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 3mgt_1_G 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 0.000 174.830 174.900 -0.116 0.000 0.946 1 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 2 S N 0.222 115.792 115.700 -0.217 0.000 2.617 2 S HA 0.702 5.171 4.470 0.000 0.000 0.269 2 S C -0.611 173.692 174.600 -0.494 0.000 1.292 2 S CA -0.329 57.756 58.200 -0.192 0.000 1.010 2 S CB 0.569 63.704 63.200 -0.109 0.000 0.944 2 S HN 0.526 nan 8.310 nan 0.000 0.536 3 H N -0.115 118.937 119.070 -0.031 0.000 2.985 3 H HA 0.612 5.168 4.556 0.000 0.000 0.360 3 H C -0.754 174.545 175.328 -0.049 0.000 1.221 3 H CA -0.666 55.342 56.048 -0.066 0.000 1.121 3 H CB 1.944 31.602 29.762 -0.174 0.000 1.854 3 H HN 0.711 nan 8.280 nan 0.000 0.551 4 S N 0.863 116.631 115.700 0.114 0.000 2.556 4 S HA 0.601 5.071 4.470 0.000 0.000 0.271 4 S C -0.801 173.866 174.600 0.112 0.000 1.135 4 S CA -0.960 57.296 58.200 0.093 0.000 0.858 4 S CB 2.775 66.015 63.200 0.066 0.000 1.114 4 S HN 0.601 nan 8.310 nan 0.000 0.468 5 M N 2.256 121.936 119.600 0.133 0.000 2.321 5 M HA 0.640 5.120 4.480 0.000 0.000 0.315 5 M C -1.464 174.903 176.300 0.113 0.000 1.052 5 M CA -0.383 55.011 55.300 0.157 0.000 0.936 5 M CB 1.463 34.202 32.600 0.232 0.000 1.639 5 M HN 0.765 nan 8.290 nan 0.000 0.433 6 R N 3.791 124.278 120.500 -0.021 0.000 2.621 6 R HA 0.424 4.764 4.340 0.000 0.000 0.284 6 R C -2.101 173.842 176.300 -0.595 0.000 0.998 6 R CA -0.581 55.338 56.100 -0.302 0.000 0.895 6 R CB 1.865 31.867 30.300 -0.498 0.000 1.195 6 R HN 0.716 nan 8.270 nan 0.000 0.450 7 Y N 1.748 121.688 120.300 -0.599 0.000 2.352 7 Y HA 0.479 5.029 4.550 -0.000 0.000 0.339 7 Y C -0.282 174.952 175.900 -1.109 0.000 0.992 7 Y CA -0.578 57.049 58.100 -0.789 0.000 1.100 7 Y CB 1.477 39.489 38.460 -0.747 0.000 1.192 7 Y HN 0.363 nan 8.280 nan 0.000 0.458 8 F N 3.542 123.201 119.950 -0.484 0.000 2.482 8 F HA 0.573 5.100 4.527 0.000 0.000 0.331 8 F C -1.086 174.328 175.800 -0.644 0.000 1.115 8 F CA -1.220 56.546 58.000 -0.390 0.000 0.955 8 F CB 0.993 39.882 39.000 -0.185 0.000 1.136 8 F HN 0.211 nan 8.300 nan 0.000 0.452 9 F N 0.791 120.784 119.950 0.071 0.000 2.493 9 F HA 0.584 5.111 4.527 -0.000 0.000 0.329 9 F C -0.035 175.675 175.800 -0.151 0.000 1.126 9 F CA -0.839 57.107 58.000 -0.091 0.000 0.937 9 F CB 2.234 41.276 39.000 0.069 0.000 1.146 9 F HN 0.233 nan 8.300 nan 0.000 0.442 10 T N 1.519 116.006 114.554 -0.112 0.000 2.809 10 T HA 0.397 4.747 4.350 0.000 0.000 0.284 10 T C -0.726 173.925 174.700 -0.080 0.000 0.992 10 T CA -0.744 61.309 62.100 -0.080 0.000 0.957 10 T CB 1.401 70.230 68.868 -0.066 0.000 0.942 10 T HN 0.518 nan 8.240 nan 0.000 0.439 11 S N 3.261 118.959 115.700 -0.004 0.000 2.640 11 S HA 0.614 5.084 4.470 0.000 0.000 0.320 11 S C -0.733 173.940 174.600 0.123 0.000 1.097 11 S CA -0.565 57.704 58.200 0.116 0.000 1.092 11 S CB 0.288 63.559 63.200 0.117 0.000 0.988 11 S HN 0.465 nan 8.310 nan 0.000 0.470 12 V N 5.280 125.264 119.914 0.117 0.000 2.378 12 V HA 0.478 4.598 4.120 0.000 0.000 0.288 12 V C 0.457 176.614 176.094 0.105 0.000 1.016 12 V CA -0.910 61.445 62.300 0.092 0.000 0.840 12 V CB 1.228 33.079 31.823 0.046 0.000 0.994 12 V HN 0.991 nan 8.190 nan 0.000 0.431 13 S N 5.118 120.891 115.700 0.122 0.000 2.579 13 S HA 0.454 4.924 4.470 0.000 0.000 0.275 13 S C 0.085 174.734 174.600 0.081 0.000 1.345 13 S CA -0.530 57.740 58.200 0.117 0.000 1.031 13 S CB 0.536 63.828 63.200 0.153 0.000 0.892 13 S HN 0.747 nan 8.310 nan 0.000 0.529 14 R N 1.352 121.894 120.500 0.071 0.000 2.639 14 R HA 0.303 4.643 4.340 0.000 0.000 0.273 14 R C -3.081 173.246 176.300 0.045 0.000 1.732 14 R CA -1.637 54.492 56.100 0.048 0.000 1.586 14 R CB 0.838 31.163 30.300 0.042 0.000 1.263 14 R HN 0.449 nan 8.270 nan 0.000 0.615 15 P HA -0.067 nan 4.420 nan 0.000 0.261 15 P C 0.926 178.245 177.300 0.032 0.000 1.173 15 P CA 1.243 64.370 63.100 0.046 0.000 0.760 15 P CB 0.656 32.386 31.700 0.050 0.000 0.783 16 G N 3.320 112.137 108.800 0.029 0.000 2.168 16 G HA2 -0.331 3.629 3.960 0.000 0.000 0.263 16 G HA3 -0.331 3.629 3.960 0.000 0.000 0.263 16 G C 0.694 175.606 174.900 0.020 0.000 0.977 16 G CA 0.055 45.168 45.100 0.022 0.000 0.659 16 G HN 0.602 nan 8.290 nan 0.000 0.533 17 R N -0.514 120.001 120.500 0.024 0.000 2.600 17 R HA 0.479 4.819 4.340 0.000 0.000 0.392 17 R C 1.428 177.744 176.300 0.027 0.000 1.032 17 R CA 0.461 56.574 56.100 0.022 0.000 1.139 17 R CB 0.730 31.042 30.300 0.020 0.000 1.400 17 R HN 1.351 nan 8.270 nan 0.000 0.566 18 G N 1.563 110.380 108.800 0.029 0.000 2.496 18 G HA2 -0.282 3.678 3.960 0.000 0.000 0.243 18 G HA3 -0.282 3.678 3.960 0.000 0.000 0.243 18 G C -0.723 174.202 174.900 0.042 0.000 1.176 18 G CA -0.537 44.582 45.100 0.032 0.000 0.940 18 G HN 0.222 nan 8.290 nan 0.000 0.573 19 E N 2.865 123.092 120.200 0.047 0.000 2.392 19 E HA 0.508 4.858 4.350 0.000 0.000 0.264 19 E C -1.892 174.755 176.600 0.078 0.000 1.024 19 E CA -0.927 55.510 56.400 0.061 0.000 0.903 19 E CB 0.462 30.200 29.700 0.064 0.000 0.963 19 E HN 0.374 nan 8.360 nan 0.000 0.432 20 P HA 0.087 nan 4.420 nan 0.000 0.269 20 P C -0.642 176.748 177.300 0.150 0.000 1.209 20 P CA -0.348 62.825 63.100 0.121 0.000 0.776 20 P CB 0.531 32.318 31.700 0.146 0.000 0.876 21 R N 2.452 123.032 120.500 0.133 0.000 2.489 21 R HA 0.328 4.668 4.340 0.000 0.000 0.287 21 R C -1.301 175.141 176.300 0.237 0.000 1.053 21 R CA 0.238 56.423 56.100 0.143 0.000 1.036 21 R CB -0.770 29.575 30.300 0.075 0.000 0.966 21 R HN 0.424 nan 8.270 nan 0.000 0.432 22 F N 6.775 126.791 119.950 0.109 0.000 2.553 22 F HA 0.477 5.004 4.527 -0.000 0.000 0.335 22 F C -1.376 174.542 175.800 0.196 0.000 1.148 22 F CA -0.997 57.103 58.000 0.166 0.000 0.963 22 F CB 0.951 40.100 39.000 0.249 0.000 1.217 22 F HN 0.296 nan 8.300 nan 0.000 0.441 23 I N 5.498 125.830 120.570 -0.397 0.000 2.404 23 I HA 0.648 4.818 4.170 0.000 0.000 0.293 23 I C -0.277 175.539 176.117 -0.501 0.000 0.992 23 I CA -0.742 60.366 61.300 -0.320 0.000 1.149 23 I CB 1.224 39.125 38.000 -0.165 0.000 1.315 23 I HN 0.723 nan 8.210 nan 0.000 0.446 24 A N 6.698 129.345 122.820 -0.288 0.000 2.355 24 A HA 0.844 5.164 4.320 0.000 0.000 0.317 24 A C -0.657 176.832 177.584 -0.159 0.000 1.094 24 A CA -0.522 51.354 52.037 -0.268 0.000 0.764 24 A CB 1.833 20.808 19.000 -0.042 0.000 1.230 24 A HN 0.595 nan 8.150 nan 0.000 0.448 25 V N -0.345 119.450 119.914 -0.198 0.000 2.789 25 V HA 0.979 5.099 4.120 0.000 0.000 0.311 25 V C 0.063 176.061 176.094 -0.159 0.000 1.073 25 V CA -0.151 62.074 62.300 -0.125 0.000 0.921 25 V CB 1.499 33.321 31.823 -0.002 0.000 1.009 25 V HN 1.458 nan 8.190 nan 0.000 0.426 26 G N 1.982 110.544 108.800 -0.396 0.000 2.461 26 G HA2 0.695 4.655 3.960 0.000 0.000 0.323 26 G HA3 0.695 4.655 3.960 0.000 0.000 0.323 26 G C -1.910 172.776 174.900 -0.356 0.000 1.229 26 G CA -0.628 44.057 45.100 -0.692 0.000 0.941 26 G HN 0.678 nan 8.290 nan 0.000 0.477 27 Y N 0.512 120.813 120.300 0.003 0.000 2.462 27 Y HA 0.509 5.059 4.550 -0.000 0.000 0.346 27 Y C -0.082 176.005 175.900 0.312 0.000 0.976 27 Y CA -0.741 57.529 58.100 0.284 0.000 1.044 27 Y CB 2.900 41.518 38.460 0.263 0.000 1.230 27 Y HN 0.356 nan 8.280 nan 0.000 0.455 28 V N 4.589 124.774 119.914 0.453 0.000 2.357 28 V HA 0.264 4.384 4.120 0.000 0.000 0.284 28 V C -0.194 176.094 176.094 0.323 0.000 1.018 28 V CA -0.689 61.764 62.300 0.255 0.000 0.841 28 V CB 0.840 32.708 31.823 0.074 0.000 0.991 28 V HN 0.982 nan 8.190 nan 0.000 0.437 29 D N 3.382 123.935 120.400 0.256 0.000 3.771 29 D HA -0.243 4.397 4.640 0.000 0.000 0.145 29 D C 0.528 177.005 176.300 0.296 0.000 0.892 29 D CA 1.878 56.014 54.000 0.226 0.000 1.080 29 D CB -0.299 40.648 40.800 0.246 0.000 0.498 29 D HN 0.707 nan 8.370 nan 0.000 0.499 30 D N 0.787 121.399 120.400 0.353 0.000 2.491 30 D HA 0.166 4.806 4.640 0.000 0.000 0.228 30 D C -0.348 176.381 176.300 0.715 0.000 1.183 30 D CA 0.371 54.650 54.000 0.464 0.000 0.827 30 D CB 0.303 41.272 40.800 0.282 0.000 0.989 30 D HN 0.046 nan 8.370 nan 0.000 0.494 31 T N 0.883 115.825 114.554 0.645 0.000 2.833 31 T HA 0.150 4.500 4.350 0.000 0.000 0.297 31 T C -0.010 174.861 174.700 0.286 0.000 1.015 31 T CA -0.550 61.833 62.100 0.473 0.000 0.963 31 T CB 2.514 71.651 68.868 0.449 0.000 0.955 31 T HN -0.032 nan 8.240 nan 0.000 0.449 32 Q N 2.344 122.067 119.800 -0.129 0.000 2.364 32 Q HA 0.254 4.594 4.340 0.000 0.000 0.267 32 Q C -0.126 175.793 176.000 -0.134 0.000 0.999 32 Q CA 0.114 55.568 55.803 -0.582 0.000 0.886 32 Q CB 0.339 28.598 28.738 -0.800 0.000 1.243 32 Q HN 0.818 nan 8.270 nan 0.000 0.415 33 F N 1.841 121.584 119.950 -0.346 0.000 2.856 33 F HA 0.296 4.823 4.527 -0.000 0.000 0.338 33 F C -0.535 175.118 175.800 -0.245 0.000 1.005 33 F CA -0.329 57.436 58.000 -0.393 0.000 1.155 33 F CB 0.243 38.906 39.000 -0.562 0.000 1.010 33 F HN 0.192 nan 8.300 nan 0.000 0.587 34 V N 0.411 119.832 119.914 -0.821 0.000 3.159 34 V HA 0.858 4.978 4.120 0.000 0.000 0.308 34 V C -0.798 175.121 176.094 -0.290 0.000 1.190 34 V CA -1.090 60.950 62.300 -0.433 0.000 1.037 34 V CB 1.942 33.531 31.823 -0.390 0.000 1.060 34 V HN 0.637 nan 8.190 nan 0.000 0.437 35 R N 1.418 121.858 120.500 -0.099 0.000 2.734 35 R HA 0.837 5.177 4.340 0.000 0.000 0.271 35 R C -2.358 174.010 176.300 0.113 0.000 1.021 35 R CA -0.701 55.372 56.100 -0.046 0.000 0.893 35 R CB 2.186 32.430 30.300 -0.095 0.000 1.244 35 R HN 0.976 nan 8.270 nan 0.000 0.464 36 F N 1.414 121.341 119.950 -0.039 0.000 2.588 36 F HA 0.397 4.924 4.527 0.000 0.000 0.318 36 F C -1.920 173.891 175.800 0.019 0.000 1.155 36 F CA -0.585 57.434 58.000 0.032 0.000 0.967 36 F CB 2.334 41.417 39.000 0.140 0.000 1.236 36 F HN 0.714 nan 8.300 nan 0.000 0.455 37 D N 2.930 122.928 120.400 -0.669 0.000 2.549 37 D HA 0.220 4.860 4.640 0.000 0.000 0.251 37 D C 0.619 176.559 176.300 -0.600 0.000 1.153 37 D CA 0.012 53.752 54.000 -0.434 0.000 0.861 37 D CB 2.109 42.759 40.800 -0.249 0.000 1.207 37 D HN 0.519 nan 8.370 nan 0.000 0.543 38 S N 2.586 118.144 115.700 -0.235 0.000 2.419 38 S HA -0.173 4.297 4.470 0.000 0.000 0.233 38 S C 0.961 175.520 174.600 -0.070 0.000 1.016 38 S CA 0.855 59.027 58.200 -0.046 0.000 0.974 38 S CB 0.026 63.392 63.200 0.276 0.000 0.786 38 S HN 0.405 nan 8.310 nan 0.000 0.492 39 D N 2.113 122.468 120.400 -0.076 0.000 2.349 39 D HA 0.423 5.063 4.640 0.000 0.000 0.224 39 D C 0.776 177.023 176.300 -0.089 0.000 1.029 39 D CA 0.551 54.518 54.000 -0.056 0.000 0.879 39 D CB -0.032 40.747 40.800 -0.035 0.000 0.906 39 D HN 0.613 nan 8.370 nan 0.000 0.528 40 A N 0.239 122.967 122.820 -0.154 0.000 2.332 40 A HA 0.571 4.891 4.320 0.000 0.000 0.258 40 A C 1.486 179.002 177.584 -0.114 0.000 1.087 40 A CA 0.217 52.166 52.037 -0.147 0.000 0.802 40 A CB 0.749 19.627 19.000 -0.204 0.000 1.042 40 A HN 0.119 nan 8.150 nan 0.000 0.489 41 A N 0.629 123.399 122.820 -0.084 0.000 1.929 41 A HA 0.009 4.329 4.320 0.000 0.000 0.216 41 A C 2.410 179.966 177.584 -0.047 0.000 1.176 41 A CA 2.019 54.023 52.037 -0.055 0.000 0.628 41 A CB -1.141 17.832 19.000 -0.045 0.000 0.816 41 A HN 1.625 nan 8.150 nan 0.000 0.444 42 S N -1.539 114.122 115.700 -0.064 0.000 2.370 42 S HA -0.238 4.232 4.470 0.000 0.000 0.226 42 S C 0.968 175.570 174.600 0.004 0.000 1.033 42 S CA 1.428 59.604 58.200 -0.040 0.000 1.011 42 S CB -0.385 62.777 63.200 -0.062 0.000 0.852 42 S HN 0.555 nan 8.310 nan 0.000 0.457 43 Q N 0.196 119.989 119.800 -0.012 0.000 2.494 43 Q HA -0.125 4.215 4.340 0.000 0.000 0.272 43 Q C -0.513 175.675 176.000 0.314 0.000 1.145 43 Q CA 1.018 56.901 55.803 0.134 0.000 0.943 43 Q CB -1.690 27.131 28.738 0.138 0.000 1.338 43 Q HN 0.779 nan 8.270 nan 0.000 0.492 44 R N -0.615 120.030 120.500 0.241 0.000 2.795 44 R HA 0.582 4.922 4.340 0.000 0.000 0.275 44 R C 0.029 176.546 176.300 0.361 0.000 0.981 44 R CA -1.236 55.031 56.100 0.279 0.000 0.917 44 R CB 1.037 31.404 30.300 0.111 0.000 1.202 44 R HN 0.073 nan 8.270 nan 0.000 0.469 45 M N 1.926 121.752 119.600 0.377 0.000 2.248 45 M HA 0.054 4.534 4.480 0.000 0.000 0.345 45 M C -0.741 175.654 176.300 0.160 0.000 1.243 45 M CA 1.212 56.728 55.300 0.360 0.000 1.090 45 M CB 0.358 33.188 32.600 0.384 0.000 1.683 45 M HN 0.399 nan 8.290 nan 0.000 0.450 46 E N 6.321 126.544 120.200 0.039 0.000 2.266 46 E HA 0.497 4.847 4.350 0.000 0.000 0.268 46 E C -2.566 173.906 176.600 -0.214 0.000 0.879 46 E CA -2.163 54.080 56.400 -0.262 0.000 0.762 46 E CB 1.336 30.916 29.700 -0.201 0.000 1.199 46 E HN 0.473 nan 8.360 nan 0.000 0.422 47 P HA 0.075 nan 4.420 nan 0.000 0.271 47 P C -0.180 177.031 177.300 -0.148 0.000 1.216 47 P CA -0.180 62.861 63.100 -0.099 0.000 0.776 47 P CB 0.912 32.521 31.700 -0.152 0.000 0.881 48 R N 0.667 121.073 120.500 -0.156 0.000 2.549 48 R HA 0.467 4.807 4.340 0.000 0.000 0.361 48 R C 0.078 176.253 176.300 -0.208 0.000 0.969 48 R CA -0.260 55.732 56.100 -0.180 0.000 1.158 48 R CB 0.736 30.918 30.300 -0.197 0.000 1.456 48 R HN 0.542 nan 8.270 nan 0.000 0.540 49 A N 0.928 123.565 122.820 -0.304 0.000 2.449 49 A HA 0.634 4.954 4.320 0.000 0.000 0.302 49 A C -2.237 175.074 177.584 -0.454 0.000 1.048 49 A CA -1.335 50.432 52.037 -0.451 0.000 0.708 49 A CB 1.983 20.472 19.000 -0.852 0.000 1.274 49 A HN -0.200 nan 8.150 nan 0.000 0.410 50 P HA -0.137 nan 4.420 nan 0.000 0.216 50 P C 1.193 178.460 177.300 -0.055 0.000 1.150 50 P CA 1.551 64.589 63.100 -0.104 0.000 0.837 50 P CB -0.032 31.675 31.700 0.012 0.000 0.786 51 W N -1.525 119.800 121.300 0.041 0.000 3.077 51 W HA 0.244 4.904 4.660 -0.000 0.000 0.245 51 W C 0.766 177.312 176.519 0.045 0.000 1.316 51 W CA -0.153 57.213 57.345 0.035 0.000 1.537 51 W CB -0.861 28.605 29.460 0.010 0.000 1.131 51 W HN -0.043 nan 8.180 nan 0.000 0.695 52 I N 0.641 121.093 120.570 -0.196 0.000 4.227 52 I HA 0.090 4.260 4.170 0.000 0.000 0.334 52 I C 2.050 178.285 176.117 0.198 0.000 1.341 52 I CA 0.442 61.699 61.300 -0.071 0.000 1.123 52 I CB 0.091 37.924 38.000 -0.278 0.000 1.097 52 I HN -0.221 nan 8.210 nan 0.000 0.399 53 E N 0.274 120.561 120.200 0.144 0.000 2.153 53 E HA -0.172 4.178 4.350 0.000 0.000 0.194 53 E C 0.934 177.695 176.600 0.268 0.000 0.988 53 E CA 0.878 57.394 56.400 0.194 0.000 0.811 53 E CB 0.102 29.829 29.700 0.044 0.000 0.746 53 E HN 0.449 nan 8.360 nan 0.000 0.466 54 Q N 0.590 120.513 119.800 0.206 0.000 2.246 54 Q HA 0.103 4.443 4.340 0.000 0.000 0.202 54 Q C -0.298 175.814 176.000 0.187 0.000 0.883 54 Q CA 0.137 56.051 55.803 0.185 0.000 0.952 54 Q CB 0.474 29.289 28.738 0.127 0.000 1.078 54 Q HN 0.129 nan 8.270 nan 0.000 0.493 55 E N 0.786 121.095 120.200 0.182 0.000 2.392 55 E HA 0.257 4.607 4.350 0.000 0.000 0.264 55 E C 0.368 177.073 176.600 0.174 0.000 1.024 55 E CA 0.136 56.551 56.400 0.024 0.000 0.903 55 E CB 0.534 29.956 29.700 -0.464 0.000 0.963 55 E HN 0.296 nan 8.360 nan 0.000 0.432 56 G N 3.977 112.873 108.800 0.160 0.000 2.732 56 G HA2 0.024 3.984 3.960 0.000 0.000 0.244 56 G HA3 0.024 3.984 3.960 0.000 0.000 0.244 56 G C -1.446 173.645 174.900 0.320 0.000 1.226 56 G CA -0.649 44.584 45.100 0.221 0.000 0.860 56 G HN 0.587 nan 8.290 nan 0.000 0.583 57 P HA -0.127 nan 4.420 nan 0.000 0.220 57 P C 1.336 178.779 177.300 0.238 0.000 1.148 57 P CA 0.947 64.227 63.100 0.299 0.000 0.803 57 P CB 0.244 32.060 31.700 0.193 0.000 0.782 58 E N -0.146 120.162 120.200 0.181 0.000 2.077 58 E HA -0.215 4.135 4.350 0.000 0.000 0.193 58 E C 2.044 178.705 176.600 0.102 0.000 0.989 58 E CA 1.121 57.599 56.400 0.129 0.000 0.800 58 E CB -0.747 29.025 29.700 0.119 0.000 0.746 58 E HN 0.216 nan 8.360 nan 0.000 0.452 59 Y N -0.362 119.921 120.300 -0.029 0.000 2.097 59 Y HA -0.247 4.303 4.550 -0.000 0.000 0.282 59 Y C 2.119 177.895 175.900 -0.206 0.000 1.152 59 Y CA 2.457 60.440 58.100 -0.196 0.000 1.136 59 Y CB -0.768 37.478 38.460 -0.356 0.000 0.975 59 Y HN 0.059 nan 8.280 nan 0.000 0.498 60 W N 0.630 122.053 121.300 0.205 0.000 2.388 60 W HA -0.138 4.522 4.660 0.000 0.000 0.294 60 W C 2.126 178.643 176.519 -0.003 0.000 1.212 60 W CA 0.892 58.299 57.345 0.104 0.000 1.271 60 W CB -0.334 29.225 29.460 0.165 0.000 1.126 60 W HN 0.060 nan 8.180 nan 0.000 0.535 61 D N -0.454 120.079 120.400 0.221 0.000 2.117 61 D HA -0.135 4.505 4.640 0.000 0.000 0.197 61 D C 2.380 178.692 176.300 0.020 0.000 0.987 61 D CA 1.832 55.900 54.000 0.114 0.000 0.829 61 D CB -1.061 39.795 40.800 0.093 0.000 0.961 61 D HN 0.198 nan 8.370 nan 0.000 0.460 62 G N 0.758 109.524 108.800 -0.057 0.000 2.402 62 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 62 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 62 G C 1.510 176.295 174.900 -0.192 0.000 1.162 62 G CA 0.404 45.423 45.100 -0.134 0.000 0.777 62 G HN 0.134 nan 8.290 nan 0.000 0.539 63 E N 0.509 120.536 120.200 -0.288 0.000 2.150 63 E HA -0.064 4.286 4.350 0.000 0.000 0.193 63 E C 2.709 179.246 176.600 -0.104 0.000 0.985 63 E CA 1.082 57.324 56.400 -0.263 0.000 0.814 63 E CB -0.704 28.778 29.700 -0.363 0.000 0.752 63 E HN 0.306 nan 8.360 nan 0.000 0.466 64 T N 1.204 115.756 114.554 -0.004 0.000 2.777 64 T HA -0.143 4.207 4.350 0.000 0.000 0.266 64 T C 1.932 176.595 174.700 -0.061 0.000 1.040 64 T CA 1.405 63.520 62.100 0.025 0.000 1.141 64 T CB -0.043 68.894 68.868 0.115 0.000 0.868 64 T HN 0.174 nan 8.240 nan 0.000 0.444 65 R N 1.198 121.668 120.500 -0.050 0.000 2.070 65 R HA -0.090 4.250 4.340 0.000 0.000 0.233 65 R C 2.248 178.496 176.300 -0.086 0.000 1.137 65 R CA 1.615 57.679 56.100 -0.060 0.000 0.945 65 R CB -0.110 30.164 30.300 -0.044 0.000 0.845 65 R HN 0.281 nan 8.270 nan 0.000 0.430 66 K N -0.041 120.300 120.400 -0.098 0.000 2.097 66 K HA -0.089 4.231 4.320 0.000 0.000 0.206 66 K C 2.002 178.567 176.600 -0.058 0.000 1.049 66 K CA 1.266 57.513 56.287 -0.065 0.000 0.933 66 K CB -0.183 32.262 32.500 -0.093 0.000 0.717 66 K HN 0.079 nan 8.250 nan 0.000 0.442 67 V N 1.491 121.287 119.914 -0.197 0.000 2.626 67 V HA -0.226 3.894 4.120 0.000 0.000 0.252 67 V C 1.749 177.640 176.094 -0.339 0.000 1.067 67 V CA 1.728 63.866 62.300 -0.270 0.000 1.081 67 V CB -0.157 31.476 31.823 -0.317 0.000 0.686 67 V HN 0.215 nan 8.190 nan 0.000 0.468 68 K N -0.103 120.097 120.400 -0.334 0.000 2.103 68 K HA 0.024 4.344 4.320 0.000 0.000 0.204 68 K C 2.208 178.686 176.600 -0.204 0.000 1.052 68 K CA 1.310 57.417 56.287 -0.300 0.000 0.945 68 K CB -0.388 32.011 32.500 -0.169 0.000 0.722 68 K HN 0.540 nan 8.250 nan 0.000 0.443 69 A N 0.474 123.222 122.820 -0.121 0.000 1.930 69 A HA -0.187 4.133 4.320 0.000 0.000 0.217 69 A C 1.629 179.129 177.584 -0.140 0.000 1.175 69 A CA 1.548 53.521 52.037 -0.106 0.000 0.627 69 A CB -0.697 18.259 19.000 -0.075 0.000 0.815 69 A HN 0.270 nan 8.150 nan 0.000 0.443 70 H N -0.689 118.229 119.070 -0.255 0.000 2.319 70 H HA -0.092 4.463 4.556 -0.000 0.000 0.299 70 H C 2.647 177.742 175.328 -0.389 0.000 1.092 70 H CA 1.701 57.587 56.048 -0.270 0.000 1.302 70 H CB -0.294 29.372 29.762 -0.160 0.000 1.373 70 H HN 0.492 nan 8.280 nan 0.000 0.497 71 S N -0.327 115.007 115.700 -0.609 0.000 2.359 71 S HA -0.206 4.264 4.470 0.000 0.000 0.224 71 S C 2.033 176.404 174.600 -0.381 0.000 1.035 71 S CA 1.292 58.870 58.200 -1.037 0.000 1.018 71 S CB -0.041 62.610 63.200 -0.915 0.000 0.876 71 S HN 0.375 nan 8.310 nan 0.000 0.448 72 Q N 0.426 120.078 119.800 -0.247 0.000 2.119 72 Q HA -0.043 4.297 4.340 0.000 0.000 0.201 72 Q C 2.364 178.296 176.000 -0.113 0.000 0.972 72 Q CA 1.660 57.381 55.803 -0.137 0.000 0.847 72 Q CB -1.399 27.271 28.738 -0.112 0.000 0.903 72 Q HN 0.571 nan 8.270 nan 0.000 0.433 73 T N 0.146 114.602 114.554 -0.162 0.000 2.708 73 T HA -0.143 4.207 4.350 0.000 0.000 0.266 73 T C 1.615 176.249 174.700 -0.110 0.000 1.037 73 T CA 1.620 63.617 62.100 -0.171 0.000 1.146 73 T CB -0.340 68.359 68.868 -0.281 0.000 0.865 73 T HN 0.465 nan 8.240 nan 0.000 0.435 74 H N 0.329 119.389 119.070 -0.017 0.000 2.353 74 H HA 0.048 4.604 4.556 0.000 0.000 0.300 74 H C 2.597 177.964 175.328 0.065 0.000 1.090 74 H CA 1.373 57.476 56.048 0.091 0.000 1.327 74 H CB 0.024 29.909 29.762 0.204 0.000 1.383 74 H HN 0.123 nan 8.280 nan 0.000 0.508 75 R N 0.460 121.042 120.500 0.136 0.000 2.105 75 R HA -0.142 4.198 4.340 0.000 0.000 0.239 75 R C 1.860 178.187 176.300 0.044 0.000 1.135 75 R CA 1.504 57.655 56.100 0.085 0.000 0.967 75 R CB -0.159 30.162 30.300 0.036 0.000 0.861 75 R HN 0.171 nan 8.270 nan 0.000 0.442 76 V N 1.047 120.966 119.914 0.008 0.000 2.379 76 V HA -0.185 3.935 4.120 0.000 0.000 0.245 76 V C 1.642 177.710 176.094 -0.043 0.000 1.044 76 V CA 1.837 64.120 62.300 -0.028 0.000 1.036 76 V CB -0.444 31.349 31.823 -0.050 0.000 0.664 76 V HN 0.329 nan 8.190 nan 0.000 0.453 77 D N 0.450 120.839 120.400 -0.019 0.000 2.133 77 D HA -0.174 4.466 4.640 0.000 0.000 0.195 77 D C 2.142 178.410 176.300 -0.053 0.000 0.997 77 D CA 1.277 55.251 54.000 -0.044 0.000 0.840 77 D CB -0.294 40.527 40.800 0.034 0.000 0.947 77 D HN 0.333 nan 8.370 nan 0.000 0.452 78 L N 0.535 121.786 121.223 0.046 0.000 2.042 78 L HA -0.140 4.200 4.340 0.000 0.000 0.210 78 L C 2.580 179.438 176.870 -0.020 0.000 1.076 78 L CA 1.548 56.431 54.840 0.071 0.000 0.749 78 L CB -0.677 41.462 42.059 0.133 0.000 0.893 78 L HN 0.102 nan 8.230 nan 0.000 0.432 79 G N -0.988 107.782 108.800 -0.049 0.000 2.414 79 G HA2 -0.233 3.727 3.960 0.000 0.000 0.215 79 G HA3 -0.233 3.727 3.960 0.000 0.000 0.215 79 G C 1.539 176.325 174.900 -0.191 0.000 1.188 79 G CA 1.192 46.238 45.100 -0.089 0.000 0.783 79 G HN 0.300 nan 8.290 nan 0.000 0.537 80 T N 1.554 115.948 114.554 -0.266 0.000 2.699 80 T HA -0.113 4.237 4.350 0.000 0.000 0.268 80 T C 2.412 176.694 174.700 -0.696 0.000 1.036 80 T CA 1.195 62.991 62.100 -0.506 0.000 1.147 80 T CB -0.247 68.319 68.868 -0.503 0.000 0.862 80 T HN 0.139 nan 8.240 nan 0.000 0.446 81 L N 0.125 121.061 121.223 -0.477 0.000 2.093 81 L HA 0.018 4.358 4.340 0.000 0.000 0.208 81 L C 2.915 179.662 176.870 -0.206 0.000 1.085 81 L CA 1.006 55.586 54.840 -0.434 0.000 0.755 81 L CB -0.430 41.154 42.059 -0.791 0.000 0.904 81 L HN 0.118 nan 8.230 nan 0.000 0.435 82 R N 0.158 120.557 120.500 -0.168 0.000 2.105 82 R HA -0.159 4.181 4.340 0.000 0.000 0.239 82 R C 2.175 178.441 176.300 -0.056 0.000 1.135 82 R CA 1.567 57.615 56.100 -0.086 0.000 0.967 82 R CB -0.404 29.851 30.300 -0.076 0.000 0.861 82 R HN 0.439 nan 8.270 nan 0.000 0.442 83 G N -0.700 108.013 108.800 -0.145 0.000 2.394 83 G HA2 -0.234 3.726 3.960 0.000 0.000 0.215 83 G HA3 -0.234 3.726 3.960 0.000 0.000 0.215 83 G C 0.960 175.817 174.900 -0.070 0.000 1.165 83 G CA 0.249 45.273 45.100 -0.127 0.000 0.784 83 G HN 0.265 nan 8.290 nan 0.000 0.535 84 Y N -0.046 120.145 120.300 -0.181 0.000 2.193 84 Y HA -0.083 4.467 4.550 -0.000 0.000 0.285 84 Y C 1.883 177.542 175.900 -0.402 0.000 1.166 84 Y CA 0.381 58.277 58.100 -0.340 0.000 1.181 84 Y CB -0.527 37.623 38.460 -0.516 0.000 0.976 84 Y HN 0.329 nan 8.280 nan 0.000 0.520 85 Y N -1.053 119.304 120.300 0.094 0.000 2.507 85 Y HA 0.188 4.738 4.550 -0.000 0.000 0.254 85 Y C 0.582 176.514 175.900 0.053 0.000 1.171 85 Y CA -0.680 57.467 58.100 0.079 0.000 1.238 85 Y CB -0.609 37.916 38.460 0.109 0.000 1.148 85 Y HN 0.039 nan 8.280 nan 0.000 0.525 86 N N 1.332 120.109 118.700 0.128 0.000 2.727 86 N HA -0.238 4.502 4.740 0.000 0.000 0.249 86 N C -0.634 174.933 175.510 0.096 0.000 1.048 86 N CA 0.456 53.557 53.050 0.085 0.000 0.714 86 N CB -0.563 37.967 38.487 0.072 0.000 0.959 86 N HN 0.492 nan 8.380 nan 0.000 0.544 87 Q N -0.278 119.578 119.800 0.095 0.000 2.221 87 Q HA 0.454 4.794 4.340 0.000 0.000 0.242 87 Q C 0.296 176.339 176.000 0.073 0.000 0.940 87 Q CA -0.552 55.306 55.803 0.091 0.000 0.896 87 Q CB 1.420 30.186 28.738 0.046 0.000 1.226 87 Q HN 0.257 nan 8.270 nan 0.000 0.463 88 S N 0.177 115.936 115.700 0.099 0.000 2.589 88 S HA -0.047 4.423 4.470 0.000 0.000 0.265 88 S C 0.643 175.299 174.600 0.094 0.000 1.342 88 S CA -0.151 58.099 58.200 0.083 0.000 1.005 88 S CB 0.791 64.039 63.200 0.080 0.000 0.909 88 S HN 0.750 nan 8.310 nan 0.000 0.555 89 E N 1.437 121.678 120.200 0.068 0.000 2.489 89 E HA 0.223 4.573 4.350 0.000 0.000 0.193 89 E C 1.327 177.973 176.600 0.077 0.000 1.057 89 E CA 0.401 56.842 56.400 0.069 0.000 0.866 89 E CB -0.219 29.507 29.700 0.042 0.000 0.916 89 E HN 0.713 nan 8.360 nan 0.000 0.500 90 A N 0.208 123.073 122.820 0.076 0.000 2.178 90 A HA 0.252 4.572 4.320 0.000 0.000 0.211 90 A C 1.177 178.797 177.584 0.060 0.000 1.157 90 A CA 0.498 52.569 52.037 0.058 0.000 0.780 90 A CB 0.190 19.216 19.000 0.042 0.000 0.828 90 A HN 0.228 nan 8.150 nan 0.000 0.476 91 G N -0.520 108.342 108.800 0.103 0.000 2.389 91 G HA2 0.432 4.392 3.960 0.000 0.000 0.317 91 G HA3 0.432 4.392 3.960 0.000 0.000 0.317 91 G C -0.254 174.672 174.900 0.042 0.000 1.137 91 G CA 0.010 45.139 45.100 0.049 0.000 0.870 91 G HN 0.151 nan 8.290 nan 0.000 0.496 92 S N 0.551 116.183 115.700 -0.113 0.000 2.523 92 S HA 0.487 4.957 4.470 0.000 0.000 0.275 92 S C -0.438 173.967 174.600 -0.325 0.000 1.281 92 S CA -0.481 57.662 58.200 -0.094 0.000 1.050 92 S CB 0.133 63.286 63.200 -0.077 0.000 0.937 92 S HN 0.608 nan 8.310 nan 0.000 0.492 93 H N 1.141 120.202 119.070 -0.016 0.000 2.797 93 H HA 0.524 5.080 4.556 0.000 0.000 0.372 93 H C -0.534 174.760 175.328 -0.057 0.000 1.168 93 H CA -0.560 55.436 56.048 -0.087 0.000 1.163 93 H CB 1.955 31.679 29.762 -0.063 0.000 1.778 93 H HN 0.486 nan 8.280 nan 0.000 0.551 94 T N 1.834 116.370 114.554 -0.029 0.000 2.792 94 T HA 0.447 4.797 4.350 0.000 0.000 0.280 94 T C -0.696 174.060 174.700 0.094 0.000 0.990 94 T CA -0.713 61.398 62.100 0.018 0.000 0.960 94 T CB 0.944 69.794 68.868 -0.030 0.000 0.939 94 T HN 0.197 nan 8.240 nan 0.000 0.439 95 V N 4.059 124.093 119.914 0.199 0.000 2.417 95 V HA 0.465 4.585 4.120 0.000 0.000 0.291 95 V C -0.247 175.969 176.094 0.204 0.000 1.024 95 V CA -0.759 61.722 62.300 0.302 0.000 0.861 95 V CB 1.629 33.696 31.823 0.406 0.000 0.985 95 V HN 0.824 nan 8.190 nan 0.000 0.436 96 Q N 3.501 123.442 119.800 0.235 0.000 2.377 96 Q HA 0.697 5.037 4.340 0.000 0.000 0.271 96 Q C -0.707 175.389 176.000 0.160 0.000 1.077 96 Q CA -0.749 55.155 55.803 0.169 0.000 0.820 96 Q CB 3.157 31.975 28.738 0.134 0.000 1.347 96 Q HN 0.654 nan 8.270 nan 0.000 0.444 97 R N 2.332 122.905 120.500 0.123 0.000 2.621 97 R HA 0.594 4.934 4.340 0.000 0.000 0.284 97 R C -1.705 174.698 176.300 0.172 0.000 0.998 97 R CA -0.558 55.491 56.100 -0.085 0.000 0.895 97 R CB 1.657 31.837 30.300 -0.200 0.000 1.195 97 R HN 0.612 nan 8.270 nan 0.000 0.450 98 M N 4.947 124.594 119.600 0.079 0.000 2.446 98 M HA 0.385 4.865 4.480 0.000 0.000 0.294 98 M C -2.100 174.305 176.300 0.174 0.000 1.158 98 M CA -0.634 54.716 55.300 0.083 0.000 0.899 98 M CB 1.980 34.655 32.600 0.124 0.000 1.687 98 M HN 0.727 nan 8.290 nan 0.000 0.455 99 Y N 1.194 121.622 120.300 0.214 0.000 2.609 99 Y HA 0.917 5.467 4.550 0.000 0.000 0.336 99 Y C -0.625 175.493 175.900 0.363 0.000 1.129 99 Y CA -0.472 57.838 58.100 0.351 0.000 1.040 99 Y CB 1.028 39.794 38.460 0.510 0.000 1.310 99 Y HN 0.994 nan 8.280 nan 0.000 0.460 100 G N -0.541 108.696 108.800 0.728 0.000 2.327 100 G HA2 0.478 4.438 3.960 0.000 0.000 0.291 100 G HA3 0.478 4.438 3.960 0.000 0.000 0.291 100 G C -1.612 173.608 174.900 0.533 0.000 1.290 100 G CA -0.429 45.020 45.100 0.581 0.000 0.857 100 G HN 1.654 nan 8.290 nan 0.000 0.520 101 c N -0.956 117.879 118.600 0.391 0.000 2.994 101 c HA 0.903 5.473 4.570 0.000 0.000 0.304 101 c C -1.256 172.955 174.090 0.202 0.000 1.273 101 c CA -1.240 55.280 56.329 0.317 0.000 1.537 101 c CB 1.703 44.391 42.510 0.295 0.000 2.001 101 c HN 0.712 nan 8.230 nan 0.000 0.471 102 D N 1.047 121.486 120.400 0.065 0.000 2.256 102 D HA 0.664 5.304 4.640 0.000 0.000 0.246 102 D C -0.196 176.035 176.300 -0.115 0.000 1.042 102 D CA -0.065 53.935 54.000 0.000 0.000 0.841 102 D CB 2.087 42.899 40.800 0.021 0.000 1.223 102 D HN 0.908 nan 8.370 nan 0.000 0.470 103 V N -1.114 118.784 119.914 -0.026 0.000 2.914 103 V HA 0.965 5.085 4.120 0.000 0.000 0.314 103 V C 0.573 176.698 176.094 0.051 0.000 1.084 103 V CA -0.792 61.512 62.300 0.007 0.000 0.963 103 V CB 1.568 33.422 31.823 0.052 0.000 1.025 103 V HN 0.483 nan 8.190 nan 0.000 0.432 104 G N 1.173 110.022 108.800 0.082 0.000 2.535 104 G HA2 0.383 4.343 3.960 0.000 0.000 0.282 104 G HA3 0.383 4.343 3.960 0.000 0.000 0.282 104 G C 0.794 175.818 174.900 0.206 0.000 1.350 104 G CA 0.154 45.311 45.100 0.094 0.000 1.039 104 G HN 0.973 nan 8.290 nan 0.000 0.509 105 S N 0.226 116.018 115.700 0.153 0.000 2.419 105 S HA -0.120 4.350 4.470 0.000 0.000 0.233 105 S C 1.711 176.438 174.600 0.213 0.000 1.016 105 S CA 1.621 59.938 58.200 0.196 0.000 0.974 105 S CB -0.193 63.057 63.200 0.084 0.000 0.786 105 S HN 0.746 nan 8.310 nan 0.000 0.492 106 D N -1.357 119.140 120.400 0.160 0.000 2.328 106 D HA -0.044 4.596 4.640 0.000 0.000 0.226 106 D C -0.145 176.298 176.300 0.238 0.000 1.066 106 D CA -0.170 53.881 54.000 0.085 0.000 0.861 106 D CB -0.505 40.325 40.800 0.050 0.000 0.912 106 D HN 0.344 nan 8.370 nan 0.000 0.521 107 W N 0.925 122.254 121.300 0.048 0.000 3.207 107 W HA -0.263 4.397 4.660 -0.000 0.000 0.291 107 W C -0.223 176.323 176.519 0.045 0.000 1.105 107 W CA -0.459 56.914 57.345 0.046 0.000 0.612 107 W CB -2.413 27.052 29.460 0.008 0.000 2.140 107 W HN 0.113 nan 8.180 nan 0.000 1.420 108 R N 0.419 121.066 120.500 0.245 0.000 2.459 108 R HA 0.383 4.723 4.340 0.000 0.000 0.281 108 R C 0.325 176.732 176.300 0.177 0.000 1.050 108 R CA -1.034 55.178 56.100 0.186 0.000 1.055 108 R CB 0.433 30.816 30.300 0.138 0.000 1.045 108 R HN -0.087 nan 8.270 nan 0.000 0.495 109 F N 2.371 122.352 119.950 0.051 0.000 2.623 109 F HA -0.137 4.391 4.527 0.000 0.000 0.383 109 F C 0.369 176.187 175.800 0.031 0.000 1.077 109 F CA 0.253 58.274 58.000 0.034 0.000 1.268 109 F CB 0.459 39.467 39.000 0.013 0.000 1.053 109 F HN 0.361 nan 8.300 nan 0.000 0.571 110 L N 5.548 126.329 121.223 -0.737 0.000 2.453 110 L HA 0.386 4.726 4.340 0.000 0.000 0.190 110 L C 0.316 176.634 176.870 -0.919 0.000 1.093 110 L CA 0.840 55.335 54.840 -0.575 0.000 0.834 110 L CB -0.380 41.511 42.059 -0.279 0.000 1.090 110 L HN 0.597 nan 8.230 nan 0.000 0.489 111 R N -1.959 117.867 120.500 -1.122 0.000 2.739 111 R HA 0.660 5.000 4.340 0.000 0.000 0.271 111 R C -0.816 175.158 176.300 -0.543 0.000 1.010 111 R CA -0.531 55.119 56.100 -0.750 0.000 0.897 111 R CB 1.441 31.458 30.300 -0.471 0.000 1.236 111 R HN 0.102 nan 8.270 nan 0.000 0.466 112 G N 0.629 109.309 108.800 -0.200 0.000 2.519 112 G HA2 0.682 4.642 3.960 0.000 0.000 0.307 112 G HA3 0.682 4.642 3.960 0.000 0.000 0.307 112 G C -1.698 173.058 174.900 -0.240 0.000 1.266 112 G CA -0.393 44.742 45.100 0.058 0.000 0.970 112 G HN 0.340 nan 8.290 nan 0.000 0.481 113 Y N -0.881 119.583 120.300 0.274 0.000 2.545 113 Y HA 0.670 5.220 4.550 0.000 0.000 0.348 113 Y C -0.307 175.847 175.900 0.423 0.000 1.002 113 Y CA -0.927 57.342 58.100 0.282 0.000 1.039 113 Y CB 2.946 41.543 38.460 0.228 0.000 1.271 113 Y HN 0.796 nan 8.280 nan 0.000 0.467 114 H N 1.607 120.952 119.070 0.458 0.000 3.298 114 H HA 0.368 4.924 4.556 0.000 0.000 0.328 114 H C -1.689 173.964 175.328 0.543 0.000 1.278 114 H CA -0.511 55.831 56.048 0.492 0.000 1.609 114 H CB 0.744 30.756 29.762 0.417 0.000 2.082 114 H HN 0.694 nan 8.280 nan 0.000 0.465 115 Q N 3.351 123.277 119.800 0.211 0.000 2.501 115 Q HA 0.432 4.772 4.340 0.000 0.000 0.288 115 Q C -1.630 174.500 176.000 0.218 0.000 1.051 115 Q CA -1.190 54.822 55.803 0.348 0.000 0.788 115 Q CB 2.616 31.566 28.738 0.353 0.000 1.469 115 Q HN 0.417 nan 8.270 nan 0.000 0.416 116 Y N -0.579 119.920 120.300 0.333 0.000 2.545 116 Y HA 0.785 5.335 4.550 -0.000 0.000 0.348 116 Y C -0.751 175.354 175.900 0.342 0.000 1.002 116 Y CA -0.574 57.733 58.100 0.345 0.000 1.039 116 Y CB 2.890 41.594 38.460 0.407 0.000 1.271 116 Y HN 0.902 nan 8.280 nan 0.000 0.467 117 A N 1.851 124.946 122.820 0.459 0.000 2.449 117 A HA 0.660 4.980 4.320 0.000 0.000 0.302 117 A C -2.493 175.320 177.584 0.382 0.000 1.048 117 A CA -0.627 51.636 52.037 0.377 0.000 0.708 117 A CB 1.044 20.191 19.000 0.244 0.000 1.274 117 A HN 0.613 nan 8.150 nan 0.000 0.410 118 Y N 1.647 122.056 120.300 0.181 0.000 2.328 118 Y HA 0.406 4.956 4.550 0.000 0.000 0.336 118 Y C -0.120 175.816 175.900 0.060 0.000 0.960 118 Y CA -0.879 57.270 58.100 0.081 0.000 1.134 118 Y CB 0.995 39.446 38.460 -0.015 0.000 1.166 118 Y HN 0.883 nan 8.280 nan 0.000 0.464 119 D N 4.734 124.903 120.400 -0.384 0.000 2.686 119 D HA -0.198 4.442 4.640 0.000 0.000 0.235 119 D C 1.192 177.425 176.300 -0.111 0.000 1.160 119 D CA 1.851 55.670 54.000 -0.302 0.000 0.645 119 D CB -1.046 39.500 40.800 -0.422 0.000 1.039 119 D HN 1.207 nan 8.370 nan 0.000 0.423 120 G N -0.354 108.428 108.800 -0.029 0.000 2.199 120 G HA2 -0.355 3.605 3.960 0.000 0.000 0.254 120 G HA3 -0.355 3.605 3.960 0.000 0.000 0.254 120 G C 0.253 175.180 174.900 0.045 0.000 0.982 120 G CA 0.975 46.078 45.100 0.005 0.000 0.632 120 G HN 0.741 nan 8.290 nan 0.000 0.529 121 K N 0.402 120.849 120.400 0.077 0.000 2.318 121 K HA 0.656 4.976 4.320 0.000 0.000 0.249 121 K C -0.863 175.852 176.600 0.191 0.000 0.942 121 K CA -1.087 55.268 56.287 0.113 0.000 0.808 121 K CB 1.788 34.342 32.500 0.089 0.000 1.189 121 K HN -0.101 nan 8.250 nan 0.000 0.428 122 D N 1.531 122.039 120.400 0.181 0.000 2.648 122 D HA -0.116 4.524 4.640 0.000 0.000 0.229 122 D C -0.351 176.122 176.300 0.289 0.000 1.119 122 D CA 0.727 54.862 54.000 0.225 0.000 0.850 122 D CB 0.294 41.195 40.800 0.169 0.000 1.169 122 D HN 0.663 nan 8.370 nan 0.000 0.489 123 Y N 2.985 123.411 120.300 0.209 0.000 2.740 123 Y HA 0.359 4.909 4.550 -0.000 0.000 0.257 123 Y C 0.175 176.149 175.900 0.123 0.000 1.064 123 Y CA -0.000 58.208 58.100 0.180 0.000 1.351 123 Y CB 0.691 39.285 38.460 0.224 0.000 1.439 123 Y HN 0.416 nan 8.280 nan 0.000 0.488 124 I N 1.033 121.756 120.570 0.254 0.000 2.722 124 I HA 0.682 4.852 4.170 0.000 0.000 0.295 124 I C -1.837 174.557 176.117 0.460 0.000 1.161 124 I CA -1.022 60.373 61.300 0.158 0.000 1.032 124 I CB 2.036 39.973 38.000 -0.105 0.000 1.244 124 I HN 0.178 nan 8.210 nan 0.000 0.421 125 A N 6.652 129.773 122.820 0.500 0.000 2.427 125 A HA 0.603 4.923 4.320 0.000 0.000 0.298 125 A C -1.535 176.394 177.584 0.575 0.000 1.036 125 A CA -0.528 51.843 52.037 0.558 0.000 0.701 125 A CB 1.551 20.767 19.000 0.361 0.000 1.250 125 A HN 0.649 nan 8.150 nan 0.000 0.412 126 L N 2.036 123.550 121.223 0.484 0.000 2.455 126 L HA 0.254 4.594 4.340 0.000 0.000 0.272 126 L C 0.531 177.396 176.870 -0.007 0.000 1.174 126 L CA 0.758 55.538 54.840 -0.099 0.000 0.869 126 L CB 0.018 41.968 42.059 -0.181 0.000 1.130 126 L HN 0.724 nan 8.230 nan 0.000 0.474 127 K N 3.263 123.599 120.400 -0.106 0.000 2.118 127 K HA 0.067 4.387 4.320 0.000 0.000 0.240 127 K C 0.851 177.415 176.600 -0.061 0.000 1.035 127 K CA -0.228 56.037 56.287 -0.036 0.000 0.899 127 K CB 0.524 33.004 32.500 -0.033 0.000 1.085 127 K HN 0.694 nan 8.250 nan 0.000 0.498 128 E N 1.150 121.326 120.200 -0.040 0.000 2.160 128 E HA -0.230 4.120 4.350 0.000 0.000 0.195 128 E C 0.959 177.533 176.600 -0.043 0.000 0.991 128 E CA 1.784 58.148 56.400 -0.060 0.000 0.810 128 E CB 0.070 29.745 29.700 -0.041 0.000 0.742 128 E HN 0.591 nan 8.360 nan 0.000 0.466 129 D N 0.211 120.586 120.400 -0.042 0.000 2.371 129 D HA -0.167 4.473 4.640 0.000 0.000 0.221 129 D C 1.082 177.345 176.300 -0.060 0.000 0.986 129 D CA 0.372 54.350 54.000 -0.036 0.000 0.899 129 D CB -0.417 40.364 40.800 -0.032 0.000 0.902 129 D HN 0.396 nan 8.370 nan 0.000 0.530 130 L N -1.704 119.460 121.223 -0.098 0.000 4.179 130 L HA -0.297 4.043 4.340 0.000 0.000 0.418 130 L C 1.272 178.030 176.870 -0.187 0.000 1.168 130 L CA 0.638 55.392 54.840 -0.143 0.000 0.972 130 L CB -1.535 40.480 42.059 -0.073 0.000 2.005 130 L HN 0.159 nan 8.230 nan 0.000 0.935 131 R N -1.127 119.262 120.500 -0.184 0.000 2.517 131 R HA 0.211 4.551 4.340 0.000 0.000 0.265 131 R C 0.473 176.665 176.300 -0.179 0.000 0.921 131 R CA 0.754 56.767 56.100 -0.145 0.000 1.054 131 R CB 1.032 31.293 30.300 -0.065 0.000 1.340 131 R HN 0.472 nan 8.270 nan 0.000 0.551 132 S N -1.230 114.313 115.700 -0.262 0.000 2.627 132 S HA 0.561 5.031 4.470 0.000 0.000 0.283 132 S C -1.307 173.101 174.600 -0.320 0.000 1.127 132 S CA -0.925 57.163 58.200 -0.188 0.000 0.863 132 S CB 1.432 64.608 63.200 -0.039 0.000 1.121 132 S HN 0.167 nan 8.310 nan 0.000 0.479 133 W N 0.363 121.712 121.300 0.082 0.000 2.666 133 W HA 0.567 5.227 4.660 -0.000 0.000 0.334 133 W C -0.472 176.073 176.519 0.044 0.000 1.051 133 W CA -0.569 56.833 57.345 0.094 0.000 1.224 133 W CB 2.118 31.634 29.460 0.093 0.000 1.405 133 W HN 0.551 nan 8.180 nan 0.000 0.513 134 T N 2.915 117.655 114.554 0.310 0.000 2.753 134 T HA 0.621 4.971 4.350 0.000 0.000 0.297 134 T C -0.311 174.450 174.700 0.102 0.000 0.981 134 T CA -0.347 61.853 62.100 0.167 0.000 0.956 134 T CB 0.387 69.342 68.868 0.145 0.000 0.936 134 T HN 0.464 nan 8.240 nan 0.000 0.463 135 A N 2.160 124.978 122.820 -0.002 0.000 2.330 135 A HA 0.820 5.140 4.320 0.000 0.000 0.313 135 A C 0.957 178.473 177.584 -0.114 0.000 1.124 135 A CA -0.652 51.299 52.037 -0.143 0.000 0.774 135 A CB 1.044 19.881 19.000 -0.273 0.000 1.198 135 A HN 0.847 nan 8.150 nan 0.000 0.465 136 A N 2.135 124.885 122.820 -0.117 0.000 1.871 136 A HA 0.314 4.634 4.320 0.000 0.000 0.211 136 A C 0.896 178.437 177.584 -0.072 0.000 1.207 136 A CA 1.604 53.607 52.037 -0.057 0.000 0.620 136 A CB -0.356 18.640 19.000 -0.007 0.000 0.860 136 A HN 0.855 nan 8.150 nan 0.000 0.450 137 D N -2.295 118.044 120.400 -0.102 0.000 2.564 137 D HA 0.338 4.978 4.640 0.000 0.000 0.273 137 D C 0.993 177.184 176.300 -0.181 0.000 1.192 137 D CA -0.618 53.332 54.000 -0.083 0.000 1.080 137 D CB 0.088 40.900 40.800 0.021 0.000 1.160 137 D HN -0.025 nan 8.370 nan 0.000 0.607 138 M N -0.273 119.225 119.600 -0.169 0.000 2.200 138 M HA 0.040 4.520 4.480 0.000 0.000 0.265 138 M C 2.053 178.122 176.300 -0.385 0.000 1.066 138 M CA 1.345 56.507 55.300 -0.231 0.000 1.127 138 M CB -1.426 31.073 32.600 -0.168 0.000 1.379 138 M HN 0.653 nan 8.290 nan 0.000 0.420 139 A N 0.782 123.332 122.820 -0.450 0.000 1.859 139 A HA -0.111 4.209 4.320 0.000 0.000 0.217 139 A C 2.458 179.615 177.584 -0.711 0.000 1.198 139 A CA 2.674 54.284 52.037 -0.711 0.000 0.629 139 A CB -1.213 17.362 19.000 -0.708 0.000 0.830 139 A HN 0.469 nan 8.150 nan 0.000 0.446 140 A N -1.064 121.336 122.820 -0.700 0.000 1.917 140 A HA -0.277 4.043 4.320 0.000 0.000 0.219 140 A C 2.129 179.266 177.584 -0.745 0.000 1.182 140 A CA 1.924 53.336 52.037 -1.042 0.000 0.633 140 A CB -0.694 17.669 19.000 -1.061 0.000 0.819 140 A HN 0.691 nan 8.150 nan 0.000 0.448 141 Q N -1.137 118.308 119.800 -0.593 0.000 2.135 141 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 141 Q C 2.204 177.700 176.000 -0.841 0.000 0.981 141 Q CA 1.942 57.366 55.803 -0.632 0.000 0.856 141 Q CB -0.382 28.090 28.738 -0.443 0.000 0.902 141 Q HN 0.715 nan 8.270 nan 0.000 0.425 142 T N 0.143 114.309 114.554 -0.646 0.000 2.708 142 T HA -0.146 4.204 4.350 0.000 0.000 0.266 142 T C 1.918 176.319 174.700 -0.499 0.000 1.037 142 T CA 1.714 63.515 62.100 -0.498 0.000 1.146 142 T CB -0.413 68.132 68.868 -0.539 0.000 0.865 142 T HN 0.325 nan 8.240 nan 0.000 0.435 143 T N 1.575 115.748 114.554 -0.635 0.000 2.684 143 T HA -0.112 4.238 4.350 0.000 0.000 0.267 143 T C 1.964 176.073 174.700 -0.985 0.000 1.036 143 T CA 1.410 63.046 62.100 -0.773 0.000 1.148 143 T CB -0.231 68.142 68.868 -0.825 0.000 0.863 143 T HN 0.425 nan 8.240 nan 0.000 0.436 144 K N -0.031 119.847 120.400 -0.869 0.000 2.103 144 K HA -0.221 4.099 4.320 0.000 0.000 0.207 144 K C 2.152 178.524 176.600 -0.380 0.000 1.048 144 K CA 1.486 57.353 56.287 -0.700 0.000 0.930 144 K CB -0.107 32.082 32.500 -0.518 0.000 0.716 144 K HN 0.426 nan 8.250 nan 0.000 0.444 145 H N 0.739 119.649 119.070 -0.266 0.000 2.326 145 H HA -0.033 4.523 4.556 -0.000 0.000 0.301 145 H C 1.929 177.193 175.328 -0.105 0.000 1.081 145 H CA 1.284 57.243 56.048 -0.149 0.000 1.334 145 H CB -0.143 29.539 29.762 -0.135 0.000 1.385 145 H HN 0.229 nan 8.280 nan 0.000 0.504 146 K N -0.132 120.259 120.400 -0.014 0.000 2.059 146 K HA -0.205 4.115 4.320 0.000 0.000 0.212 146 K C 2.082 178.792 176.600 0.184 0.000 1.050 146 K CA 1.638 57.961 56.287 0.060 0.000 0.927 146 K CB -0.134 32.396 32.500 0.050 0.000 0.714 146 K HN 0.273 nan 8.250 nan 0.000 0.447 147 W N 1.413 122.592 121.300 -0.200 0.000 2.518 147 W HA -0.006 4.654 4.660 0.000 0.000 0.273 147 W C 1.746 178.213 176.519 -0.088 0.000 1.247 147 W CA 0.361 57.572 57.345 -0.223 0.000 1.288 147 W CB -0.516 28.603 29.460 -0.568 0.000 1.107 147 W HN 0.204 nan 8.180 nan 0.000 0.586 148 E N -0.050 120.235 120.200 0.142 0.000 2.106 148 E HA -0.115 4.235 4.350 0.000 0.000 0.192 148 E C 2.301 178.802 176.600 -0.164 0.000 0.984 148 E CA 1.440 57.881 56.400 0.068 0.000 0.806 148 E CB -0.314 29.448 29.700 0.102 0.000 0.750 148 E HN 0.115 nan 8.360 nan 0.000 0.458 149 A N 0.986 123.762 122.820 -0.073 0.000 1.970 149 A HA 0.104 4.424 4.320 0.000 0.000 0.216 149 A C 2.182 179.752 177.584 -0.023 0.000 1.170 149 A CA 1.185 53.170 52.037 -0.088 0.000 0.645 149 A CB -0.118 18.882 19.000 0.000 0.000 0.816 149 A HN 0.242 nan 8.150 nan 0.000 0.447 150 A N -1.785 121.054 122.820 0.032 0.000 2.275 150 A HA 0.222 4.542 4.320 0.000 0.000 0.212 150 A C 0.584 178.270 177.584 0.169 0.000 1.201 150 A CA 0.283 52.381 52.037 0.101 0.000 0.843 150 A CB -0.636 18.396 19.000 0.052 0.000 0.873 150 A HN 0.597 nan 8.150 nan 0.000 0.492 151 H N -1.349 117.768 119.070 0.078 0.000 2.692 151 H HA -0.144 4.412 4.556 0.000 0.000 0.316 151 H C 1.193 176.555 175.328 0.058 0.000 1.176 151 H CA 0.480 56.577 56.048 0.082 0.000 1.142 151 H CB -1.959 27.828 29.762 0.042 0.000 1.475 151 H HN 0.312 nan 8.280 nan 0.000 0.423 152 V N 0.078 120.067 119.914 0.126 0.000 2.295 152 V HA -0.311 3.809 4.120 0.000 0.000 0.246 152 V C 2.712 178.877 176.094 0.119 0.000 1.049 152 V CA 2.184 64.493 62.300 0.016 0.000 1.024 152 V CB -0.731 30.959 31.823 -0.222 0.000 0.648 152 V HN 0.722 nan 8.190 nan 0.000 0.447 153 A N -0.017 122.989 122.820 0.310 0.000 1.917 153 A HA -0.310 4.010 4.320 0.000 0.000 0.219 153 A C 2.125 179.710 177.584 0.000 0.000 1.182 153 A CA 2.336 54.425 52.037 0.086 0.000 0.633 153 A CB -0.551 18.424 19.000 -0.041 0.000 0.819 153 A HN 0.603 nan 8.150 nan 0.000 0.448 154 E N -0.240 119.992 120.200 0.053 0.000 2.072 154 E HA -0.184 4.166 4.350 0.000 0.000 0.191 154 E C 2.292 178.887 176.600 -0.007 0.000 0.985 154 E CA 1.596 58.010 56.400 0.024 0.000 0.801 154 E CB -0.228 29.509 29.700 0.061 0.000 0.750 154 E HN 0.785 nan 8.360 nan 0.000 0.452 155 Q N -0.002 119.791 119.800 -0.013 0.000 2.079 155 Q HA -0.059 4.281 4.340 0.000 0.000 0.200 155 Q C 2.263 178.233 176.000 -0.050 0.000 0.974 155 Q CA 0.860 56.639 55.803 -0.040 0.000 0.840 155 Q CB -0.081 28.616 28.738 -0.069 0.000 0.898 155 Q HN 0.278 nan 8.270 nan 0.000 0.430 156 L N 0.343 121.514 121.223 -0.088 0.000 2.083 156 L HA -0.176 4.164 4.340 0.000 0.000 0.209 156 L C 2.663 179.536 176.870 0.005 0.000 1.083 156 L CA 1.062 55.846 54.840 -0.094 0.000 0.752 156 L CB -0.305 41.623 42.059 -0.218 0.000 0.899 156 L HN 0.180 nan 8.230 nan 0.000 0.433 157 R N 0.157 120.637 120.500 -0.033 0.000 2.081 157 R HA -0.183 4.157 4.340 0.000 0.000 0.235 157 R C 2.339 178.604 176.300 -0.058 0.000 1.131 157 R CA 1.403 57.473 56.100 -0.051 0.000 0.960 157 R CB -0.222 30.032 30.300 -0.077 0.000 0.856 157 R HN 0.342 nan 8.270 nan 0.000 0.436 158 A N 0.161 122.964 122.820 -0.028 0.000 1.883 158 A HA -0.244 4.076 4.320 0.000 0.000 0.217 158 A C 2.035 179.627 177.584 0.013 0.000 1.186 158 A CA 1.527 53.550 52.037 -0.024 0.000 0.624 158 A CB -0.961 18.037 19.000 -0.004 0.000 0.822 158 A HN 0.653 nan 8.150 nan 0.000 0.444 159 Y N 0.461 120.731 120.300 -0.050 0.000 2.181 159 Y HA -0.134 4.415 4.550 -0.000 0.000 0.288 159 Y C 1.895 177.820 175.900 0.041 0.000 1.146 159 Y CA 1.868 59.963 58.100 -0.009 0.000 1.164 159 Y CB -0.307 38.125 38.460 -0.047 0.000 0.982 159 Y HN 0.198 nan 8.280 nan 0.000 0.515 160 L N 0.030 121.227 121.223 -0.044 0.000 2.093 160 L HA -0.166 4.174 4.340 0.000 0.000 0.208 160 L C 2.085 178.901 176.870 -0.090 0.000 1.085 160 L CA 1.762 56.581 54.840 -0.034 0.000 0.755 160 L CB -0.414 41.751 42.059 0.177 0.000 0.904 160 L HN 0.274 nan 8.230 nan 0.000 0.435 161 E N -0.725 119.303 120.200 -0.287 0.000 2.447 161 E HA 0.023 4.373 4.350 0.000 0.000 0.195 161 E C 1.571 178.033 176.600 -0.230 0.000 1.028 161 E CA 0.400 56.490 56.400 -0.515 0.000 0.876 161 E CB 0.299 29.587 29.700 -0.686 0.000 0.885 161 E HN 0.502 nan 8.360 nan 0.000 0.500 162 G N 0.557 109.262 108.800 -0.158 0.000 2.754 162 G HA2 -0.130 3.830 3.960 0.000 0.000 0.210 162 G HA3 -0.130 3.830 3.960 0.000 0.000 0.210 162 G C 1.327 176.199 174.900 -0.046 0.000 2.092 162 G CA 0.584 45.637 45.100 -0.079 0.000 0.766 162 G HN 0.185 nan 8.290 nan 0.000 0.745 163 T N -0.853 113.698 114.554 -0.005 0.000 2.803 163 T HA -0.234 4.116 4.350 0.000 0.000 0.269 163 T C 2.336 177.073 174.700 0.063 0.000 1.052 163 T CA 2.392 64.579 62.100 0.145 0.000 1.136 163 T CB -0.874 68.152 68.868 0.264 0.000 0.864 163 T HN 0.367 nan 8.240 nan 0.000 0.467 164 c N 0.409 118.788 118.600 -0.369 0.000 2.436 164 c HA 0.014 4.584 4.570 0.000 0.000 0.277 164 c C 2.732 176.831 174.090 0.014 0.000 1.241 164 c CA 0.933 57.098 56.329 -0.274 0.000 1.721 164 c CB -1.349 40.842 42.510 -0.532 0.000 2.043 164 c HN 0.503 nan 8.230 nan 0.000 0.472 165 V N 0.917 120.838 119.914 0.011 0.000 2.307 165 V HA -0.207 3.913 4.120 0.000 0.000 0.245 165 V C 2.543 178.628 176.094 -0.016 0.000 1.045 165 V CA 2.420 64.751 62.300 0.051 0.000 1.024 165 V CB -0.963 30.928 31.823 0.114 0.000 0.651 165 V HN 0.677 nan 8.190 nan 0.000 0.449 166 E N -1.044 119.143 120.200 -0.021 0.000 2.070 166 E HA -0.289 4.061 4.350 0.000 0.000 0.197 166 E C 2.004 178.432 176.600 -0.288 0.000 1.004 166 E CA 2.215 58.541 56.400 -0.123 0.000 0.805 166 E CB -0.186 29.464 29.700 -0.083 0.000 0.744 166 E HN 0.727 nan 8.360 nan 0.000 0.451 167 W N 0.090 121.267 121.300 -0.205 0.000 2.576 167 W HA 0.025 4.685 4.660 -0.000 0.000 0.270 167 W C 2.025 178.131 176.519 -0.688 0.000 1.255 167 W CA -0.051 57.035 57.345 -0.432 0.000 1.314 167 W CB -0.216 29.065 29.460 -0.298 0.000 1.101 167 W HN 0.208 nan 8.180 nan 0.000 0.595 168 L N 1.376 122.509 121.223 -0.149 0.000 2.012 168 L HA -0.167 4.173 4.340 0.000 0.000 0.210 168 L C 2.206 178.854 176.870 -0.370 0.000 1.073 168 L CA 1.946 56.693 54.840 -0.156 0.000 0.748 168 L CB -0.953 41.065 42.059 -0.068 0.000 0.891 168 L HN -0.058 nan 8.230 nan 0.000 0.431 169 R N -0.697 119.570 120.500 -0.388 0.000 2.083 169 R HA -0.205 4.135 4.340 0.000 0.000 0.237 169 R C 2.444 178.513 176.300 -0.385 0.000 1.137 169 R CA 1.830 57.651 56.100 -0.466 0.000 0.951 169 R CB -0.528 29.669 30.300 -0.171 0.000 0.851 169 R HN 0.409 nan 8.270 nan 0.000 0.434 170 R N 0.109 120.361 120.500 -0.413 0.000 2.091 170 R HA -0.195 4.145 4.340 0.000 0.000 0.238 170 R C 1.792 177.954 176.300 -0.230 0.000 1.136 170 R CA 1.661 57.534 56.100 -0.379 0.000 0.959 170 R CB -0.292 29.631 30.300 -0.628 0.000 0.856 170 R HN 0.200 nan 8.270 nan 0.000 0.437 171 Y N 0.928 121.108 120.300 -0.201 0.000 2.181 171 Y HA -0.155 4.395 4.550 0.000 0.000 0.288 171 Y C 2.183 177.702 175.900 -0.635 0.000 1.146 171 Y CA 0.889 58.781 58.100 -0.347 0.000 1.164 171 Y CB -0.745 37.512 38.460 -0.339 0.000 0.982 171 Y HN 0.046 nan 8.280 nan 0.000 0.515 172 L N -0.146 120.813 121.223 -0.441 0.000 2.042 172 L HA -0.254 4.086 4.340 0.000 0.000 0.210 172 L C 2.297 178.986 176.870 -0.301 0.000 1.076 172 L CA 1.714 56.229 54.840 -0.541 0.000 0.749 172 L CB -0.539 40.951 42.059 -0.948 0.000 0.893 172 L HN 0.274 nan 8.230 nan 0.000 0.432 173 E N 0.091 120.193 120.200 -0.163 0.000 2.015 173 E HA -0.196 4.154 4.350 0.000 0.000 0.191 173 E C 1.911 178.464 176.600 -0.078 0.000 0.991 173 E CA 1.489 57.873 56.400 -0.027 0.000 0.802 173 E CB -0.262 29.447 29.700 0.014 0.000 0.759 173 E HN 0.559 nan 8.360 nan 0.000 0.447 174 N N 0.126 118.776 118.700 -0.083 0.000 2.137 174 N HA -0.123 4.617 4.740 0.000 0.000 0.190 174 N C 1.374 176.844 175.510 -0.066 0.000 1.017 174 N CA 0.871 53.916 53.050 -0.009 0.000 0.859 174 N CB -0.078 38.485 38.487 0.126 0.000 1.002 174 N HN 0.084 nan 8.380 nan 0.000 0.428 175 G N 0.713 109.279 108.800 -0.391 0.000 3.959 175 G HA2 0.036 3.996 3.960 0.000 0.000 0.298 175 G HA3 0.036 3.996 3.960 0.000 0.000 0.298 175 G C 0.835 175.476 174.900 -0.433 0.000 1.211 175 G CA -0.433 44.269 45.100 -0.663 0.000 1.001 175 G HN 0.145 nan 8.290 nan 0.000 0.561 176 K N 0.626 120.903 120.400 -0.205 0.000 2.044 176 K HA -0.184 4.136 4.320 0.000 0.000 0.210 176 K C 1.957 178.519 176.600 -0.065 0.000 1.049 176 K CA 1.701 57.927 56.287 -0.102 0.000 0.927 176 K CB -0.070 32.414 32.500 -0.026 0.000 0.713 176 K HN 0.409 nan 8.250 nan 0.000 0.443 177 E N -0.759 119.415 120.200 -0.044 0.000 2.204 177 E HA -0.140 4.210 4.350 0.000 0.000 0.195 177 E C 1.101 177.686 176.600 -0.024 0.000 0.990 177 E CA 1.483 57.877 56.400 -0.010 0.000 0.821 177 E CB 0.197 29.905 29.700 0.013 0.000 0.750 177 E HN 0.374 nan 8.360 nan 0.000 0.477 178 T N 0.229 114.742 114.554 -0.069 0.000 3.004 178 T HA 0.106 4.456 4.350 0.000 0.000 0.243 178 T C 1.769 176.389 174.700 -0.133 0.000 1.020 178 T CA 0.286 62.333 62.100 -0.088 0.000 1.145 178 T CB 0.080 68.957 68.868 0.015 0.000 0.876 178 T HN 0.094 nan 8.240 nan 0.000 0.449 179 L N 0.715 121.834 121.223 -0.174 0.000 2.270 179 L HA 0.177 4.517 4.340 0.000 0.000 0.210 179 L C 1.957 178.884 176.870 0.095 0.000 1.104 179 L CA 0.901 55.697 54.840 -0.074 0.000 0.804 179 L CB -0.279 41.584 42.059 -0.327 0.000 0.937 179 L HN 0.213 nan 8.230 nan 0.000 0.450 180 Q N 0.686 120.519 119.800 0.056 0.000 2.204 180 Q HA 0.105 4.445 4.340 0.000 0.000 0.209 180 Q C 0.215 176.324 176.000 0.182 0.000 0.861 180 Q CA -0.234 55.666 55.803 0.162 0.000 0.971 180 Q CB 0.459 29.276 28.738 0.131 0.000 1.095 180 Q HN 0.431 nan 8.270 nan 0.000 0.486 181 R N -0.243 120.366 120.500 0.181 0.000 2.532 181 R HA 0.440 4.780 4.340 0.000 0.000 0.272 181 R C -0.827 175.649 176.300 0.294 0.000 1.032 181 R CA -0.174 56.034 56.100 0.181 0.000 1.089 181 R CB 0.981 31.343 30.300 0.103 0.000 1.098 181 R HN -0.286 nan 8.270 nan 0.000 0.526 182 T N 2.098 116.802 114.554 0.251 0.000 2.963 182 T HA 0.160 4.510 4.350 0.000 0.000 0.328 182 T C -1.557 173.307 174.700 0.274 0.000 1.048 182 T CA -0.747 61.531 62.100 0.298 0.000 1.033 182 T CB 0.981 69.982 68.868 0.222 0.000 1.010 182 T HN 0.504 nan 8.240 nan 0.000 0.469 183 D N 3.143 123.747 120.400 0.339 0.000 2.411 183 D HA 0.457 5.097 4.640 0.000 0.000 0.225 183 D C 0.454 176.874 176.300 0.199 0.000 1.156 183 D CA -0.217 53.933 54.000 0.251 0.000 0.874 183 D CB 0.877 41.828 40.800 0.252 0.000 1.034 183 D HN 0.677 nan 8.370 nan 0.000 0.502 184 A N 4.085 126.987 122.820 0.137 0.000 2.540 184 A HA 0.317 4.637 4.320 0.000 0.000 0.239 184 A C -2.090 175.496 177.584 0.003 0.000 1.061 184 A CA -0.834 51.227 52.037 0.040 0.000 0.758 184 A CB -0.137 18.908 19.000 0.075 0.000 0.991 184 A HN 0.276 nan 8.150 nan 0.000 0.502 185 P HA 0.180 nan 4.420 nan 0.000 0.268 185 P C -0.700 176.658 177.300 0.095 0.000 1.205 185 P CA 0.013 63.134 63.100 0.035 0.000 0.771 185 P CB 0.367 31.963 31.700 -0.173 0.000 0.858 186 K N 1.846 122.349 120.400 0.171 0.000 2.262 186 K HA 0.385 4.705 4.320 0.000 0.000 0.282 186 K C 0.166 176.895 176.600 0.216 0.000 1.066 186 K CA -0.083 56.299 56.287 0.158 0.000 0.901 186 K CB -0.147 32.441 32.500 0.146 0.000 1.089 186 K HN 0.462 nan 8.250 nan 0.000 0.476 187 T N 1.026 115.687 114.554 0.180 0.000 2.888 187 T HA 0.661 5.011 4.350 0.000 0.000 0.284 187 T C -0.390 174.475 174.700 0.274 0.000 1.017 187 T CA -0.801 61.420 62.100 0.201 0.000 1.022 187 T CB 1.255 70.181 68.868 0.097 0.000 1.013 187 T HN 0.742 nan 8.240 nan 0.000 0.465 188 H N 1.030 120.219 119.070 0.199 0.000 2.967 188 H HA 0.558 5.114 4.556 -0.000 0.000 0.318 188 H C -2.099 173.422 175.328 0.322 0.000 1.375 188 H CA -1.225 54.935 56.048 0.188 0.000 1.132 188 H CB 1.640 31.465 29.762 0.105 0.000 1.848 188 H HN 0.771 nan 8.280 nan 0.000 0.524 189 M N 2.220 122.028 119.600 0.347 0.000 2.395 189 M HA 0.374 4.854 4.480 0.000 0.000 0.307 189 M C -1.061 175.570 176.300 0.551 0.000 1.091 189 M CA -0.470 55.087 55.300 0.429 0.000 0.919 189 M CB 2.193 35.130 32.600 0.561 0.000 1.662 189 M HN 0.877 nan 8.290 nan 0.000 0.440 190 T N -0.388 114.392 114.554 0.377 0.000 2.912 190 T HA 0.513 4.863 4.350 0.000 0.000 0.288 190 T C -1.067 173.519 174.700 -0.189 0.000 1.030 190 T CA -0.641 61.574 62.100 0.192 0.000 1.020 190 T CB 1.517 70.523 68.868 0.229 0.000 1.056 190 T HN 0.742 nan 8.240 nan 0.000 0.480 191 H N 1.735 120.427 119.070 -0.630 0.000 2.823 191 H HA 0.350 4.906 4.556 -0.000 0.000 0.332 191 H C -1.343 173.537 175.328 -0.746 0.000 0.980 191 H CA -0.463 55.080 56.048 -0.842 0.000 1.286 191 H CB 0.869 29.758 29.762 -1.454 0.000 1.541 191 H HN 0.740 nan 8.280 nan 0.000 0.521 192 H N 2.627 121.507 119.070 -0.317 0.000 2.679 192 H HA 0.375 4.931 4.556 -0.000 0.000 0.360 192 H C -0.546 174.649 175.328 -0.220 0.000 1.105 192 H CA -0.574 55.382 56.048 -0.152 0.000 1.196 192 H CB 2.046 31.734 29.762 -0.125 0.000 1.636 192 H HN 0.694 nan 8.280 nan 0.000 0.531 193 A N 3.154 125.987 122.820 0.023 0.000 2.350 193 A HA 0.277 4.597 4.320 0.000 0.000 0.293 193 A C 1.119 178.652 177.584 -0.085 0.000 1.231 193 A CA -0.421 51.582 52.037 -0.057 0.000 0.883 193 A CB -0.057 18.935 19.000 -0.014 0.000 1.133 193 A HN 0.541 nan 8.150 nan 0.000 0.533 194 V N 2.541 122.371 119.914 -0.140 0.000 2.548 194 V HA -0.052 4.068 4.120 0.000 0.000 0.249 194 V C 1.408 177.404 176.094 -0.164 0.000 1.055 194 V CA 2.043 64.262 62.300 -0.134 0.000 1.065 194 V CB -1.109 30.631 31.823 -0.138 0.000 0.681 194 V HN 1.049 nan 8.190 nan 0.000 0.462 195 S N -0.006 115.544 115.700 -0.251 0.000 3.070 195 S HA 0.260 4.730 4.470 0.000 0.000 0.320 195 S C 0.073 174.491 174.600 -0.304 0.000 1.215 195 S CA 0.068 58.067 58.200 -0.336 0.000 0.956 195 S CB 1.174 63.967 63.200 -0.679 0.000 1.337 195 S HN 0.299 nan 8.310 nan 0.000 0.639 196 D N -0.532 119.677 120.400 -0.318 0.000 2.360 196 D HA 0.093 4.733 4.640 0.000 0.000 0.210 196 D C 1.214 177.462 176.300 -0.087 0.000 1.047 196 D CA 0.385 54.306 54.000 -0.131 0.000 0.854 196 D CB -0.371 40.414 40.800 -0.024 0.000 0.936 196 D HN 0.734 nan 8.370 nan 0.000 0.514 197 H N -1.046 118.015 119.070 -0.015 0.000 2.874 197 H HA 0.405 4.961 4.556 -0.000 0.000 0.264 197 H C -0.193 175.116 175.328 -0.032 0.000 1.007 197 H CA -0.180 55.858 56.048 -0.017 0.000 1.207 197 H CB 0.641 30.394 29.762 -0.015 0.000 1.487 197 H HN 0.085 nan 8.280 nan 0.000 0.505 198 E N 0.562 120.644 120.200 -0.197 0.000 2.390 198 E HA 0.716 5.066 4.350 0.000 0.000 0.277 198 E C -1.458 175.018 176.600 -0.206 0.000 0.939 198 E CA -1.037 55.281 56.400 -0.136 0.000 0.769 198 E CB 3.004 32.664 29.700 -0.067 0.000 1.251 198 E HN 0.330 nan 8.360 nan 0.000 0.450 199 A N 0.991 123.655 122.820 -0.260 0.000 2.515 199 A HA 0.629 4.949 4.320 0.000 0.000 0.298 199 A C -0.808 176.475 177.584 -0.502 0.000 1.059 199 A CA -0.657 51.141 52.037 -0.398 0.000 0.698 199 A CB 1.818 20.485 19.000 -0.554 0.000 1.289 199 A HN 0.404 nan 8.150 nan 0.000 0.404 200 T N 1.952 116.223 114.554 -0.471 0.000 2.780 200 T HA 0.446 4.796 4.350 0.000 0.000 0.294 200 T C -0.598 173.757 174.700 -0.575 0.000 0.949 200 T CA 0.208 62.047 62.100 -0.434 0.000 1.074 200 T CB 0.265 68.975 68.868 -0.264 0.000 0.910 200 T HN 0.404 nan 8.240 nan 0.000 0.501 201 L N 4.347 125.219 121.223 -0.585 0.000 2.294 201 L HA 0.496 4.836 4.340 0.000 0.000 0.283 201 L C 0.084 176.825 176.870 -0.215 0.000 1.015 201 L CA -0.307 54.228 54.840 -0.507 0.000 0.831 201 L CB 0.910 42.549 42.059 -0.700 0.000 1.217 201 L HN 0.496 nan 8.230 nan 0.000 0.420 202 R N 3.855 124.342 120.500 -0.023 0.000 2.387 202 R HA 0.499 4.839 4.340 0.000 0.000 0.314 202 R C -1.329 175.109 176.300 0.230 0.000 0.958 202 R CA -0.459 55.677 56.100 0.061 0.000 0.846 202 R CB 1.237 31.391 30.300 -0.244 0.000 1.147 202 R HN 0.708 nan 8.270 nan 0.000 0.447 203 c N 6.440 125.213 118.600 0.289 0.000 2.273 203 c HA 0.546 5.116 4.570 0.000 0.000 0.328 203 c C -1.053 173.036 174.090 -0.002 0.000 1.275 203 c CA -0.641 55.762 56.329 0.122 0.000 1.704 203 c CB -0.449 41.965 42.510 -0.160 0.000 2.326 203 c HN 0.891 nan 8.230 nan 0.000 0.517 204 W N 4.399 125.653 121.300 -0.076 0.000 2.478 204 W HA 0.615 5.275 4.660 -0.000 0.000 0.318 204 W C -0.012 176.541 176.519 0.057 0.000 1.062 204 W CA -0.341 56.993 57.345 -0.019 0.000 1.210 204 W CB 1.483 30.754 29.460 -0.316 0.000 1.325 204 W HN 0.924 nan 8.180 nan 0.000 0.496 205 A N 4.877 127.931 122.820 0.391 0.000 2.304 205 A HA 0.893 5.213 4.320 0.000 0.000 0.314 205 A C -1.326 176.630 177.584 0.620 0.000 1.187 205 A CA -0.564 51.692 52.037 0.365 0.000 0.810 205 A CB 0.578 19.637 19.000 0.098 0.000 1.183 205 A HN 0.699 nan 8.150 nan 0.000 0.487 206 L N 1.292 122.839 121.223 0.541 0.000 2.371 206 L HA 0.584 4.924 4.340 0.000 0.000 0.262 206 L C 0.852 177.907 176.870 0.308 0.000 1.006 206 L CA -0.800 54.292 54.840 0.421 0.000 0.818 206 L CB 2.078 44.334 42.059 0.328 0.000 1.354 206 L HN 0.913 nan 8.230 nan 0.000 0.415 207 S N 1.532 117.301 115.700 0.116 0.000 3.682 207 S HA -0.212 4.258 4.470 0.000 0.000 0.354 207 S C -0.367 174.310 174.600 0.130 0.000 1.034 207 S CA 0.809 59.045 58.200 0.060 0.000 1.084 207 S CB -1.232 62.017 63.200 0.080 0.000 0.903 207 S HN 0.497 nan 8.310 nan 0.000 0.470 208 F N -0.437 119.598 119.950 0.142 0.000 2.523 208 F HA 0.861 5.388 4.527 -0.000 0.000 0.329 208 F C -0.606 175.407 175.800 0.356 0.000 1.061 208 F CA -1.422 56.635 58.000 0.095 0.000 0.967 208 F CB 0.771 39.645 39.000 -0.210 0.000 1.218 208 F HN 0.135 nan 8.300 nan 0.000 0.480 209 Y N 2.394 122.977 120.300 0.471 0.000 2.480 209 Y HA 0.500 5.050 4.550 -0.000 0.000 0.329 209 Y C -2.900 173.318 175.900 0.531 0.000 1.127 209 Y CA -2.262 56.134 58.100 0.493 0.000 1.037 209 Y CB 2.382 41.038 38.460 0.327 0.000 1.320 209 Y HN 0.516 nan 8.280 nan 0.000 0.446 210 P HA 0.236 nan 4.420 nan 0.000 0.297 210 P C -0.102 177.151 177.300 -0.079 0.000 1.303 210 P CA 0.486 63.136 63.100 -0.750 0.000 0.753 210 P CB 0.791 32.072 31.700 -0.699 0.000 1.281 211 A N -1.090 121.472 122.820 -0.430 0.000 1.930 211 A HA -0.108 4.212 4.320 0.000 0.000 0.217 211 A C 1.142 178.696 177.584 -0.051 0.000 1.175 211 A CA 1.100 52.831 52.037 -0.509 0.000 0.627 211 A CB -1.261 17.018 19.000 -1.202 0.000 0.815 211 A HN 0.573 nan 8.150 nan 0.000 0.443 212 E N 0.057 120.164 120.200 -0.154 0.000 2.493 212 E HA 0.316 4.666 4.350 0.000 0.000 0.255 212 E C -0.553 175.984 176.600 -0.105 0.000 0.999 212 E CA 0.493 56.811 56.400 -0.138 0.000 0.934 212 E CB -0.133 29.453 29.700 -0.190 0.000 0.940 212 E HN 0.424 nan 8.360 nan 0.000 0.473 213 I N 3.019 123.540 120.570 -0.082 0.000 2.918 213 I HA 0.356 4.526 4.170 0.000 0.000 0.301 213 I C -1.243 174.810 176.117 -0.107 0.000 1.312 213 I CA -0.491 60.741 61.300 -0.113 0.000 1.007 213 I CB 2.329 40.157 38.000 -0.286 0.000 1.281 213 I HN 0.391 nan 8.210 nan 0.000 0.440 214 T N 6.644 121.137 114.554 -0.103 0.000 2.786 214 T HA 0.586 4.936 4.350 0.000 0.000 0.283 214 T C -1.077 173.574 174.700 -0.081 0.000 0.992 214 T CA -0.298 61.754 62.100 -0.080 0.000 0.954 214 T CB 1.269 70.099 68.868 -0.064 0.000 0.934 214 T HN 0.293 nan 8.240 nan 0.000 0.440 215 L N 3.558 124.736 121.223 -0.073 0.000 2.406 215 L HA 0.627 4.967 4.340 0.000 0.000 0.270 215 L C -0.529 176.305 176.870 -0.060 0.000 0.982 215 L CA 0.084 54.872 54.840 -0.085 0.000 0.843 215 L CB 1.754 43.761 42.059 -0.087 0.000 1.225 215 L HN 0.637 nan 8.230 nan 0.000 0.412 216 T N 2.968 117.482 114.554 -0.068 0.000 2.893 216 T HA 0.479 4.829 4.350 0.000 0.000 0.293 216 T C -1.422 173.277 174.700 -0.001 0.000 1.027 216 T CA -0.240 61.866 62.100 0.011 0.000 0.988 216 T CB 1.019 69.908 68.868 0.035 0.000 1.043 216 T HN 0.412 nan 8.240 nan 0.000 0.461 217 W N 1.957 123.343 121.300 0.144 0.000 2.551 217 W HA 0.610 5.271 4.660 0.000 0.000 0.330 217 W C 0.256 176.890 176.519 0.192 0.000 1.063 217 W CA -0.516 56.944 57.345 0.193 0.000 1.222 217 W CB 1.267 30.836 29.460 0.182 0.000 1.349 217 W HN 0.406 nan 8.180 nan 0.000 0.536 218 Q N 2.130 122.266 119.800 0.561 0.000 2.423 218 Q HA 0.467 4.807 4.340 0.000 0.000 0.278 218 Q C -0.965 175.137 176.000 0.171 0.000 1.097 218 Q CA -1.332 54.657 55.803 0.309 0.000 0.809 218 Q CB 3.111 32.005 28.738 0.260 0.000 1.391 218 Q HN 0.377 nan 8.270 nan 0.000 0.428 219 R N 1.817 122.278 120.500 -0.065 0.000 2.388 219 R HA 0.160 4.500 4.340 0.000 0.000 0.314 219 R C -1.094 175.107 176.300 -0.165 0.000 0.959 219 R CA -0.149 55.734 56.100 -0.363 0.000 0.851 219 R CB 0.522 30.451 30.300 -0.618 0.000 1.168 219 R HN 0.646 nan 8.270 nan 0.000 0.472 220 D N 3.701 124.038 120.400 -0.105 0.000 2.708 220 D HA -0.194 4.446 4.640 0.000 0.000 0.236 220 D C 0.815 177.111 176.300 -0.006 0.000 1.146 220 D CA 2.000 55.979 54.000 -0.036 0.000 0.662 220 D CB -0.993 39.778 40.800 -0.049 0.000 1.059 220 D HN 1.070 nan 8.370 nan 0.000 0.428 221 G N -0.407 108.409 108.800 0.027 0.000 2.225 221 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 221 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 221 G C 0.122 175.023 174.900 0.001 0.000 0.988 221 G CA 0.635 45.751 45.100 0.026 0.000 0.625 221 G HN 0.731 nan 8.290 nan 0.000 0.527 222 E N 0.894 121.092 120.200 -0.003 0.000 2.231 222 E HA 0.573 4.923 4.350 0.000 0.000 0.277 222 E C 0.081 176.691 176.600 0.016 0.000 0.999 222 E CA -0.061 56.336 56.400 -0.005 0.000 0.827 222 E CB 0.847 30.539 29.700 -0.012 0.000 1.101 222 E HN 0.546 nan 8.360 nan 0.000 0.393 223 D N 2.930 123.338 120.400 0.014 0.000 2.443 223 D HA 0.022 4.662 4.640 0.000 0.000 0.239 223 D C 0.178 176.515 176.300 0.063 0.000 1.136 223 D CA -0.243 53.781 54.000 0.039 0.000 0.879 223 D CB 0.426 nan 40.800 nan 0.000 1.195 223 D HN 0.497 nan 8.370 nan 0.000 0.443 224 Q N 1.239 121.107 119.800 0.113 0.000 2.211 224 Q HA 0.136 4.476 4.340 0.000 0.000 0.301 224 Q C 1.744 177.813 176.000 0.115 0.000 0.884 224 Q CA -0.035 55.842 55.803 0.123 0.000 1.115 224 Q CB 0.270 29.124 28.738 0.193 0.000 1.217 224 Q HN 0.726 nan 8.270 nan 0.000 0.451 225 T N 0.921 115.524 114.554 0.082 0.000 2.635 225 T HA -0.229 4.121 4.350 0.000 0.000 0.267 225 T C 1.620 176.352 174.700 0.052 0.000 1.040 225 T CA 1.656 63.795 62.100 0.065 0.000 1.156 225 T CB 0.154 69.044 68.868 0.036 0.000 0.863 225 T HN 0.403 nan 8.240 nan 0.000 0.430 226 Q N 0.242 120.066 119.800 0.039 0.000 2.369 226 Q HA -0.036 4.304 4.340 0.000 0.000 0.206 226 Q C 1.066 177.084 176.000 0.030 0.000 0.963 226 Q CA 0.751 56.570 55.803 0.027 0.000 0.894 226 Q CB 0.222 28.972 28.738 0.020 0.000 0.965 226 Q HN 0.498 nan 8.270 nan 0.000 0.475 227 D N -0.233 120.192 120.400 0.043 0.000 2.402 227 D HA 0.060 4.700 4.640 0.000 0.000 0.216 227 D C -0.358 175.963 176.300 0.036 0.000 1.128 227 D CA 0.266 54.287 54.000 0.035 0.000 0.833 227 D CB 0.798 41.623 40.800 0.042 0.000 0.971 227 D HN -0.013 nan 8.370 nan 0.000 0.503 228 T N 0.940 115.533 114.554 0.064 0.000 2.767 228 T HA 0.149 4.499 4.350 0.000 0.000 0.284 228 T C 0.069 174.813 174.700 0.073 0.000 0.973 228 T CA -0.495 61.663 62.100 0.096 0.000 0.996 228 T CB 2.358 71.339 68.868 0.188 0.000 0.927 228 T HN -0.047 nan 8.240 nan 0.000 0.456 229 E N 3.265 123.519 120.200 0.090 0.000 2.052 229 E HA 0.298 4.648 4.350 0.000 0.000 0.283 229 E C -1.135 175.481 176.600 0.027 0.000 1.071 229 E CA -0.580 55.869 56.400 0.081 0.000 0.851 229 E CB 0.291 30.096 29.700 0.175 0.000 1.066 229 E HN 0.303 nan 8.360 nan 0.000 0.396 230 L N 6.678 127.841 121.223 -0.099 0.000 2.319 230 L HA 0.305 4.645 4.340 0.000 0.000 0.281 230 L C -0.733 175.917 176.870 -0.367 0.000 1.005 230 L CA -0.845 53.873 54.840 -0.204 0.000 0.828 230 L CB 1.455 43.461 42.059 -0.088 0.000 1.227 230 L HN 0.348 nan 8.230 nan 0.000 0.415 231 V N 1.727 121.238 119.914 -0.671 0.000 2.904 231 V HA 0.496 4.616 4.120 0.000 0.000 0.305 231 V C 0.304 176.189 176.094 -0.349 0.000 1.067 231 V CA -0.772 61.162 62.300 -0.611 0.000 1.044 231 V CB 1.262 32.499 31.823 -0.976 0.000 1.050 231 V HN 0.920 nan 8.190 nan 0.000 0.475 232 E N 1.711 121.774 120.200 -0.229 0.000 2.384 232 E HA 0.122 4.472 4.350 0.000 0.000 0.266 232 E C -0.074 176.475 176.600 -0.086 0.000 1.012 232 E CA -0.291 56.031 56.400 -0.130 0.000 0.901 232 E CB 0.562 30.208 29.700 -0.091 0.000 0.967 232 E HN 0.904 nan 8.360 nan 0.000 0.435 233 T N 5.273 119.810 114.554 -0.028 0.000 2.905 233 T HA 0.022 4.372 4.350 0.000 0.000 0.299 233 T C 0.065 174.830 174.700 0.109 0.000 1.024 233 T CA 0.379 62.522 62.100 0.072 0.000 1.151 233 T CB 0.050 68.969 68.868 0.085 0.000 0.987 233 T HN 0.461 nan 8.240 nan 0.000 0.535 234 R N 3.131 123.741 120.500 0.184 0.000 2.686 234 R HA 0.559 4.899 4.340 0.000 0.000 0.283 234 R C -3.323 173.109 176.300 0.220 0.000 0.978 234 R CA -2.484 53.725 56.100 0.181 0.000 0.897 234 R CB 1.549 31.906 30.300 0.095 0.000 1.192 234 R HN 0.256 nan 8.270 nan 0.000 0.457 235 P HA 0.091 nan 4.420 nan 0.000 0.276 235 P C 0.006 177.218 177.300 -0.146 0.000 1.235 235 P CA -0.159 62.832 63.100 -0.182 0.000 0.772 235 P CB 1.623 33.239 31.700 -0.141 0.000 0.871 236 A N 3.164 125.846 122.820 -0.230 0.000 2.119 236 A HA 0.284 4.604 4.320 0.000 0.000 0.216 236 A C 1.685 179.206 177.584 -0.104 0.000 1.152 236 A CA 1.314 53.282 52.037 -0.115 0.000 0.708 236 A CB -1.208 17.724 19.000 -0.114 0.000 0.805 236 A HN 0.692 nan 8.150 nan 0.000 0.460 237 G N -0.023 108.685 108.800 -0.153 0.000 2.195 237 G HA2 -0.262 3.698 3.960 0.000 0.000 0.224 237 G HA3 -0.262 3.698 3.960 0.000 0.000 0.224 237 G C 0.317 175.153 174.900 -0.107 0.000 0.990 237 G CA 0.757 45.793 45.100 -0.108 0.000 0.639 237 G HN 0.829 nan 8.290 nan 0.000 0.514 238 D N -0.239 120.084 120.400 -0.128 0.000 2.462 238 D HA 0.443 5.083 4.640 0.000 0.000 0.221 238 D C 1.641 177.868 176.300 -0.122 0.000 1.173 238 D CA 0.440 54.379 54.000 -0.101 0.000 0.831 238 D CB -0.275 40.480 40.800 -0.075 0.000 1.001 238 D HN 1.564 nan 8.370 nan 0.000 0.499 239 G N 0.163 108.854 108.800 -0.182 0.000 2.175 239 G HA2 -0.251 3.708 3.960 0.000 0.000 0.244 239 G HA3 -0.251 3.708 3.960 0.000 0.000 0.244 239 G C 0.463 175.231 174.900 -0.221 0.000 0.982 239 G CA 0.477 45.468 45.100 -0.181 0.000 0.641 239 G HN 0.830 nan 8.290 nan 0.000 0.527 240 T N -1.632 112.751 114.554 -0.286 0.000 2.948 240 T HA 0.822 5.172 4.350 0.000 0.000 0.285 240 T C -0.175 174.150 174.700 -0.625 0.000 1.019 240 T CA -0.843 61.108 62.100 -0.248 0.000 1.013 240 T CB 2.213 71.017 68.868 -0.106 0.000 1.117 240 T HN 0.403 nan 8.240 nan 0.000 0.533 241 F N -0.188 119.505 119.950 -0.428 0.000 2.618 241 F HA 0.651 5.178 4.527 -0.000 0.000 0.332 241 F C 0.463 175.760 175.800 -0.839 0.000 1.061 241 F CA -0.965 56.685 58.000 -0.583 0.000 0.974 241 F CB 2.234 40.903 39.000 -0.551 0.000 1.310 241 F HN 0.601 nan 8.300 nan 0.000 0.491 242 Q N 0.630 120.366 119.800 -0.105 0.000 2.484 242 Q HA 0.678 5.018 4.340 0.000 0.000 0.285 242 Q C -1.491 174.738 176.000 0.381 0.000 1.097 242 Q CA -1.361 54.570 55.803 0.214 0.000 0.802 242 Q CB 3.714 32.626 28.738 0.290 0.000 1.444 242 Q HN 0.506 nan 8.270 nan 0.000 0.429 243 K N 1.118 121.777 120.400 0.432 0.000 2.598 243 K HA 0.401 4.721 4.320 0.000 0.000 0.271 243 K C -2.081 174.576 176.600 0.095 0.000 0.947 243 K CA -0.578 55.808 56.287 0.165 0.000 0.854 243 K CB 1.767 34.379 32.500 0.186 0.000 1.401 243 K HN 0.768 nan 8.250 nan 0.000 0.415 244 W N 1.242 122.430 121.300 -0.186 0.000 3.033 244 W HA 0.816 5.476 4.660 0.000 0.000 0.336 244 W C -1.821 174.576 176.519 -0.204 0.000 1.173 244 W CA -1.060 56.065 57.345 -0.366 0.000 1.185 244 W CB 1.346 30.211 29.460 -0.992 0.000 1.425 244 W HN 0.661 nan 8.180 nan 0.000 0.536 245 A N 1.587 124.583 122.820 0.294 0.000 2.371 245 A HA 0.895 5.215 4.320 0.000 0.000 0.311 245 A C -1.211 176.784 177.584 0.686 0.000 1.068 245 A CA -0.594 51.680 52.037 0.395 0.000 0.744 245 A CB 1.330 20.488 19.000 0.262 0.000 1.239 245 A HN 1.223 nan 8.150 nan 0.000 0.435 246 A N 1.207 124.356 122.820 0.549 0.000 2.401 246 A HA 0.841 5.161 4.320 0.000 0.000 0.310 246 A C -0.429 177.084 177.584 -0.118 0.000 1.075 246 A CA -0.222 51.945 52.037 0.217 0.000 0.746 246 A CB 1.425 20.492 19.000 0.112 0.000 1.277 246 A HN 2.168 nan 8.150 nan 0.000 0.425 247 V N -0.587 119.005 119.914 -0.538 0.000 2.962 247 V HA 0.804 4.924 4.120 0.000 0.000 0.313 247 V C -0.471 175.302 176.094 -0.535 0.000 1.099 247 V CA -0.896 61.067 62.300 -0.562 0.000 0.971 247 V CB 1.382 32.700 31.823 -0.842 0.000 1.028 247 V HN 0.694 nan 8.190 nan 0.000 0.430 248 V N 3.350 123.045 119.914 -0.366 0.000 2.406 248 V HA 0.467 4.587 4.120 0.000 0.000 0.272 248 V C 0.092 175.959 176.094 -0.379 0.000 1.043 248 V CA -0.300 61.803 62.300 -0.328 0.000 0.915 248 V CB 1.129 32.844 31.823 -0.180 0.000 0.988 248 V HN 0.727 nan 8.190 nan 0.000 0.466 249 V N 7.959 127.598 119.914 -0.459 0.000 2.417 249 V HA 0.407 4.527 4.120 0.000 0.000 0.291 249 V C -2.225 173.754 176.094 -0.191 0.000 1.024 249 V CA -1.935 60.102 62.300 -0.439 0.000 0.861 249 V CB 1.976 33.393 31.823 -0.678 0.000 0.985 249 V HN 0.723 nan 8.190 nan 0.000 0.436 250 P HA 0.204 nan 4.420 nan 0.000 0.274 250 P C -0.283 177.028 177.300 0.020 0.000 1.237 250 P CA -0.288 62.816 63.100 0.008 0.000 0.793 250 P CB 0.367 32.096 31.700 0.048 0.000 0.977 251 S N 0.896 116.618 115.700 0.037 0.000 2.563 251 S HA 0.275 4.745 4.470 0.000 0.000 0.294 251 S C 1.467 176.101 174.600 0.057 0.000 1.279 251 S CA 0.851 59.077 58.200 0.044 0.000 1.069 251 S CB -1.018 62.213 63.200 0.052 0.000 0.828 251 S HN 0.967 nan 8.310 nan 0.000 0.497 252 G N 2.669 111.508 108.800 0.065 0.000 2.153 252 G HA2 -0.273 3.687 3.960 0.000 0.000 0.252 252 G HA3 -0.273 3.687 3.960 0.000 0.000 0.252 252 G C 0.314 175.273 174.900 0.098 0.000 0.994 252 G CA 0.399 45.545 45.100 0.077 0.000 0.698 252 G HN 0.740 nan 8.290 nan 0.000 0.521 253 Q N -1.119 118.752 119.800 0.117 0.000 2.217 253 Q HA 0.241 4.581 4.340 0.000 0.000 0.217 253 Q C 1.812 177.968 176.000 0.261 0.000 0.844 253 Q CA 0.228 56.138 55.803 0.178 0.000 0.957 253 Q CB 0.343 29.210 28.738 0.215 0.000 1.127 253 Q HN 0.507 nan 8.270 nan 0.000 0.503 254 E N 1.810 122.127 120.200 0.195 0.000 2.108 254 E HA -0.282 4.068 4.350 0.000 0.000 0.203 254 E C 1.702 178.505 176.600 0.338 0.000 1.022 254 E CA 2.156 58.694 56.400 0.231 0.000 0.823 254 E CB -0.066 29.789 29.700 0.258 0.000 0.744 254 E HN 0.446 nan 8.360 nan 0.000 0.456 255 Q N -0.020 119.942 119.800 0.270 0.000 2.436 255 Q HA 0.005 4.345 4.340 0.000 0.000 0.209 255 Q C 1.548 177.671 176.000 0.204 0.000 0.965 255 Q CA 0.913 56.855 55.803 0.231 0.000 0.910 255 Q CB -0.063 28.770 28.738 0.160 0.000 0.980 255 Q HN 0.147 nan 8.270 nan 0.000 0.491 256 R N -0.536 120.089 120.500 0.209 0.000 2.189 256 R HA 0.018 4.358 4.340 0.000 0.000 0.218 256 R C -0.180 176.139 176.300 0.031 0.000 1.074 256 R CA 0.511 56.654 56.100 0.073 0.000 0.991 256 R CB 0.021 30.299 30.300 -0.037 0.000 0.883 256 R HN 0.267 nan 8.270 nan 0.000 0.457 257 Y N 0.752 121.157 120.300 0.175 0.000 2.308 257 Y HA 0.169 4.719 4.550 -0.000 0.000 0.329 257 Y C 0.590 176.733 175.900 0.405 0.000 1.111 257 Y CA -0.517 57.755 58.100 0.287 0.000 1.179 257 Y CB 1.604 40.172 38.460 0.181 0.000 1.201 257 Y HN -0.103 nan 8.280 nan 0.000 0.483 258 T N -0.592 114.282 114.554 0.533 0.000 2.848 258 T HA 0.421 4.771 4.350 0.000 0.000 0.285 258 T C -0.933 173.693 174.700 -0.123 0.000 0.995 258 T CA -0.867 61.342 62.100 0.182 0.000 0.970 258 T CB 0.920 69.781 68.868 -0.012 0.000 0.976 258 T HN 0.776 nan 8.240 nan 0.000 0.441 259 c N 4.860 123.090 118.600 -0.617 0.000 2.330 259 c HA 0.558 5.128 4.570 0.000 0.000 0.344 259 c C -0.261 173.421 174.090 -0.681 0.000 1.273 259 c CA -0.346 55.397 56.329 -0.976 0.000 1.879 259 c CB -0.967 40.808 42.510 -1.224 0.000 2.376 259 c HN 0.981 nan 8.230 nan 0.000 0.534 260 H N 4.360 123.249 119.070 -0.301 0.000 2.505 260 H HA 0.540 5.096 4.556 -0.000 0.000 0.338 260 H C -0.812 174.422 175.328 -0.157 0.000 1.057 260 H CA -0.309 55.641 56.048 -0.164 0.000 1.202 260 H CB 1.824 31.527 29.762 -0.098 0.000 1.466 260 H HN 0.512 nan 8.280 nan 0.000 0.499 261 V N 3.989 123.887 119.914 -0.027 0.000 2.444 261 V HA 0.230 4.350 4.120 0.000 0.000 0.294 261 V C -0.253 175.826 176.094 -0.025 0.000 1.022 261 V CA -0.763 61.503 62.300 -0.056 0.000 0.850 261 V CB 2.008 33.781 31.823 -0.083 0.000 0.992 261 V HN 0.718 nan 8.190 nan 0.000 0.426 262 Q N 3.024 122.803 119.800 -0.035 0.000 2.330 262 Q HA 0.683 5.023 4.340 0.000 0.000 0.269 262 Q C -1.268 174.728 176.000 -0.006 0.000 1.022 262 Q CA -0.620 55.170 55.803 -0.021 0.000 0.796 262 Q CB 2.670 31.386 28.738 -0.036 0.000 1.271 262 Q HN 0.897 nan 8.270 nan 0.000 0.450 263 H N -0.143 118.865 119.070 -0.102 0.000 3.079 263 H HA 0.052 4.608 4.556 0.000 0.000 0.356 263 H C 0.143 175.438 175.328 -0.055 0.000 1.221 263 H CA -0.354 55.626 56.048 -0.114 0.000 1.185 263 H CB 1.633 31.291 29.762 -0.172 0.000 1.882 263 H HN 0.731 nan 8.280 nan 0.000 0.543 264 E N 2.224 122.130 120.200 -0.490 0.000 2.171 264 E HA -0.154 4.196 4.350 0.000 0.000 0.197 264 E C 1.422 178.057 176.600 0.058 0.000 0.997 264 E CA 1.645 57.919 56.400 -0.210 0.000 0.810 264 E CB -0.325 29.197 29.700 -0.298 0.000 0.738 264 E HN 0.786 nan 8.360 nan 0.000 0.467 265 G N 0.254 109.270 108.800 0.360 0.000 2.712 265 G HA2 0.046 4.006 3.960 0.000 0.000 0.212 265 G HA3 0.046 4.006 3.960 0.000 0.000 0.212 265 G C 0.491 175.490 174.900 0.165 0.000 1.142 265 G CA -0.182 45.091 45.100 0.288 0.000 0.789 265 G HN 0.074 nan 8.290 nan 0.000 0.535 266 L N 0.919 122.227 121.223 0.142 0.000 2.272 266 L HA 0.307 4.647 4.340 0.000 0.000 0.289 266 L C -1.299 175.601 176.870 0.050 0.000 1.032 266 L CA -1.852 53.035 54.840 0.078 0.000 0.810 266 L CB 2.084 44.180 42.059 0.061 0.000 1.205 266 L HN -0.093 nan 8.230 nan 0.000 0.422 267 P HA -0.150 nan 4.420 nan 0.000 0.213 267 P C -0.523 176.789 177.300 0.019 0.000 1.170 267 P CA 1.316 64.432 63.100 0.027 0.000 0.902 267 P CB 0.116 31.831 31.700 0.025 0.000 0.789 268 K N -0.956 119.456 120.400 0.020 0.000 2.207 268 K HA 0.556 4.876 4.320 0.000 0.000 0.255 268 K C -2.870 173.741 176.600 0.019 0.000 0.941 268 K CA -2.608 53.689 56.287 0.017 0.000 0.825 268 K CB 0.785 33.294 32.500 0.016 0.000 1.119 268 K HN -0.219 nan 8.250 nan 0.000 0.430 269 P HA -0.032 nan 4.420 nan 0.000 0.262 269 P C -0.693 176.624 177.300 0.030 0.000 1.182 269 P CA 0.071 63.186 63.100 0.025 0.000 0.761 269 P CB 0.376 32.095 31.700 0.031 0.000 0.795 270 L N 2.895 124.126 121.223 0.012 0.000 2.371 270 L HA 0.300 4.640 4.340 0.000 0.000 0.272 270 L C 0.590 177.431 176.870 -0.048 0.000 1.124 270 L CA 0.154 54.986 54.840 -0.013 0.000 0.816 270 L CB 0.619 42.661 42.059 -0.028 0.000 1.129 270 L HN 0.305 nan 8.230 nan 0.000 0.448 271 T N 4.473 118.979 114.554 -0.079 0.000 2.833 271 T HA 0.532 4.882 4.350 0.000 0.000 0.297 271 T C -0.246 174.349 174.700 -0.175 0.000 1.015 271 T CA -0.427 61.548 62.100 -0.209 0.000 0.963 271 T CB 0.756 69.554 68.868 -0.116 0.000 0.955 271 T HN 0.269 nan 8.240 nan 0.000 0.449 272 L N 3.308 124.389 121.223 -0.237 0.000 2.317 272 L HA 0.698 5.038 4.340 0.000 0.000 0.281 272 L C 0.252 177.092 176.870 -0.050 0.000 1.024 272 L CA -0.977 53.794 54.840 -0.116 0.000 0.810 272 L CB 1.840 43.840 42.059 -0.099 0.000 1.240 272 L HN 0.368 nan 8.230 nan 0.000 0.427 273 R N 2.486 123.022 120.500 0.060 0.000 2.621 273 R HA 0.244 4.584 4.340 0.000 0.000 0.284 273 R C -1.362 175.081 176.300 0.238 0.000 0.998 273 R CA -0.650 55.560 56.100 0.182 0.000 0.895 273 R CB 2.139 32.518 30.300 0.132 0.000 1.195 273 R HN 0.686 nan 8.270 nan 0.000 0.450 274 W N 6.594 128.003 121.300 0.181 0.000 2.446 274 W HA 0.124 4.784 4.660 -0.000 0.000 0.316 274 W C -0.802 175.776 176.519 0.099 0.000 1.376 274 W CA 0.525 57.959 57.345 0.147 0.000 1.300 274 W CB 0.457 30.030 29.460 0.189 0.000 1.351 274 W HN 0.800 nan 8.180 nan 0.000 0.530 275 E N 0.000 120.011 120.200 -0.314 0.000 2.725 275 E HA 0.000 4.350 4.350 0.000 0.000 0.291 275 E CA 0.000 56.286 56.400 -0.190 0.000 0.976 275 E CB 0.000 29.672 29.700 -0.046 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440