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 2git_1_A 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 3.895 3.960 -0.108 0.000 0.244 1 G C 0.000 174.848 174.900 -0.087 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N -0.683 114.895 115.700 -0.204 0.000 2.617 2 S HA 0.752 5.157 4.470 -0.108 0.000 0.269 2 S C -0.363 173.925 174.600 -0.521 0.000 1.292 2 S CA -0.254 57.827 58.200 -0.198 0.000 1.010 2 S CB 1.044 64.184 63.200 -0.099 0.000 0.944 2 S HN 0.744 nan 8.310 nan 0.000 0.536 3 H N -0.158 118.883 119.070 -0.048 0.000 2.985 3 H HA 0.671 5.161 4.556 -0.111 0.000 0.360 3 H C -0.751 174.548 175.328 -0.048 0.000 1.221 3 H CA -0.540 55.461 56.048 -0.078 0.000 1.121 3 H CB 1.935 31.572 29.762 -0.207 0.000 1.854 3 H HN 0.911 nan 8.280 nan 0.000 0.551 4 S N 0.766 116.539 115.700 0.122 0.000 2.588 4 S HA 0.646 5.051 4.470 -0.108 0.000 0.275 4 S C -0.738 173.941 174.600 0.132 0.000 1.130 4 S CA -0.951 57.315 58.200 0.109 0.000 0.855 4 S CB 2.859 66.113 63.200 0.090 0.000 1.116 4 S HN 0.595 nan 8.310 nan 0.000 0.472 5 M N 1.807 121.498 119.600 0.153 0.000 2.395 5 M HA 0.684 5.100 4.480 -0.108 0.000 0.307 5 M C -1.662 174.716 176.300 0.129 0.000 1.091 5 M CA -0.389 55.017 55.300 0.177 0.000 0.919 5 M CB 1.614 34.355 32.600 0.235 0.000 1.662 5 M HN 0.764 nan 8.290 nan 0.000 0.440 6 R N 3.173 123.676 120.500 0.006 0.000 2.604 6 R HA 0.453 4.728 4.340 -0.108 0.000 0.281 6 R C -2.190 173.810 176.300 -0.499 0.000 1.020 6 R CA -0.548 55.411 56.100 -0.235 0.000 0.899 6 R CB 1.864 31.923 30.300 -0.402 0.000 1.205 6 R HN 0.726 nan 8.270 nan 0.000 0.450 7 Y N 1.614 121.595 120.300 -0.531 0.000 2.429 7 Y HA 0.561 5.050 4.550 -0.101 0.000 0.342 7 Y C -0.321 174.921 175.900 -1.097 0.000 1.004 7 Y CA -0.555 57.097 58.100 -0.745 0.000 1.075 7 Y CB 1.670 39.649 38.460 -0.802 0.000 1.214 7 Y HN 0.369 nan 8.280 nan 0.000 0.455 8 F N 3.226 122.801 119.950 -0.624 0.000 2.529 8 F HA 0.602 5.135 4.527 0.009 0.000 0.320 8 F C -1.250 174.135 175.800 -0.692 0.000 1.118 8 F CA -1.116 56.620 58.000 -0.439 0.000 0.915 8 F CB 1.254 40.142 39.000 -0.186 0.000 1.161 8 F HN 0.191 nan 8.300 nan 0.000 0.445 9 F N 0.599 120.622 119.950 0.122 0.000 2.556 9 F HA 0.673 5.146 4.527 -0.091 0.000 0.314 9 F C -0.224 175.631 175.800 0.092 0.000 1.106 9 F CA -0.876 57.120 58.000 -0.007 0.000 0.911 9 F CB 2.497 41.531 39.000 0.056 0.000 1.190 9 F HN 0.206 nan 8.300 nan 0.000 0.448 10 T N 1.226 115.856 114.554 0.126 0.000 2.881 10 T HA 0.459 4.745 4.350 -0.108 0.000 0.291 10 T C -0.973 173.874 174.700 0.244 0.000 0.990 10 T CA -0.792 61.422 62.100 0.190 0.000 0.976 10 T CB 1.667 70.582 68.868 0.078 0.000 0.970 10 T HN 0.531 nan 8.240 nan 0.000 0.438 11 S N 2.395 118.347 115.700 0.419 0.000 2.502 11 S HA 0.746 5.151 4.470 -0.108 0.000 0.304 11 S C -0.883 173.883 174.600 0.277 0.000 1.097 11 S CA -0.522 57.936 58.200 0.430 0.000 1.045 11 S CB 0.726 64.305 63.200 0.631 0.000 1.019 11 S HN 0.490 nan 8.310 nan 0.000 0.481 12 V N 4.795 124.835 119.914 0.210 0.000 2.483 12 V HA 0.469 4.524 4.120 -0.108 0.000 0.297 12 V C 0.168 176.342 176.094 0.133 0.000 1.027 12 V CA -0.890 61.497 62.300 0.145 0.000 0.855 12 V CB 1.588 33.466 31.823 0.091 0.000 0.995 12 V HN 0.999 nan 8.190 nan 0.000 0.424 13 S N 5.173 120.953 115.700 0.133 0.000 2.564 13 S HA 0.495 4.900 4.470 -0.108 0.000 0.278 13 S C 0.035 174.677 174.600 0.070 0.000 1.333 13 S CA -0.615 57.653 58.200 0.115 0.000 1.048 13 S CB 0.585 63.871 63.200 0.143 0.000 0.900 13 S HN 0.729 nan 8.310 nan 0.000 0.505 14 R N 1.646 122.183 120.500 0.061 0.000 2.651 14 R HA 0.303 4.578 4.340 -0.108 0.000 0.282 14 R C -3.046 173.275 176.300 0.034 0.000 1.565 14 R CA -1.673 54.449 56.100 0.037 0.000 1.661 14 R CB 0.649 30.971 30.300 0.036 0.000 1.189 14 R HN 0.442 nan 8.270 nan 0.000 0.621 15 P HA -0.053 nan 4.420 nan 0.000 0.260 15 P C 0.861 178.175 177.300 0.023 0.000 1.185 15 P CA 1.267 64.387 63.100 0.034 0.000 0.763 15 P CB 0.722 32.443 31.700 0.034 0.000 0.776 16 G N 3.503 112.317 108.800 0.023 0.000 2.184 16 G HA2 -0.320 3.575 3.960 -0.108 0.000 0.264 16 G HA3 -0.320 3.575 3.960 -0.108 0.000 0.264 16 G C 0.694 175.603 174.900 0.016 0.000 0.975 16 G CA -0.171 44.939 45.100 0.017 0.000 0.642 16 G HN 0.572 nan 8.290 nan 0.000 0.536 17 R N -0.194 120.318 120.500 0.019 0.000 2.690 17 R HA 0.487 4.762 4.340 -0.108 0.000 0.419 17 R C 1.251 177.565 176.300 0.023 0.000 1.090 17 R CA 0.477 56.587 56.100 0.018 0.000 1.064 17 R CB 0.541 30.850 30.300 0.015 0.000 1.391 17 R HN 1.405 nan 8.270 nan 0.000 0.586 18 G N 1.051 109.866 108.800 0.025 0.000 2.568 18 G HA2 -0.232 3.663 3.960 -0.108 0.000 0.222 18 G HA3 -0.232 3.663 3.960 -0.108 0.000 0.222 18 G C -0.672 174.252 174.900 0.040 0.000 1.321 18 G CA -0.799 44.318 45.100 0.029 0.000 0.893 18 G HN 0.184 nan 8.290 nan 0.000 0.569 19 E N 1.579 121.807 120.200 0.045 0.000 2.404 19 E HA 0.321 4.606 4.350 -0.108 0.000 0.261 19 E C -1.949 174.698 176.600 0.078 0.000 1.074 19 E CA -0.948 55.487 56.400 0.059 0.000 0.917 19 E CB 0.284 30.019 29.700 0.059 0.000 0.965 19 E HN 0.246 nan 8.360 nan 0.000 0.433 20 P HA 0.024 nan 4.420 nan 0.000 0.267 20 P C -0.217 177.181 177.300 0.163 0.000 1.200 20 P CA -0.011 63.168 63.100 0.131 0.000 0.772 20 P CB 0.437 32.234 31.700 0.161 0.000 0.855 21 R N 2.564 123.158 120.500 0.156 0.000 2.389 21 R HA 0.423 4.699 4.340 -0.108 0.000 0.295 21 R C -1.401 175.056 176.300 0.263 0.000 1.075 21 R CA -0.003 56.194 56.100 0.162 0.000 1.005 21 R CB -0.531 29.828 30.300 0.098 0.000 0.987 21 R HN 0.393 nan 8.270 nan 0.000 0.452 22 F N 5.983 126.005 119.950 0.121 0.000 2.518 22 F HA 0.577 5.047 4.527 -0.095 0.000 0.323 22 F C -1.302 174.601 175.800 0.171 0.000 1.129 22 F CA -0.966 57.137 58.000 0.172 0.000 0.920 22 F CB 1.091 40.216 39.000 0.208 0.000 1.160 22 F HN 0.418 nan 8.300 nan 0.000 0.440 23 I N 5.762 126.032 120.570 -0.499 0.000 2.466 23 I HA 0.680 4.786 4.170 -0.108 0.000 0.289 23 I C -0.807 174.959 176.117 -0.584 0.000 1.026 23 I CA -0.918 60.147 61.300 -0.393 0.000 1.078 23 I CB 1.890 39.784 38.000 -0.175 0.000 1.249 23 I HN 0.771 nan 8.210 nan 0.000 0.429 24 A N 6.224 128.813 122.820 -0.385 0.000 2.365 24 A HA 0.922 5.177 4.320 -0.108 0.000 0.318 24 A C -0.768 176.708 177.584 -0.179 0.000 1.091 24 A CA -0.572 51.278 52.037 -0.313 0.000 0.763 24 A CB 1.788 20.740 19.000 -0.080 0.000 1.248 24 A HN 0.611 nan 8.150 nan 0.000 0.442 25 V N -0.807 118.987 119.914 -0.201 0.000 3.007 25 V HA 0.995 5.051 4.120 -0.108 0.000 0.311 25 V C -0.024 176.002 176.094 -0.113 0.000 1.120 25 V CA -0.120 62.109 62.300 -0.118 0.000 0.980 25 V CB 1.519 33.328 31.823 -0.023 0.000 1.033 25 V HN 1.571 nan 8.190 nan 0.000 0.429 26 G N 1.399 109.996 108.800 -0.339 0.000 2.542 26 G HA2 0.723 4.618 3.960 -0.108 0.000 0.311 26 G HA3 0.723 4.618 3.960 -0.108 0.000 0.311 26 G C -2.105 172.576 174.900 -0.365 0.000 1.298 26 G CA -0.684 44.061 45.100 -0.593 0.000 0.973 26 G HN 0.698 nan 8.290 nan 0.000 0.487 27 Y N 0.213 120.560 120.300 0.079 0.000 2.462 27 Y HA 0.545 5.068 4.550 -0.045 0.000 0.346 27 Y C -0.114 176.023 175.900 0.395 0.000 0.976 27 Y CA -0.757 57.560 58.100 0.362 0.000 1.044 27 Y CB 2.933 41.574 38.460 0.302 0.000 1.230 27 Y HN 0.380 nan 8.280 nan 0.000 0.455 28 V N 4.292 124.505 119.914 0.499 0.000 2.417 28 V HA 0.298 4.353 4.120 -0.108 0.000 0.291 28 V C -0.258 176.037 176.094 0.335 0.000 1.024 28 V CA -0.774 61.686 62.300 0.267 0.000 0.861 28 V CB 1.027 32.873 31.823 0.040 0.000 0.985 28 V HN 0.986 nan 8.190 nan 0.000 0.436 29 D N 3.310 123.873 120.400 0.272 0.000 3.574 29 D HA -0.241 4.335 4.640 -0.108 0.000 0.153 29 D C 0.465 176.956 176.300 0.319 0.000 0.965 29 D CA 1.719 55.870 54.000 0.253 0.000 1.047 29 D CB -0.294 40.674 40.800 0.280 0.000 0.492 29 D HN 0.709 nan 8.370 nan 0.000 0.492 30 D N 0.693 121.317 120.400 0.373 0.000 2.395 30 D HA 0.141 4.717 4.640 -0.108 0.000 0.226 30 D C -0.265 176.490 176.300 0.759 0.000 1.146 30 D CA 0.424 54.703 54.000 0.465 0.000 0.830 30 D CB 0.167 41.105 40.800 0.229 0.000 0.958 30 D HN 0.049 nan 8.370 nan 0.000 0.501 31 T N 0.944 115.911 114.554 0.689 0.000 2.791 31 T HA 0.156 4.442 4.350 -0.108 0.000 0.288 31 T C 0.031 174.914 174.700 0.304 0.000 0.999 31 T CA -0.538 61.857 62.100 0.492 0.000 0.952 31 T CB 2.445 71.571 68.868 0.429 0.000 0.938 31 T HN -0.037 nan 8.240 nan 0.000 0.444 32 Q N 2.412 122.170 119.800 -0.071 0.000 2.352 32 Q HA 0.263 4.538 4.340 -0.108 0.000 0.260 32 Q C -0.141 175.777 176.000 -0.136 0.000 0.976 32 Q CA -0.010 55.459 55.803 -0.556 0.000 0.881 32 Q CB 0.357 28.684 28.738 -0.685 0.000 1.235 32 Q HN 0.824 nan 8.270 nan 0.000 0.419 33 F N 1.915 121.656 119.950 -0.348 0.000 2.819 33 F HA 0.296 4.753 4.527 -0.117 0.000 0.325 33 F C -0.507 175.148 175.800 -0.241 0.000 1.041 33 F CA -0.420 57.346 58.000 -0.390 0.000 1.184 33 F CB 0.309 38.958 39.000 -0.586 0.000 1.019 33 F HN 0.165 nan 8.300 nan 0.000 0.590 34 V N 0.693 120.208 119.914 -0.666 0.000 3.049 34 V HA 0.874 4.929 4.120 -0.108 0.000 0.309 34 V C -0.908 175.038 176.094 -0.247 0.000 1.148 34 V CA -1.203 60.885 62.300 -0.352 0.000 0.990 34 V CB 1.884 33.518 31.823 -0.315 0.000 1.039 34 V HN 0.567 nan 8.190 nan 0.000 0.430 35 R N 2.111 122.562 120.500 -0.083 0.000 2.740 35 R HA 0.856 5.132 4.340 -0.108 0.000 0.273 35 R C -2.013 174.348 176.300 0.102 0.000 0.998 35 R CA -0.632 55.441 56.100 -0.045 0.000 0.900 35 R CB 2.112 32.358 30.300 -0.091 0.000 1.223 35 R HN 0.818 nan 8.270 nan 0.000 0.466 36 F N 1.396 121.316 119.950 -0.050 0.000 2.556 36 F HA 0.484 4.944 4.527 -0.112 0.000 0.314 36 F C -1.525 174.269 175.800 -0.011 0.000 1.106 36 F CA -0.658 57.352 58.000 0.016 0.000 0.911 36 F CB 2.331 41.401 39.000 0.118 0.000 1.190 36 F HN 0.713 nan 8.300 nan 0.000 0.448 37 D N 2.645 122.690 120.400 -0.592 0.000 2.696 37 D HA 0.180 4.756 4.640 -0.108 0.000 0.251 37 D C 0.510 176.467 176.300 -0.571 0.000 1.188 37 D CA -0.081 53.689 54.000 -0.383 0.000 0.876 37 D CB 2.202 42.858 40.800 -0.241 0.000 1.334 37 D HN 0.559 nan 8.370 nan 0.000 0.540 38 S N 2.555 118.146 115.700 -0.182 0.000 2.419 38 S HA -0.155 4.251 4.470 -0.108 0.000 0.233 38 S C 0.930 175.488 174.600 -0.069 0.000 1.016 38 S CA 0.861 59.047 58.200 -0.024 0.000 0.974 38 S CB 0.096 63.455 63.200 0.264 0.000 0.786 38 S HN 0.388 nan 8.310 nan 0.000 0.492 39 D N 1.863 122.215 120.400 -0.080 0.000 2.349 39 D HA 0.445 5.021 4.640 -0.108 0.000 0.215 39 D C 0.783 177.029 176.300 -0.091 0.000 1.016 39 D CA 0.501 54.467 54.000 -0.057 0.000 0.870 39 D CB 0.172 40.953 40.800 -0.032 0.000 0.917 39 D HN 0.598 nan 8.370 nan 0.000 0.524 40 A N 0.192 122.918 122.820 -0.157 0.000 2.287 40 A HA 0.588 4.843 4.320 -0.108 0.000 0.273 40 A C 1.457 178.968 177.584 -0.122 0.000 1.091 40 A CA 0.227 52.175 52.037 -0.148 0.000 0.817 40 A CB 0.735 19.619 19.000 -0.193 0.000 1.069 40 A HN 0.109 nan 8.150 nan 0.000 0.492 41 A N 0.332 123.098 122.820 -0.090 0.000 1.968 41 A HA 0.018 4.273 4.320 -0.108 0.000 0.217 41 A C 2.318 179.870 177.584 -0.052 0.000 1.169 41 A CA 2.006 54.007 52.037 -0.060 0.000 0.638 41 A CB -0.932 18.039 19.000 -0.048 0.000 0.812 41 A HN 1.539 nan 8.150 nan 0.000 0.446 42 S N -1.767 113.892 115.700 -0.068 0.000 2.406 42 S HA -0.125 4.281 4.470 -0.108 0.000 0.228 42 S C 0.864 175.468 174.600 0.007 0.000 1.020 42 S CA 1.027 59.205 58.200 -0.036 0.000 0.965 42 S CB -0.238 62.934 63.200 -0.047 0.000 0.798 42 S HN 0.513 nan 8.310 nan 0.000 0.488 43 Q N 0.443 120.233 119.800 -0.017 0.000 2.475 43 Q HA -0.123 4.153 4.340 -0.108 0.000 0.280 43 Q C -0.765 175.451 176.000 0.360 0.000 1.234 43 Q CA 0.913 56.800 55.803 0.139 0.000 0.873 43 Q CB -1.372 27.457 28.738 0.152 0.000 1.256 43 Q HN 0.661 nan 8.270 nan 0.000 0.475 44 R N -0.290 120.382 120.500 0.287 0.000 2.807 44 R HA 0.542 4.818 4.340 -0.108 0.000 0.276 44 R C 0.267 176.836 176.300 0.447 0.000 0.979 44 R CA -1.316 54.973 56.100 0.315 0.000 0.928 44 R CB 0.951 31.334 30.300 0.138 0.000 1.191 44 R HN 0.163 nan 8.270 nan 0.000 0.471 45 M N 1.733 121.592 119.600 0.432 0.000 2.248 45 M HA 0.054 4.469 4.480 -0.108 0.000 0.345 45 M C -0.495 175.981 176.300 0.294 0.000 1.243 45 M CA 1.226 56.773 55.300 0.412 0.000 1.090 45 M CB 0.338 33.147 32.600 0.349 0.000 1.683 45 M HN 0.367 nan 8.290 nan 0.000 0.450 46 E N 6.437 126.729 120.200 0.153 0.000 2.238 46 E HA 0.501 4.786 4.350 -0.108 0.000 0.267 46 E C -2.547 173.988 176.600 -0.108 0.000 0.887 46 E CA -2.142 54.181 56.400 -0.130 0.000 0.769 46 E CB 1.388 31.012 29.700 -0.127 0.000 1.187 46 E HN 0.479 nan 8.360 nan 0.000 0.416 47 P HA 0.119 nan 4.420 nan 0.000 0.275 47 P C -0.259 176.954 177.300 -0.146 0.000 1.227 47 P CA -0.259 62.773 63.100 -0.113 0.000 0.781 47 P CB 1.010 32.573 31.700 -0.227 0.000 0.906 48 R N 0.731 121.140 120.500 -0.152 0.000 2.549 48 R HA 0.470 4.746 4.340 -0.108 0.000 0.361 48 R C 0.155 176.328 176.300 -0.212 0.000 0.969 48 R CA -0.240 55.754 56.100 -0.177 0.000 1.158 48 R CB 0.858 31.050 30.300 -0.180 0.000 1.456 48 R HN 0.540 nan 8.270 nan 0.000 0.540 49 A N 1.214 123.840 122.820 -0.324 0.000 2.454 49 A HA 0.649 4.904 4.320 -0.108 0.000 0.302 49 A C -2.203 175.094 177.584 -0.480 0.000 1.079 49 A CA -1.323 50.432 52.037 -0.470 0.000 0.731 49 A CB 1.910 20.370 19.000 -0.900 0.000 1.299 49 A HN -0.191 nan 8.150 nan 0.000 0.413 50 P HA -0.064 nan 4.420 nan 0.000 0.222 50 P C 1.230 178.482 177.300 -0.080 0.000 1.153 50 P CA 0.991 64.008 63.100 -0.138 0.000 0.798 50 P CB -0.068 31.621 31.700 -0.018 0.000 0.796 51 W N -0.997 120.317 121.300 0.022 0.000 2.595 51 W HA 0.149 4.738 4.660 -0.118 0.000 0.257 51 W C 1.106 177.646 176.519 0.035 0.000 1.267 51 W CA -0.071 57.285 57.345 0.018 0.000 1.300 51 W CB -1.263 28.190 29.460 -0.011 0.000 1.120 51 W HN -0.097 nan 8.180 nan 0.000 0.618 52 I N 1.420 121.847 120.570 -0.240 0.000 3.603 52 I HA -0.018 4.087 4.170 -0.108 0.000 0.297 52 I C 2.105 178.350 176.117 0.215 0.000 1.269 52 I CA 0.834 62.101 61.300 -0.055 0.000 1.361 52 I CB -0.201 37.650 38.000 -0.248 0.000 1.063 52 I HN -0.158 nan 8.210 nan 0.000 0.448 53 E N -0.192 120.086 120.200 0.130 0.000 2.268 53 E HA -0.223 4.062 4.350 -0.108 0.000 0.195 53 E C 1.261 177.997 176.600 0.228 0.000 0.995 53 E CA 0.568 57.069 56.400 0.167 0.000 0.836 53 E CB 0.065 29.776 29.700 0.018 0.000 0.763 53 E HN 0.379 nan 8.360 nan 0.000 0.491 54 Q N 0.122 120.037 119.800 0.193 0.000 2.320 54 Q HA 0.006 4.281 4.340 -0.108 0.000 0.201 54 Q C 1.146 177.256 176.000 0.183 0.000 0.910 54 Q CA 0.154 56.063 55.803 0.176 0.000 0.946 54 Q CB 0.391 29.205 28.738 0.127 0.000 1.062 54 Q HN 0.121 nan 8.270 nan 0.000 0.503 55 E N -0.105 120.210 120.200 0.192 0.000 2.110 55 E HA -0.021 4.264 4.350 -0.108 0.000 0.193 55 E C 0.607 177.302 176.600 0.158 0.000 0.988 55 E CA 1.228 57.648 56.400 0.033 0.000 0.804 55 E CB -0.076 29.325 29.700 -0.499 0.000 0.745 55 E HN 0.366 nan 8.360 nan 0.000 0.458 56 G N 0.279 109.291 108.800 0.352 0.000 2.629 56 G HA2 -0.142 3.753 3.960 -0.108 0.000 0.686 56 G HA3 -0.142 3.753 3.960 -0.108 0.000 0.686 56 G C -2.115 173.020 174.900 0.390 0.000 1.232 56 G CA -0.228 45.066 45.100 0.322 0.000 0.803 56 G HN -0.078 nan 8.290 nan 0.000 0.638 57 P HA -0.041 nan 4.420 nan 0.000 0.221 57 P C 1.304 178.747 177.300 0.239 0.000 1.150 57 P CA 1.574 64.865 63.100 0.318 0.000 0.800 57 P CB 0.259 32.084 31.700 0.208 0.000 0.787 58 E N -0.160 120.151 120.200 0.184 0.000 2.085 58 E HA -0.225 4.060 4.350 -0.108 0.000 0.194 58 E C 2.102 178.764 176.600 0.104 0.000 0.994 58 E CA 1.194 57.675 56.400 0.134 0.000 0.801 58 E CB -1.274 28.503 29.700 0.128 0.000 0.743 58 E HN 0.207 nan 8.360 nan 0.000 0.453 59 Y N -0.864 119.418 120.300 -0.030 0.000 2.114 59 Y HA -0.219 4.264 4.550 -0.111 0.000 0.284 59 Y C 1.821 177.545 175.900 -0.294 0.000 1.143 59 Y CA 2.338 60.312 58.100 -0.211 0.000 1.135 59 Y CB -0.532 37.724 38.460 -0.341 0.000 0.980 59 Y HN 0.123 nan 8.280 nan 0.000 0.499 60 W N 0.589 122.024 121.300 0.225 0.000 2.388 60 W HA -0.145 4.447 4.660 -0.113 0.000 0.294 60 W C 2.135 178.660 176.519 0.009 0.000 1.212 60 W CA 1.051 58.463 57.345 0.112 0.000 1.271 60 W CB -0.405 29.148 29.460 0.155 0.000 1.126 60 W HN 0.055 nan 8.180 nan 0.000 0.535 61 D N -0.589 119.927 120.400 0.195 0.000 2.117 61 D HA -0.110 4.466 4.640 -0.108 0.000 0.198 61 D C 2.405 178.706 176.300 0.002 0.000 0.982 61 D CA 1.821 55.883 54.000 0.102 0.000 0.828 61 D CB -1.062 39.791 40.800 0.088 0.000 0.967 61 D HN 0.200 nan 8.370 nan 0.000 0.464 62 G N 0.730 109.489 108.800 -0.068 0.000 2.394 62 G HA2 -0.189 3.706 3.960 -0.108 0.000 0.215 62 G HA3 -0.189 3.706 3.960 -0.108 0.000 0.215 62 G C 1.506 176.279 174.900 -0.211 0.000 1.165 62 G CA 0.293 45.313 45.100 -0.133 0.000 0.784 62 G HN 0.106 nan 8.290 nan 0.000 0.535 63 E N 0.700 120.702 120.200 -0.330 0.000 2.110 63 E HA -0.082 4.203 4.350 -0.108 0.000 0.193 63 E C 2.710 179.202 176.600 -0.180 0.000 0.988 63 E CA 1.208 57.404 56.400 -0.340 0.000 0.804 63 E CB -0.726 28.646 29.700 -0.547 0.000 0.745 63 E HN 0.319 nan 8.360 nan 0.000 0.458 64 T N 1.148 115.661 114.554 -0.068 0.000 2.737 64 T HA -0.150 4.135 4.350 -0.108 0.000 0.265 64 T C 1.938 176.558 174.700 -0.134 0.000 1.038 64 T CA 1.418 63.489 62.100 -0.048 0.000 1.144 64 T CB -0.085 68.829 68.868 0.076 0.000 0.866 64 T HN 0.177 nan 8.240 nan 0.000 0.434 65 R N 1.225 121.667 120.500 -0.098 0.000 2.083 65 R HA -0.119 4.156 4.340 -0.108 0.000 0.237 65 R C 2.200 178.421 176.300 -0.133 0.000 1.137 65 R CA 1.630 57.670 56.100 -0.100 0.000 0.951 65 R CB -0.081 30.176 30.300 -0.072 0.000 0.851 65 R HN 0.297 nan 8.270 nan 0.000 0.434 66 K N -0.180 120.134 120.400 -0.144 0.000 2.057 66 K HA -0.073 4.182 4.320 -0.108 0.000 0.206 66 K C 1.992 178.525 176.600 -0.111 0.000 1.050 66 K CA 1.211 57.431 56.287 -0.110 0.000 0.935 66 K CB -0.217 32.209 32.500 -0.123 0.000 0.715 66 K HN 0.027 nan 8.250 nan 0.000 0.439 67 V N 1.707 121.457 119.914 -0.274 0.000 2.427 67 V HA -0.249 3.806 4.120 -0.108 0.000 0.248 67 V C 1.723 177.534 176.094 -0.472 0.000 1.051 67 V CA 1.746 63.827 62.300 -0.366 0.000 1.048 67 V CB -0.170 31.433 31.823 -0.368 0.000 0.666 67 V HN 0.249 nan 8.190 nan 0.000 0.456 68 K N 0.002 120.095 120.400 -0.511 0.000 2.097 68 K HA -0.082 4.173 4.320 -0.108 0.000 0.206 68 K C 2.211 178.626 176.600 -0.308 0.000 1.049 68 K CA 1.407 57.431 56.287 -0.438 0.000 0.933 68 K CB -0.386 31.956 32.500 -0.264 0.000 0.717 68 K HN 0.544 nan 8.250 nan 0.000 0.442 69 A N 0.824 123.522 122.820 -0.203 0.000 1.930 69 A HA -0.169 4.086 4.320 -0.108 0.000 0.217 69 A C 1.625 179.094 177.584 -0.192 0.000 1.175 69 A CA 1.422 53.364 52.037 -0.158 0.000 0.627 69 A CB -0.636 18.296 19.000 -0.112 0.000 0.815 69 A HN 0.259 nan 8.150 nan 0.000 0.443 70 H N 0.539 119.394 119.070 -0.359 0.000 2.387 70 H HA -0.104 4.388 4.556 -0.107 0.000 0.299 70 H C 2.712 177.633 175.328 -0.678 0.000 1.090 70 H CA 1.927 57.714 56.048 -0.435 0.000 1.332 70 H CB -0.191 29.299 29.762 -0.452 0.000 1.386 70 H HN 0.662 nan 8.280 nan 0.000 0.516 71 S N 0.123 115.268 115.700 -0.925 0.000 2.382 71 S HA -0.177 4.229 4.470 -0.108 0.000 0.228 71 S C 1.896 176.217 174.600 -0.466 0.000 1.027 71 S CA 0.933 58.356 58.200 -1.295 0.000 0.991 71 S CB -0.017 62.420 63.200 -1.273 0.000 0.823 71 S HN 0.341 nan 8.310 nan 0.000 0.469 72 Q N 1.316 120.937 119.800 -0.299 0.000 2.123 72 Q HA -0.047 4.228 4.340 -0.108 0.000 0.199 72 Q C 2.683 178.636 176.000 -0.078 0.000 0.966 72 Q CA 1.925 57.641 55.803 -0.144 0.000 0.845 72 Q CB -1.210 27.457 28.738 -0.118 0.000 0.907 72 Q HN 0.936 nan 8.270 nan 0.000 0.439 73 T N -2.228 112.279 114.554 -0.078 0.000 2.821 73 T HA -0.138 4.147 4.350 -0.108 0.000 0.267 73 T C 1.679 176.455 174.700 0.126 0.000 1.046 73 T CA 1.194 63.299 62.100 0.008 0.000 1.139 73 T CB -0.436 68.428 68.868 -0.006 0.000 0.871 73 T HN 0.391 nan 8.240 nan 0.000 0.454 74 H N 0.582 119.638 119.070 -0.023 0.000 2.389 74 H HA 0.067 4.557 4.556 -0.110 0.000 0.299 74 H C 2.760 178.119 175.328 0.051 0.000 1.081 74 H CA 1.257 57.351 56.048 0.077 0.000 1.345 74 H CB 0.057 29.924 29.762 0.174 0.000 1.393 74 H HN 0.337 nan 8.280 nan 0.000 0.520 75 R N 0.948 121.526 120.500 0.131 0.000 2.083 75 R HA -0.129 4.147 4.340 -0.108 0.000 0.237 75 R C 2.249 178.566 176.300 0.028 0.000 1.137 75 R CA 1.546 57.689 56.100 0.072 0.000 0.951 75 R CB -0.320 29.998 30.300 0.030 0.000 0.851 75 R HN 0.038 nan 8.270 nan 0.000 0.434 76 V N 1.790 121.707 119.914 0.004 0.000 2.332 76 V HA -0.263 3.792 4.120 -0.108 0.000 0.248 76 V C 1.735 177.786 176.094 -0.072 0.000 1.055 76 V CA 2.171 64.451 62.300 -0.033 0.000 1.038 76 V CB -0.589 31.213 31.823 -0.035 0.000 0.651 76 V HN 0.413 nan 8.190 nan 0.000 0.450 77 D N 0.139 120.504 120.400 -0.058 0.000 2.123 77 D HA -0.167 4.409 4.640 -0.108 0.000 0.196 77 D C 2.118 178.302 176.300 -0.193 0.000 0.992 77 D CA 1.274 55.190 54.000 -0.141 0.000 0.833 77 D CB -0.327 40.402 40.800 -0.118 0.000 0.954 77 D HN 0.357 nan 8.370 nan 0.000 0.455 78 L N 0.446 121.621 121.223 -0.079 0.000 2.046 78 L HA -0.094 4.182 4.340 -0.108 0.000 0.208 78 L C 2.586 179.396 176.870 -0.099 0.000 1.077 78 L CA 1.520 56.336 54.840 -0.040 0.000 0.747 78 L CB -0.630 41.476 42.059 0.079 0.000 0.896 78 L HN 0.096 nan 8.230 nan 0.000 0.432 79 G N -1.153 107.591 108.800 -0.095 0.000 2.402 79 G HA2 -0.212 3.683 3.960 -0.108 0.000 0.216 79 G HA3 -0.212 3.683 3.960 -0.108 0.000 0.216 79 G C 1.567 176.336 174.900 -0.218 0.000 1.162 79 G CA 1.169 46.202 45.100 -0.112 0.000 0.777 79 G HN 0.287 nan 8.290 nan 0.000 0.539 80 T N 1.567 115.937 114.554 -0.306 0.000 2.684 80 T HA -0.083 4.202 4.350 -0.108 0.000 0.267 80 T C 2.436 176.642 174.700 -0.823 0.000 1.036 80 T CA 1.118 62.889 62.100 -0.547 0.000 1.148 80 T CB -0.272 68.272 68.868 -0.540 0.000 0.863 80 T HN 0.144 nan 8.240 nan 0.000 0.436 81 L N 0.365 121.179 121.223 -0.683 0.000 2.083 81 L HA -0.054 4.221 4.340 -0.108 0.000 0.209 81 L C 2.865 179.548 176.870 -0.312 0.000 1.083 81 L CA 1.244 55.698 54.840 -0.642 0.000 0.752 81 L CB -0.476 40.928 42.059 -1.091 0.000 0.899 81 L HN 0.141 nan 8.230 nan 0.000 0.433 82 R N 0.163 120.516 120.500 -0.245 0.000 2.091 82 R HA -0.165 4.110 4.340 -0.108 0.000 0.238 82 R C 2.260 178.527 176.300 -0.055 0.000 1.136 82 R CA 1.547 57.587 56.100 -0.101 0.000 0.959 82 R CB -0.515 29.743 30.300 -0.071 0.000 0.856 82 R HN 0.429 nan 8.270 nan 0.000 0.437 83 G N -0.280 108.439 108.800 -0.135 0.000 2.421 83 G HA2 -0.267 3.629 3.960 -0.108 0.000 0.216 83 G HA3 -0.267 3.629 3.960 -0.108 0.000 0.216 83 G C 0.979 175.880 174.900 0.001 0.000 1.171 83 G CA 0.660 45.705 45.100 -0.090 0.000 0.775 83 G HN 0.294 nan 8.290 nan 0.000 0.543 84 Y N -0.251 119.959 120.300 -0.150 0.000 2.224 84 Y HA -0.002 4.483 4.550 -0.109 0.000 0.289 84 Y C 2.081 177.776 175.900 -0.342 0.000 1.146 84 Y CA 0.090 58.024 58.100 -0.277 0.000 1.182 84 Y CB -0.748 37.466 38.460 -0.410 0.000 0.983 84 Y HN 0.320 nan 8.280 nan 0.000 0.524 85 Y N -0.360 119.996 120.300 0.094 0.000 2.468 85 Y HA 0.142 4.628 4.550 -0.107 0.000 0.268 85 Y C 0.837 176.765 175.900 0.047 0.000 1.177 85 Y CA -0.349 57.797 58.100 0.076 0.000 1.265 85 Y CB -0.417 38.108 38.460 0.110 0.000 1.103 85 Y HN 0.047 nan 8.280 nan 0.000 0.522 86 N N 1.738 120.515 118.700 0.128 0.000 2.705 86 N HA -0.239 4.437 4.740 -0.108 0.000 0.255 86 N C -0.893 174.673 175.510 0.093 0.000 1.008 86 N CA 0.582 53.682 53.050 0.084 0.000 0.742 86 N CB -0.798 37.727 38.487 0.064 0.000 0.906 86 N HN 0.501 nan 8.380 nan 0.000 0.541 87 Q N -0.376 119.478 119.800 0.090 0.000 2.215 87 Q HA 0.498 4.773 4.340 -0.108 0.000 0.256 87 Q C 0.496 176.547 176.000 0.085 0.000 0.972 87 Q CA -0.549 55.309 55.803 0.092 0.000 0.889 87 Q CB 1.205 29.972 28.738 0.050 0.000 1.281 87 Q HN 0.503 nan 8.270 nan 0.000 0.456 88 S N -0.265 115.499 115.700 0.106 0.000 2.608 88 S HA 0.038 4.443 4.470 -0.108 0.000 0.261 88 S C 0.660 175.323 174.600 0.105 0.000 1.314 88 S CA -0.417 57.836 58.200 0.088 0.000 0.992 88 S CB 1.064 64.308 63.200 0.073 0.000 0.935 88 S HN 0.796 nan 8.310 nan 0.000 0.564 89 E N 0.232 120.476 120.200 0.074 0.000 2.427 89 E HA 0.080 4.365 4.350 -0.108 0.000 0.196 89 E C 1.853 178.497 176.600 0.074 0.000 1.028 89 E CA 0.570 57.013 56.400 0.071 0.000 0.864 89 E CB -0.341 29.386 29.700 0.045 0.000 0.813 89 E HN 0.796 nan 8.360 nan 0.000 0.514 90 A N 0.535 123.395 122.820 0.066 0.000 1.975 90 A HA 0.156 4.411 4.320 -0.108 0.000 0.215 90 A C 1.402 179.002 177.584 0.026 0.000 1.170 90 A CA 0.784 52.846 52.037 0.042 0.000 0.656 90 A CB -0.192 18.826 19.000 0.030 0.000 0.821 90 A HN 0.247 nan 8.150 nan 0.000 0.449 91 G N -0.404 108.418 108.800 0.038 0.000 2.476 91 G HA2 0.413 4.308 3.960 -0.108 0.000 0.269 91 G HA3 0.413 4.308 3.960 -0.108 0.000 0.269 91 G C -0.045 174.754 174.900 -0.169 0.000 1.195 91 G CA 0.346 45.394 45.100 -0.086 0.000 0.843 91 G HN 0.260 nan 8.290 nan 0.000 0.545 92 S N 0.553 116.095 115.700 -0.263 0.000 2.545 92 S HA 0.425 4.830 4.470 -0.108 0.000 0.275 92 S C -0.263 174.050 174.600 -0.478 0.000 1.299 92 S CA -0.625 57.445 58.200 -0.217 0.000 1.048 92 S CB 0.091 63.218 63.200 -0.122 0.000 0.938 92 S HN 0.586 nan 8.310 nan 0.000 0.496 93 H N 1.811 120.885 119.070 0.006 0.000 2.907 93 H HA 0.491 4.982 4.556 -0.109 0.000 0.361 93 H C -0.747 174.585 175.328 0.006 0.000 1.194 93 H CA -0.628 55.392 56.048 -0.046 0.000 1.152 93 H CB 1.913 31.687 29.762 0.019 0.000 1.867 93 H HN 0.528 nan 8.280 nan 0.000 0.561 94 T N 1.472 116.071 114.554 0.076 0.000 2.879 94 T HA 0.263 4.548 4.350 -0.108 0.000 0.290 94 T C -0.637 174.178 174.700 0.191 0.000 0.993 94 T CA -0.554 61.610 62.100 0.107 0.000 0.975 94 T CB 1.915 70.803 68.868 0.034 0.000 0.981 94 T HN 0.253 nan 8.240 nan 0.000 0.439 95 V N 3.886 123.950 119.914 0.250 0.000 2.483 95 V HA 0.587 4.642 4.120 -0.108 0.000 0.295 95 V C -1.051 175.183 176.094 0.233 0.000 1.035 95 V CA -0.351 62.094 62.300 0.241 0.000 0.896 95 V CB 1.703 33.598 31.823 0.120 0.000 0.986 95 V HN 0.908 nan 8.190 nan 0.000 0.447 96 Q N 5.279 125.213 119.800 0.224 0.000 2.365 96 Q HA 0.623 4.898 4.340 -0.108 0.000 0.269 96 Q C -0.969 175.128 176.000 0.162 0.000 1.061 96 Q CA -0.646 55.299 55.803 0.238 0.000 0.816 96 Q CB 2.868 31.724 28.738 0.197 0.000 1.325 96 Q HN 0.742 nan 8.270 nan 0.000 0.446 97 R N 2.338 122.963 120.500 0.209 0.000 2.686 97 R HA 0.609 4.885 4.340 -0.108 0.000 0.283 97 R C -1.607 174.829 176.300 0.227 0.000 0.978 97 R CA -0.588 55.492 56.100 -0.032 0.000 0.897 97 R CB 1.630 31.804 30.300 -0.210 0.000 1.192 97 R HN 0.593 nan 8.270 nan 0.000 0.457 98 M N 4.989 124.666 119.600 0.130 0.000 2.393 98 M HA 0.363 4.779 4.480 -0.108 0.000 0.299 98 M C -2.037 174.399 176.300 0.226 0.000 1.103 98 M CA -0.663 54.682 55.300 0.075 0.000 0.910 98 M CB 1.865 34.482 32.600 0.027 0.000 1.659 98 M HN 0.737 nan 8.290 nan 0.000 0.445 99 Y N 1.436 121.879 120.300 0.239 0.000 2.615 99 Y HA 0.952 5.444 4.550 -0.097 0.000 0.341 99 Y C -0.414 175.713 175.900 0.379 0.000 1.089 99 Y CA -0.415 57.915 58.100 0.385 0.000 1.049 99 Y CB 1.152 39.940 38.460 0.547 0.000 1.296 99 Y HN 0.974 nan 8.280 nan 0.000 0.470 100 G N -0.691 108.557 108.800 0.747 0.000 2.345 100 G HA2 0.455 4.351 3.960 -0.108 0.000 0.285 100 G HA3 0.455 4.351 3.960 -0.108 0.000 0.285 100 G C -1.673 173.546 174.900 0.531 0.000 1.297 100 G CA -0.441 45.013 45.100 0.589 0.000 0.875 100 G HN 1.685 nan 8.290 nan 0.000 0.506 101 c N -0.997 117.842 118.600 0.399 0.000 3.086 101 c HA 0.872 5.377 4.570 -0.108 0.000 0.311 101 c C -1.401 172.830 174.090 0.235 0.000 1.260 101 c CA -1.267 55.260 56.329 0.330 0.000 1.426 101 c CB 1.653 44.342 42.510 0.299 0.000 1.826 101 c HN 0.758 nan 8.230 nan 0.000 0.474 102 D N 1.205 121.677 120.400 0.121 0.000 2.248 102 D HA 0.645 5.220 4.640 -0.108 0.000 0.246 102 D C -0.134 176.127 176.300 -0.065 0.000 1.027 102 D CA -0.085 53.941 54.000 0.043 0.000 0.853 102 D CB 2.164 42.983 40.800 0.033 0.000 1.243 102 D HN 0.885 nan 8.370 nan 0.000 0.462 103 V N -1.161 118.742 119.914 -0.019 0.000 2.715 103 V HA 0.942 4.998 4.120 -0.108 0.000 0.310 103 V C 0.654 176.756 176.094 0.014 0.000 1.054 103 V CA -0.711 61.584 62.300 -0.008 0.000 0.928 103 V CB 1.481 33.316 31.823 0.020 0.000 1.007 103 V HN 0.494 nan 8.190 nan 0.000 0.437 104 G N 1.542 110.366 108.800 0.040 0.000 2.494 104 G HA2 0.383 4.278 3.960 -0.108 0.000 0.270 104 G HA3 0.383 4.278 3.960 -0.108 0.000 0.270 104 G C 0.965 175.951 174.900 0.143 0.000 1.423 104 G CA 0.081 45.211 45.100 0.049 0.000 1.055 104 G HN 1.507 nan 8.290 nan 0.000 0.536 105 S N -0.872 114.896 115.700 0.113 0.000 2.561 105 S HA -0.070 4.336 4.470 -0.108 0.000 0.225 105 S C 1.246 175.954 174.600 0.179 0.000 0.977 105 S CA 1.319 59.612 58.200 0.155 0.000 0.926 105 S CB -0.033 63.206 63.200 0.064 0.000 0.769 105 S HN 0.608 nan 8.310 nan 0.000 0.533 106 D N -1.150 119.344 120.400 0.156 0.000 2.339 106 D HA -0.024 4.551 4.640 -0.108 0.000 0.217 106 D C -0.005 176.436 176.300 0.236 0.000 1.050 106 D CA -0.320 53.746 54.000 0.109 0.000 0.856 106 D CB -0.765 40.074 40.800 0.066 0.000 0.922 106 D HN 0.376 nan 8.370 nan 0.000 0.518 107 W N 0.908 122.232 121.300 0.040 0.000 2.869 107 W HA -0.247 4.352 4.660 -0.102 0.000 0.285 107 W C -0.191 176.355 176.519 0.046 0.000 1.098 107 W CA -0.454 56.922 57.345 0.051 0.000 0.571 107 W CB -2.415 27.064 29.460 0.032 0.000 2.131 107 W HN 0.080 nan 8.180 nan 0.000 1.367 108 R N 0.291 120.927 120.500 0.226 0.000 2.500 108 R HA 0.395 4.671 4.340 -0.108 0.000 0.275 108 R C 0.424 176.817 176.300 0.155 0.000 1.051 108 R CA -1.042 55.163 56.100 0.174 0.000 1.088 108 R CB 0.377 30.757 30.300 0.134 0.000 1.063 108 R HN -0.092 nan 8.270 nan 0.000 0.511 109 F N 2.515 122.490 119.950 0.042 0.000 2.604 109 F HA -0.166 4.296 4.527 -0.107 0.000 0.393 109 F C 0.648 176.461 175.800 0.021 0.000 1.043 109 F CA 0.319 58.332 58.000 0.022 0.000 1.227 109 F CB 0.461 39.463 39.000 0.003 0.000 1.016 109 F HN 0.411 nan 8.300 nan 0.000 0.556 110 L N 5.071 125.802 121.223 -0.819 0.000 2.515 110 L HA 0.422 4.698 4.340 -0.108 0.000 0.202 110 L C -0.074 176.236 176.870 -0.934 0.000 1.056 110 L CA 0.725 55.182 54.840 -0.640 0.000 0.847 110 L CB -0.118 41.770 42.059 -0.285 0.000 1.131 110 L HN 0.751 nan 8.230 nan 0.000 0.484 111 R N -1.235 118.600 120.500 -1.108 0.000 2.629 111 R HA 0.598 4.873 4.340 -0.108 0.000 0.266 111 R C -1.041 174.974 176.300 -0.475 0.000 1.051 111 R CA -0.015 55.664 56.100 -0.702 0.000 0.895 111 R CB 1.459 31.521 30.300 -0.397 0.000 1.246 111 R HN 0.155 nan 8.270 nan 0.000 0.459 112 G N 1.304 109.969 108.800 -0.225 0.000 2.658 112 G HA2 0.681 4.576 3.960 -0.108 0.000 0.292 112 G HA3 0.681 4.576 3.960 -0.108 0.000 0.292 112 G C -1.871 172.810 174.900 -0.364 0.000 1.320 112 G CA -0.462 44.617 45.100 -0.035 0.000 0.933 112 G HN 0.335 nan 8.290 nan 0.000 0.476 113 Y N -0.656 119.814 120.300 0.284 0.000 2.534 113 Y HA 0.614 5.109 4.550 -0.092 0.000 0.345 113 Y C -0.384 175.777 175.900 0.434 0.000 1.031 113 Y CA -0.956 57.319 58.100 0.291 0.000 1.022 113 Y CB 2.768 41.370 38.460 0.238 0.000 1.292 113 Y HN 0.672 nan 8.280 nan 0.000 0.459 114 H N 3.196 122.552 119.070 0.476 0.000 3.240 114 H HA 0.319 4.812 4.556 -0.105 0.000 0.329 114 H C -1.928 173.752 175.328 0.586 0.000 1.024 114 H CA -0.502 55.861 56.048 0.525 0.000 1.487 114 H CB 1.571 31.604 29.762 0.451 0.000 1.909 114 H HN 0.943 nan 8.280 nan 0.000 0.465 115 Q N 3.974 123.931 119.800 0.260 0.000 2.435 115 Q HA 0.379 4.654 4.340 -0.108 0.000 0.282 115 Q C -1.975 174.208 176.000 0.305 0.000 1.020 115 Q CA -1.069 54.971 55.803 0.395 0.000 0.820 115 Q CB 2.553 31.516 28.738 0.375 0.000 1.436 115 Q HN 0.352 nan 8.270 nan 0.000 0.395 116 Y N -0.324 120.154 120.300 0.296 0.000 2.536 116 Y HA 0.825 5.314 4.550 -0.101 0.000 0.347 116 Y C -0.583 175.500 175.900 0.304 0.000 1.000 116 Y CA -0.541 57.734 58.100 0.292 0.000 1.051 116 Y CB 2.818 41.478 38.460 0.334 0.000 1.259 116 Y HN 0.911 nan 8.280 nan 0.000 0.468 117 A N 1.565 124.638 122.820 0.423 0.000 2.435 117 A HA 0.697 4.952 4.320 -0.108 0.000 0.304 117 A C -2.461 175.322 177.584 0.331 0.000 1.064 117 A CA -0.662 51.585 52.037 0.350 0.000 0.727 117 A CB 1.202 20.344 19.000 0.235 0.000 1.284 117 A HN 0.611 nan 8.150 nan 0.000 0.415 118 Y N 1.266 121.638 120.300 0.119 0.000 2.350 118 Y HA 0.431 4.916 4.550 -0.108 0.000 0.338 118 Y C -0.145 175.751 175.900 -0.006 0.000 0.961 118 Y CA -0.989 57.104 58.100 -0.010 0.000 1.100 118 Y CB 1.153 39.514 38.460 -0.164 0.000 1.179 118 Y HN 0.891 nan 8.280 nan 0.000 0.454 119 D N 4.454 124.622 120.400 -0.388 0.000 2.751 119 D HA -0.194 4.381 4.640 -0.108 0.000 0.233 119 D C 1.153 177.377 176.300 -0.128 0.000 1.149 119 D CA 1.952 55.750 54.000 -0.338 0.000 0.682 119 D CB -1.146 39.338 40.800 -0.526 0.000 1.068 119 D HN 1.260 nan 8.370 nan 0.000 0.429 120 G N -0.165 108.616 108.800 -0.031 0.000 2.176 120 G HA2 -0.343 3.553 3.960 -0.108 0.000 0.253 120 G HA3 -0.343 3.553 3.960 -0.108 0.000 0.253 120 G C 0.222 175.148 174.900 0.042 0.000 0.979 120 G CA 0.832 45.938 45.100 0.010 0.000 0.641 120 G HN 0.753 nan 8.290 nan 0.000 0.530 121 K N 0.652 121.091 120.400 0.066 0.000 2.316 121 K HA 0.557 4.812 4.320 -0.108 0.000 0.251 121 K C -0.904 175.801 176.600 0.175 0.000 0.934 121 K CA -0.858 55.489 56.287 0.099 0.000 0.802 121 K CB 1.473 34.018 32.500 0.075 0.000 1.171 121 K HN -0.103 nan 8.250 nan 0.000 0.426 122 D N 2.624 123.127 120.400 0.170 0.000 2.583 122 D HA -0.096 4.479 4.640 -0.108 0.000 0.232 122 D C -0.097 176.367 176.300 0.273 0.000 1.128 122 D CA 0.602 54.730 54.000 0.215 0.000 0.859 122 D CB 0.298 41.197 40.800 0.164 0.000 1.169 122 D HN 0.589 nan 8.370 nan 0.000 0.481 123 Y N 2.791 123.203 120.300 0.187 0.000 2.624 123 Y HA 0.380 4.864 4.550 -0.109 0.000 0.260 123 Y C 0.209 176.169 175.900 0.100 0.000 1.090 123 Y CA 0.081 58.276 58.100 0.160 0.000 1.347 123 Y CB 0.572 39.146 38.460 0.189 0.000 1.349 123 Y HN 0.427 nan 8.280 nan 0.000 0.502 124 I N 0.773 121.425 120.570 0.136 0.000 2.802 124 I HA 0.677 4.782 4.170 -0.108 0.000 0.298 124 I C -1.798 174.560 176.117 0.402 0.000 1.176 124 I CA -1.040 60.304 61.300 0.074 0.000 1.025 124 I CB 2.056 39.906 38.000 -0.249 0.000 1.243 124 I HN 0.203 nan 8.210 nan 0.000 0.424 125 A N 6.196 129.298 122.820 0.470 0.000 2.449 125 A HA 0.657 4.913 4.320 -0.108 0.000 0.302 125 A C -1.672 176.278 177.584 0.610 0.000 1.048 125 A CA -0.543 51.823 52.037 0.549 0.000 0.708 125 A CB 1.614 20.833 19.000 0.365 0.000 1.274 125 A HN 0.624 nan 8.150 nan 0.000 0.410 126 L N 1.942 123.482 121.223 0.527 0.000 2.410 126 L HA 0.287 4.562 4.340 -0.108 0.000 0.273 126 L C 0.524 177.403 176.870 0.016 0.000 1.144 126 L CA 0.485 55.309 54.840 -0.026 0.000 0.863 126 L CB 0.013 42.013 42.059 -0.099 0.000 1.140 126 L HN 0.715 nan 8.230 nan 0.000 0.463 127 K N 3.354 123.698 120.400 -0.093 0.000 2.149 127 K HA 0.009 4.264 4.320 -0.108 0.000 0.245 127 K C 0.877 177.442 176.600 -0.057 0.000 1.024 127 K CA -0.067 56.200 56.287 -0.032 0.000 0.899 127 K CB 0.509 32.987 32.500 -0.036 0.000 1.038 127 K HN 0.690 nan 8.250 nan 0.000 0.496 128 E N 1.268 121.449 120.200 -0.032 0.000 2.160 128 E HA -0.234 4.052 4.350 -0.108 0.000 0.195 128 E C 0.997 177.575 176.600 -0.036 0.000 0.991 128 E CA 1.790 58.160 56.400 -0.051 0.000 0.810 128 E CB 0.065 29.746 29.700 -0.031 0.000 0.742 128 E HN 0.607 nan 8.360 nan 0.000 0.466 129 D N 0.311 120.688 120.400 -0.039 0.000 2.350 129 D HA -0.187 4.388 4.640 -0.108 0.000 0.216 129 D C 1.062 177.328 176.300 -0.056 0.000 0.968 129 D CA 0.548 54.528 54.000 -0.033 0.000 0.894 129 D CB -0.437 40.343 40.800 -0.033 0.000 0.909 129 D HN 0.420 nan 8.370 nan 0.000 0.520 130 L N -1.864 119.302 121.223 -0.096 0.000 4.001 130 L HA -0.295 3.980 4.340 -0.108 0.000 0.413 130 L C 1.063 177.819 176.870 -0.191 0.000 1.185 130 L CA 0.545 55.300 54.840 -0.142 0.000 0.963 130 L CB -1.777 40.236 42.059 -0.076 0.000 1.976 130 L HN 0.146 nan 8.230 nan 0.000 0.939 131 R N -1.027 119.349 120.500 -0.207 0.000 2.513 131 R HA 0.220 4.496 4.340 -0.108 0.000 0.245 131 R C 0.554 176.719 176.300 -0.225 0.000 0.908 131 R CA 0.777 56.778 56.100 -0.165 0.000 1.023 131 R CB 1.038 31.294 30.300 -0.074 0.000 1.338 131 R HN 0.502 nan 8.270 nan 0.000 0.575 132 S N -1.347 114.147 115.700 -0.344 0.000 2.651 132 S HA 0.584 4.990 4.470 -0.108 0.000 0.279 132 S C -1.516 172.820 174.600 -0.441 0.000 1.148 132 S CA -0.986 57.047 58.200 -0.277 0.000 0.837 132 S CB 1.403 64.565 63.200 -0.063 0.000 1.138 132 S HN 0.180 nan 8.310 nan 0.000 0.478 133 W N 0.261 121.622 121.300 0.102 0.000 2.736 133 W HA 0.596 5.189 4.660 -0.111 0.000 0.335 133 W C -0.616 175.939 176.519 0.059 0.000 1.059 133 W CA -0.578 56.834 57.345 0.112 0.000 1.226 133 W CB 2.201 31.731 29.460 0.117 0.000 1.416 133 W HN 0.588 nan 8.180 nan 0.000 0.505 134 T N 2.630 117.372 114.554 0.313 0.000 2.749 134 T HA 0.668 4.953 4.350 -0.108 0.000 0.287 134 T C -0.437 174.330 174.700 0.111 0.000 0.970 134 T CA -0.418 61.786 62.100 0.174 0.000 0.980 134 T CB 0.808 69.763 68.868 0.144 0.000 0.924 134 T HN 0.483 nan 8.240 nan 0.000 0.456 135 A N 1.934 124.754 122.820 0.001 0.000 2.335 135 A HA 0.782 5.037 4.320 -0.108 0.000 0.304 135 A C 0.901 178.422 177.584 -0.104 0.000 1.118 135 A CA -0.664 51.290 52.037 -0.139 0.000 0.757 135 A CB 1.009 19.845 19.000 -0.274 0.000 1.188 135 A HN 0.881 nan 8.150 nan 0.000 0.460 136 A N 1.919 124.693 122.820 -0.076 0.000 1.911 136 A HA 0.249 4.505 4.320 -0.108 0.000 0.212 136 A C 0.613 178.169 177.584 -0.045 0.000 1.189 136 A CA 0.750 52.768 52.037 -0.031 0.000 0.639 136 A CB -0.240 18.772 19.000 0.020 0.000 0.839 136 A HN 0.686 nan 8.150 nan 0.000 0.449 137 D N -0.975 119.393 120.400 -0.055 0.000 2.362 137 D HA 0.242 4.817 4.640 -0.108 0.000 0.242 137 D C 0.923 177.149 176.300 -0.124 0.000 1.132 137 D CA -0.105 53.884 54.000 -0.019 0.000 0.907 137 D CB 0.760 41.629 40.800 0.114 0.000 1.195 137 D HN 0.138 nan 8.370 nan 0.000 0.429 138 M N 2.175 121.713 119.600 -0.103 0.000 2.108 138 M HA -0.152 4.263 4.480 -0.108 0.000 0.261 138 M C 1.667 177.795 176.300 -0.287 0.000 1.066 138 M CA 1.711 56.911 55.300 -0.167 0.000 1.107 138 M CB -0.435 32.095 32.600 -0.118 0.000 1.356 138 M HN 0.488 nan 8.290 nan 0.000 0.406 139 A N -0.445 122.177 122.820 -0.330 0.000 1.972 139 A HA 0.041 4.296 4.320 -0.108 0.000 0.219 139 A C 2.276 179.548 177.584 -0.521 0.000 1.169 139 A CA 1.817 53.537 52.037 -0.528 0.000 0.635 139 A CB -1.325 17.150 19.000 -0.875 0.000 0.810 139 A HN 0.638 nan 8.150 nan 0.000 0.446 140 A N -1.100 121.439 122.820 -0.468 0.000 2.168 140 A HA -0.064 4.192 4.320 -0.108 0.000 0.215 140 A C 1.938 179.097 177.584 -0.708 0.000 1.152 140 A CA 1.225 52.774 52.037 -0.813 0.000 0.716 140 A CB -0.295 18.052 19.000 -1.088 0.000 0.794 140 A HN 0.501 nan 8.150 nan 0.000 0.465 141 Q N -0.424 119.022 119.800 -0.590 0.000 2.167 141 Q HA -0.100 4.175 4.340 -0.108 0.000 0.202 141 Q C 1.969 177.449 176.000 -0.866 0.000 0.970 141 Q CA 1.842 57.223 55.803 -0.704 0.000 0.855 141 Q CB -1.140 27.266 28.738 -0.553 0.000 0.911 141 Q HN 0.620 nan 8.270 nan 0.000 0.438 142 T N 1.056 115.203 114.554 -0.678 0.000 2.708 142 T HA -0.121 4.164 4.350 -0.108 0.000 0.266 142 T C 1.897 176.279 174.700 -0.530 0.000 1.037 142 T CA 1.913 63.675 62.100 -0.564 0.000 1.146 142 T CB -0.304 68.116 68.868 -0.747 0.000 0.865 142 T HN 0.347 nan 8.240 nan 0.000 0.435 143 T N 1.687 115.856 114.554 -0.642 0.000 2.684 143 T HA -0.117 4.168 4.350 -0.108 0.000 0.267 143 T C 1.972 176.066 174.700 -1.010 0.000 1.036 143 T CA 1.480 63.091 62.100 -0.814 0.000 1.148 143 T CB -0.230 68.123 68.868 -0.858 0.000 0.863 143 T HN 0.434 nan 8.240 nan 0.000 0.436 144 K N 0.313 120.199 120.400 -0.858 0.000 2.032 144 K HA -0.203 4.052 4.320 -0.108 0.000 0.209 144 K C 2.084 178.490 176.600 -0.323 0.000 1.048 144 K CA 1.772 57.669 56.287 -0.648 0.000 0.927 144 K CB -0.267 31.953 32.500 -0.467 0.000 0.712 144 K HN 0.598 nan 8.250 nan 0.000 0.441 145 H N -0.246 118.668 119.070 -0.260 0.000 2.387 145 H HA -0.048 4.444 4.556 -0.107 0.000 0.299 145 H C 2.094 177.350 175.328 -0.120 0.000 1.090 145 H CA 1.242 57.199 56.048 -0.150 0.000 1.332 145 H CB 0.180 29.854 29.762 -0.146 0.000 1.386 145 H HN 0.191 nan 8.280 nan 0.000 0.516 146 K N 0.086 120.457 120.400 -0.047 0.000 2.063 146 K HA -0.180 4.075 4.320 -0.108 0.000 0.208 146 K C 1.654 178.338 176.600 0.141 0.000 1.048 146 K CA 1.287 57.580 56.287 0.010 0.000 0.928 146 K CB 0.003 32.487 32.500 -0.027 0.000 0.713 146 K HN 0.332 nan 8.250 nan 0.000 0.442 147 W N 1.484 122.650 121.300 -0.223 0.000 2.436 147 W HA -0.012 4.581 4.660 -0.111 0.000 0.284 147 W C 1.715 178.182 176.519 -0.086 0.000 1.225 147 W CA 0.397 57.594 57.345 -0.246 0.000 1.271 147 W CB -0.576 28.513 29.460 -0.620 0.000 1.114 147 W HN 0.190 nan 8.180 nan 0.000 0.559 148 E N 0.079 120.378 120.200 0.165 0.000 2.051 148 E HA -0.150 4.136 4.350 -0.108 0.000 0.192 148 E C 2.337 178.861 176.600 -0.127 0.000 0.991 148 E CA 1.620 58.094 56.400 0.123 0.000 0.799 148 E CB -0.419 29.366 29.700 0.143 0.000 0.748 148 E HN 0.100 nan 8.360 nan 0.000 0.449 149 A N 0.981 123.742 122.820 -0.097 0.000 1.969 149 A HA -0.010 4.246 4.320 -0.108 0.000 0.218 149 A C 2.174 179.629 177.584 -0.214 0.000 1.169 149 A CA 1.472 53.408 52.037 -0.169 0.000 0.635 149 A CB -0.252 18.714 19.000 -0.057 0.000 0.810 149 A HN 0.261 nan 8.150 nan 0.000 0.445 150 A N -1.993 120.766 122.820 -0.101 0.000 2.275 150 A HA 0.270 4.525 4.320 -0.108 0.000 0.212 150 A C 0.542 178.153 177.584 0.045 0.000 1.201 150 A CA 0.256 52.285 52.037 -0.013 0.000 0.843 150 A CB -0.520 18.492 19.000 0.019 0.000 0.873 150 A HN 0.582 nan 8.150 nan 0.000 0.492 151 H N -1.467 117.652 119.070 0.082 0.000 2.692 151 H HA -0.137 4.354 4.556 -0.108 0.000 0.316 151 H C 1.149 176.511 175.328 0.056 0.000 1.176 151 H CA 0.628 56.725 56.048 0.082 0.000 1.142 151 H CB -2.014 27.773 29.762 0.041 0.000 1.475 151 H HN 0.295 nan 8.280 nan 0.000 0.423 152 V N -0.210 119.781 119.914 0.128 0.000 2.427 152 V HA -0.244 3.811 4.120 -0.108 0.000 0.248 152 V C 2.601 178.766 176.094 0.117 0.000 1.051 152 V CA 1.998 64.299 62.300 0.002 0.000 1.048 152 V CB -0.507 31.144 31.823 -0.287 0.000 0.666 152 V HN 0.709 nan 8.190 nan 0.000 0.456 153 A N 0.003 123.007 122.820 0.307 0.000 1.902 153 A HA -0.230 4.025 4.320 -0.108 0.000 0.217 153 A C 2.115 179.702 177.584 0.004 0.000 1.181 153 A CA 1.889 53.984 52.037 0.097 0.000 0.623 153 A CB -0.479 18.485 19.000 -0.060 0.000 0.818 153 A HN 0.537 nan 8.150 nan 0.000 0.443 154 E N 0.075 120.308 120.200 0.054 0.000 2.097 154 E HA -0.232 4.054 4.350 -0.108 0.000 0.196 154 E C 2.255 178.847 176.600 -0.015 0.000 1.000 154 E CA 1.820 58.229 56.400 0.016 0.000 0.804 154 E CB -0.271 29.452 29.700 0.038 0.000 0.740 154 E HN 0.754 nan 8.360 nan 0.000 0.454 155 Q N -0.156 119.634 119.800 -0.017 0.000 2.050 155 Q HA -0.109 4.166 4.340 -0.108 0.000 0.202 155 Q C 2.328 178.293 176.000 -0.059 0.000 0.980 155 Q CA 1.066 56.839 55.803 -0.050 0.000 0.840 155 Q CB -0.141 28.545 28.738 -0.087 0.000 0.898 155 Q HN 0.303 nan 8.270 nan 0.000 0.424 156 L N 0.105 121.273 121.223 -0.091 0.000 2.093 156 L HA -0.165 4.110 4.340 -0.108 0.000 0.208 156 L C 2.644 179.512 176.870 -0.004 0.000 1.085 156 L CA 0.999 55.791 54.840 -0.080 0.000 0.755 156 L CB -0.351 41.604 42.059 -0.174 0.000 0.904 156 L HN 0.169 nan 8.230 nan 0.000 0.435 157 R N 0.327 120.798 120.500 -0.049 0.000 2.091 157 R HA -0.201 4.074 4.340 -0.108 0.000 0.238 157 R C 2.362 178.603 176.300 -0.098 0.000 1.136 157 R CA 1.482 57.533 56.100 -0.081 0.000 0.959 157 R CB -0.266 29.977 30.300 -0.095 0.000 0.856 157 R HN 0.347 nan 8.270 nan 0.000 0.437 158 A N 0.116 122.903 122.820 -0.055 0.000 1.892 158 A HA -0.257 3.998 4.320 -0.108 0.000 0.218 158 A C 2.044 179.622 177.584 -0.010 0.000 1.188 158 A CA 1.641 53.652 52.037 -0.043 0.000 0.631 158 A CB -0.963 18.028 19.000 -0.015 0.000 0.822 158 A HN 0.663 nan 8.150 nan 0.000 0.447 159 Y N 0.299 120.553 120.300 -0.077 0.000 2.163 159 Y HA -0.082 4.401 4.550 -0.111 0.000 0.288 159 Y C 1.917 177.815 175.900 -0.002 0.000 1.136 159 Y CA 1.802 59.879 58.100 -0.038 0.000 1.147 159 Y CB -0.332 38.087 38.460 -0.070 0.000 0.987 159 Y HN 0.189 nan 8.280 nan 0.000 0.509 160 L N 0.092 121.257 121.223 -0.098 0.000 2.093 160 L HA -0.162 4.114 4.340 -0.108 0.000 0.208 160 L C 2.155 178.890 176.870 -0.224 0.000 1.085 160 L CA 1.707 56.476 54.840 -0.118 0.000 0.755 160 L CB -0.430 41.692 42.059 0.105 0.000 0.904 160 L HN 0.262 nan 8.230 nan 0.000 0.435 161 E N -0.697 119.244 120.200 -0.433 0.000 2.385 161 E HA -0.004 4.281 4.350 -0.108 0.000 0.194 161 E C 1.601 178.024 176.600 -0.294 0.000 1.013 161 E CA 0.517 56.514 56.400 -0.671 0.000 0.866 161 E CB 0.264 29.531 29.700 -0.722 0.000 0.832 161 E HN 0.535 nan 8.360 nan 0.000 0.500 162 G N 0.183 108.869 108.800 -0.190 0.000 2.487 162 G HA2 -0.066 3.829 3.960 -0.108 0.000 0.212 162 G HA3 -0.066 3.829 3.960 -0.108 0.000 0.212 162 G C 1.314 176.182 174.900 -0.052 0.000 1.988 162 G CA 0.314 45.360 45.100 -0.089 0.000 0.724 162 G HN 0.015 nan 8.290 nan 0.000 0.755 163 T N 0.718 115.253 114.554 -0.031 0.000 2.624 163 T HA -0.276 4.009 4.350 -0.108 0.000 0.268 163 T C 2.298 177.009 174.700 0.017 0.000 1.041 163 T CA 1.761 63.908 62.100 0.078 0.000 1.159 163 T CB -0.760 68.198 68.868 0.150 0.000 0.863 163 T HN 0.384 nan 8.240 nan 0.000 0.434 164 c N 1.842 120.199 118.600 -0.405 0.000 2.393 164 c HA -0.112 4.393 4.570 -0.108 0.000 0.276 164 c C 2.944 177.043 174.090 0.015 0.000 1.215 164 c CA 1.443 57.612 56.329 -0.267 0.000 1.743 164 c CB -1.341 40.878 42.510 -0.484 0.000 2.044 164 c HN 0.560 nan 8.230 nan 0.000 0.464 165 V N -0.656 119.268 119.914 0.016 0.000 2.548 165 V HA -0.091 3.965 4.120 -0.108 0.000 0.249 165 V C 2.135 178.224 176.094 -0.008 0.000 1.055 165 V CA 2.308 64.637 62.300 0.047 0.000 1.065 165 V CB -1.131 30.768 31.823 0.128 0.000 0.681 165 V HN 0.628 nan 8.190 nan 0.000 0.462 166 E N -0.116 120.082 120.200 -0.002 0.000 2.077 166 E HA -0.172 4.113 4.350 -0.108 0.000 0.193 166 E C 1.843 178.309 176.600 -0.222 0.000 0.989 166 E CA 1.943 58.291 56.400 -0.087 0.000 0.800 166 E CB -0.287 29.375 29.700 -0.064 0.000 0.746 166 E HN 0.780 nan 8.360 nan 0.000 0.452 167 W N 0.560 121.734 121.300 -0.210 0.000 2.436 167 W HA -0.055 4.539 4.660 -0.110 0.000 0.284 167 W C 2.078 178.183 176.519 -0.691 0.000 1.225 167 W CA 0.119 57.196 57.345 -0.447 0.000 1.271 167 W CB -0.464 28.808 29.460 -0.314 0.000 1.114 167 W HN 0.112 nan 8.180 nan 0.000 0.559 168 L N 1.250 122.378 121.223 -0.158 0.000 2.012 168 L HA -0.201 4.075 4.340 -0.108 0.000 0.210 168 L C 2.332 178.987 176.870 -0.358 0.000 1.073 168 L CA 1.966 56.701 54.840 -0.175 0.000 0.748 168 L CB -0.878 41.130 42.059 -0.085 0.000 0.891 168 L HN -0.051 nan 8.230 nan 0.000 0.431 169 R N -0.893 119.394 120.500 -0.355 0.000 2.091 169 R HA -0.196 4.080 4.340 -0.108 0.000 0.238 169 R C 2.426 178.539 176.300 -0.312 0.000 1.136 169 R CA 1.611 57.474 56.100 -0.394 0.000 0.959 169 R CB -0.506 29.710 30.300 -0.140 0.000 0.856 169 R HN 0.420 nan 8.270 nan 0.000 0.437 170 R N 0.253 120.535 120.500 -0.364 0.000 2.083 170 R HA -0.198 4.078 4.340 -0.108 0.000 0.237 170 R C 1.847 178.014 176.300 -0.221 0.000 1.137 170 R CA 1.711 57.598 56.100 -0.355 0.000 0.951 170 R CB -0.280 29.656 30.300 -0.606 0.000 0.851 170 R HN 0.179 nan 8.270 nan 0.000 0.434 171 Y N 0.970 121.130 120.300 -0.233 0.000 2.181 171 Y HA -0.169 4.317 4.550 -0.106 0.000 0.288 171 Y C 2.234 177.755 175.900 -0.630 0.000 1.146 171 Y CA 0.917 58.785 58.100 -0.385 0.000 1.164 171 Y CB -0.778 37.432 38.460 -0.416 0.000 0.982 171 Y HN 0.063 nan 8.280 nan 0.000 0.515 172 L N -0.337 120.628 121.223 -0.430 0.000 2.042 172 L HA -0.210 4.066 4.340 -0.108 0.000 0.210 172 L C 2.428 179.135 176.870 -0.272 0.000 1.076 172 L CA 1.450 55.978 54.840 -0.520 0.000 0.749 172 L CB -0.421 41.115 42.059 -0.872 0.000 0.893 172 L HN 0.227 nan 8.230 nan 0.000 0.432 173 E N 0.032 120.150 120.200 -0.138 0.000 2.046 173 E HA -0.156 4.129 4.350 -0.108 0.000 0.190 173 E C 1.830 178.389 176.600 -0.068 0.000 0.982 173 E CA 1.127 57.518 56.400 -0.015 0.000 0.800 173 E CB -0.268 29.451 29.700 0.031 0.000 0.756 173 E HN 0.625 nan 8.360 nan 0.000 0.449 174 N N -0.086 118.560 118.700 -0.090 0.000 2.270 174 N HA -0.070 4.605 4.740 -0.108 0.000 0.181 174 N C 1.387 176.860 175.510 -0.061 0.000 1.016 174 N CA 0.716 53.754 53.050 -0.020 0.000 0.870 174 N CB 0.123 38.657 38.487 0.078 0.000 0.979 174 N HN 0.017 nan 8.380 nan 0.000 0.431 175 G N 0.686 109.277 108.800 -0.348 0.000 3.820 175 G HA2 0.018 3.913 3.960 -0.108 0.000 0.293 175 G HA3 0.018 3.913 3.960 -0.108 0.000 0.293 175 G C 0.914 175.578 174.900 -0.393 0.000 1.152 175 G CA -0.376 44.361 45.100 -0.605 0.000 0.921 175 G HN 0.120 nan 8.290 nan 0.000 0.544 176 K N 0.775 121.063 120.400 -0.188 0.000 2.044 176 K HA -0.168 4.087 4.320 -0.108 0.000 0.210 176 K C 2.004 178.575 176.600 -0.049 0.000 1.049 176 K CA 1.678 57.911 56.287 -0.091 0.000 0.927 176 K CB -0.062 32.426 32.500 -0.020 0.000 0.713 176 K HN 0.407 nan 8.250 nan 0.000 0.443 177 E N -0.580 119.604 120.200 -0.027 0.000 2.118 177 E HA -0.157 4.129 4.350 -0.108 0.000 0.195 177 E C 1.888 178.488 176.600 0.000 0.000 0.992 177 E CA 1.724 58.128 56.400 0.006 0.000 0.804 177 E CB -0.011 29.706 29.700 0.028 0.000 0.741 177 E HN 0.399 nan 8.360 nan 0.000 0.458 178 T N 0.660 115.199 114.554 -0.025 0.000 2.976 178 T HA 0.063 4.348 4.350 -0.108 0.000 0.257 178 T C 1.865 176.513 174.700 -0.085 0.000 1.051 178 T CA 0.532 62.619 62.100 -0.022 0.000 1.141 178 T CB 0.163 69.132 68.868 0.169 0.000 0.881 178 T HN 0.042 nan 8.240 nan 0.000 0.461 179 L N 0.127 121.271 121.223 -0.132 0.000 2.425 179 L HA 0.241 4.517 4.340 -0.108 0.000 0.215 179 L C 2.007 178.930 176.870 0.089 0.000 1.065 179 L CA 0.555 55.356 54.840 -0.065 0.000 0.842 179 L CB -0.089 41.774 42.059 -0.326 0.000 1.033 179 L HN 0.118 nan 8.230 nan 0.000 0.474 180 Q N 1.020 120.854 119.800 0.056 0.000 2.246 180 Q HA 0.080 4.355 4.340 -0.108 0.000 0.202 180 Q C 0.268 176.374 176.000 0.176 0.000 0.883 180 Q CA -0.179 55.719 55.803 0.158 0.000 0.952 180 Q CB 0.362 29.179 28.738 0.132 0.000 1.078 180 Q HN 0.407 nan 8.270 nan 0.000 0.493 181 R N 0.567 121.173 120.500 0.177 0.000 2.500 181 R HA 0.422 4.697 4.340 -0.108 0.000 0.277 181 R C -0.468 176.009 176.300 0.295 0.000 1.026 181 R CA -0.218 55.991 56.100 0.183 0.000 1.058 181 R CB 0.885 31.257 30.300 0.119 0.000 1.078 181 R HN -0.161 nan 8.270 nan 0.000 0.509 182 T N -0.773 113.939 114.554 0.264 0.000 2.863 182 T HA 0.349 4.634 4.350 -0.108 0.000 0.285 182 T C -0.977 173.907 174.700 0.306 0.000 1.009 182 T CA -1.076 61.231 62.100 0.345 0.000 0.989 182 T CB 1.784 70.821 68.868 0.281 0.000 1.004 182 T HN 0.530 nan 8.240 nan 0.000 0.455 183 D N 1.745 122.371 120.400 0.377 0.000 2.381 183 D HA 0.553 5.128 4.640 -0.108 0.000 0.235 183 D C 0.042 176.484 176.300 0.237 0.000 1.068 183 D CA -0.241 53.920 54.000 0.269 0.000 0.832 183 D CB 1.664 42.620 40.800 0.259 0.000 1.101 183 D HN 0.906 nan 8.370 nan 0.000 0.515 184 A N 3.891 126.809 122.820 0.164 0.000 2.407 184 A HA 0.446 4.702 4.320 -0.108 0.000 0.248 184 A C -2.132 175.474 177.584 0.036 0.000 1.082 184 A CA -0.983 51.105 52.037 0.084 0.000 0.785 184 A CB -0.079 18.980 19.000 0.099 0.000 1.020 184 A HN 0.324 nan 8.150 nan 0.000 0.489 185 P HA 0.127 nan 4.420 nan 0.000 0.268 185 P C -0.900 176.457 177.300 0.095 0.000 1.204 185 P CA 0.182 63.312 63.100 0.048 0.000 0.768 185 P CB 0.405 32.014 31.700 -0.152 0.000 0.842 186 K N 1.869 122.364 120.400 0.158 0.000 2.248 186 K HA 0.370 4.626 4.320 -0.108 0.000 0.281 186 K C 0.583 177.302 176.600 0.199 0.000 1.054 186 K CA -0.371 56.002 56.287 0.143 0.000 0.903 186 K CB 0.662 33.238 32.500 0.126 0.000 1.077 186 K HN 0.484 nan 8.250 nan 0.000 0.474 187 T N 0.285 114.944 114.554 0.175 0.000 2.888 187 T HA 0.476 4.761 4.350 -0.108 0.000 0.284 187 T C -0.393 174.482 174.700 0.291 0.000 1.017 187 T CA -0.868 61.356 62.100 0.207 0.000 1.022 187 T CB 1.339 70.267 68.868 0.101 0.000 1.013 187 T HN 0.782 nan 8.240 nan 0.000 0.465 188 H N 0.636 119.835 119.070 0.215 0.000 2.960 188 H HA 0.594 5.085 4.556 -0.109 0.000 0.323 188 H C -1.792 173.749 175.328 0.355 0.000 1.326 188 H CA -1.414 54.764 56.048 0.217 0.000 1.124 188 H CB 1.313 31.162 29.762 0.145 0.000 1.853 188 H HN 0.642 nan 8.280 nan 0.000 0.536 189 M N 1.440 121.266 119.600 0.376 0.000 2.602 189 M HA 0.402 4.818 4.480 -0.108 0.000 0.312 189 M C -0.528 176.134 176.300 0.602 0.000 1.181 189 M CA -0.779 54.796 55.300 0.459 0.000 0.910 189 M CB 2.603 35.599 32.600 0.660 0.000 1.723 189 M HN 0.838 nan 8.290 nan 0.000 0.459 190 T N -2.431 112.388 114.554 0.442 0.000 2.924 190 T HA 0.526 4.811 4.350 -0.108 0.000 0.291 190 T C -1.048 173.658 174.700 0.010 0.000 1.045 190 T CA -0.707 61.588 62.100 0.324 0.000 1.015 190 T CB 1.975 71.021 68.868 0.298 0.000 1.103 190 T HN 0.727 nan 8.240 nan 0.000 0.496 191 H N 1.167 120.086 119.070 -0.251 0.000 2.924 191 H HA 0.337 4.828 4.556 -0.108 0.000 0.333 191 H C -1.646 173.570 175.328 -0.187 0.000 0.979 191 H CA -0.371 55.375 56.048 -0.503 0.000 1.326 191 H CB 1.073 30.154 29.762 -1.136 0.000 1.600 191 H HN 0.852 nan 8.280 nan 0.000 0.520 192 H N 3.351 122.231 119.070 -0.317 0.000 2.689 192 H HA 0.459 4.951 4.556 -0.107 0.000 0.346 192 H C -1.142 174.042 175.328 -0.241 0.000 1.037 192 H CA -0.538 55.405 56.048 -0.175 0.000 1.234 192 H CB 1.615 31.293 29.762 -0.140 0.000 1.572 192 H HN 0.748 nan 8.280 nan 0.000 0.524 193 A N 5.343 127.846 122.820 -0.529 0.000 2.350 193 A HA 0.240 4.496 4.320 -0.108 0.000 0.293 193 A C 1.087 178.448 177.584 -0.370 0.000 1.231 193 A CA -0.399 51.409 52.037 -0.381 0.000 0.883 193 A CB 0.038 18.885 19.000 -0.255 0.000 1.133 193 A HN 0.585 nan 8.150 nan 0.000 0.533 194 V N 2.834 122.585 119.914 -0.273 0.000 2.237 194 V HA -0.146 3.909 4.120 -0.108 0.000 0.245 194 V C 1.657 177.631 176.094 -0.201 0.000 1.046 194 V CA 2.474 64.652 62.300 -0.202 0.000 1.007 194 V CB -0.928 30.768 31.823 -0.211 0.000 0.638 194 V HN 1.041 nan 8.190 nan 0.000 0.445 195 S N -0.597 114.950 115.700 -0.255 0.000 3.331 195 S HA 0.256 4.661 4.470 -0.108 0.000 0.316 195 S C 0.452 174.933 174.600 -0.199 0.000 1.104 195 S CA -0.004 58.060 58.200 -0.226 0.000 0.977 195 S CB 0.831 63.851 63.200 -0.301 0.000 1.370 195 S HN 0.384 nan 8.310 nan 0.000 0.731 196 D N 0.741 121.062 120.400 -0.132 0.000 2.323 196 D HA -0.057 4.518 4.640 -0.108 0.000 0.209 196 D C 1.280 177.567 176.300 -0.022 0.000 0.973 196 D CA 0.999 54.968 54.000 -0.052 0.000 0.874 196 D CB -0.562 40.245 40.800 0.012 0.000 0.930 196 D HN 0.850 nan 8.370 nan 0.000 0.521 197 H N -0.221 118.822 119.070 -0.044 0.000 2.652 197 H HA 0.298 4.790 4.556 -0.107 0.000 0.274 197 H C -0.055 175.241 175.328 -0.054 0.000 1.021 197 H CA -0.221 55.804 56.048 -0.038 0.000 1.187 197 H CB 0.624 30.369 29.762 -0.029 0.000 1.505 197 H HN 0.285 nan 8.280 nan 0.000 0.530 198 E N 0.482 120.522 120.200 -0.266 0.000 2.416 198 E HA 0.699 4.985 4.350 -0.108 0.000 0.280 198 E C -1.857 174.575 176.600 -0.281 0.000 1.055 198 E CA -1.277 54.988 56.400 -0.225 0.000 0.825 198 E CB 1.815 31.388 29.700 -0.213 0.000 1.312 198 E HN 0.169 nan 8.360 nan 0.000 0.452 199 A N 0.698 123.317 122.820 -0.336 0.000 2.587 199 A HA 0.658 4.914 4.320 -0.108 0.000 0.293 199 A C -0.955 176.316 177.584 -0.523 0.000 1.087 199 A CA -0.711 51.051 52.037 -0.458 0.000 0.692 199 A CB 2.102 20.705 19.000 -0.662 0.000 1.291 199 A HN 0.447 nan 8.150 nan 0.000 0.407 200 T N 2.006 116.271 114.554 -0.482 0.000 2.771 200 T HA 0.502 4.788 4.350 -0.108 0.000 0.291 200 T C -0.357 174.018 174.700 -0.541 0.000 0.954 200 T CA 0.099 61.938 62.100 -0.435 0.000 1.045 200 T CB 0.082 68.783 68.868 -0.277 0.000 0.917 200 T HN 0.403 nan 8.240 nan 0.000 0.484 201 L N 4.052 124.924 121.223 -0.585 0.000 2.287 201 L HA 0.550 4.826 4.340 -0.108 0.000 0.287 201 L C 0.312 177.037 176.870 -0.241 0.000 1.022 201 L CA -0.670 53.880 54.840 -0.483 0.000 0.814 201 L CB 1.314 42.985 42.059 -0.647 0.000 1.217 201 L HN 0.442 nan 8.230 nan 0.000 0.420 202 R N 3.172 123.659 120.500 -0.023 0.000 2.437 202 R HA 0.422 4.697 4.340 -0.108 0.000 0.310 202 R C -1.340 175.062 176.300 0.171 0.000 0.955 202 R CA -0.438 55.666 56.100 0.007 0.000 0.851 202 R CB 1.761 31.849 30.300 -0.353 0.000 1.161 202 R HN 0.652 nan 8.270 nan 0.000 0.446 203 c N 6.134 124.876 118.600 0.237 0.000 2.303 203 c HA 0.575 5.080 4.570 -0.108 0.000 0.326 203 c C -1.082 172.974 174.090 -0.056 0.000 1.285 203 c CA -0.586 55.794 56.329 0.085 0.000 1.675 203 c CB -0.365 42.044 42.510 -0.167 0.000 2.289 203 c HN 0.906 nan 8.230 nan 0.000 0.512 204 W N 4.143 125.403 121.300 -0.067 0.000 2.573 204 W HA 0.633 5.224 4.660 -0.114 0.000 0.326 204 W C -0.122 176.425 176.519 0.046 0.000 1.049 204 W CA -0.425 56.908 57.345 -0.019 0.000 1.220 204 W CB 1.680 30.934 29.460 -0.343 0.000 1.373 204 W HN 0.908 nan 8.180 nan 0.000 0.507 205 A N 4.627 127.714 122.820 0.444 0.000 2.335 205 A HA 0.864 5.120 4.320 -0.108 0.000 0.304 205 A C -1.344 176.617 177.584 0.628 0.000 1.118 205 A CA -0.539 51.731 52.037 0.388 0.000 0.757 205 A CB 0.595 19.674 19.000 0.132 0.000 1.188 205 A HN 0.683 nan 8.150 nan 0.000 0.460 206 L N 0.985 122.511 121.223 0.505 0.000 2.309 206 L HA 0.635 4.910 4.340 -0.108 0.000 0.261 206 L C 1.016 178.064 176.870 0.296 0.000 1.021 206 L CA -0.916 54.152 54.840 0.381 0.000 0.823 206 L CB 1.907 44.118 42.059 0.252 0.000 1.366 206 L HN 0.831 nan 8.230 nan 0.000 0.423 207 S N 0.867 116.628 115.700 0.103 0.000 3.641 207 S HA -0.204 4.202 4.470 -0.108 0.000 0.346 207 S C -0.334 174.346 174.600 0.133 0.000 1.074 207 S CA 0.736 58.971 58.200 0.058 0.000 1.026 207 S CB -1.188 62.056 63.200 0.073 0.000 0.908 207 S HN 0.493 nan 8.310 nan 0.000 0.479 208 F N -0.539 119.477 119.950 0.111 0.000 2.483 208 F HA 0.850 5.314 4.527 -0.104 0.000 0.329 208 F C -0.565 175.438 175.800 0.337 0.000 1.064 208 F CA -1.437 56.602 58.000 0.064 0.000 0.986 208 F CB 0.718 39.548 39.000 -0.283 0.000 1.218 208 F HN 0.106 nan 8.300 nan 0.000 0.484 209 Y N 2.564 123.141 120.300 0.461 0.000 2.436 209 Y HA 0.465 4.943 4.550 -0.119 0.000 0.327 209 Y C -2.938 173.279 175.900 0.528 0.000 1.138 209 Y CA -2.272 56.123 58.100 0.490 0.000 1.042 209 Y CB 2.268 40.927 38.460 0.331 0.000 1.302 209 Y HN 0.539 nan 8.280 nan 0.000 0.439 210 P HA 0.233 nan 4.420 nan 0.000 0.289 210 P C -0.181 177.087 177.300 -0.053 0.000 1.299 210 P CA 0.378 63.052 63.100 -0.710 0.000 0.766 210 P CB 1.049 32.362 31.700 -0.645 0.000 1.226 211 A N -1.057 121.520 122.820 -0.406 0.000 2.014 211 A HA -0.069 4.187 4.320 -0.108 0.000 0.218 211 A C 1.145 178.720 177.584 -0.015 0.000 1.163 211 A CA 0.893 52.629 52.037 -0.503 0.000 0.652 211 A CB -1.072 17.238 19.000 -1.150 0.000 0.808 211 A HN 0.587 nan 8.150 nan 0.000 0.449 212 E N 0.127 120.268 120.200 -0.099 0.000 2.415 212 E HA 0.382 4.667 4.350 -0.108 0.000 0.260 212 E C -0.597 175.979 176.600 -0.041 0.000 1.016 212 E CA 0.430 56.777 56.400 -0.089 0.000 0.924 212 E CB -0.033 29.575 29.700 -0.154 0.000 0.961 212 E HN 0.411 nan 8.360 nan 0.000 0.459 213 I N 3.104 123.643 120.570 -0.052 0.000 2.842 213 I HA 0.333 4.439 4.170 -0.108 0.000 0.297 213 I C -1.348 174.710 176.117 -0.099 0.000 1.380 213 I CA -0.383 60.855 61.300 -0.104 0.000 1.018 213 I CB 2.289 40.088 38.000 -0.335 0.000 1.311 213 I HN 0.450 nan 8.210 nan 0.000 0.439 214 T N 6.933 121.428 114.554 -0.098 0.000 2.809 214 T HA 0.557 4.843 4.350 -0.108 0.000 0.284 214 T C -1.068 173.584 174.700 -0.080 0.000 0.992 214 T CA -0.314 61.741 62.100 -0.075 0.000 0.957 214 T CB 1.309 70.141 68.868 -0.059 0.000 0.942 214 T HN 0.287 nan 8.240 nan 0.000 0.439 215 L N 4.616 125.794 121.223 -0.074 0.000 2.349 215 L HA 0.737 5.012 4.340 -0.108 0.000 0.278 215 L C -0.026 176.811 176.870 -0.055 0.000 0.996 215 L CA -0.014 54.773 54.840 -0.088 0.000 0.825 215 L CB 1.367 43.374 42.059 -0.088 0.000 1.243 215 L HN 0.871 nan 8.230 nan 0.000 0.412 216 T N -0.162 114.354 114.554 -0.062 0.000 2.903 216 T HA 0.585 4.870 4.350 -0.108 0.000 0.299 216 T C -1.065 173.644 174.700 0.016 0.000 1.093 216 T CA -0.673 61.441 62.100 0.022 0.000 1.002 216 T CB 0.911 69.801 68.868 0.038 0.000 1.127 216 T HN 0.414 nan 8.240 nan 0.000 0.488 217 W N 1.013 122.397 121.300 0.139 0.000 2.496 217 W HA 0.622 5.216 4.660 -0.109 0.000 0.327 217 W C 0.298 176.926 176.519 0.181 0.000 1.086 217 W CA -0.518 56.948 57.345 0.201 0.000 1.222 217 W CB 1.701 31.279 29.460 0.195 0.000 1.304 217 W HN 0.682 nan 8.180 nan 0.000 0.547 218 Q N 2.005 122.108 119.800 0.506 0.000 2.399 218 Q HA 0.582 4.857 4.340 -0.108 0.000 0.276 218 Q C -0.811 175.292 176.000 0.171 0.000 1.098 218 Q CA -1.355 54.608 55.803 0.266 0.000 0.827 218 Q CB 2.948 31.787 28.738 0.169 0.000 1.386 218 Q HN 0.365 nan 8.270 nan 0.000 0.443 219 R N 1.366 121.839 120.500 -0.045 0.000 2.483 219 R HA 0.163 4.439 4.340 -0.108 0.000 0.303 219 R C -1.194 175.010 176.300 -0.160 0.000 0.987 219 R CA -0.184 55.720 56.100 -0.327 0.000 0.881 219 R CB 0.690 30.635 30.300 -0.592 0.000 1.177 219 R HN 0.681 nan 8.270 nan 0.000 0.451 220 D N 3.434 123.767 120.400 -0.112 0.000 2.837 220 D HA -0.186 4.389 4.640 -0.108 0.000 0.230 220 D C 0.764 177.060 176.300 -0.007 0.000 1.152 220 D CA 1.959 55.934 54.000 -0.040 0.000 0.736 220 D CB -1.097 39.675 40.800 -0.048 0.000 1.084 220 D HN 1.078 nan 8.370 nan 0.000 0.429 221 G N -1.063 107.750 108.800 0.023 0.000 2.162 221 G HA2 -0.340 3.556 3.960 -0.108 0.000 0.260 221 G HA3 -0.340 3.556 3.960 -0.108 0.000 0.260 221 G C -0.063 174.830 174.900 -0.012 0.000 0.976 221 G CA 0.500 45.613 45.100 0.022 0.000 0.655 221 G HN 0.425 nan 8.290 nan 0.000 0.533 222 E N 1.449 121.641 120.200 -0.014 0.000 2.174 222 E HA 0.302 4.587 4.350 -0.108 0.000 0.282 222 E C -0.280 176.321 176.600 0.002 0.000 0.992 222 E CA -0.661 55.730 56.400 -0.016 0.000 0.803 222 E CB 1.068 30.756 29.700 -0.020 0.000 1.090 222 E HN 0.318 nan 8.360 nan 0.000 0.396 223 D N 2.104 122.503 120.400 -0.002 0.000 2.443 223 D HA -0.020 4.555 4.640 -0.108 0.000 0.239 223 D C 0.339 176.671 176.300 0.054 0.000 1.136 223 D CA 0.449 54.464 54.000 0.025 0.000 0.879 223 D CB 0.862 41.663 40.800 0.001 0.000 1.195 223 D HN 0.197 nan 8.370 nan 0.000 0.443 224 Q N 1.321 121.184 119.800 0.105 0.000 2.233 224 Q HA 0.097 4.373 4.340 -0.108 0.000 0.340 224 Q C 1.007 177.070 176.000 0.105 0.000 0.899 224 Q CA -0.169 55.702 55.803 0.114 0.000 1.139 224 Q CB 0.631 29.483 28.738 0.190 0.000 1.273 224 Q HN 0.403 nan 8.270 nan 0.000 0.431 225 T N 0.626 115.224 114.554 0.072 0.000 2.665 225 T HA -0.234 4.051 4.350 -0.108 0.000 0.268 225 T C 1.687 176.414 174.700 0.045 0.000 1.035 225 T CA 1.724 63.857 62.100 0.056 0.000 1.151 225 T CB 0.221 69.108 68.868 0.031 0.000 0.862 225 T HN 0.281 nan 8.240 nan 0.000 0.438 226 Q N 0.494 120.315 119.800 0.036 0.000 2.226 226 Q HA -0.065 4.211 4.340 -0.108 0.000 0.204 226 Q C 1.115 177.131 176.000 0.027 0.000 0.975 226 Q CA 1.082 56.900 55.803 0.025 0.000 0.866 226 Q CB 0.181 28.931 28.738 0.020 0.000 0.915 226 Q HN 0.425 nan 8.270 nan 0.000 0.440 227 D N -1.085 119.338 120.400 0.039 0.000 2.479 227 D HA 0.104 4.680 4.640 -0.108 0.000 0.218 227 D C -0.618 175.697 176.300 0.025 0.000 1.177 227 D CA 0.156 54.173 54.000 0.029 0.000 0.830 227 D CB 0.829 41.651 40.800 0.036 0.000 1.014 227 D HN 0.004 nan 8.370 nan 0.000 0.503 228 T N 0.892 115.479 114.554 0.055 0.000 2.794 228 T HA 0.211 4.496 4.350 -0.108 0.000 0.280 228 T C -0.046 174.692 174.700 0.065 0.000 0.987 228 T CA -0.517 61.635 62.100 0.086 0.000 0.993 228 T CB 2.506 71.482 68.868 0.180 0.000 0.939 228 T HN -0.049 nan 8.240 nan 0.000 0.449 229 E N 3.066 123.313 120.200 0.079 0.000 2.167 229 E HA 0.443 4.729 4.350 -0.108 0.000 0.284 229 E C -1.254 175.343 176.600 -0.005 0.000 1.016 229 E CA -0.711 55.725 56.400 0.060 0.000 0.817 229 E CB 0.585 30.372 29.700 0.144 0.000 1.080 229 E HN 0.282 nan 8.360 nan 0.000 0.397 230 L N 5.715 126.848 121.223 -0.150 0.000 2.362 230 L HA 0.443 4.719 4.340 -0.108 0.000 0.271 230 L C -0.960 175.616 176.870 -0.490 0.000 1.002 230 L CA -0.876 53.800 54.840 -0.273 0.000 0.818 230 L CB 1.835 43.818 42.059 -0.128 0.000 1.298 230 L HN 0.448 nan 8.230 nan 0.000 0.420 231 V N 0.757 120.215 119.914 -0.760 0.000 2.975 231 V HA 0.607 4.662 4.120 -0.108 0.000 0.318 231 V C 0.007 175.885 176.094 -0.359 0.000 1.077 231 V CA -0.980 60.928 62.300 -0.654 0.000 1.000 231 V CB 1.478 32.730 31.823 -0.953 0.000 1.066 231 V HN 0.890 nan 8.190 nan 0.000 0.452 232 E N 1.239 121.302 120.200 -0.228 0.000 2.414 232 E HA 0.118 4.403 4.350 -0.108 0.000 0.263 232 E C -0.114 176.442 176.600 -0.073 0.000 1.000 232 E CA -0.290 56.037 56.400 -0.122 0.000 0.914 232 E CB 0.600 30.251 29.700 -0.082 0.000 0.948 232 E HN 0.857 nan 8.360 nan 0.000 0.444 233 T N 5.275 119.822 114.554 -0.010 0.000 2.908 233 T HA 0.056 4.341 4.350 -0.108 0.000 0.301 233 T C 0.044 174.819 174.700 0.124 0.000 1.019 233 T CA 0.226 62.384 62.100 0.096 0.000 1.152 233 T CB 0.084 69.017 68.868 0.108 0.000 0.966 233 T HN 0.482 nan 8.240 nan 0.000 0.540 234 R N 3.165 123.778 120.500 0.188 0.000 2.744 234 R HA 0.572 4.847 4.340 -0.108 0.000 0.279 234 R C -3.274 173.139 176.300 0.188 0.000 0.977 234 R CA -2.490 53.713 56.100 0.173 0.000 0.906 234 R CB 1.490 31.858 30.300 0.113 0.000 1.197 234 R HN 0.267 nan 8.270 nan 0.000 0.463 235 P HA 0.088 nan 4.420 nan 0.000 0.276 235 P C -0.067 177.135 177.300 -0.162 0.000 1.230 235 P CA -0.144 62.837 63.100 -0.199 0.000 0.776 235 P CB 1.660 33.282 31.700 -0.130 0.000 0.888 236 A N 3.094 125.761 122.820 -0.256 0.000 2.072 236 A HA 0.306 4.561 4.320 -0.108 0.000 0.216 236 A C 1.665 179.173 177.584 -0.126 0.000 1.156 236 A CA 1.377 53.328 52.037 -0.144 0.000 0.701 236 A CB -1.130 17.781 19.000 -0.149 0.000 0.816 236 A HN 0.687 nan 8.150 nan 0.000 0.458 237 G N -0.064 108.636 108.800 -0.166 0.000 2.218 237 G HA2 -0.242 3.653 3.960 -0.108 0.000 0.216 237 G HA3 -0.242 3.653 3.960 -0.108 0.000 0.216 237 G C 0.348 175.178 174.900 -0.116 0.000 0.994 237 G CA 0.750 45.779 45.100 -0.118 0.000 0.637 237 G HN 0.790 nan 8.290 nan 0.000 0.505 238 D N -0.073 120.245 120.400 -0.136 0.000 2.402 238 D HA 0.444 5.020 4.640 -0.108 0.000 0.216 238 D C 1.672 177.897 176.300 -0.125 0.000 1.128 238 D CA 0.544 54.478 54.000 -0.110 0.000 0.833 238 D CB -0.223 40.525 40.800 -0.086 0.000 0.971 238 D HN 1.576 nan 8.370 nan 0.000 0.503 239 G N 0.049 108.741 108.800 -0.179 0.000 2.194 239 G HA2 -0.242 3.653 3.960 -0.108 0.000 0.236 239 G HA3 -0.242 3.653 3.960 -0.108 0.000 0.236 239 G C 0.480 175.255 174.900 -0.209 0.000 0.987 239 G CA 0.390 45.390 45.100 -0.167 0.000 0.635 239 G HN 0.814 nan 8.290 nan 0.000 0.520 240 T N -1.583 112.796 114.554 -0.291 0.000 2.937 240 T HA 0.823 5.108 4.350 -0.108 0.000 0.283 240 T C -0.220 174.054 174.700 -0.710 0.000 1.012 240 T CA -0.840 61.096 62.100 -0.274 0.000 0.997 240 T CB 2.257 71.058 68.868 -0.111 0.000 1.136 240 T HN 0.388 nan 8.240 nan 0.000 0.551 241 F N -0.238 119.455 119.950 -0.428 0.000 2.598 241 F HA 0.637 5.049 4.527 -0.192 0.000 0.327 241 F C 0.423 175.657 175.800 -0.944 0.000 1.057 241 F CA -0.937 56.674 58.000 -0.649 0.000 0.957 241 F CB 2.360 40.933 39.000 -0.712 0.000 1.278 241 F HN 0.574 nan 8.300 nan 0.000 0.484 242 Q N 0.994 120.659 119.800 -0.225 0.000 2.423 242 Q HA 0.637 4.912 4.340 -0.108 0.000 0.278 242 Q C -1.429 174.813 176.000 0.404 0.000 1.097 242 Q CA -1.285 54.621 55.803 0.173 0.000 0.809 242 Q CB 3.760 32.663 28.738 0.275 0.000 1.391 242 Q HN 0.524 nan 8.270 nan 0.000 0.428 243 K N 1.275 122.001 120.400 0.543 0.000 2.568 243 K HA 0.484 4.739 4.320 -0.108 0.000 0.273 243 K C -1.966 174.756 176.600 0.202 0.000 0.951 243 K CA -0.632 55.824 56.287 0.283 0.000 0.854 243 K CB 1.879 34.541 32.500 0.269 0.000 1.424 243 K HN 0.735 nan 8.250 nan 0.000 0.427 244 W N 0.890 122.085 121.300 -0.176 0.000 3.031 244 W HA 0.834 5.435 4.660 -0.098 0.000 0.337 244 W C -1.855 174.521 176.519 -0.238 0.000 1.187 244 W CA -1.098 55.985 57.345 -0.436 0.000 1.166 244 W CB 1.375 30.117 29.460 -1.196 0.000 1.437 244 W HN 0.674 nan 8.180 nan 0.000 0.551 245 A N 1.403 124.394 122.820 0.285 0.000 2.398 245 A HA 0.859 5.115 4.320 -0.108 0.000 0.301 245 A C -1.391 176.576 177.584 0.637 0.000 1.041 245 A CA -0.551 51.709 52.037 0.371 0.000 0.711 245 A CB 1.305 20.453 19.000 0.248 0.000 1.240 245 A HN 1.262 nan 8.150 nan 0.000 0.420 246 A N 1.249 124.373 122.820 0.506 0.000 2.401 246 A HA 0.872 5.127 4.320 -0.108 0.000 0.310 246 A C -0.302 177.184 177.584 -0.164 0.000 1.075 246 A CA -0.163 51.972 52.037 0.162 0.000 0.746 246 A CB 1.394 20.423 19.000 0.048 0.000 1.277 246 A HN 2.204 nan 8.150 nan 0.000 0.425 247 V N -0.933 118.620 119.914 -0.602 0.000 3.001 247 V HA 0.857 4.912 4.120 -0.108 0.000 0.314 247 V C -0.569 175.188 176.094 -0.562 0.000 1.099 247 V CA -0.875 61.065 62.300 -0.600 0.000 0.989 247 V CB 1.508 32.813 31.823 -0.863 0.000 1.040 247 V HN 0.683 nan 8.190 nan 0.000 0.434 248 V N 2.438 122.108 119.914 -0.407 0.000 2.370 248 V HA 0.486 4.541 4.120 -0.108 0.000 0.279 248 V C -0.123 175.722 176.094 -0.416 0.000 1.029 248 V CA -0.371 61.706 62.300 -0.371 0.000 0.870 248 V CB 1.385 33.077 31.823 -0.217 0.000 0.984 248 V HN 0.731 nan 8.190 nan 0.000 0.451 249 V N 8.205 127.814 119.914 -0.507 0.000 2.357 249 V HA 0.368 4.423 4.120 -0.108 0.000 0.284 249 V C -2.232 173.733 176.094 -0.216 0.000 1.018 249 V CA -1.940 60.063 62.300 -0.494 0.000 0.841 249 V CB 1.712 33.110 31.823 -0.708 0.000 0.991 249 V HN 0.718 nan 8.190 nan 0.000 0.437 250 P HA 0.160 nan 4.420 nan 0.000 0.272 250 P C -0.028 177.285 177.300 0.022 0.000 1.230 250 P CA -0.102 63.005 63.100 0.012 0.000 0.788 250 P CB 0.414 32.156 31.700 0.070 0.000 0.949 251 S N 1.026 116.748 115.700 0.038 0.000 2.563 251 S HA 0.294 4.699 4.470 -0.108 0.000 0.294 251 S C 1.524 176.161 174.600 0.061 0.000 1.279 251 S CA 1.180 59.406 58.200 0.043 0.000 1.069 251 S CB -0.871 62.360 63.200 0.052 0.000 0.828 251 S HN 0.923 nan 8.310 nan 0.000 0.497 252 G N 2.829 111.673 108.800 0.073 0.000 2.176 252 G HA2 -0.257 3.638 3.960 -0.108 0.000 0.253 252 G HA3 -0.257 3.638 3.960 -0.108 0.000 0.253 252 G C 0.372 175.338 174.900 0.109 0.000 0.979 252 G CA 0.327 45.478 45.100 0.085 0.000 0.641 252 G HN 0.685 nan 8.290 nan 0.000 0.530 253 Q N -0.609 119.269 119.800 0.129 0.000 2.219 253 Q HA 0.266 4.541 4.340 -0.108 0.000 0.209 253 Q C 1.769 177.937 176.000 0.280 0.000 0.854 253 Q CA 0.253 56.169 55.803 0.189 0.000 0.960 253 Q CB 0.289 29.164 28.738 0.229 0.000 1.116 253 Q HN 0.551 nan 8.270 nan 0.000 0.500 254 E N 1.736 122.071 120.200 0.225 0.000 2.147 254 E HA -0.275 4.010 4.350 -0.108 0.000 0.199 254 E C 1.822 178.637 176.600 0.359 0.000 1.005 254 E CA 1.695 58.265 56.400 0.283 0.000 0.810 254 E CB -0.066 29.825 29.700 0.317 0.000 0.736 254 E HN 0.457 nan 8.360 nan 0.000 0.460 255 Q N 0.374 120.337 119.800 0.272 0.000 2.436 255 Q HA -0.059 4.217 4.340 -0.108 0.000 0.209 255 Q C 1.497 177.612 176.000 0.192 0.000 0.965 255 Q CA 0.710 56.645 55.803 0.220 0.000 0.910 255 Q CB 0.028 28.858 28.738 0.153 0.000 0.980 255 Q HN 0.195 nan 8.270 nan 0.000 0.491 256 R N -0.607 120.010 120.500 0.194 0.000 2.236 256 R HA 0.052 4.327 4.340 -0.108 0.000 0.208 256 R C -0.232 176.071 176.300 0.005 0.000 1.036 256 R CA 0.426 56.555 56.100 0.047 0.000 1.001 256 R CB 0.156 30.403 30.300 -0.089 0.000 0.896 256 R HN 0.228 nan 8.270 nan 0.000 0.464 257 Y N 0.631 121.047 120.300 0.194 0.000 2.341 257 Y HA 0.207 4.692 4.550 -0.108 0.000 0.337 257 Y C 0.379 176.529 175.900 0.416 0.000 1.014 257 Y CA -0.665 57.619 58.100 0.306 0.000 1.111 257 Y CB 1.857 40.451 38.460 0.224 0.000 1.194 257 Y HN -0.117 nan 8.280 nan 0.000 0.462 258 T N -0.461 114.420 114.554 0.546 0.000 2.861 258 T HA 0.440 4.726 4.350 -0.108 0.000 0.287 258 T C -0.933 173.767 174.700 -0.000 0.000 1.003 258 T CA -0.848 61.385 62.100 0.222 0.000 0.977 258 T CB 1.042 69.949 68.868 0.065 0.000 0.996 258 T HN 0.754 nan 8.240 nan 0.000 0.448 259 c N 4.770 123.048 118.600 -0.536 0.000 2.295 259 c HA 0.560 5.065 4.570 -0.108 0.000 0.331 259 c C -0.255 173.458 174.090 -0.629 0.000 1.280 259 c CA -0.402 55.377 56.329 -0.918 0.000 1.746 259 c CB -0.908 40.807 42.510 -1.323 0.000 2.328 259 c HN 0.991 nan 8.230 nan 0.000 0.521 260 H N 4.313 123.204 119.070 -0.297 0.000 2.466 260 H HA 0.535 5.026 4.556 -0.109 0.000 0.338 260 H C -0.778 174.455 175.328 -0.157 0.000 1.091 260 H CA -0.309 55.642 56.048 -0.162 0.000 1.207 260 H CB 1.858 31.563 29.762 -0.095 0.000 1.466 260 H HN 0.528 nan 8.280 nan 0.000 0.493 261 V N 4.200 124.086 119.914 -0.047 0.000 2.444 261 V HA 0.210 4.265 4.120 -0.108 0.000 0.294 261 V C -0.295 175.780 176.094 -0.031 0.000 1.022 261 V CA -0.808 61.452 62.300 -0.067 0.000 0.850 261 V CB 1.815 33.583 31.823 -0.091 0.000 0.992 261 V HN 0.725 nan 8.190 nan 0.000 0.426 262 Q N 4.035 123.814 119.800 -0.035 0.000 2.316 262 Q HA 0.647 4.923 4.340 -0.108 0.000 0.264 262 Q C -0.984 175.010 176.000 -0.010 0.000 0.987 262 Q CA -0.577 55.212 55.803 -0.022 0.000 0.852 262 Q CB 2.497 31.214 28.738 -0.035 0.000 1.287 262 Q HN 0.817 nan 8.270 nan 0.000 0.448 263 H N 1.141 120.152 119.070 -0.097 0.000 3.112 263 H HA 0.027 4.514 4.556 -0.113 0.000 0.347 263 H C -0.332 174.967 175.328 -0.049 0.000 1.188 263 H CA -0.207 55.776 56.048 -0.109 0.000 1.240 263 H CB 1.968 31.630 29.762 -0.167 0.000 1.920 263 H HN 0.912 nan 8.280 nan 0.000 0.535 264 E N 2.353 122.222 120.200 -0.552 0.000 2.204 264 E HA -0.083 4.202 4.350 -0.108 0.000 0.195 264 E C 1.383 177.985 176.600 0.004 0.000 0.990 264 E CA 1.237 57.500 56.400 -0.229 0.000 0.821 264 E CB -0.156 29.382 29.700 -0.270 0.000 0.750 264 E HN 0.771 nan 8.360 nan 0.000 0.477 265 G N 0.648 109.594 108.800 0.243 0.000 2.650 265 G HA2 0.006 3.901 3.960 -0.108 0.000 0.214 265 G HA3 0.006 3.901 3.960 -0.108 0.000 0.214 265 G C 0.652 175.668 174.900 0.193 0.000 1.136 265 G CA -0.145 45.133 45.100 0.298 0.000 0.789 265 G HN 0.067 nan 8.290 nan 0.000 0.536 266 L N 1.084 122.405 121.223 0.163 0.000 2.350 266 L HA 0.264 4.539 4.340 -0.108 0.000 0.275 266 L C -0.750 176.156 176.870 0.060 0.000 1.099 266 L CA -1.779 53.117 54.840 0.093 0.000 0.808 266 L CB 1.856 43.959 42.059 0.073 0.000 1.149 266 L HN -0.055 nan 8.230 nan 0.000 0.442 267 P HA -0.070 nan 4.420 nan 0.000 0.223 267 P C -0.195 177.119 177.300 0.024 0.000 1.151 267 P CA 0.969 64.090 63.100 0.034 0.000 0.787 267 P CB 0.409 32.127 31.700 0.031 0.000 0.788 268 K N -0.437 119.977 120.400 0.024 0.000 2.572 268 K HA 0.401 4.657 4.320 -0.108 0.000 0.263 268 K C -3.075 173.536 176.600 0.018 0.000 0.932 268 K CA -1.895 54.403 56.287 0.018 0.000 0.838 268 K CB 1.720 34.230 32.500 0.016 0.000 1.366 268 K HN -0.338 nan 8.250 nan 0.000 0.425 269 P HA 0.084 nan 4.420 nan 0.000 0.269 269 P C -0.844 176.463 177.300 0.012 0.000 1.209 269 P CA -0.087 63.024 63.100 0.018 0.000 0.776 269 P CB 0.434 32.152 31.700 0.029 0.000 0.876 270 L N 1.962 123.180 121.223 -0.008 0.000 2.325 270 L HA 0.397 4.672 4.340 -0.108 0.000 0.279 270 L C 0.490 177.302 176.870 -0.096 0.000 1.054 270 L CA -0.139 54.677 54.840 -0.040 0.000 0.804 270 L CB 1.114 43.144 42.059 -0.048 0.000 1.200 270 L HN 0.284 nan 8.230 nan 0.000 0.436 271 T N 4.380 118.855 114.554 -0.131 0.000 2.833 271 T HA 0.573 4.858 4.350 -0.108 0.000 0.297 271 T C -0.298 174.278 174.700 -0.207 0.000 1.015 271 T CA -0.407 61.521 62.100 -0.287 0.000 0.963 271 T CB 0.746 69.496 68.868 -0.196 0.000 0.955 271 T HN 0.258 nan 8.240 nan 0.000 0.449 272 L N 3.001 124.073 121.223 -0.252 0.000 2.334 272 L HA 0.739 5.015 4.340 -0.108 0.000 0.273 272 L C 0.206 177.048 176.870 -0.047 0.000 1.013 272 L CA -1.069 53.699 54.840 -0.121 0.000 0.816 272 L CB 2.020 44.009 42.059 -0.116 0.000 1.278 272 L HN 0.369 nan 8.230 nan 0.000 0.431 273 R N 1.185 121.722 120.500 0.061 0.000 2.725 273 R HA 0.277 4.552 4.340 -0.108 0.000 0.277 273 R C -1.573 174.877 176.300 0.251 0.000 0.987 273 R CA -0.686 55.526 56.100 0.188 0.000 0.901 273 R CB 2.251 32.634 30.300 0.139 0.000 1.207 273 R HN 0.678 nan 8.270 nan 0.000 0.463 274 W N 5.981 127.402 121.300 0.201 0.000 2.419 274 W HA 0.157 4.752 4.660 -0.109 0.000 0.312 274 W C -0.786 175.804 176.519 0.119 0.000 1.323 274 W CA 0.488 57.936 57.345 0.172 0.000 1.293 274 W CB 0.438 30.029 29.460 0.218 0.000 1.324 274 W HN 0.774 nan 8.180 nan 0.000 0.512 275 E N 0.000 120.017 120.200 -0.304 0.000 2.725 275 E HA 0.000 4.285 4.350 -0.108 0.000 0.291 275 E CA 0.000 56.284 56.400 -0.193 0.000 0.976 275 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440