000 -0.343 0.000 0.834 163 A HN 0.657 nan 8.150 nan 0.000 0.482 164 E N 0.334 120.173 120.200 -0.603 0.000 2.086 164 E HA -0.047 4.302 4.350 -0.001 0.000 0.190 164 E C 0.620 176.851 176.600 -0.614 0.000 0.975 164 E CA 0.850 56.958 56.400 -0.488 0.000 0.813 164 E CB 0.075 29.611 29.700 -0.274 0.000 0.768 164 E HN 0.651 nan 8.360 nan 0.000 0.457 165 N N 0.090 118.461 118.700 -0.549 0.000 2.204 165 N HA 0.020 4.759 4.740 -0.001 0.000 0.219 165 N C -0.867 174.505 175.510 -0.231 0.000 1.151 165 N CA 0.076 52.945 53.050 -0.302 0.000 0.867 165 N CB 0.521 38.917 38.487 -0.152 0.000 1.043 165 N HN 0.162 nan 8.380 nan 0.000 0.516 166 H N -0.063 118.783 119.070 -0.372 0.000 2.484 166 H HA -0.167 4.388 4.556 -0.001 0.000 0.321 166 H C 0.330 175.641 175.328 -0.029 0.000 1.065 166 H CA 1.267 57.137 56.048 -0.296 0.000 1.118 166 H CB -1.830 27.677 29.762 -0.424 0.000 1.511 166 H HN 0.172 nan 8.280 nan 0.000 0.403 167 T N -0.547 113.950 114.554 -0.095 0.000 2.724 167 T HA 0.633 4.982 4.350 -0.001 0.000 0.274 167 T C -0.996 173.679 174.700 -0.041 0.000 0.984 167 T CA -0.681 61.428 62.100 0.015 0.000 1.024 167 T CB 1.185 70.043 68.868 -0.017 0.000 1.320 167 T HN 0.318 nan 8.240 nan 0.000 0.555 168 L N 3.446 124.625 121.223 -0.073 0.000 2.342 168 L HA 0.562 4.901 4.340 -0.001 0.000 0.276 168 L C -1.001 175.781 176.870 -0.145 0.000 0.997 168 L CA -0.770 53.956 54.840 -0.190 0.000 0.838 168 L CB 0.646 42.443 42.059 -0.437 0.000 1.224 168 L HN 0.750 nan 8.230 nan 0.000 0.416 169 D N 2.667 123.007 120.400 -0.100 0.000 2.344 169 D HA -0.009 4.631 4.640 -0.001 0.000 0.253 169 D C 0.897 177.239 176.300 0.070 0.000 1.255 169 D CA -0.433 53.557 54.000 -0.018 0.000 0.894 169 D CB 0.576 41.361 40.800 -0.025 0.000 1.067 169 D HN 0.468 nan 8.370 nan 0.000 0.492 170 F N 2.322 122.208 119.950 -0.107 0.000 2.154 170 F HA -0.219 4.308 4.527 -0.001 0.000 0.301 170 F C 1.412 177.190 175.800 -0.037 0.000 1.087 170 F CA 1.099 59.050 58.000 -0.082 0.000 1.274 170 F CB -0.044 38.917 39.000 -0.064 0.000 1.009 170 F HN 0.307 nan 8.300 nan 0.000 0.485 171 D N 0.163 120.614 120.400 0.085 0.000 2.106 171 D HA -0.189 4.450 4.640 -0.001 0.000 0.194 171 D C 2.353 178.642 176.300 -0.018 0.000 0.988 171 D CA 1.766 55.761 54.000 -0.008 0.000 0.845 171 D CB -0.909 39.899 40.800 0.013 0.000 0.990 171 D HN 0.262 nan 8.370 nan 0.000 0.448 172 A N 1.370 124.197 122.820 0.011 0.000 2.084 172 A HA -0.160 4.160 4.320 -0.001 0.000 0.221 172 A C 2.100 179.718 177.584 0.057 0.000 1.161 172 A CA 0.928 52.983 52.037 0.029 0.000 0.653 172 A CB -0.584 18.436 19.000 0.034 0.000 0.802 172 A HN 0.290 nan 8.150 nan 0.000 0.457 173 L N -0.717 120.534 121.223 0.047 0.000 2.068 173 L HA -0.008 4.332 4.340 -0.001 0.000 0.204 173 L C 2.219 179.074 176.870 -0.026 0.000 1.076 173 L CA 1.712 56.607 54.840 0.092 0.000 0.753 173 L CB -0.766 41.361 42.059 0.114 0.000 0.910 173 L HN 0.427 nan 8.230 nan 0.000 0.439 174 I N 0.599 121.079 120.570 -0.151 0.000 2.142 174 I HA -0.370 3.800 4.170 -0.001 0.000 0.240 174 I C 2.226 178.294 176.117 -0.081 0.000 1.078 174 I CA 1.754 62.939 61.300 -0.191 0.000 1.343 174 I CB -0.169 37.629 38.000 -0.337 0.000 1.046 174 I HN 0.451 nan 8.210 nan 0.000 0.405 175 N N 0.312 118.979 118.700 -0.054 0.000 2.025 175 N HA -0.218 4.522 4.740 -0.001 0.000 0.194 175 N C 1.827 177.341 175.510 0.007 0.000 1.044 175 N CA 1.886 54.925 53.050 -0.018 0.000 0.851 175 N CB -0.171 38.314 38.487 -0.003 0.000 1.036 175 N HN 0.332 nan 8.380 nan 0.000 0.422 176 S N 0.858 116.584 115.700 0.044 0.000 2.440 176 S HA -0.072 4.398 4.470 -0.001 0.000 0.238 176 S C 1.825 176.437 174.600 0.020 0.000 1.010 176 S CA 0.730 58.993 58.200 0.104 0.000 0.972 176 S CB -0.357 62.964 63.200 0.202 0.000 0.774 176 S HN 0.267 nan 8.310 nan 0.000 0.501 177 L N 0.924 122.080 121.223 -0.111 0.000 2.249 177 L HA 0.077 4.417 4.340 -0.001 0.000 0.207 177 L C 1.993 178.728 176.870 -0.226 0.000 1.090 177 L CA 0.536 55.149 54.840 -0.378 0.000 0.802 177 L CB -0.602 41.248 42.059 -0.348 0.000 0.947 177 L HN 0.257 nan 8.230 nan 0.000 0.453 178 N N 0.662 119.339 118.700 -0.039 0.000 2.247 178 N HA -0.272 4.468 4.740 -0.001 0.000 0.189 178 N C 1.602 177.103 175.510 -0.015 0.000 1.009 178 N CA 1.364 54.425 53.050 0.019 0.000 0.872 178 N CB -0.088 38.398 38.487 -0.003 0.000 0.980 178 N HN 0.462 nan 8.380 nan 0.000 0.436 179 E N -0.018 120.131 120.200 -0.085 0.000 2.358 179 E HA 0.105 4.455 4.350 -0.001 0.000 0.195 179 E C 0.162 176.677 176.600 -0.142 0.000 1.010 179 E CA -0.014 56.364 56.400 -0.037 0.000 0.856 179 E CB 0.065 29.824 29.700 0.098 0.000 0.795 179 E HN 0.248 nan 8.360 nan 0.000 0.504 180 A N 1.334 123.799 122.820 -0.592 0.000 2.462 180 A HA 0.107 4.427 4.320 -0.001 0.000 0.243 180 A C -0.011 177.534 177.584 -0.065 0.000 1.076 180 A CA -0.287 51.297 52.037 -0.754 0.000 0.773 180 A CB 0.384 18.330 19.000 -1.757 0.000 1.010 180 A HN 0.372 nan 8.150 nan 0.000 0.493 181 Q N 0.188 120.034 119.800 0.077 0.000 2.414 181 Q HA 0.507 4.847 4.340 -0.001 0.000 0.206 181 Q C 0.225 176.365 176.000 0.233 0.000 1.058 181 Q CA -0.180 55.712 55.803 0.149 0.000 1.025 181 Q CB 0.679 29.501 28.738 0.141 0.000 1.196 181 Q HN 0.870 nan 8.270 nan 0.000 0.586 182 A N -0.178 122.744 122.820 0.170 0.000 2.289 182 A HA 0.544 4.864 4.320 -0.001 0.000 0.298 182 A C 0.698 178.381 177.584 0.164 0.000 1.208 182 A CA 0.422 52.561 52.037 0.171 0.000 0.845 182 A CB -0.203 18.835 19.000 0.063 0.000 1.125 182 A HN 0.862 nan 8.150 nan 0.000 0.517 183 G N 2.119 111.044 108.800 0.209 0.000 2.163 183 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.213 183 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.213 183 G C -0.228 174.767 174.900 0.158 0.000 0.991 183 G CA 0.130 45.325 45.100 0.158 0.000 0.653 183 G HN 0.749 nan 8.290 nan 0.000 0.518 184 D N -0.142 120.372 120.400 0.191 0.000 2.283 184 D HA 0.546 5.185 4.640 -0.001 0.000 0.248 184 D C 0.488 176.848 176.300 0.099 0.000 1.072 184 D CA -0.203 53.882 54.000 0.141 0.000 0.929 184 D CB 1.812 42.671 40.800 0.098 0.000 1.182 184 D HN 0.076 nan 8.370 nan 0.000 0.433 185 V N 2.308 122.264 119.914 0.070 0.000 2.406 185 V HA 0.251 4.371 4.120 -0.001 0.000 0.272 185 V C -0.049 176.010 176.094 -0.058 0.000 1.043 185 V CA -0.524 61.787 62.300 0.018 0.000 0.915 185 V CB 1.423 33.213 31.823 -0.055 0.000 0.988 185 V HN 0.234 nan 8.190 nan 0.000 0.466 186 V N 6.491 126.336 119.914 -0.115 0.000 2.417 186 V HA 0.408 4.528 4.120 -0.001 0.000 0.291 186 V C -0.298 175.611 176.094 -0.309 0.000 1.024 186 V CA -0.719 61.401 62.300 -0.299 0.000 0.861 186 V CB 1.645 33.111 31.823 -0.594 0.000 0.985 186 V HN 0.629 nan 8.190 nan 0.000 0.436 187 L N 6.176 127.220 121.223 -0.299 0.000 2.255 187 L HA 0.625 4.965 4.340 -0.001 0.000 0.289 187 L C -0.866 175.812 176.870 -0.320 0.000 1.046 187 L CA 0.191 54.887 54.840 -0.241 0.000 0.816 187 L CB 0.176 42.140 42.059 -0.158 0.000 1.197 187 L HN 0.421 nan 8.230 nan 0.000 0.427 188 F N 3.112 122.957 119.950 -0.175 0.000 2.432 188 F HA 0.421 4.948 4.527 -0.001 0.000 0.329 188 F C 0.128 176.006 175.800 0.129 0.000 1.076 188 F CA -0.403 57.530 58.000 -0.113 0.000 1.018 188 F CB 0.982 39.575 39.000 -0.678 0.000 1.201 188 F HN 0.416 nan 8.300 nan 0.000 0.489 189 H N 0.664 120.005 119.070 0.453 0.000 2.594 189 H HA 0.288 4.844 4.556 -0.000 0.000 0.304 189 H C 1.101 176.799 175.328 0.618 0.000 1.068 189 H CA -0.119 56.214 56.048 0.474 0.000 1.308 189 H CB 1.338 31.374 29.762 0.456 0.000 1.409 189 H HN 0.753 nan 8.280 nan 0.000 0.460 190 G N 2.501 111.678 108.800 0.627 0.000 2.469 190 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.219 190 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.219 190 G C 0.198 175.426 174.900 0.547 0.000 1.150 190 G CA 1.163 46.468 45.100 0.342 0.000 0.763 190 G HN 0.785 nan 8.290 nan 0.000 0.561 191 C N -5.236 114.455 119.300 0.652 0.000 3.312 191 C HA 0.545 5.005 4.460 -0.001 0.000 0.332 191 C C 0.136 175.391 174.990 0.442 0.000 1.340 191 C CA -1.074 58.276 59.018 0.554 0.000 1.265 191 C CB 0.639 28.677 27.740 0.498 0.000 1.563 191 C HN 0.936 nan 8.230 nan 0.000 0.471 192 C N 2.624 122.114 119.300 0.316 0.000 3.630 192 C HA -0.114 4.346 4.460 -0.001 0.000 0.297 192 C C 0.521 175.590 174.990 0.133 0.000 1.219 192 C CA 1.049 60.141 59.018 0.123 0.000 2.284 192 C CB -3.126 24.535 27.740 -0.131 0.000 1.430 192 C HN 1.216 nan 8.230 nan 0.000 0.573 193 H N 1.901 121.059 119.070 0.147 0.000 3.001 193 H HA 0.089 4.645 4.556 -0.000 0.000 0.334 193 H C 0.479 175.785 175.328 -0.037 0.000 1.034 193 H CA 1.119 57.175 56.048 0.014 0.000 1.420 193 H CB 0.566 30.241 29.762 -0.145 0.000 1.405 193 H HN 0.709 nan 8.280 nan 0.000 0.593 194 N N 6.735 125.029 118.700 -0.676 0.000 2.446 194 N HA 0.240 4.980 4.740 -0.001 0.000 0.265 194 N C -2.542 172.592 175.510 -0.627 0.000 0.975 194 N CA -2.019 50.754 53.050 -0.461 0.000 0.928 194 N CB 1.714 40.098 38.487 -0.171 0.000 1.160 194 N HN 0.351 nan 8.380 nan 0.000 0.495 195 P HA 0.264 nan 4.420 nan 0.000 0.341 195 P C 0.377 177.352 177.300 -0.542 0.000 1.368 195 P CA 1.369 64.082 63.100 -0.645 0.000 0.835 195 P CB 0.071 31.287 31.700 -0.806 0.000 2.010 196 T N -5.302 108.898 114.554 -0.590 0.000 12.380 196 T HA -0.283 4.067 4.350 -0.001 0.000 0.415 196 T C 1.424 176.178 174.700 0.090 0.000 1.471 196 T CA 3.006 64.933 62.100 -0.289 0.000 2.420 196 T CB -2.858 65.680 68.868 -0.550 0.000 2.818 196 T HN 1.156 nan 8.240 nan 0.000 0.798 197 G N 2.028 110.895 108.800 0.111 0.000 2.166 197 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.260 197 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.260 197 G C 0.093 175.139 174.900 0.242 0.000 0.986 197 G CA 0.380 45.588 45.100 0.181 0.000 0.683 197 G HN 1.148 nan 8.290 nan 0.000 0.527 198 I N 0.938 121.684 120.570 0.293 0.000 2.428 198 I HA 0.442 4.611 4.170 -0.001 0.000 0.289 198 I C -0.125 176.182 176.117 0.315 0.000 1.019 198 I CA -0.338 61.139 61.300 0.295 0.000 1.351 198 I CB 1.204 39.393 38.000 0.315 0.000 1.412 198 I HN -0.034 nan 8.210 nan 0.000 0.513 199 D N 6.829 127.366 120.400 0.228 0.000 2.490 199 D HA 0.545 5.184 4.640 -0.001 0.000 0.232 199 D C -2.483 173.837 176.300 0.034 0.000 1.053 199 D CA -1.252 52.884 54.000 0.226 0.000 0.914 199 D CB 2.044 43.028 40.800 0.307 0.000 1.431 199 D HN 0.195 nan 8.370 nan 0.000 0.483 200 P HA 0.213 nan 4.420 nan 0.000 0.284 200 P C 0.075 177.254 177.300 -0.202 0.000 1.253 200 P CA -0.495 62.353 63.100 -0.419 0.000 0.800 200 P CB 0.545 31.657 31.700 -0.980 0.000 0.961 201 T N 0.081 114.546 114.554 -0.148 0.000 2.616 201 T HA -0.021 4.328 4.350 -0.001 0.000 0.327 201 T C 1.214 176.018 174.700 0.173 0.000 1.049 201 T CA -0.129 61.982 62.100 0.017 0.000 1.022 201 T CB 0.020 68.859 68.868 -0.049 0.000 1.009 201 T HN 0.271 nan 8.240 nan 0.000 0.535 202 L N 0.053 121.401 121.223 0.208 0.000 2.023 202 L HA -0.018 4.322 4.340 -0.001 0.000 0.205 202 L C 3.160 180.169 176.870 0.231 0.000 1.073 202 L CA 1.331 56.347 54.840 0.294 0.000 0.745 202 L CB -0.541 41.631 42.059 0.188 0.000 0.900 202 L HN 0.788 nan 8.230 nan 0.000 0.435 203 E N -0.131 120.138 120.200 0.115 0.000 2.055 203 E HA -0.367 3.982 4.350 -0.001 0.000 0.209 203 E C 2.015 178.666 176.600 0.084 0.000 1.036 203 E CA 2.129 58.577 56.400 0.081 0.000 0.849 203 E CB -0.404 29.312 29.700 0.028 0.000 0.767 203 E HN 0.633 nan 8.360 nan 0.000 0.461 204 Q N -0.603 119.151 119.800 -0.078 0.000 2.173 204 Q HA -0.209 4.131 4.340 -0.001 0.000 0.208 204 Q C 2.011 178.089 176.000 0.130 0.000 0.989 204 Q CA 1.615 57.250 55.803 -0.279 0.000 0.872 204 Q CB -0.294 27.895 28.738 -0.916 0.000 0.909 204 Q HN 0.456 nan 8.270 nan 0.000 0.420 205 W N 1.288 122.665 121.300 0.128 0.000 2.381 205 W HA -0.165 4.495 4.660 -0.001 0.000 0.301 205 W C 2.454 179.103 176.519 0.216 0.000 1.205 205 W CA 0.978 58.475 57.345 0.253 0.000 1.285 205 W CB 0.183 29.783 29.460 0.234 0.000 1.133 205 W HN 0.234 nan 8.180 nan 0.000 0.521 206 Q N -1.308 118.717 119.800 0.376 0.000 2.230 206 Q HA -0.105 4.235 4.340 -0.001 0.000 0.202 206 Q C 1.777 177.844 176.000 0.112 0.000 0.963 206 Q CA 1.587 57.496 55.803 0.178 0.000 0.866 206 Q CB -1.007 27.805 28.738 0.124 0.000 0.931 206 Q HN 0.125 nan 8.270 nan 0.000 0.452 207 T N 2.070 116.739 114.554 0.193 0.000 2.746 207 T HA -0.041 4.309 4.350 -0.001 0.000 0.267 207 T C 1.852 176.626 174.700 0.123 0.000 1.039 207 T CA 0.924 63.127 62.100 0.172 0.000 1.142 207 T CB -0.142 68.924 68.868 0.330 0.000 0.866 207 T HN 0.194 nan 8.240 nan 0.000 0.444 208 L N 0.570 121.937 121.223 0.241 0.000 2.141 208 L HA 0.008 4.348 4.340 -0.001 0.000 0.209 208 L C 2.974 179.786 176.870 -0.096 0.000 1.094 208 L CA 0.842 55.821 54.840 0.231 0.000 0.763 208 L CB -0.625 41.726 42.059 0.486 0.000 0.908 208 L HN 0.221 nan 8.230 nan 0.000 0.437 209 A N -0.413 122.148 122.820 -0.433 0.000 1.877 209 A HA -0.275 4.045 4.320 -0.001 0.000 0.216 209 A C 2.291 179.680 177.584 -0.324 0.000 1.186 209 A CA 1.765 53.269 52.037 -0.888 0.000 0.620 209 A CB -0.508 18.162 19.000 -0.551 0.000 0.822 209 A HN 0.441 nan 8.150 nan 0.000 0.443 210 Q N -0.848 118.833 119.800 -0.198 0.000 2.083 210 Q HA -0.063 4.277 4.340 -0.001 0.000 0.198 210 Q C 2.126 178.001 176.000 -0.209 0.000 0.969 210 Q CA 0.863 56.564 55.803 -0.170 0.000 0.838 210 Q CB -0.148 28.527 28.738 -0.105 0.000 0.900 210 Q HN 0.673 nan 8.270 nan 0.000 0.436 211 L N 0.591 121.703 121.223 -0.185 0.000 1.943 211 L HA -0.214 4.125 4.340 -0.001 0.000 0.215 211 L C 2.493 179.057 176.870 -0.509 0.000 1.074 211 L CA 2.151 56.815 54.840 -0.294 0.000 0.759 211 L CB -0.817 41.130 42.059 -0.188 0.000 0.888 211 L HN 0.364 nan 8.230 nan 0.000 0.433 212 S N -1.413 114.083 115.700 -0.340 0.000 2.462 212 S HA -0.176 4.294 4.470 -0.001 0.000 0.243 212 S C 1.791 176.209 174.600 -0.303 0.000 1.003 212 S CA 1.310 59.355 58.200 -0.258 0.000 0.970 212 S CB -0.856 62.777 63.200 0.722 0.000 0.762 212 S HN 0.347 nan 8.310 nan 0.000 0.510 213 V N 1.231 120.913 119.914 -0.387 0.000 2.488 213 V HA -0.080 4.040 4.120 -0.001 0.000 0.246 213 V C 2.451 178.332 176.094 -0.354 0.000 1.046 213 V CA 1.744 63.760 62.300 -0.474 0.000 1.053 213 V CB -0.341 31.212 31.823 -0.449 0.000 0.679 213 V HN 0.523 nan 8.190 nan 0.000 0.458 214 E N -0.181 119.803 120.200 -0.360 0.000 2.004 214 E HA -0.202 4.147 4.350 -0.001 0.000 0.192 214 E C 2.021 178.394 176.600 -0.379 0.000 0.987 214 E CA 1.135 57.345 56.400 -0.316 0.000 0.822 214 E CB -0.156 29.367 29.700 -0.294 0.000 0.779 214 E HN 0.305 nan 8.360 nan 0.000 0.458 215 K N -0.186 119.856 120.400 -0.596 0.000 2.589 215 K HA -0.080 4.240 4.320 -0.001 0.000 0.195 215 K C 0.777 177.055 176.600 -0.537 0.000 1.042 215 K CA 0.825 56.703 56.287 -0.682 0.000 0.940 215 K CB -0.462 31.378 32.500 -1.100 0.000 0.776 215 K HN 0.422 nan 8.250 nan 0.000 0.487 216 G N -0.246 108.321 108.800 -0.388 0.000 2.221 216 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.265 216 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.265 216 G C -0.435 174.530 174.900 0.108 0.000 1.041 216 G CA -0.121 44.909 45.100 -0.117 0.000 0.807 216 G HN 0.118 nan 8.290 nan 0.000 0.502 217 W N -0.938 120.402 121.300 0.066 0.000 2.183 217 W HA 0.691 5.351 4.660 -0.001 0.000 0.348 217 W C 0.560 177.205 176.519 0.210 0.000 1.257 217 W CA -1.443 55.969 57.345 0.113 0.000 1.324 217 W CB 0.519 30.049 29.460 0.117 0.000 1.144 217 W HN 0.073 nan 8.180 nan 0.000 0.622 218 L N 4.586 126.071 121.223 0.437 0.000 2.318 218 L HA 0.334 4.673 4.340 -0.001 0.000 0.277 218 L C -2.283 174.783 176.870 0.327 0.000 1.008 218 L CA -1.850 53.202 54.840 0.353 0.000 0.846 218 L CB 1.592 43.804 42.059 0.255 0.000 1.220 218 L HN -0.055 nan 8.230 nan 0.000 0.423 219 P HA 0.222 nan 4.420 nan 0.000 0.281 219 P C -1.018 176.430 177.300 0.246 0.000 1.252 219 P CA -0.347 62.958 63.100 0.342 0.000 0.778 219 P CB 1.222 33.188 31.700 0.442 0.000 0.895 220 L N 4.651 125.957 121.223 0.139 0.000 2.305 220 L HA 0.516 4.856 4.340 -0.001 0.000 0.284 220 L C -1.136 175.804 176.870 0.116 0.000 1.013 220 L CA -0.365 54.572 54.840 0.162 0.000 0.819 220 L CB 0.265 42.394 42.059 0.117 0.000 1.227 220 L HN 0.178 nan 8.230 nan 0.000 0.417 221 F N 2.893 122.908 119.950 0.108 0.000 2.415 221 F HA 0.301 4.828 4.527 -0.001 0.000 0.348 221 F C 0.141 175.998 175.800 0.096 0.000 1.119 221 F CA -0.403 57.639 58.000 0.069 0.000 1.069 221 F CB 1.299 40.230 39.000 -0.116 0.000 1.124 221 F HN 0.409 nan 8.300 nan 0.000 0.472 222 D N 4.190 124.761 120.400 0.285 0.000 2.443 222 D HA 0.138 4.778 4.640 -0.001 0.000 0.221 222 D C -1.241 175.257 176.300 0.330 0.000 1.097 222 D CA -0.148 54.001 54.000 0.249 0.000 0.865 222 D CB 0.126 41.034 40.800 0.180 0.000 1.034 222 D HN 0.111 nan 8.370 nan 0.000 0.511 223 F N 3.346 123.371 119.950 0.125 0.000 2.309 223 F HA 0.503 5.030 4.527 -0.001 0.000 0.366 223 F C 0.458 176.248 175.800 -0.017 0.000 1.104 223 F CA -1.387 56.660 58.000 0.080 0.000 1.179 223 F CB 0.704 39.694 39.000 -0.016 0.000 1.437 223 F HN 0.469 nan 8.300 nan 0.000 0.528 224 A N 4.137 127.052 122.820 0.159 0.000 2.545 224 A HA 0.238 4.558 4.320 -0.001 0.000 0.263 224 A C -0.523 176.766 177.584 -0.492 0.000 1.202 224 A CA 0.065 51.964 52.037 -0.230 0.000 0.959 224 A CB -0.255 18.523 19.000 -0.369 0.000 1.124 224 A HN 0.521 nan 8.150 nan 0.000 0.543 225 Y N 0.105 120.383 120.300 -0.036 0.000 2.666 225 Y HA 0.297 4.847 4.550 -0.000 0.000 0.264 225 Y C 0.549 176.529 175.900 0.134 0.000 1.054 225 Y CA -0.678 57.454 58.100 0.054 0.000 1.121 225 Y CB 0.138 38.603 38.460 0.009 0.000 1.190 225 Y HN 0.405 nan 8.280 nan 0.000 0.587 226 Q N 0.728 120.454 119.800 -0.123 0.000 2.274 226 Q HA 0.341 4.681 4.340 -0.001 0.000 0.280 226 Q C 1.185 177.183 176.000 -0.004 0.000 1.047 226 Q CA 1.542 57.181 55.803 -0.272 0.000 0.907 226 Q CB 0.415 28.725 28.738 -0.712 0.000 1.171 226 Q HN 0.823 nan 8.270 nan 0.000 0.381 227 G N 3.349 112.151 108.800 0.004 0.000 2.232 227 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.226 227 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.226 227 G C 0.178 174.964 174.900 -0.190 0.000 0.996 227 G CA 0.120 45.140 45.100 -0.133 0.000 0.626 227 G HN 0.661 nan 8.290 nan 0.000 0.509 228 F N 1.543 121.504 119.950 0.019 0.000 2.797 228 F HA 0.586 5.112 4.527 -0.001 0.000 0.302 228 F C 2.326 178.149 175.800 0.039 0.000 1.130 228 F CA 1.244 59.261 58.000 0.029 0.000 1.387 228 F CB 0.263 39.316 39.000 0.088 0.000 1.107 228 F HN 0.406 nan 8.300 nan 0.000 0.577 229 A N -0.064 122.878 122.820 0.204 0.000 1.983 229 A HA 0.256 4.575 4.320 -0.001 0.000 0.207 229 A C 2.099 179.745 177.584 0.102 0.000 1.412 229 A CA 0.279 52.414 52.037 0.163 0.000 0.750 229 A CB 0.202 19.320 19.000 0.196 0.000 1.047 229 A HN 0.192 nan 8.150 nan 0.000 0.504 230 R N -2.017 118.535 120.500 0.086 0.000 2.437 230 R HA 0.405 4.745 4.340 -0.001 0.000 0.184 230 R C 0.656 176.958 176.300 0.002 0.000 0.850 230 R CA 0.679 56.808 56.100 0.048 0.000 1.073 230 R CB 1.124 31.466 30.300 0.070 0.000 1.336 230 R HN 0.556 nan 8.270 nan 0.000 0.640 234 E N 1.252 121.463 120.200 0.018 0.000 2.127 234 E HA -0.042 4.308 4.350 -0.001 0.000 0.191 234 E C 1.179 177.805 176.600 0.044 0.000 0.964 234 E CA 0.856 57.274 56.400 0.030 0.000 0.832 234 E CB 0.293 30.004 29.700 0.018 0.000 0.790 234 E HN 0.372 nan 8.360 nan 0.000 0.465 235 E N 0.898 121.124 120.200 0.043 0.000 2.472 235 E HA -0.114 4.235 4.350 -0.001 0.000 0.200 235 E C 0.582 177.241 176.600 0.097 0.000 1.046 235 E CA 0.660 57.096 56.400 0.061 0.000 0.871 235 E CB 0.102 29.835 29.700 0.055 0.000 0.806 235 E HN 0.109 nan 8.360 nan 0.000 0.533 236 D N -1.361 119.111 120.400 0.120 0.000 2.407 236 D HA 0.143 4.783 4.640 -0.001 0.000 0.208 236 D C 0.640 177.114 176.300 0.290 0.000 1.083 236 D CA 0.288 54.415 54.000 0.211 0.000 0.844 236 D CB 0.650 41.576 40.800 0.210 0.000 0.967 236 D HN 0.122 nan 8.370 nan 0.000 0.506 237 A N 0.282 123.211 122.820 0.182 0.000 2.500 237 A HA 0.149 4.469 4.320 -0.001 0.000 0.267 237 A C 1.483 178.984 177.584 -0.138 0.000 1.290 237 A CA -0.177 51.907 52.037 0.079 0.000 0.928 237 A CB -0.004 19.073 19.000 0.128 0.000 1.066 237 A HN 0.004 nan 8.150 nan 0.000 0.516 238 E N 0.081 120.212 120.200 -0.115 0.000 2.072 238 E HA -0.125 4.225 4.350 -0.001 0.000 0.191 238 E C 2.096 178.519 176.600 -0.294 0.000 0.985 238 E CA 1.045 57.367 56.400 -0.130 0.000 0.801 238 E CB -0.133 29.551 29.700 -0.026 0.000 0.750 238 E HN 0.588 nan 8.360 nan 0.000 0.452 239 G N 1.989 110.393 108.800 -0.659 0.000 2.414 239 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.215 239 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.215 239 G C 1.551 175.903 174.900 -0.913 0.000 1.188 239 G CA 0.248 44.568 45.100 -1.300 0.000 0.783 239 G HN 0.178 nan 8.290 nan 0.000 0.537 240 L N 0.031 120.573 121.223 -1.135 0.000 2.187 240 L HA -0.041 4.299 4.340 -0.001 0.000 0.213 240 L C 2.926 179.497 176.870 -0.498 0.000 1.100 240 L CA 1.220 55.284 54.840 -1.294 0.000 0.765 240 L CB -0.122 41.121 42.059 -1.361 0.000 0.904 240 L HN 0.216 nan 8.230 nan 0.000 0.437 241 R N -0.848 119.478 120.500 -0.290 0.000 2.140 241 R HA 0.043 4.383 4.340 -0.001 0.000 0.213 241 R C 2.328 178.628 176.300 -0.000 0.000 1.059 241 R CA 0.881 56.940 56.100 -0.069 0.000 1.000 241 R CB -0.206 30.075 30.300 -0.031 0.000 0.910 241 R HN 0.397 nan 8.270 nan 0.000 0.455 242 A N 0.646 123.474 122.820 0.014 0.000 1.930 242 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 242 A C 1.714 179.367 177.584 0.115 0.000 1.175 242 A CA 1.132 53.216 52.037 0.078 0.000 0.627 242 A CB -0.452 18.624 19.000 0.128 0.000 0.815 242 A HN 0.150 nan 8.150 nan 0.000 0.443 243 F N 0.165 120.091 119.950 -0.040 0.000 2.084 243 F HA -0.053 4.474 4.527 -0.000 0.000 0.296 243 F C 2.842 178.666 175.800 0.040 0.000 1.111 243 F CA 1.067 59.082 58.000 0.025 0.000 1.224 243 F CB -0.797 38.175 39.000 -0.047 0.000 0.991 243 F HN 0.239 nan 8.300 nan 0.000 0.471 244 A N -0.105 122.806 122.820 0.151 0.000 2.032 244 A HA -0.151 4.168 4.320 -0.001 0.000 0.221 244 A C 2.359 179.955 177.584 0.020 0.000 1.165 244 A CA 1.864 53.925 52.037 0.041 0.000 0.645 244 A CB -1.311 17.673 19.000 -0.025 0.000 0.807 244 A HN 0.350 nan 8.150 nan 0.000 0.453 245 A N -1.026 121.818 122.820 0.039 0.000 1.873 245 A HA -0.031 4.288 4.320 -0.001 0.000 0.215 245 A C 2.218 179.822 177.584 0.033 0.000 1.186 245 A CA 1.842 53.890 52.037 0.018 0.000 0.616 245 A CB -0.398 18.611 19.000 0.017 0.000 0.823 245 A HN 0.504 nan 8.150 nan 0.000 0.442 246 M N -0.959 118.688 119.600 0.078 0.000 2.160 246 M HA 0.039 4.519 4.480 -0.001 0.000 0.264 246 M C 0.716 177.058 176.300 0.070 0.000 1.073 246 M CA 0.766 56.096 55.300 0.051 0.000 1.142 246 M CB -0.195 32.412 32.600 0.011 0.000 1.358 246 M HN 0.419 nan 8.290 nan 0.000 0.422 247 H N -0.503 118.575 119.070 0.014 0.000 2.603 247 H HA 0.101 4.657 4.556 -0.001 0.000 0.370 247 H C 0.463 175.807 175.328 0.026 0.000 1.225 247 H CA 0.097 56.172 56.048 0.045 0.000 1.410 247 H CB 1.073 30.913 29.762 0.130 0.000 1.495 247 H HN 0.124 nan 8.280 nan 0.000 0.602 248 K N 0.232 120.733 120.400 0.168 0.000 2.335 248 K HA 0.070 4.390 4.320 -0.001 0.000 0.195 248 K C -0.155 176.515 176.600 0.117 0.000 1.058 248 K CA 0.545 56.888 56.287 0.094 0.000 0.988 248 K CB 0.629 33.164 32.500 0.058 0.000 0.880 248 K HN 0.606 nan 8.250 nan 0.000 0.513 249 E N 0.593 120.904 120.200 0.184 0.000 2.293 249 E HA 0.506 4.856 4.350 -0.001 0.000 0.270 249 E C -1.503 175.229 176.600 0.220 0.000 0.879 249 E CA -0.666 55.843 56.400 0.181 0.000 0.756 249 E CB 2.621 32.435 29.700 0.189 0.000 1.208 249 E HN -0.131 nan 8.360 nan 0.000 0.428 250 L N 2.054 123.390 121.223 0.188 0.000 2.622 250 L HA 0.573 4.913 4.340 -0.001 0.000 0.258 250 L C -1.876 175.116 176.870 0.204 0.000 0.996 250 L CA -0.416 54.548 54.840 0.206 0.000 0.858 250 L CB 2.217 44.380 42.059 0.173 0.000 1.449 250 L HN 0.588 nan 8.230 nan 0.000 0.411 251 I N 2.613 123.323 120.570 0.233 0.000 2.512 251 I HA 0.481 4.650 4.170 -0.001 0.000 0.287 251 I C -1.298 174.959 176.117 0.233 0.000 1.069 251 I CA -0.721 60.702 61.300 0.206 0.000 1.056 251 I CB 2.110 40.226 38.000 0.194 0.000 1.229 251 I HN 0.127 nan 8.210 nan 0.000 0.429 252 V N 5.184 125.213 119.914 0.193 0.000 2.448 252 V HA 0.613 4.733 4.120 -0.001 0.000 0.295 252 V C 0.215 176.397 176.094 0.146 0.000 1.025 252 V CA -0.563 61.839 62.300 0.170 0.000 0.859 252 V CB 1.726 33.587 31.823 0.064 0.000 0.988 252 V HN 0.798 nan 8.190 nan 0.000 0.431 253 A N 3.680 126.604 122.820 0.174 0.000 2.654 253 A HA 0.686 5.005 4.320 -0.001 0.000 0.345 253 A C 0.392 178.046 177.584 0.116 0.000 1.368 253 A CA -0.305 51.820 52.037 0.148 0.000 0.895 253 A CB 0.277 19.388 19.000 0.186 0.000 1.143 253 A HN 0.954 nan 8.150 nan 0.000 0.490 254 S N 1.256 116.975 115.700 0.032 0.000 2.672 254 S HA 0.796 5.266 4.470 -0.001 0.000 0.276 254 S C 0.135 174.616 174.600 -0.198 0.000 1.207 254 S CA -0.192 57.957 58.200 -0.085 0.000 1.002 254 S CB 1.563 64.616 63.200 -0.244 0.000 0.998 254 S HN 1.135 nan 8.310 nan 0.000 0.542 255 S N 0.124 115.624 115.700 -0.332 0.000 2.546 255 S HA 0.604 5.074 4.470 -0.001 0.000 0.274 255 S C -1.453 172.914 174.600 -0.389 0.000 1.121 255 S CA -0.633 57.388 58.200 -0.298 0.000 0.887 255 S CB 0.867 63.937 63.200 -0.217 0.000 1.094 255 S HN 0.707 nan 8.310 nan 0.000 0.474 256 Y N 1.801 122.019 120.300 -0.138 0.000 2.557 256 Y HA 0.321 4.871 4.550 -0.001 0.000 0.247 256 Y C 2.154 177.972 175.900 -0.136 0.000 1.164 256 Y CA -0.207 57.803 58.100 -0.150 0.000 1.218 256 Y CB 0.306 38.582 38.460 -0.307 0.000 1.210 256 Y HN 0.593 nan 8.280 nan 0.000 0.529 257 S N -0.080 115.582 115.700 -0.063 0.000 2.442 257 S HA -0.149 4.321 4.470 -0.001 0.000 0.236 257 S C 1.839 176.090 174.600 -0.582 0.000 1.007 257 S CA 1.478 59.525 58.200 -0.255 0.000 0.965 257 S CB 0.084 63.178 63.200 -0.177 0.000 0.773 257 S HN 0.289 nan 8.310 nan 0.000 0.504 258 K N 1.674 121.897 120.400 -0.295 0.000 2.266 258 K HA 0.178 4.498 4.320 -0.001 0.000 0.209 258 K C 1.574 178.305 176.600 0.218 0.000 1.065 258 K CA 0.743 56.907 56.287 -0.206 0.000 0.946 258 K CB -0.247 32.086 32.500 -0.279 0.000 1.069 258 K HN 0.488 nan 8.250 nan 0.000 0.472 259 N N -0.659 118.291 118.700 0.417 0.000 2.573 259 N HA -0.107 4.633 4.740 -0.001 0.000 0.187 259 N C 0.379 176.131 175.510 0.404 0.000 1.107 259 N CA 0.696 53.948 53.050 0.337 0.000 0.918 259 N CB 0.062 38.738 38.487 0.315 0.000 0.966 259 N HN 0.036 nan 8.380 nan 0.000 0.448 260 F N -0.204 119.841 119.950 0.158 0.000 2.772 260 F HA 0.382 4.909 4.527 -0.001 0.000 0.316 260 F C 1.400 177.184 175.800 -0.026 0.000 1.114 260 F CA -0.317 57.736 58.000 0.088 0.000 1.191 260 F CB 0.856 39.773 39.000 -0.139 0.000 1.065 260 F HN 0.077 nan 8.300 nan 0.000 0.534 261 G N 1.090 109.911 108.800 0.034 0.000 2.337 261 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.290 261 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.290 261 G C 0.568 175.390 174.900 -0.131 0.000 1.003 261 G CA 0.276 45.306 45.100 -0.116 0.000 0.825 261 G HN 0.211 nan 8.290 nan 0.000 0.509 262 L N 0.145 121.261 121.223 -0.179 0.000 2.851 262 L HA 0.348 4.687 4.340 -0.001 0.000 0.237 262 L C 1.982 178.829 176.870 -0.039 0.000 1.257 262 L CA -0.930 53.880 54.840 -0.051 0.000 1.061 262 L CB -1.670 40.369 42.059 -0.033 0.000 1.372 262 L HN 0.416 nan 8.230 nan 0.000 0.493 263 Y N 0.881 121.215 120.300 0.056 0.000 1.967 263 Y HA -0.379 4.171 4.550 -0.001 0.000 0.260 263 Y C 2.101 178.009 175.900 0.014 0.000 1.181 263 Y CA 2.083 60.199 58.100 0.026 0.000 1.097 263 Y CB -0.892 37.584 38.460 0.026 0.000 0.934 263 Y HN 0.540 nan 8.280 nan 0.000 0.492 264 N N 0.021 118.840 118.700 0.199 0.000 2.501 264 N HA -0.076 4.664 4.740 -0.001 0.000 0.195 264 N C 0.589 176.129 175.510 0.050 0.000 1.213 264 N CA 0.697 53.804 53.050 0.096 0.000 0.864 264 N CB -0.279 38.251 38.487 0.070 0.000 0.999 264 N HN 0.448 nan 8.380 nan 0.000 0.454 265 E N 0.564 120.792 120.200 0.048 0.000 2.431 265 E HA 0.106 4.456 4.350 -0.001 0.000 0.200 265 E C -0.338 176.255 176.600 -0.012 0.000 0.995 265 E CA -0.102 56.309 56.400 0.018 0.000 0.915 265 E CB 0.338 30.065 29.700 0.045 0.000 0.930 265 E HN 0.236 nan 8.360 nan 0.000 0.496 266 R N 0.106 120.603 120.500 -0.005 0.000 2.496 266 R HA -0.098 4.241 4.340 -0.001 0.000 0.326 266 R C -0.947 175.327 176.300 -0.043 0.000 1.032 266 R CA 0.238 56.323 56.100 -0.024 0.000 0.827 266 R CB -2.436 27.834 30.300 -0.050 0.000 2.368 266 R HN -0.082 nan 8.270 nan 0.000 0.490 267 V N 0.576 120.487 119.914 -0.005 0.000 2.525 267 V HA 0.914 5.034 4.120 -0.001 0.000 0.299 267 V C 0.818 177.016 176.094 0.174 0.000 1.034 267 V CA -0.091 62.242 62.300 0.054 0.000 0.863 267 V CB 2.310 34.164 31.823 0.052 0.000 0.999 267 V HN 0.861 nan 8.190 nan 0.000 0.423 268 G N 2.399 111.331 108.800 0.220 0.000 2.606 268 G HA2 0.953 4.913 3.960 -0.001 0.000 0.300 268 G HA3 0.953 4.913 3.960 -0.001 0.000 0.300 268 G C -1.439 173.615 174.900 0.256 0.000 1.360 268 G CA -0.057 45.134 45.100 0.151 0.000 0.783 268 G HN 1.288 nan 8.290 nan 0.000 0.484 269 A N -1.772 121.126 122.820 0.129 0.000 2.587 269 A HA 0.677 4.997 4.320 -0.001 0.000 0.293 269 A C -1.293 176.361 177.584 0.116 0.000 1.087 269 A CA -0.318 51.828 52.037 0.182 0.000 0.692 269 A CB 1.524 20.633 19.000 0.182 0.000 1.291 269 A HN 1.801 nan 8.150 nan 0.000 0.407 270 C N 1.774 121.164 119.300 0.150 0.000 2.321 270 C HA 0.729 5.189 4.460 -0.001 0.000 0.323 270 C C 0.074 175.145 174.990 0.134 0.000 1.191 270 C CA -0.033 59.068 59.018 0.137 0.000 1.455 270 C CB -0.740 27.087 27.740 0.146 0.000 2.083 270 C HN 0.783 nan 8.230 nan 0.000 0.442 271 T N 6.171 120.789 114.554 0.107 0.000 2.799 271 T HA 0.420 4.769 4.350 -0.001 0.000 0.286 271 T C -0.458 174.314 174.700 0.121 0.000 0.973 271 T CA -0.100 62.066 62.100 0.110 0.000 1.035 271 T CB 1.056 69.995 68.868 0.119 0.000 0.932 271 T HN 0.656 nan 8.240 nan 0.000 0.469 272 L N 4.926 126.200 121.223 0.085 0.000 2.324 272 L HA 0.639 4.979 4.340 -0.001 0.000 0.274 272 L C -0.413 176.493 176.870 0.059 0.000 1.012 272 L CA -0.796 54.085 54.840 0.068 0.000 0.859 272 L CB 0.825 42.919 42.059 0.058 0.000 1.224 272 L HN 0.482 nan 8.230 nan 0.000 0.429 273 V N 4.256 124.218 119.914 0.081 0.000 2.472 273 V HA 0.964 5.084 4.120 -0.001 0.000 0.290 273 V C -0.246 175.885 176.094 0.061 0.000 1.037 273 V CA 0.254 62.570 62.300 0.027 0.000 0.908 273 V CB 1.397 33.178 31.823 -0.069 0.000 0.985 273 V HN 0.824 nan 8.190 nan 0.000 0.454 274 A N 4.632 127.479 122.820 0.044 0.000 2.530 274 A HA 0.907 5.227 4.320 -0.001 0.000 0.288 274 A C 1.092 178.699 177.584 0.037 0.000 1.172 274 A CA -0.238 51.841 52.037 0.069 0.000 0.733 274 A CB 1.211 20.268 19.000 0.095 0.000 1.320 274 A HN 2.030 nan 8.150 nan 0.000 0.419 275 A N -0.283 122.565 122.820 0.047 0.000 1.997 275 A HA 0.148 4.468 4.320 -0.001 0.000 0.221 275 A C 0.659 178.251 177.584 0.013 0.000 1.172 275 A CA 2.681 54.735 52.037 0.028 0.000 0.645 275 A CB -0.876 18.144 19.000 0.033 0.000 0.813 275 A HN 1.263 nan 8.150 nan 0.000 0.454 276 D N -5.004 115.407 120.400 0.018 0.000 2.692 276 D HA 0.365 5.004 4.640 -0.001 0.000 0.303 276 D C 0.735 177.043 176.300 0.014 0.000 1.278 276 D CA 0.114 54.120 54.000 0.010 0.000 0.852 276 D CB 0.183 40.990 40.800 0.013 0.000 1.375 276 D HN 0.032 nan 8.370 nan 0.000 0.453 277 S N -0.444 115.261 115.700 0.008 0.000 2.356 277 S HA -0.291 4.179 4.470 -0.001 0.000 0.223 277 S C 1.620 176.238 174.600 0.030 0.000 1.032 277 S CA 1.508 59.714 58.200 0.011 0.000 1.005 277 S CB -0.744 62.459 63.200 0.004 0.000 0.867 277 S HN 0.664 nan 8.310 nan 0.000 0.449 278 E N 1.185 121.404 120.200 0.033 0.000 2.118 278 E HA -0.171 4.179 4.350 -0.001 0.000 0.195 278 E C 1.759 178.395 176.600 0.061 0.000 0.992 278 E CA 1.733 58.160 56.400 0.044 0.000 0.804 278 E CB -0.504 29.218 29.700 0.036 0.000 0.741 278 E HN 0.674 nan 8.360 nan 0.000 0.458 279 T N 0.912 115.502 114.554 0.060 0.000 2.639 279 T HA -0.113 4.236 4.350 -0.001 0.000 0.261 279 T C 2.066 176.831 174.700 0.108 0.000 1.053 279 T CA 1.756 63.904 62.100 0.080 0.000 1.158 279 T CB -0.448 68.464 68.868 0.073 0.000 0.863 279 T HN 0.081 nan 8.240 nan 0.000 0.413 280 V N 2.422 122.392 119.914 0.095 0.000 2.317 280 V HA -0.247 3.872 4.120 -0.001 0.000 0.251 280 V C 2.388 178.579 176.094 0.161 0.000 1.065 280 V CA 1.920 64.287 62.300 0.113 0.000 1.049 280 V CB -0.830 31.021 31.823 0.046 0.000 0.651 280 V HN 0.365 nan 8.190 nan 0.000 0.450 281 D N -0.154 120.320 120.400 0.124 0.000 2.092 281 D HA -0.161 4.479 4.640 -0.001 0.000 0.193 281 D C 2.462 178.875 176.300 0.188 0.000 0.994 281 D CA 1.545 55.639 54.000 0.157 0.000 0.828 281 D CB -0.271 40.590 40.800 0.101 0.000 0.963 281 D HN 0.366 nan 8.370 nan 0.000 0.450 282 R N 0.259 120.844 120.500 0.142 0.000 2.073 282 R HA -0.081 4.259 4.340 -0.001 0.000 0.234 282 R C 2.288 178.688 176.300 0.167 0.000 1.134 282 R CA 1.321 57.498 56.100 0.128 0.000 0.952 282 R CB -0.305 30.055 30.300 0.100 0.000 0.850 282 R HN 0.114 nan 8.270 nan 0.000 0.433 283 A N 0.771 123.718 122.820 0.212 0.000 1.865 283 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 283 A C 1.980 179.752 177.584 0.314 0.000 1.191 283 A CA 1.340 53.564 52.037 0.311 0.000 0.623 283 A CB -0.827 18.377 19.000 0.340 0.000 0.826 283 A HN 0.372 nan 8.150 nan 0.000 0.444 284 F N 2.151 122.156 119.950 0.093 0.000 2.154 284 F HA -0.242 4.284 4.527 -0.001 0.000 0.301 284 F C 2.796 178.631 175.800 0.058 0.000 1.087 284 F CA 1.863 59.879 58.000 0.027 0.000 1.274 284 F CB -0.464 38.546 39.000 0.016 0.000 1.009 284 F HN 0.341 nan 8.300 nan 0.000 0.485 285 S N -0.918 114.802 115.700 0.033 0.000 2.440 285 S HA -0.276 4.193 4.470 -0.001 0.000 0.238 285 S C 1.891 176.446 174.600 -0.075 0.000 1.010 285 S CA 1.396 59.564 58.200 -0.053 0.000 0.972 285 S CB -0.565 62.659 63.200 0.040 0.000 0.774 285 S HN 0.576 nan 8.310 nan 0.000 0.501 286 Q N 0.384 120.197 119.800 0.021 0.000 2.302 286 Q HA 0.335 4.674 4.340 -0.001 0.000 0.202 286 Q C 2.033 178.090 176.000 0.095 0.000 0.936 286 Q CA 0.849 56.698 55.803 0.078 0.000 0.886 286 Q CB -0.271 28.556 28.738 0.149 0.000 0.986 286 Q HN 0.746 nan 8.270 nan 0.000 0.487 287 M N -0.525 119.085 119.600 0.016 0.000 2.229 287 M HA -0.160 4.320 4.480 -0.001 0.000 0.264 287 M C 1.431 177.572 176.300 -0.265 0.000 1.063 287 M CA 1.494 56.717 55.300 -0.129 0.000 1.114 287 M CB 0.161 32.513 32.600 -0.413 0.000 1.387 287 M HN -0.027 nan 8.290 nan 0.000 0.420 288 K N 0.206 120.348 120.400 -0.430 0.000 2.057 288 K HA -0.059 4.261 4.320 -0.001 0.000 0.206 288 K C 1.985 178.468 176.600 -0.195 0.000 1.050 288 K CA 1.440 57.514 56.287 -0.355 0.000 0.935 288 K CB -0.266 32.013 32.500 -0.369 0.000 0.715 288 K HN 0.459 nan 8.250 nan 0.000 0.439 289 A N 1.172 123.911 122.820 -0.134 0.000 1.940 289 A HA -0.172 4.148 4.320 -0.001 0.000 0.219 289 A C 2.289 179.823 177.584 -0.082 0.000 1.176 289 A CA 1.996 53.982 52.037 -0.086 0.000 0.631 289 A CB -0.735 18.237 19.000 -0.046 0.000 0.814 289 A HN 0.372 nan 8.150 nan 0.000 0.446 290 A N -0.500 122.285 122.820 -0.058 0.000 1.969 290 A HA 0.008 4.327 4.320 -0.001 0.000 0.218 290 A C 2.028 179.536 177.584 -0.128 0.000 1.169 290 A CA 1.441 53.452 52.037 -0.043 0.000 0.635 290 A CB -0.501 18.531 19.000 0.054 0.000 0.810 290 A HN 0.504 nan 8.150 nan 0.000 0.445 291 I N -1.469 118.981 120.570 -0.201 0.000 2.584 291 I HA -0.074 4.095 4.170 -0.001 0.000 0.255 291 I C 2.420 178.279 176.117 -0.429 0.000 1.145 291 I CA 0.464 61.522 61.300 -0.404 0.000 1.462 291 I CB -0.149 37.645 38.000 -0.344 0.000 1.102 291 I HN 0.097 nan 8.210 nan 0.000 0.433 292 R N 1.502 121.852 120.500 -0.250 0.000 2.293 292 R HA -0.010 4.330 4.340 -0.001 0.000 0.219 292 R C 1.412 177.612 176.300 -0.166 0.000 1.091 292 R CA 1.256 57.242 56.100 -0.191 0.000 1.004 292 R CB -0.374 29.846 30.300 -0.132 0.000 0.865 292 R HN 0.383 nan 8.270 nan 0.000 0.469 293 A N -0.852 121.867 122.820 -0.169 0.000 2.469 293 A HA 0.157 4.477 4.320 -0.001 0.000 0.245 293 A C 1.310 178.829 177.584 -0.108 0.000 1.221 293 A CA -0.266 51.706 52.037 -0.109 0.000 0.946 293 A CB 0.054 19.010 19.000 -0.073 0.000 1.049 293 A HN 0.183 nan 8.150 nan 0.000 0.529 294 N N -0.200 118.382 118.700 -0.196 0.000 2.531 294 N HA 0.030 4.770 4.740 -0.001 0.000 0.223 294 N C 1.104 176.563 175.510 -0.085 0.000 1.023 294 N CA 1.811 54.771 53.050 -0.149 0.000 1.124 294 N CB -0.070 38.289 38.487 -0.214 0.000 1.427 294 N HN 0.458 nan 8.380 nan 0.000 0.558 295 Y N -1.891 118.409 120.300 0.000 0.000 2.500 295 Y HA 0.585 5.135 4.550 -0.001 0.000 0.246 295 Y C 1.306 177.201 175.900 -0.009 0.000 1.146 295 Y CA 0.211 58.312 58.100 0.002 0.000 1.230 295 Y CB 0.013 38.478 38.460 0.009 0.000 1.214 295 Y HN 0.081 nan 8.280 nan 0.000 0.526 296 S N 0.533 116.150 115.700 -0.139 0.000 1.411 296 S HA -0.284 4.186 4.470 -0.001 0.000 0.245 296 S C -0.179 174.410 174.600 -0.017 0.000 0.674 296 S CA 1.846 59.994 58.200 -0.086 0.000 1.197 296 S CB -1.697 61.472 63.200 -0.052 0.000 1.384 296 S HN 0.932 nan 8.310 nan 0.000 0.504 297 N N 1.092 119.923 118.700 0.218 0.000 2.708 297 N HA 0.702 5.441 4.740 -0.001 0.000 0.257 297 N C -3.377 172.327 175.510 0.323 0.000 1.373 297 N CA -1.373 51.822 53.050 0.241 0.000 0.843 297 N CB 1.227 39.776 38.487 0.103 0.000 1.503 297 N HN 0.270 nan 8.380 nan 0.000 0.504 298 P HA 0.417 nan 4.420 nan 0.000 0.282 298 P C -2.737 174.517 177.300 -0.077 0.000 1.259 298 P CA -1.569 61.492 63.100 -0.065 0.000 0.826 298 P CB 0.334 31.981 31.700 -0.089 0.000 1.064 299 P HA 0.116 nan 4.420 nan 0.000 0.276 299 P C 0.534 177.772 177.300 -0.103 0.000 1.253 299 P CA 0.005 63.053 63.100 -0.087 0.000 0.766 299 P CB 0.652 32.293 31.700 -0.098 0.000 0.845 300 A N 3.862 126.645 122.820 -0.061 0.000 1.877 300 A HA -0.228 4.091 4.320 -0.001 0.000 0.216 300 A C 2.176 179.707 177.584 -0.088 0.000 1.186 300 A CA 1.273 53.262 52.037 -0.081 0.000 0.620 300 A CB -1.727 17.251 19.000 -0.038 0.000 0.822 300 A HN 0.710 nan 8.150 nan 0.000 0.443 301 H N -0.618 118.392 119.070 -0.099 0.000 2.522 301 H HA -0.250 4.305 4.556 -0.001 0.000 0.289 301 H C 2.374 177.633 175.328 -0.115 0.000 1.070 301 H CA 2.460 58.455 56.048 -0.087 0.000 1.128 301 H CB -0.775 28.949 29.762 -0.064 0.000 1.440 301 H HN 0.425 nan 8.280 nan 0.000 0.651 302 G N -0.359 108.425 108.800 -0.026 0.000 2.485 302 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.221 302 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.221 302 G C 1.820 176.569 174.900 -0.251 0.000 1.115 302 G CA 1.300 46.328 45.100 -0.119 0.000 0.751 302 G HN 0.632 nan 8.290 nan 0.000 0.567 303 A N 0.242 122.880 122.820 -0.304 0.000 1.898 303 A HA 0.184 4.504 4.320 -0.001 0.000 0.214 303 A C 2.669 180.091 177.584 -0.270 0.000 1.183 303 A CA 1.860 53.630 52.037 -0.444 0.000 0.622 303 A CB -0.509 18.033 19.000 -0.764 0.000 0.824 303 A HN 0.276 nan 8.150 nan 0.000 0.444 304 S N -0.364 115.182 115.700 -0.257 0.000 2.359 304 S HA -0.148 4.321 4.470 -0.001 0.000 0.224 304 S C 1.947 176.408 174.600 -0.231 0.000 1.035 304 S CA 1.494 59.569 58.200 -0.208 0.000 1.018 304 S CB -0.439 62.633 63.200 -0.213 0.000 0.876 304 S HN 0.324 nan 8.310 nan 0.000 0.448 305 V N 1.347 121.086 119.914 -0.291 0.000 2.233 305 V HA -0.180 3.940 4.120 -0.001 0.000 0.247 305 V C 2.324 178.259 176.094 -0.265 0.000 1.050 305 V CA 1.787 63.933 62.300 -0.256 0.000 1.010 305 V CB -0.716 30.970 31.823 -0.228 0.000 0.637 305 V HN 0.346 nan 8.190 nan 0.000 0.444 306 V N 0.120 119.791 119.914 -0.404 0.000 2.332 306 V HA -0.308 3.812 4.120 -0.001 0.000 0.248 306 V C 2.646 178.479 176.094 -0.435 0.000 1.055 306 V CA 2.126 64.011 62.300 -0.691 0.000 1.038 306 V CB -1.228 29.934 31.823 -1.102 0.000 0.651 306 V HN 0.591 nan 8.190 nan 0.000 0.450 307 A N -0.545 122.131 122.820 -0.240 0.000 1.851 307 A HA -0.269 4.051 4.320 -0.001 0.000 0.216 307 A C 2.402 179.874 177.584 -0.187 0.000 1.195 307 A CA 2.713 54.655 52.037 -0.159 0.000 0.622 307 A CB -1.234 17.726 19.000 -0.065 0.000 0.831 307 A HN 0.468 nan 8.150 nan 0.000 0.444 308 T N 0.395 114.825 114.554 -0.208 0.000 2.597 308 T HA -0.204 4.146 4.350 -0.001 0.000 0.267 308 T C 1.802 176.374 174.700 -0.213 0.000 1.053 308 T CA 1.920 63.864 62.100 -0.261 0.000 1.165 308 T CB -0.516 68.175 68.868 -0.296 0.000 0.863 308 T HN 0.408 nan 8.240 nan 0.000 0.427 309 I N 0.417 120.888 120.570 -0.165 0.000 2.226 309 I HA -0.130 4.040 4.170 -0.001 0.000 0.245 309 I C 2.271 178.326 176.117 -0.103 0.000 1.100 309 I CA 1.220 62.457 61.300 -0.105 0.000 1.374 309 I CB -0.332 37.638 38.000 -0.051 0.000 1.057 309 I HN 0.224 nan 8.210 nan 0.000 0.413 310 L N 0.220 121.353 121.223 -0.149 0.000 2.291 310 L HA -0.098 4.241 4.340 -0.001 0.000 0.214 310 L C 2.050 178.864 176.870 -0.093 0.000 1.120 310 L CA 1.079 55.840 54.840 -0.131 0.000 0.799 310 L CB -0.291 41.643 42.059 -0.208 0.000 0.925 310 L HN 0.332 nan 8.230 nan 0.000 0.446 311 S N -2.040 113.594 115.700 -0.110 0.000 2.582 311 S HA 0.071 4.541 4.470 -0.001 0.000 0.234 311 S C 0.409 174.959 174.600 -0.083 0.000 0.961 311 S CA -0.573 57.574 58.200 -0.088 0.000 0.953 311 S CB -0.309 62.836 63.200 -0.091 0.000 0.800 311 S HN 0.361 nan 8.310 nan 0.000 0.471 312 N N 1.252 119.903 118.700 -0.082 0.000 2.504 312 N HA 0.165 4.905 4.740 -0.001 0.000 0.280 312 N C -0.986 174.502 175.510 -0.036 0.000 1.052 312 N CA -0.191 52.816 53.050 -0.071 0.000 0.887 312 N CB 1.731 40.154 38.487 -0.106 0.000 1.323 312 N HN -0.025 nan 8.380 nan 0.000 0.509 313 D N 2.559 122.945 120.400 -0.023 0.000 2.182 313 D HA -0.138 4.502 4.640 -0.001 0.000 0.201 313 D C 1.788 178.086 176.300 -0.004 0.000 0.986 313 D CA 1.423 55.418 54.000 -0.008 0.000 0.847 313 D CB 0.284 41.078 40.800 -0.009 0.000 0.942 313 D HN 0.614 nan 8.370 nan 0.000 0.467 314 A N 0.569 123.383 122.820 -0.009 0.000 1.840 314 A HA -0.038 4.282 4.320 -0.001 0.000 0.214 314 A C 2.152 179.737 177.584 0.000 0.000 1.198 314 A CA 0.684 52.717 52.037 -0.006 0.000 0.608 314 A CB -0.935 18.061 19.000 -0.007 0.000 0.839 314 A HN 0.171 nan 8.150 nan 0.000 0.443 315 L N -0.861 120.359 121.223 -0.004 0.000 2.043 315 L HA -0.232 4.108 4.340 -0.001 0.000 0.212 315 L C 2.918 179.818 176.870 0.050 0.000 1.075 315 L CA 1.444 56.289 54.840 0.008 0.000 0.752 315 L CB -0.415 41.630 42.059 -0.023 0.000 0.891 315 L HN 0.395 nan 8.230 nan 0.000 0.432 316 R N -0.213 120.317 120.500 0.051 0.000 2.103 316 R HA -0.240 4.100 4.340 -0.001 0.000 0.234 316 R C 2.275 178.647 176.300 0.118 0.000 1.132 316 R CA 1.890 58.068 56.100 0.129 0.000 0.925 316 R CB -0.663 29.690 30.300 0.088 0.000 0.842 316 R HN 0.412 nan 8.270 nan 0.000 0.430 317 A N 1.488 124.328 122.820 0.035 0.000 1.958 317 A HA -0.204 4.115 4.320 -0.001 0.000 0.221 317 A C 2.156 179.712 177.584 -0.048 0.000 1.178 317 A CA 1.654 53.680 52.037 -0.020 0.000 0.642 317 A CB -0.546 18.442 19.000 -0.021 0.000 0.816 317 A HN 0.266 nan 8.150 nan 0.000 0.453 318 I N -2.379 118.181 120.570 -0.016 0.000 2.133 318 I HA -0.218 3.952 4.170 -0.001 0.000 0.238 318 I C 2.352 178.427 176.117 -0.070 0.000 1.074 318 I CA 1.419 62.698 61.300 -0.035 0.000 1.342 318 I CB -1.624 36.374 38.000 -0.002 0.000 1.053 318 I HN 0.739 nan 8.210 nan 0.000 0.404 319 W N 2.895 124.084 121.300 -0.185 0.000 2.302 319 W HA -0.255 4.405 4.660 -0.000 0.000 0.320 319 W C 2.528 178.867 176.519 -0.300 0.000 1.241 319 W CA 2.065 59.235 57.345 -0.291 0.000 1.264 319 W CB -0.514 28.708 29.460 -0.396 0.000 1.154 319 W HN 0.199 nan 8.180 nan 0.000 0.483 320 E N -0.555 119.280 120.200 -0.607 0.000 2.204 320 E HA -0.298 4.051 4.350 -0.001 0.000 0.195 320 E C 1.954 178.195 176.600 -0.599 0.000 0.990 320 E CA 1.462 57.368 56.400 -0.824 0.000 0.821 320 E CB -0.352 29.078 29.700 -0.451 0.000 0.750 320 E HN 0.295 nan 8.360 nan 0.000 0.477 321 Q N 1.275 120.841 119.800 -0.391 0.000 2.096 321 Q HA -0.130 4.210 4.340 -0.001 0.000 0.197 321 Q C 1.630 177.437 176.000 -0.321 0.000 0.964 321 Q CA 1.384 57.013 55.803 -0.290 0.000 0.838 321 Q CB 0.109 28.739 28.738 -0.181 0.000 0.906 321 Q HN 0.310 nan 8.270 nan 0.000 0.444 322 E N -0.196 119.796 120.200 -0.347 0.000 2.153 322 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 322 E C 1.784 178.126 176.600 -0.430 0.000 0.988 322 E CA 0.936 57.149 56.400 -0.311 0.000 0.811 322 E CB -0.191 29.369 29.700 -0.233 0.000 0.746 322 E HN 0.243 nan 8.360 nan 0.000 0.466 323 L N 1.294 122.121 121.223 -0.659 0.000 2.023 323 L HA -0.084 4.256 4.340 -0.001 0.000 0.205 323 L C 2.240 178.762 176.870 -0.579 0.000 1.073 323 L CA 1.967 56.359 54.840 -0.746 0.000 0.745 323 L CB -0.874 40.529 42.059 -1.094 0.000 0.900 323 L HN -0.037 nan 8.230 nan 0.000 0.435 324 T N -0.131 114.128 114.554 -0.492 0.000 2.778 324 T HA -0.185 4.165 4.350 -0.001 0.000 0.269 324 T C 1.410 175.964 174.700 -0.242 0.000 1.050 324 T CA 1.599 63.501 62.100 -0.331 0.000 1.137 324 T CB -0.366 68.341 68.868 -0.268 0.000 0.860 324 T HN 0.400 nan 8.240 nan 0.000 0.468 325 D N 0.878 121.134 120.400 -0.239 0.000 2.091 325 D HA 0.023 4.663 4.640 -0.001 0.000 0.199 325 D C 2.241 178.469 176.300 -0.120 0.000 0.980 325 D CA 0.891 54.803 54.000 -0.146 0.000 0.831 325 D CB -0.332 40.396 40.800 -0.121 0.000 0.987 325 D HN 0.363 nan 8.370 nan 0.000 0.460 326 M N 0.342 119.787 119.600 -0.258 0.000 2.082 326 M HA -0.194 4.285 4.480 -0.001 0.000 0.258 326 M C 2.397 178.657 176.300 -0.066 0.000 1.071 326 M CA 1.401 56.494 55.300 -0.345 0.000 1.103 326 M CB -0.653 31.488 32.600 -0.765 0.000 1.307 326 M HN -0.029 nan 8.290 nan 0.000 0.409 327 R N 0.783 121.164 120.500 -0.198 0.000 2.117 327 R HA -0.210 4.130 4.340 -0.001 0.000 0.243 327 R C 1.887 178.188 176.300 0.003 0.000 1.143 327 R CA 1.974 58.025 56.100 -0.081 0.000 0.968 327 R CB -0.167 30.015 30.300 -0.197 0.000 0.863 327 R HN 0.544 nan 8.270 nan 0.000 0.444 328 Q N -0.718 119.067 119.800 -0.026 0.000 2.389 328 Q HA 0.001 4.341 4.340 -0.001 0.000 0.204 328 Q C 2.009 178.033 176.000 0.040 0.000 0.944 328 Q CA 0.357 56.161 55.803 0.002 0.000 0.908 328 Q CB 0.113 28.835 28.738 -0.027 0.000 1.002 328 Q HN 0.269 nan 8.270 nan 0.000 0.493 329 R N 0.899 121.447 120.500 0.080 0.000 2.148 329 R HA -0.034 4.306 4.340 -0.001 0.000 0.223 329 R C 1.807 178.164 176.300 0.094 0.000 1.088 329 R CA 0.800 56.960 56.100 0.100 0.000 0.985 329 R CB 0.064 30.472 30.300 0.180 0.000 0.880 329 R HN 0.277 nan 8.270 nan 0.000 0.451 330 I N 0.507 121.156 120.570 0.132 0.000 2.277 330 I HA -0.230 3.940 4.170 -0.001 0.000 0.243 330 I C 2.302 178.458 176.117 0.065 0.000 1.094 330 I CA 1.029 62.389 61.300 0.100 0.000 1.393 330 I CB -0.289 37.800 38.000 0.147 0.000 1.078 330 I HN 0.172 nan 8.210 nan 0.000 0.417 331 Q N 0.483 120.323 119.800 0.068 0.000 2.152 331 Q HA -0.261 4.078 4.340 -0.001 0.000 0.206 331 Q C 2.311 178.336 176.000 0.043 0.000 0.985 331 Q CA 1.645 57.480 55.803 0.053 0.000 0.863 331 Q CB -0.161 28.604 28.738 0.043 0.000 0.904 331 Q HN 0.356 nan 8.270 nan 0.000 0.422 332 R N -0.566 119.957 120.500 0.038 0.000 2.093 332 R HA 0.018 4.357 4.340 -0.001 0.000 0.224 332 R C 2.022 178.340 176.300 0.030 0.000 1.101 332 R CA 0.911 57.029 56.100 0.029 0.000 0.979 332 R CB 0.093 30.407 30.300 0.024 0.000 0.877 332 R HN 0.183 nan 8.270 nan 0.000 0.441 333 M N 0.058 119.675 119.600 0.028 0.000 2.319 333 M HA -0.052 4.428 4.480 -0.001 0.000 0.265 333 M C 1.768 178.100 176.300 0.053 0.000 1.068 333 M CA 1.403 56.714 55.300 0.018 0.000 1.118 333 M CB -0.529 32.059 32.600 -0.019 0.000 1.395 333 M HN 0.089 nan 8.290 nan 0.000 0.435 334 R N 0.486 121.023 120.500 0.062 0.000 2.082 334 R HA -0.178 4.161 4.340 -0.001 0.000 0.228 334 R C 2.225 178.585 176.300 0.101 0.000 1.140 334 R CA 1.857 58.016 56.100 0.099 0.000 0.920 334 R CB -0.697 29.648 30.300 0.074 0.000 0.828 334 R HN 0.576 nan 8.270 nan 0.000 0.430 335 Q N 0.800 120.632 119.800 0.053 0.000 2.135 335 Q HA -0.187 4.153 4.340 -0.001 0.000 0.204 335 Q C 2.174 178.186 176.000 0.021 0.000 0.981 335 Q CA 1.415 57.232 55.803 0.024 0.000 0.856 335 Q CB -0.509 28.237 28.738 0.013 0.000 0.902 335 Q HN 0.244 nan 8.270 nan 0.000 0.425 336 L N 0.511 121.759 121.223 0.042 0.000 2.079 336 L HA -0.136 4.204 4.340 -0.001 0.000 0.210 336 L C 2.258 179.170 176.870 0.070 0.000 1.081 336 L CA 1.555 56.418 54.840 0.039 0.000 0.752 336 L CB -0.651 41.431 42.059 0.038 0.000 0.896 336 L HN 0.191 nan 8.230 nan 0.000 0.433 337 F N -0.748 119.154 119.950 -0.080 0.000 2.102 337 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 337 F C 2.101 177.806 175.800 -0.159 0.000 1.105 337 F CA 1.730 59.659 58.000 -0.118 0.000 1.239 337 F CB -0.845 38.087 39.000 -0.115 0.000 0.991 337 F HN -0.043 nan 8.300 nan 0.000 0.474 338 V N 1.052 120.826 119.914 -0.233 0.000 2.220 338 V HA -0.382 3.737 4.120 -0.001 0.000 0.242 338 V C 2.101 178.037 176.094 -0.264 0.000 1.041 338 V CA 2.420 64.513 62.300 -0.345 0.000 0.990 338 V CB -1.251 30.470 31.823 -0.170 0.000 0.634 338 V HN 0.352 nan 8.190 nan 0.000 0.452 339 N N -0.059 118.560 118.700 -0.135 0.000 2.106 339 N HA -0.283 4.457 4.740 -0.001 0.000 0.200 339 N C 1.741 177.188 175.510 -0.106 0.000 1.014 339 N CA 2.364 55.358 53.050 -0.093 0.000 0.891 339 N CB -0.471 37.987 38.487 -0.049 0.000 1.069 339 N HN 0.571 nan 8.380 nan 0.000 0.490 340 T N 1.337 115.830 114.554 -0.101 0.000 2.652 340 T HA -0.149 4.201 4.350 -0.001 0.000 0.267 340 T C 1.860 176.471 174.700 -0.148 0.000 1.039 340 T CA 0.824 62.870 62.100 -0.090 0.000 1.153 340 T CB -0.492 68.347 68.868 -0.049 0.000 0.863 340 T HN 0.055 nan 8.240 nan 0.000 0.428 341 L N 1.363 122.422 121.223 -0.273 0.000 1.997 341 L HA -0.131 4.208 4.340 -0.001 0.000 0.216 341 L C 2.639 179.361 176.870 -0.246 0.000 1.074 341 L CA 1.722 56.327 54.840 -0.392 0.000 0.763 341 L CB -1.162 40.416 42.059 -0.802 0.000 0.890 341 L HN 0.253 nan 8.230 nan 0.000 0.434 342 Q N -0.666 119.007 119.800 -0.212 0.000 2.308 342 Q HA -0.221 4.119 4.340 -0.001 0.000 0.209 342 Q C 0.679 176.638 176.000 -0.068 0.000 0.985 342 Q CA 1.558 57.296 55.803 -0.108 0.000 0.881 342 Q CB 0.175 28.856 28.738 -0.095 0.000 0.917 342 Q HN 0.548 nan 8.270 nan 0.000 0.443 343 E N -1.180 118.975 120.200 -0.075 0.000 3.625 343 E HA 0.068 4.417 4.350 -0.001 0.000 0.166 343 E C -0.302 176.269 176.600 -0.049 0.000 0.978 343 E CA -0.014 56.357 56.400 -0.048 0.000 1.429 343 E CB 0.405 30.085 29.700 -0.033 0.000 1.100 343 E HN -0.146 nan 8.360 nan 0.000 0.428 344 K N -0.640 119.721 120.400 -0.066 0.000 2.387 344 K HA 0.364 4.683 4.320 -0.001 0.000 0.203 344 K C 0.771 177.340 176.600 -0.052 0.000 1.030 344 K CA 0.645 56.897 56.287 -0.059 0.000 1.099 344 K CB 0.857 33.312 32.500 -0.074 0.000 0.863 344 K HN 0.222 nan 8.250 nan 0.000 0.529 345 G N -1.080 107.693 108.800 -0.044 0.000 2.227 345 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.168 345 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.168 345 G C 0.087 174.978 174.900 -0.016 0.000 1.006 345 G CA -0.177 44.906 45.100 -0.027 0.000 0.684 345 G HN 0.448 nan 8.290 nan 0.000 0.489 346 A N 0.088 122.892 122.820 -0.026 0.000 2.287 346 A HA 0.722 5.042 4.320 -0.001 0.000 0.273 346 A C 0.945 178.558 177.584 0.048 0.000 1.091 346 A CA 0.744 52.791 52.037 0.017 0.000 0.817 346 A CB 0.421 19.419 19.000 -0.002 0.000 1.069 346 A HN 0.707 nan 8.150 nan 0.000 0.492 347 N N -0.483 118.272 118.700 0.090 0.000 2.529 347 N HA 0.138 4.878 4.740 -0.001 0.000 0.231 347 N C 0.416 175.979 175.510 0.089 0.000 1.072 347 N CA -0.351 52.742 53.050 0.071 0.000 0.854 347 N CB -0.030 38.489 38.487 0.053 0.000 1.465 347 N HN 0.548 nan 8.380 nan 0.000 0.452 348 R N 1.357 121.937 120.500 0.133 0.000 2.522 348 R HA 0.102 4.442 4.340 -0.001 0.000 0.284 348 R C -1.038 175.322 176.300 0.099 0.000 1.032 348 R CA 0.017 56.132 56.100 0.025 0.000 1.049 348 R CB 0.176 30.403 30.300 -0.122 0.000 0.956 348 R HN 0.245 nan 8.270 nan 0.000 0.422 349 D N 2.757 123.159 120.400 0.002 0.000 2.295 349 D HA 0.072 4.712 4.640 -0.001 0.000 0.248 349 D C -0.626 175.709 176.300 0.059 0.000 1.154 349 D CA -0.202 53.857 54.000 0.097 0.000 0.857 349 D CB 0.461 41.304 40.800 0.071 0.000 1.117 349 D HN 0.420 nan 8.370 nan 0.000 0.468 350 F N 1.861 121.742 119.950 -0.114 0.000 2.708 350 F HA 0.119 4.646 4.527 -0.001 0.000 0.300 350 F C 2.235 177.666 175.800 -0.615 0.000 1.118 350 F CA -0.317 57.429 58.000 -0.423 0.000 1.307 350 F CB -0.105 38.606 39.000 -0.480 0.000 0.986 350 F HN 0.420 nan 8.300 nan 0.000 0.522 351 S N 0.243 115.880 115.700 -0.105 0.000 2.465 351 S HA -0.268 4.202 4.470 -0.001 0.000 0.241 351 S C 1.910 176.441 174.600 -0.116 0.000 1.000 351 S CA 1.167 59.315 58.200 -0.087 0.000 0.964 351 S CB -1.248 61.963 63.200 0.018 0.000 0.763 351 S HN 0.507 nan 8.310 nan 0.000 0.512 352 F N 0.499 120.459 119.950 0.017 0.000 2.502 352 F HA 0.321 4.847 4.527 -0.001 0.000 0.298 352 F C 1.499 177.358 175.800 0.098 0.000 1.111 352 F CA -0.357 57.666 58.000 0.039 0.000 1.445 352 F CB -0.835 38.146 39.000 -0.033 0.000 1.081 352 F HN 0.105 nan 8.300 nan 0.000 0.558 353 I N 1.168 121.318 120.570 -0.700 0.000 2.530 353 I HA -0.253 3.916 4.170 -0.001 0.000 0.257 353 I C 2.087 178.201 176.117 -0.006 0.000 1.179 353 I CA 1.273 62.420 61.300 -0.255 0.000 1.440 353 I CB -0.550 37.352 38.000 -0.163 0.000 1.087 353 I HN 0.230 nan 8.210 nan 0.000 0.440 354 I N -0.418 120.145 120.570 -0.011 0.000 2.876 354 I HA -0.153 4.017 4.170 -0.001 0.000 0.264 354 I C 2.086 178.257 176.117 0.090 0.000 1.204 354 I CA 0.662 61.989 61.300 0.045 0.000 1.485 354 I CB -0.275 37.739 38.000 0.024 0.000 1.103 354 I HN 0.104 nan 8.210 nan 0.000 0.446 355 K N 0.795 121.274 120.400 0.132 0.000 2.155 355 K HA -0.026 4.294 4.320 -0.001 0.000 0.203 355 K C 0.654 177.359 176.600 0.175 0.000 1.052 355 K CA 0.518 56.902 56.287 0.162 0.000 0.948 355 K CB -0.053 32.575 32.500 0.214 0.000 0.728 355 K HN 0.432 nan 8.250 nan 0.000 0.448 356 Q N 0.990 120.908 119.800 0.198 0.000 2.492 356 Q HA 0.099 4.439 4.340 -0.001 0.000 0.238 356 Q C -0.519 175.572 176.000 0.152 0.000 1.045 356 Q CA 0.357 56.280 55.803 0.200 0.000 0.934 356 Q CB 0.438 29.317 28.738 0.234 0.000 1.276 356 Q HN 0.184 nan 8.270 nan 0.000 0.521 357 N N -0.653 118.134 118.700 0.144 0.000 2.249 357 N HA 0.582 5.321 4.740 -0.001 0.000 0.296 357 N C -0.676 174.864 175.510 0.050 0.000 1.051 357 N CA -0.216 52.903 53.050 0.116 0.000 0.815 357 N CB 1.978 40.556 38.487 0.151 0.000 1.487 357 N HN 0.793 nan 8.380 nan 0.000 0.475 358 G N 0.531 109.344 108.800 0.023 0.000 2.526 358 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.250 358 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.250 358 G C 0.468 175.224 174.900 -0.240 0.000 1.289 358 G CA -0.476 44.541 45.100 -0.138 0.000 0.947 358 G HN 0.488 nan 8.290 nan 0.000 0.517 359 M N -0.182 119.069 119.600 -0.581 0.000 2.279 359 M HA 0.178 4.658 4.480 -0.001 0.000 0.264 359 M C 0.588 176.524 176.300 -0.607 0.000 1.062 359 M CA 1.569 56.466 55.300 -0.670 0.000 1.099 359 M CB -0.206 31.828 32.600 -0.944 0.000 1.394 359 M HN 0.356 nan 8.290 nan 0.000 0.426 360 F N -1.606 118.291 119.950 -0.088 0.000 2.556 360 F HA 0.623 5.150 4.527 -0.001 0.000 0.327 360 F C 0.187 176.005 175.800 0.029 0.000 1.059 360 F CA -2.103 55.877 58.000 -0.035 0.000 0.953 360 F CB 0.603 39.579 39.000 -0.040 0.000 1.227 360 F HN -0.226 nan 8.300 nan 0.000 0.478 361 S N 0.535 116.431 115.700 0.326 0.000 2.513 361 S HA 0.637 5.107 4.470 -0.001 0.000 0.299 361 S C -1.328 173.538 174.600 0.443 0.000 1.087 361 S CA -0.563 57.836 58.200 0.333 0.000 1.012 361 S CB 1.429 64.796 63.200 0.279 0.000 1.044 361 S HN 0.465 nan 8.310 nan 0.000 0.485 362 F N 3.907 124.000 119.950 0.240 0.000 2.423 362 F HA 0.329 4.856 4.527 -0.001 0.000 0.356 362 F C 1.761 177.792 175.800 0.384 0.000 1.170 362 F CA -1.521 56.599 58.000 0.200 0.000 1.163 362 F CB 0.386 39.399 39.000 0.022 0.000 1.318 362 F HN 0.889 nan 8.300 nan 0.000 0.569 363 S N 2.588 118.494 115.700 0.344 0.000 2.447 363 S HA 0.009 4.479 4.470 -0.001 0.000 0.233 363 S C 1.549 176.323 174.600 0.289 0.000 1.006 363 S CA 0.541 58.983 58.200 0.404 0.000 0.957 363 S CB -0.775 62.654 63.200 0.383 0.000 0.773 363 S HN 1.275 nan 8.310 nan 0.000 0.507 364 G N 0.771 109.572 108.800 0.001 0.000 2.333 364 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.296 364 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.296 364 G C -0.557 174.358 174.900 0.024 0.000 1.059 364 G CA 0.299 45.377 45.100 -0.035 0.000 1.050 364 G HN 0.567 nan 8.290 nan 0.000 0.508 365 L N 0.375 121.613 121.223 0.025 0.000 2.362 365 L HA 0.627 4.967 4.340 -0.001 0.000 0.275 365 L C 0.979 177.863 176.870 0.024 0.000 0.998 365 L CA -0.286 54.596 54.840 0.071 0.000 0.820 365 L CB 1.876 44.015 42.059 0.134 0.000 1.270 365 L HN 0.163 nan 8.230 nan 0.000 0.415 366 T N 2.608 117.180 114.554 0.031 0.000 2.905 366 T HA -0.048 4.301 4.350 -0.001 0.000 0.299 366 T C 1.216 175.932 174.700 0.026 0.000 1.024 366 T CA 0.388 62.501 62.100 0.021 0.000 1.151 366 T CB 0.237 69.123 68.868 0.029 0.000 0.987 366 T HN 0.644 nan 8.240 nan 0.000 0.535 367 K N 2.706 123.116 120.400 0.017 0.000 2.515 367 K HA -0.066 4.253 4.320 -0.001 0.000 0.196 367 K C 1.412 178.024 176.600 0.020 0.000 1.038 367 K CA 1.451 57.749 56.287 0.019 0.000 0.967 367 K CB 0.140 32.650 32.500 0.017 0.000 0.780 367 K HN 0.484 nan 8.250 nan 0.000 0.483 368 E N 0.471 120.684 120.200 0.023 0.000 2.216 368 E HA 0.008 4.358 4.350 -0.001 0.000 0.192 368 E C 1.745 178.367 176.600 0.036 0.000 0.973 368 E CA 0.662 57.075 56.400 0.023 0.000 0.851 368 E CB 0.158 29.871 29.700 0.021 0.000 0.804 368 E HN 0.408 nan 8.360 nan 0.000 0.477 369 Q N 0.051 119.880 119.800 0.049 0.000 2.016 369 Q HA -0.119 4.221 4.340 -0.001 0.000 0.200 369 Q C 2.291 178.335 176.000 0.074 0.000 0.978 369 Q CA 1.755 57.603 55.803 0.075 0.000 0.833 369 Q CB -0.230 28.558 28.738 0.084 0.000 0.895 369 Q HN 0.348 nan 8.270 nan 0.000 0.427 370 V N -0.747 119.200 119.914 0.055 0.000 3.186 370 V HA -0.143 3.977 4.120 -0.001 0.000 0.270 370 V C 1.605 177.702 176.094 0.005 0.000 1.149 370 V CA 1.116 63.440 62.300 0.040 0.000 1.160 370 V CB -0.323 31.522 31.823 0.036 0.000 0.758 370 V HN 0.294 nan 8.190 nan 0.000 0.516 371 L N -0.309 120.919 121.223 0.008 0.000 2.221 371 L HA 0.193 4.533 4.340 -0.001 0.000 0.202 371 L C 2.769 179.630 176.870 -0.016 0.000 1.074 371 L CA 1.396 56.224 54.840 -0.020 0.000 0.795 371 L CB -0.861 41.191 42.059 -0.011 0.000 0.960 371 L HN 0.331 nan 8.230 nan 0.000 0.458 372 R N -0.158 120.359 120.500 0.028 0.000 2.081 372 R HA -0.142 4.198 4.340 -0.001 0.000 0.235 372 R C 2.245 178.605 176.300 0.099 0.000 1.131 372 R CA 1.133 57.256 56.100 0.038 0.000 0.960 372 R CB -0.309 30.056 30.300 0.108 0.000 0.856 372 R HN 0.323 nan 8.270 nan 0.000 0.436 373 L N 0.278 121.626 121.223 0.209 0.000 1.970 373 L HA -0.250 4.090 4.340 -0.001 0.000 0.212 373 L C 2.743 179.709 176.870 0.159 0.000 1.071 373 L CA 2.036 57.083 54.840 0.345 0.000 0.751 373 L CB -0.541 41.630 42.059 0.187 0.000 0.889 373 L HN 0.225 nan 8.230 nan 0.000 0.432 374 R N 0.246 120.709 120.500 -0.063 0.000 2.115 374 R HA -0.185 4.155 4.340 -0.001 0.000 0.230 374 R C 1.902 178.108 176.300 -0.157 0.000 1.111 374 R CA 1.751 57.675 56.100 -0.295 0.000 0.976 374 R CB -0.290 29.636 30.300 -0.622 0.000 0.870 374 R HN 0.277 nan 8.270 nan 0.000 0.445 375 E N -0.273 119.861 120.200 -0.111 0.000 2.340 375 E HA 0.011 4.360 4.350 -0.001 0.000 0.194 375 E C 1.340 177.852 176.600 -0.147 0.000 0.996 375 E CA 0.520 56.861 56.400 -0.098 0.000 0.869 375 E CB 0.425 30.075 29.700 -0.084 0.000 0.835 375 E HN 0.413 nan 8.360 nan 0.000 0.493 376 E N -1.242 118.799 120.200 -0.265 0.000 2.413 376 E HA 0.059 4.408 4.350 -0.001 0.000 0.203 376 E C -0.155 176.044 176.600 -0.668 0.000 0.957 376 E CA 0.202 56.259 56.400 -0.571 0.000 0.950 376 E CB 0.592 29.716 29.700 -0.959 0.000 0.957 376 E HN 0.221 nan 8.360 nan 0.000 0.497 377 F N -0.833 119.133 119.950 0.027 0.000 2.837 377 F HA 0.326 4.853 4.527 -0.001 0.000 0.328 377 F C 1.150 177.005 175.800 0.093 0.000 1.173 377 F CA -0.031 57.999 58.000 0.050 0.000 1.160 377 F CB 0.911 39.939 39.000 0.046 0.000 1.115 377 F HN -0.052 nan 8.300 nan 0.000 0.512 378 G N 1.172 110.114 108.800 0.238 0.000 2.320 378 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.291 378 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.291 378 G C 0.232 175.445 174.900 0.523 0.000 0.994 378 G CA 0.609 45.934 45.100 0.376 0.000 0.760 378 G HN 0.266 nan 8.290 nan 0.000 0.514 379 V N 0.339 120.461 119.914 0.346 0.000 2.488 379 V HA 0.413 4.533 4.120 -0.001 0.000 0.277 379 V C -0.076 176.165 176.094 0.244 0.000 1.046 379 V CA -0.471 62.017 62.300 0.312 0.000 0.986 379 V CB 0.776 32.702 31.823 0.170 0.000 0.989 379 V HN 0.213 nan 8.190 nan 0.000 0.475 380 Y N 3.606 123.972 120.300 0.109 0.000 2.356 380 Y HA 0.711 5.261 4.550 -0.000 0.000 0.334 380 Y C 0.419 176.330 175.900 0.018 0.000 0.958 380 Y CA -0.461 57.685 58.100 0.077 0.000 1.196 380 Y CB 1.540 40.044 38.460 0.073 0.000 1.137 380 Y HN 0.738 nan 8.280 nan 0.000 0.485 381 A N 2.312 125.191 122.820 0.099 0.000 2.387 381 A HA 0.848 5.168 4.320 -0.001 0.000 0.303 381 A C -0.938 176.692 177.584 0.077 0.000 1.145 381 A CA -0.798 51.289 52.037 0.084 0.000 0.801 381 A CB 0.840 19.886 19.000 0.077 0.000 1.342 381 A HN 0.409 nan 8.150 nan 0.000 0.440 382 V N 0.854 120.814 119.914 0.078 0.000 2.881 382 V HA 0.331 4.450 4.120 -0.001 0.000 0.303 382 V C 1.833 177.966 176.094 0.064 0.000 1.070 382 V CA 0.633 62.973 62.300 0.067 0.000 1.074 382 V CB 1.167 33.023 31.823 0.054 0.000 1.012 382 V HN 1.234 nan 8.190 nan 0.000 0.482 383 A N 2.818 125.669 122.820 0.051 0.000 2.084 383 A HA -0.152 4.167 4.320 -0.001 0.000 0.221 383 A C 2.177 179.795 177.584 0.058 0.000 1.161 383 A CA 2.099 54.163 52.037 0.044 0.000 0.653 383 A CB -0.626 18.393 19.000 0.032 0.000 0.802 383 A HN 0.967 nan 8.150 nan 0.000 0.457 384 S N -1.486 114.271 115.700 0.096 0.000 2.447 384 S HA 0.273 4.743 4.470 -0.001 0.000 0.233 384 S C 1.511 176.145 174.600 0.058 0.000 1.006 384 S CA 0.949 59.234 58.200 0.141 0.000 0.957 384 S CB -0.455 62.956 63.200 0.352 0.000 0.773 384 S HN 1.884 nan 8.310 nan 0.000 0.507 385 G N 1.460 110.312 108.800 0.088 0.000 2.130 385 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.216 385 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.216 385 G C -0.026 174.969 174.900 0.159 0.000 0.999 385 G CA -0.193 44.953 45.100 0.077 0.000 0.686 385 G HN 0.565 nan 8.290 nan 0.000 0.515 386 R N 0.254 120.891 120.500 0.229 0.000 2.401 386 R HA 0.498 4.838 4.340 -0.001 0.000 0.299 386 R C 0.520 176.924 176.300 0.174 0.000 1.064 386 R CA 0.360 56.617 56.100 0.262 0.000 1.000 386 R CB 0.629 30.991 30.300 0.103 0.000 0.973 386 R HN 0.560 nan 8.270 nan 0.000 0.438 387 V N 1.314 121.343 119.914 0.191 0.000 2.769 387 V HA 0.385 4.505 4.120 -0.001 0.000 0.312 387 V C -0.340 175.834 176.094 0.134 0.000 1.061 387 V CA -1.160 61.202 62.300 0.104 0.000 0.931 387 V CB 1.857 33.679 31.823 -0.001 0.000 1.010 387 V HN 0.799 nan 8.190 nan 0.000 0.433 388 N N 1.805 120.549 118.700 0.074 0.000 2.437 388 N HA 0.358 5.098 4.740 -0.001 0.000 0.243 388 N C 0.757 176.209 175.510 -0.096 0.000 1.041 388 N CA -0.406 52.672 53.050 0.048 0.000 0.940 388 N CB 1.567 40.067 38.487 0.022 0.000 1.133 388 N HN 0.616 nan 8.380 nan 0.000 0.506 389 V N 3.118 122.967 119.914 -0.109 0.000 2.427 389 V HA -0.145 3.974 4.120 -0.001 0.000 0.248 389 V C 1.896 177.905 176.094 -0.142 0.000 1.051 389 V CA 1.743 63.951 62.300 -0.153 0.000 1.048 389 V CB -0.515 31.256 31.823 -0.087 0.000 0.666 389 V HN 0.801 nan 8.190 nan 0.000 0.456 390 A N 0.124 122.866 122.820 -0.130 0.000 2.236 390 A HA 0.339 4.658 4.320 -0.001 0.000 0.214 390 A C 1.671 179.109 177.584 -0.244 0.000 1.287 390 A CA 1.005 52.950 52.037 -0.152 0.000 0.909 390 A CB -0.782 18.190 19.000 -0.047 0.000 0.839 390 A HN 0.569 nan 8.150 nan 0.000 0.486 391 G N -1.583 107.097 108.800 -0.201 0.000 3.443 391 G HA2 0.386 4.345 3.960 -0.001 0.000 0.252 391 G HA3 0.386 4.345 3.960 -0.001 0.000 0.252 391 G C 0.196 174.991 174.900 -0.175 0.000 1.015 391 G CA -0.334 44.647 45.100 -0.199 0.000 0.891 391 G HN 0.360 nan 8.290 nan 0.000 0.510 392 M N 2.461 121.955 119.600 -0.178 0.000 2.188 392 M HA 0.445 4.925 4.480 -0.001 0.000 0.357 392 M C 0.195 176.423 176.300 -0.120 0.000 1.204 392 M CA -0.086 55.118 55.300 -0.161 0.000 1.095 392 M CB 1.707 34.181 32.600 -0.210 0.000 1.604 392 M HN 0.166 nan 8.290 nan 0.000 0.464 393 T N -0.521 113.981 114.554 -0.088 0.000 2.901 393 T HA 0.515 4.865 4.350 -0.001 0.000 0.293 393 T C -2.496 172.181 174.700 -0.038 0.000 1.084 393 T CA -1.917 60.144 62.100 -0.065 0.000 1.008 393 T CB 1.685 70.515 68.868 -0.064 0.000 1.170 393 T HN 0.292 nan 8.240 nan 0.000 0.509 394 P HA -0.032 nan 4.420 nan 0.000 0.223 394 P C 0.836 178.130 177.300 -0.010 0.000 1.144 394 P CA 0.848 63.941 63.100 -0.012 0.000 0.783 394 P CB 0.098 31.793 31.700 -0.009 0.000 0.771 395 D N -0.895 119.497 120.400 -0.013 0.000 2.183 395 D HA -0.060 4.579 4.640 -0.001 0.000 0.205 395 D C 1.293 177.590 176.300 -0.005 0.000 0.962 395 D CA 1.045 55.040 54.000 -0.008 0.000 0.849 395 D CB -0.156 40.640 40.800 -0.008 0.000 0.978 395 D HN 0.326 nan 8.370 nan 0.000 0.488 396 N N 0.070 118.764 118.700 -0.011 0.000 2.254 396 N HA -0.048 4.691 4.740 -0.001 0.000 0.190 396 N C 1.461 176.967 175.510 -0.007 0.000 1.107 396 N CA 0.081 53.127 53.050 -0.006 0.000 0.869 396 N CB -0.367 38.116 38.487 -0.007 0.000 0.983 396 N HN -0.084 nan 8.380 nan 0.000 0.487 397 M N 0.384 119.979 119.600 -0.008 0.000 2.530 397 M HA 0.147 4.626 4.480 -0.001 0.000 0.261 397 M C 1.394 177.709 176.300 0.024 0.000 1.067 397 M CA 0.610 55.918 55.300 0.013 0.000 1.071 397 M CB -0.396 32.216 32.600 0.020 0.000 1.405 397 M HN 0.389 nan 8.290 nan 0.000 0.478 398 A N -0.240 122.584 122.820 0.007 0.000 1.963 398 A HA 0.253 4.573 4.320 -0.001 0.000 0.207 398 A C -0.578 177.000 177.584 -0.010 0.000 1.243 398 A CA 0.114 52.151 52.037 -0.001 0.000 0.728 398 A CB -1.336 17.662 19.000 -0.004 0.000 0.895 398 A HN 0.439 nan 8.150 nan 0.000 0.467 399 P HA -0.079 nan 4.420 nan 0.000 0.220 399 P C 1.691 178.972 177.300 -0.031 0.000 1.152 399 P CA 0.808 63.902 63.100 -0.010 0.000 0.812 399 P CB -0.090 31.618 31.700 0.015 0.000 0.792 400 L N 0.751 121.967 121.223 -0.011 0.000 1.961 400 L HA -0.099 4.241 4.340 -0.001 0.000 0.210 400 L C 2.215 179.075 176.870 -0.016 0.000 1.072 400 L CA 2.110 56.944 54.840 -0.009 0.000 0.749 400 L CB -1.555 40.503 42.059 -0.001 0.000 0.889 400 L HN -0.096 nan 8.230 nan 0.000 0.432 401 C N 0.043 119.358 119.300 0.025 0.000 2.421 401 C HA -0.083 4.377 4.460 -0.001 0.000 0.296 401 C C 2.548 177.487 174.990 -0.086 0.000 1.470 401 C CA 1.048 60.063 59.018 -0.004 0.000 1.779 401 C CB -1.627 26.110 27.740 -0.004 0.000 1.715 401 C HN 0.682 nan 8.230 nan 0.000 0.564 402 E N 0.361 120.499 120.200 -0.103 0.000 2.201 402 E HA 0.128 4.478 4.350 -0.001 0.000 0.193 402 E C 2.150 178.587 176.600 -0.272 0.000 0.957 402 E CA 0.788 57.105 56.400 -0.138 0.000 0.858 402 E CB -0.125 29.516 29.700 -0.099 0.000 0.816 402 E HN 0.478 nan 8.360 nan 0.000 0.475 403 A N 0.835 123.440 122.820 -0.358 0.000 1.825 403 A HA -0.150 4.170 4.320 -0.001 0.000 0.214 403 A C 2.004 179.318 177.584 -0.450 0.000 1.206 403 A CA 1.439 53.035 52.037 -0.735 0.000 0.609 403 A CB -0.917 17.772 19.000 -0.518 0.000 0.851 403 A HN 0.250 nan 8.150 nan 0.000 0.445 404 I N -0.007 120.448 120.570 -0.191 0.000 2.132 404 I HA -0.266 3.904 4.170 -0.001 0.000 0.238 404 I C 1.552 177.628 176.117 -0.068 0.000 1.012 404 I CA 1.135 62.396 61.300 -0.065 0.000 1.288 404 I CB -0.987 36.995 38.000 -0.030 0.000 0.997 404 I HN 0.161 nan 8.210 nan 0.000 0.402 408 V N -0.381 119.575 119.914 0.069 0.000 3.006 408 V HA 0.661 4.781 4.120 -0.001 0.000 0.357 408 V C -0.164 175.989 176.094 0.099 0.000 1.377 408 V CA 0.254 62.631 62.300 0.128 0.000 1.198 408 V CB -0.682 31.253 31.823 0.186 0.000 1.216 408 V HN 0.965 nan 8.190 nan 0.000 0.520 409 L N 0.000 121.274 121.223 0.084 0.000 2.949 409 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 409 L CA 0.000 54.895 54.840 0.092 0.000 0.813 409 L CB 0.000 42.142 42.059 0.138 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502