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 1hug_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYDDKNGPE QWSKLYPIAN GNNQSPVDIK TSETKHDTSL KPISVSYNPA DATA SEQUENCE TAKEIINVGH SFHVNFEDND NRSVLKGGPF SDSYRLFQFH FHWGSTNEHG DATA SEQUENCE SEHTVDGVKY SAELHVAHWN SAKYSSLAEA ASKADGLAVI GVLMKVGEAN DATA SEQUENCE PKLQKVLDAL QAIKTKGKRA PFTNFDPSTL LPSSLDFWTY PGSLTHPPLY DATA SEQUENCE ESVTWIICKE SISVSSEQLA QFRSLLSNVE GDNAVPMQHN NRPTQPLKGR DATA SEQUENCE TVRASF 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 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.536 176.519 0.028 0.000 1.175 5 W CA 0.000 57.373 57.345 0.046 0.000 1.226 5 W CB 0.000 29.331 29.460 -0.214 0.000 1.126 6 G N 1.398 110.421 108.800 0.372 0.000 2.677 6 G HA2 0.495 4.453 3.960 -0.003 0.000 0.283 6 G HA3 0.495 4.453 3.960 -0.003 0.000 0.283 6 G C -1.952 173.075 174.900 0.211 0.000 1.221 6 G CA -0.444 44.705 45.100 0.081 0.000 0.851 6 G HN 0.488 nan 8.290 nan 0.000 0.504 7 Y N 0.523 120.974 120.300 0.251 0.000 2.557 7 Y HA 0.337 4.885 4.550 -0.003 0.000 0.247 7 Y C 0.463 176.497 175.900 0.224 0.000 1.164 7 Y CA -0.543 57.706 58.100 0.249 0.000 1.218 7 Y CB 0.844 39.425 38.460 0.201 0.000 1.210 7 Y HN 0.195 nan 8.280 nan 0.000 0.529 8 D N 0.006 120.556 120.400 0.250 0.000 2.423 8 D HA 0.004 4.642 4.640 -0.003 0.000 0.255 8 D C 0.697 177.068 176.300 0.117 0.000 1.174 8 D CA 0.042 54.156 54.000 0.189 0.000 1.008 8 D CB 0.880 41.762 40.800 0.136 0.000 1.101 8 D HN 0.022 nan 8.370 nan 0.000 0.516 9 D N -0.151 120.303 120.400 0.089 0.000 2.116 9 D HA -0.170 4.469 4.640 -0.003 0.000 0.193 9 D C 1.671 177.994 176.300 0.039 0.000 0.998 9 D CA 1.385 55.413 54.000 0.046 0.000 0.836 9 D CB 0.150 40.974 40.800 0.040 0.000 0.951 9 D HN 0.153 nan 8.370 nan 0.000 0.449 10 K N 0.307 120.740 120.400 0.055 0.000 2.148 10 K HA -0.081 4.237 4.320 -0.003 0.000 0.204 10 K C 0.419 177.067 176.600 0.080 0.000 1.050 10 K CA 1.353 57.675 56.287 0.058 0.000 0.942 10 K CB 0.096 32.630 32.500 0.056 0.000 0.724 10 K HN 0.243 nan 8.250 nan 0.000 0.446 11 N N -1.997 116.768 118.700 0.107 0.000 2.217 11 N HA 0.177 4.916 4.740 -0.003 0.000 0.239 11 N C 0.175 175.831 175.510 0.243 0.000 1.330 11 N CA -0.049 53.114 53.050 0.188 0.000 0.838 11 N CB 0.064 38.673 38.487 0.202 0.000 1.287 11 N HN 0.087 nan 8.380 nan 0.000 0.498 12 G N 1.148 109.975 108.800 0.044 0.000 2.588 12 G HA2 0.310 4.269 3.960 -0.003 0.000 0.278 12 G HA3 0.310 4.269 3.960 -0.003 0.000 0.278 12 G C -1.296 173.089 174.900 -0.858 0.000 1.307 12 G CA -1.150 43.830 45.100 -0.199 0.000 1.016 12 G HN -0.084 nan 8.290 nan 0.000 0.503 13 P HA -0.183 nan 4.420 nan 0.000 0.220 13 P C 1.400 178.261 177.300 -0.731 0.000 1.155 13 P CA 1.345 63.507 63.100 -1.563 0.000 0.880 13 P CB 0.178 31.318 31.700 -0.933 0.000 0.790 14 E N -0.762 119.196 120.200 -0.403 0.000 2.338 14 E HA -0.126 4.223 4.350 -0.003 0.000 0.197 14 E C 1.887 178.426 176.600 -0.102 0.000 1.007 14 E CA 0.833 57.119 56.400 -0.191 0.000 0.849 14 E CB -0.346 29.280 29.700 -0.123 0.000 0.774 14 E HN 0.457 nan 8.360 nan 0.000 0.506 15 Q N -1.138 118.612 119.800 -0.084 0.000 2.391 15 Q HA -0.011 4.327 4.340 -0.003 0.000 0.211 15 Q C 1.799 177.918 176.000 0.198 0.000 0.908 15 Q CA 0.089 55.924 55.803 0.054 0.000 0.920 15 Q CB -0.056 28.741 28.738 0.098 0.000 1.056 15 Q HN 0.371 nan 8.270 nan 0.000 0.523 16 W N 1.942 123.271 121.300 0.050 0.000 2.331 16 W HA -0.178 4.480 4.660 -0.003 0.000 0.291 16 W C 2.440 179.024 176.519 0.108 0.000 1.214 16 W CA 1.526 58.927 57.345 0.094 0.000 1.228 16 W CB -1.440 28.021 29.460 0.002 0.000 1.135 16 W HN 0.243 nan 8.180 nan 0.000 0.537 17 S N 0.487 116.340 115.700 0.255 0.000 2.368 17 S HA -0.213 4.255 4.470 -0.003 0.000 0.225 17 S C 1.751 176.409 174.600 0.097 0.000 1.030 17 S CA 1.451 59.742 58.200 0.152 0.000 0.999 17 S CB -0.684 62.571 63.200 0.092 0.000 0.844 17 S HN 0.284 nan 8.310 nan 0.000 0.459 18 K N 0.455 120.907 120.400 0.087 0.000 2.189 18 K HA -0.074 4.244 4.320 -0.003 0.000 0.207 18 K C 1.815 178.409 176.600 -0.010 0.000 1.046 18 K CA 1.700 58.010 56.287 0.038 0.000 0.928 18 K CB -0.296 32.230 32.500 0.043 0.000 0.720 18 K HN 0.368 nan 8.250 nan 0.000 0.458 19 L N -1.683 119.522 121.223 -0.029 0.000 2.577 19 L HA 0.084 4.422 4.340 -0.003 0.000 0.225 19 L C -0.230 176.340 176.870 -0.500 0.000 1.053 19 L CA 0.133 54.804 54.840 -0.282 0.000 0.866 19 L CB 0.699 42.525 42.059 -0.388 0.000 1.132 19 L HN 0.017 nan 8.230 nan 0.000 0.486 20 Y N -1.116 119.177 120.300 -0.013 0.000 2.787 20 Y HA 0.340 4.889 4.550 -0.003 0.000 0.352 20 Y C -1.855 174.040 175.900 -0.009 0.000 1.027 20 Y CA -2.481 55.589 58.100 -0.051 0.000 1.219 20 Y CB 0.228 38.597 38.460 -0.152 0.000 1.110 20 Y HN -0.085 nan 8.280 nan 0.000 0.614 21 P HA -0.240 nan 4.420 nan 0.000 0.218 21 P C 1.771 179.120 177.300 0.081 0.000 1.146 21 P CA 1.241 64.383 63.100 0.070 0.000 0.820 21 P CB 0.422 32.145 31.700 0.039 0.000 0.778 22 I N -0.049 120.577 120.570 0.095 0.000 2.530 22 I HA -0.182 3.986 4.170 -0.003 0.000 0.257 22 I C 1.967 178.129 176.117 0.076 0.000 1.179 22 I CA 0.587 61.935 61.300 0.080 0.000 1.440 22 I CB -1.232 36.819 38.000 0.084 0.000 1.087 22 I HN -0.143 nan 8.210 nan 0.000 0.440 23 A N 0.002 122.881 122.820 0.098 0.000 2.084 23 A HA -0.225 4.093 4.320 -0.003 0.000 0.221 23 A C 1.754 179.386 177.584 0.081 0.000 1.161 23 A CA 2.075 54.178 52.037 0.110 0.000 0.653 23 A CB -1.065 18.046 19.000 0.185 0.000 0.802 23 A HN 0.663 nan 8.150 nan 0.000 0.457 24 N N -0.569 118.172 118.700 0.067 0.000 2.273 24 N HA 0.331 5.069 4.740 -0.003 0.000 0.231 24 N C 0.737 176.274 175.510 0.044 0.000 1.134 24 N CA 0.170 53.248 53.050 0.047 0.000 0.856 24 N CB 0.630 39.140 38.487 0.038 0.000 1.068 24 N HN 0.422 nan 8.380 nan 0.000 0.510 25 G N 0.321 109.153 108.800 0.053 0.000 2.611 25 G HA2 -0.042 3.916 3.960 -0.003 0.000 0.273 25 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.273 25 G C 0.712 175.643 174.900 0.051 0.000 1.305 25 G CA -0.408 44.724 45.100 0.054 0.000 1.010 25 G HN 0.244 nan 8.290 nan 0.000 0.509 26 N N 0.037 118.770 118.700 0.055 0.000 2.280 26 N HA -0.009 4.729 4.740 -0.003 0.000 0.192 26 N C 0.131 175.685 175.510 0.074 0.000 1.109 26 N CA 0.124 53.205 53.050 0.053 0.000 0.855 26 N CB 0.480 38.995 38.487 0.046 0.000 0.974 26 N HN 0.410 nan 8.380 nan 0.000 0.482 27 N N 1.257 120.013 118.700 0.094 0.000 2.553 27 N HA 0.095 4.833 4.740 -0.003 0.000 0.298 27 N C -0.496 175.110 175.510 0.160 0.000 1.596 27 N CA -0.110 53.023 53.050 0.138 0.000 0.910 27 N CB 0.993 39.565 38.487 0.141 0.000 1.336 27 N HN 0.086 nan 8.380 nan 0.000 0.497 28 Q N 0.586 120.459 119.800 0.121 0.000 2.259 28 Q HA 0.383 4.722 4.340 -0.003 0.000 0.246 28 Q C -0.032 176.042 176.000 0.124 0.000 0.920 28 Q CA 0.124 55.994 55.803 0.112 0.000 0.895 28 Q CB 1.811 30.590 28.738 0.069 0.000 1.220 28 Q HN 0.060 nan 8.270 nan 0.000 0.439 29 S N 2.262 118.033 115.700 0.119 0.000 2.607 29 S HA 0.660 5.128 4.470 -0.003 0.000 0.303 29 S C -2.284 172.256 174.600 -0.100 0.000 1.086 29 S CA -1.156 57.058 58.200 0.024 0.000 0.995 29 S CB 1.830 65.078 63.200 0.081 0.000 1.084 29 S HN 0.442 nan 8.310 nan 0.000 0.507 30 P HA 0.512 nan 4.420 nan 0.000 0.282 30 P C -0.993 176.069 177.300 -0.395 0.000 1.287 30 P CA -0.453 62.240 63.100 -0.678 0.000 0.792 30 P CB 0.523 31.647 31.700 -0.960 0.000 1.163 31 V N -4.395 115.271 119.914 -0.413 0.000 3.159 31 V HA 0.589 4.708 4.120 -0.003 0.000 0.308 31 V C -1.040 174.925 176.094 -0.216 0.000 1.190 31 V CA -1.100 61.024 62.300 -0.294 0.000 1.037 31 V CB 1.585 33.137 31.823 -0.452 0.000 1.060 31 V HN 0.445 nan 8.190 nan 0.000 0.437 32 D N 1.007 121.291 120.400 -0.193 0.000 2.225 32 D HA 0.468 5.106 4.640 -0.003 0.000 0.248 32 D C -0.336 175.837 176.300 -0.211 0.000 1.096 32 D CA -0.327 53.582 54.000 -0.152 0.000 0.863 32 D CB 1.062 41.793 40.800 -0.114 0.000 1.156 32 D HN 0.670 nan 8.370 nan 0.000 0.450 33 I N 4.003 124.427 120.570 -0.243 0.000 2.291 33 I HA 0.163 4.332 4.170 -0.003 0.000 0.292 33 I C 0.262 176.181 176.117 -0.331 0.000 1.064 33 I CA -0.541 60.533 61.300 -0.377 0.000 1.269 33 I CB 0.674 38.304 38.000 -0.618 0.000 1.418 33 I HN 0.192 nan 8.210 nan 0.000 0.485 34 K N 4.473 124.719 120.400 -0.256 0.000 2.266 34 K HA 0.136 4.454 4.320 -0.003 0.000 0.274 34 K C 1.389 177.882 176.600 -0.178 0.000 1.090 34 K CA -0.196 55.988 56.287 -0.170 0.000 0.925 34 K CB 0.915 33.345 32.500 -0.116 0.000 1.225 34 K HN 0.669 nan 8.250 nan 0.000 0.458 35 T N -1.770 112.684 114.554 -0.166 0.000 2.897 35 T HA -0.193 4.155 4.350 -0.003 0.000 0.271 35 T C 1.774 176.467 174.700 -0.013 0.000 1.084 35 T CA 1.659 63.709 62.100 -0.084 0.000 1.123 35 T CB -0.174 68.720 68.868 0.043 0.000 0.865 35 T HN 0.424 nan 8.240 nan 0.000 0.496 36 S N 1.149 116.836 115.700 -0.022 0.000 2.481 36 S HA 0.052 4.521 4.470 -0.003 0.000 0.231 36 S C 1.489 176.078 174.600 -0.017 0.000 0.996 36 S CA 0.465 58.661 58.200 -0.006 0.000 0.942 36 S CB -0.267 62.929 63.200 -0.007 0.000 0.768 36 S HN 0.714 nan 8.310 nan 0.000 0.520 37 E N 1.771 121.947 120.200 -0.039 0.000 2.548 37 E HA 0.128 4.476 4.350 -0.003 0.000 0.206 37 E C 0.115 176.691 176.600 -0.039 0.000 1.005 37 E CA -0.027 56.349 56.400 -0.039 0.000 0.951 37 E CB 0.793 30.463 29.700 -0.050 0.000 1.035 37 E HN 0.696 nan 8.360 nan 0.000 0.470 38 T N -0.791 113.742 114.554 -0.036 0.000 2.868 38 T HA 0.254 4.602 4.350 -0.003 0.000 0.292 38 T C 0.232 174.935 174.700 0.005 0.000 1.028 38 T CA -0.703 61.391 62.100 -0.010 0.000 1.059 38 T CB 1.304 70.192 68.868 0.034 0.000 0.991 38 T HN -0.237 nan 8.240 nan 0.000 0.531 39 K N 1.842 122.252 120.400 0.018 0.000 2.274 39 K HA 0.205 4.524 4.320 -0.003 0.000 0.262 39 K C -0.602 176.014 176.600 0.028 0.000 0.961 39 K CA -0.755 55.541 56.287 0.015 0.000 0.833 39 K CB 1.294 33.801 32.500 0.011 0.000 1.102 39 K HN 0.813 nan 8.250 nan 0.000 0.436 40 H N 2.172 121.179 119.070 -0.105 0.000 2.899 40 H HA 0.067 4.622 4.556 -0.003 0.000 0.303 40 H C -0.922 174.344 175.328 -0.103 0.000 1.042 40 H CA 0.175 56.134 56.048 -0.148 0.000 1.479 40 H CB 0.310 29.985 29.762 -0.144 0.000 1.493 40 H HN 0.396 nan 8.280 nan 0.000 0.534 41 D N 3.319 123.639 120.400 -0.133 0.000 2.381 41 D HA 0.050 4.688 4.640 -0.003 0.000 0.235 41 D C 0.783 176.860 176.300 -0.372 0.000 1.068 41 D CA -0.318 53.540 54.000 -0.236 0.000 0.832 41 D CB 1.123 41.871 40.800 -0.086 0.000 1.101 41 D HN 0.720 nan 8.370 nan 0.000 0.515 42 T N -0.222 114.072 114.554 -0.432 0.000 3.160 42 T HA -0.086 4.262 4.350 -0.003 0.000 0.257 42 T C 1.569 176.192 174.700 -0.128 0.000 1.147 42 T CA 0.865 62.779 62.100 -0.309 0.000 1.064 42 T CB -0.092 68.614 68.868 -0.271 0.000 0.949 42 T HN 0.241 nan 8.240 nan 0.000 0.526 43 S N 0.864 116.504 115.700 -0.099 0.000 2.496 43 S HA 0.244 4.712 4.470 -0.003 0.000 0.224 43 S C 0.807 175.395 174.600 -0.020 0.000 0.996 43 S CA -0.507 57.664 58.200 -0.048 0.000 0.927 43 S CB -0.760 62.417 63.200 -0.039 0.000 0.774 43 S HN 0.532 nan 8.310 nan 0.000 0.524 44 L N 2.302 123.513 121.223 -0.019 0.000 2.540 44 L HA 0.182 4.520 4.340 -0.003 0.000 0.276 44 L C 0.337 177.245 176.870 0.063 0.000 1.212 44 L CA 0.221 55.083 54.840 0.036 0.000 0.893 44 L CB 0.287 42.348 42.059 0.004 0.000 1.138 44 L HN 0.226 nan 8.230 nan 0.000 0.491 45 K N 4.475 124.933 120.400 0.098 0.000 2.139 45 K HA 0.459 4.777 4.320 -0.003 0.000 0.243 45 K C -2.340 174.359 176.600 0.166 0.000 0.983 45 K CA -1.759 54.582 56.287 0.090 0.000 0.890 45 K CB 0.920 33.453 32.500 0.055 0.000 1.090 45 K HN 0.275 nan 8.250 nan 0.000 0.445 46 P HA 0.007 nan 4.420 nan 0.000 0.268 46 P C -0.583 176.774 177.300 0.095 0.000 1.205 46 P CA -0.264 62.924 63.100 0.147 0.000 0.771 46 P CB 0.094 31.833 31.700 0.066 0.000 0.858 47 I N -0.668 119.943 120.570 0.069 0.000 2.575 47 I HA 0.480 4.649 4.170 -0.003 0.000 0.285 47 I C 0.145 176.217 176.117 -0.075 0.000 1.085 47 I CA -0.108 61.142 61.300 -0.085 0.000 1.403 47 I CB 0.907 38.743 38.000 -0.273 0.000 1.409 47 I HN 0.216 nan 8.210 nan 0.000 0.557 48 S N 6.505 122.145 115.700 -0.099 0.000 2.605 48 S HA 0.749 5.217 4.470 -0.003 0.000 0.308 48 S C -0.589 173.887 174.600 -0.207 0.000 1.113 48 S CA -0.482 57.644 58.200 -0.124 0.000 1.049 48 S CB 1.174 64.323 63.200 -0.085 0.000 1.001 48 S HN 1.267 nan 8.310 nan 0.000 0.480 49 V N 2.084 121.824 119.914 -0.289 0.000 2.459 49 V HA 0.902 5.020 4.120 -0.003 0.000 0.295 49 V C -0.168 175.613 176.094 -0.522 0.000 1.029 49 V CA -0.451 61.521 62.300 -0.546 0.000 0.874 49 V CB 1.382 32.743 31.823 -0.770 0.000 0.985 49 V HN 0.872 nan 8.190 nan 0.000 0.438 50 S N 4.452 119.826 115.700 -0.543 0.000 2.524 50 S HA 0.659 5.127 4.470 -0.003 0.000 0.227 50 S C -1.408 173.071 174.600 -0.202 0.000 1.304 50 S CA -0.400 57.617 58.200 -0.305 0.000 1.185 50 S CB 0.060 63.172 63.200 -0.146 0.000 1.104 50 S HN 0.713 nan 8.310 nan 0.000 0.475 51 Y N 2.510 122.782 120.300 -0.048 0.000 2.420 51 Y HA 0.543 5.092 4.550 -0.002 0.000 0.334 51 Y C 0.534 176.427 175.900 -0.012 0.000 1.094 51 Y CA -1.708 56.364 58.100 -0.047 0.000 1.126 51 Y CB 0.954 39.359 38.460 -0.092 0.000 1.217 51 Y HN 0.528 nan 8.280 nan 0.000 0.462 52 N N 4.485 123.308 118.700 0.205 0.000 2.424 52 N HA 0.249 4.987 4.740 -0.003 0.000 0.271 52 N C -2.092 173.526 175.510 0.181 0.000 0.985 52 N CA -2.340 50.797 53.050 0.145 0.000 0.921 52 N CB 2.062 40.622 38.487 0.122 0.000 1.149 52 N HN 0.253 nan 8.380 nan 0.000 0.492 53 P HA -0.110 nan 4.420 nan 0.000 0.219 53 P C 0.785 178.201 177.300 0.193 0.000 1.146 53 P CA 0.820 64.031 63.100 0.185 0.000 0.808 53 P CB 0.229 31.995 31.700 0.110 0.000 0.779 54 A N 0.295 123.203 122.820 0.147 0.000 2.172 54 A HA -0.100 4.218 4.320 -0.003 0.000 0.216 54 A C 2.126 179.802 177.584 0.153 0.000 1.154 54 A CA 1.941 54.051 52.037 0.122 0.000 0.701 54 A CB -1.638 17.416 19.000 0.090 0.000 0.789 54 A HN 0.396 nan 8.150 nan 0.000 0.465 55 T N -2.513 112.178 114.554 0.229 0.000 3.067 55 T HA 0.434 4.782 4.350 -0.003 0.000 0.261 55 T C 0.913 175.805 174.700 0.320 0.000 1.110 55 T CA 0.438 62.711 62.100 0.288 0.000 1.113 55 T CB -0.509 68.552 68.868 0.322 0.000 0.917 55 T HN 0.630 nan 8.240 nan 0.000 0.499 56 A N 1.037 124.031 122.820 0.290 0.000 2.511 56 A HA 0.413 4.731 4.320 -0.003 0.000 0.242 56 A C 1.213 178.764 177.584 -0.056 0.000 1.069 56 A CA -0.124 51.884 52.037 -0.049 0.000 0.763 56 A CB 0.309 19.394 19.000 0.141 0.000 1.001 56 A HN 0.463 nan 8.150 nan 0.000 0.498 57 K N 0.415 120.719 120.400 -0.161 0.000 2.431 57 K HA 0.143 4.462 4.320 -0.003 0.000 0.213 57 K C 0.209 176.806 176.600 -0.006 0.000 1.258 57 K CA 0.977 57.239 56.287 -0.043 0.000 0.845 57 K CB 0.316 32.799 32.500 -0.028 0.000 1.498 57 K HN 0.960 nan 8.250 nan 0.000 0.451 58 E N -0.011 120.162 120.200 -0.046 0.000 2.430 58 E HA 0.344 4.692 4.350 -0.003 0.000 0.279 58 E C -1.476 175.067 176.600 -0.094 0.000 1.003 58 E CA -0.844 55.552 56.400 -0.006 0.000 0.801 58 E CB 1.895 31.590 29.700 -0.009 0.000 1.313 58 E HN 0.099 nan 8.360 nan 0.000 0.459 59 I N 1.871 122.385 120.570 -0.093 0.000 2.465 59 I HA 0.614 4.783 4.170 -0.003 0.000 0.291 59 I C -1.443 174.623 176.117 -0.086 0.000 1.014 59 I CA -1.105 60.085 61.300 -0.183 0.000 1.093 59 I CB 1.345 39.134 38.000 -0.351 0.000 1.267 59 I HN 0.709 nan 8.210 nan 0.000 0.431 60 I N 7.294 127.832 120.570 -0.054 0.000 2.722 60 I HA 0.387 4.556 4.170 -0.003 0.000 0.295 60 I C -1.331 174.746 176.117 -0.066 0.000 1.161 60 I CA -0.583 60.685 61.300 -0.053 0.000 1.032 60 I CB 1.875 39.853 38.000 -0.037 0.000 1.244 60 I HN 0.535 nan 8.210 nan 0.000 0.421 61 N N 6.159 124.811 118.700 -0.079 0.000 2.406 61 N HA 0.153 4.891 4.740 -0.003 0.000 0.251 61 N C 0.287 175.692 175.510 -0.176 0.000 1.069 61 N CA -0.099 52.892 53.050 -0.097 0.000 0.947 61 N CB 1.519 39.962 38.487 -0.073 0.000 1.111 61 N HN 0.558 nan 8.380 nan 0.000 0.497 62 V N 1.762 121.485 119.914 -0.318 0.000 3.342 62 V HA 0.440 4.559 4.120 -0.003 0.000 0.322 62 V C 1.292 177.159 176.094 -0.378 0.000 1.370 62 V CA 0.515 62.593 62.300 -0.371 0.000 1.170 62 V CB -0.351 31.146 31.823 -0.543 0.000 1.101 62 V HN 0.740 nan 8.190 nan 0.000 0.442 63 G N 2.426 111.057 108.800 -0.282 0.000 3.329 63 G HA2 -0.425 3.534 3.960 -0.003 0.000 0.220 63 G HA3 -0.425 3.534 3.960 -0.003 0.000 0.220 63 G C 0.790 175.572 174.900 -0.198 0.000 1.358 63 G CA 1.267 46.248 45.100 -0.199 0.000 0.856 63 G HN 1.121 nan 8.290 nan 0.000 0.551 64 H N -0.041 118.907 119.070 -0.203 0.000 2.553 64 H HA 0.726 5.280 4.556 -0.003 0.000 0.265 64 H C 1.079 176.275 175.328 -0.221 0.000 0.964 64 H CA 1.298 57.240 56.048 -0.176 0.000 1.156 64 H CB 0.291 29.964 29.762 -0.149 0.000 1.411 64 H HN 0.814 nan 8.280 nan 0.000 0.558 65 S N -0.752 114.583 115.700 -0.608 0.000 2.671 65 S HA 0.446 4.914 4.470 -0.003 0.000 0.270 65 S C -2.058 172.358 174.600 -0.308 0.000 1.166 65 S CA -0.606 57.345 58.200 -0.417 0.000 0.868 65 S CB 0.047 62.905 63.200 -0.569 0.000 1.190 65 S HN 0.387 nan 8.310 nan 0.000 0.494 66 F N 0.617 120.419 119.950 -0.248 0.000 2.565 66 F HA 0.817 5.342 4.527 -0.003 0.000 0.313 66 F C -0.837 174.875 175.800 -0.147 0.000 1.091 66 F CA -0.661 57.188 58.000 -0.253 0.000 0.915 66 F CB 0.950 39.869 39.000 -0.135 0.000 1.208 66 F HN 0.620 nan 8.300 nan 0.000 0.453 67 H N 1.618 120.647 119.070 -0.069 0.000 2.524 67 H HA 0.677 5.231 4.556 -0.002 0.000 0.353 67 H C -1.162 174.041 175.328 -0.208 0.000 1.136 67 H CA -1.483 54.466 56.048 -0.166 0.000 1.193 67 H CB 2.479 32.190 29.762 -0.084 0.000 1.558 67 H HN 0.603 nan 8.280 nan 0.000 0.515 68 V N 3.871 123.587 119.914 -0.330 0.000 2.333 68 V HA 0.122 4.240 4.120 -0.003 0.000 0.274 68 V C -0.147 175.717 176.094 -0.383 0.000 1.028 68 V CA -0.784 61.154 62.300 -0.603 0.000 0.851 68 V CB 0.566 31.631 31.823 -1.264 0.000 1.000 68 V HN 0.733 nan 8.190 nan 0.000 0.456 69 N N 3.848 122.377 118.700 -0.284 0.000 2.443 69 N HA 0.629 5.367 4.740 -0.003 0.000 0.295 69 N C -0.934 174.369 175.510 -0.345 0.000 1.076 69 N CA -0.236 52.750 53.050 -0.106 0.000 0.919 69 N CB 1.841 40.344 38.487 0.028 0.000 1.176 69 N HN 0.395 nan 8.380 nan 0.000 0.487 70 F N 0.053 120.071 119.950 0.112 0.000 2.546 70 F HA 0.300 4.826 4.527 -0.002 0.000 0.320 70 F C 0.873 176.767 175.800 0.157 0.000 1.076 70 F CA -0.878 57.203 58.000 0.135 0.000 0.928 70 F CB 1.304 40.365 39.000 0.103 0.000 1.189 70 F HN 0.226 nan 8.300 nan 0.000 0.465 71 E N 1.749 122.118 120.200 0.282 0.000 2.366 71 E HA 0.069 4.417 4.350 -0.003 0.000 0.266 71 E C -0.632 176.125 176.600 0.261 0.000 1.015 71 E CA 0.169 56.703 56.400 0.225 0.000 0.906 71 E CB 0.363 30.165 29.700 0.170 0.000 0.979 71 E HN 0.460 nan 8.360 nan 0.000 0.443 72 D N 2.447 123.009 120.400 0.270 0.000 2.957 72 D HA -0.012 4.626 4.640 -0.003 0.000 0.352 72 D C 0.021 176.481 176.300 0.267 0.000 1.352 72 D CA -0.370 53.805 54.000 0.291 0.000 0.831 72 D CB -0.456 40.641 40.800 0.496 0.000 1.147 72 D HN 0.443 nan 8.370 nan 0.000 0.467 73 N N 0.047 118.857 118.700 0.182 0.000 2.280 73 N HA 0.042 4.780 4.740 -0.003 0.000 0.192 73 N C -0.422 175.147 175.510 0.099 0.000 1.109 73 N CA -0.008 53.131 53.050 0.149 0.000 0.855 73 N CB 0.403 38.962 38.487 0.121 0.000 0.974 73 N HN 0.200 nan 8.380 nan 0.000 0.482 74 D N -2.078 118.365 120.400 0.072 0.000 2.759 74 D HA 0.198 4.836 4.640 -0.003 0.000 0.321 74 D C -1.006 175.290 176.300 -0.008 0.000 1.267 74 D CA -0.796 53.221 54.000 0.027 0.000 0.933 74 D CB -0.141 40.680 40.800 0.034 0.000 1.431 74 D HN -0.166 nan 8.370 nan 0.000 0.504 75 N N -0.980 117.707 118.700 -0.022 0.000 2.378 75 N HA 0.235 4.973 4.740 -0.003 0.000 0.243 75 N C 0.858 176.368 175.510 -0.001 0.000 1.137 75 N CA -0.073 52.954 53.050 -0.039 0.000 0.862 75 N CB 0.081 38.528 38.487 -0.068 0.000 1.116 75 N HN 0.256 nan 8.380 nan 0.000 0.499 76 R N -0.554 119.964 120.500 0.030 0.000 2.081 76 R HA 0.108 4.446 4.340 -0.003 0.000 0.235 76 R C -0.185 176.164 176.300 0.081 0.000 1.131 76 R CA 0.926 57.059 56.100 0.055 0.000 0.960 76 R CB 0.173 30.520 30.300 0.078 0.000 0.856 76 R HN 0.003 nan 8.270 nan 0.000 0.436 77 S N 0.387 116.151 115.700 0.106 0.000 2.640 77 S HA 0.411 4.880 4.470 -0.003 0.000 0.320 77 S C -0.780 173.936 174.600 0.193 0.000 1.097 77 S CA -0.818 57.506 58.200 0.206 0.000 1.092 77 S CB 1.793 65.103 63.200 0.184 0.000 0.988 77 S HN 0.161 nan 8.310 nan 0.000 0.470 78 V N 1.424 121.434 119.914 0.160 0.000 3.114 78 V HA 0.834 4.953 4.120 -0.003 0.000 0.308 78 V C -1.340 174.737 176.094 -0.028 0.000 1.168 78 V CA -1.167 61.176 62.300 0.072 0.000 1.015 78 V CB 1.862 33.666 31.823 -0.031 0.000 1.050 78 V HN 0.604 nan 8.190 nan 0.000 0.433 79 L N 2.557 123.726 121.223 -0.090 0.000 2.322 79 L HA 0.848 5.186 4.340 -0.003 0.000 0.281 79 L C -0.324 176.456 176.870 -0.150 0.000 1.014 79 L CA 0.081 54.767 54.840 -0.256 0.000 0.815 79 L CB 1.243 42.892 42.059 -0.683 0.000 1.247 79 L HN 0.963 nan 8.230 nan 0.000 0.421 80 K N 3.082 123.424 120.400 -0.096 0.000 2.495 80 K HA 0.882 5.201 4.320 -0.003 0.000 0.268 80 K C -0.398 176.226 176.600 0.039 0.000 1.008 80 K CA -0.600 55.692 56.287 0.009 0.000 0.882 80 K CB 1.929 34.420 32.500 -0.016 0.000 1.443 80 K HN 0.935 nan 8.250 nan 0.000 0.447 81 G N 0.006 108.861 108.800 0.092 0.000 2.508 81 G HA2 0.166 4.124 3.960 -0.003 0.000 0.220 81 G HA3 0.166 4.124 3.960 -0.003 0.000 0.220 81 G C 0.400 175.314 174.900 0.023 0.000 1.287 81 G CA -0.072 45.058 45.100 0.050 0.000 0.916 81 G HN 1.324 nan 8.290 nan 0.000 0.574 82 G N -0.479 108.309 108.800 -0.021 0.000 2.596 82 G HA2 -0.026 3.932 3.960 -0.003 0.000 0.295 82 G HA3 -0.026 3.932 3.960 -0.003 0.000 0.295 82 G C -0.363 174.448 174.900 -0.148 0.000 1.240 82 G CA 1.664 46.696 45.100 -0.113 0.000 0.985 82 G HN 1.555 nan 8.290 nan 0.000 0.555 83 P HA 0.234 nan 4.420 nan 0.000 0.249 83 P C 0.189 177.250 177.300 -0.398 0.000 1.229 83 P CA 0.365 63.210 63.100 -0.425 0.000 0.788 83 P CB 0.026 31.406 31.700 -0.532 0.000 1.072 84 F N 1.217 121.170 119.950 0.005 0.000 2.371 84 F HA 0.278 4.802 4.527 -0.005 0.000 0.329 84 F C 2.007 177.833 175.800 0.043 0.000 1.107 84 F CA -0.498 57.530 58.000 0.047 0.000 1.137 84 F CB 0.562 39.606 39.000 0.074 0.000 1.214 84 F HN -0.174 nan 8.300 nan 0.000 0.536 85 S N -1.404 114.468 115.700 0.287 0.000 2.549 85 S HA 0.151 4.620 4.470 -0.003 0.000 0.225 85 S C -0.278 174.385 174.600 0.106 0.000 1.039 85 S CA -0.075 58.212 58.200 0.144 0.000 0.942 85 S CB -0.575 62.682 63.200 0.096 0.000 0.881 85 S HN 0.667 nan 8.310 nan 0.000 0.503 86 D N 1.489 121.966 120.400 0.128 0.000 2.414 86 D HA 0.586 5.225 4.640 -0.003 0.000 0.241 86 D C -0.417 175.875 176.300 -0.013 0.000 1.008 86 D CA -0.582 53.413 54.000 -0.008 0.000 1.001 86 D CB 1.325 42.069 40.800 -0.093 0.000 1.277 86 D HN 0.157 nan 8.370 nan 0.000 0.538 87 S N -0.686 114.950 115.700 -0.106 0.000 2.554 87 S HA 0.511 4.980 4.470 -0.003 0.000 0.278 87 S C -1.078 173.381 174.600 -0.235 0.000 1.242 87 S CA -0.769 57.372 58.200 -0.099 0.000 1.051 87 S CB 0.248 63.386 63.200 -0.103 0.000 0.986 87 S HN 0.425 nan 8.310 nan 0.000 0.502 88 Y N 0.880 120.986 120.300 -0.322 0.000 2.352 88 Y HA 0.481 5.028 4.550 -0.004 0.000 0.339 88 Y C 0.722 176.493 175.900 -0.216 0.000 0.992 88 Y CA -0.895 57.011 58.100 -0.324 0.000 1.100 88 Y CB 1.370 39.582 38.460 -0.414 0.000 1.192 88 Y HN 0.704 nan 8.280 nan 0.000 0.458 89 R N 3.439 123.812 120.500 -0.211 0.000 2.267 89 R HA 0.311 4.649 4.340 -0.003 0.000 0.319 89 R C -0.790 175.513 176.300 0.007 0.000 1.067 89 R CA -0.803 55.154 56.100 -0.238 0.000 0.936 89 R CB 0.311 30.169 30.300 -0.736 0.000 1.006 89 R HN 0.717 nan 8.270 nan 0.000 0.452 90 L N 6.428 127.714 121.223 0.105 0.000 2.499 90 L HA 0.081 4.419 4.340 -0.003 0.000 0.273 90 L C -0.109 176.780 176.870 0.031 0.000 1.195 90 L CA 0.801 55.559 54.840 -0.138 0.000 0.882 90 L CB 0.367 42.184 42.059 -0.403 0.000 1.133 90 L HN 0.810 nan 8.230 nan 0.000 0.483 91 F N 1.654 121.569 119.950 -0.059 0.000 2.819 91 F HA 0.451 4.976 4.527 -0.004 0.000 0.325 91 F C 0.206 176.149 175.800 0.237 0.000 1.041 91 F CA -0.153 57.961 58.000 0.191 0.000 1.184 91 F CB -0.163 39.042 39.000 0.341 0.000 1.019 91 F HN 0.547 nan 8.300 nan 0.000 0.590 92 Q N 0.746 120.311 119.800 -0.392 0.000 2.647 92 Q HA 0.418 4.756 4.340 -0.003 0.000 0.283 92 Q C -2.113 173.760 176.000 -0.213 0.000 0.943 92 Q CA -0.875 54.833 55.803 -0.159 0.000 0.813 92 Q CB 2.640 31.165 28.738 -0.355 0.000 1.477 92 Q HN 0.241 nan 8.270 nan 0.000 0.393 93 F N 0.748 120.639 119.950 -0.098 0.000 2.588 93 F HA 0.836 5.361 4.527 -0.003 0.000 0.314 93 F C -1.001 174.635 175.800 -0.273 0.000 1.069 93 F CA -0.521 57.311 58.000 -0.279 0.000 0.931 93 F CB 1.612 40.474 39.000 -0.229 0.000 1.260 93 F HN 0.679 nan 8.300 nan 0.000 0.465 94 H N -0.366 118.586 119.070 -0.198 0.000 2.932 94 H HA 0.578 5.132 4.556 -0.003 0.000 0.307 94 H C -2.347 172.666 175.328 -0.525 0.000 1.391 94 H CA -1.079 54.734 56.048 -0.391 0.000 1.130 94 H CB 1.640 31.284 29.762 -0.197 0.000 1.836 94 H HN 0.671 nan 8.280 nan 0.000 0.522 95 F N 0.160 119.989 119.950 -0.202 0.000 2.579 95 F HA 0.483 5.009 4.527 -0.002 0.000 0.324 95 F C 0.224 175.829 175.800 -0.324 0.000 1.058 95 F CA -0.653 57.272 58.000 -0.126 0.000 0.944 95 F CB 1.943 40.862 39.000 -0.135 0.000 1.245 95 F HN 0.403 nan 8.300 nan 0.000 0.477 96 H N 0.192 119.379 119.070 0.194 0.000 2.600 96 H HA 0.362 4.916 4.556 -0.003 0.000 0.357 96 H C -1.457 173.999 175.328 0.213 0.000 1.106 96 H CA -0.873 55.150 56.048 -0.042 0.000 1.193 96 H CB 2.198 31.948 29.762 -0.021 0.000 1.594 96 H HN 0.806 nan 8.280 nan 0.000 0.526 97 W N 1.380 122.822 121.300 0.236 0.000 3.018 97 W HA 0.695 5.353 4.660 -0.003 0.000 0.352 97 W C -0.913 175.736 176.519 0.217 0.000 1.230 97 W CA -1.313 56.182 57.345 0.251 0.000 1.162 97 W CB 0.566 30.217 29.460 0.318 0.000 1.483 97 W HN 0.714 nan 8.180 nan 0.000 0.584 98 G N -0.327 108.739 108.800 0.443 0.000 2.788 98 G HA2 0.421 4.380 3.960 -0.003 0.000 0.293 98 G HA3 0.421 4.380 3.960 -0.003 0.000 0.293 98 G C 0.363 175.502 174.900 0.398 0.000 1.305 98 G CA -0.400 44.897 45.100 0.328 0.000 1.005 98 G HN 1.029 nan 8.290 nan 0.000 0.496 99 S N -1.488 114.392 115.700 0.300 0.000 2.442 99 S HA -0.009 4.460 4.470 -0.003 0.000 0.236 99 S C 1.248 175.961 174.600 0.188 0.000 1.007 99 S CA 1.465 59.825 58.200 0.266 0.000 0.965 99 S CB -0.571 62.756 63.200 0.212 0.000 0.773 99 S HN 1.177 nan 8.310 nan 0.000 0.504 100 T N -0.943 113.710 114.554 0.165 0.000 2.912 100 T HA 0.480 4.828 4.350 -0.003 0.000 0.288 100 T C 0.402 175.169 174.700 0.111 0.000 1.030 100 T CA -0.967 61.203 62.100 0.117 0.000 1.020 100 T CB 1.306 70.236 68.868 0.102 0.000 1.056 100 T HN -0.026 nan 8.240 nan 0.000 0.480 101 N N 0.870 119.603 118.700 0.054 0.000 2.459 101 N HA -0.026 4.713 4.740 -0.003 0.000 0.181 101 N C 1.145 176.648 175.510 -0.011 0.000 1.046 101 N CA 0.748 53.816 53.050 0.031 0.000 0.904 101 N CB 0.016 38.498 38.487 -0.009 0.000 0.964 101 N HN 0.693 nan 8.380 nan 0.000 0.444 102 E N -0.521 119.624 120.200 -0.091 0.000 2.166 102 E HA 0.073 4.421 4.350 -0.003 0.000 0.192 102 E C -0.199 176.147 176.600 -0.423 0.000 0.967 102 E CA 0.734 56.950 56.400 -0.306 0.000 0.840 102 E CB 0.139 29.545 29.700 -0.490 0.000 0.795 102 E HN 0.456 nan 8.360 nan 0.000 0.470 103 H N -1.486 117.635 119.070 0.085 0.000 2.792 103 H HA 0.599 5.153 4.556 -0.003 0.000 0.298 103 H C 0.265 175.674 175.328 0.135 0.000 1.042 103 H CA -0.278 55.828 56.048 0.097 0.000 1.300 103 H CB 1.650 31.447 29.762 0.059 0.000 1.431 103 H HN 0.164 nan 8.280 nan 0.000 0.496 104 G N 1.654 110.616 108.800 0.270 0.000 4.250 104 G HA2 -0.017 3.941 3.960 -0.003 0.000 0.242 104 G HA3 -0.017 3.941 3.960 -0.003 0.000 0.242 104 G C 0.219 175.280 174.900 0.268 0.000 1.075 104 G CA 0.030 45.291 45.100 0.269 0.000 0.846 104 G HN 0.582 nan 8.290 nan 0.000 0.445 105 S N -0.381 115.483 115.700 0.272 0.000 2.641 105 S HA 0.437 4.905 4.470 -0.003 0.000 0.261 105 S C 0.798 175.488 174.600 0.150 0.000 1.257 105 S CA -0.068 58.280 58.200 0.247 0.000 0.983 105 S CB 1.760 65.132 63.200 0.287 0.000 0.990 105 S HN 0.158 nan 8.310 nan 0.000 0.572 106 E N 0.193 120.445 120.200 0.087 0.000 2.065 106 E HA 0.062 4.410 4.350 -0.003 0.000 0.191 106 E C -0.052 176.456 176.600 -0.153 0.000 0.960 106 E CA 0.416 56.778 56.400 -0.063 0.000 0.824 106 E CB -0.297 29.309 29.700 -0.157 0.000 0.793 106 E HN 0.734 nan 8.360 nan 0.000 0.459 107 H N 0.773 119.822 119.070 -0.035 0.000 2.629 107 H HA 0.141 4.696 4.556 -0.002 0.000 0.357 107 H C 0.142 175.456 175.328 -0.022 0.000 1.121 107 H CA 0.484 56.486 56.048 -0.077 0.000 1.406 107 H CB 0.940 30.646 29.762 -0.092 0.000 1.456 107 H HN 0.043 nan 8.280 nan 0.000 0.579 108 T N -0.709 113.885 114.554 0.067 0.000 2.907 108 T HA 0.644 4.993 4.350 -0.003 0.000 0.292 108 T C -0.968 173.734 174.700 0.002 0.000 1.043 108 T CA -0.959 61.187 62.100 0.077 0.000 1.003 108 T CB 1.192 70.091 68.868 0.052 0.000 1.084 108 T HN 0.285 nan 8.240 nan 0.000 0.483 109 V N 2.554 122.498 119.914 0.051 0.000 2.443 109 V HA 0.383 4.501 4.120 -0.003 0.000 0.293 109 V C -0.505 175.603 176.094 0.023 0.000 1.021 109 V CA -0.731 61.545 62.300 -0.039 0.000 0.848 109 V CB 1.125 32.937 31.823 -0.018 0.000 0.998 109 V HN 1.133 nan 8.190 nan 0.000 0.424 110 D N 4.249 124.620 120.400 -0.048 0.000 2.689 110 D HA -0.195 4.443 4.640 -0.003 0.000 0.237 110 D C 1.365 177.667 176.300 0.005 0.000 1.148 110 D CA 1.670 55.657 54.000 -0.021 0.000 0.656 110 D CB -0.900 39.904 40.800 0.006 0.000 1.050 110 D HN 1.469 nan 8.370 nan 0.000 0.426 111 G N -1.807 106.990 108.800 -0.005 0.000 2.166 111 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.260 111 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.260 111 G C 0.394 175.317 174.900 0.038 0.000 0.986 111 G CA 0.403 45.504 45.100 0.002 0.000 0.683 111 G HN 0.592 nan 8.290 nan 0.000 0.527 112 V N 0.379 120.347 119.914 0.091 0.000 2.394 112 V HA 0.512 4.631 4.120 -0.003 0.000 0.282 112 V C 0.537 176.785 176.094 0.257 0.000 1.031 112 V CA -0.664 61.720 62.300 0.139 0.000 0.881 112 V CB 1.685 33.579 31.823 0.118 0.000 0.982 112 V HN 0.360 nan 8.190 nan 0.000 0.451 113 K N 3.865 124.411 120.400 0.244 0.000 2.201 113 K HA 0.458 4.776 4.320 -0.003 0.000 0.278 113 K C -1.030 175.784 176.600 0.357 0.000 1.027 113 K CA -0.325 56.160 56.287 0.331 0.000 0.909 113 K CB 0.640 33.296 32.500 0.260 0.000 1.062 113 K HN 0.512 nan 8.250 nan 0.000 0.465 114 Y N 0.716 121.117 120.300 0.167 0.000 2.418 114 Y HA 0.137 4.686 4.550 -0.002 0.000 0.327 114 Y C 1.666 177.651 175.900 0.142 0.000 1.309 114 Y CA -0.448 57.738 58.100 0.144 0.000 1.423 114 Y CB 1.235 39.790 38.460 0.158 0.000 1.423 114 Y HN 0.685 nan 8.280 nan 0.000 0.532 115 S N -0.206 115.659 115.700 0.276 0.000 2.395 115 S HA 0.309 4.777 4.470 -0.003 0.000 0.225 115 S C 0.322 175.104 174.600 0.303 0.000 1.027 115 S CA 0.918 59.243 58.200 0.208 0.000 0.965 115 S CB -0.093 63.198 63.200 0.152 0.000 0.812 115 S HN 0.678 nan 8.310 nan 0.000 0.482 116 A N 0.240 123.276 122.820 0.359 0.000 2.536 116 A HA 0.748 5.066 4.320 -0.003 0.000 0.293 116 A C -1.583 176.234 177.584 0.389 0.000 1.119 116 A CA -0.684 51.606 52.037 0.423 0.000 0.654 116 A CB 1.165 20.463 19.000 0.498 0.000 1.291 116 A HN 0.129 nan 8.150 nan 0.000 0.439 117 E N -0.311 120.130 120.200 0.403 0.000 2.321 117 E HA 0.497 4.845 4.350 -0.003 0.000 0.281 117 E C -2.077 174.659 176.600 0.227 0.000 0.910 117 E CA -0.628 55.948 56.400 0.293 0.000 0.770 117 E CB 1.813 31.640 29.700 0.212 0.000 1.225 117 E HN 0.849 nan 8.360 nan 0.000 0.417 118 L N 4.477 125.793 121.223 0.156 0.000 2.289 118 L HA 0.449 4.788 4.340 -0.003 0.000 0.285 118 L C -1.457 175.406 176.870 -0.012 0.000 1.049 118 L CA 0.016 54.787 54.840 -0.115 0.000 0.804 118 L CB 0.888 42.890 42.059 -0.094 0.000 1.195 118 L HN 0.613 nan 8.230 nan 0.000 0.428 119 H N 3.970 122.919 119.070 -0.202 0.000 2.589 119 H HA 0.583 5.137 4.556 -0.003 0.000 0.335 119 H C -1.091 174.017 175.328 -0.366 0.000 1.019 119 H CA -1.177 54.741 56.048 -0.216 0.000 1.213 119 H CB 1.798 31.406 29.762 -0.257 0.000 1.472 119 H HN 0.433 nan 8.280 nan 0.000 0.508 120 V N 2.953 122.794 119.914 -0.120 0.000 2.350 120 V HA 0.515 4.633 4.120 -0.003 0.000 0.285 120 V C -0.004 175.846 176.094 -0.407 0.000 1.014 120 V CA -0.660 61.492 62.300 -0.247 0.000 0.831 120 V CB 0.962 32.703 31.823 -0.137 0.000 1.000 120 V HN 0.865 nan 8.190 nan 0.000 0.433 121 A N 4.271 126.678 122.820 -0.688 0.000 2.324 121 A HA 0.934 5.253 4.320 -0.003 0.000 0.330 121 A C -0.802 176.235 177.584 -0.911 0.000 1.165 121 A CA -0.406 51.208 52.037 -0.705 0.000 0.813 121 A CB 0.759 19.255 19.000 -0.841 0.000 1.197 121 A HN 0.968 nan 8.150 nan 0.000 0.484 122 H N 0.296 119.341 119.070 -0.041 0.000 2.980 122 H HA 0.667 5.222 4.556 -0.002 0.000 0.367 122 H C -0.905 174.768 175.328 0.575 0.000 1.206 122 H CA -0.631 55.568 56.048 0.252 0.000 1.126 122 H CB 1.154 30.947 29.762 0.051 0.000 1.838 122 H HN 0.896 nan 8.280 nan 0.000 0.552 123 W N 0.759 122.371 121.300 0.519 0.000 2.781 123 W HA 0.438 5.097 4.660 -0.001 0.000 0.345 123 W C -0.812 175.736 176.519 0.048 0.000 1.085 123 W CA -0.876 56.632 57.345 0.272 0.000 1.198 123 W CB 1.165 30.624 29.460 -0.002 0.000 1.423 123 W HN 0.473 nan 8.180 nan 0.000 0.532 124 N N 2.221 120.971 118.700 0.082 0.000 2.498 124 N HA -0.039 4.699 4.740 -0.003 0.000 0.277 124 N C 1.202 176.630 175.510 -0.137 0.000 1.208 124 N CA 0.578 53.303 53.050 -0.541 0.000 1.029 124 N CB 0.591 38.880 38.487 -0.330 0.000 1.403 124 N HN 0.476 nan 8.380 nan 0.000 0.500 125 S N 1.766 117.180 115.700 -0.476 0.000 2.489 125 S HA -0.005 4.463 4.470 -0.003 0.000 0.228 125 S C 1.783 176.250 174.600 -0.223 0.000 0.995 125 S CA 0.452 58.391 58.200 -0.434 0.000 0.934 125 S CB 0.070 62.829 63.200 -0.736 0.000 0.771 125 S HN 0.441 nan 8.310 nan 0.000 0.522 126 A N 2.144 124.789 122.820 -0.293 0.000 1.897 126 A HA 0.130 4.448 4.320 -0.003 0.000 0.215 126 A C 2.233 179.670 177.584 -0.245 0.000 1.181 126 A CA 1.225 53.122 52.037 -0.232 0.000 0.620 126 A CB -0.354 18.504 19.000 -0.236 0.000 0.821 126 A HN 0.516 nan 8.150 nan 0.000 0.443 127 K N -2.275 117.906 120.400 -0.366 0.000 2.284 127 K HA 0.167 4.485 4.320 -0.003 0.000 0.198 127 K C -0.545 175.563 176.600 -0.820 0.000 1.048 127 K CA 0.313 56.218 56.287 -0.635 0.000 0.987 127 K CB 0.139 32.107 32.500 -0.887 0.000 0.800 127 K HN 0.544 nan 8.250 nan 0.000 0.486 128 Y N -1.085 119.245 120.300 0.049 0.000 2.621 128 Y HA 0.112 4.661 4.550 -0.002 0.000 0.334 128 Y C 1.484 177.472 175.900 0.146 0.000 1.074 128 Y CA -1.032 57.112 58.100 0.074 0.000 1.149 128 Y CB 1.483 39.971 38.460 0.046 0.000 1.302 128 Y HN -0.148 nan 8.280 nan 0.000 0.501 129 S N -0.869 114.960 115.700 0.215 0.000 2.439 129 S HA 0.184 4.652 4.470 -0.003 0.000 0.224 129 S C 0.243 174.850 174.600 0.011 0.000 1.029 129 S CA 0.628 58.896 58.200 0.115 0.000 0.946 129 S CB -0.271 62.957 63.200 0.046 0.000 0.797 129 S HN 0.618 nan 8.310 nan 0.000 0.504 130 S N -0.167 115.364 115.700 -0.283 0.000 2.615 130 S HA 0.542 5.011 4.470 -0.003 0.000 0.269 130 S C 0.112 173.955 174.600 -1.262 0.000 1.161 130 S CA -0.512 57.206 58.200 -0.803 0.000 0.817 130 S CB 1.073 64.031 63.200 -0.404 0.000 1.131 130 S HN 0.200 nan 8.310 nan 0.000 0.467 131 L N 1.662 121.833 121.223 -1.755 0.000 2.081 131 L HA 0.042 4.381 4.340 -0.003 0.000 0.212 131 L C 2.563 179.007 176.870 -0.710 0.000 1.080 131 L CA 2.796 56.789 54.840 -1.412 0.000 0.754 131 L CB -1.254 39.931 42.059 -1.456 0.000 0.893 131 L HN 0.976 nan 8.230 nan 0.000 0.433 132 A N -0.686 121.812 122.820 -0.538 0.000 1.892 132 A HA -0.321 3.997 4.320 -0.003 0.000 0.218 132 A C 2.358 179.759 177.584 -0.306 0.000 1.188 132 A CA 2.158 54.000 52.037 -0.325 0.000 0.631 132 A CB -0.839 18.016 19.000 -0.242 0.000 0.822 132 A HN 0.677 nan 8.150 nan 0.000 0.447 133 E N -0.480 119.524 120.200 -0.327 0.000 2.028 133 E HA -0.077 4.272 4.350 -0.003 0.000 0.191 133 E C 2.245 178.567 176.600 -0.463 0.000 0.988 133 E CA 0.940 57.164 56.400 -0.293 0.000 0.799 133 E CB -0.277 29.324 29.700 -0.165 0.000 0.755 133 E HN 0.509 nan 8.360 nan 0.000 0.447 134 A N 1.354 123.861 122.820 -0.522 0.000 1.940 134 A HA -0.166 4.153 4.320 -0.003 0.000 0.219 134 A C 2.396 179.699 177.584 -0.469 0.000 1.176 134 A CA 1.917 53.560 52.037 -0.657 0.000 0.631 134 A CB -0.850 18.037 19.000 -0.187 0.000 0.814 134 A HN 0.425 nan 8.150 nan 0.000 0.446 135 A N 0.030 122.635 122.820 -0.358 0.000 2.084 135 A HA -0.090 4.228 4.320 -0.003 0.000 0.221 135 A C 2.249 179.636 177.584 -0.328 0.000 1.161 135 A CA 2.266 54.172 52.037 -0.217 0.000 0.653 135 A CB -0.657 18.272 19.000 -0.118 0.000 0.802 135 A HN 1.108 nan 8.150 nan 0.000 0.457 136 S N -1.753 113.590 115.700 -0.595 0.000 2.539 136 S HA 0.219 4.687 4.470 -0.003 0.000 0.221 136 S C 0.420 174.755 174.600 -0.441 0.000 0.987 136 S CA -0.533 57.166 58.200 -0.836 0.000 0.929 136 S CB 0.250 62.837 63.200 -1.022 0.000 0.832 136 S HN 0.281 nan 8.310 nan 0.000 0.492 137 K N 1.587 121.752 120.400 -0.391 0.000 2.118 137 K HA 0.591 4.909 4.320 -0.003 0.000 0.264 137 K C 1.307 177.845 176.600 -0.104 0.000 1.000 137 K CA 0.172 56.302 56.287 -0.262 0.000 0.929 137 K CB 0.780 33.022 32.500 -0.431 0.000 1.021 137 K HN 0.126 nan 8.250 nan 0.000 0.463 138 A N 1.781 124.595 122.820 -0.009 0.000 1.940 138 A HA -0.191 4.127 4.320 -0.003 0.000 0.219 138 A C 1.032 178.677 177.584 0.101 0.000 1.176 138 A CA 2.172 54.239 52.037 0.050 0.000 0.631 138 A CB -0.368 18.672 19.000 0.066 0.000 0.814 138 A HN 0.794 nan 8.150 nan 0.000 0.446 139 D N -1.598 118.896 120.400 0.157 0.000 2.424 139 D HA 0.209 4.847 4.640 -0.003 0.000 0.220 139 D C 1.314 177.811 176.300 0.329 0.000 1.150 139 D CA 0.592 54.750 54.000 0.263 0.000 0.831 139 D CB -0.738 40.234 40.800 0.287 0.000 0.981 139 D HN 0.223 nan 8.370 nan 0.000 0.500 140 G N 0.533 109.429 108.800 0.159 0.000 2.402 140 G HA2 0.032 3.990 3.960 -0.003 0.000 0.216 140 G HA3 0.032 3.990 3.960 -0.003 0.000 0.216 140 G C 0.727 175.805 174.900 0.296 0.000 1.162 140 G CA 0.364 45.523 45.100 0.098 0.000 0.777 140 G HN 0.295 nan 8.290 nan 0.000 0.539 141 L N -0.032 121.334 121.223 0.239 0.000 2.354 141 L HA 0.730 5.068 4.340 -0.003 0.000 0.269 141 L C -0.532 176.304 176.870 -0.057 0.000 1.005 141 L CA -1.066 53.900 54.840 0.209 0.000 0.819 141 L CB 2.410 44.533 42.059 0.106 0.000 1.311 141 L HN 0.073 nan 8.230 nan 0.000 0.423 142 A N 2.590 125.271 122.820 -0.233 0.000 2.343 142 A HA 0.802 5.120 4.320 -0.003 0.000 0.308 142 A C -1.011 176.419 177.584 -0.258 0.000 1.092 142 A CA -0.478 51.268 52.037 -0.485 0.000 0.751 142 A CB 1.620 19.924 19.000 -1.159 0.000 1.203 142 A HN 0.378 nan 8.150 nan 0.000 0.452 143 V N 3.986 123.644 119.914 -0.427 0.000 2.531 143 V HA 0.385 4.503 4.120 -0.003 0.000 0.301 143 V C -0.336 175.619 176.094 -0.232 0.000 1.034 143 V CA -0.287 61.754 62.300 -0.431 0.000 0.865 143 V CB 1.627 32.891 31.823 -0.932 0.000 0.995 143 V HN 0.787 nan 8.190 nan 0.000 0.424 144 I N 3.843 124.401 120.570 -0.020 0.000 2.342 144 I HA 0.549 4.717 4.170 -0.003 0.000 0.291 144 I C 0.910 177.149 176.117 0.204 0.000 1.010 144 I CA 0.031 61.375 61.300 0.074 0.000 1.308 144 I CB 1.352 39.400 38.000 0.080 0.000 1.400 144 I HN 0.736 nan 8.210 nan 0.000 0.488 145 G N 5.815 114.809 108.800 0.323 0.000 2.368 145 G HA2 0.590 4.549 3.960 -0.003 0.000 0.320 145 G HA3 0.590 4.549 3.960 -0.003 0.000 0.320 145 G C -0.856 174.203 174.900 0.264 0.000 1.158 145 G CA -0.305 45.066 45.100 0.452 0.000 0.912 145 G HN 0.363 nan 8.290 nan 0.000 0.456 146 V N 3.516 123.571 119.914 0.236 0.000 2.487 146 V HA 0.391 4.509 4.120 -0.003 0.000 0.298 146 V C 0.129 176.327 176.094 0.174 0.000 1.028 146 V CA -0.727 61.674 62.300 0.168 0.000 0.860 146 V CB 1.507 33.413 31.823 0.139 0.000 0.991 146 V HN 0.626 nan 8.190 nan 0.000 0.427 147 L N 5.392 126.681 121.223 0.110 0.000 2.349 147 L HA 0.545 4.883 4.340 -0.003 0.000 0.275 147 L C -0.100 176.885 176.870 0.192 0.000 1.115 147 L CA 0.019 54.892 54.840 0.054 0.000 0.820 147 L CB 0.865 42.723 42.059 -0.335 0.000 1.135 147 L HN 0.516 nan 8.230 nan 0.000 0.445 148 M N 3.940 123.719 119.600 0.299 0.000 2.243 148 M HA 0.413 4.891 4.480 -0.003 0.000 0.324 148 M C -0.598 175.919 176.300 0.361 0.000 1.031 148 M CA -0.362 55.129 55.300 0.319 0.000 0.949 148 M CB 2.075 34.874 32.600 0.332 0.000 1.615 148 M HN 0.378 nan 8.290 nan 0.000 0.430 149 K N 2.342 122.911 120.400 0.282 0.000 2.274 149 K HA 0.493 4.811 4.320 -0.003 0.000 0.262 149 K C -1.030 175.631 176.600 0.102 0.000 0.961 149 K CA -0.637 55.764 56.287 0.191 0.000 0.833 149 K CB 2.004 34.611 32.500 0.178 0.000 1.102 149 K HN 0.582 nan 8.250 nan 0.000 0.436 150 V N 4.508 124.454 119.914 0.054 0.000 2.540 150 V HA 0.390 4.508 4.120 -0.003 0.000 0.297 150 V C 0.448 176.545 176.094 0.005 0.000 1.024 150 V CA 1.848 64.159 62.300 0.017 0.000 1.105 150 V CB 0.225 32.043 31.823 -0.008 0.000 0.938 150 V HN 1.063 nan 8.190 nan 0.000 0.482 151 G N 5.817 114.619 108.800 0.004 0.000 2.649 151 G HA2 0.147 4.106 3.960 -0.003 0.000 0.078 151 G HA3 0.147 4.106 3.960 -0.003 0.000 0.078 151 G C -0.471 174.428 174.900 -0.001 0.000 1.110 151 G CA -0.537 44.564 45.100 0.002 0.000 1.269 151 G HN 0.549 nan 8.290 nan 0.000 0.581 152 E N 1.143 121.349 120.200 0.009 0.000 2.383 152 E HA 0.499 4.847 4.350 -0.003 0.000 0.264 152 E C 0.648 177.251 176.600 0.005 0.000 1.050 152 E CA 0.196 56.599 56.400 0.006 0.000 0.896 152 E CB 1.460 31.168 29.700 0.013 0.000 0.982 152 E HN 0.712 nan 8.360 nan 0.000 0.424 153 A N 3.254 126.071 122.820 -0.005 0.000 2.498 153 A HA -0.001 4.317 4.320 -0.003 0.000 0.239 153 A C 0.430 178.021 177.584 0.012 0.000 1.068 153 A CA -0.147 51.883 52.037 -0.011 0.000 0.766 153 A CB 0.025 19.014 19.000 -0.019 0.000 1.003 153 A HN 0.492 nan 8.150 nan 0.000 0.497 154 N N 2.453 121.164 118.700 0.019 0.000 2.476 154 N HA 0.348 5.087 4.740 -0.003 0.000 0.257 154 N C -2.019 173.526 175.510 0.057 0.000 0.970 154 N CA -2.366 50.715 53.050 0.052 0.000 0.938 154 N CB 1.645 40.179 38.487 0.078 0.000 1.144 154 N HN 0.225 nan 8.380 nan 0.000 0.500 155 P HA -0.070 nan 4.420 nan 0.000 0.226 155 P C 0.483 177.846 177.300 0.105 0.000 1.153 155 P CA 1.001 64.140 63.100 0.066 0.000 0.777 155 P CB 0.408 32.139 31.700 0.052 0.000 0.794 156 K N -0.174 120.303 120.400 0.128 0.000 2.283 156 K HA 0.004 4.322 4.320 -0.003 0.000 0.202 156 K C 1.948 178.707 176.600 0.266 0.000 1.048 156 K CA 0.806 57.208 56.287 0.191 0.000 0.948 156 K CB -0.413 32.190 32.500 0.172 0.000 0.742 156 K HN 0.283 nan 8.250 nan 0.000 0.458 157 L N 0.776 122.127 121.223 0.214 0.000 2.418 157 L HA -0.088 4.250 4.340 -0.003 0.000 0.218 157 L C 2.509 179.480 176.870 0.168 0.000 1.125 157 L CA 0.323 55.298 54.840 0.225 0.000 0.835 157 L CB -0.219 41.919 42.059 0.132 0.000 0.953 157 L HN 0.130 nan 8.230 nan 0.000 0.454 158 Q N 1.294 121.173 119.800 0.130 0.000 2.062 158 Q HA -0.262 4.076 4.340 -0.003 0.000 0.209 158 Q C 2.070 178.132 176.000 0.104 0.000 0.996 158 Q CA 1.943 57.799 55.803 0.088 0.000 0.859 158 Q CB -0.058 28.723 28.738 0.072 0.000 0.920 158 Q HN 0.273 nan 8.270 nan 0.000 0.415 159 K N -0.920 119.572 120.400 0.153 0.000 2.113 159 K HA -0.142 4.176 4.320 -0.003 0.000 0.208 159 K C 1.981 178.699 176.600 0.196 0.000 1.047 159 K CA 1.519 57.893 56.287 0.145 0.000 0.928 159 K CB -0.159 32.419 32.500 0.131 0.000 0.716 159 K HN 0.129 nan 8.250 nan 0.000 0.446 160 V N 1.612 121.636 119.914 0.183 0.000 2.379 160 V HA -0.194 3.924 4.120 -0.003 0.000 0.245 160 V C 2.189 178.286 176.094 0.005 0.000 1.044 160 V CA 1.369 63.745 62.300 0.127 0.000 1.036 160 V CB -0.363 31.625 31.823 0.274 0.000 0.664 160 V HN 0.246 nan 8.190 nan 0.000 0.453 161 L N -0.194 121.046 121.223 0.027 0.000 2.046 161 L HA -0.165 4.173 4.340 -0.003 0.000 0.208 161 L C 2.407 179.238 176.870 -0.064 0.000 1.077 161 L CA 1.551 56.358 54.840 -0.055 0.000 0.747 161 L CB -0.818 41.200 42.059 -0.068 0.000 0.896 161 L HN 0.319 nan 8.230 nan 0.000 0.432 162 D N 0.506 120.900 120.400 -0.010 0.000 2.123 162 D HA -0.175 4.463 4.640 -0.003 0.000 0.196 162 D C 2.243 178.532 176.300 -0.018 0.000 0.992 162 D CA 1.558 55.552 54.000 -0.010 0.000 0.833 162 D CB -0.096 40.714 40.800 0.017 0.000 0.954 162 D HN 0.319 nan 8.370 nan 0.000 0.455 163 A N 0.910 123.738 122.820 0.014 0.000 2.024 163 A HA -0.133 4.185 4.320 -0.003 0.000 0.220 163 A C 2.366 179.885 177.584 -0.110 0.000 1.164 163 A CA 0.761 52.802 52.037 0.007 0.000 0.643 163 A CB -0.736 18.328 19.000 0.108 0.000 0.806 163 A HN 0.233 nan 8.150 nan 0.000 0.451 164 L N -0.899 120.209 121.223 -0.191 0.000 2.127 164 L HA -0.236 4.102 4.340 -0.003 0.000 0.211 164 L C 2.737 179.510 176.870 -0.163 0.000 1.089 164 L CA 1.122 55.807 54.840 -0.258 0.000 0.757 164 L CB -0.671 41.200 42.059 -0.314 0.000 0.899 164 L HN 0.423 nan 8.230 nan 0.000 0.434 165 Q N 0.042 119.775 119.800 -0.112 0.000 2.181 165 Q HA -0.174 4.165 4.340 -0.003 0.000 0.205 165 Q C 2.269 178.227 176.000 -0.070 0.000 0.980 165 Q CA 1.765 57.520 55.803 -0.080 0.000 0.862 165 Q CB -0.174 28.529 28.738 -0.059 0.000 0.905 165 Q HN 0.566 nan 8.270 nan 0.000 0.429 166 A N 0.615 123.394 122.820 -0.068 0.000 2.208 166 A HA 0.057 4.376 4.320 -0.003 0.000 0.209 166 A C 1.483 179.030 177.584 -0.063 0.000 1.161 166 A CA 0.204 52.209 52.037 -0.053 0.000 0.782 166 A CB -0.136 18.844 19.000 -0.033 0.000 0.816 166 A HN 0.410 nan 8.150 nan 0.000 0.477 167 I N -4.293 116.223 120.570 -0.090 0.000 3.061 167 I HA 0.469 4.637 4.170 -0.003 0.000 0.341 167 I C 0.821 176.882 176.117 -0.093 0.000 1.457 167 I CA -0.487 60.759 61.300 -0.091 0.000 0.921 167 I CB 0.692 38.624 38.000 -0.113 0.000 1.845 167 I HN -0.094 nan 8.210 nan 0.000 0.535 168 K N 1.996 122.351 120.400 -0.075 0.000 2.097 168 K HA 0.004 4.323 4.320 -0.003 0.000 0.206 168 K C 0.842 177.412 176.600 -0.050 0.000 1.049 168 K CA 2.205 58.453 56.287 -0.065 0.000 0.933 168 K CB -0.173 32.294 32.500 -0.055 0.000 0.717 168 K HN 0.737 nan 8.250 nan 0.000 0.442 169 T N -2.425 112.101 114.554 -0.046 0.000 2.940 169 T HA 0.369 4.717 4.350 -0.003 0.000 0.288 169 T C -0.581 174.090 174.700 -0.048 0.000 1.045 169 T CA -1.096 60.980 62.100 -0.040 0.000 1.018 169 T CB 1.319 70.167 68.868 -0.033 0.000 1.151 169 T HN 0.038 nan 8.240 nan 0.000 0.529 170 K N 0.028 120.397 120.400 -0.051 0.000 2.511 170 K HA 0.333 4.652 4.320 -0.003 0.000 0.280 170 K C 1.460 178.026 176.600 -0.057 0.000 1.008 170 K CA 1.551 57.799 56.287 -0.065 0.000 1.050 170 K CB -0.540 31.921 32.500 -0.065 0.000 0.889 170 K HN 1.092 nan 8.250 nan 0.000 0.484 171 G N 2.824 111.584 108.800 -0.066 0.000 2.199 171 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.254 171 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.254 171 G C -0.212 174.662 174.900 -0.043 0.000 0.982 171 G CA 0.013 45.083 45.100 -0.050 0.000 0.632 171 G HN 0.534 nan 8.290 nan 0.000 0.529 172 K N 0.776 121.148 120.400 -0.047 0.000 2.237 172 K HA 0.493 4.812 4.320 -0.003 0.000 0.270 172 K C 0.718 177.292 176.600 -0.043 0.000 1.015 172 K CA 0.047 56.309 56.287 -0.042 0.000 0.949 172 K CB 1.083 33.555 32.500 -0.045 0.000 0.976 172 K HN 0.780 nan 8.250 nan 0.000 0.472 173 R N -0.728 119.752 120.500 -0.033 0.000 2.771 173 R HA 0.787 5.125 4.340 -0.003 0.000 0.274 173 R C -1.541 174.747 176.300 -0.020 0.000 0.987 173 R CA -1.013 55.070 56.100 -0.029 0.000 0.908 173 R CB 1.809 32.098 30.300 -0.018 0.000 1.213 173 R HN 0.511 nan 8.270 nan 0.000 0.468 174 A N 2.181 124.994 122.820 -0.012 0.000 2.520 174 A HA 0.683 5.001 4.320 -0.003 0.000 0.298 174 A C -2.821 174.789 177.584 0.043 0.000 1.051 174 A CA -2.034 50.009 52.037 0.010 0.000 0.690 174 A CB 1.661 20.667 19.000 0.010 0.000 1.281 174 A HN 0.590 nan 8.150 nan 0.000 0.402 175 P HA 0.356 nan 4.420 nan 0.000 0.267 175 P C -1.014 176.365 177.300 0.132 0.000 1.200 175 P CA 0.435 63.570 63.100 0.059 0.000 0.772 175 P CB 0.139 31.857 31.700 0.030 0.000 0.855 176 F N 2.347 122.257 119.950 -0.067 0.000 2.941 176 F HA 0.387 4.912 4.527 -0.003 0.000 0.359 176 F C -0.515 175.255 175.800 -0.051 0.000 1.231 176 F CA -0.004 57.950 58.000 -0.077 0.000 1.089 176 F CB 0.914 39.833 39.000 -0.134 0.000 1.407 176 F HN 0.321 nan 8.300 nan 0.000 0.538 177 T N 0.813 115.194 114.554 -0.289 0.000 2.888 177 T HA 0.411 4.759 4.350 -0.003 0.000 0.288 177 T C -0.299 174.334 174.700 -0.111 0.000 1.063 177 T CA -0.927 61.095 62.100 -0.131 0.000 1.010 177 T CB 1.570 70.408 68.868 -0.049 0.000 1.214 177 T HN 0.502 nan 8.240 nan 0.000 0.533 178 N N 0.127 118.842 118.700 0.025 0.000 2.688 178 N HA -0.164 4.574 4.740 -0.003 0.000 0.258 178 N C -1.282 174.320 175.510 0.154 0.000 1.016 178 N CA 0.671 53.766 53.050 0.074 0.000 0.747 178 N CB -1.270 37.236 38.487 0.031 0.000 0.895 178 N HN 0.694 nan 8.380 nan 0.000 0.543 179 F N 0.772 120.764 119.950 0.070 0.000 2.574 179 F HA 0.309 4.835 4.527 -0.002 0.000 0.313 179 F C -0.953 175.034 175.800 0.313 0.000 1.130 179 F CA -1.163 56.930 58.000 0.155 0.000 0.936 179 F CB 1.484 40.582 39.000 0.164 0.000 1.219 179 F HN -0.103 nan 8.300 nan 0.000 0.445 180 D N 7.928 128.098 120.400 -0.383 0.000 2.441 180 D HA 0.377 5.016 4.640 -0.003 0.000 0.231 180 D C -1.946 174.015 176.300 -0.565 0.000 1.073 180 D CA -2.581 51.261 54.000 -0.264 0.000 0.850 180 D CB 2.003 42.720 40.800 -0.138 0.000 1.062 180 D HN 0.244 nan 8.370 nan 0.000 0.524 181 P HA -0.115 nan 4.420 nan 0.000 0.230 181 P C 1.086 178.313 177.300 -0.122 0.000 1.158 181 P CA 0.529 63.486 63.100 -0.238 0.000 0.769 181 P CB 0.136 31.662 31.700 -0.291 0.000 0.807 182 S N -0.256 115.482 115.700 0.062 0.000 2.474 182 S HA -0.114 4.354 4.470 -0.003 0.000 0.235 182 S C 1.876 176.459 174.600 -0.028 0.000 0.997 182 S CA 1.618 59.866 58.200 0.081 0.000 0.949 182 S CB -1.914 61.320 63.200 0.057 0.000 0.766 182 S HN 0.332 nan 8.310 nan 0.000 0.517 183 T N 0.636 115.127 114.554 -0.105 0.000 2.962 183 T HA 0.122 4.470 4.350 -0.003 0.000 0.270 183 T C 1.598 176.298 174.700 -0.001 0.000 1.088 183 T CA 0.901 62.954 62.100 -0.079 0.000 1.127 183 T CB -0.705 68.071 68.868 -0.153 0.000 0.883 183 T HN 0.475 nan 8.240 nan 0.000 0.493 184 L N 0.017 121.240 121.223 0.001 0.000 2.509 184 L HA 0.362 4.700 4.340 -0.003 0.000 0.222 184 L C 0.879 177.780 176.870 0.053 0.000 1.123 184 L CA -0.041 54.834 54.840 0.059 0.000 0.856 184 L CB -0.443 41.636 42.059 0.034 0.000 0.985 184 L HN 0.234 nan 8.230 nan 0.000 0.456 185 L N 0.570 121.810 121.223 0.028 0.000 2.439 185 L HA 0.276 4.614 4.340 -0.003 0.000 0.261 185 L C -1.713 175.179 176.870 0.036 0.000 1.153 185 L CA -1.980 52.881 54.840 0.035 0.000 0.808 185 L CB -0.238 41.834 42.059 0.022 0.000 1.126 185 L HN -0.140 nan 8.230 nan 0.000 0.460 186 P HA 0.016 nan 4.420 nan 0.000 0.271 186 P C 0.400 177.704 177.300 0.007 0.000 1.244 186 P CA -0.361 62.755 63.100 0.028 0.000 0.793 186 P CB 0.594 32.308 31.700 0.024 0.000 0.984 187 S N -0.677 115.023 115.700 -0.000 0.000 2.383 187 S HA -0.058 4.411 4.470 -0.003 0.000 0.227 187 S C 1.039 175.623 174.600 -0.026 0.000 1.026 187 S CA 0.809 59.001 58.200 -0.012 0.000 0.981 187 S CB -0.804 62.390 63.200 -0.010 0.000 0.818 187 S HN 0.684 nan 8.310 nan 0.000 0.472 188 S N 0.412 116.090 115.700 -0.038 0.000 2.475 188 S HA 0.603 5.071 4.470 -0.003 0.000 0.298 188 S C -0.129 174.441 174.600 -0.050 0.000 1.119 188 S CA -0.981 57.184 58.200 -0.058 0.000 1.085 188 S CB 1.199 64.341 63.200 -0.096 0.000 1.028 188 S HN 0.379 nan 8.310 nan 0.000 0.489 189 L N 2.478 123.685 121.223 -0.026 0.000 2.984 189 L HA 0.352 4.690 4.340 -0.003 0.000 0.246 189 L C -0.095 176.840 176.870 0.110 0.000 1.268 189 L CA -0.433 54.424 54.840 0.028 0.000 1.054 189 L CB -0.182 41.892 42.059 0.025 0.000 1.393 189 L HN 0.642 nan 8.230 nan 0.000 0.532 190 D N 1.802 122.171 120.400 -0.051 0.000 2.443 190 D HA 0.254 4.892 4.640 -0.003 0.000 0.239 190 D C -0.269 175.971 176.300 -0.100 0.000 1.136 190 D CA 0.856 54.752 54.000 -0.174 0.000 0.879 190 D CB 1.028 41.478 40.800 -0.583 0.000 1.195 190 D HN 0.046 nan 8.370 nan 0.000 0.443 191 F N -1.050 118.844 119.950 -0.093 0.000 2.711 191 F HA 0.594 5.118 4.527 -0.005 0.000 0.313 191 F C -1.679 174.068 175.800 -0.089 0.000 1.141 191 F CA -1.369 56.557 58.000 -0.123 0.000 0.941 191 F CB 1.074 40.058 39.000 -0.026 0.000 1.349 191 F HN 0.141 nan 8.300 nan 0.000 0.464 192 W N 0.768 122.289 121.300 0.368 0.000 2.627 192 W HA 0.641 5.300 4.660 -0.002 0.000 0.339 192 W C -0.680 176.073 176.519 0.391 0.000 1.058 192 W CA -0.806 56.682 57.345 0.239 0.000 1.223 192 W CB 2.097 31.666 29.460 0.182 0.000 1.389 192 W HN 0.739 nan 8.180 nan 0.000 0.541 193 T N 2.580 117.457 114.554 0.538 0.000 2.912 193 T HA 0.664 5.013 4.350 -0.003 0.000 0.299 193 T C -1.679 173.249 174.700 0.380 0.000 1.052 193 T CA -0.234 62.103 62.100 0.394 0.000 0.996 193 T CB 1.265 70.307 68.868 0.290 0.000 1.070 193 T HN 0.306 nan 8.240 nan 0.000 0.465 194 Y N 1.803 122.243 120.300 0.234 0.000 2.609 194 Y HA 0.783 5.332 4.550 -0.003 0.000 0.336 194 Y C -3.236 172.809 175.900 0.242 0.000 1.129 194 Y CA -2.828 55.385 58.100 0.188 0.000 1.040 194 Y CB 0.599 39.146 38.460 0.144 0.000 1.310 194 Y HN 0.385 nan 8.280 nan 0.000 0.460 195 P HA 0.506 nan 4.420 nan 0.000 0.282 195 P C -0.329 177.142 177.300 0.285 0.000 1.262 195 P CA 0.397 63.597 63.100 0.167 0.000 0.773 195 P CB 1.644 33.448 31.700 0.174 0.000 0.879 196 G N 1.363 110.303 108.800 0.233 0.000 2.871 196 G HA2 0.649 4.608 3.960 -0.003 0.000 0.282 196 G HA3 0.649 4.608 3.960 -0.003 0.000 0.282 196 G C -1.066 174.034 174.900 0.333 0.000 1.212 196 G CA -0.399 44.949 45.100 0.413 0.000 0.812 196 G HN 0.630 nan 8.290 nan 0.000 0.547 197 S N -1.521 114.429 115.700 0.416 0.000 2.732 197 S HA 0.731 5.199 4.470 -0.003 0.000 0.293 197 S C -0.402 174.375 174.600 0.296 0.000 1.159 197 S CA -0.764 57.595 58.200 0.265 0.000 0.847 197 S CB 1.013 64.313 63.200 0.167 0.000 1.169 197 S HN 0.635 nan 8.310 nan 0.000 0.501 198 L N 1.472 122.747 121.223 0.087 0.000 2.461 198 L HA 0.247 4.586 4.340 -0.003 0.000 0.272 198 L C 1.613 178.458 176.870 -0.042 0.000 1.197 198 L CA 0.099 54.911 54.840 -0.046 0.000 0.836 198 L CB 0.645 42.546 42.059 -0.263 0.000 1.105 198 L HN 1.079 nan 8.230 nan 0.000 0.477 199 T N -2.523 112.007 114.554 -0.041 0.000 3.163 199 T HA 0.193 4.541 4.350 -0.003 0.000 0.252 199 T C -0.069 174.697 174.700 0.110 0.000 1.056 199 T CA -0.234 61.916 62.100 0.084 0.000 0.947 199 T CB -0.491 68.470 68.868 0.155 0.000 1.016 199 T HN 0.814 nan 8.240 nan 0.000 0.554 200 H N -3.045 115.891 119.070 -0.222 0.000 3.014 200 H HA 0.635 5.190 4.556 -0.003 0.000 0.337 200 H C -3.512 171.054 175.328 -1.270 0.000 1.320 200 H CA -2.463 53.017 56.048 -0.946 0.000 1.128 200 H CB -0.214 28.998 29.762 -0.917 0.000 1.862 200 H HN -0.218 nan 8.280 nan 0.000 0.536 201 P HA -0.053 nan 4.420 nan 0.000 0.264 201 P C -1.701 174.900 177.300 -1.165 0.000 1.179 201 P CA -0.708 61.282 63.100 -1.850 0.000 0.763 201 P CB 0.353 30.436 31.700 -2.694 0.000 0.806 202 P HA 0.018 nan 4.420 nan 0.000 0.242 202 P C 0.353 177.061 177.300 -0.987 0.000 1.197 202 P CA 0.378 62.801 63.100 -1.129 0.000 0.765 202 P CB -0.049 30.982 31.700 -1.114 0.000 0.936 203 L N -3.674 117.068 121.223 -0.802 0.000 4.001 203 L HA -0.237 4.101 4.340 -0.003 0.000 0.413 203 L C -0.137 176.608 176.870 -0.207 0.000 1.185 203 L CA 0.039 54.613 54.840 -0.444 0.000 0.963 203 L CB -2.792 39.050 42.059 -0.361 0.000 1.976 203 L HN 0.030 nan 8.230 nan 0.000 0.939 204 Y N 1.080 121.296 120.300 -0.140 0.000 2.805 204 Y HA 0.004 4.553 4.550 -0.003 0.000 0.337 204 Y C 1.558 177.437 175.900 -0.035 0.000 1.252 204 Y CA -0.137 57.916 58.100 -0.079 0.000 1.515 204 Y CB 0.134 38.537 38.460 -0.094 0.000 1.305 204 Y HN 0.153 nan 8.280 nan 0.000 0.600 205 E N 1.006 121.315 120.200 0.182 0.000 2.201 205 E HA 0.134 4.482 4.350 -0.003 0.000 0.272 205 E C 0.192 176.846 176.600 0.091 0.000 1.228 205 E CA 0.025 56.502 56.400 0.129 0.000 1.305 205 E CB -0.057 29.713 29.700 0.117 0.000 1.381 205 E HN 0.583 nan 8.360 nan 0.000 0.475 206 S N -0.956 114.793 115.700 0.082 0.000 2.629 206 S HA 0.169 4.637 4.470 -0.003 0.000 0.236 206 S C 0.367 174.972 174.600 0.009 0.000 1.010 206 S CA -0.461 57.758 58.200 0.031 0.000 0.981 206 S CB 0.445 63.640 63.200 -0.010 0.000 0.919 206 S HN 0.045 nan 8.310 nan 0.000 0.514 207 V N 2.168 122.069 119.914 -0.022 0.000 2.513 207 V HA 0.503 4.622 4.120 -0.003 0.000 0.299 207 V C -0.218 175.754 176.094 -0.203 0.000 1.035 207 V CA -0.469 61.709 62.300 -0.203 0.000 0.889 207 V CB 1.588 33.135 31.823 -0.461 0.000 0.988 207 V HN 0.341 nan 8.190 nan 0.000 0.440 208 T N 4.114 118.531 114.554 -0.228 0.000 2.781 208 T HA 0.333 4.681 4.350 -0.003 0.000 0.305 208 T C -0.593 173.930 174.700 -0.295 0.000 1.001 208 T CA -0.124 61.895 62.100 -0.134 0.000 0.950 208 T CB 0.126 69.053 68.868 0.098 0.000 0.955 208 T HN 0.564 nan 8.240 nan 0.000 0.471 209 W N 3.617 124.745 121.300 -0.286 0.000 2.272 209 W HA 0.479 5.138 4.660 -0.003 0.000 0.318 209 W C -0.052 176.364 176.519 -0.172 0.000 1.255 209 W CA -0.959 56.199 57.345 -0.311 0.000 1.200 209 W CB 0.613 29.684 29.460 -0.649 0.000 1.170 209 W HN 0.334 nan 8.180 nan 0.000 0.549 210 I N 6.531 127.176 120.570 0.125 0.000 2.464 210 I HA 0.183 4.351 4.170 -0.003 0.000 0.277 210 I C -0.627 175.607 176.117 0.195 0.000 1.040 210 I CA -1.199 60.137 61.300 0.059 0.000 1.153 210 I CB -0.034 37.828 38.000 -0.231 0.000 1.274 210 I HN 0.184 nan 8.210 nan 0.000 0.469 211 I N 4.581 125.342 120.570 0.318 0.000 2.315 211 I HA 0.250 4.418 4.170 -0.003 0.000 0.291 211 I C 0.588 176.894 176.117 0.315 0.000 1.006 211 I CA -0.438 61.045 61.300 0.304 0.000 1.265 211 I CB 1.119 39.292 38.000 0.288 0.000 1.387 211 I HN 0.399 nan 8.210 nan 0.000 0.475 212 C N 6.208 125.629 119.300 0.201 0.000 2.601 212 C HA 0.081 4.539 4.460 -0.003 0.000 0.409 212 C C 2.178 177.191 174.990 0.039 0.000 1.293 212 C CA -0.504 58.576 59.018 0.103 0.000 2.101 212 C CB 0.535 28.319 27.740 0.073 0.000 2.639 212 C HN 0.859 nan 8.230 nan 0.000 0.592 213 K N 1.398 121.668 120.400 -0.217 0.000 2.097 213 K HA -0.058 4.260 4.320 -0.003 0.000 0.205 213 K C 0.515 177.049 176.600 -0.110 0.000 1.050 213 K CA 1.262 57.285 56.287 -0.440 0.000 0.938 213 K CB 0.154 32.161 32.500 -0.822 0.000 0.718 213 K HN 0.671 nan 8.250 nan 0.000 0.442 214 E N 1.785 121.933 120.200 -0.087 0.000 2.249 214 E HA 0.066 4.415 4.350 -0.003 0.000 0.280 214 E C -0.351 176.283 176.600 0.057 0.000 1.016 214 E CA -0.169 56.225 56.400 -0.010 0.000 0.830 214 E CB 1.777 31.458 29.700 -0.031 0.000 1.081 214 E HN 0.292 nan 8.360 nan 0.000 0.395 215 S N 2.341 118.107 115.700 0.110 0.000 2.713 215 S HA 0.719 5.187 4.470 -0.003 0.000 0.283 215 S C 0.544 175.228 174.600 0.140 0.000 1.161 215 S CA -0.888 57.401 58.200 0.149 0.000 0.999 215 S CB 0.844 64.198 63.200 0.257 0.000 1.039 215 S HN 0.491 nan 8.310 nan 0.000 0.548 216 I N -0.882 119.784 120.570 0.160 0.000 2.863 216 I HA 0.729 4.897 4.170 -0.003 0.000 0.311 216 I C 0.087 176.299 176.117 0.158 0.000 1.026 216 I CA -1.038 60.348 61.300 0.144 0.000 1.077 216 I CB 2.015 40.106 38.000 0.152 0.000 1.262 216 I HN 0.792 nan 8.210 nan 0.000 0.461 217 S N 2.574 118.349 115.700 0.126 0.000 2.707 217 S HA 0.811 5.279 4.470 -0.003 0.000 0.276 217 S C -0.406 174.256 174.600 0.104 0.000 1.179 217 S CA -0.538 57.726 58.200 0.107 0.000 0.992 217 S CB 1.902 65.145 63.200 0.072 0.000 1.030 217 S HN 1.018 nan 8.310 nan 0.000 0.554 218 V N 0.438 120.392 119.914 0.066 0.000 3.106 218 V HA 0.594 4.712 4.120 -0.003 0.000 0.280 218 V C -0.682 175.401 176.094 -0.018 0.000 1.525 218 V CA -0.021 62.291 62.300 0.019 0.000 0.999 218 V CB 1.871 33.711 31.823 0.027 0.000 1.186 218 V HN 1.517 nan 8.190 nan 0.000 0.448 219 S N 3.298 118.959 115.700 -0.066 0.000 2.722 219 S HA 0.530 4.999 4.470 -0.003 0.000 0.292 219 S C 1.089 175.625 174.600 -0.108 0.000 1.135 219 S CA 0.182 58.340 58.200 -0.070 0.000 1.003 219 S CB 1.627 64.788 63.200 -0.065 0.000 1.067 219 S HN 1.015 nan 8.310 nan 0.000 0.546 220 S N 0.895 116.543 115.700 -0.086 0.000 2.374 220 S HA -0.126 4.342 4.470 -0.003 0.000 0.227 220 S C 1.722 176.241 174.600 -0.136 0.000 1.037 220 S CA 1.581 59.725 58.200 -0.094 0.000 1.024 220 S CB -0.566 62.595 63.200 -0.065 0.000 0.861 220 S HN 0.755 nan 8.310 nan 0.000 0.456 221 E N 1.154 121.275 120.200 -0.131 0.000 2.152 221 E HA -0.037 4.311 4.350 -0.003 0.000 0.192 221 E C 2.203 178.667 176.600 -0.228 0.000 0.983 221 E CA 0.691 57.002 56.400 -0.149 0.000 0.818 221 E CB -0.333 29.300 29.700 -0.112 0.000 0.758 221 E HN 0.590 nan 8.360 nan 0.000 0.467 222 Q N 0.013 119.657 119.800 -0.261 0.000 2.050 222 Q HA -0.059 4.279 4.340 -0.003 0.000 0.202 222 Q C 2.358 177.936 176.000 -0.704 0.000 0.980 222 Q CA 0.980 56.533 55.803 -0.416 0.000 0.840 222 Q CB -0.087 28.441 28.738 -0.350 0.000 0.898 222 Q HN 0.253 nan 8.270 nan 0.000 0.424 223 L N 0.013 120.883 121.223 -0.588 0.000 2.093 223 L HA -0.160 4.178 4.340 -0.003 0.000 0.208 223 L C 2.495 179.059 176.870 -0.511 0.000 1.085 223 L CA 0.820 55.277 54.840 -0.639 0.000 0.755 223 L CB -0.606 41.292 42.059 -0.269 0.000 0.904 223 L HN 0.222 nan 8.230 nan 0.000 0.435 224 A N -0.403 122.220 122.820 -0.328 0.000 1.978 224 A HA -0.275 4.043 4.320 -0.003 0.000 0.220 224 A C 2.218 179.648 177.584 -0.257 0.000 1.170 224 A CA 1.681 53.583 52.037 -0.225 0.000 0.636 224 A CB -0.447 18.462 19.000 -0.151 0.000 0.810 224 A HN 0.505 nan 8.150 nan 0.000 0.448 225 Q N -1.561 118.031 119.800 -0.345 0.000 2.119 225 Q HA -0.133 4.205 4.340 -0.003 0.000 0.201 225 Q C 1.815 177.662 176.000 -0.254 0.000 0.972 225 Q CA 1.341 56.964 55.803 -0.299 0.000 0.847 225 Q CB -0.269 28.280 28.738 -0.315 0.000 0.903 225 Q HN 0.695 nan 8.270 nan 0.000 0.433 226 F N 0.686 120.326 119.950 -0.517 0.000 2.102 226 F HA -0.120 4.405 4.527 -0.003 0.000 0.298 226 F C 2.277 177.685 175.800 -0.653 0.000 1.105 226 F CA 1.107 58.613 58.000 -0.825 0.000 1.239 226 F CB -0.655 37.288 39.000 -1.763 0.000 0.991 226 F HN -0.005 nan 8.300 nan 0.000 0.474 227 R N -0.206 120.074 120.500 -0.366 0.000 2.193 227 R HA -0.086 4.252 4.340 -0.003 0.000 0.229 227 R C 2.038 178.328 176.300 -0.017 0.000 1.110 227 R CA 1.167 57.206 56.100 -0.102 0.000 0.988 227 R CB -0.213 30.051 30.300 -0.061 0.000 0.871 227 R HN 0.150 nan 8.270 nan 0.000 0.458 228 S N 0.323 115.981 115.700 -0.069 0.000 2.496 228 S HA 0.078 4.546 4.470 -0.003 0.000 0.224 228 S C 0.752 175.339 174.600 -0.021 0.000 0.996 228 S CA 0.146 58.320 58.200 -0.043 0.000 0.927 228 S CB 0.078 63.234 63.200 -0.073 0.000 0.774 228 S HN 0.160 nan 8.310 nan 0.000 0.524 229 L N 1.613 122.834 121.223 -0.003 0.000 2.476 229 L HA 0.249 4.587 4.340 -0.003 0.000 0.264 229 L C -0.097 176.794 176.870 0.035 0.000 1.224 229 L CA -0.077 54.769 54.840 0.009 0.000 0.821 229 L CB 0.156 42.243 42.059 0.047 0.000 1.101 229 L HN 0.132 nan 8.230 nan 0.000 0.488 230 L N 0.443 121.674 121.223 0.013 0.000 2.334 230 L HA 0.316 4.654 4.340 -0.003 0.000 0.276 230 L C 0.745 177.614 176.870 -0.003 0.000 1.014 230 L CA -0.342 54.503 54.840 0.008 0.000 0.815 230 L CB 1.822 43.877 42.059 -0.007 0.000 1.268 230 L HN 0.591 nan 8.230 nan 0.000 0.428 231 S N 0.073 115.770 115.700 -0.005 0.000 2.528 231 S HA 0.013 4.481 4.470 -0.003 0.000 0.219 231 S C 0.602 175.181 174.600 -0.036 0.000 0.985 231 S CA -0.189 57.995 58.200 -0.028 0.000 0.914 231 S CB -0.342 62.843 63.200 -0.025 0.000 0.776 231 S HN 0.784 nan 8.310 nan 0.000 0.526 232 N N 1.901 120.585 118.700 -0.025 0.000 2.493 232 N HA 0.252 4.990 4.740 -0.003 0.000 0.275 232 N C 0.074 175.566 175.510 -0.030 0.000 1.186 232 N CA -0.480 52.554 53.050 -0.026 0.000 0.978 232 N CB 1.120 39.597 38.487 -0.017 0.000 1.184 232 N HN 0.074 nan 8.380 nan 0.000 0.487 233 V N -1.292 118.605 119.914 -0.029 0.000 2.881 233 V HA 0.138 4.257 4.120 -0.003 0.000 0.303 233 V C 0.655 176.735 176.094 -0.023 0.000 1.070 233 V CA -0.729 61.554 62.300 -0.028 0.000 1.074 233 V CB 0.271 32.078 31.823 -0.028 0.000 1.012 233 V HN 0.872 nan 8.190 nan 0.000 0.482 234 E N 2.931 123.117 120.200 -0.023 0.000 2.502 234 E HA 0.307 4.655 4.350 -0.003 0.000 0.261 234 E C 1.232 177.822 176.600 -0.016 0.000 0.974 234 E CA 1.083 57.471 56.400 -0.020 0.000 0.936 234 E CB 0.029 29.716 29.700 -0.021 0.000 0.926 234 E HN 1.573 nan 8.360 nan 0.000 0.459 235 G N 3.775 112.566 108.800 -0.014 0.000 2.234 235 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.235 235 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.235 235 G C 0.011 174.905 174.900 -0.010 0.000 0.997 235 G CA 0.222 45.315 45.100 -0.012 0.000 0.623 235 G HN 0.629 nan 8.290 nan 0.000 0.514 236 D N 1.178 121.571 120.400 -0.011 0.000 2.423 236 D HA 0.422 5.060 4.640 -0.003 0.000 0.255 236 D C 0.878 177.173 176.300 -0.008 0.000 1.174 236 D CA -0.239 53.755 54.000 -0.009 0.000 1.008 236 D CB 0.293 41.087 40.800 -0.011 0.000 1.101 236 D HN 0.468 nan 8.370 nan 0.000 0.516 237 N N -0.366 118.331 118.700 -0.005 0.000 2.441 237 N HA 0.123 4.861 4.740 -0.003 0.000 0.251 237 N C -0.644 174.865 175.510 -0.002 0.000 1.242 237 N CA -0.391 52.657 53.050 -0.003 0.000 0.898 237 N CB 0.518 39.005 38.487 0.000 0.000 1.100 237 N HN 0.280 nan 8.380 nan 0.000 0.443 238 A N 1.462 124.282 122.820 -0.001 0.000 2.450 238 A HA 0.400 4.718 4.320 -0.003 0.000 0.255 238 A C -0.204 177.384 177.584 0.007 0.000 1.096 238 A CA -0.518 51.519 52.037 0.001 0.000 0.778 238 A CB 0.120 19.120 19.000 0.000 0.000 1.031 238 A HN 0.537 nan 8.150 nan 0.000 0.494 239 V N 6.190 126.109 119.914 0.008 0.000 2.419 239 V HA 0.307 4.425 4.120 -0.003 0.000 0.287 239 V C -2.452 173.656 176.094 0.023 0.000 1.017 239 V CA -1.393 60.916 62.300 0.015 0.000 0.844 239 V CB 1.548 33.377 31.823 0.010 0.000 1.011 239 V HN 0.816 nan 8.190 nan 0.000 0.429 240 P HA 0.222 nan 4.420 nan 0.000 0.271 240 P C -0.063 177.284 177.300 0.079 0.000 1.218 240 P CA -0.303 62.831 63.100 0.057 0.000 0.780 240 P CB 0.674 32.411 31.700 0.061 0.000 0.901 241 M N 2.657 122.336 119.600 0.132 0.000 3.436 241 M HA 0.013 4.492 4.480 -0.003 0.000 0.240 241 M C 1.523 178.034 176.300 0.351 0.000 1.469 241 M CA 0.141 55.563 55.300 0.203 0.000 1.622 241 M CB -0.512 32.278 32.600 0.317 0.000 1.098 241 M HN 0.448 nan 8.290 nan 0.000 0.568 242 Q N 1.699 121.605 119.800 0.176 0.000 2.096 242 Q HA -0.157 4.181 4.340 -0.003 0.000 0.204 242 Q C -0.504 175.673 176.000 0.295 0.000 0.982 242 Q CA 1.744 57.684 55.803 0.228 0.000 0.850 242 Q CB 0.259 29.105 28.738 0.179 0.000 0.901 242 Q HN 0.802 nan 8.270 nan 0.000 0.422 243 H N -2.920 116.205 119.070 0.090 0.000 3.068 243 H HA 0.375 4.929 4.556 -0.003 0.000 0.342 243 H C -1.431 173.580 175.328 -0.528 0.000 1.284 243 H CA -0.689 55.262 56.048 -0.162 0.000 1.181 243 H CB 0.257 30.019 29.762 0.001 0.000 1.898 243 H HN 0.151 nan 8.280 nan 0.000 0.540 244 N N 0.569 118.816 118.700 -0.756 0.000 2.527 244 N HA 0.103 4.841 4.740 -0.003 0.000 0.279 244 N C -1.498 173.620 175.510 -0.653 0.000 1.571 244 N CA -0.606 51.598 53.050 -1.410 0.000 0.858 244 N CB -0.676 37.079 38.487 -1.219 0.000 1.422 244 N HN 0.825 nan 8.380 nan 0.000 0.491 245 N N -0.380 118.224 118.700 -0.159 0.000 2.417 245 N HA 0.357 5.096 4.740 -0.003 0.000 0.300 245 N C -0.611 175.054 175.510 0.258 0.000 1.102 245 N CA -0.847 52.279 53.050 0.126 0.000 0.886 245 N CB 1.903 40.450 38.487 0.101 0.000 1.203 245 N HN 0.207 nan 8.380 nan 0.000 0.496 246 R N 1.289 121.924 120.500 0.225 0.000 2.532 246 R HA 0.501 4.840 4.340 -0.003 0.000 0.295 246 R C -2.601 173.701 176.300 0.004 0.000 0.968 246 R CA -2.002 54.180 56.100 0.136 0.000 0.916 246 R CB 0.934 31.346 30.300 0.187 0.000 1.124 246 R HN 0.495 nan 8.270 nan 0.000 0.463 247 P HA 0.014 nan 4.420 nan 0.000 0.269 247 P C -0.596 176.652 177.300 -0.087 0.000 1.215 247 P CA -0.122 62.936 63.100 -0.069 0.000 0.780 247 P CB 0.499 32.147 31.700 -0.087 0.000 0.898 248 T N -0.002 114.492 114.554 -0.099 0.000 2.900 248 T HA 0.182 4.531 4.350 -0.003 0.000 0.307 248 T C 0.029 174.669 174.700 -0.100 0.000 1.065 248 T CA -0.567 61.457 62.100 -0.127 0.000 1.105 248 T CB 0.142 68.930 68.868 -0.134 0.000 0.979 248 T HN 0.269 nan 8.240 nan 0.000 0.544 249 Q N 1.111 120.850 119.800 -0.101 0.000 2.348 249 Q HA 0.447 4.785 4.340 -0.003 0.000 0.271 249 Q C -2.673 173.283 176.000 -0.073 0.000 1.067 249 Q CA -2.480 53.282 55.803 -0.067 0.000 0.839 249 Q CB 0.993 29.709 28.738 -0.037 0.000 1.354 249 Q HN 0.514 nan 8.270 nan 0.000 0.447 250 P HA 0.037 nan 4.420 nan 0.000 0.265 250 P C 0.695 177.963 177.300 -0.053 0.000 1.193 250 P CA 0.136 63.206 63.100 -0.050 0.000 0.765 250 P CB 0.633 32.315 31.700 -0.030 0.000 0.823 251 L N 2.517 123.698 121.223 -0.071 0.000 2.083 251 L HA -0.156 4.182 4.340 -0.003 0.000 0.209 251 L C 0.931 177.785 176.870 -0.026 0.000 1.083 251 L CA 1.193 55.989 54.840 -0.074 0.000 0.752 251 L CB -0.375 41.626 42.059 -0.098 0.000 0.899 251 L HN 0.548 nan 8.230 nan 0.000 0.433 252 K N -0.071 120.318 120.400 -0.019 0.000 3.150 252 K HA -0.241 4.077 4.320 -0.003 0.000 0.267 252 K C 0.825 177.429 176.600 0.007 0.000 1.028 252 K CA 0.341 56.627 56.287 -0.001 0.000 0.753 252 K CB -2.056 30.451 32.500 0.012 0.000 1.288 252 K HN 0.687 nan 8.250 nan 0.000 0.473 253 G N -0.272 108.528 108.800 -0.001 0.000 2.199 253 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.254 253 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.254 253 G C 0.243 175.153 174.900 0.016 0.000 0.982 253 G CA 0.503 45.607 45.100 0.007 0.000 0.632 253 G HN 0.409 nan 8.290 nan 0.000 0.529 254 R N 0.533 121.046 120.500 0.022 0.000 2.738 254 R HA 0.501 4.840 4.340 -0.003 0.000 0.268 254 R C -0.108 176.209 176.300 0.029 0.000 1.062 254 R CA 0.743 56.872 56.100 0.049 0.000 1.158 254 R CB 0.403 30.754 30.300 0.084 0.000 1.046 254 R HN 0.160 nan 8.270 nan 0.000 0.493 255 T N 1.475 116.064 114.554 0.059 0.000 2.807 255 T HA 0.281 4.629 4.350 -0.003 0.000 0.279 255 T C -0.660 174.094 174.700 0.090 0.000 0.993 255 T CA -0.622 61.506 62.100 0.047 0.000 0.970 255 T CB 1.614 70.509 68.868 0.045 0.000 0.950 255 T HN 0.139 nan 8.240 nan 0.000 0.441 256 V N 5.128 125.076 119.914 0.057 0.000 2.364 256 V HA 0.388 4.506 4.120 -0.003 0.000 0.272 256 V C 0.481 176.648 176.094 0.122 0.000 1.036 256 V CA -0.650 61.716 62.300 0.110 0.000 0.880 256 V CB 0.570 32.382 31.823 -0.018 0.000 0.991 256 V HN 0.691 nan 8.190 nan 0.000 0.460 257 R N 3.047 123.647 120.500 0.167 0.000 2.486 257 R HA 0.814 5.152 4.340 -0.003 0.000 0.286 257 R C -0.233 176.143 176.300 0.126 0.000 0.999 257 R CA -0.408 55.759 56.100 0.111 0.000 0.993 257 R CB 1.723 32.068 30.300 0.076 0.000 1.084 257 R HN 0.764 nan 8.270 nan 0.000 0.487 258 A N 0.588 123.392 122.820 -0.027 0.000 2.342 258 A HA 0.291 4.609 4.320 -0.003 0.000 0.323 258 A C 0.526 177.864 177.584 -0.411 0.000 1.125 258 A CA -0.734 51.088 52.037 -0.357 0.000 0.785 258 A CB 1.373 19.933 19.000 -0.732 0.000 1.221 258 A HN 0.816 nan 8.150 nan 0.000 0.463 259 S N 0.734 116.070 115.700 -0.607 0.000 2.631 259 S HA 0.390 4.858 4.470 -0.003 0.000 0.217 259 S C 0.126 174.605 174.600 -0.201 0.000 0.958 259 S CA 0.263 58.189 58.200 -0.457 0.000 0.920 259 S CB -1.006 61.599 63.200 -0.991 0.000 0.776 259 S HN 1.175 nan 8.310 nan 0.000 0.517 260 F N 0.000 119.678 119.950 -0.453 0.000 2.286 260 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 260 F CA 0.000 57.678 58.000 -0.537 0.000 1.383 260 F CB 0.000 38.779 39.000 -0.369 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574