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 1i7r_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 0.000 174.779 174.900 -0.202 0.000 0.946 1 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 2 S N 0.542 116.117 115.700 -0.208 0.000 2.580 2 S HA 0.527 4.997 4.470 -0.000 0.000 0.266 2 S C -0.158 174.145 174.600 -0.496 0.000 1.354 2 S CA -0.113 57.970 58.200 -0.195 0.000 1.008 2 S CB 0.378 63.516 63.200 -0.104 0.000 0.898 2 S HN 0.570 nan 8.310 nan 0.000 0.555 3 H N -0.432 118.624 119.070 -0.022 0.000 2.985 3 H HA 0.622 5.178 4.556 -0.000 0.000 0.360 3 H C -0.654 174.655 175.328 -0.031 0.000 1.221 3 H CA -0.634 55.382 56.048 -0.053 0.000 1.121 3 H CB 1.905 31.571 29.762 -0.160 0.000 1.854 3 H HN 0.722 nan 8.280 nan 0.000 0.551 4 S N 0.688 116.473 115.700 0.141 0.000 2.579 4 S HA 0.634 5.104 4.470 -0.000 0.000 0.272 4 S C -0.868 173.814 174.600 0.137 0.000 1.141 4 S CA -0.955 57.315 58.200 0.117 0.000 0.843 4 S CB 2.818 66.071 63.200 0.088 0.000 1.122 4 S HN 0.575 nan 8.310 nan 0.000 0.468 5 M N 1.920 121.617 119.600 0.163 0.000 2.326 5 M HA 0.653 5.133 4.480 -0.000 0.000 0.306 5 M C -1.504 174.889 176.300 0.155 0.000 1.054 5 M CA -0.314 55.111 55.300 0.209 0.000 0.922 5 M CB 1.554 34.335 32.600 0.303 0.000 1.632 5 M HN 0.796 nan 8.290 nan 0.000 0.436 6 R N 3.347 123.853 120.500 0.009 0.000 2.698 6 R HA 0.450 4.790 4.340 -0.000 0.000 0.275 6 R C -2.118 173.812 176.300 -0.618 0.000 1.001 6 R CA -0.650 55.276 56.100 -0.289 0.000 0.896 6 R CB 2.064 31.989 30.300 -0.626 0.000 1.218 6 R HN 0.730 nan 8.270 nan 0.000 0.462 7 Y N 1.303 121.153 120.300 -0.750 0.000 2.350 7 Y HA 0.472 5.022 4.550 -0.000 0.000 0.338 7 Y C -0.555 174.725 175.900 -1.033 0.000 0.961 7 Y CA -0.570 56.988 58.100 -0.904 0.000 1.100 7 Y CB 1.509 39.413 38.460 -0.928 0.000 1.179 7 Y HN 0.352 nan 8.280 nan 0.000 0.454 8 F N 4.120 123.797 119.950 -0.456 0.000 2.467 8 F HA 0.559 5.086 4.527 -0.000 0.000 0.336 8 F C -1.064 174.440 175.800 -0.493 0.000 1.123 8 F CA -1.427 56.373 58.000 -0.334 0.000 0.964 8 F CB 0.838 39.729 39.000 -0.182 0.000 1.136 8 F HN 0.211 nan 8.300 nan 0.000 0.447 9 F N 0.824 120.769 119.950 -0.008 0.000 2.507 9 F HA 0.632 5.159 4.527 -0.000 0.000 0.325 9 F C -0.015 175.648 175.800 -0.228 0.000 1.116 9 F CA -0.815 57.058 58.000 -0.212 0.000 0.930 9 F CB 2.357 41.237 39.000 -0.201 0.000 1.146 9 F HN 0.226 nan 8.300 nan 0.000 0.447 10 T N 1.553 116.005 114.554 -0.171 0.000 2.841 10 T HA 0.450 4.800 4.350 -0.000 0.000 0.285 10 T C -0.682 173.978 174.700 -0.067 0.000 0.991 10 T CA -0.732 61.315 62.100 -0.087 0.000 0.966 10 T CB 1.550 70.374 68.868 -0.073 0.000 0.962 10 T HN 0.453 nan 8.240 nan 0.000 0.438 11 S N 2.168 117.927 115.700 0.098 0.000 2.478 11 S HA 0.690 5.160 4.470 -0.000 0.000 0.312 11 S C -0.608 174.104 174.600 0.187 0.000 1.094 11 S CA -0.583 57.753 58.200 0.227 0.000 1.081 11 S CB 0.907 64.324 63.200 0.362 0.000 1.007 11 S HN 0.512 nan 8.310 nan 0.000 0.475 12 V N 4.069 124.078 119.914 0.158 0.000 2.483 12 V HA 0.448 4.568 4.120 -0.000 0.000 0.297 12 V C 0.081 176.247 176.094 0.119 0.000 1.027 12 V CA -0.911 61.459 62.300 0.118 0.000 0.855 12 V CB 1.839 33.701 31.823 0.065 0.000 0.995 12 V HN 0.949 nan 8.190 nan 0.000 0.424 13 S N 5.152 120.928 115.700 0.127 0.000 2.580 13 S HA 0.562 5.031 4.470 -0.000 0.000 0.274 13 S C 0.054 174.695 174.600 0.069 0.000 1.329 13 S CA -0.769 57.498 58.200 0.112 0.000 1.036 13 S CB 0.665 63.952 63.200 0.144 0.000 0.919 13 S HN 0.834 nan 8.310 nan 0.000 0.515 14 R N 0.363 120.899 120.500 0.060 0.000 2.585 14 R HA 0.344 4.684 4.340 -0.000 0.000 0.278 14 R C -3.342 172.980 176.300 0.036 0.000 1.663 14 R CA -1.799 54.324 56.100 0.038 0.000 1.592 14 R CB -0.052 30.267 30.300 0.032 0.000 1.200 14 R HN 0.346 nan 8.270 nan 0.000 0.611 15 P HA -0.050 nan 4.420 nan 0.000 0.255 15 P C 0.878 178.194 177.300 0.027 0.000 1.173 15 P CA 1.633 64.756 63.100 0.038 0.000 0.780 15 P CB 0.471 32.197 31.700 0.042 0.000 0.758 16 G N 3.325 112.141 108.800 0.027 0.000 2.148 16 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.254 16 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.254 16 G C 0.678 175.589 174.900 0.018 0.000 0.981 16 G CA -0.349 44.764 45.100 0.021 0.000 0.670 16 G HN 0.485 nan 8.290 nan 0.000 0.528 17 R N 0.264 120.776 120.500 0.020 0.000 2.816 17 R HA 0.531 4.870 4.340 -0.000 0.000 0.382 17 R C 1.085 177.398 176.300 0.021 0.000 1.140 17 R CA 0.414 56.524 56.100 0.017 0.000 1.050 17 R CB -0.196 30.112 30.300 0.014 0.000 1.396 17 R HN 1.732 nan 8.270 nan 0.000 0.583 18 G N 0.934 109.748 108.800 0.023 0.000 2.710 18 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.668 18 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.668 18 G C -0.512 174.410 174.900 0.036 0.000 1.320 18 G CA -0.918 44.198 45.100 0.027 0.000 0.860 18 G HN 0.151 nan 8.290 nan 0.000 0.538 19 E N 0.828 121.052 120.200 0.041 0.000 2.447 19 E HA 0.248 4.598 4.350 -0.000 0.000 0.259 19 E C -1.787 174.855 176.600 0.070 0.000 1.196 19 E CA -0.578 55.855 56.400 0.054 0.000 0.995 19 E CB -0.181 29.550 29.700 0.053 0.000 0.974 19 E HN 0.455 nan 8.360 nan 0.000 0.465 20 P HA 0.069 nan 4.420 nan 0.000 0.269 20 P C -0.189 177.196 177.300 0.141 0.000 1.209 20 P CA -0.021 63.151 63.100 0.119 0.000 0.776 20 P CB 0.449 32.237 31.700 0.147 0.000 0.876 21 R N 2.257 122.838 120.500 0.135 0.000 2.340 21 R HA 0.459 4.799 4.340 -0.000 0.000 0.300 21 R C -1.213 175.227 176.300 0.233 0.000 1.069 21 R CA -0.213 55.971 56.100 0.140 0.000 0.984 21 R CB -0.187 30.159 30.300 0.076 0.000 1.003 21 R HN 0.446 nan 8.270 nan 0.000 0.459 22 F N 5.923 125.923 119.950 0.083 0.000 2.539 22 F HA 0.551 5.078 4.527 -0.000 0.000 0.318 22 F C -1.365 174.515 175.800 0.133 0.000 1.135 22 F CA -0.846 57.229 58.000 0.126 0.000 0.915 22 F CB 1.121 40.236 39.000 0.191 0.000 1.176 22 F HN 0.377 nan 8.300 nan 0.000 0.440 23 I N 5.798 126.076 120.570 -0.485 0.000 2.466 23 I HA 0.666 4.836 4.170 -0.000 0.000 0.289 23 I C -0.767 175.059 176.117 -0.486 0.000 1.026 23 I CA -0.925 60.172 61.300 -0.337 0.000 1.078 23 I CB 1.904 39.799 38.000 -0.175 0.000 1.249 23 I HN 0.754 nan 8.210 nan 0.000 0.429 24 A N 6.527 129.204 122.820 -0.237 0.000 2.343 24 A HA 0.872 5.192 4.320 -0.000 0.000 0.316 24 A C -0.691 176.783 177.584 -0.183 0.000 1.104 24 A CA -0.553 51.336 52.037 -0.245 0.000 0.768 24 A CB 1.522 20.541 19.000 0.031 0.000 1.213 24 A HN 0.588 nan 8.150 nan 0.000 0.456 25 V N -0.296 119.454 119.914 -0.273 0.000 2.876 25 V HA 1.003 5.123 4.120 -0.000 0.000 0.312 25 V C 0.034 175.897 176.094 -0.386 0.000 1.085 25 V CA -0.180 61.980 62.300 -0.232 0.000 0.945 25 V CB 1.585 33.368 31.823 -0.066 0.000 1.017 25 V HN 1.470 nan 8.190 nan 0.000 0.428 26 G N 1.668 110.093 108.800 -0.625 0.000 2.566 26 G HA2 0.721 4.680 3.960 -0.000 0.000 0.311 26 G HA3 0.721 4.680 3.960 -0.000 0.000 0.311 26 G C -2.015 172.498 174.900 -0.646 0.000 1.322 26 G CA -0.613 43.878 45.100 -1.016 0.000 0.969 26 G HN 0.677 nan 8.290 nan 0.000 0.490 27 Y N 0.227 120.416 120.300 -0.184 0.000 2.536 27 Y HA 0.587 5.137 4.550 -0.000 0.000 0.347 27 Y C -0.181 175.916 175.900 0.329 0.000 1.000 27 Y CA -0.897 57.328 58.100 0.208 0.000 1.051 27 Y CB 2.978 41.516 38.460 0.131 0.000 1.259 27 Y HN 0.369 nan 8.280 nan 0.000 0.468 28 V N 3.664 123.871 119.914 0.488 0.000 2.376 28 V HA 0.298 4.418 4.120 -0.000 0.000 0.287 28 V C -0.415 175.865 176.094 0.310 0.000 1.015 28 V CA -0.822 61.642 62.300 0.274 0.000 0.834 28 V CB 0.672 32.536 31.823 0.067 0.000 1.001 28 V HN 0.975 nan 8.190 nan 0.000 0.428 29 D N 3.316 123.866 120.400 0.250 0.000 3.685 29 D HA -0.233 4.407 4.640 -0.000 0.000 0.152 29 D C 0.523 176.987 176.300 0.273 0.000 0.966 29 D CA 1.771 55.903 54.000 0.220 0.000 1.085 29 D CB -0.294 40.654 40.800 0.247 0.000 0.521 29 D HN 0.667 nan 8.370 nan 0.000 0.543 30 D N 0.599 121.191 120.400 0.320 0.000 2.388 30 D HA 0.131 4.771 4.640 -0.000 0.000 0.221 30 D C -0.206 176.511 176.300 0.694 0.000 1.133 30 D CA 0.425 54.679 54.000 0.423 0.000 0.831 30 D CB 0.208 41.154 40.800 0.243 0.000 0.962 30 D HN 0.059 nan 8.370 nan 0.000 0.502 31 T N 1.055 115.996 114.554 0.646 0.000 2.758 31 T HA 0.165 4.515 4.350 -0.000 0.000 0.285 31 T C 0.069 174.981 174.700 0.354 0.000 0.981 31 T CA -0.514 61.888 62.100 0.503 0.000 0.965 31 T CB 2.382 71.521 68.868 0.452 0.000 0.927 31 T HN -0.047 nan 8.240 nan 0.000 0.448 32 Q N 2.446 122.258 119.800 0.020 0.000 2.327 32 Q HA 0.302 4.642 4.340 -0.000 0.000 0.254 32 Q C -0.217 175.698 176.000 -0.142 0.000 0.952 32 Q CA -0.243 55.262 55.803 -0.497 0.000 0.884 32 Q CB 0.380 28.702 28.738 -0.695 0.000 1.224 32 Q HN 0.821 nan 8.270 nan 0.000 0.422 33 F N 2.111 121.836 119.950 -0.375 0.000 2.834 33 F HA 0.311 4.838 4.527 -0.000 0.000 0.332 33 F C -0.482 175.151 175.800 -0.278 0.000 1.056 33 F CA -0.387 57.365 58.000 -0.413 0.000 1.178 33 F CB 0.217 38.842 39.000 -0.625 0.000 1.037 33 F HN 0.186 nan 8.300 nan 0.000 0.580 34 V N 0.246 119.754 119.914 -0.677 0.000 3.206 34 V HA 0.889 5.009 4.120 -0.000 0.000 0.305 34 V C -0.951 174.975 176.094 -0.279 0.000 1.257 34 V CA -1.192 60.888 62.300 -0.367 0.000 1.057 34 V CB 1.953 33.609 31.823 -0.280 0.000 1.075 34 V HN 0.593 nan 8.190 nan 0.000 0.443 35 R N 0.878 121.321 120.500 -0.094 0.000 2.692 35 R HA 0.837 5.176 4.340 -0.000 0.000 0.269 35 R C -2.262 174.118 176.300 0.132 0.000 1.030 35 R CA -0.638 55.437 56.100 -0.041 0.000 0.882 35 R CB 1.870 32.119 30.300 -0.085 0.000 1.250 35 R HN 0.989 nan 8.270 nan 0.000 0.465 36 F N 1.442 121.384 119.950 -0.013 0.000 2.574 36 F HA 0.470 4.997 4.527 -0.000 0.000 0.313 36 F C -1.788 174.041 175.800 0.049 0.000 1.130 36 F CA -0.671 57.367 58.000 0.063 0.000 0.936 36 F CB 2.372 41.481 39.000 0.182 0.000 1.219 36 F HN 0.759 nan 8.300 nan 0.000 0.445 37 D N 2.658 122.680 120.400 -0.629 0.000 2.620 37 D HA 0.210 4.850 4.640 -0.000 0.000 0.252 37 D C 0.533 176.457 176.300 -0.628 0.000 1.207 37 D CA -0.042 53.695 54.000 -0.438 0.000 0.884 37 D CB 2.049 42.709 40.800 -0.233 0.000 1.262 37 D HN 0.473 nan 8.370 nan 0.000 0.552 38 S N 2.574 118.076 115.700 -0.330 0.000 2.440 38 S HA -0.170 4.300 4.470 -0.000 0.000 0.238 38 S C 1.017 175.558 174.600 -0.099 0.000 1.010 38 S CA 0.896 59.015 58.200 -0.135 0.000 0.972 38 S CB 0.023 63.329 63.200 0.177 0.000 0.774 38 S HN 0.428 nan 8.310 nan 0.000 0.501 39 D N 1.955 122.295 120.400 -0.100 0.000 2.289 39 D HA 0.385 5.025 4.640 -0.000 0.000 0.207 39 D C 1.041 177.288 176.300 -0.088 0.000 0.966 39 D CA 0.743 54.704 54.000 -0.065 0.000 0.868 39 D CB -0.184 40.590 40.800 -0.043 0.000 0.943 39 D HN 0.606 nan 8.370 nan 0.000 0.514 40 A N 0.266 123.001 122.820 -0.142 0.000 2.327 40 A HA 0.517 4.837 4.320 -0.000 0.000 0.255 40 A C 1.465 178.993 177.584 -0.094 0.000 1.099 40 A CA 0.395 52.358 52.037 -0.122 0.000 0.801 40 A CB 0.525 19.433 19.000 -0.152 0.000 1.062 40 A HN 0.123 nan 8.150 nan 0.000 0.496 41 A N 0.245 123.024 122.820 -0.068 0.000 1.898 41 A HA 0.028 4.347 4.320 -0.000 0.000 0.214 41 A C 2.431 179.996 177.584 -0.032 0.000 1.183 41 A CA 1.976 53.987 52.037 -0.042 0.000 0.622 41 A CB -1.216 17.763 19.000 -0.034 0.000 0.824 41 A HN 1.654 nan 8.150 nan 0.000 0.444 42 S N -1.442 114.234 115.700 -0.040 0.000 2.370 42 S HA -0.245 4.224 4.470 -0.000 0.000 0.226 42 S C 0.931 175.550 174.600 0.031 0.000 1.033 42 S CA 1.493 59.684 58.200 -0.014 0.000 1.011 42 S CB -0.393 62.791 63.200 -0.027 0.000 0.852 42 S HN 0.571 nan 8.310 nan 0.000 0.457 43 Q N 0.266 120.087 119.800 0.035 0.000 2.493 43 Q HA -0.116 4.224 4.340 -0.000 0.000 0.278 43 Q C -0.479 175.735 176.000 0.357 0.000 1.216 43 Q CA 0.984 56.887 55.803 0.168 0.000 0.875 43 Q CB -1.703 27.127 28.738 0.153 0.000 1.262 43 Q HN 0.783 nan 8.270 nan 0.000 0.468 44 R N -0.752 119.938 120.500 0.317 0.000 2.836 44 R HA 0.615 4.955 4.340 -0.000 0.000 0.269 44 R C -0.002 176.540 176.300 0.404 0.000 1.010 44 R CA -1.282 55.007 56.100 0.315 0.000 0.930 44 R CB 0.931 31.313 30.300 0.137 0.000 1.218 44 R HN 0.087 nan 8.270 nan 0.000 0.473 45 M N 1.580 121.388 119.600 0.347 0.000 2.245 45 M HA 0.104 4.583 4.480 -0.000 0.000 0.344 45 M C -0.806 175.611 176.300 0.194 0.000 1.170 45 M CA 1.138 56.650 55.300 0.354 0.000 1.135 45 M CB 0.473 33.286 32.600 0.355 0.000 1.574 45 M HN 0.407 nan 8.290 nan 0.000 0.452 46 E N 5.401 125.654 120.200 0.089 0.000 2.317 46 E HA 0.513 4.863 4.350 -0.000 0.000 0.270 46 E C -2.594 173.919 176.600 -0.146 0.000 0.885 46 E CA -2.114 54.181 56.400 -0.175 0.000 0.760 46 E CB 1.554 31.170 29.700 -0.140 0.000 1.227 46 E HN 0.456 nan 8.360 nan 0.000 0.434 47 P HA 0.155 nan 4.420 nan 0.000 0.275 47 P C -0.275 176.944 177.300 -0.136 0.000 1.227 47 P CA -0.314 62.723 63.100 -0.104 0.000 0.781 47 P CB 0.995 32.592 31.700 -0.172 0.000 0.906 48 R N 0.765 121.175 120.500 -0.149 0.000 2.541 48 R HA 0.489 4.828 4.340 -0.000 0.000 0.332 48 R C 0.073 176.260 176.300 -0.187 0.000 0.951 48 R CA -0.235 55.766 56.100 -0.166 0.000 1.136 48 R CB 0.751 30.942 30.300 -0.182 0.000 1.449 48 R HN 0.555 nan 8.270 nan 0.000 0.531 49 A N 0.979 123.633 122.820 -0.277 0.000 2.486 49 A HA 0.625 4.945 4.320 -0.000 0.000 0.300 49 A C -2.266 175.082 177.584 -0.392 0.000 1.048 49 A CA -1.262 50.551 52.037 -0.373 0.000 0.696 49 A CB 1.959 20.600 19.000 -0.597 0.000 1.278 49 A HN -0.197 nan 8.150 nan 0.000 0.405 50 P HA -0.130 nan 4.420 nan 0.000 0.218 50 P C 1.383 178.666 177.300 -0.028 0.000 1.148 50 P CA 1.492 64.546 63.100 -0.077 0.000 0.822 50 P CB -0.075 31.634 31.700 0.016 0.000 0.784 51 W N -0.959 120.353 121.300 0.019 0.000 2.525 51 W HA 0.055 4.715 4.660 -0.000 0.000 0.259 51 W C 1.154 177.685 176.519 0.021 0.000 1.253 51 W CA 0.106 57.456 57.345 0.009 0.000 1.262 51 W CB -1.266 28.177 29.460 -0.027 0.000 1.122 51 W HN -0.061 nan 8.180 nan 0.000 0.607 52 I N 1.132 121.575 120.570 -0.211 0.000 3.783 52 I HA 0.035 4.204 4.170 -0.000 0.000 0.310 52 I C 2.204 178.438 176.117 0.196 0.000 1.274 52 I CA 0.619 61.871 61.300 -0.080 0.000 1.294 52 I CB -0.263 37.545 38.000 -0.320 0.000 1.051 52 I HN -0.161 nan 8.210 nan 0.000 0.435 53 E N 0.562 120.855 120.200 0.154 0.000 2.204 53 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 53 E C 1.280 178.036 176.600 0.259 0.000 0.990 53 E CA 1.151 57.677 56.400 0.210 0.000 0.821 53 E CB 0.001 29.732 29.700 0.052 0.000 0.750 53 E HN 0.676 nan 8.360 nan 0.000 0.477 54 Q N 0.680 120.598 119.800 0.198 0.000 2.222 54 Q HA 0.130 4.470 4.340 -0.000 0.000 0.206 54 Q C -0.185 175.922 176.000 0.179 0.000 0.877 54 Q CA -0.048 55.864 55.803 0.182 0.000 0.958 54 Q CB 0.349 29.161 28.738 0.122 0.000 1.075 54 Q HN -0.020 nan 8.270 nan 0.000 0.483 55 E N 1.701 122.004 120.200 0.171 0.000 2.398 55 E HA 0.164 4.514 4.350 -0.000 0.000 0.263 55 E C 0.371 177.079 176.600 0.181 0.000 1.046 55 E CA 0.363 56.758 56.400 -0.007 0.000 0.908 55 E CB 0.981 30.348 29.700 -0.556 0.000 0.963 55 E HN 0.418 nan 8.360 nan 0.000 0.431 56 G N 2.631 111.530 108.800 0.164 0.000 2.611 56 G HA2 0.073 4.033 3.960 -0.000 0.000 0.273 56 G HA3 0.073 4.033 3.960 -0.000 0.000 0.273 56 G C -1.409 173.694 174.900 0.338 0.000 1.305 56 G CA -0.671 44.571 45.100 0.236 0.000 1.010 56 G HN 0.353 nan 8.290 nan 0.000 0.509 57 P HA -0.088 nan 4.420 nan 0.000 0.221 57 P C 1.240 178.685 177.300 0.241 0.000 1.150 57 P CA 1.180 64.463 63.100 0.306 0.000 0.800 57 P CB 0.305 32.127 31.700 0.203 0.000 0.787 58 E N 0.073 120.385 120.200 0.186 0.000 2.106 58 E HA -0.222 4.127 4.350 -0.000 0.000 0.192 58 E C 2.126 178.803 176.600 0.128 0.000 0.984 58 E CA 1.166 57.651 56.400 0.141 0.000 0.806 58 E CB -1.361 28.416 29.700 0.129 0.000 0.750 58 E HN 0.238 nan 8.360 nan 0.000 0.458 59 Y N -0.650 119.642 120.300 -0.012 0.000 2.114 59 Y HA -0.183 4.367 4.550 -0.000 0.000 0.284 59 Y C 1.851 177.625 175.900 -0.210 0.000 1.143 59 Y CA 2.305 60.306 58.100 -0.165 0.000 1.135 59 Y CB -0.623 37.657 38.460 -0.300 0.000 0.980 59 Y HN 0.096 nan 8.280 nan 0.000 0.499 60 W N 1.031 122.449 121.300 0.196 0.000 2.335 60 W HA -0.215 4.445 4.660 -0.000 0.000 0.311 60 W C 2.213 178.719 176.519 -0.021 0.000 1.213 60 W CA 1.225 58.613 57.345 0.072 0.000 1.274 60 W CB -0.543 29.004 29.460 0.145 0.000 1.148 60 W HN 0.089 nan 8.180 nan 0.000 0.498 61 D N -0.525 119.997 120.400 0.203 0.000 2.123 61 D HA -0.148 4.491 4.640 -0.000 0.000 0.196 61 D C 2.364 178.669 176.300 0.009 0.000 0.992 61 D CA 1.889 55.951 54.000 0.103 0.000 0.833 61 D CB -1.205 39.649 40.800 0.091 0.000 0.954 61 D HN 0.227 nan 8.370 nan 0.000 0.455 62 G N 0.885 109.652 108.800 -0.055 0.000 2.402 62 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 62 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 62 G C 1.503 176.297 174.900 -0.177 0.000 1.162 62 G CA 0.449 45.479 45.100 -0.117 0.000 0.777 62 G HN 0.137 nan 8.290 nan 0.000 0.539 63 E N 0.571 120.604 120.200 -0.278 0.000 2.110 63 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 63 E C 2.723 179.267 176.600 -0.094 0.000 0.988 63 E CA 1.293 57.546 56.400 -0.245 0.000 0.804 63 E CB -0.775 28.708 29.700 -0.361 0.000 0.745 63 E HN 0.335 nan 8.360 nan 0.000 0.458 64 T N 1.888 116.428 114.554 -0.023 0.000 2.777 64 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 64 T C 1.931 176.575 174.700 -0.094 0.000 1.040 64 T CA 1.713 63.804 62.100 -0.015 0.000 1.141 64 T CB -0.142 68.772 68.868 0.077 0.000 0.868 64 T HN 0.331 nan 8.240 nan 0.000 0.444 65 R N 1.664 122.117 120.500 -0.078 0.000 2.081 65 R HA 0.016 4.356 4.340 -0.000 0.000 0.235 65 R C 2.263 178.473 176.300 -0.150 0.000 1.131 65 R CA 1.231 57.270 56.100 -0.100 0.000 0.960 65 R CB -0.341 29.912 30.300 -0.079 0.000 0.856 65 R HN 0.259 nan 8.270 nan 0.000 0.436 66 K N 0.794 121.106 120.400 -0.146 0.000 2.026 66 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 66 K C 2.152 178.688 176.600 -0.106 0.000 1.048 66 K CA 1.501 57.689 56.287 -0.164 0.000 0.929 66 K CB -0.305 32.131 32.500 -0.106 0.000 0.713 66 K HN 0.049 nan 8.250 nan 0.000 0.439 67 V N 1.742 121.617 119.914 -0.066 0.000 2.626 67 V HA -0.211 3.909 4.120 -0.000 0.000 0.252 67 V C 1.796 177.690 176.094 -0.333 0.000 1.067 67 V CA 1.647 63.916 62.300 -0.053 0.000 1.081 67 V CB -0.212 31.519 31.823 -0.153 0.000 0.686 67 V HN 0.261 nan 8.190 nan 0.000 0.468 68 K N -0.060 120.100 120.400 -0.400 0.000 2.057 68 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 68 K C 2.247 178.693 176.600 -0.257 0.000 1.050 68 K CA 1.351 57.443 56.287 -0.325 0.000 0.935 68 K CB -0.364 32.023 32.500 -0.189 0.000 0.715 68 K HN 0.534 nan 8.250 nan 0.000 0.439 69 A N 1.255 123.916 122.820 -0.265 0.000 1.933 69 A HA -0.182 4.137 4.320 -0.000 0.000 0.218 69 A C 1.789 179.178 177.584 -0.326 0.000 1.175 69 A CA 1.335 53.194 52.037 -0.296 0.000 0.628 69 A CB -0.629 18.159 19.000 -0.354 0.000 0.814 69 A HN 0.275 nan 8.150 nan 0.000 0.444 70 H N -0.808 118.124 119.070 -0.230 0.000 2.389 70 H HA -0.054 4.502 4.556 -0.000 0.000 0.299 70 H C 2.602 177.716 175.328 -0.357 0.000 1.081 70 H CA 1.347 57.261 56.048 -0.223 0.000 1.345 70 H CB -0.394 29.218 29.762 -0.251 0.000 1.393 70 H HN 0.528 nan 8.280 nan 0.000 0.520 71 S N 0.344 115.679 115.700 -0.608 0.000 2.351 71 S HA -0.164 4.306 4.470 -0.000 0.000 0.220 71 S C 2.099 176.480 174.600 -0.364 0.000 1.035 71 S CA 1.172 58.754 58.200 -1.029 0.000 1.031 71 S CB 0.073 62.865 63.200 -0.679 0.000 0.928 71 S HN 0.381 nan 8.310 nan 0.000 0.433 72 Q N 0.305 119.973 119.800 -0.220 0.000 2.181 72 Q HA -0.074 4.265 4.340 -0.000 0.000 0.205 72 Q C 2.297 178.250 176.000 -0.079 0.000 0.980 72 Q CA 1.574 57.309 55.803 -0.114 0.000 0.862 72 Q CB -1.296 27.379 28.738 -0.104 0.000 0.905 72 Q HN 0.541 nan 8.270 nan 0.000 0.429 73 T N -0.115 114.390 114.554 -0.081 0.000 2.821 73 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 73 T C 1.359 176.010 174.700 -0.082 0.000 1.046 73 T CA 1.267 63.321 62.100 -0.076 0.000 1.139 73 T CB -0.176 68.647 68.868 -0.075 0.000 0.871 73 T HN 0.416 nan 8.240 nan 0.000 0.454 74 H N 0.230 119.293 119.070 -0.010 0.000 2.495 74 H HA 0.197 4.753 4.556 -0.000 0.000 0.287 74 H C 2.421 177.780 175.328 0.053 0.000 1.033 74 H CA 0.800 56.894 56.048 0.076 0.000 1.307 74 H CB 0.084 29.953 29.762 0.179 0.000 1.401 74 H HN 0.120 nan 8.280 nan 0.000 0.555 75 R N 0.222 120.778 120.500 0.093 0.000 2.075 75 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 75 R C 1.707 178.018 176.300 0.017 0.000 1.126 75 R CA 1.227 57.363 56.100 0.060 0.000 0.963 75 R CB -0.081 30.235 30.300 0.027 0.000 0.858 75 R HN 0.172 nan 8.270 nan 0.000 0.435 76 V N 1.392 121.295 119.914 -0.019 0.000 2.379 76 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 76 V C 1.604 177.646 176.094 -0.086 0.000 1.044 76 V CA 1.813 64.081 62.300 -0.054 0.000 1.036 76 V CB -0.437 31.347 31.823 -0.065 0.000 0.664 76 V HN 0.325 nan 8.190 nan 0.000 0.453 77 D N 0.453 120.801 120.400 -0.088 0.000 2.123 77 D HA -0.167 4.472 4.640 -0.000 0.000 0.196 77 D C 2.126 178.348 176.300 -0.129 0.000 0.992 77 D CA 1.284 55.202 54.000 -0.137 0.000 0.833 77 D CB -0.294 40.426 40.800 -0.134 0.000 0.954 77 D HN 0.339 nan 8.370 nan 0.000 0.455 78 L N 0.570 121.779 121.223 -0.024 0.000 2.079 78 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 78 L C 2.580 179.418 176.870 -0.054 0.000 1.081 78 L CA 1.467 56.311 54.840 0.007 0.000 0.752 78 L CB -0.603 41.523 42.059 0.111 0.000 0.896 78 L HN 0.090 nan 8.230 nan 0.000 0.433 79 G N -1.031 107.728 108.800 -0.068 0.000 2.404 79 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.215 79 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.215 79 G C 1.552 176.338 174.900 -0.188 0.000 1.174 79 G CA 1.192 46.237 45.100 -0.092 0.000 0.780 79 G HN 0.291 nan 8.290 nan 0.000 0.537 80 T N 1.703 116.094 114.554 -0.273 0.000 2.635 80 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 80 T C 2.436 176.741 174.700 -0.657 0.000 1.040 80 T CA 1.367 63.170 62.100 -0.494 0.000 1.156 80 T CB -0.336 68.219 68.868 -0.521 0.000 0.863 80 T HN 0.152 nan 8.240 nan 0.000 0.430 81 L N 0.412 121.324 121.223 -0.518 0.000 2.083 81 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 81 L C 2.790 179.570 176.870 -0.150 0.000 1.083 81 L CA 1.246 55.836 54.840 -0.417 0.000 0.752 81 L CB -0.521 41.070 42.059 -0.780 0.000 0.899 81 L HN 0.138 nan 8.230 nan 0.000 0.433 82 R N 0.178 120.588 120.500 -0.150 0.000 2.091 82 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 82 R C 2.244 178.529 176.300 -0.025 0.000 1.136 82 R CA 1.592 57.661 56.100 -0.052 0.000 0.959 82 R CB -0.480 29.793 30.300 -0.046 0.000 0.856 82 R HN 0.424 nan 8.270 nan 0.000 0.437 83 G N -0.584 108.151 108.800 -0.108 0.000 2.394 83 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.214 83 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.214 83 G C 0.912 175.801 174.900 -0.017 0.000 1.176 83 G CA 0.396 45.448 45.100 -0.080 0.000 0.786 83 G HN 0.285 nan 8.290 nan 0.000 0.533 84 Y N -0.082 120.118 120.300 -0.166 0.000 2.256 84 Y HA -0.058 4.492 4.550 -0.000 0.000 0.288 84 Y C 1.924 177.573 175.900 -0.420 0.000 1.155 84 Y CA 0.176 58.086 58.100 -0.318 0.000 1.203 84 Y CB -0.602 37.591 38.460 -0.445 0.000 0.980 84 Y HN 0.351 nan 8.280 nan 0.000 0.530 85 Y N -0.750 119.616 120.300 0.111 0.000 2.467 85 Y HA 0.193 4.743 4.550 -0.000 0.000 0.250 85 Y C 0.324 176.258 175.900 0.058 0.000 1.155 85 Y CA -0.729 57.426 58.100 0.090 0.000 1.249 85 Y CB -0.219 38.314 38.460 0.121 0.000 1.146 85 Y HN -0.042 nan 8.280 nan 0.000 0.524 86 N N 2.238 121.018 118.700 0.134 0.000 2.667 86 N HA -0.220 4.519 4.740 -0.000 0.000 0.263 86 N C -0.757 174.817 175.510 0.107 0.000 1.038 86 N CA 0.803 53.907 53.050 0.091 0.000 0.749 86 N CB -1.059 37.471 38.487 0.071 0.000 0.892 86 N HN 0.567 nan 8.380 nan 0.000 0.546 87 Q N -0.394 119.469 119.800 0.104 0.000 2.204 87 Q HA 0.530 4.870 4.340 -0.000 0.000 0.254 87 Q C 0.639 176.695 176.000 0.093 0.000 0.981 87 Q CA -0.783 55.084 55.803 0.106 0.000 0.897 87 Q CB 1.211 29.995 28.738 0.077 0.000 1.273 87 Q HN 0.453 nan 8.270 nan 0.000 0.464 88 S N -0.218 115.549 115.700 0.111 0.000 2.608 88 S HA 0.026 4.496 4.470 -0.000 0.000 0.261 88 S C 0.672 175.335 174.600 0.106 0.000 1.314 88 S CA -0.325 57.929 58.200 0.090 0.000 0.992 88 S CB 0.952 64.198 63.200 0.077 0.000 0.935 88 S HN 0.754 nan 8.310 nan 0.000 0.564 89 E N 0.221 120.468 120.200 0.078 0.000 2.489 89 E HA 0.267 4.617 4.350 -0.000 0.000 0.193 89 E C 1.544 178.191 176.600 0.077 0.000 1.057 89 E CA 0.747 57.194 56.400 0.078 0.000 0.866 89 E CB -0.564 29.166 29.700 0.050 0.000 0.916 89 E HN 0.706 nan 8.360 nan 0.000 0.500 90 A N 0.134 122.997 122.820 0.071 0.000 1.874 90 A HA 0.238 4.558 4.320 -0.000 0.000 0.214 90 A C 1.634 179.245 177.584 0.044 0.000 1.189 90 A CA 0.896 52.963 52.037 0.050 0.000 0.615 90 A CB -0.957 18.066 19.000 0.038 0.000 0.830 90 A HN 0.314 nan 8.150 nan 0.000 0.443 91 G N -0.588 108.247 108.800 0.057 0.000 2.569 91 G HA2 0.392 4.352 3.960 -0.000 0.000 0.249 91 G HA3 0.392 4.352 3.960 -0.000 0.000 0.249 91 G C 0.020 174.873 174.900 -0.079 0.000 1.216 91 G CA 0.492 45.573 45.100 -0.032 0.000 0.845 91 G HN 0.365 nan 8.290 nan 0.000 0.568 92 S N 0.077 115.648 115.700 -0.215 0.000 2.499 92 S HA 0.463 4.933 4.470 -0.000 0.000 0.279 92 S C -0.419 173.923 174.600 -0.431 0.000 1.219 92 S CA -0.727 57.365 58.200 -0.180 0.000 1.062 92 S CB 0.169 63.301 63.200 -0.113 0.000 0.978 92 S HN 0.569 nan 8.310 nan 0.000 0.489 93 H N 1.969 121.057 119.070 0.030 0.000 2.797 93 H HA 0.477 5.032 4.556 -0.000 0.000 0.372 93 H C -0.677 174.681 175.328 0.051 0.000 1.168 93 H CA -0.526 55.529 56.048 0.011 0.000 1.163 93 H CB 2.059 31.890 29.762 0.116 0.000 1.778 93 H HN 0.517 nan 8.280 nan 0.000 0.551 94 T N 1.987 116.619 114.554 0.130 0.000 2.841 94 T HA 0.344 4.694 4.350 -0.000 0.000 0.285 94 T C -0.272 174.570 174.700 0.237 0.000 0.991 94 T CA -0.608 61.572 62.100 0.134 0.000 0.966 94 T CB 1.450 70.340 68.868 0.037 0.000 0.962 94 T HN 0.165 nan 8.240 nan 0.000 0.438 95 V N 3.871 123.963 119.914 0.297 0.000 2.459 95 V HA 0.508 4.628 4.120 -0.000 0.000 0.295 95 V C -0.288 175.973 176.094 0.278 0.000 1.029 95 V CA -0.751 61.767 62.300 0.363 0.000 0.874 95 V CB 1.768 33.860 31.823 0.448 0.000 0.985 95 V HN 0.815 nan 8.190 nan 0.000 0.438 96 Q N 3.281 123.236 119.800 0.258 0.000 2.375 96 Q HA 0.699 5.038 4.340 -0.000 0.000 0.271 96 Q C -0.772 175.321 176.000 0.155 0.000 1.074 96 Q CA -0.735 55.173 55.803 0.174 0.000 0.808 96 Q CB 3.137 31.948 28.738 0.123 0.000 1.327 96 Q HN 0.663 nan 8.270 nan 0.000 0.441 97 R N 2.504 123.071 120.500 0.113 0.000 2.604 97 R HA 0.575 4.915 4.340 -0.000 0.000 0.281 97 R C -1.732 174.666 176.300 0.163 0.000 1.020 97 R CA -0.490 55.591 56.100 -0.031 0.000 0.899 97 R CB 1.652 31.834 30.300 -0.197 0.000 1.205 97 R HN 0.624 nan 8.270 nan 0.000 0.450 98 M N 4.612 124.291 119.600 0.132 0.000 2.572 98 M HA 0.441 4.921 4.480 -0.000 0.000 0.299 98 M C -2.015 174.437 176.300 0.253 0.000 1.205 98 M CA -0.671 54.721 55.300 0.154 0.000 0.876 98 M CB 2.201 34.946 32.600 0.242 0.000 1.728 98 M HN 0.727 nan 8.290 nan 0.000 0.458 99 Y N 0.160 120.631 120.300 0.286 0.000 2.609 99 Y HA 0.893 5.443 4.550 -0.000 0.000 0.336 99 Y C -0.730 175.367 175.900 0.330 0.000 1.129 99 Y CA -0.685 57.649 58.100 0.391 0.000 1.040 99 Y CB 1.120 39.873 38.460 0.488 0.000 1.310 99 Y HN 0.910 nan 8.280 nan 0.000 0.460 100 G N -0.489 108.688 108.800 0.628 0.000 2.451 100 G HA2 0.534 4.494 3.960 -0.000 0.000 0.292 100 G HA3 0.534 4.494 3.960 -0.000 0.000 0.292 100 G C -1.767 173.462 174.900 0.549 0.000 1.427 100 G CA -0.461 44.939 45.100 0.500 0.000 0.792 100 G HN 1.609 nan 8.290 nan 0.000 0.498 101 c N -0.376 118.474 118.600 0.416 0.000 2.783 101 c HA 0.888 5.457 4.570 -0.000 0.000 0.312 101 c C -1.323 172.909 174.090 0.237 0.000 1.182 101 c CA -1.252 55.275 56.329 0.329 0.000 1.432 101 c CB 1.611 44.298 42.510 0.295 0.000 1.933 101 c HN 0.674 nan 8.230 nan 0.000 0.473 102 D N 1.333 121.807 120.400 0.123 0.000 2.350 102 D HA 0.687 5.327 4.640 -0.000 0.000 0.245 102 D C -0.224 176.048 176.300 -0.046 0.000 1.036 102 D CA -0.113 53.922 54.000 0.060 0.000 0.848 102 D CB 2.171 43.015 40.800 0.073 0.000 1.307 102 D HN 0.954 nan 8.370 nan 0.000 0.469 103 V N -1.449 118.467 119.914 0.003 0.000 2.823 103 V HA 0.956 5.075 4.120 -0.000 0.000 0.312 103 V C 0.551 176.670 176.094 0.042 0.000 1.072 103 V CA -0.776 61.536 62.300 0.020 0.000 0.937 103 V CB 1.540 33.398 31.823 0.059 0.000 1.013 103 V HN 0.502 nan 8.190 nan 0.000 0.430 104 G N 1.016 109.855 108.800 0.065 0.000 2.508 104 G HA2 0.369 4.329 3.960 -0.000 0.000 0.278 104 G HA3 0.369 4.329 3.960 -0.000 0.000 0.278 104 G C 0.802 175.799 174.900 0.161 0.000 1.389 104 G CA 0.204 45.347 45.100 0.072 0.000 1.050 104 G HN 0.953 nan 8.290 nan 0.000 0.522 105 S N -0.076 115.695 115.700 0.118 0.000 2.419 105 S HA -0.133 4.336 4.470 -0.000 0.000 0.233 105 S C 1.877 176.586 174.600 0.182 0.000 1.016 105 S CA 1.767 60.055 58.200 0.147 0.000 0.974 105 S CB -0.258 62.978 63.200 0.061 0.000 0.786 105 S HN 0.710 nan 8.310 nan 0.000 0.492 106 D N -1.549 118.938 120.400 0.145 0.000 2.349 106 D HA -0.075 4.565 4.640 -0.000 0.000 0.224 106 D C -0.025 176.415 176.300 0.235 0.000 1.029 106 D CA 0.038 54.097 54.000 0.099 0.000 0.879 106 D CB -0.455 40.384 40.800 0.065 0.000 0.906 106 D HN 0.396 nan 8.370 nan 0.000 0.528 107 W N 0.299 121.629 121.300 0.051 0.000 3.160 107 W HA -0.229 4.431 4.660 -0.000 0.000 0.299 107 W C -0.163 176.389 176.519 0.055 0.000 1.141 107 W CA -0.495 56.886 57.345 0.060 0.000 0.612 107 W CB -2.502 26.981 29.460 0.039 0.000 2.186 107 W HN 0.071 nan 8.180 nan 0.000 1.364 108 R N -0.005 120.640 120.500 0.243 0.000 2.536 108 R HA 0.476 4.816 4.340 -0.000 0.000 0.279 108 R C 0.360 176.770 176.300 0.182 0.000 1.001 108 R CA -1.143 55.071 56.100 0.190 0.000 1.027 108 R CB 0.448 30.836 30.300 0.146 0.000 1.096 108 R HN -0.167 nan 8.270 nan 0.000 0.502 109 F N 2.461 122.440 119.950 0.048 0.000 2.604 109 F HA -0.144 4.383 4.527 -0.000 0.000 0.390 109 F C 0.486 176.303 175.800 0.027 0.000 1.053 109 F CA 0.598 58.616 58.000 0.029 0.000 1.256 109 F CB 0.426 39.432 39.000 0.009 0.000 0.996 109 F HN 0.419 nan 8.300 nan 0.000 0.564 110 L N 5.053 125.850 121.223 -0.710 0.000 2.663 110 L HA 0.433 4.772 4.340 -0.000 0.000 0.218 110 L C 0.057 176.419 176.870 -0.847 0.000 1.043 110 L CA 0.526 55.036 54.840 -0.550 0.000 0.876 110 L CB -0.022 41.887 42.059 -0.250 0.000 1.263 110 L HN 0.705 nan 8.230 nan 0.000 0.486 111 R N -1.421 118.423 120.500 -1.093 0.000 2.664 111 R HA 0.555 4.895 4.340 -0.000 0.000 0.266 111 R C -1.385 174.576 176.300 -0.567 0.000 1.046 111 R CA -0.204 55.431 56.100 -0.776 0.000 0.885 111 R CB 1.479 31.518 30.300 -0.435 0.000 1.254 111 R HN 0.135 nan 8.270 nan 0.000 0.465 112 G N 1.600 110.217 108.800 -0.304 0.000 2.519 112 G HA2 0.672 4.631 3.960 -0.000 0.000 0.307 112 G HA3 0.672 4.631 3.960 -0.000 0.000 0.307 112 G C -1.899 172.789 174.900 -0.353 0.000 1.266 112 G CA -0.307 44.765 45.100 -0.046 0.000 0.970 112 G HN 0.356 nan 8.290 nan 0.000 0.481 113 Y N -0.567 119.894 120.300 0.268 0.000 2.524 113 Y HA 0.659 5.208 4.550 -0.000 0.000 0.347 113 Y C -0.339 175.814 175.900 0.421 0.000 1.005 113 Y CA -0.889 57.378 58.100 0.279 0.000 1.025 113 Y CB 3.026 41.624 38.460 0.230 0.000 1.275 113 Y HN 0.800 nan 8.280 nan 0.000 0.460 114 H N 1.866 121.205 119.070 0.450 0.000 3.222 114 H HA 0.416 4.971 4.556 -0.000 0.000 0.315 114 H C -1.635 173.995 175.328 0.504 0.000 1.116 114 H CA -0.666 55.663 56.048 0.468 0.000 1.511 114 H CB 0.985 30.994 29.762 0.413 0.000 2.059 114 H HN 0.721 nan 8.280 nan 0.000 0.420 115 Q N 3.473 123.286 119.800 0.021 0.000 2.575 115 Q HA 0.443 4.783 4.340 -0.000 0.000 0.290 115 Q C -1.714 174.411 176.000 0.208 0.000 0.963 115 Q CA -1.116 54.805 55.803 0.197 0.000 0.783 115 Q CB 2.461 31.367 28.738 0.280 0.000 1.467 115 Q HN 0.471 nan 8.270 nan 0.000 0.402 116 Y N -0.562 119.874 120.300 0.227 0.000 2.545 116 Y HA 0.835 5.385 4.550 -0.000 0.000 0.348 116 Y C -0.628 175.442 175.900 0.282 0.000 1.002 116 Y CA -0.943 57.315 58.100 0.263 0.000 1.039 116 Y CB 2.898 41.534 38.460 0.293 0.000 1.271 116 Y HN 0.877 nan 8.280 nan 0.000 0.467 117 A N 1.739 124.806 122.820 0.412 0.000 2.435 117 A HA 0.682 5.001 4.320 -0.000 0.000 0.304 117 A C -2.480 175.319 177.584 0.358 0.000 1.064 117 A CA -0.631 51.611 52.037 0.340 0.000 0.727 117 A CB 1.192 20.323 19.000 0.218 0.000 1.284 117 A HN 0.628 nan 8.150 nan 0.000 0.415 118 Y N 1.454 121.854 120.300 0.166 0.000 2.331 118 Y HA 0.413 4.963 4.550 -0.000 0.000 0.334 118 Y C -0.245 175.695 175.900 0.067 0.000 0.960 118 Y CA -1.105 57.045 58.100 0.084 0.000 1.130 118 Y CB 1.053 39.520 38.460 0.013 0.000 1.164 118 Y HN 0.884 nan 8.280 nan 0.000 0.458 119 D N 4.723 124.933 120.400 -0.316 0.000 2.686 119 D HA -0.195 4.445 4.640 -0.000 0.000 0.235 119 D C 1.203 177.434 176.300 -0.115 0.000 1.160 119 D CA 1.907 55.739 54.000 -0.280 0.000 0.645 119 D CB -1.084 39.455 40.800 -0.435 0.000 1.039 119 D HN 1.253 nan 8.370 nan 0.000 0.423 120 G N -0.372 108.412 108.800 -0.026 0.000 2.179 120 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.260 120 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.260 120 G C 0.243 175.163 174.900 0.032 0.000 0.977 120 G CA 0.983 46.084 45.100 0.001 0.000 0.641 120 G HN 0.742 nan 8.290 nan 0.000 0.533 121 K N 0.263 120.701 120.400 0.063 0.000 2.318 121 K HA 0.655 4.975 4.320 -0.000 0.000 0.249 121 K C -0.991 175.715 176.600 0.176 0.000 0.942 121 K CA -1.122 55.223 56.287 0.097 0.000 0.808 121 K CB 1.775 34.322 32.500 0.078 0.000 1.189 121 K HN -0.110 nan 8.250 nan 0.000 0.428 122 D N 1.608 122.107 120.400 0.164 0.000 2.583 122 D HA -0.084 4.556 4.640 -0.000 0.000 0.232 122 D C -0.298 176.162 176.300 0.267 0.000 1.128 122 D CA 0.547 54.670 54.000 0.206 0.000 0.859 122 D CB 0.276 41.167 40.800 0.150 0.000 1.169 122 D HN 0.650 nan 8.370 nan 0.000 0.481 123 Y N 2.972 123.382 120.300 0.183 0.000 2.624 123 Y HA 0.370 4.920 4.550 -0.000 0.000 0.260 123 Y C 0.216 176.177 175.900 0.102 0.000 1.090 123 Y CA 0.009 58.202 58.100 0.156 0.000 1.347 123 Y CB 0.659 39.235 38.460 0.193 0.000 1.349 123 Y HN 0.412 nan 8.280 nan 0.000 0.502 124 I N 0.931 121.682 120.570 0.303 0.000 2.722 124 I HA 0.679 4.849 4.170 -0.000 0.000 0.295 124 I C -1.748 174.620 176.117 0.420 0.000 1.161 124 I CA -1.050 60.370 61.300 0.200 0.000 1.032 124 I CB 2.063 40.054 38.000 -0.016 0.000 1.244 124 I HN 0.206 nan 8.210 nan 0.000 0.421 125 A N 6.268 129.364 122.820 0.459 0.000 2.449 125 A HA 0.657 4.976 4.320 -0.000 0.000 0.302 125 A C -1.693 176.222 177.584 0.552 0.000 1.048 125 A CA -0.535 51.799 52.037 0.495 0.000 0.708 125 A CB 1.676 20.866 19.000 0.317 0.000 1.274 125 A HN 0.625 nan 8.150 nan 0.000 0.410 126 L N 1.679 123.155 121.223 0.422 0.000 2.367 126 L HA 0.358 4.698 4.340 -0.000 0.000 0.275 126 L C 0.476 177.340 176.870 -0.010 0.000 1.129 126 L CA 0.417 55.217 54.840 -0.068 0.000 0.839 126 L CB 0.213 42.180 42.059 -0.154 0.000 1.133 126 L HN 0.732 nan 8.230 nan 0.000 0.453 127 K N 2.979 123.322 120.400 -0.096 0.000 2.118 127 K HA 0.053 4.373 4.320 -0.000 0.000 0.240 127 K C 0.816 177.390 176.600 -0.043 0.000 1.035 127 K CA -0.146 56.127 56.287 -0.023 0.000 0.899 127 K CB 0.501 32.989 32.500 -0.020 0.000 1.085 127 K HN 0.709 nan 8.250 nan 0.000 0.498 128 E N 1.081 121.268 120.200 -0.022 0.000 2.204 128 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 128 E C 1.021 177.605 176.600 -0.026 0.000 0.990 128 E CA 1.648 58.025 56.400 -0.039 0.000 0.821 128 E CB 0.088 29.770 29.700 -0.029 0.000 0.750 128 E HN 0.579 nan 8.360 nan 0.000 0.477 129 D N 0.202 120.585 120.400 -0.027 0.000 2.348 129 D HA -0.185 4.454 4.640 -0.000 0.000 0.216 129 D C 1.152 177.428 176.300 -0.040 0.000 0.970 129 D CA 0.524 54.511 54.000 -0.021 0.000 0.889 129 D CB -0.364 40.424 40.800 -0.020 0.000 0.912 129 D HN 0.398 nan 8.370 nan 0.000 0.524 130 L N -1.858 119.317 121.223 -0.079 0.000 4.232 130 L HA -0.303 4.037 4.340 -0.000 0.000 0.415 130 L C 1.205 177.976 176.870 -0.165 0.000 1.168 130 L CA 0.714 55.481 54.840 -0.122 0.000 0.966 130 L CB -1.662 40.362 42.059 -0.057 0.000 2.052 130 L HN 0.162 nan 8.230 nan 0.000 0.887 131 R N -1.328 119.074 120.500 -0.162 0.000 2.435 131 R HA 0.233 4.572 4.340 -0.000 0.000 0.221 131 R C 0.566 176.757 176.300 -0.182 0.000 0.885 131 R CA 0.661 56.682 56.100 -0.132 0.000 1.018 131 R CB 0.825 31.098 30.300 -0.045 0.000 1.259 131 R HN 0.339 nan 8.270 nan 0.000 0.597 132 S N -0.518 115.046 115.700 -0.226 0.000 2.648 132 S HA 0.513 4.983 4.470 -0.000 0.000 0.305 132 S C -1.172 173.247 174.600 -0.302 0.000 1.094 132 S CA -0.793 57.315 58.200 -0.153 0.000 0.983 132 S CB 1.313 64.504 63.200 -0.015 0.000 1.101 132 S HN 0.125 nan 8.310 nan 0.000 0.514 133 W N 0.207 121.573 121.300 0.110 0.000 2.736 133 W HA 0.521 5.181 4.660 -0.000 0.000 0.335 133 W C -0.419 176.144 176.519 0.073 0.000 1.059 133 W CA -0.600 56.821 57.345 0.127 0.000 1.226 133 W CB 1.628 31.176 29.460 0.148 0.000 1.416 133 W HN 0.387 nan 8.180 nan 0.000 0.505 134 T N 2.772 117.524 114.554 0.329 0.000 2.770 134 T HA 0.590 4.939 4.350 -0.000 0.000 0.297 134 T C -0.228 174.545 174.700 0.122 0.000 0.997 134 T CA -0.362 61.847 62.100 0.182 0.000 0.949 134 T CB 0.436 69.395 68.868 0.152 0.000 0.941 134 T HN 0.465 nan 8.240 nan 0.000 0.457 135 A N 2.425 125.257 122.820 0.020 0.000 2.276 135 A HA 0.734 5.054 4.320 -0.000 0.000 0.316 135 A C 1.350 178.866 177.584 -0.114 0.000 1.229 135 A CA -0.599 51.364 52.037 -0.123 0.000 0.851 135 A CB 0.528 19.395 19.000 -0.222 0.000 1.165 135 A HN 0.924 nan 8.150 nan 0.000 0.513 136 A N 2.361 125.094 122.820 -0.145 0.000 1.969 136 A HA 0.257 4.577 4.320 -0.000 0.000 0.218 136 A C 0.744 178.283 177.584 -0.075 0.000 1.169 136 A CA 1.921 53.916 52.037 -0.070 0.000 0.635 136 A CB -0.381 18.608 19.000 -0.020 0.000 0.810 136 A HN 0.960 nan 8.150 nan 0.000 0.445 137 D N -5.013 115.298 120.400 -0.148 0.000 2.838 137 D HA 0.274 4.914 4.640 -0.000 0.000 0.334 137 D C 0.572 176.760 176.300 -0.187 0.000 1.315 137 D CA -0.682 53.256 54.000 -0.103 0.000 0.917 137 D CB -0.282 40.516 40.800 -0.004 0.000 1.435 137 D HN -0.193 nan 8.370 nan 0.000 0.517 138 M N 0.131 119.642 119.600 -0.148 0.000 2.082 138 M HA -0.067 4.413 4.480 -0.000 0.000 0.258 138 M C 2.121 178.218 176.300 -0.339 0.000 1.069 138 M CA 2.423 57.603 55.300 -0.201 0.000 1.102 138 M CB -1.651 30.866 32.600 -0.139 0.000 1.336 138 M HN 0.717 nan 8.290 nan 0.000 0.404 139 A N -0.147 122.442 122.820 -0.384 0.000 1.908 139 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 139 A C 2.346 179.547 177.584 -0.638 0.000 1.181 139 A CA 2.250 53.928 52.037 -0.598 0.000 0.627 139 A CB -0.917 17.711 19.000 -0.620 0.000 0.818 139 A HN 0.524 nan 8.150 nan 0.000 0.445 140 A N -1.190 121.239 122.820 -0.652 0.000 2.066 140 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 140 A C 2.023 179.194 177.584 -0.687 0.000 1.157 140 A CA 1.382 52.867 52.037 -0.921 0.000 0.670 140 A CB -0.406 17.919 19.000 -1.124 0.000 0.804 140 A HN 0.648 nan 8.150 nan 0.000 0.453 141 Q N -0.861 118.595 119.800 -0.574 0.000 2.167 141 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 141 Q C 1.994 177.435 176.000 -0.930 0.000 0.970 141 Q CA 1.824 57.237 55.803 -0.650 0.000 0.855 141 Q CB -0.219 28.259 28.738 -0.432 0.000 0.911 141 Q HN 0.667 nan 8.270 nan 0.000 0.438 142 T N -0.069 114.070 114.554 -0.692 0.000 2.777 142 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 142 T C 1.849 176.234 174.700 -0.525 0.000 1.040 142 T CA 1.658 63.423 62.100 -0.557 0.000 1.141 142 T CB -0.334 68.144 68.868 -0.650 0.000 0.868 142 T HN 0.322 nan 8.240 nan 0.000 0.444 143 T N 1.656 115.840 114.554 -0.617 0.000 2.746 143 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 143 T C 1.954 176.111 174.700 -0.904 0.000 1.039 143 T CA 1.159 62.806 62.100 -0.754 0.000 1.142 143 T CB -0.151 68.210 68.868 -0.844 0.000 0.866 143 T HN 0.389 nan 8.240 nan 0.000 0.444 144 K N 0.057 119.990 120.400 -0.779 0.000 2.057 144 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 144 K C 2.221 178.626 176.600 -0.325 0.000 1.049 144 K CA 1.331 57.254 56.287 -0.606 0.000 0.931 144 K CB -0.101 32.127 32.500 -0.454 0.000 0.714 144 K HN 0.413 nan 8.250 nan 0.000 0.440 145 H N 0.830 119.763 119.070 -0.228 0.000 2.357 145 H HA -0.044 4.512 4.556 -0.000 0.000 0.301 145 H C 1.987 177.252 175.328 -0.105 0.000 1.082 145 H CA 1.131 57.099 56.048 -0.133 0.000 1.342 145 H CB -0.099 29.588 29.762 -0.125 0.000 1.389 145 H HN 0.209 nan 8.280 nan 0.000 0.511 146 K N -0.095 120.280 120.400 -0.042 0.000 2.032 146 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 146 K C 2.106 178.778 176.600 0.120 0.000 1.048 146 K CA 1.274 57.564 56.287 0.005 0.000 0.927 146 K CB -0.157 32.315 32.500 -0.048 0.000 0.712 146 K HN 0.283 nan 8.250 nan 0.000 0.441 147 W N 1.730 122.911 121.300 -0.198 0.000 2.425 147 W HA -0.057 4.603 4.660 -0.000 0.000 0.277 147 W C 1.760 178.219 176.519 -0.101 0.000 1.231 147 W CA 0.508 57.723 57.345 -0.218 0.000 1.248 147 W CB -0.544 28.598 29.460 -0.531 0.000 1.117 147 W HN 0.255 nan 8.180 nan 0.000 0.568 148 E N -0.308 119.969 120.200 0.127 0.000 2.072 148 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 148 E C 2.338 178.851 176.600 -0.145 0.000 0.982 148 E CA 1.272 57.713 56.400 0.069 0.000 0.803 148 E CB -0.298 29.463 29.700 0.101 0.000 0.755 148 E HN 0.092 nan 8.360 nan 0.000 0.453 149 A N 1.048 123.830 122.820 -0.064 0.000 1.968 149 A HA 0.046 4.365 4.320 -0.000 0.000 0.217 149 A C 2.156 179.728 177.584 -0.019 0.000 1.169 149 A CA 1.329 53.325 52.037 -0.069 0.000 0.638 149 A CB -0.168 18.841 19.000 0.015 0.000 0.812 149 A HN 0.240 nan 8.150 nan 0.000 0.446 150 A N -1.699 121.141 122.820 0.032 0.000 2.307 150 A HA 0.269 4.588 4.320 -0.000 0.000 0.218 150 A C 0.446 178.129 177.584 0.164 0.000 1.228 150 A CA 0.048 52.156 52.037 0.118 0.000 0.857 150 A CB -0.625 18.432 19.000 0.094 0.000 0.897 150 A HN 0.561 nan 8.150 nan 0.000 0.495 151 H N -1.237 117.894 119.070 0.102 0.000 2.604 151 H HA -0.134 4.422 4.556 -0.000 0.000 0.321 151 H C 1.005 176.384 175.328 0.085 0.000 1.132 151 H CA 0.602 56.712 56.048 0.103 0.000 1.129 151 H CB -1.717 28.081 29.762 0.060 0.000 1.526 151 H HN 0.299 nan 8.280 nan 0.000 0.415 152 V N -0.231 119.771 119.914 0.147 0.000 2.591 152 V HA -0.169 3.950 4.120 -0.000 0.000 0.249 152 V C 2.547 178.743 176.094 0.169 0.000 1.053 152 V CA 1.754 64.085 62.300 0.051 0.000 1.068 152 V CB -0.361 31.317 31.823 -0.242 0.000 0.689 152 V HN 0.704 nan 8.190 nan 0.000 0.462 153 A N 0.177 123.200 122.820 0.339 0.000 1.902 153 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 153 A C 2.113 179.720 177.584 0.039 0.000 1.181 153 A CA 2.007 54.130 52.037 0.144 0.000 0.623 153 A CB -0.444 18.554 19.000 -0.003 0.000 0.818 153 A HN 0.544 nan 8.150 nan 0.000 0.443 154 E N -0.629 119.619 120.200 0.080 0.000 2.077 154 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 154 E C 2.184 178.793 176.600 0.015 0.000 0.989 154 E CA 1.563 57.991 56.400 0.047 0.000 0.800 154 E CB -0.206 29.545 29.700 0.086 0.000 0.746 154 E HN 0.797 nan 8.360 nan 0.000 0.452 155 Q N 0.036 119.845 119.800 0.015 0.000 2.079 155 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 155 Q C 2.086 178.066 176.000 -0.033 0.000 0.974 155 Q CA 0.937 56.729 55.803 -0.018 0.000 0.840 155 Q CB -0.011 28.703 28.738 -0.040 0.000 0.898 155 Q HN 0.289 nan 8.270 nan 0.000 0.430 156 L N 0.254 121.445 121.223 -0.054 0.000 2.056 156 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 156 L C 2.801 179.676 176.870 0.009 0.000 1.078 156 L CA 1.262 56.064 54.840 -0.064 0.000 0.749 156 L CB -0.414 41.568 42.059 -0.127 0.000 0.901 156 L HN 0.249 nan 8.230 nan 0.000 0.433 157 R N 0.299 120.785 120.500 -0.023 0.000 2.091 157 R HA -0.225 4.115 4.340 -0.000 0.000 0.238 157 R C 2.239 178.503 176.300 -0.062 0.000 1.136 157 R CA 1.638 57.710 56.100 -0.046 0.000 0.959 157 R CB -0.295 29.968 30.300 -0.062 0.000 0.856 157 R HN 0.360 nan 8.270 nan 0.000 0.437 158 A N 0.082 122.882 122.820 -0.033 0.000 1.940 158 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 158 A C 1.998 179.581 177.584 -0.002 0.000 1.176 158 A CA 1.441 53.458 52.037 -0.034 0.000 0.631 158 A CB -0.805 18.189 19.000 -0.010 0.000 0.814 158 A HN 0.663 nan 8.150 nan 0.000 0.446 159 Y N 0.401 120.660 120.300 -0.069 0.000 2.153 159 Y HA -0.089 4.460 4.550 -0.000 0.000 0.289 159 Y C 1.934 177.830 175.900 -0.006 0.000 1.127 159 Y CA 1.834 59.908 58.100 -0.043 0.000 1.131 159 Y CB -0.304 38.105 38.460 -0.084 0.000 0.995 159 Y HN 0.193 nan 8.280 nan 0.000 0.505 160 L N 0.030 121.247 121.223 -0.011 0.000 2.056 160 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 160 L C 2.061 178.865 176.870 -0.111 0.000 1.078 160 L CA 1.768 56.602 54.840 -0.009 0.000 0.749 160 L CB -0.489 41.680 42.059 0.184 0.000 0.901 160 L HN 0.257 nan 8.230 nan 0.000 0.433 161 E N -0.573 119.419 120.200 -0.347 0.000 2.478 161 E HA 0.017 4.367 4.350 -0.000 0.000 0.194 161 E C 1.504 177.893 176.600 -0.352 0.000 1.045 161 E CA 0.399 56.365 56.400 -0.723 0.000 0.868 161 E CB 0.339 29.514 29.700 -0.875 0.000 0.885 161 E HN 0.531 nan 8.360 nan 0.000 0.505 162 G N 0.348 109.017 108.800 -0.219 0.000 2.487 162 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.212 162 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.212 162 G C 1.310 176.151 174.900 -0.097 0.000 1.988 162 G CA 0.389 45.411 45.100 -0.130 0.000 0.724 162 G HN 0.057 nan 8.290 nan 0.000 0.755 163 T N 0.750 115.260 114.554 -0.075 0.000 2.649 163 T HA -0.315 4.034 4.350 -0.000 0.000 0.268 163 T C 2.286 176.958 174.700 -0.045 0.000 1.036 163 T CA 1.722 63.836 62.100 0.022 0.000 1.157 163 T CB -0.953 67.966 68.868 0.086 0.000 0.861 163 T HN 0.379 nan 8.240 nan 0.000 0.445 164 c N 1.077 119.426 118.600 -0.419 0.000 2.398 164 c HA -0.086 4.484 4.570 -0.000 0.000 0.276 164 c C 2.828 176.912 174.090 -0.010 0.000 1.222 164 c CA 0.877 57.036 56.329 -0.283 0.000 1.746 164 c CB -1.301 40.983 42.510 -0.376 0.000 2.039 164 c HN 0.444 nan 8.230 nan 0.000 0.470 165 V N 0.497 120.406 119.914 -0.008 0.000 2.515 165 V HA -0.153 3.967 4.120 -0.000 0.000 0.250 165 V C 2.330 178.406 176.094 -0.031 0.000 1.058 165 V CA 2.252 64.568 62.300 0.026 0.000 1.064 165 V CB -0.707 31.170 31.823 0.090 0.000 0.675 165 V HN 0.617 nan 8.190 nan 0.000 0.461 166 E N -1.088 119.085 120.200 -0.045 0.000 2.047 166 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 166 E C 2.028 178.471 176.600 -0.261 0.000 0.987 166 E CA 1.628 57.943 56.400 -0.142 0.000 0.799 166 E CB -0.197 29.401 29.700 -0.170 0.000 0.752 166 E HN 0.706 nan 8.360 nan 0.000 0.449 167 W N 0.661 121.816 121.300 -0.241 0.000 2.436 167 W HA -0.056 4.604 4.660 -0.000 0.000 0.284 167 W C 2.070 178.182 176.519 -0.678 0.000 1.225 167 W CA 0.050 57.104 57.345 -0.486 0.000 1.271 167 W CB -0.351 28.863 29.460 -0.410 0.000 1.114 167 W HN 0.118 nan 8.180 nan 0.000 0.559 168 L N 1.295 122.424 121.223 -0.156 0.000 1.989 168 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 168 L C 2.312 178.994 176.870 -0.313 0.000 1.071 168 L CA 1.952 56.709 54.840 -0.138 0.000 0.749 168 L CB -0.957 41.062 42.059 -0.066 0.000 0.890 168 L HN -0.055 nan 8.230 nan 0.000 0.431 169 R N -0.749 119.546 120.500 -0.343 0.000 2.081 169 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 169 R C 2.406 178.535 176.300 -0.285 0.000 1.131 169 R CA 1.572 57.417 56.100 -0.425 0.000 0.960 169 R CB -0.536 29.678 30.300 -0.144 0.000 0.856 169 R HN 0.425 nan 8.270 nan 0.000 0.436 170 R N 0.361 120.692 120.500 -0.281 0.000 2.083 170 R HA -0.202 4.137 4.340 -0.000 0.000 0.237 170 R C 1.861 178.093 176.300 -0.114 0.000 1.137 170 R CA 1.729 57.684 56.100 -0.242 0.000 0.951 170 R CB -0.325 29.723 30.300 -0.421 0.000 0.851 170 R HN 0.173 nan 8.270 nan 0.000 0.434 171 Y N 0.978 121.181 120.300 -0.162 0.000 2.181 171 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 171 Y C 2.226 177.823 175.900 -0.505 0.000 1.146 171 Y CA 0.919 58.847 58.100 -0.287 0.000 1.164 171 Y CB -0.759 37.522 38.460 -0.298 0.000 0.982 171 Y HN 0.069 nan 8.280 nan 0.000 0.515 172 L N -0.196 120.818 121.223 -0.348 0.000 2.042 172 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 172 L C 2.259 178.994 176.870 -0.224 0.000 1.076 172 L CA 1.620 56.182 54.840 -0.463 0.000 0.749 172 L CB -0.509 41.048 42.059 -0.837 0.000 0.893 172 L HN 0.260 nan 8.230 nan 0.000 0.432 173 E N -0.013 120.133 120.200 -0.090 0.000 2.047 173 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 173 E C 1.870 178.445 176.600 -0.042 0.000 0.987 173 E CA 1.423 57.831 56.400 0.013 0.000 0.799 173 E CB -0.203 29.525 29.700 0.047 0.000 0.752 173 E HN 0.580 nan 8.360 nan 0.000 0.449 174 N N -0.076 118.590 118.700 -0.056 0.000 2.270 174 N HA -0.067 4.673 4.740 -0.000 0.000 0.181 174 N C 1.382 176.856 175.510 -0.060 0.000 1.016 174 N CA 0.730 53.774 53.050 -0.009 0.000 0.870 174 N CB 0.118 38.656 38.487 0.084 0.000 0.979 174 N HN 0.059 nan 8.380 nan 0.000 0.431 175 G N 0.883 109.501 108.800 -0.303 0.000 3.820 175 G HA2 0.007 3.967 3.960 -0.000 0.000 0.293 175 G HA3 0.007 3.967 3.960 -0.000 0.000 0.293 175 G C 0.934 175.594 174.900 -0.401 0.000 1.152 175 G CA -0.388 44.397 45.100 -0.526 0.000 0.921 175 G HN 0.096 nan 8.290 nan 0.000 0.544 176 K N 0.861 121.140 120.400 -0.202 0.000 2.059 176 K HA -0.200 4.120 4.320 -0.000 0.000 0.212 176 K C 1.898 178.450 176.600 -0.080 0.000 1.050 176 K CA 1.755 57.973 56.287 -0.115 0.000 0.927 176 K CB -0.131 32.351 32.500 -0.030 0.000 0.714 176 K HN 0.426 nan 8.250 nan 0.000 0.447 177 E N -0.546 119.622 120.200 -0.052 0.000 2.086 177 E HA -0.188 4.162 4.350 -0.000 0.000 0.200 177 E C 1.971 178.551 176.600 -0.034 0.000 1.012 177 E CA 2.244 58.632 56.400 -0.020 0.000 0.812 177 E CB -0.043 29.659 29.700 0.004 0.000 0.743 177 E HN 0.457 nan 8.360 nan 0.000 0.453 178 T N 0.888 115.399 114.554 -0.071 0.000 2.770 178 T HA -0.011 4.339 4.350 -0.000 0.000 0.258 178 T C 1.961 176.585 174.700 -0.126 0.000 1.039 178 T CA 0.623 62.671 62.100 -0.087 0.000 1.143 178 T CB -0.120 68.750 68.868 0.003 0.000 0.866 178 T HN 0.063 nan 8.240 nan 0.000 0.428 179 L N 0.765 121.861 121.223 -0.212 0.000 2.217 179 L HA 0.038 4.377 4.340 -0.000 0.000 0.211 179 L C 2.090 178.973 176.870 0.021 0.000 1.107 179 L CA 1.113 55.872 54.840 -0.136 0.000 0.783 179 L CB -0.449 41.370 42.059 -0.400 0.000 0.919 179 L HN 0.298 nan 8.230 nan 0.000 0.442 180 Q N 0.473 120.281 119.800 0.014 0.000 2.212 180 Q HA 0.090 4.430 4.340 -0.000 0.000 0.213 180 Q C 0.376 176.465 176.000 0.147 0.000 0.874 180 Q CA -0.233 55.644 55.803 0.123 0.000 0.965 180 Q CB 0.376 29.181 28.738 0.111 0.000 1.074 180 Q HN 0.464 nan 8.270 nan 0.000 0.473 181 R N -0.502 120.084 120.500 0.145 0.000 2.541 181 R HA 0.530 4.870 4.340 -0.000 0.000 0.263 181 R C -0.588 175.864 176.300 0.253 0.000 1.112 181 R CA -0.165 56.025 56.100 0.150 0.000 1.170 181 R CB 1.139 31.489 30.300 0.083 0.000 1.167 181 R HN -0.260 nan 8.270 nan 0.000 0.582 182 T N 0.558 115.253 114.554 0.236 0.000 3.172 182 T HA 0.229 4.579 4.350 -0.000 0.000 0.320 182 T C -1.954 172.910 174.700 0.274 0.000 1.085 182 T CA -0.743 61.535 62.100 0.296 0.000 1.052 182 T CB 1.242 70.242 68.868 0.220 0.000 1.107 182 T HN 0.595 nan 8.240 nan 0.000 0.458 183 D N 2.783 123.393 120.400 0.351 0.000 2.440 183 D HA 0.530 5.170 4.640 -0.000 0.000 0.239 183 D C 0.080 176.520 176.300 0.233 0.000 1.084 183 D CA -0.278 53.877 54.000 0.259 0.000 0.843 183 D CB 1.706 42.645 40.800 0.233 0.000 1.097 183 D HN 0.709 nan 8.370 nan 0.000 0.531 184 A N 4.060 126.977 122.820 0.161 0.000 2.498 184 A HA 0.373 4.693 4.320 -0.000 0.000 0.239 184 A C -2.050 175.561 177.584 0.045 0.000 1.068 184 A CA -0.788 51.296 52.037 0.078 0.000 0.766 184 A CB -0.171 18.881 19.000 0.087 0.000 1.003 184 A HN 0.304 nan 8.150 nan 0.000 0.497 185 P HA 0.133 nan 4.420 nan 0.000 0.271 185 P C -0.925 176.431 177.300 0.093 0.000 1.216 185 P CA -0.009 63.129 63.100 0.063 0.000 0.771 185 P CB 0.544 32.168 31.700 -0.127 0.000 0.864 186 K N 2.270 122.761 120.400 0.151 0.000 2.276 186 K HA 0.318 4.638 4.320 -0.000 0.000 0.285 186 K C 0.678 177.390 176.600 0.187 0.000 1.062 186 K CA -0.214 56.153 56.287 0.133 0.000 0.918 186 K CB 0.462 33.031 32.500 0.115 0.000 1.055 186 K HN 0.503 nan 8.250 nan 0.000 0.477 187 T N -0.066 114.586 114.554 0.163 0.000 2.950 187 T HA 0.556 4.906 4.350 -0.000 0.000 0.288 187 T C -0.263 174.604 174.700 0.279 0.000 1.035 187 T CA -0.720 61.497 62.100 0.195 0.000 1.028 187 T CB 1.705 70.629 68.868 0.094 0.000 1.109 187 T HN 0.835 nan 8.240 nan 0.000 0.514 188 H N -0.015 119.165 119.070 0.184 0.000 2.951 188 H HA 0.389 4.944 4.556 -0.000 0.000 0.292 188 H C -2.256 173.269 175.328 0.329 0.000 1.412 188 H CA -1.048 55.115 56.048 0.191 0.000 1.206 188 H CB 0.864 30.697 29.762 0.118 0.000 1.862 188 H HN 0.717 nan 8.280 nan 0.000 0.502 189 M N 1.917 121.711 119.600 0.323 0.000 2.535 189 M HA 0.420 4.900 4.480 -0.000 0.000 0.314 189 M C -0.424 176.216 176.300 0.567 0.000 1.153 189 M CA -0.672 54.873 55.300 0.408 0.000 0.924 189 M CB 2.487 35.439 32.600 0.587 0.000 1.710 189 M HN 0.822 nan 8.290 nan 0.000 0.451 190 T N -2.041 112.765 114.554 0.421 0.000 2.908 190 T HA 0.532 4.882 4.350 -0.000 0.000 0.290 190 T C -1.102 173.613 174.700 0.025 0.000 1.034 190 T CA -0.740 61.558 62.100 0.331 0.000 1.010 190 T CB 1.775 70.820 68.868 0.296 0.000 1.068 190 T HN 0.720 nan 8.240 nan 0.000 0.481 191 H N 0.921 119.860 119.070 -0.218 0.000 2.667 191 H HA 0.478 5.033 4.556 -0.000 0.000 0.353 191 H C -1.824 173.410 175.328 -0.156 0.000 1.072 191 H CA -0.369 55.388 56.048 -0.484 0.000 1.214 191 H CB 1.733 30.838 29.762 -1.096 0.000 1.600 191 H HN 0.979 nan 8.280 nan 0.000 0.527 192 H N 3.084 121.870 119.070 -0.474 0.000 3.017 192 H HA 0.517 5.072 4.556 -0.001 0.000 0.340 192 H C -1.412 173.734 175.328 -0.303 0.000 1.014 192 H CA -0.146 55.758 56.048 -0.242 0.000 1.341 192 H CB 1.197 30.855 29.762 -0.173 0.000 1.739 192 H HN 0.779 nan 8.280 nan 0.000 0.506 193 A N 3.824 126.241 122.820 -0.672 0.000 2.492 193 A HA 0.379 4.699 4.320 -0.000 0.000 0.254 193 A C 1.252 178.390 177.584 -0.743 0.000 1.091 193 A CA 0.267 51.972 52.037 -0.553 0.000 0.768 193 A CB -0.164 18.666 19.000 -0.283 0.000 1.028 193 A HN 0.976 nan 8.150 nan 0.000 0.498 194 V N 0.777 120.415 119.914 -0.460 0.000 3.085 194 V HA 0.260 4.380 4.120 -0.000 0.000 0.245 194 V C 0.784 176.757 176.094 -0.200 0.000 1.114 194 V CA 1.386 63.504 62.300 -0.304 0.000 1.108 194 V CB -1.081 30.605 31.823 -0.227 0.000 0.798 194 V HN 1.219 nan 8.190 nan 0.000 0.471 195 S N -0.347 115.228 115.700 -0.209 0.000 2.880 195 S HA 0.405 4.875 4.470 -0.000 0.000 0.308 195 S C -0.118 174.437 174.600 -0.074 0.000 1.195 195 S CA 0.069 58.199 58.200 -0.116 0.000 0.866 195 S CB 1.184 64.305 63.200 -0.132 0.000 1.254 195 S HN 0.232 nan 8.310 nan 0.000 0.571 196 D N 0.768 121.209 120.400 0.068 0.000 2.347 196 D HA 0.041 4.680 4.640 -0.000 0.000 0.213 196 D C 0.886 177.273 176.300 0.145 0.000 0.985 196 D CA 0.949 55.005 54.000 0.092 0.000 0.879 196 D CB -0.275 40.580 40.800 0.091 0.000 0.919 196 D HN 0.801 nan 8.370 nan 0.000 0.526 197 H N -1.144 117.893 119.070 -0.054 0.000 3.007 197 H HA 0.486 5.042 4.556 -0.000 0.000 0.251 197 H C -0.341 174.947 175.328 -0.067 0.000 1.188 197 H CA -0.337 55.682 56.048 -0.048 0.000 1.017 197 H CB 0.323 30.064 29.762 -0.034 0.000 1.805 197 H HN -0.034 nan 8.280 nan 0.000 0.659 198 E N 0.579 120.479 120.200 -0.501 0.000 2.383 198 E HA 0.760 5.110 4.350 -0.000 0.000 0.275 198 E C -1.384 175.003 176.600 -0.356 0.000 0.918 198 E CA -1.063 55.081 56.400 -0.428 0.000 0.764 198 E CB 2.972 32.374 29.700 -0.497 0.000 1.252 198 E HN 0.394 nan 8.360 nan 0.000 0.449 199 A N 1.090 123.682 122.820 -0.380 0.000 2.572 199 A HA 0.632 4.952 4.320 -0.000 0.000 0.295 199 A C -0.962 176.303 177.584 -0.532 0.000 1.072 199 A CA -0.626 51.110 52.037 -0.502 0.000 0.691 199 A CB 1.998 20.608 19.000 -0.650 0.000 1.291 199 A HN 0.399 nan 8.150 nan 0.000 0.404 200 T N 2.267 116.508 114.554 -0.521 0.000 2.744 200 T HA 0.467 4.817 4.350 -0.000 0.000 0.291 200 T C -0.673 173.714 174.700 -0.523 0.000 0.957 200 T CA -0.030 61.807 62.100 -0.439 0.000 1.002 200 T CB 0.154 68.861 68.868 -0.269 0.000 0.919 200 T HN 0.353 nan 8.240 nan 0.000 0.468 201 L N 4.258 125.152 121.223 -0.548 0.000 2.272 201 L HA 0.526 4.866 4.340 -0.000 0.000 0.289 201 L C 0.242 176.998 176.870 -0.189 0.000 1.032 201 L CA -0.401 54.172 54.840 -0.444 0.000 0.810 201 L CB 1.132 42.839 42.059 -0.587 0.000 1.205 201 L HN 0.542 nan 8.230 nan 0.000 0.422 202 R N 3.167 123.655 120.500 -0.021 0.000 2.387 202 R HA 0.481 4.821 4.340 -0.000 0.000 0.314 202 R C -1.250 175.135 176.300 0.142 0.000 0.958 202 R CA -0.399 55.690 56.100 -0.018 0.000 0.846 202 R CB 1.328 31.396 30.300 -0.387 0.000 1.147 202 R HN 0.698 nan 8.270 nan 0.000 0.447 203 c N 6.430 125.140 118.600 0.184 0.000 2.281 203 c HA 0.571 5.141 4.570 -0.000 0.000 0.325 203 c C -1.034 173.022 174.090 -0.056 0.000 1.282 203 c CA -0.654 55.694 56.329 0.032 0.000 1.640 203 c CB -0.503 41.849 42.510 -0.264 0.000 2.288 203 c HN 0.903 nan 8.230 nan 0.000 0.507 204 W N 4.053 125.295 121.300 -0.096 0.000 2.570 204 W HA 0.638 5.297 4.660 -0.001 0.000 0.337 204 W C -0.039 176.504 176.519 0.040 0.000 1.067 204 W CA -0.436 56.894 57.345 -0.024 0.000 1.229 204 W CB 1.578 30.876 29.460 -0.269 0.000 1.355 204 W HN 0.895 nan 8.180 nan 0.000 0.555 205 A N 4.000 127.079 122.820 0.431 0.000 2.357 205 A HA 0.835 5.155 4.320 -0.000 0.000 0.295 205 A C -1.384 176.545 177.584 0.575 0.000 1.121 205 A CA -0.527 51.721 52.037 0.353 0.000 0.742 205 A CB 0.506 19.557 19.000 0.086 0.000 1.181 205 A HN 0.675 nan 8.150 nan 0.000 0.454 206 L N 0.947 122.451 121.223 0.468 0.000 2.279 206 L HA 0.544 4.884 4.340 -0.000 0.000 0.262 206 L C 0.632 177.674 176.870 0.286 0.000 1.019 206 L CA -0.941 54.122 54.840 0.371 0.000 0.823 206 L CB 1.928 44.132 42.059 0.240 0.000 1.358 206 L HN 0.858 nan 8.230 nan 0.000 0.432 207 S N 0.691 116.455 115.700 0.107 0.000 3.477 207 S HA -0.227 4.243 4.470 -0.000 0.000 0.371 207 S C -0.384 174.295 174.600 0.132 0.000 0.965 207 S CA 0.774 59.003 58.200 0.049 0.000 1.239 207 S CB -2.228 61.007 63.200 0.058 0.000 0.918 207 S HN 0.498 nan 8.310 nan 0.000 0.498 208 F N -1.539 118.489 119.950 0.130 0.000 2.497 208 F HA 0.901 5.428 4.527 -0.000 0.000 0.331 208 F C -0.391 175.621 175.800 0.354 0.000 1.060 208 F CA -1.864 56.195 58.000 0.098 0.000 0.989 208 F CB 0.851 39.744 39.000 -0.178 0.000 1.245 208 F HN 0.091 nan 8.300 nan 0.000 0.486 209 Y N 2.113 122.698 120.300 0.474 0.000 2.424 209 Y HA 0.470 5.020 4.550 -0.000 0.000 0.323 209 Y C -2.936 173.267 175.900 0.505 0.000 1.174 209 Y CA -2.138 56.249 58.100 0.479 0.000 1.060 209 Y CB 2.223 40.868 38.460 0.309 0.000 1.314 209 Y HN 0.509 nan 8.280 nan 0.000 0.439 210 P HA 0.300 nan 4.420 nan 0.000 0.307 210 P C -0.052 177.242 177.300 -0.011 0.000 1.306 210 P CA 0.406 63.142 63.100 -0.607 0.000 0.742 210 P CB 0.791 32.133 31.700 -0.596 0.000 1.349 211 A N -1.367 121.256 122.820 -0.329 0.000 1.930 211 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 211 A C 1.164 178.733 177.584 -0.024 0.000 1.175 211 A CA 0.862 52.651 52.037 -0.414 0.000 0.627 211 A CB -1.272 17.157 19.000 -0.953 0.000 0.815 211 A HN 0.636 nan 8.150 nan 0.000 0.443 212 E N -0.251 119.888 120.200 -0.102 0.000 2.480 212 E HA 0.322 4.671 4.350 -0.000 0.000 0.258 212 E C -0.785 175.783 176.600 -0.054 0.000 0.984 212 E CA 0.253 56.594 56.400 -0.099 0.000 0.930 212 E CB 0.128 29.734 29.700 -0.157 0.000 0.936 212 E HN 0.463 nan 8.360 nan 0.000 0.466 213 I N 2.596 123.131 120.570 -0.058 0.000 2.882 213 I HA 0.206 4.376 4.170 -0.000 0.000 0.298 213 I C -1.485 174.579 176.117 -0.088 0.000 1.462 213 I CA -0.360 60.894 61.300 -0.076 0.000 1.000 213 I CB 2.475 40.325 38.000 -0.249 0.000 1.340 213 I HN 0.379 nan 8.210 nan 0.000 0.462 214 T N 6.830 121.335 114.554 -0.083 0.000 2.847 214 T HA 0.577 4.927 4.350 -0.000 0.000 0.291 214 T C -1.205 173.454 174.700 -0.068 0.000 0.998 214 T CA -0.268 61.792 62.100 -0.066 0.000 0.967 214 T CB 1.247 70.085 68.868 -0.051 0.000 0.954 214 T HN 0.333 nan 8.240 nan 0.000 0.441 215 L N 4.913 126.097 121.223 -0.066 0.000 2.415 215 L HA 0.657 4.997 4.340 -0.000 0.000 0.268 215 L C -0.083 176.754 176.870 -0.054 0.000 0.984 215 L CA -0.010 54.784 54.840 -0.077 0.000 0.853 215 L CB 1.111 43.117 42.059 -0.087 0.000 1.215 215 L HN 0.826 nan 8.230 nan 0.000 0.419 216 T N -0.414 114.112 114.554 -0.046 0.000 2.901 216 T HA 0.667 5.017 4.350 -0.000 0.000 0.293 216 T C -0.894 173.824 174.700 0.029 0.000 1.084 216 T CA -0.682 61.431 62.100 0.020 0.000 1.008 216 T CB 1.199 70.088 68.868 0.035 0.000 1.170 216 T HN 0.409 nan 8.240 nan 0.000 0.509 217 W N 0.360 121.737 121.300 0.128 0.000 2.639 217 W HA 0.656 5.316 4.660 -0.000 0.000 0.347 217 W C 0.068 176.684 176.519 0.161 0.000 1.067 217 W CA -0.566 56.893 57.345 0.189 0.000 1.218 217 W CB 1.978 31.549 29.460 0.185 0.000 1.393 217 W HN 0.683 nan 8.180 nan 0.000 0.557 218 Q N 1.582 121.692 119.800 0.516 0.000 2.451 218 Q HA 0.526 4.866 4.340 -0.000 0.000 0.281 218 Q C -1.052 175.039 176.000 0.152 0.000 1.099 218 Q CA -1.385 54.572 55.803 0.257 0.000 0.806 218 Q CB 3.152 31.989 28.738 0.165 0.000 1.419 218 Q HN 0.383 nan 8.270 nan 0.000 0.427 219 R N 1.502 121.960 120.500 -0.069 0.000 2.422 219 R HA 0.186 4.526 4.340 -0.000 0.000 0.307 219 R C -1.180 175.019 176.300 -0.169 0.000 1.004 219 R CA -0.082 55.809 56.100 -0.348 0.000 0.882 219 R CB 0.477 30.431 30.300 -0.577 0.000 1.164 219 R HN 0.673 nan 8.270 nan 0.000 0.489 220 D N 3.316 123.652 120.400 -0.107 0.000 2.945 220 D HA -0.178 4.462 4.640 -0.000 0.000 0.225 220 D C 0.770 177.065 176.300 -0.008 0.000 1.158 220 D CA 2.044 56.020 54.000 -0.040 0.000 0.805 220 D CB -1.070 39.699 40.800 -0.052 0.000 1.098 220 D HN 1.045 nan 8.370 nan 0.000 0.426 221 G N -1.446 107.365 108.800 0.018 0.000 2.199 221 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.254 221 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.254 221 G C -0.023 174.866 174.900 -0.019 0.000 0.982 221 G CA 0.354 45.462 45.100 0.015 0.000 0.632 221 G HN 0.350 nan 8.290 nan 0.000 0.529 222 E N 1.461 121.648 120.200 -0.022 0.000 2.266 222 E HA 0.406 4.756 4.350 -0.000 0.000 0.277 222 E C 0.092 176.686 176.600 -0.011 0.000 1.018 222 E CA -0.760 55.626 56.400 -0.024 0.000 0.840 222 E CB 1.187 30.872 29.700 -0.026 0.000 1.082 222 E HN 0.428 nan 8.360 nan 0.000 0.395 223 D N 2.225 122.618 120.400 -0.012 0.000 2.493 223 D HA -0.128 4.512 4.640 -0.000 0.000 0.240 223 D C -0.208 176.112 176.300 0.034 0.000 1.142 223 D CA 0.378 54.383 54.000 0.008 0.000 0.872 223 D CB 0.748 41.544 40.800 -0.007 0.000 1.173 223 D HN 0.130 nan 8.370 nan 0.000 0.467 224 Q N 2.727 122.574 119.800 0.077 0.000 2.165 224 Q HA 0.075 4.415 4.340 -0.000 0.000 0.245 224 Q C 1.229 177.282 176.000 0.088 0.000 0.841 224 Q CA -0.072 55.787 55.803 0.093 0.000 1.078 224 Q CB 0.579 29.412 28.738 0.159 0.000 1.169 224 Q HN 0.635 nan 8.270 nan 0.000 0.475 225 T N 0.153 114.745 114.554 0.063 0.000 2.685 225 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 225 T C 1.622 176.346 174.700 0.040 0.000 1.034 225 T CA 1.466 63.596 62.100 0.050 0.000 1.149 225 T CB 0.003 68.887 68.868 0.026 0.000 0.860 225 T HN 0.378 nan 8.240 nan 0.000 0.449 226 Q N 0.458 120.276 119.800 0.029 0.000 2.436 226 Q HA -0.014 4.326 4.340 -0.000 0.000 0.209 226 Q C 1.062 177.075 176.000 0.022 0.000 0.965 226 Q CA 0.684 56.499 55.803 0.020 0.000 0.910 226 Q CB 0.149 28.895 28.738 0.013 0.000 0.980 226 Q HN 0.556 nan 8.270 nan 0.000 0.491 227 D N 0.093 120.513 120.400 0.033 0.000 2.395 227 D HA 0.074 4.713 4.640 -0.000 0.000 0.213 227 D C -0.279 176.033 176.300 0.020 0.000 1.110 227 D CA 0.265 54.279 54.000 0.022 0.000 0.835 227 D CB 0.844 41.659 40.800 0.025 0.000 0.965 227 D HN -0.011 nan 8.370 nan 0.000 0.505 228 T N 0.849 115.434 114.554 0.053 0.000 2.829 228 T HA 0.208 4.557 4.350 -0.000 0.000 0.282 228 T C -0.010 174.731 174.700 0.068 0.000 0.990 228 T CA -0.483 61.669 62.100 0.087 0.000 1.028 228 T CB 2.440 71.412 68.868 0.173 0.000 0.951 228 T HN -0.038 nan 8.240 nan 0.000 0.460 229 E N 3.511 123.766 120.200 0.090 0.000 2.146 229 E HA 0.400 4.750 4.350 -0.000 0.000 0.282 229 E C -1.089 175.530 176.600 0.032 0.000 0.989 229 E CA -0.526 55.916 56.400 0.070 0.000 0.799 229 E CB 0.521 30.301 29.700 0.134 0.000 1.088 229 E HN 0.442 nan 8.360 nan 0.000 0.397 230 L N 6.443 127.611 121.223 -0.091 0.000 2.325 230 L HA 0.374 4.713 4.340 -0.000 0.000 0.281 230 L C -0.260 176.392 176.870 -0.364 0.000 1.004 230 L CA -1.012 53.719 54.840 -0.182 0.000 0.823 230 L CB 1.620 43.627 42.059 -0.088 0.000 1.236 230 L HN 0.542 nan 8.230 nan 0.000 0.415 231 V N 1.035 120.554 119.914 -0.657 0.000 2.997 231 V HA 0.411 4.531 4.120 -0.000 0.000 0.311 231 V C 0.253 176.138 176.094 -0.348 0.000 1.066 231 V CA -0.896 61.028 62.300 -0.627 0.000 1.039 231 V CB 1.269 32.510 31.823 -0.971 0.000 1.081 231 V HN 0.709 nan 8.190 nan 0.000 0.467 232 E N 1.183 121.242 120.200 -0.235 0.000 2.360 232 E HA 0.171 4.521 4.350 -0.000 0.000 0.269 232 E C -0.005 176.548 176.600 -0.079 0.000 1.022 232 E CA -0.114 56.207 56.400 -0.132 0.000 0.887 232 E CB 0.683 30.326 29.700 -0.095 0.000 0.990 232 E HN 0.823 nan 8.360 nan 0.000 0.426 233 T N 4.064 118.602 114.554 -0.026 0.000 2.866 233 T HA 0.011 4.361 4.350 -0.000 0.000 0.293 233 T C -0.018 174.738 174.700 0.092 0.000 1.005 233 T CA 0.351 62.492 62.100 0.069 0.000 1.162 233 T CB 0.054 68.960 68.868 0.064 0.000 0.968 233 T HN 0.362 nan 8.240 nan 0.000 0.530 234 R N 3.533 124.134 120.500 0.168 0.000 2.837 234 R HA 0.671 5.011 4.340 -0.000 0.000 0.271 234 R C -3.152 173.303 176.300 0.257 0.000 0.993 234 R CA -2.551 53.661 56.100 0.186 0.000 0.931 234 R CB -0.013 30.349 30.300 0.103 0.000 1.206 234 R HN 0.228 nan 8.270 nan 0.000 0.474 235 P HA 0.140 nan 4.420 nan 0.000 0.280 235 P C -0.397 176.841 177.300 -0.104 0.000 1.244 235 P CA -0.406 62.651 63.100 -0.072 0.000 0.784 235 P CB 1.664 33.342 31.700 -0.036 0.000 0.913 236 A N 3.033 125.726 122.820 -0.210 0.000 2.072 236 A HA 0.327 4.647 4.320 -0.000 0.000 0.216 236 A C 1.652 179.176 177.584 -0.100 0.000 1.156 236 A CA 1.330 53.297 52.037 -0.118 0.000 0.701 236 A CB -1.136 17.786 19.000 -0.130 0.000 0.816 236 A HN 0.684 nan 8.150 nan 0.000 0.458 237 G N 0.031 108.750 108.800 -0.135 0.000 2.218 237 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 237 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 237 G C 0.310 175.149 174.900 -0.101 0.000 0.994 237 G CA 0.716 45.758 45.100 -0.095 0.000 0.637 237 G HN 0.816 nan 8.290 nan 0.000 0.505 238 D N -0.174 120.152 120.400 -0.125 0.000 2.462 238 D HA 0.459 5.098 4.640 -0.000 0.000 0.221 238 D C 1.632 177.855 176.300 -0.128 0.000 1.173 238 D CA 0.447 54.385 54.000 -0.105 0.000 0.831 238 D CB -0.217 40.534 40.800 -0.082 0.000 1.001 238 D HN 1.570 nan 8.370 nan 0.000 0.499 239 G N 0.001 108.691 108.800 -0.182 0.000 2.194 239 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.236 239 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.236 239 G C 0.489 175.235 174.900 -0.256 0.000 0.987 239 G CA 0.420 45.411 45.100 -0.181 0.000 0.635 239 G HN 0.835 nan 8.290 nan 0.000 0.520 240 T N -1.561 112.795 114.554 -0.330 0.000 2.937 240 T HA 0.820 5.170 4.350 -0.000 0.000 0.283 240 T C -0.169 174.085 174.700 -0.743 0.000 1.012 240 T CA -0.834 61.066 62.100 -0.332 0.000 0.997 240 T CB 2.227 71.010 68.868 -0.141 0.000 1.136 240 T HN 0.385 nan 8.240 nan 0.000 0.551 241 F N -0.232 119.478 119.950 -0.401 0.000 2.618 241 F HA 0.663 5.190 4.527 -0.000 0.000 0.332 241 F C 0.462 175.736 175.800 -0.878 0.000 1.061 241 F CA -0.939 56.679 58.000 -0.636 0.000 0.974 241 F CB 2.226 40.791 39.000 -0.725 0.000 1.310 241 F HN 0.571 nan 8.300 nan 0.000 0.491 242 Q N 0.899 120.592 119.800 -0.178 0.000 2.416 242 Q HA 0.597 4.937 4.340 -0.000 0.000 0.281 242 Q C -1.490 174.758 176.000 0.413 0.000 1.067 242 Q CA -1.263 54.657 55.803 0.194 0.000 0.809 242 Q CB 3.778 32.666 28.738 0.251 0.000 1.418 242 Q HN 0.530 nan 8.270 nan 0.000 0.411 243 K N 1.617 122.330 120.400 0.521 0.000 2.578 243 K HA 0.477 4.797 4.320 -0.000 0.000 0.269 243 K C -1.967 174.752 176.600 0.200 0.000 0.941 243 K CA -0.592 55.858 56.287 0.271 0.000 0.847 243 K CB 1.813 34.461 32.500 0.246 0.000 1.397 243 K HN 0.720 nan 8.250 nan 0.000 0.422 244 W N 1.009 122.235 121.300 -0.123 0.000 3.029 244 W HA 0.841 5.501 4.660 -0.000 0.000 0.339 244 W C -1.860 174.538 176.519 -0.201 0.000 1.198 244 W CA -1.138 56.003 57.345 -0.340 0.000 1.148 244 W CB 1.396 30.308 29.460 -0.914 0.000 1.451 244 W HN 0.674 nan 8.180 nan 0.000 0.564 245 A N 1.287 124.302 122.820 0.325 0.000 2.427 245 A HA 0.840 5.160 4.320 -0.000 0.000 0.298 245 A C -1.462 176.488 177.584 0.611 0.000 1.036 245 A CA -0.461 51.804 52.037 0.380 0.000 0.701 245 A CB 1.215 20.353 19.000 0.230 0.000 1.250 245 A HN 1.324 nan 8.150 nan 0.000 0.412 246 A N 1.216 124.339 122.820 0.505 0.000 2.435 246 A HA 0.893 5.213 4.320 -0.000 0.000 0.304 246 A C -0.536 176.997 177.584 -0.084 0.000 1.064 246 A CA -0.198 51.960 52.037 0.202 0.000 0.727 246 A CB 1.575 20.617 19.000 0.070 0.000 1.284 246 A HN 2.223 nan 8.150 nan 0.000 0.415 247 V N -0.767 118.874 119.914 -0.455 0.000 2.841 247 V HA 0.777 4.896 4.120 -0.000 0.000 0.310 247 V C -0.705 175.070 176.094 -0.533 0.000 1.090 247 V CA -0.834 61.152 62.300 -0.524 0.000 0.930 247 V CB 1.307 32.669 31.823 -0.767 0.000 1.014 247 V HN 0.694 nan 8.190 nan 0.000 0.425 248 V N 4.298 123.981 119.914 -0.385 0.000 2.364 248 V HA 0.497 4.617 4.120 -0.000 0.000 0.272 248 V C 0.114 175.976 176.094 -0.387 0.000 1.036 248 V CA -0.234 61.852 62.300 -0.357 0.000 0.880 248 V CB 1.246 32.928 31.823 -0.236 0.000 0.991 248 V HN 0.762 nan 8.190 nan 0.000 0.460 249 V N 7.757 127.389 119.914 -0.471 0.000 2.581 249 V HA 0.439 4.559 4.120 -0.000 0.000 0.303 249 V C -2.366 173.577 176.094 -0.252 0.000 1.041 249 V CA -2.310 59.731 62.300 -0.432 0.000 0.907 249 V CB 2.237 33.678 31.823 -0.636 0.000 0.994 249 V HN 0.696 nan 8.190 nan 0.000 0.442 250 P HA 0.183 nan 4.420 nan 0.000 0.271 250 P C -0.261 177.014 177.300 -0.041 0.000 1.226 250 P CA 0.020 63.081 63.100 -0.064 0.000 0.765 250 P CB 0.387 32.097 31.700 0.018 0.000 0.835 251 S N 2.501 118.174 115.700 -0.045 0.000 2.558 251 S HA 0.298 4.768 4.470 -0.000 0.000 0.291 251 S C 1.667 176.290 174.600 0.038 0.000 1.306 251 S CA 1.174 59.373 58.200 -0.001 0.000 1.056 251 S CB -0.358 62.847 63.200 0.009 0.000 0.836 251 S HN 0.902 nan 8.310 nan 0.000 0.504 252 G N 2.223 111.057 108.800 0.057 0.000 2.258 252 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.233 252 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.233 252 G C 0.415 175.370 174.900 0.091 0.000 1.006 252 G CA 0.256 45.398 45.100 0.069 0.000 0.620 252 G HN 0.646 nan 8.290 nan 0.000 0.511 253 Q N -0.050 119.813 119.800 0.104 0.000 2.198 253 Q HA 0.318 4.658 4.340 -0.000 0.000 0.209 253 Q C 1.717 177.864 176.000 0.245 0.000 0.848 253 Q CA 0.200 56.102 55.803 0.166 0.000 0.974 253 Q CB 0.349 29.204 28.738 0.196 0.000 1.115 253 Q HN 0.577 nan 8.270 nan 0.000 0.494 254 E N 1.711 122.021 120.200 0.183 0.000 2.086 254 E HA -0.270 4.080 4.350 -0.000 0.000 0.200 254 E C 1.950 178.751 176.600 0.335 0.000 1.012 254 E CA 1.648 58.180 56.400 0.220 0.000 0.812 254 E CB -0.036 29.807 29.700 0.238 0.000 0.743 254 E HN 0.371 nan 8.360 nan 0.000 0.453 255 Q N 0.742 120.705 119.800 0.271 0.000 2.439 255 Q HA -0.159 4.181 4.340 -0.000 0.000 0.211 255 Q C 1.394 177.519 176.000 0.207 0.000 0.978 255 Q CA 1.231 57.172 55.803 0.230 0.000 0.897 255 Q CB -0.171 28.660 28.738 0.156 0.000 0.956 255 Q HN 0.310 nan 8.270 nan 0.000 0.483 256 R N -0.636 119.991 120.500 0.212 0.000 2.240 256 R HA 0.105 4.445 4.340 -0.000 0.000 0.203 256 R C -0.054 176.255 176.300 0.015 0.000 1.011 256 R CA 0.207 56.344 56.100 0.062 0.000 1.007 256 R CB 0.151 30.408 30.300 -0.073 0.000 0.911 256 R HN 0.197 nan 8.270 nan 0.000 0.468 257 Y N 0.805 121.209 120.300 0.174 0.000 2.323 257 Y HA 0.193 4.743 4.550 -0.000 0.000 0.331 257 Y C 0.583 176.731 175.900 0.413 0.000 1.092 257 Y CA -0.615 57.651 58.100 0.277 0.000 1.150 257 Y CB 1.645 40.205 38.460 0.166 0.000 1.200 257 Y HN -0.113 nan 8.280 nan 0.000 0.472 258 T N -0.581 114.313 114.554 0.567 0.000 2.861 258 T HA 0.440 4.790 4.350 -0.000 0.000 0.287 258 T C -0.908 173.876 174.700 0.141 0.000 1.003 258 T CA -0.874 61.413 62.100 0.312 0.000 0.977 258 T CB 1.051 70.006 68.868 0.146 0.000 0.996 258 T HN 0.775 nan 8.240 nan 0.000 0.448 259 c N 4.781 123.148 118.600 -0.389 0.000 2.295 259 c HA 0.532 5.102 4.570 -0.000 0.000 0.331 259 c C -0.181 173.591 174.090 -0.530 0.000 1.280 259 c CA -0.432 55.431 56.329 -0.777 0.000 1.746 259 c CB -0.971 40.798 42.510 -1.235 0.000 2.328 259 c HN 0.989 nan 8.230 nan 0.000 0.521 260 H N 4.567 123.484 119.070 -0.256 0.000 2.476 260 H HA 0.511 5.067 4.556 -0.000 0.000 0.328 260 H C -0.692 174.551 175.328 -0.142 0.000 1.073 260 H CA -0.329 55.634 56.048 -0.141 0.000 1.229 260 H CB 1.719 31.435 29.762 -0.078 0.000 1.432 260 H HN 0.520 nan 8.280 nan 0.000 0.477 261 V N 4.219 124.109 119.914 -0.040 0.000 2.487 261 V HA 0.234 4.354 4.120 -0.000 0.000 0.298 261 V C -0.269 175.813 176.094 -0.020 0.000 1.028 261 V CA -0.773 61.494 62.300 -0.056 0.000 0.860 261 V CB 1.955 33.729 31.823 -0.083 0.000 0.991 261 V HN 0.745 nan 8.190 nan 0.000 0.427 262 Q N 3.043 122.829 119.800 -0.023 0.000 2.337 262 Q HA 0.700 5.040 4.340 -0.000 0.000 0.270 262 Q C -1.334 174.677 176.000 0.020 0.000 1.043 262 Q CA -0.696 55.105 55.803 -0.004 0.000 0.794 262 Q CB 2.893 31.621 28.738 -0.018 0.000 1.281 262 Q HN 0.891 nan 8.270 nan 0.000 0.446 263 H N -0.269 118.751 119.070 -0.084 0.000 3.064 263 H HA 0.046 4.602 4.556 -0.000 0.000 0.352 263 H C 0.147 175.453 175.328 -0.036 0.000 1.260 263 H CA -0.332 55.664 56.048 -0.087 0.000 1.160 263 H CB 1.723 31.408 29.762 -0.129 0.000 1.879 263 H HN 0.732 nan 8.280 nan 0.000 0.544 264 E N 2.205 122.101 120.200 -0.506 0.000 2.085 264 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 264 E C 1.509 178.131 176.600 0.037 0.000 0.994 264 E CA 1.736 58.016 56.400 -0.201 0.000 0.801 264 E CB -0.443 29.118 29.700 -0.231 0.000 0.743 264 E HN 0.750 nan 8.360 nan 0.000 0.453 265 G N 0.413 109.380 108.800 0.279 0.000 2.882 265 G HA2 0.074 4.034 3.960 -0.000 0.000 0.206 265 G HA3 0.074 4.034 3.960 -0.000 0.000 0.206 265 G C 0.216 175.227 174.900 0.186 0.000 1.155 265 G CA -0.114 45.152 45.100 0.277 0.000 0.800 265 G HN 0.110 nan 8.290 nan 0.000 0.524 266 L N 0.665 121.977 121.223 0.149 0.000 2.317 266 L HA 0.325 4.665 4.340 -0.000 0.000 0.281 266 L C -0.944 175.960 176.870 0.057 0.000 1.024 266 L CA -1.958 52.935 54.840 0.088 0.000 0.810 266 L CB 2.419 44.522 42.059 0.074 0.000 1.240 266 L HN -0.089 nan 8.230 nan 0.000 0.427 267 P HA -0.073 nan 4.420 nan 0.000 0.221 267 P C -0.601 176.713 177.300 0.024 0.000 1.150 267 P CA 1.030 64.150 63.100 0.032 0.000 0.800 267 P CB 0.196 31.913 31.700 0.029 0.000 0.787 268 K N -1.345 119.069 120.400 0.024 0.000 2.562 268 K HA 0.523 4.843 4.320 -0.000 0.000 0.267 268 K C -3.343 173.269 176.600 0.019 0.000 0.938 268 K CA -2.220 54.078 56.287 0.019 0.000 0.840 268 K CB 0.848 33.357 32.500 0.015 0.000 1.390 268 K HN -0.341 nan 8.250 nan 0.000 0.428 269 P HA 0.025 nan 4.420 nan 0.000 0.265 269 P C -0.722 176.583 177.300 0.009 0.000 1.187 269 P CA -0.043 63.069 63.100 0.021 0.000 0.766 269 P CB 0.393 32.113 31.700 0.034 0.000 0.820 270 L N 1.909 123.125 121.223 -0.011 0.000 2.360 270 L HA 0.481 4.821 4.340 -0.000 0.000 0.271 270 L C 0.456 177.259 176.870 -0.112 0.000 1.057 270 L CA -0.256 54.557 54.840 -0.044 0.000 0.803 270 L CB 1.229 43.260 42.059 -0.047 0.000 1.207 270 L HN 0.279 nan 8.230 nan 0.000 0.445 271 T N 3.442 117.908 114.554 -0.146 0.000 2.864 271 T HA 0.521 4.871 4.350 -0.000 0.000 0.299 271 T C -0.360 174.227 174.700 -0.188 0.000 1.011 271 T CA -0.440 61.493 62.100 -0.278 0.000 0.975 271 T CB 0.765 69.507 68.868 -0.209 0.000 0.962 271 T HN 0.247 nan 8.240 nan 0.000 0.448 272 L N 3.039 124.128 121.223 -0.223 0.000 2.331 272 L HA 0.723 5.063 4.340 -0.000 0.000 0.275 272 L C 0.260 177.118 176.870 -0.021 0.000 1.022 272 L CA -1.019 53.761 54.840 -0.099 0.000 0.812 272 L CB 1.860 43.864 42.059 -0.092 0.000 1.257 272 L HN 0.428 nan 8.230 nan 0.000 0.435 273 R N 2.525 123.075 120.500 0.084 0.000 2.510 273 R HA 0.160 4.499 4.340 -0.000 0.000 0.287 273 R C -1.217 175.233 176.300 0.250 0.000 1.084 273 R CA -0.601 55.622 56.100 0.204 0.000 0.934 273 R CB 1.777 32.165 30.300 0.146 0.000 1.201 273 R HN 0.715 nan 8.270 nan 0.000 0.431 274 W N 6.362 127.783 121.300 0.203 0.000 2.295 274 W HA 0.044 4.704 4.660 -0.000 0.000 0.335 274 W C -0.488 176.094 176.519 0.105 0.000 1.351 274 W CA 1.300 58.741 57.345 0.161 0.000 1.273 274 W CB 0.477 30.052 29.460 0.193 0.000 1.214 274 W HN 0.861 nan 8.180 nan 0.000 0.563 275 E N 0.000 119.912 120.200 -0.480 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 275 E CA 0.000 56.241 56.400 -0.265 0.000 0.976 275 E CB 0.000 29.666 29.700 -0.056 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440