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 1duy_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.722 174.900 -0.297 0.000 0.946 1 G CA 0.000 45.029 45.100 -0.118 0.000 0.502 2 S N 0.694 116.206 115.700 -0.314 0.000 2.593 2 S HA 0.655 5.125 4.470 -0.000 0.000 0.269 2 S C -0.630 173.593 174.600 -0.628 0.000 1.334 2 S CA -0.192 57.821 58.200 -0.312 0.000 1.015 2 S CB 0.383 63.488 63.200 -0.158 0.000 0.912 2 S HN 0.501 nan 8.310 nan 0.000 0.541 3 H N -0.133 118.923 119.070 -0.023 0.000 2.985 3 H HA 0.632 5.188 4.556 -0.000 0.000 0.360 3 H C -0.661 174.642 175.328 -0.043 0.000 1.221 3 H CA -0.688 55.327 56.048 -0.056 0.000 1.121 3 H CB 1.814 31.489 29.762 -0.145 0.000 1.854 3 H HN 0.705 nan 8.280 nan 0.000 0.551 4 S N 0.962 116.731 115.700 0.115 0.000 2.607 4 S HA 0.662 5.132 4.470 -0.000 0.000 0.273 4 S C -0.885 173.776 174.600 0.101 0.000 1.148 4 S CA -0.969 57.283 58.200 0.087 0.000 0.833 4 S CB 2.817 66.051 63.200 0.056 0.000 1.130 4 S HN 0.490 nan 8.310 nan 0.000 0.470 5 M N 1.435 121.107 119.600 0.121 0.000 2.326 5 M HA 0.550 5.030 4.480 -0.000 0.000 0.292 5 M C -1.466 174.902 176.300 0.114 0.000 1.081 5 M CA -0.198 55.188 55.300 0.143 0.000 0.919 5 M CB 2.315 35.035 32.600 0.200 0.000 1.634 5 M HN 0.974 nan 8.290 nan 0.000 0.451 6 R N 2.078 122.588 120.500 0.017 0.000 2.707 6 R HA 0.555 4.895 4.340 -0.000 0.000 0.272 6 R C -2.092 173.949 176.300 -0.431 0.000 1.011 6 R CA -0.681 55.307 56.100 -0.186 0.000 0.893 6 R CB 2.634 32.721 30.300 -0.354 0.000 1.233 6 R HN 0.559 nan 8.270 nan 0.000 0.464 7 Y N 1.083 121.061 120.300 -0.537 0.000 2.409 7 Y HA 0.508 5.058 4.550 -0.000 0.000 0.343 7 Y C -0.695 174.575 175.900 -1.050 0.000 0.973 7 Y CA -0.558 57.120 58.100 -0.705 0.000 1.064 7 Y CB 1.532 39.541 38.460 -0.752 0.000 1.207 7 Y HN 0.363 nan 8.280 nan 0.000 0.452 8 F N 3.310 122.918 119.950 -0.571 0.000 2.507 8 F HA 0.618 5.145 4.527 -0.000 0.000 0.325 8 F C -1.150 174.211 175.800 -0.732 0.000 1.116 8 F CA -1.031 56.709 58.000 -0.433 0.000 0.930 8 F CB 1.289 40.165 39.000 -0.207 0.000 1.146 8 F HN 0.204 nan 8.300 nan 0.000 0.447 9 F N 0.736 120.687 119.950 0.000 0.000 2.518 9 F HA 0.591 5.118 4.527 -0.000 0.000 0.323 9 F C -0.216 175.482 175.800 -0.170 0.000 1.129 9 F CA -0.848 57.045 58.000 -0.178 0.000 0.920 9 F CB 2.370 41.275 39.000 -0.160 0.000 1.160 9 F HN 0.229 nan 8.300 nan 0.000 0.440 10 T N 1.628 116.139 114.554 -0.071 0.000 2.840 10 T HA 0.467 4.817 4.350 -0.000 0.000 0.287 10 T C -0.750 173.983 174.700 0.055 0.000 0.991 10 T CA -0.733 61.368 62.100 0.002 0.000 0.964 10 T CB 1.606 70.468 68.868 -0.010 0.000 0.954 10 T HN 0.451 nan 8.240 nan 0.000 0.438 11 S N 2.236 118.027 115.700 0.152 0.000 2.519 11 S HA 0.720 5.190 4.470 -0.000 0.000 0.309 11 S C -0.695 174.025 174.600 0.199 0.000 1.100 11 S CA -0.556 57.793 58.200 0.247 0.000 1.059 11 S CB 0.801 64.206 63.200 0.342 0.000 1.008 11 S HN 0.512 nan 8.310 nan 0.000 0.478 12 V N 4.154 124.169 119.914 0.168 0.000 2.483 12 V HA 0.477 4.597 4.120 -0.000 0.000 0.297 12 V C 0.038 176.207 176.094 0.125 0.000 1.027 12 V CA -0.982 61.395 62.300 0.129 0.000 0.855 12 V CB 1.805 33.676 31.823 0.079 0.000 0.995 12 V HN 0.941 nan 8.190 nan 0.000 0.424 13 S N 4.820 120.600 115.700 0.133 0.000 2.565 13 S HA 0.554 5.024 4.470 -0.000 0.000 0.276 13 S C -0.030 174.619 174.600 0.083 0.000 1.326 13 S CA -0.703 57.569 58.200 0.120 0.000 1.045 13 S CB 0.728 64.022 63.200 0.156 0.000 0.918 13 S HN 0.709 nan 8.310 nan 0.000 0.505 14 R N 1.863 122.405 120.500 0.070 0.000 2.564 14 R HA 0.304 4.644 4.340 -0.000 0.000 0.282 14 R C -2.975 173.353 176.300 0.046 0.000 1.573 14 R CA -1.787 54.342 56.100 0.048 0.000 1.588 14 R CB 0.752 31.078 30.300 0.043 0.000 1.154 14 R HN 0.463 nan 8.270 nan 0.000 0.606 15 P HA -0.080 nan 4.420 nan 0.000 0.258 15 P C 0.922 178.242 177.300 0.032 0.000 1.172 15 P CA 1.295 64.423 63.100 0.046 0.000 0.762 15 P CB 0.770 32.501 31.700 0.051 0.000 0.764 16 G N 3.857 112.675 108.800 0.029 0.000 2.347 16 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.247 16 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.247 16 G C 0.942 175.855 174.900 0.021 0.000 1.037 16 G CA -0.168 44.946 45.100 0.022 0.000 0.622 16 G HN 0.556 nan 8.290 nan 0.000 0.521 17 R N 1.177 121.691 120.500 0.023 0.000 2.480 17 R HA 0.459 4.799 4.340 -0.000 0.000 0.277 17 R C 1.395 177.710 176.300 0.026 0.000 1.008 17 R CA 0.700 56.813 56.100 0.022 0.000 1.090 17 R CB -0.018 30.294 30.300 0.020 0.000 1.234 17 R HN 1.420 nan 8.270 nan 0.000 0.549 18 G N 1.123 109.940 108.800 0.028 0.000 2.545 18 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 18 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 18 G C -0.741 174.183 174.900 0.040 0.000 1.314 18 G CA -0.852 44.266 45.100 0.031 0.000 0.906 18 G HN 0.176 nan 8.290 nan 0.000 0.563 19 E N 2.128 122.354 120.200 0.044 0.000 2.398 19 E HA 0.310 4.660 4.350 -0.000 0.000 0.263 19 E C -1.665 174.979 176.600 0.074 0.000 1.046 19 E CA -0.785 55.648 56.400 0.055 0.000 0.908 19 E CB 0.524 30.258 29.700 0.055 0.000 0.963 19 E HN 0.429 nan 8.360 nan 0.000 0.431 20 P HA 0.065 nan 4.420 nan 0.000 0.269 20 P C -0.167 177.221 177.300 0.148 0.000 1.209 20 P CA -0.193 62.976 63.100 0.116 0.000 0.776 20 P CB 0.569 32.349 31.700 0.133 0.000 0.876 21 R N 2.582 123.167 120.500 0.142 0.000 2.442 21 R HA 0.309 4.649 4.340 -0.000 0.000 0.291 21 R C -1.163 175.290 176.300 0.254 0.000 1.069 21 R CA 0.018 56.212 56.100 0.157 0.000 1.022 21 R CB -0.445 29.911 30.300 0.092 0.000 0.976 21 R HN 0.406 nan 8.270 nan 0.000 0.443 22 F N 6.215 126.231 119.950 0.110 0.000 2.477 22 F HA 0.540 5.067 4.527 -0.000 0.000 0.335 22 F C -1.243 174.657 175.800 0.166 0.000 1.130 22 F CA -1.043 57.047 58.000 0.150 0.000 0.948 22 F CB 0.985 40.115 39.000 0.217 0.000 1.154 22 F HN 0.412 nan 8.300 nan 0.000 0.439 23 I N 5.913 126.230 120.570 -0.422 0.000 2.447 23 I HA 0.633 4.803 4.170 -0.000 0.000 0.287 23 I C -0.825 174.936 176.117 -0.593 0.000 1.023 23 I CA -0.813 60.250 61.300 -0.394 0.000 1.083 23 I CB 1.762 39.655 38.000 -0.178 0.000 1.245 23 I HN 0.763 nan 8.210 nan 0.000 0.434 24 A N 6.692 129.212 122.820 -0.501 0.000 2.343 24 A HA 0.891 5.211 4.320 -0.000 0.000 0.316 24 A C -0.794 176.635 177.584 -0.259 0.000 1.104 24 A CA -0.545 51.226 52.037 -0.443 0.000 0.768 24 A CB 1.693 20.546 19.000 -0.244 0.000 1.213 24 A HN 0.586 nan 8.150 nan 0.000 0.456 25 V N -0.484 119.270 119.914 -0.267 0.000 2.925 25 V HA 1.000 5.119 4.120 -0.000 0.000 0.311 25 V C -0.065 175.959 176.094 -0.117 0.000 1.104 25 V CA -0.103 62.097 62.300 -0.166 0.000 0.954 25 V CB 1.572 33.340 31.823 -0.092 0.000 1.022 25 V HN 1.558 nan 8.190 nan 0.000 0.427 26 G N 1.674 110.296 108.800 -0.296 0.000 2.513 26 G HA2 0.719 4.679 3.960 -0.000 0.000 0.317 26 G HA3 0.719 4.679 3.960 -0.000 0.000 0.317 26 G C -2.022 172.780 174.900 -0.164 0.000 1.277 26 G CA -0.649 44.173 45.100 -0.463 0.000 0.955 26 G HN 0.709 nan 8.290 nan 0.000 0.484 27 Y N 0.214 120.615 120.300 0.167 0.000 2.536 27 Y HA 0.598 5.148 4.550 -0.000 0.000 0.347 27 Y C -0.165 175.930 175.900 0.324 0.000 1.000 27 Y CA -0.821 57.492 58.100 0.355 0.000 1.051 27 Y CB 3.036 41.669 38.460 0.287 0.000 1.259 27 Y HN 0.359 nan 8.280 nan 0.000 0.468 28 V N 3.708 123.871 119.914 0.415 0.000 2.380 28 V HA 0.310 4.430 4.120 -0.000 0.000 0.286 28 V C -0.520 175.727 176.094 0.254 0.000 1.015 28 V CA -0.778 61.621 62.300 0.166 0.000 0.834 28 V CB 0.669 32.431 31.823 -0.101 0.000 1.009 28 V HN 0.982 nan 8.190 nan 0.000 0.428 29 D N 2.913 123.445 120.400 0.221 0.000 3.639 29 D HA -0.209 4.431 4.640 -0.000 0.000 0.162 29 D C 0.537 176.998 176.300 0.268 0.000 1.054 29 D CA 1.501 55.624 54.000 0.205 0.000 1.085 29 D CB -0.257 40.690 40.800 0.245 0.000 0.547 29 D HN 0.645 nan 8.370 nan 0.000 0.595 30 D N 0.716 121.297 120.400 0.302 0.000 2.336 30 D HA 0.093 4.733 4.640 -0.000 0.000 0.228 30 D C -0.160 176.530 176.300 0.651 0.000 1.120 30 D CA 0.561 54.798 54.000 0.395 0.000 0.839 30 D CB 0.091 41.048 40.800 0.261 0.000 0.932 30 D HN 0.075 nan 8.370 nan 0.000 0.509 31 T N 0.870 115.788 114.554 0.607 0.000 2.770 31 T HA 0.175 4.524 4.350 -0.000 0.000 0.283 31 T C 0.132 174.967 174.700 0.224 0.000 0.988 31 T CA -0.562 61.801 62.100 0.439 0.000 0.957 31 T CB 2.529 71.654 68.868 0.428 0.000 0.930 31 T HN -0.051 nan 8.240 nan 0.000 0.443 32 Q N 1.996 121.666 119.800 -0.217 0.000 2.352 32 Q HA 0.287 4.627 4.340 -0.000 0.000 0.260 32 Q C -0.110 175.803 176.000 -0.145 0.000 0.976 32 Q CA -0.099 55.322 55.803 -0.637 0.000 0.881 32 Q CB 0.326 28.620 28.738 -0.741 0.000 1.235 32 Q HN 0.830 nan 8.270 nan 0.000 0.419 33 F N 1.933 121.679 119.950 -0.340 0.000 2.834 33 F HA 0.321 4.848 4.527 0.000 0.000 0.332 33 F C -0.492 175.163 175.800 -0.241 0.000 1.056 33 F CA -0.393 57.375 58.000 -0.387 0.000 1.178 33 F CB 0.236 38.910 39.000 -0.544 0.000 1.037 33 F HN 0.191 nan 8.300 nan 0.000 0.580 34 V N 0.355 119.857 119.914 -0.688 0.000 3.188 34 V HA 0.886 5.006 4.120 -0.000 0.000 0.305 34 V C -0.983 174.943 176.094 -0.281 0.000 1.232 34 V CA -1.153 60.916 62.300 -0.385 0.000 1.043 34 V CB 2.051 33.657 31.823 -0.361 0.000 1.068 34 V HN 0.627 nan 8.190 nan 0.000 0.439 35 R N 1.520 121.948 120.500 -0.119 0.000 2.692 35 R HA 0.842 5.182 4.340 -0.000 0.000 0.269 35 R C -2.230 174.097 176.300 0.045 0.000 1.030 35 R CA -0.695 55.352 56.100 -0.088 0.000 0.882 35 R CB 1.934 32.150 30.300 -0.140 0.000 1.250 35 R HN 1.053 nan 8.270 nan 0.000 0.465 36 F N 1.339 121.233 119.950 -0.093 0.000 2.588 36 F HA 0.459 4.985 4.527 -0.000 0.000 0.314 36 F C -1.866 173.905 175.800 -0.049 0.000 1.134 36 F CA -0.529 57.460 58.000 -0.018 0.000 0.961 36 F CB 2.443 41.497 39.000 0.089 0.000 1.239 36 F HN 0.758 nan 8.300 nan 0.000 0.448 37 D N 2.777 122.784 120.400 -0.656 0.000 2.686 37 D HA 0.208 4.848 4.640 -0.000 0.000 0.249 37 D C 0.587 176.609 176.300 -0.462 0.000 1.260 37 D CA 0.052 53.835 54.000 -0.362 0.000 0.910 37 D CB 2.018 42.677 40.800 -0.235 0.000 1.323 37 D HN 0.499 nan 8.370 nan 0.000 0.561 38 S N 2.692 118.364 115.700 -0.047 0.000 2.402 38 S HA -0.224 4.246 4.470 -0.000 0.000 0.233 38 S C 0.962 175.555 174.600 -0.012 0.000 1.030 38 S CA 1.126 59.393 58.200 0.111 0.000 1.003 38 S CB -0.066 63.329 63.200 0.325 0.000 0.813 38 S HN 0.462 nan 8.310 nan 0.000 0.477 39 D N 1.960 122.334 120.400 -0.043 0.000 2.340 39 D HA 0.457 5.097 4.640 -0.000 0.000 0.220 39 D C 0.797 177.044 176.300 -0.088 0.000 1.039 39 D CA 0.607 54.581 54.000 -0.043 0.000 0.866 39 D CB 0.005 40.790 40.800 -0.024 0.000 0.913 39 D HN 0.623 nan 8.370 nan 0.000 0.523 40 A N 0.321 123.045 122.820 -0.159 0.000 2.313 40 A HA 0.572 4.892 4.320 -0.000 0.000 0.261 40 A C 1.472 178.975 177.584 -0.134 0.000 1.090 40 A CA 0.230 52.171 52.037 -0.161 0.000 0.807 40 A CB 0.694 19.559 19.000 -0.223 0.000 1.055 40 A HN 0.116 nan 8.150 nan 0.000 0.492 41 A N 0.331 123.088 122.820 -0.104 0.000 1.970 41 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 41 A C 2.366 179.908 177.584 -0.070 0.000 1.170 41 A CA 1.883 53.877 52.037 -0.073 0.000 0.645 41 A CB -1.015 17.951 19.000 -0.058 0.000 0.816 41 A HN 1.568 nan 8.150 nan 0.000 0.447 42 S N -1.677 113.966 115.700 -0.095 0.000 2.356 42 S HA -0.204 4.266 4.470 -0.000 0.000 0.223 42 S C 1.016 175.597 174.600 -0.032 0.000 1.032 42 S CA 1.362 59.520 58.200 -0.071 0.000 1.005 42 S CB -0.297 62.845 63.200 -0.097 0.000 0.867 42 S HN 0.534 nan 8.310 nan 0.000 0.449 43 Q N -0.012 119.739 119.800 -0.081 0.000 2.506 43 Q HA -0.110 4.230 4.340 -0.000 0.000 0.268 43 Q C -0.429 175.760 176.000 0.314 0.000 1.002 43 Q CA 0.943 56.785 55.803 0.066 0.000 1.052 43 Q CB -1.613 27.197 28.738 0.120 0.000 1.383 43 Q HN 0.767 nan 8.270 nan 0.000 0.537 44 R N -0.662 119.949 120.500 0.185 0.000 2.867 44 R HA 0.630 4.970 4.340 -0.000 0.000 0.268 44 R C 0.006 176.515 176.300 0.349 0.000 1.014 44 R CA -1.197 55.075 56.100 0.286 0.000 0.946 44 R CB 0.929 31.296 30.300 0.113 0.000 1.208 44 R HN 0.069 nan 8.270 nan 0.000 0.477 45 M N 1.674 121.508 119.600 0.390 0.000 2.228 45 M HA 0.124 4.604 4.480 -0.000 0.000 0.351 45 M C -0.883 175.503 176.300 0.143 0.000 1.233 45 M CA 0.948 56.474 55.300 0.377 0.000 1.129 45 M CB 0.567 33.410 32.600 0.405 0.000 1.604 45 M HN 0.386 nan 8.290 nan 0.000 0.457 46 E N 6.270 126.473 120.200 0.005 0.000 2.238 46 E HA 0.520 4.870 4.350 -0.000 0.000 0.267 46 E C -2.604 173.857 176.600 -0.232 0.000 0.887 46 E CA -2.140 54.089 56.400 -0.286 0.000 0.769 46 E CB 1.374 30.938 29.700 -0.228 0.000 1.187 46 E HN 0.488 nan 8.360 nan 0.000 0.416 47 P HA 0.145 nan 4.420 nan 0.000 0.275 47 P C -0.223 176.981 177.300 -0.161 0.000 1.228 47 P CA -0.336 62.703 63.100 -0.101 0.000 0.786 47 P CB 1.086 32.727 31.700 -0.100 0.000 0.927 48 R N 0.412 120.809 120.500 -0.172 0.000 2.541 48 R HA 0.474 4.814 4.340 -0.000 0.000 0.332 48 R C 0.019 176.183 176.300 -0.227 0.000 0.951 48 R CA -0.225 55.758 56.100 -0.196 0.000 1.136 48 R CB 0.766 30.939 30.300 -0.212 0.000 1.449 48 R HN 0.552 nan 8.270 nan 0.000 0.531 49 A N 1.094 123.719 122.820 -0.326 0.000 2.422 49 A HA 0.618 4.938 4.320 -0.000 0.000 0.302 49 A C -2.260 175.017 177.584 -0.512 0.000 1.041 49 A CA -1.345 50.400 52.037 -0.486 0.000 0.708 49 A CB 2.027 20.511 19.000 -0.860 0.000 1.257 49 A HN -0.202 nan 8.150 nan 0.000 0.414 50 P HA -0.174 nan 4.420 nan 0.000 0.216 50 P C 1.199 178.448 177.300 -0.086 0.000 1.157 50 P CA 1.865 64.880 63.100 -0.142 0.000 0.880 50 P CB -0.068 31.618 31.700 -0.023 0.000 0.791 51 W N -1.446 119.872 121.300 0.029 0.000 3.216 51 W HA 0.205 4.865 4.660 0.000 0.000 0.247 51 W C 0.658 177.206 176.519 0.048 0.000 1.326 51 W CA -0.148 57.214 57.345 0.029 0.000 1.564 51 W CB -0.850 28.609 29.460 -0.001 0.000 1.113 51 W HN -0.004 nan 8.180 nan 0.000 0.722 52 I N 0.281 120.763 120.570 -0.145 0.000 4.439 52 I HA 0.106 4.276 4.170 -0.000 0.000 0.331 52 I C 2.007 178.246 176.117 0.204 0.000 1.345 52 I CA 0.277 61.572 61.300 -0.008 0.000 1.193 52 I CB 0.100 37.977 38.000 -0.206 0.000 1.221 52 I HN -0.224 nan 8.210 nan 0.000 0.429 53 E N 0.319 120.597 120.200 0.131 0.000 2.160 53 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 53 E C 1.053 177.810 176.600 0.262 0.000 0.991 53 E CA 0.931 57.443 56.400 0.186 0.000 0.810 53 E CB 0.048 29.773 29.700 0.043 0.000 0.742 53 E HN 0.443 nan 8.360 nan 0.000 0.466 54 Q N 0.682 120.602 119.800 0.200 0.000 2.365 54 Q HA 0.046 4.386 4.340 -0.000 0.000 0.203 54 Q C -0.153 175.959 176.000 0.187 0.000 0.929 54 Q CA 0.352 56.265 55.803 0.184 0.000 0.948 54 Q CB 0.307 29.123 28.738 0.129 0.000 1.043 54 Q HN 0.263 nan 8.270 nan 0.000 0.505 55 E N 0.763 121.072 120.200 0.181 0.000 2.384 55 E HA 0.129 4.479 4.350 -0.000 0.000 0.266 55 E C 0.521 177.236 176.600 0.191 0.000 1.012 55 E CA 0.114 56.525 56.400 0.018 0.000 0.901 55 E CB 0.820 30.226 29.700 -0.489 0.000 0.967 55 E HN 0.192 nan 8.360 nan 0.000 0.435 56 G N 3.426 112.329 108.800 0.171 0.000 2.583 56 G HA2 0.018 3.978 3.960 -0.000 0.000 0.275 56 G HA3 0.018 3.978 3.960 -0.000 0.000 0.275 56 G C -1.245 173.848 174.900 0.321 0.000 1.342 56 G CA -0.597 44.642 45.100 0.232 0.000 1.030 56 G HN 0.368 nan 8.290 nan 0.000 0.520 57 P HA -0.068 nan 4.420 nan 0.000 0.221 57 P C 1.302 178.747 177.300 0.242 0.000 1.150 57 P CA 0.806 64.087 63.100 0.301 0.000 0.800 57 P CB 0.275 32.096 31.700 0.203 0.000 0.787 58 E N -0.143 120.171 120.200 0.191 0.000 2.058 58 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 58 E C 2.088 178.774 176.600 0.142 0.000 0.997 58 E CA 1.228 57.721 56.400 0.154 0.000 0.801 58 E CB -1.120 28.671 29.700 0.152 0.000 0.746 58 E HN 0.276 nan 8.360 nan 0.000 0.450 59 Y N -0.627 119.673 120.300 0.001 0.000 2.114 59 Y HA -0.244 4.306 4.550 0.000 0.000 0.284 59 Y C 2.258 178.021 175.900 -0.228 0.000 1.143 59 Y CA 2.290 60.302 58.100 -0.146 0.000 1.135 59 Y CB -0.804 37.498 38.460 -0.262 0.000 0.980 59 Y HN 0.059 nan 8.280 nan 0.000 0.499 60 W N 0.967 122.393 121.300 0.211 0.000 2.342 60 W HA -0.208 4.452 4.660 -0.000 0.000 0.297 60 W C 2.138 178.648 176.519 -0.015 0.000 1.213 60 W CA 1.090 58.476 57.345 0.068 0.000 1.251 60 W CB -0.268 29.279 29.460 0.144 0.000 1.136 60 W HN 0.124 nan 8.180 nan 0.000 0.526 61 D N -0.711 119.809 120.400 0.200 0.000 2.117 61 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 61 D C 2.383 178.698 176.300 0.024 0.000 0.982 61 D CA 1.736 55.807 54.000 0.118 0.000 0.828 61 D CB -1.152 39.711 40.800 0.106 0.000 0.967 61 D HN 0.217 nan 8.370 nan 0.000 0.464 62 G N 1.249 110.024 108.800 -0.040 0.000 2.421 62 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 62 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 62 G C 1.519 176.314 174.900 -0.174 0.000 1.171 62 G CA 0.548 45.588 45.100 -0.100 0.000 0.775 62 G HN 0.138 nan 8.290 nan 0.000 0.543 63 E N 0.409 120.421 120.200 -0.313 0.000 2.150 63 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 63 E C 2.712 179.234 176.600 -0.130 0.000 0.985 63 E CA 1.135 57.344 56.400 -0.317 0.000 0.814 63 E CB -0.755 28.626 29.700 -0.531 0.000 0.752 63 E HN 0.322 nan 8.360 nan 0.000 0.466 64 T N 1.123 115.663 114.554 -0.022 0.000 2.821 64 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 64 T C 1.912 176.584 174.700 -0.046 0.000 1.046 64 T CA 1.314 63.435 62.100 0.036 0.000 1.139 64 T CB -0.002 68.945 68.868 0.132 0.000 0.871 64 T HN 0.170 nan 8.240 nan 0.000 0.454 65 R N 1.256 121.731 120.500 -0.042 0.000 2.070 65 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 65 R C 2.273 178.529 176.300 -0.074 0.000 1.138 65 R CA 1.555 57.626 56.100 -0.048 0.000 0.936 65 R CB -0.107 30.174 30.300 -0.032 0.000 0.839 65 R HN 0.270 nan 8.270 nan 0.000 0.429 66 K N 0.060 120.413 120.400 -0.078 0.000 2.063 66 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 66 K C 2.058 178.638 176.600 -0.033 0.000 1.048 66 K CA 1.473 57.735 56.287 -0.041 0.000 0.928 66 K CB -0.310 32.146 32.500 -0.073 0.000 0.713 66 K HN 0.116 nan 8.250 nan 0.000 0.442 67 V N 1.847 121.662 119.914 -0.164 0.000 2.427 67 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 67 V C 1.770 177.677 176.094 -0.312 0.000 1.051 67 V CA 1.756 63.933 62.300 -0.206 0.000 1.048 67 V CB -0.178 31.511 31.823 -0.224 0.000 0.666 67 V HN 0.258 nan 8.190 nan 0.000 0.456 68 K N 0.041 120.205 120.400 -0.394 0.000 2.148 68 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 68 K C 2.243 178.695 176.600 -0.247 0.000 1.050 68 K CA 1.307 57.362 56.287 -0.387 0.000 0.942 68 K CB -0.401 31.965 32.500 -0.224 0.000 0.724 68 K HN 0.562 nan 8.250 nan 0.000 0.446 69 A N 1.125 123.863 122.820 -0.136 0.000 1.877 69 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 69 A C 1.715 179.221 177.584 -0.130 0.000 1.186 69 A CA 1.644 53.617 52.037 -0.105 0.000 0.620 69 A CB -0.781 18.184 19.000 -0.058 0.000 0.822 69 A HN 0.264 nan 8.150 nan 0.000 0.443 70 H N -0.389 118.540 119.070 -0.235 0.000 2.352 70 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 70 H C 2.651 177.797 175.328 -0.304 0.000 1.097 70 H CA 1.699 57.615 56.048 -0.219 0.000 1.311 70 H CB -0.365 29.250 29.762 -0.245 0.000 1.377 70 H HN 0.535 nan 8.280 nan 0.000 0.504 71 S N -0.186 115.119 115.700 -0.657 0.000 2.359 71 S HA -0.247 4.223 4.470 -0.000 0.000 0.223 71 S C 2.099 176.399 174.600 -0.499 0.000 1.039 71 S CA 1.509 58.908 58.200 -1.335 0.000 1.042 71 S CB -0.065 62.419 63.200 -1.194 0.000 0.915 71 S HN 0.374 nan 8.310 nan 0.000 0.439 72 Q N 0.508 120.124 119.800 -0.307 0.000 2.084 72 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 72 Q C 2.672 178.590 176.000 -0.137 0.000 0.978 72 Q CA 2.070 57.769 55.803 -0.173 0.000 0.844 72 Q CB -1.533 27.124 28.738 -0.135 0.000 0.898 72 Q HN 0.932 nan 8.270 nan 0.000 0.426 73 T N -2.426 112.031 114.554 -0.161 0.000 2.788 73 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 73 T C 1.547 176.144 174.700 -0.172 0.000 1.044 73 T CA 1.665 63.661 62.100 -0.173 0.000 1.139 73 T CB -0.421 68.309 68.868 -0.229 0.000 0.867 73 T HN 0.321 nan 8.240 nan 0.000 0.454 74 H N 1.650 120.674 119.070 -0.077 0.000 2.423 74 H HA 0.093 4.649 4.556 -0.000 0.000 0.297 74 H C 2.528 177.861 175.328 0.007 0.000 1.075 74 H CA 1.802 57.863 56.048 0.022 0.000 1.342 74 H CB -0.111 29.712 29.762 0.103 0.000 1.395 74 H HN 0.586 nan 8.280 nan 0.000 0.530 75 R N 0.018 120.546 120.500 0.048 0.000 2.115 75 R HA -0.023 4.317 4.340 -0.000 0.000 0.226 75 R C 1.626 177.917 176.300 -0.014 0.000 1.100 75 R CA 1.177 57.296 56.100 0.031 0.000 0.980 75 R CB -0.539 29.764 30.300 0.006 0.000 0.875 75 R HN 0.097 nan 8.270 nan 0.000 0.445 76 V N 1.788 121.670 119.914 -0.054 0.000 2.453 76 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 76 V C 1.526 177.548 176.094 -0.119 0.000 1.048 76 V CA 1.950 64.200 62.300 -0.084 0.000 1.049 76 V CB -0.411 31.354 31.823 -0.096 0.000 0.672 76 V HN 0.342 nan 8.190 nan 0.000 0.457 77 D N 0.313 120.643 120.400 -0.117 0.000 2.106 77 D HA -0.189 4.451 4.640 -0.000 0.000 0.191 77 D C 2.134 178.329 176.300 -0.176 0.000 0.997 77 D CA 1.424 55.326 54.000 -0.163 0.000 0.834 77 D CB -0.351 40.384 40.800 -0.108 0.000 0.956 77 D HN 0.317 nan 8.370 nan 0.000 0.448 78 L N 0.430 121.620 121.223 -0.054 0.000 2.081 78 L HA -0.171 4.168 4.340 -0.000 0.000 0.212 78 L C 2.493 179.304 176.870 -0.099 0.000 1.080 78 L CA 1.500 56.331 54.840 -0.016 0.000 0.754 78 L CB -0.650 41.461 42.059 0.087 0.000 0.893 78 L HN 0.109 nan 8.230 nan 0.000 0.433 79 G N -0.989 107.741 108.800 -0.117 0.000 2.464 79 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.214 79 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.214 79 G C 1.499 176.251 174.900 -0.246 0.000 1.218 79 G CA 1.098 46.116 45.100 -0.138 0.000 0.794 79 G HN 0.277 nan 8.290 nan 0.000 0.542 80 T N 1.775 116.124 114.554 -0.342 0.000 2.620 80 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 80 T C 2.424 176.625 174.700 -0.832 0.000 1.044 80 T CA 1.513 63.250 62.100 -0.605 0.000 1.161 80 T CB -0.371 68.082 68.868 -0.691 0.000 0.862 80 T HN 0.150 nan 8.240 nan 0.000 0.438 81 L N 0.167 120.978 121.223 -0.686 0.000 2.083 81 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 81 L C 2.872 179.588 176.870 -0.257 0.000 1.083 81 L CA 1.287 55.752 54.840 -0.624 0.000 0.752 81 L CB -0.499 40.921 42.059 -1.064 0.000 0.899 81 L HN 0.139 nan 8.230 nan 0.000 0.433 82 R N 0.195 120.564 120.500 -0.218 0.000 2.096 82 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 82 R C 2.228 178.499 176.300 -0.049 0.000 1.127 82 R CA 1.450 57.490 56.100 -0.100 0.000 0.968 82 R CB -0.382 29.851 30.300 -0.111 0.000 0.861 82 R HN 0.420 nan 8.270 nan 0.000 0.440 83 G N -0.614 108.108 108.800 -0.129 0.000 2.394 83 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.215 83 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.215 83 G C 0.918 175.824 174.900 0.010 0.000 1.165 83 G CA 0.263 45.318 45.100 -0.076 0.000 0.784 83 G HN 0.263 nan 8.290 nan 0.000 0.535 84 Y N -0.073 120.107 120.300 -0.199 0.000 2.256 84 Y HA -0.024 4.526 4.550 -0.000 0.000 0.288 84 Y C 1.871 177.506 175.900 -0.442 0.000 1.155 84 Y CA 0.018 57.907 58.100 -0.351 0.000 1.203 84 Y CB -0.597 37.551 38.460 -0.520 0.000 0.980 84 Y HN 0.319 nan 8.280 nan 0.000 0.530 85 Y N -0.550 119.826 120.300 0.127 0.000 2.485 85 Y HA 0.157 4.707 4.550 -0.000 0.000 0.260 85 Y C 0.813 176.755 175.900 0.070 0.000 1.173 85 Y CA -0.547 57.617 58.100 0.107 0.000 1.252 85 Y CB -0.515 38.038 38.460 0.154 0.000 1.123 85 Y HN 0.046 nan 8.280 nan 0.000 0.524 86 N N 1.778 120.555 118.700 0.128 0.000 2.688 86 N HA -0.238 4.502 4.740 -0.000 0.000 0.258 86 N C -0.901 174.674 175.510 0.108 0.000 1.016 86 N CA 0.512 53.615 53.050 0.089 0.000 0.747 86 N CB -0.594 37.937 38.487 0.073 0.000 0.895 86 N HN 0.493 nan 8.380 nan 0.000 0.543 87 Q N -0.260 119.601 119.800 0.102 0.000 2.215 87 Q HA 0.443 4.782 4.340 -0.000 0.000 0.256 87 Q C -0.026 176.018 176.000 0.074 0.000 0.972 87 Q CA -0.826 55.035 55.803 0.096 0.000 0.889 87 Q CB 1.546 30.323 28.738 0.065 0.000 1.281 87 Q HN 0.345 nan 8.270 nan 0.000 0.456 88 S N 0.376 116.137 115.700 0.102 0.000 2.560 88 S HA -0.068 4.402 4.470 -0.000 0.000 0.284 88 S C 0.895 175.556 174.600 0.101 0.000 1.327 88 S CA -0.093 58.161 58.200 0.091 0.000 1.055 88 S CB 0.702 63.956 63.200 0.091 0.000 0.868 88 S HN 0.728 nan 8.310 nan 0.000 0.506 89 E N 3.607 123.849 120.200 0.070 0.000 2.347 89 E HA 0.043 4.393 4.350 -0.000 0.000 0.196 89 E C 1.569 178.217 176.600 0.081 0.000 1.008 89 E CA 1.342 57.782 56.400 0.066 0.000 0.852 89 E CB -0.286 29.439 29.700 0.041 0.000 0.783 89 E HN 0.681 nan 8.360 nan 0.000 0.505 90 A N 0.042 122.909 122.820 0.079 0.000 2.081 90 A HA 0.308 4.628 4.320 -0.000 0.000 0.214 90 A C 1.416 179.040 177.584 0.067 0.000 1.158 90 A CA 0.555 52.630 52.037 0.064 0.000 0.724 90 A CB -0.314 18.712 19.000 0.045 0.000 0.826 90 A HN 0.277 nan 8.150 nan 0.000 0.463 91 G N -0.521 108.344 108.800 0.108 0.000 2.476 91 G HA2 0.417 4.377 3.960 -0.000 0.000 0.286 91 G HA3 0.417 4.377 3.960 -0.000 0.000 0.286 91 G C -0.081 174.833 174.900 0.022 0.000 1.177 91 G CA 0.298 45.422 45.100 0.038 0.000 0.870 91 G HN 0.243 nan 8.290 nan 0.000 0.528 92 S N -0.065 115.548 115.700 -0.146 0.000 2.525 92 S HA 0.545 5.015 4.470 -0.000 0.000 0.278 92 S C -0.526 173.853 174.600 -0.369 0.000 1.234 92 S CA -0.594 57.540 58.200 -0.109 0.000 1.058 92 S CB 0.337 63.490 63.200 -0.078 0.000 0.983 92 S HN 0.608 nan 8.310 nan 0.000 0.495 93 H N 0.937 120.020 119.070 0.022 0.000 2.865 93 H HA 0.548 5.104 4.556 -0.000 0.000 0.372 93 H C -0.599 174.748 175.328 0.031 0.000 1.173 93 H CA -0.558 55.483 56.048 -0.011 0.000 1.147 93 H CB 1.994 31.787 29.762 0.052 0.000 1.805 93 H HN 0.516 nan 8.280 nan 0.000 0.553 94 T N 1.744 116.350 114.554 0.086 0.000 2.812 94 T HA 0.460 4.810 4.350 -0.000 0.000 0.282 94 T C -0.744 174.085 174.700 0.216 0.000 0.990 94 T CA -0.682 61.489 62.100 0.117 0.000 0.960 94 T CB 1.058 69.947 68.868 0.035 0.000 0.948 94 T HN 0.194 nan 8.240 nan 0.000 0.438 95 V N 3.980 124.072 119.914 0.297 0.000 2.459 95 V HA 0.493 4.613 4.120 -0.000 0.000 0.295 95 V C -0.408 175.866 176.094 0.300 0.000 1.029 95 V CA -0.686 61.842 62.300 0.379 0.000 0.874 95 V CB 1.779 33.869 31.823 0.445 0.000 0.985 95 V HN 0.833 nan 8.190 nan 0.000 0.438 96 Q N 3.815 123.789 119.800 0.290 0.000 2.372 96 Q HA 0.681 5.021 4.340 -0.000 0.000 0.273 96 Q C -0.844 175.261 176.000 0.175 0.000 1.078 96 Q CA -0.769 55.160 55.803 0.210 0.000 0.806 96 Q CB 3.301 32.145 28.738 0.176 0.000 1.332 96 Q HN 0.663 nan 8.270 nan 0.000 0.435 97 R N 2.661 123.230 120.500 0.115 0.000 2.564 97 R HA 0.589 4.929 4.340 -0.000 0.000 0.284 97 R C -1.739 174.635 176.300 0.124 0.000 1.031 97 R CA -0.531 55.526 56.100 -0.073 0.000 0.904 97 R CB 1.691 31.808 30.300 -0.305 0.000 1.199 97 R HN 0.625 nan 8.270 nan 0.000 0.443 98 M N 5.064 124.691 119.600 0.045 0.000 2.446 98 M HA 0.417 4.897 4.480 -0.000 0.000 0.294 98 M C -2.129 174.238 176.300 0.111 0.000 1.158 98 M CA -0.649 54.620 55.300 -0.052 0.000 0.899 98 M CB 2.017 34.555 32.600 -0.103 0.000 1.687 98 M HN 0.726 nan 8.290 nan 0.000 0.455 99 Y N 1.042 121.403 120.300 0.102 0.000 2.592 99 Y HA 0.862 5.412 4.550 -0.000 0.000 0.334 99 Y C -0.755 175.331 175.900 0.310 0.000 1.136 99 Y CA -0.472 57.804 58.100 0.293 0.000 1.042 99 Y CB 0.891 39.632 38.460 0.469 0.000 1.325 99 Y HN 0.979 nan 8.280 nan 0.000 0.457 100 G N -0.305 108.892 108.800 0.662 0.000 2.321 100 G HA2 0.513 4.473 3.960 -0.000 0.000 0.296 100 G HA3 0.513 4.473 3.960 -0.000 0.000 0.296 100 G C -1.573 173.648 174.900 0.536 0.000 1.287 100 G CA -0.384 45.040 45.100 0.541 0.000 0.846 100 G HN 1.679 nan 8.290 nan 0.000 0.508 101 c N -0.950 117.890 118.600 0.399 0.000 2.994 101 c HA 0.908 5.478 4.570 -0.000 0.000 0.304 101 c C -1.393 172.822 174.090 0.208 0.000 1.273 101 c CA -1.181 55.359 56.329 0.351 0.000 1.537 101 c CB 1.730 44.465 42.510 0.375 0.000 2.001 101 c HN 0.687 nan 8.230 nan 0.000 0.471 102 D N 1.167 121.618 120.400 0.086 0.000 2.362 102 D HA 0.662 5.302 4.640 -0.000 0.000 0.247 102 D C -0.097 176.157 176.300 -0.076 0.000 1.050 102 D CA -0.058 53.954 54.000 0.021 0.000 0.839 102 D CB 2.103 42.919 40.800 0.027 0.000 1.283 102 D HN 0.933 nan 8.370 nan 0.000 0.477 103 V N -1.057 118.853 119.914 -0.006 0.000 3.046 103 V HA 0.982 5.102 4.120 -0.000 0.000 0.316 103 V C 0.613 176.729 176.094 0.036 0.000 1.104 103 V CA -0.724 61.589 62.300 0.022 0.000 1.006 103 V CB 1.556 33.433 31.823 0.090 0.000 1.058 103 V HN 0.485 nan 8.190 nan 0.000 0.440 104 G N 0.256 109.096 108.800 0.067 0.000 2.494 104 G HA2 0.334 4.294 3.960 -0.000 0.000 0.270 104 G HA3 0.334 4.294 3.960 -0.000 0.000 0.270 104 G C 0.876 175.859 174.900 0.140 0.000 1.423 104 G CA 0.237 45.373 45.100 0.058 0.000 1.055 104 G HN 1.215 nan 8.290 nan 0.000 0.536 105 S N -0.503 115.259 115.700 0.103 0.000 2.481 105 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 105 S C 1.602 176.324 174.600 0.203 0.000 0.996 105 S CA 1.718 60.007 58.200 0.149 0.000 0.942 105 S CB -0.355 62.877 63.200 0.054 0.000 0.768 105 S HN 0.595 nan 8.310 nan 0.000 0.520 106 D N -1.541 118.958 120.400 0.164 0.000 2.328 106 D HA 0.012 4.652 4.640 -0.000 0.000 0.221 106 D C 0.007 176.457 176.300 0.250 0.000 1.072 106 D CA -0.134 53.923 54.000 0.095 0.000 0.850 106 D CB -0.614 40.221 40.800 0.058 0.000 0.922 106 D HN 0.399 nan 8.370 nan 0.000 0.516 107 W N 0.453 121.788 121.300 0.058 0.000 3.160 107 W HA -0.237 4.423 4.660 0.000 0.000 0.299 107 W C -0.270 176.287 176.519 0.064 0.000 1.141 107 W CA -0.505 56.881 57.345 0.067 0.000 0.612 107 W CB -2.544 26.941 29.460 0.040 0.000 2.186 107 W HN 0.070 nan 8.180 nan 0.000 1.364 108 R N 0.024 120.679 120.500 0.258 0.000 2.486 108 R HA 0.487 4.827 4.340 -0.000 0.000 0.286 108 R C 0.363 176.780 176.300 0.194 0.000 0.999 108 R CA -1.093 55.128 56.100 0.201 0.000 0.993 108 R CB 0.499 30.890 30.300 0.151 0.000 1.084 108 R HN -0.153 nan 8.270 nan 0.000 0.487 109 F N 2.361 122.349 119.950 0.064 0.000 2.642 109 F HA -0.128 4.399 4.527 -0.000 0.000 0.371 109 F C 0.471 176.298 175.800 0.044 0.000 1.120 109 F CA 0.653 58.683 58.000 0.050 0.000 1.331 109 F CB 0.463 39.481 39.000 0.031 0.000 1.044 109 F HN 0.396 nan 8.300 nan 0.000 0.594 110 L N 4.251 125.012 121.223 -0.771 0.000 2.713 110 L HA 0.439 4.779 4.340 -0.000 0.000 0.223 110 L C -0.142 176.254 176.870 -0.790 0.000 1.040 110 L CA 0.496 55.030 54.840 -0.510 0.000 0.894 110 L CB 0.028 41.933 42.059 -0.257 0.000 1.361 110 L HN 0.683 nan 8.230 nan 0.000 0.490 111 R N -1.845 117.938 120.500 -1.194 0.000 2.663 111 R HA 0.595 4.934 4.340 -0.000 0.000 0.267 111 R C -1.149 174.762 176.300 -0.649 0.000 1.038 111 R CA -0.177 55.450 56.100 -0.788 0.000 0.886 111 R CB 1.742 31.797 30.300 -0.407 0.000 1.249 111 R HN 0.124 nan 8.270 nan 0.000 0.463 112 G N 1.063 109.730 108.800 -0.222 0.000 2.569 112 G HA2 0.701 4.661 3.960 -0.000 0.000 0.300 112 G HA3 0.701 4.661 3.960 -0.000 0.000 0.300 112 G C -1.869 172.909 174.900 -0.204 0.000 1.269 112 G CA -0.284 44.906 45.100 0.149 0.000 0.959 112 G HN 0.335 nan 8.290 nan 0.000 0.478 113 Y N -1.247 119.228 120.300 0.292 0.000 2.562 113 Y HA 0.666 5.216 4.550 -0.000 0.000 0.345 113 Y C -0.484 175.669 175.900 0.423 0.000 1.045 113 Y CA -0.997 57.276 58.100 0.289 0.000 1.028 113 Y CB 2.867 41.459 38.460 0.220 0.000 1.297 113 Y HN 0.810 nan 8.280 nan 0.000 0.463 114 H N 1.339 120.700 119.070 0.485 0.000 3.298 114 H HA 0.383 4.939 4.556 -0.000 0.000 0.328 114 H C -1.800 173.891 175.328 0.604 0.000 1.278 114 H CA -0.538 55.819 56.048 0.514 0.000 1.609 114 H CB 0.695 30.703 29.762 0.409 0.000 2.082 114 H HN 0.662 nan 8.280 nan 0.000 0.465 115 Q N 3.469 123.428 119.800 0.266 0.000 2.377 115 Q HA 0.398 4.738 4.340 -0.000 0.000 0.279 115 Q C -1.637 174.595 176.000 0.386 0.000 1.049 115 Q CA -1.136 54.930 55.803 0.439 0.000 0.825 115 Q CB 2.355 31.334 28.738 0.401 0.000 1.401 115 Q HN 0.328 nan 8.270 nan 0.000 0.404 116 Y N 0.050 120.566 120.300 0.360 0.000 2.621 116 Y HA 0.846 5.396 4.550 -0.000 0.000 0.334 116 Y C -0.399 175.724 175.900 0.372 0.000 1.074 116 Y CA -0.657 57.663 58.100 0.366 0.000 1.149 116 Y CB 2.603 41.310 38.460 0.412 0.000 1.302 116 Y HN 0.891 nan 8.280 nan 0.000 0.501 117 A N 1.110 124.226 122.820 0.494 0.000 2.488 117 A HA 0.614 4.934 4.320 -0.000 0.000 0.298 117 A C -2.488 175.328 177.584 0.388 0.000 1.044 117 A CA -0.589 51.690 52.037 0.403 0.000 0.693 117 A CB 0.999 20.164 19.000 0.275 0.000 1.272 117 A HN 0.576 nan 8.150 nan 0.000 0.402 118 Y N 1.622 122.031 120.300 0.182 0.000 2.341 118 Y HA 0.435 4.985 4.550 -0.000 0.000 0.338 118 Y C 0.045 175.983 175.900 0.064 0.000 0.965 118 Y CA -0.960 57.181 58.100 0.068 0.000 1.108 118 Y CB 1.140 39.566 38.460 -0.057 0.000 1.180 118 Y HN 0.889 nan 8.280 nan 0.000 0.458 119 D N 4.516 124.714 120.400 -0.336 0.000 2.701 119 D HA -0.202 4.438 4.640 -0.000 0.000 0.235 119 D C 1.190 177.418 176.300 -0.120 0.000 1.155 119 D CA 1.944 55.757 54.000 -0.313 0.000 0.649 119 D CB -1.052 39.440 40.800 -0.513 0.000 1.050 119 D HN 1.215 nan 8.370 nan 0.000 0.425 120 G N -0.380 108.410 108.800 -0.017 0.000 2.176 120 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.253 120 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.253 120 G C 0.217 175.150 174.900 0.055 0.000 0.979 120 G CA 0.876 45.987 45.100 0.019 0.000 0.641 120 G HN 0.733 nan 8.290 nan 0.000 0.530 121 K N 0.475 120.925 120.400 0.083 0.000 2.316 121 K HA 0.644 4.964 4.320 -0.000 0.000 0.251 121 K C -0.839 175.880 176.600 0.198 0.000 0.934 121 K CA -0.971 55.386 56.287 0.117 0.000 0.802 121 K CB 1.779 34.333 32.500 0.090 0.000 1.171 121 K HN -0.081 nan 8.250 nan 0.000 0.426 122 D N 1.375 121.888 120.400 0.188 0.000 2.703 122 D HA -0.140 4.500 4.640 -0.000 0.000 0.225 122 D C -0.358 176.122 176.300 0.301 0.000 1.119 122 D CA 0.828 54.966 54.000 0.231 0.000 0.845 122 D CB 0.196 41.101 40.800 0.174 0.000 1.182 122 D HN 0.630 nan 8.370 nan 0.000 0.493 123 Y N 2.191 122.622 120.300 0.217 0.000 2.886 123 Y HA 0.435 4.984 4.550 -0.000 0.000 0.244 123 Y C -0.073 175.912 175.900 0.143 0.000 1.017 123 Y CA -0.060 58.160 58.100 0.200 0.000 1.389 123 Y CB 0.614 39.224 38.460 0.250 0.000 1.477 123 Y HN 0.441 nan 8.280 nan 0.000 0.466 124 I N 0.738 121.432 120.570 0.207 0.000 2.841 124 I HA 0.667 4.837 4.170 -0.000 0.000 0.298 124 I C -1.903 174.477 176.117 0.439 0.000 1.304 124 I CA -0.930 60.447 61.300 0.128 0.000 1.019 124 I CB 2.081 39.968 38.000 -0.189 0.000 1.282 124 I HN 0.190 nan 8.210 nan 0.000 0.432 125 A N 5.928 129.053 122.820 0.509 0.000 2.549 125 A HA 0.665 4.985 4.320 -0.000 0.000 0.297 125 A C -1.892 176.093 177.584 0.667 0.000 1.061 125 A CA -0.521 51.870 52.037 0.591 0.000 0.690 125 A CB 1.676 20.908 19.000 0.387 0.000 1.287 125 A HN 0.645 nan 8.150 nan 0.000 0.402 126 L N 1.476 123.026 121.223 0.546 0.000 2.380 126 L HA 0.400 4.740 4.340 -0.000 0.000 0.273 126 L C 0.365 177.236 176.870 0.001 0.000 1.138 126 L CA 0.397 55.229 54.840 -0.013 0.000 0.832 126 L CB 0.328 42.292 42.059 -0.158 0.000 1.124 126 L HN 0.700 nan 8.230 nan 0.000 0.454 127 K N 3.124 123.463 120.400 -0.102 0.000 2.107 127 K HA 0.078 4.398 4.320 -0.000 0.000 0.251 127 K C 0.810 177.363 176.600 -0.078 0.000 1.012 127 K CA -0.210 56.052 56.287 -0.041 0.000 0.920 127 K CB 0.707 33.188 32.500 -0.031 0.000 1.033 127 K HN 0.705 nan 8.250 nan 0.000 0.478 128 E N 1.433 121.598 120.200 -0.058 0.000 2.171 128 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 128 E C 1.092 177.667 176.600 -0.042 0.000 0.997 128 E CA 1.808 58.164 56.400 -0.072 0.000 0.810 128 E CB 0.065 29.730 29.700 -0.058 0.000 0.738 128 E HN 0.631 nan 8.360 nan 0.000 0.467 129 D N 0.636 121.008 120.400 -0.047 0.000 2.392 129 D HA -0.187 4.453 4.640 -0.000 0.000 0.228 129 D C 1.140 177.400 176.300 -0.068 0.000 1.003 129 D CA 0.468 54.444 54.000 -0.040 0.000 0.917 129 D CB -0.378 40.400 40.800 -0.036 0.000 0.890 129 D HN 0.463 nan 8.370 nan 0.000 0.532 130 L N -1.617 119.543 121.223 -0.106 0.000 4.312 130 L HA -0.313 4.027 4.340 -0.000 0.000 0.427 130 L C 1.220 177.972 176.870 -0.196 0.000 1.149 130 L CA 0.942 55.691 54.840 -0.151 0.000 0.978 130 L CB -1.480 40.529 42.059 -0.084 0.000 1.963 130 L HN 0.211 nan 8.230 nan 0.000 0.970 131 R N -1.199 119.185 120.500 -0.194 0.000 2.517 131 R HA 0.219 4.559 4.340 -0.000 0.000 0.265 131 R C 0.556 176.734 176.300 -0.204 0.000 0.921 131 R CA 0.734 56.739 56.100 -0.158 0.000 1.054 131 R CB 1.020 31.278 30.300 -0.071 0.000 1.340 131 R HN 0.437 nan 8.270 nan 0.000 0.551 132 S N -0.872 114.656 115.700 -0.287 0.000 2.627 132 S HA 0.588 5.058 4.470 -0.000 0.000 0.283 132 S C -1.253 173.138 174.600 -0.348 0.000 1.127 132 S CA -0.988 57.076 58.200 -0.226 0.000 0.863 132 S CB 1.417 64.589 63.200 -0.047 0.000 1.121 132 S HN 0.174 nan 8.310 nan 0.000 0.479 133 W N 0.112 121.472 121.300 0.100 0.000 2.719 133 W HA 0.646 5.306 4.660 -0.000 0.000 0.352 133 W C -0.469 176.090 176.519 0.067 0.000 1.085 133 W CA -0.618 56.797 57.345 0.118 0.000 1.187 133 W CB 1.933 31.477 29.460 0.140 0.000 1.417 133 W HN 0.559 nan 8.180 nan 0.000 0.557 134 T N 2.161 116.927 114.554 0.354 0.000 2.815 134 T HA 0.648 4.998 4.350 -0.000 0.000 0.289 134 T C -0.672 174.096 174.700 0.112 0.000 1.000 134 T CA -0.473 61.738 62.100 0.185 0.000 0.958 134 T CB 0.790 69.754 68.868 0.160 0.000 0.944 134 T HN 0.483 nan 8.240 nan 0.000 0.442 135 A N 2.082 124.905 122.820 0.005 0.000 2.318 135 A HA 0.829 5.149 4.320 -0.000 0.000 0.317 135 A C 0.976 178.497 177.584 -0.104 0.000 1.159 135 A CA -0.576 51.377 52.037 -0.141 0.000 0.799 135 A CB 0.900 19.754 19.000 -0.243 0.000 1.194 135 A HN 0.905 nan 8.150 nan 0.000 0.479 136 A N 2.601 125.354 122.820 -0.112 0.000 1.844 136 A HA 0.224 4.544 4.320 -0.000 0.000 0.212 136 A C 0.715 178.276 177.584 -0.039 0.000 1.221 136 A CA 1.252 53.268 52.037 -0.036 0.000 0.607 136 A CB -0.623 18.389 19.000 0.021 0.000 0.878 136 A HN 0.747 nan 8.150 nan 0.000 0.451 137 D N -1.713 118.659 120.400 -0.046 0.000 2.384 137 D HA 0.316 4.956 4.640 -0.000 0.000 0.244 137 D C 0.829 177.066 176.300 -0.105 0.000 1.251 137 D CA -0.120 53.881 54.000 0.001 0.000 0.961 137 D CB 0.294 41.189 40.800 0.159 0.000 1.116 137 D HN 0.119 nan 8.370 nan 0.000 0.484 138 M N 0.609 120.154 119.600 -0.092 0.000 2.254 138 M HA 0.060 4.540 4.480 -0.000 0.000 0.265 138 M C 1.638 177.766 176.300 -0.286 0.000 1.066 138 M CA 1.055 56.261 55.300 -0.156 0.000 1.123 138 M CB -0.462 32.069 32.600 -0.115 0.000 1.388 138 M HN 0.519 nan 8.290 nan 0.000 0.425 139 A N -0.404 122.229 122.820 -0.311 0.000 1.877 139 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 139 A C 2.329 179.633 177.584 -0.466 0.000 1.186 139 A CA 1.894 53.639 52.037 -0.486 0.000 0.620 139 A CB -1.357 17.335 19.000 -0.513 0.000 0.822 139 A HN 0.530 nan 8.150 nan 0.000 0.443 140 A N -0.695 121.844 122.820 -0.469 0.000 1.978 140 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 140 A C 2.090 179.285 177.584 -0.650 0.000 1.170 140 A CA 1.758 53.307 52.037 -0.812 0.000 0.636 140 A CB -0.564 17.963 19.000 -0.789 0.000 0.810 140 A HN 0.693 nan 8.150 nan 0.000 0.448 141 Q N -1.189 118.291 119.800 -0.533 0.000 2.119 141 Q HA -0.109 4.231 4.340 -0.000 0.000 0.201 141 Q C 2.122 177.568 176.000 -0.924 0.000 0.972 141 Q CA 1.722 57.145 55.803 -0.634 0.000 0.847 141 Q CB -0.332 28.163 28.738 -0.405 0.000 0.903 141 Q HN 0.677 nan 8.270 nan 0.000 0.433 142 T N 0.440 114.579 114.554 -0.692 0.000 2.708 142 T HA -0.136 4.213 4.350 -0.000 0.000 0.266 142 T C 1.938 176.290 174.700 -0.579 0.000 1.037 142 T CA 1.734 63.472 62.100 -0.602 0.000 1.146 142 T CB -0.359 68.060 68.868 -0.748 0.000 0.865 142 T HN 0.321 nan 8.240 nan 0.000 0.435 143 T N 1.691 115.870 114.554 -0.626 0.000 2.708 143 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 143 T C 1.961 176.081 174.700 -0.966 0.000 1.037 143 T CA 1.383 63.032 62.100 -0.751 0.000 1.146 143 T CB -0.228 68.169 68.868 -0.785 0.000 0.865 143 T HN 0.409 nan 8.240 nan 0.000 0.435 144 K N 0.178 120.055 120.400 -0.872 0.000 2.034 144 K HA -0.253 4.067 4.320 -0.000 0.000 0.214 144 K C 2.239 178.608 176.600 -0.385 0.000 1.051 144 K CA 1.782 57.664 56.287 -0.676 0.000 0.931 144 K CB -0.191 32.017 32.500 -0.486 0.000 0.715 144 K HN 0.435 nan 8.250 nan 0.000 0.446 145 H N 0.589 119.508 119.070 -0.252 0.000 2.353 145 H HA -0.074 4.481 4.556 -0.000 0.000 0.300 145 H C 2.060 177.308 175.328 -0.133 0.000 1.090 145 H CA 1.301 57.257 56.048 -0.152 0.000 1.327 145 H CB -0.228 29.448 29.762 -0.143 0.000 1.383 145 H HN 0.263 nan 8.280 nan 0.000 0.508 146 K N -0.085 120.254 120.400 -0.102 0.000 2.020 146 K HA -0.189 4.131 4.320 -0.000 0.000 0.212 146 K C 2.123 178.767 176.600 0.073 0.000 1.050 146 K CA 1.532 57.789 56.287 -0.049 0.000 0.929 146 K CB -0.148 32.276 32.500 -0.127 0.000 0.714 146 K HN 0.260 nan 8.250 nan 0.000 0.443 147 W N 1.614 122.780 121.300 -0.224 0.000 2.392 147 W HA -0.088 4.572 4.660 -0.000 0.000 0.279 147 W C 1.774 178.242 176.519 -0.085 0.000 1.225 147 W CA 0.663 57.868 57.345 -0.233 0.000 1.233 147 W CB -0.619 28.497 29.460 -0.572 0.000 1.122 147 W HN 0.278 nan 8.180 nan 0.000 0.561 148 E N -0.043 120.242 120.200 0.141 0.000 2.046 148 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 148 E C 2.386 178.898 176.600 -0.148 0.000 0.982 148 E CA 1.317 57.764 56.400 0.079 0.000 0.800 148 E CB -0.556 29.206 29.700 0.103 0.000 0.756 148 E HN 0.090 nan 8.360 nan 0.000 0.449 149 A N 1.556 124.329 122.820 -0.078 0.000 1.940 149 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 149 A C 2.291 179.810 177.584 -0.107 0.000 1.176 149 A CA 1.811 53.783 52.037 -0.108 0.000 0.631 149 A CB -0.501 18.487 19.000 -0.020 0.000 0.814 149 A HN 0.277 nan 8.150 nan 0.000 0.446 150 A N -2.390 120.419 122.820 -0.019 0.000 2.251 150 A HA 0.234 4.554 4.320 -0.000 0.000 0.209 150 A C 0.563 178.226 177.584 0.131 0.000 1.187 150 A CA 0.377 52.453 52.037 0.065 0.000 0.823 150 A CB -0.519 18.520 19.000 0.064 0.000 0.846 150 A HN 0.611 nan 8.150 nan 0.000 0.486 151 H N -1.411 117.715 119.070 0.094 0.000 2.748 151 H HA -0.132 4.424 4.556 -0.000 0.000 0.322 151 H C 1.046 176.412 175.328 0.064 0.000 1.208 151 H CA 0.575 56.676 56.048 0.089 0.000 1.151 151 H CB -1.889 27.900 29.762 0.045 0.000 1.505 151 H HN 0.298 nan 8.280 nan 0.000 0.429 152 V N -0.177 119.826 119.914 0.148 0.000 2.407 152 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 152 V C 2.640 178.798 176.094 0.106 0.000 1.041 152 V CA 1.871 64.186 62.300 0.026 0.000 1.040 152 V CB -0.576 31.104 31.823 -0.239 0.000 0.671 152 V HN 0.689 nan 8.190 nan 0.000 0.455 153 A N 0.353 123.348 122.820 0.292 0.000 1.917 153 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 153 A C 2.114 179.686 177.584 -0.019 0.000 1.182 153 A CA 2.361 54.418 52.037 0.033 0.000 0.633 153 A CB -0.549 18.369 19.000 -0.137 0.000 0.819 153 A HN 0.591 nan 8.150 nan 0.000 0.448 154 E N -0.796 119.430 120.200 0.043 0.000 2.077 154 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 154 E C 2.183 178.776 176.600 -0.011 0.000 0.989 154 E CA 1.448 57.858 56.400 0.016 0.000 0.800 154 E CB -0.217 29.514 29.700 0.052 0.000 0.746 154 E HN 0.817 nan 8.360 nan 0.000 0.452 155 Q N 0.123 119.915 119.800 -0.013 0.000 2.167 155 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 155 Q C 1.964 177.930 176.000 -0.056 0.000 0.970 155 Q CA 0.847 56.625 55.803 -0.041 0.000 0.855 155 Q CB 0.066 28.764 28.738 -0.066 0.000 0.911 155 Q HN 0.308 nan 8.270 nan 0.000 0.438 156 L N 0.014 121.184 121.223 -0.089 0.000 2.179 156 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 156 L C 2.703 179.577 176.870 0.007 0.000 1.096 156 L CA 0.877 55.665 54.840 -0.086 0.000 0.779 156 L CB -0.360 41.590 42.059 -0.182 0.000 0.922 156 L HN 0.231 nan 8.230 nan 0.000 0.443 157 R N 0.685 121.162 120.500 -0.039 0.000 2.083 157 R HA -0.222 4.118 4.340 -0.000 0.000 0.237 157 R C 2.304 178.561 176.300 -0.071 0.000 1.137 157 R CA 1.721 57.779 56.100 -0.069 0.000 0.951 157 R CB -0.306 29.941 30.300 -0.088 0.000 0.851 157 R HN 0.310 nan 8.270 nan 0.000 0.434 158 A N 0.060 122.862 122.820 -0.031 0.000 1.908 158 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 158 A C 2.068 179.667 177.584 0.024 0.000 1.181 158 A CA 1.522 53.548 52.037 -0.019 0.000 0.627 158 A CB -0.921 18.082 19.000 0.005 0.000 0.818 158 A HN 0.684 nan 8.150 nan 0.000 0.445 159 Y N 0.409 120.687 120.300 -0.038 0.000 2.163 159 Y HA -0.094 4.456 4.550 0.000 0.000 0.288 159 Y C 1.946 177.883 175.900 0.061 0.000 1.136 159 Y CA 1.833 59.941 58.100 0.013 0.000 1.147 159 Y CB -0.292 38.155 38.460 -0.022 0.000 0.987 159 Y HN 0.195 nan 8.280 nan 0.000 0.509 160 L N 0.072 121.332 121.223 0.062 0.000 2.046 160 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 160 L C 2.043 178.875 176.870 -0.064 0.000 1.077 160 L CA 1.812 56.694 54.840 0.069 0.000 0.747 160 L CB -0.485 41.720 42.059 0.243 0.000 0.896 160 L HN 0.285 nan 8.230 nan 0.000 0.432 161 E N -0.561 119.450 120.200 -0.315 0.000 2.442 161 E HA 0.025 4.375 4.350 -0.000 0.000 0.195 161 E C 1.622 178.093 176.600 -0.216 0.000 1.030 161 E CA 0.449 56.521 56.400 -0.545 0.000 0.869 161 E CB 0.287 29.575 29.700 -0.687 0.000 0.857 161 E HN 0.526 nan 8.360 nan 0.000 0.505 162 G N 0.690 109.404 108.800 -0.144 0.000 2.583 162 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.214 162 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.214 162 G C 1.342 176.209 174.900 -0.056 0.000 2.072 162 G CA 0.392 45.447 45.100 -0.076 0.000 0.745 162 G HN 0.020 nan 8.290 nan 0.000 0.762 163 T N 0.726 115.251 114.554 -0.048 0.000 2.592 163 T HA -0.318 4.031 4.350 -0.000 0.000 0.267 163 T C 2.311 177.022 174.700 0.018 0.000 1.060 163 T CA 1.838 63.969 62.100 0.052 0.000 1.167 163 T CB -0.929 67.991 68.868 0.087 0.000 0.863 163 T HN 0.413 nan 8.240 nan 0.000 0.431 164 c N 1.171 119.545 118.600 -0.378 0.000 2.393 164 c HA -0.110 4.460 4.570 -0.000 0.000 0.276 164 c C 2.808 176.934 174.090 0.060 0.000 1.215 164 c CA 1.036 57.259 56.329 -0.177 0.000 1.743 164 c CB -1.326 41.050 42.510 -0.224 0.000 2.044 164 c HN 0.433 nan 8.230 nan 0.000 0.464 165 V N 0.634 120.577 119.914 0.048 0.000 2.407 165 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 165 V C 2.407 178.506 176.094 0.009 0.000 1.055 165 V CA 2.421 64.766 62.300 0.075 0.000 1.049 165 V CB -0.773 31.125 31.823 0.125 0.000 0.662 165 V HN 0.624 nan 8.190 nan 0.000 0.455 166 E N -1.141 119.053 120.200 -0.009 0.000 2.031 166 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 166 E C 2.045 178.501 176.600 -0.239 0.000 0.994 166 E CA 1.879 58.211 56.400 -0.114 0.000 0.800 166 E CB -0.229 29.386 29.700 -0.141 0.000 0.752 166 E HN 0.706 nan 8.360 nan 0.000 0.447 167 W N 0.697 121.879 121.300 -0.197 0.000 2.388 167 W HA -0.114 4.546 4.660 -0.000 0.000 0.294 167 W C 2.180 178.338 176.519 -0.602 0.000 1.212 167 W CA 0.250 57.347 57.345 -0.414 0.000 1.271 167 W CB -0.492 28.828 29.460 -0.234 0.000 1.126 167 W HN 0.131 nan 8.180 nan 0.000 0.535 168 L N 1.316 122.493 121.223 -0.077 0.000 2.012 168 L HA -0.205 4.134 4.340 -0.000 0.000 0.210 168 L C 2.334 178.991 176.870 -0.355 0.000 1.073 168 L CA 1.944 56.712 54.840 -0.119 0.000 0.748 168 L CB -0.897 41.129 42.059 -0.056 0.000 0.891 168 L HN -0.045 nan 8.230 nan 0.000 0.431 169 R N -0.592 119.696 120.500 -0.353 0.000 2.081 169 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 169 R C 2.389 178.476 176.300 -0.356 0.000 1.131 169 R CA 1.602 57.438 56.100 -0.441 0.000 0.960 169 R CB -0.630 29.617 30.300 -0.088 0.000 0.856 169 R HN 0.470 nan 8.270 nan 0.000 0.436 170 R N 0.386 120.671 120.500 -0.358 0.000 2.073 170 R HA -0.175 4.164 4.340 -0.000 0.000 0.234 170 R C 1.871 178.022 176.300 -0.248 0.000 1.134 170 R CA 1.523 57.424 56.100 -0.332 0.000 0.952 170 R CB -0.279 29.712 30.300 -0.515 0.000 0.850 170 R HN 0.143 nan 8.270 nan 0.000 0.433 171 Y N 1.223 121.379 120.300 -0.240 0.000 2.114 171 Y HA -0.180 4.370 4.550 -0.000 0.000 0.284 171 Y C 2.282 177.807 175.900 -0.625 0.000 1.143 171 Y CA 1.024 58.873 58.100 -0.419 0.000 1.135 171 Y CB -0.830 37.335 38.460 -0.492 0.000 0.980 171 Y HN 0.038 nan 8.280 nan 0.000 0.499 172 L N -0.380 120.556 121.223 -0.479 0.000 2.081 172 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 172 L C 2.466 179.166 176.870 -0.284 0.000 1.080 172 L CA 1.853 56.343 54.840 -0.583 0.000 0.754 172 L CB -0.410 41.001 42.059 -1.080 0.000 0.893 172 L HN 0.186 nan 8.230 nan 0.000 0.433 173 E N 0.578 120.696 120.200 -0.137 0.000 2.021 173 E HA -0.133 4.216 4.350 -0.000 0.000 0.189 173 E C 1.794 178.367 176.600 -0.045 0.000 0.980 173 E CA 1.440 57.856 56.400 0.027 0.000 0.803 173 E CB -0.172 29.583 29.700 0.091 0.000 0.766 173 E HN 0.404 nan 8.360 nan 0.000 0.449 174 N N -0.609 118.055 118.700 -0.060 0.000 2.094 174 N HA -0.135 4.605 4.740 -0.000 0.000 0.191 174 N C 1.203 176.686 175.510 -0.044 0.000 1.023 174 N CA 1.077 54.124 53.050 -0.005 0.000 0.857 174 N CB -0.237 38.301 38.487 0.086 0.000 1.013 174 N HN 0.206 nan 8.380 nan 0.000 0.426 175 G N 0.688 109.317 108.800 -0.286 0.000 3.518 175 G HA2 0.013 3.973 3.960 -0.000 0.000 0.273 175 G HA3 0.013 3.973 3.960 -0.000 0.000 0.273 175 G C 0.883 175.580 174.900 -0.337 0.000 1.199 175 G CA -0.375 44.445 45.100 -0.466 0.000 0.899 175 G HN 0.164 nan 8.290 nan 0.000 0.533 176 K N 0.840 121.140 120.400 -0.166 0.000 2.030 176 K HA -0.255 4.065 4.320 -0.000 0.000 0.222 176 K C 2.073 178.644 176.600 -0.048 0.000 1.056 176 K CA 2.108 58.350 56.287 -0.076 0.000 0.957 176 K CB -0.127 32.367 32.500 -0.009 0.000 0.727 176 K HN 0.411 nan 8.250 nan 0.000 0.452 177 E N -0.850 119.336 120.200 -0.024 0.000 2.273 177 E HA -0.181 4.168 4.350 -0.000 0.000 0.198 177 E C 1.689 178.276 176.600 -0.023 0.000 1.002 177 E CA 1.686 58.084 56.400 -0.003 0.000 0.828 177 E CB 0.032 29.741 29.700 0.014 0.000 0.747 177 E HN 0.453 nan 8.360 nan 0.000 0.491 178 T N 0.236 114.751 114.554 -0.064 0.000 3.082 178 T HA 0.095 4.445 4.350 -0.000 0.000 0.235 178 T C 1.879 176.495 174.700 -0.139 0.000 0.991 178 T CA 0.104 62.142 62.100 -0.104 0.000 1.220 178 T CB -0.086 68.774 68.868 -0.014 0.000 0.909 178 T HN 0.014 nan 8.240 nan 0.000 0.424 179 L N 1.122 122.241 121.223 -0.173 0.000 2.131 179 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 179 L C 2.208 179.128 176.870 0.084 0.000 1.092 179 L CA 1.282 56.074 54.840 -0.081 0.000 0.759 179 L CB -0.514 41.328 42.059 -0.361 0.000 0.903 179 L HN 0.307 nan 8.230 nan 0.000 0.435 180 Q N 0.271 120.099 119.800 0.047 0.000 2.220 180 Q HA 0.090 4.430 4.340 -0.000 0.000 0.205 180 Q C 0.285 176.403 176.000 0.198 0.000 0.865 180 Q CA -0.252 55.647 55.803 0.159 0.000 0.960 180 Q CB 0.376 29.193 28.738 0.132 0.000 1.097 180 Q HN 0.494 nan 8.270 nan 0.000 0.493 181 R N 0.342 120.959 120.500 0.195 0.000 2.560 181 R HA 0.393 4.733 4.340 -0.000 0.000 0.270 181 R C -0.306 176.184 176.300 0.318 0.000 1.074 181 R CA -0.118 56.099 56.100 0.195 0.000 1.140 181 R CB 0.910 31.281 30.300 0.119 0.000 1.073 181 R HN -0.203 nan 8.270 nan 0.000 0.527 182 T N 0.970 115.683 114.554 0.266 0.000 2.930 182 T HA 0.184 4.534 4.350 -0.000 0.000 0.313 182 T C -1.381 173.496 174.700 0.295 0.000 1.019 182 T CA -0.921 61.367 62.100 0.314 0.000 1.004 182 T CB 0.772 69.775 68.868 0.225 0.000 0.987 182 T HN 0.618 nan 8.240 nan 0.000 0.456 183 D N 4.301 124.919 120.400 0.363 0.000 2.428 183 D HA 0.448 5.088 4.640 -0.000 0.000 0.221 183 D C 0.639 177.055 176.300 0.193 0.000 1.123 183 D CA -0.092 54.062 54.000 0.256 0.000 0.869 183 D CB 1.353 42.301 40.800 0.247 0.000 1.032 183 D HN 0.856 nan 8.370 nan 0.000 0.506 184 A N 4.777 127.685 122.820 0.147 0.000 2.561 184 A HA 0.213 4.533 4.320 -0.000 0.000 0.234 184 A C -1.933 175.657 177.584 0.011 0.000 1.055 184 A CA -0.661 51.416 52.037 0.067 0.000 0.756 184 A CB -0.213 18.836 19.000 0.083 0.000 0.986 184 A HN 0.327 nan 8.150 nan 0.000 0.505 185 P HA 0.206 nan 4.420 nan 0.000 0.275 185 P C -0.919 176.432 177.300 0.086 0.000 1.228 185 P CA -0.125 63.004 63.100 0.047 0.000 0.786 185 P CB 0.671 32.303 31.700 -0.115 0.000 0.927 186 K N 1.279 121.767 120.400 0.147 0.000 2.211 186 K HA 0.438 4.758 4.320 -0.000 0.000 0.275 186 K C 0.453 177.158 176.600 0.174 0.000 1.024 186 K CA -0.391 55.974 56.287 0.130 0.000 0.887 186 K CB 0.942 33.514 32.500 0.120 0.000 1.084 186 K HN 0.505 nan 8.250 nan 0.000 0.463 187 T N -0.227 114.418 114.554 0.152 0.000 2.908 187 T HA 0.518 4.867 4.350 -0.000 0.000 0.290 187 T C -0.579 174.268 174.700 0.244 0.000 1.034 187 T CA -0.894 61.311 62.100 0.174 0.000 1.010 187 T CB 1.513 70.432 68.868 0.085 0.000 1.068 187 T HN 0.829 nan 8.240 nan 0.000 0.481 188 H N 0.286 119.469 119.070 0.189 0.000 3.003 188 H HA 0.510 5.066 4.556 -0.000 0.000 0.327 188 H C -2.007 173.518 175.328 0.328 0.000 1.353 188 H CA -1.196 54.965 56.048 0.188 0.000 1.142 188 H CB 1.199 31.028 29.762 0.111 0.000 1.864 188 H HN 0.665 nan 8.280 nan 0.000 0.529 189 M N 1.229 121.073 119.600 0.406 0.000 2.598 189 M HA 0.428 4.908 4.480 -0.000 0.000 0.317 189 M C -0.682 176.017 176.300 0.664 0.000 1.179 189 M CA -0.593 55.006 55.300 0.498 0.000 0.936 189 M CB 2.561 35.554 32.600 0.655 0.000 1.713 189 M HN 0.646 nan 8.290 nan 0.000 0.460 190 T N 0.582 115.436 114.554 0.499 0.000 2.863 190 T HA 0.385 4.735 4.350 -0.000 0.000 0.285 190 T C -1.433 173.297 174.700 0.049 0.000 1.009 190 T CA -0.500 61.825 62.100 0.376 0.000 0.989 190 T CB 1.054 70.123 68.868 0.335 0.000 1.004 190 T HN 0.489 nan 8.240 nan 0.000 0.455 191 H N 2.603 121.536 119.070 -0.228 0.000 2.727 191 H HA 0.307 4.863 4.556 -0.000 0.000 0.330 191 H C -1.485 173.742 175.328 -0.167 0.000 0.986 191 H CA -0.343 55.388 56.048 -0.528 0.000 1.251 191 H CB 0.777 29.783 29.762 -1.261 0.000 1.493 191 H HN 0.661 nan 8.280 nan 0.000 0.515 192 H N 3.899 122.779 119.070 -0.317 0.000 2.906 192 H HA 0.408 4.964 4.556 -0.000 0.000 0.324 192 H C -1.041 174.150 175.328 -0.228 0.000 0.973 192 H CA -0.543 55.412 56.048 -0.156 0.000 1.321 192 H CB 1.106 30.794 29.762 -0.123 0.000 1.535 192 H HN 0.786 nan 8.280 nan 0.000 0.518 193 A N 4.694 127.239 122.820 -0.458 0.000 2.545 193 A HA 0.126 4.446 4.320 -0.000 0.000 0.253 193 A C 0.855 178.149 177.584 -0.484 0.000 1.074 193 A CA -0.064 51.738 52.037 -0.391 0.000 0.760 193 A CB 0.143 19.011 19.000 -0.220 0.000 1.005 193 A HN 0.591 nan 8.150 nan 0.000 0.506 194 V N 2.670 122.393 119.914 -0.319 0.000 2.599 194 V HA 0.026 4.146 4.120 -0.000 0.000 0.245 194 V C 1.406 177.411 176.094 -0.147 0.000 1.046 194 V CA 1.886 64.057 62.300 -0.216 0.000 1.065 194 V CB -0.755 30.960 31.823 -0.181 0.000 0.703 194 V HN 1.102 nan 8.190 nan 0.000 0.464 195 S N -0.411 115.207 115.700 -0.137 0.000 3.121 195 S HA 0.212 4.682 4.470 -0.000 0.000 0.324 195 S C 0.382 174.988 174.600 0.011 0.000 1.192 195 S CA 0.157 58.340 58.200 -0.028 0.000 0.937 195 S CB 1.067 64.300 63.200 0.054 0.000 1.336 195 S HN 0.321 nan 8.310 nan 0.000 0.664 196 D N 0.064 120.543 120.400 0.132 0.000 2.350 196 D HA -0.031 4.609 4.640 -0.000 0.000 0.213 196 D C 0.923 177.315 176.300 0.154 0.000 1.031 196 D CA 0.729 54.787 54.000 0.097 0.000 0.861 196 D CB -0.402 40.433 40.800 0.059 0.000 0.926 196 D HN 0.809 nan 8.370 nan 0.000 0.520 197 H N -1.282 117.759 119.070 -0.048 0.000 3.078 197 H HA 0.470 5.026 4.556 -0.000 0.000 0.263 197 H C -0.382 174.910 175.328 -0.061 0.000 1.177 197 H CA -0.396 55.626 56.048 -0.042 0.000 1.128 197 H CB 0.348 30.091 29.762 -0.032 0.000 1.623 197 H HN 0.063 nan 8.280 nan 0.000 0.592 198 E N 0.356 120.339 120.200 -0.362 0.000 2.413 198 E HA 0.768 5.118 4.350 -0.000 0.000 0.277 198 E C -1.377 175.035 176.600 -0.312 0.000 0.958 198 E CA -1.112 55.061 56.400 -0.378 0.000 0.779 198 E CB 2.899 32.297 29.700 -0.503 0.000 1.278 198 E HN 0.331 nan 8.360 nan 0.000 0.456 199 A N 0.792 123.392 122.820 -0.367 0.000 2.606 199 A HA 0.680 5.000 4.320 -0.000 0.000 0.293 199 A C -1.051 176.209 177.584 -0.540 0.000 1.082 199 A CA -0.645 51.108 52.037 -0.474 0.000 0.685 199 A CB 1.952 20.577 19.000 -0.625 0.000 1.284 199 A HN 0.379 nan 8.150 nan 0.000 0.408 200 T N 1.610 115.851 114.554 -0.521 0.000 2.829 200 T HA 0.597 4.947 4.350 -0.000 0.000 0.282 200 T C -0.494 173.861 174.700 -0.575 0.000 0.990 200 T CA -0.152 61.663 62.100 -0.476 0.000 1.028 200 T CB 0.630 69.319 68.868 -0.298 0.000 0.951 200 T HN 0.429 nan 8.240 nan 0.000 0.460 201 L N 3.168 124.037 121.223 -0.590 0.000 2.298 201 L HA 0.556 4.896 4.340 -0.000 0.000 0.284 201 L C 0.217 176.972 176.870 -0.191 0.000 1.013 201 L CA -0.727 53.832 54.840 -0.467 0.000 0.824 201 L CB 1.458 43.122 42.059 -0.658 0.000 1.221 201 L HN 0.422 nan 8.230 nan 0.000 0.418 202 R N 2.802 123.299 120.500 -0.006 0.000 2.393 202 R HA 0.464 4.804 4.340 -0.000 0.000 0.310 202 R C -1.225 175.199 176.300 0.207 0.000 0.968 202 R CA -0.387 55.717 56.100 0.007 0.000 0.867 202 R CB 1.610 31.703 30.300 -0.346 0.000 1.124 202 R HN 0.657 nan 8.270 nan 0.000 0.450 203 c N 6.721 125.465 118.600 0.240 0.000 2.281 203 c HA 0.557 5.126 4.570 -0.000 0.000 0.323 203 c C -1.109 172.966 174.090 -0.024 0.000 1.270 203 c CA -0.711 55.673 56.329 0.091 0.000 1.559 203 c CB -0.589 41.797 42.510 -0.206 0.000 2.239 203 c HN 0.896 nan 8.230 nan 0.000 0.488 204 W N 4.389 125.617 121.300 -0.119 0.000 2.469 204 W HA 0.610 5.270 4.660 -0.000 0.000 0.320 204 W C 0.070 176.597 176.519 0.012 0.000 1.086 204 W CA -0.416 56.890 57.345 -0.065 0.000 1.211 204 W CB 1.342 30.603 29.460 -0.331 0.000 1.298 204 W HN 0.897 nan 8.180 nan 0.000 0.525 205 A N 4.711 127.771 122.820 0.399 0.000 2.311 205 A HA 0.860 5.179 4.320 -0.000 0.000 0.306 205 A C -1.270 176.651 177.584 0.562 0.000 1.189 205 A CA -0.542 51.690 52.037 0.325 0.000 0.791 205 A CB 0.430 19.496 19.000 0.110 0.000 1.172 205 A HN 0.700 nan 8.150 nan 0.000 0.481 206 L N 0.987 122.492 121.223 0.471 0.000 2.327 206 L HA 0.580 4.920 4.340 -0.000 0.000 0.258 206 L C 0.978 178.012 176.870 0.274 0.000 1.024 206 L CA -0.893 54.171 54.840 0.373 0.000 0.825 206 L CB 1.987 44.204 42.059 0.263 0.000 1.386 206 L HN 0.775 nan 8.230 nan 0.000 0.417 207 S N 0.563 116.321 115.700 0.096 0.000 3.521 207 S HA -0.213 4.257 4.470 -0.000 0.000 0.328 207 S C -0.202 174.460 174.600 0.104 0.000 1.165 207 S CA 1.033 59.259 58.200 0.044 0.000 0.941 207 S CB -1.374 61.868 63.200 0.070 0.000 0.951 207 S HN 0.520 nan 8.310 nan 0.000 0.539 208 F N -0.641 119.373 119.950 0.105 0.000 2.380 208 F HA 0.824 5.351 4.527 -0.000 0.000 0.321 208 F C -0.413 175.587 175.800 0.334 0.000 1.103 208 F CA -1.345 56.687 58.000 0.052 0.000 1.067 208 F CB 0.586 39.426 39.000 -0.267 0.000 1.265 208 F HN 0.076 nan 8.300 nan 0.000 0.517 209 Y N 2.333 122.910 120.300 0.461 0.000 2.436 209 Y HA 0.419 4.968 4.550 -0.000 0.000 0.327 209 Y C -2.909 173.325 175.900 0.557 0.000 1.138 209 Y CA -2.326 56.078 58.100 0.505 0.000 1.042 209 Y CB 2.128 40.780 38.460 0.320 0.000 1.302 209 Y HN 0.548 nan 8.280 nan 0.000 0.439 210 P HA 0.179 nan 4.420 nan 0.000 0.277 210 P C -0.070 177.211 177.300 -0.032 0.000 1.276 210 P CA 0.466 63.178 63.100 -0.647 0.000 0.788 210 P CB 1.028 32.411 31.700 -0.527 0.000 1.114 211 A N -0.562 121.990 122.820 -0.446 0.000 2.015 211 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 211 A C 1.199 178.794 177.584 0.018 0.000 1.163 211 A CA 0.868 52.628 52.037 -0.462 0.000 0.646 211 A CB -1.146 17.099 19.000 -1.258 0.000 0.806 211 A HN 0.681 nan 8.150 nan 0.000 0.448 212 E N -0.309 119.830 120.200 -0.102 0.000 2.480 212 E HA 0.371 4.721 4.350 -0.000 0.000 0.258 212 E C -0.588 175.964 176.600 -0.080 0.000 0.984 212 E CA 0.200 56.534 56.400 -0.110 0.000 0.930 212 E CB 0.137 29.733 29.700 -0.174 0.000 0.936 212 E HN 0.462 nan 8.360 nan 0.000 0.466 213 I N 2.488 123.002 120.570 -0.093 0.000 3.021 213 I HA 0.271 4.441 4.170 -0.000 0.000 0.305 213 I C -1.529 174.520 176.117 -0.114 0.000 1.434 213 I CA -0.384 60.836 61.300 -0.133 0.000 0.969 213 I CB 2.505 40.287 38.000 -0.364 0.000 1.328 213 I HN 0.435 nan 8.210 nan 0.000 0.486 214 T N 5.802 120.292 114.554 -0.106 0.000 2.881 214 T HA 0.620 4.970 4.350 -0.000 0.000 0.291 214 T C -1.378 173.275 174.700 -0.078 0.000 0.990 214 T CA -0.284 61.769 62.100 -0.077 0.000 0.976 214 T CB 1.356 70.189 68.868 -0.058 0.000 0.970 214 T HN 0.382 nan 8.240 nan 0.000 0.438 215 L N 4.339 125.519 121.223 -0.072 0.000 2.406 215 L HA 0.818 5.158 4.340 -0.000 0.000 0.272 215 L C -0.319 176.517 176.870 -0.057 0.000 0.980 215 L CA 0.075 54.866 54.840 -0.082 0.000 0.831 215 L CB 1.749 43.753 42.059 -0.091 0.000 1.253 215 L HN 0.860 nan 8.230 nan 0.000 0.406 216 T N -0.337 114.180 114.554 -0.062 0.000 2.816 216 T HA 0.616 4.966 4.350 -0.000 0.000 0.299 216 T C -1.183 173.511 174.700 -0.011 0.000 1.230 216 T CA -0.698 61.403 62.100 0.002 0.000 1.007 216 T CB 0.932 69.812 68.868 0.020 0.000 1.289 216 T HN 0.493 nan 8.240 nan 0.000 0.508 217 W N 0.351 121.722 121.300 0.119 0.000 2.627 217 W HA 0.694 5.354 4.660 0.000 0.000 0.339 217 W C -0.048 176.553 176.519 0.137 0.000 1.058 217 W CA -0.529 56.926 57.345 0.183 0.000 1.223 217 W CB 2.104 31.675 29.460 0.184 0.000 1.389 217 W HN 0.700 nan 8.180 nan 0.000 0.541 218 Q N 1.995 122.098 119.800 0.503 0.000 2.359 218 Q HA 0.421 4.761 4.340 -0.000 0.000 0.274 218 Q C -1.002 175.086 176.000 0.147 0.000 1.074 218 Q CA -1.231 54.704 55.803 0.220 0.000 0.810 218 Q CB 3.089 31.862 28.738 0.059 0.000 1.342 218 Q HN 0.384 nan 8.270 nan 0.000 0.427 219 R N 2.022 122.472 120.500 -0.084 0.000 2.360 219 R HA 0.190 4.530 4.340 -0.000 0.000 0.318 219 R C -0.972 175.218 176.300 -0.183 0.000 0.950 219 R CA -0.112 55.756 56.100 -0.387 0.000 0.837 219 R CB 0.617 30.544 30.300 -0.623 0.000 1.165 219 R HN 0.669 nan 8.270 nan 0.000 0.458 220 D N 3.459 123.783 120.400 -0.127 0.000 2.911 220 D HA -0.188 4.452 4.640 -0.000 0.000 0.227 220 D C 0.698 176.987 176.300 -0.018 0.000 1.164 220 D CA 1.936 55.905 54.000 -0.051 0.000 0.782 220 D CB -1.056 39.706 40.800 -0.062 0.000 1.094 220 D HN 1.071 nan 8.370 nan 0.000 0.425 221 G N -1.211 107.592 108.800 0.005 0.000 2.148 221 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.254 221 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.254 221 G C 0.018 174.894 174.900 -0.041 0.000 0.981 221 G CA 0.584 45.684 45.100 -0.001 0.000 0.670 221 G HN 0.401 nan 8.290 nan 0.000 0.528 222 E N 0.435 120.610 120.200 -0.042 0.000 2.222 222 E HA 0.435 4.785 4.350 -0.000 0.000 0.267 222 E C -0.123 176.459 176.600 -0.031 0.000 0.963 222 E CA -0.924 55.451 56.400 -0.041 0.000 0.837 222 E CB 1.088 30.765 29.700 -0.039 0.000 1.183 222 E HN 0.227 nan 8.360 nan 0.000 0.403 223 D N 0.927 121.312 120.400 -0.025 0.000 2.629 223 D HA -0.132 4.508 4.640 -0.000 0.000 0.228 223 D C 0.045 176.357 176.300 0.021 0.000 1.127 223 D CA 0.927 54.924 54.000 -0.005 0.000 0.855 223 D CB 0.540 41.335 40.800 -0.009 0.000 1.180 223 D HN 0.092 nan 8.370 nan 0.000 0.484 224 Q N 2.120 121.955 119.800 0.058 0.000 2.023 224 Q HA 0.062 4.402 4.340 -0.000 0.000 0.211 224 Q C 1.211 177.264 176.000 0.089 0.000 0.787 224 Q CA -0.060 55.797 55.803 0.090 0.000 1.035 224 Q CB 0.487 29.327 28.738 0.171 0.000 1.221 224 Q HN 0.549 nan 8.270 nan 0.000 0.443 225 T N 1.350 115.941 114.554 0.061 0.000 2.592 225 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 225 T C 1.629 176.353 174.700 0.039 0.000 1.060 225 T CA 1.797 63.926 62.100 0.048 0.000 1.167 225 T CB 0.074 68.955 68.868 0.023 0.000 0.863 225 T HN 0.372 nan 8.240 nan 0.000 0.431 226 Q N 0.410 120.226 119.800 0.027 0.000 2.364 226 Q HA -0.076 4.264 4.340 -0.000 0.000 0.209 226 Q C 0.847 176.859 176.000 0.020 0.000 0.977 226 Q CA 0.877 56.691 55.803 0.018 0.000 0.885 226 Q CB 0.088 28.833 28.738 0.012 0.000 0.941 226 Q HN 0.588 nan 8.270 nan 0.000 0.464 227 D N -0.045 120.375 120.400 0.033 0.000 2.501 227 D HA 0.089 4.729 4.640 -0.000 0.000 0.226 227 D C -0.424 175.891 176.300 0.025 0.000 1.198 227 D CA 0.209 54.223 54.000 0.024 0.000 0.830 227 D CB 0.889 41.709 40.800 0.032 0.000 1.014 227 D HN -0.039 nan 8.370 nan 0.000 0.496 228 T N 0.788 115.372 114.554 0.051 0.000 2.824 228 T HA 0.222 4.572 4.350 -0.000 0.000 0.282 228 T C -0.284 174.456 174.700 0.067 0.000 0.993 228 T CA -0.604 61.548 62.100 0.086 0.000 0.967 228 T CB 2.745 71.718 68.868 0.175 0.000 0.960 228 T HN -0.036 nan 8.240 nan 0.000 0.441 229 E N 2.935 123.188 120.200 0.089 0.000 2.115 229 E HA 0.456 4.806 4.350 -0.000 0.000 0.282 229 E C -1.285 175.323 176.600 0.014 0.000 0.987 229 E CA -0.753 55.681 56.400 0.058 0.000 0.797 229 E CB 0.500 30.284 29.700 0.139 0.000 1.086 229 E HN 0.290 nan 8.360 nan 0.000 0.397 230 L N 6.884 128.035 121.223 -0.120 0.000 2.342 230 L HA 0.333 4.673 4.340 -0.000 0.000 0.276 230 L C -0.960 175.684 176.870 -0.376 0.000 0.997 230 L CA -0.918 53.795 54.840 -0.212 0.000 0.838 230 L CB 1.431 43.438 42.059 -0.087 0.000 1.224 230 L HN 0.422 nan 8.230 nan 0.000 0.416 231 V N 1.565 121.067 119.914 -0.687 0.000 2.785 231 V HA 0.489 4.609 4.120 -0.000 0.000 0.300 231 V C 0.504 176.394 176.094 -0.341 0.000 1.062 231 V CA -0.815 61.120 62.300 -0.608 0.000 1.029 231 V CB 0.996 32.250 31.823 -0.947 0.000 1.024 231 V HN 0.868 nan 8.190 nan 0.000 0.477 232 E N 1.431 121.497 120.200 -0.223 0.000 2.481 232 E HA 0.060 4.410 4.350 -0.000 0.000 0.263 232 E C 0.045 176.599 176.600 -0.077 0.000 0.992 232 E CA 0.126 56.452 56.400 -0.123 0.000 0.938 232 E CB 0.462 30.110 29.700 -0.087 0.000 0.933 232 E HN 0.904 nan 8.360 nan 0.000 0.453 233 T N 4.531 119.076 114.554 -0.015 0.000 2.928 233 T HA 0.080 4.430 4.350 -0.000 0.000 0.305 233 T C 0.080 174.845 174.700 0.108 0.000 1.035 233 T CA 0.261 62.413 62.100 0.087 0.000 1.145 233 T CB 0.185 69.116 68.868 0.104 0.000 0.963 233 T HN 0.416 nan 8.240 nan 0.000 0.545 234 R N 3.296 123.903 120.500 0.178 0.000 2.744 234 R HA 0.562 4.901 4.340 -0.000 0.000 0.279 234 R C -3.274 173.158 176.300 0.221 0.000 0.977 234 R CA -2.418 53.786 56.100 0.175 0.000 0.906 234 R CB 1.572 31.933 30.300 0.101 0.000 1.197 234 R HN 0.281 nan 8.270 nan 0.000 0.463 235 P HA 0.085 nan 4.420 nan 0.000 0.276 235 P C -0.026 177.201 177.300 -0.122 0.000 1.235 235 P CA -0.129 62.910 63.100 -0.102 0.000 0.772 235 P CB 1.722 33.398 31.700 -0.040 0.000 0.871 236 A N 3.257 125.939 122.820 -0.230 0.000 2.067 236 A HA 0.288 4.608 4.320 -0.000 0.000 0.217 236 A C 1.672 179.187 177.584 -0.115 0.000 1.156 236 A CA 1.339 53.298 52.037 -0.130 0.000 0.683 236 A CB -1.171 17.743 19.000 -0.145 0.000 0.808 236 A HN 0.698 nan 8.150 nan 0.000 0.455 237 G N -0.151 108.553 108.800 -0.159 0.000 2.195 237 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.224 237 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.224 237 G C 0.303 175.134 174.900 -0.116 0.000 0.990 237 G CA 0.800 45.832 45.100 -0.113 0.000 0.639 237 G HN 0.825 nan 8.290 nan 0.000 0.514 238 D N -0.455 119.858 120.400 -0.145 0.000 2.479 238 D HA 0.448 5.088 4.640 -0.000 0.000 0.218 238 D C 1.644 177.856 176.300 -0.147 0.000 1.177 238 D CA 0.645 54.572 54.000 -0.121 0.000 0.830 238 D CB -0.189 40.552 40.800 -0.097 0.000 1.014 238 D HN 1.543 nan 8.370 nan 0.000 0.503 239 G N 0.063 108.736 108.800 -0.212 0.000 2.218 239 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.216 239 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.216 239 G C 0.546 175.267 174.900 -0.299 0.000 0.994 239 G CA 0.312 45.283 45.100 -0.215 0.000 0.637 239 G HN 0.777 nan 8.290 nan 0.000 0.505 240 T N -1.379 112.952 114.554 -0.372 0.000 2.893 240 T HA 0.824 5.174 4.350 -0.000 0.000 0.279 240 T C -0.158 174.017 174.700 -0.875 0.000 0.991 240 T CA -0.678 61.207 62.100 -0.359 0.000 0.950 240 T CB 2.088 70.856 68.868 -0.166 0.000 1.223 240 T HN 0.447 nan 8.240 nan 0.000 0.585 241 F N -0.368 119.287 119.950 -0.492 0.000 2.620 241 F HA 0.604 5.131 4.527 -0.000 0.000 0.320 241 F C 0.019 175.318 175.800 -0.836 0.000 1.069 241 F CA -0.997 56.598 58.000 -0.674 0.000 0.953 241 F CB 2.386 40.909 39.000 -0.795 0.000 1.322 241 F HN 0.631 nan 8.300 nan 0.000 0.479 242 Q N 0.854 120.595 119.800 -0.099 0.000 2.456 242 Q HA 0.723 5.063 4.340 -0.000 0.000 0.283 242 Q C -1.583 174.670 176.000 0.423 0.000 1.084 242 Q CA -1.374 54.587 55.803 0.262 0.000 0.801 242 Q CB 3.834 32.760 28.738 0.313 0.000 1.434 242 Q HN 0.545 nan 8.270 nan 0.000 0.419 243 K N 1.023 121.715 120.400 0.486 0.000 2.587 243 K HA 0.496 4.816 4.320 -0.000 0.000 0.276 243 K C -2.046 174.665 176.600 0.186 0.000 0.956 243 K CA -0.616 55.806 56.287 0.226 0.000 0.857 243 K CB 2.029 34.657 32.500 0.214 0.000 1.431 243 K HN 0.801 nan 8.250 nan 0.000 0.420 244 W N 0.747 121.955 121.300 -0.154 0.000 3.118 244 W HA 0.811 5.471 4.660 -0.000 0.000 0.328 244 W C -1.984 174.409 176.519 -0.210 0.000 1.239 244 W CA -1.049 56.085 57.345 -0.352 0.000 1.176 244 W CB 1.261 30.116 29.460 -1.008 0.000 1.433 244 W HN 0.693 nan 8.180 nan 0.000 0.562 245 A N 1.320 124.372 122.820 0.387 0.000 2.449 245 A HA 0.924 5.244 4.320 -0.000 0.000 0.302 245 A C -1.428 176.585 177.584 0.715 0.000 1.048 245 A CA -0.474 51.830 52.037 0.445 0.000 0.708 245 A CB 1.471 20.634 19.000 0.272 0.000 1.274 245 A HN 1.419 nan 8.150 nan 0.000 0.410 246 A N 0.839 123.989 122.820 0.549 0.000 2.475 246 A HA 0.849 5.169 4.320 -0.000 0.000 0.301 246 A C -0.584 176.911 177.584 -0.148 0.000 1.059 246 A CA -0.128 52.015 52.037 0.177 0.000 0.710 246 A CB 1.503 20.533 19.000 0.050 0.000 1.288 246 A HN 2.257 nan 8.150 nan 0.000 0.408 247 V N -0.623 118.945 119.914 -0.576 0.000 2.876 247 V HA 0.794 4.914 4.120 -0.000 0.000 0.312 247 V C -0.561 175.192 176.094 -0.568 0.000 1.085 247 V CA -0.861 61.105 62.300 -0.556 0.000 0.945 247 V CB 1.399 32.772 31.823 -0.751 0.000 1.017 247 V HN 0.712 nan 8.190 nan 0.000 0.428 248 V N 4.202 123.879 119.914 -0.395 0.000 2.389 248 V HA 0.327 4.447 4.120 -0.000 0.000 0.264 248 V C 0.248 176.082 176.094 -0.433 0.000 1.049 248 V CA -0.213 61.862 62.300 -0.375 0.000 0.932 248 V CB 1.167 32.843 31.823 -0.245 0.000 1.011 248 V HN 0.738 nan 8.190 nan 0.000 0.475 249 V N 8.887 128.476 119.914 -0.542 0.000 2.407 249 V HA 0.321 4.441 4.120 -0.000 0.000 0.278 249 V C -2.087 173.844 176.094 -0.272 0.000 1.037 249 V CA -1.887 60.103 62.300 -0.517 0.000 0.900 249 V CB 1.768 33.156 31.823 -0.725 0.000 0.983 249 V HN 0.731 nan 8.190 nan 0.000 0.459 250 P HA 0.107 nan 4.420 nan 0.000 0.269 250 P C -0.164 177.111 177.300 -0.042 0.000 1.209 250 P CA -0.169 62.888 63.100 -0.071 0.000 0.776 250 P CB 0.318 32.025 31.700 0.012 0.000 0.876 251 S N 1.454 117.137 115.700 -0.029 0.000 2.563 251 S HA 0.245 4.715 4.470 -0.000 0.000 0.294 251 S C 1.375 175.998 174.600 0.039 0.000 1.279 251 S CA 0.275 58.480 58.200 0.008 0.000 1.069 251 S CB -0.903 62.320 63.200 0.038 0.000 0.828 251 S HN 1.030 nan 8.310 nan 0.000 0.497 252 G N 2.578 111.410 108.800 0.053 0.000 2.162 252 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 252 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 252 G C 0.264 175.220 174.900 0.093 0.000 0.976 252 G CA 0.501 45.644 45.100 0.071 0.000 0.655 252 G HN 0.795 nan 8.290 nan 0.000 0.533 253 Q N -0.830 119.036 119.800 0.110 0.000 2.155 253 Q HA 0.319 4.659 4.340 -0.000 0.000 0.220 253 Q C 1.541 177.699 176.000 0.264 0.000 0.819 253 Q CA 0.035 55.944 55.803 0.176 0.000 1.032 253 Q CB 0.422 29.289 28.738 0.214 0.000 1.151 253 Q HN 0.505 nan 8.270 nan 0.000 0.487 254 E N 1.647 121.963 120.200 0.194 0.000 2.118 254 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 254 E C 2.000 178.809 176.600 0.349 0.000 0.992 254 E CA 1.411 57.948 56.400 0.228 0.000 0.804 254 E CB 0.087 29.924 29.700 0.229 0.000 0.741 254 E HN 0.379 nan 8.360 nan 0.000 0.458 255 Q N 0.522 120.491 119.800 0.281 0.000 2.291 255 Q HA -0.126 4.214 4.340 -0.000 0.000 0.205 255 Q C 1.576 177.708 176.000 0.219 0.000 0.970 255 Q CA 1.132 57.080 55.803 0.242 0.000 0.876 255 Q CB -0.221 28.617 28.738 0.166 0.000 0.935 255 Q HN 0.296 nan 8.270 nan 0.000 0.455 256 R N -0.381 120.245 120.500 0.210 0.000 2.193 256 R HA 0.052 4.392 4.340 -0.000 0.000 0.213 256 R C 0.046 176.362 176.300 0.026 0.000 1.055 256 R CA 0.383 56.517 56.100 0.058 0.000 0.995 256 R CB 0.016 30.261 30.300 -0.091 0.000 0.893 256 R HN 0.215 nan 8.270 nan 0.000 0.459 257 Y N 0.793 121.202 120.300 0.183 0.000 2.308 257 Y HA 0.178 4.728 4.550 -0.000 0.000 0.329 257 Y C 0.675 176.843 175.900 0.447 0.000 1.111 257 Y CA -0.526 57.754 58.100 0.299 0.000 1.179 257 Y CB 1.502 40.075 38.460 0.188 0.000 1.201 257 Y HN -0.098 nan 8.280 nan 0.000 0.483 258 T N -0.627 114.308 114.554 0.635 0.000 2.876 258 T HA 0.459 4.809 4.350 -0.000 0.000 0.289 258 T C -0.997 173.836 174.700 0.222 0.000 1.014 258 T CA -0.890 61.444 62.100 0.388 0.000 0.986 258 T CB 1.143 70.193 68.868 0.304 0.000 1.021 258 T HN 0.775 nan 8.240 nan 0.000 0.458 259 c N 4.355 122.765 118.600 -0.317 0.000 2.295 259 c HA 0.578 5.148 4.570 -0.000 0.000 0.331 259 c C -0.243 173.567 174.090 -0.466 0.000 1.280 259 c CA -0.366 55.529 56.329 -0.723 0.000 1.746 259 c CB -0.935 40.965 42.510 -1.016 0.000 2.328 259 c HN 0.997 nan 8.230 nan 0.000 0.521 260 H N 4.112 123.019 119.070 -0.272 0.000 2.469 260 H HA 0.600 5.156 4.556 -0.000 0.000 0.342 260 H C -0.835 174.405 175.328 -0.146 0.000 1.115 260 H CA -0.458 55.500 56.048 -0.149 0.000 1.204 260 H CB 1.900 31.610 29.762 -0.085 0.000 1.492 260 H HN 0.507 nan 8.280 nan 0.000 0.499 261 V N 3.529 123.415 119.914 -0.047 0.000 2.577 261 V HA 0.211 4.331 4.120 -0.000 0.000 0.303 261 V C -0.440 175.636 176.094 -0.029 0.000 1.042 261 V CA -0.837 61.427 62.300 -0.061 0.000 0.872 261 V CB 2.078 33.848 31.823 -0.088 0.000 0.998 261 V HN 0.742 nan 8.190 nan 0.000 0.423 262 Q N 2.936 122.716 119.800 -0.033 0.000 2.330 262 Q HA 0.687 5.027 4.340 -0.000 0.000 0.269 262 Q C -1.346 174.649 176.000 -0.009 0.000 1.022 262 Q CA -0.648 55.143 55.803 -0.020 0.000 0.796 262 Q CB 2.718 31.436 28.738 -0.033 0.000 1.271 262 Q HN 0.871 nan 8.270 nan 0.000 0.450 263 H N -0.099 118.915 119.070 -0.093 0.000 3.046 263 H HA 0.050 4.605 4.556 -0.000 0.000 0.363 263 H C 0.063 175.365 175.328 -0.043 0.000 1.203 263 H CA -0.371 55.618 56.048 -0.099 0.000 1.169 263 H CB 1.695 31.382 29.762 -0.126 0.000 1.851 263 H HN 0.743 nan 8.280 nan 0.000 0.546 264 E N 2.207 122.122 120.200 -0.475 0.000 2.267 264 E HA -0.085 4.265 4.350 -0.000 0.000 0.197 264 E C 1.269 177.881 176.600 0.019 0.000 0.998 264 E CA 1.476 57.749 56.400 -0.211 0.000 0.830 264 E CB -0.249 29.289 29.700 -0.269 0.000 0.751 264 E HN 0.762 nan 8.360 nan 0.000 0.491 265 G N 0.280 109.250 108.800 0.284 0.000 2.985 265 G HA2 0.113 4.073 3.960 -0.000 0.000 0.209 265 G HA3 0.113 4.073 3.960 -0.000 0.000 0.209 265 G C 0.261 175.269 174.900 0.180 0.000 1.165 265 G CA -0.269 45.010 45.100 0.299 0.000 0.776 265 G HN 0.099 nan 8.290 nan 0.000 0.541 266 L N 1.601 122.910 121.223 0.143 0.000 2.298 266 L HA 0.302 4.642 4.340 -0.000 0.000 0.284 266 L C -0.883 176.016 176.870 0.048 0.000 1.013 266 L CA -1.923 52.966 54.840 0.082 0.000 0.824 266 L CB 2.296 44.397 42.059 0.069 0.000 1.221 266 L HN -0.066 nan 8.230 nan 0.000 0.418 267 P HA -0.159 nan 4.420 nan 0.000 0.214 267 P C -0.190 177.120 177.300 0.017 0.000 1.163 267 P CA 1.418 64.533 63.100 0.025 0.000 0.889 267 P CB 0.299 32.014 31.700 0.024 0.000 0.790 268 K N -0.316 120.093 120.400 0.016 0.000 2.208 268 K HA 0.540 4.860 4.320 -0.000 0.000 0.247 268 K C -2.611 173.995 176.600 0.010 0.000 0.953 268 K CA -2.527 53.767 56.287 0.011 0.000 0.837 268 K CB 0.715 33.220 32.500 0.008 0.000 1.131 268 K HN -0.087 nan 8.250 nan 0.000 0.431 269 P HA 0.089 nan 4.420 nan 0.000 0.272 269 P C -0.807 176.487 177.300 -0.011 0.000 1.223 269 P CA -0.260 62.844 63.100 0.007 0.000 0.784 269 P CB 0.509 32.224 31.700 0.025 0.000 0.923 270 L N 1.748 122.950 121.223 -0.034 0.000 2.312 270 L HA 0.384 4.724 4.340 -0.000 0.000 0.281 270 L C 0.194 176.962 176.870 -0.170 0.000 1.070 270 L CA -0.008 54.787 54.840 -0.075 0.000 0.805 270 L CB 1.093 43.110 42.059 -0.071 0.000 1.174 270 L HN 0.311 nan 8.230 nan 0.000 0.434 271 T N 4.619 119.055 114.554 -0.197 0.000 2.892 271 T HA 0.509 4.859 4.350 -0.000 0.000 0.311 271 T C -0.236 174.330 174.700 -0.223 0.000 1.033 271 T CA -0.422 61.463 62.100 -0.359 0.000 0.991 271 T CB 0.613 69.326 68.868 -0.258 0.000 0.981 271 T HN 0.258 nan 8.240 nan 0.000 0.457 272 L N 2.781 123.860 121.223 -0.241 0.000 2.334 272 L HA 0.762 5.102 4.340 -0.000 0.000 0.272 272 L C 0.244 177.100 176.870 -0.023 0.000 1.020 272 L CA -1.150 53.627 54.840 -0.104 0.000 0.812 272 L CB 1.816 43.820 42.059 -0.092 0.000 1.264 272 L HN 0.400 nan 8.230 nan 0.000 0.439 273 R N 1.159 121.711 120.500 0.086 0.000 2.604 273 R HA 0.230 4.570 4.340 -0.000 0.000 0.270 273 R C -1.749 174.709 176.300 0.264 0.000 1.052 273 R CA -0.665 55.565 56.100 0.216 0.000 0.902 273 R CB 2.261 32.654 30.300 0.156 0.000 1.233 273 R HN 0.705 nan 8.270 nan 0.000 0.455 274 W N 6.099 127.526 121.300 0.212 0.000 2.345 274 W HA 0.248 4.908 4.660 0.001 0.000 0.308 274 W C -0.919 175.675 176.519 0.124 0.000 1.273 274 W CA 0.389 57.843 57.345 0.180 0.000 1.243 274 W CB 0.610 30.209 29.460 0.232 0.000 1.260 274 W HN 0.840 nan 8.180 nan 0.000 0.509 275 E N 0.000 119.991 120.200 -0.349 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 275 E CA 0.000 56.288 56.400 -0.187 0.000 0.976 275 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440