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 2gtw_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 1 G C 0.000 174.755 174.900 -0.241 0.000 0.946 1 G CA 0.000 45.037 45.100 -0.105 0.000 0.502 2 S N 0.282 115.817 115.700 -0.275 0.000 2.593 2 S HA 0.640 5.121 4.470 0.019 0.000 0.269 2 S C -0.569 173.708 174.600 -0.538 0.000 1.334 2 S CA -0.203 57.826 58.200 -0.286 0.000 1.015 2 S CB 0.496 63.597 63.200 -0.165 0.000 0.912 2 S HN 0.521 nan 8.310 nan 0.000 0.541 3 H N -0.011 118.979 119.070 -0.133 0.000 2.980 3 H HA 0.577 5.144 4.556 0.019 0.000 0.367 3 H C -0.666 174.626 175.328 -0.059 0.000 1.206 3 H CA -0.604 55.368 56.048 -0.125 0.000 1.126 3 H CB 2.004 31.614 29.762 -0.254 0.000 1.838 3 H HN 0.704 nan 8.280 nan 0.000 0.552 4 S N 1.311 117.102 115.700 0.152 0.000 2.569 4 S HA 0.640 5.121 4.470 0.019 0.000 0.280 4 S C -0.633 174.090 174.600 0.205 0.000 1.111 4 S CA -0.935 57.368 58.200 0.171 0.000 0.887 4 S CB 2.668 65.989 63.200 0.201 0.000 1.095 4 S HN 0.587 nan 8.310 nan 0.000 0.476 5 M N 2.265 121.998 119.600 0.222 0.000 2.321 5 M HA 0.601 5.093 4.480 0.019 0.000 0.315 5 M C -1.329 175.122 176.300 0.252 0.000 1.052 5 M CA -0.371 55.084 55.300 0.257 0.000 0.936 5 M CB 1.629 34.395 32.600 0.277 0.000 1.639 5 M HN 0.888 nan 8.290 nan 0.000 0.433 6 R N 3.154 123.770 120.500 0.194 0.000 2.621 6 R HA 0.480 4.831 4.340 0.019 0.000 0.284 6 R C -2.067 174.100 176.300 -0.222 0.000 0.998 6 R CA -0.670 55.460 56.100 0.049 0.000 0.895 6 R CB 2.297 32.608 30.300 0.018 0.000 1.195 6 R HN 0.642 nan 8.270 nan 0.000 0.450 7 Y N 1.602 121.732 120.300 -0.283 0.000 2.377 7 Y HA 0.478 5.039 4.550 0.017 0.000 0.339 7 Y C -0.535 174.842 175.900 -0.871 0.000 1.011 7 Y CA -0.569 57.236 58.100 -0.493 0.000 1.093 7 Y CB 1.477 39.592 38.460 -0.575 0.000 1.201 7 Y HN 0.379 nan 8.280 nan 0.000 0.455 8 F N 3.409 123.053 119.950 -0.509 0.000 2.493 8 F HA 0.581 5.119 4.527 0.019 0.000 0.329 8 F C -1.153 174.191 175.800 -0.760 0.000 1.126 8 F CA -1.137 56.612 58.000 -0.418 0.000 0.937 8 F CB 1.095 39.986 39.000 -0.181 0.000 1.146 8 F HN 0.209 nan 8.300 nan 0.000 0.442 9 F N 0.586 120.550 119.950 0.023 0.000 2.540 9 F HA 0.680 5.217 4.527 0.017 0.000 0.317 9 F C -0.142 175.515 175.800 -0.238 0.000 1.104 9 F CA -0.871 57.010 58.000 -0.199 0.000 0.913 9 F CB 2.442 41.371 39.000 -0.119 0.000 1.170 9 F HN 0.219 nan 8.300 nan 0.000 0.450 10 T N 1.221 115.649 114.554 -0.210 0.000 2.879 10 T HA 0.534 4.895 4.350 0.019 0.000 0.290 10 T C -0.987 173.645 174.700 -0.113 0.000 0.993 10 T CA -0.804 61.215 62.100 -0.134 0.000 0.975 10 T CB 1.762 70.572 68.868 -0.096 0.000 0.981 10 T HN 0.524 nan 8.240 nan 0.000 0.439 11 S N 1.892 117.609 115.700 0.030 0.000 2.538 11 S HA 0.772 5.253 4.470 0.019 0.000 0.288 11 S C -1.138 173.546 174.600 0.140 0.000 1.108 11 S CA -0.536 57.771 58.200 0.179 0.000 0.971 11 S CB 0.950 64.358 63.200 0.346 0.000 1.041 11 S HN 0.503 nan 8.310 nan 0.000 0.483 12 V N 4.160 124.153 119.914 0.133 0.000 2.525 12 V HA 0.490 4.621 4.120 0.019 0.000 0.299 12 V C 0.113 176.271 176.094 0.107 0.000 1.034 12 V CA -0.916 61.442 62.300 0.097 0.000 0.863 12 V CB 1.603 33.454 31.823 0.047 0.000 0.999 12 V HN 0.967 nan 8.190 nan 0.000 0.423 13 S N 4.818 120.589 115.700 0.119 0.000 2.580 13 S HA 0.613 5.094 4.470 0.019 0.000 0.274 13 S C 0.038 174.679 174.600 0.068 0.000 1.329 13 S CA -0.737 57.530 58.200 0.111 0.000 1.036 13 S CB 0.628 63.918 63.200 0.151 0.000 0.919 13 S HN 0.875 nan 8.310 nan 0.000 0.515 14 R N 0.242 120.777 120.500 0.060 0.000 2.718 14 R HA 0.369 4.720 4.340 0.019 0.000 0.266 14 R C -3.411 172.911 176.300 0.036 0.000 1.776 14 R CA -1.692 54.429 56.100 0.036 0.000 1.567 14 R CB 0.124 30.440 30.300 0.028 0.000 1.336 14 R HN 0.345 nan 8.270 nan 0.000 0.619 15 P HA 0.035 nan 4.420 nan 0.000 0.263 15 P C 0.913 178.229 177.300 0.026 0.000 1.195 15 P CA 1.268 64.391 63.100 0.038 0.000 0.762 15 P CB 0.981 32.708 31.700 0.045 0.000 0.799 16 G N 3.571 112.385 108.800 0.025 0.000 2.205 16 G HA2 -0.318 3.653 3.960 0.019 0.000 0.261 16 G HA3 -0.318 3.653 3.960 0.019 0.000 0.261 16 G C 0.731 175.641 174.900 0.016 0.000 0.980 16 G CA -0.158 44.953 45.100 0.018 0.000 0.632 16 G HN 0.569 nan 8.290 nan 0.000 0.533 17 R N 0.064 120.575 120.500 0.018 0.000 2.629 17 R HA 0.514 4.865 4.340 0.019 0.000 0.386 17 R C 0.994 177.307 176.300 0.020 0.000 1.071 17 R CA 0.439 56.548 56.100 0.016 0.000 1.104 17 R CB 0.800 31.107 30.300 0.012 0.000 1.370 17 R HN 1.433 nan 8.270 nan 0.000 0.574 18 G N 0.830 109.645 108.800 0.024 0.000 2.434 18 G HA2 -0.164 3.807 3.960 0.019 0.000 0.671 18 G HA3 -0.164 3.807 3.960 0.019 0.000 0.671 18 G C -1.077 173.846 174.900 0.039 0.000 1.280 18 G CA -1.056 44.061 45.100 0.029 0.000 0.975 18 G HN 0.029 nan 8.290 nan 0.000 0.510 19 E N 0.681 120.907 120.200 0.044 0.000 2.408 19 E HA 0.349 4.710 4.350 0.019 0.000 0.259 19 E C -2.020 174.624 176.600 0.073 0.000 1.110 19 E CA -1.067 55.367 56.400 0.056 0.000 0.929 19 E CB 0.128 29.862 29.700 0.056 0.000 0.971 19 E HN 0.264 nan 8.360 nan 0.000 0.438 20 P HA 0.026 nan 4.420 nan 0.000 0.266 20 P C -0.100 177.287 177.300 0.145 0.000 1.195 20 P CA -0.016 63.155 63.100 0.118 0.000 0.768 20 P CB 0.410 32.196 31.700 0.144 0.000 0.838 21 R N 2.624 123.202 120.500 0.130 0.000 2.537 21 R HA 0.349 4.700 4.340 0.019 0.000 0.280 21 R C -1.260 175.183 176.300 0.239 0.000 1.058 21 R CA 0.303 56.484 56.100 0.135 0.000 1.057 21 R CB -0.631 29.711 30.300 0.071 0.000 0.973 21 R HN 0.380 nan 8.270 nan 0.000 0.438 22 F N 5.550 125.555 119.950 0.093 0.000 2.539 22 F HA 0.558 5.095 4.527 0.018 0.000 0.318 22 F C -1.260 174.634 175.800 0.156 0.000 1.135 22 F CA -0.975 57.111 58.000 0.144 0.000 0.915 22 F CB 1.137 40.274 39.000 0.229 0.000 1.176 22 F HN 0.410 nan 8.300 nan 0.000 0.440 23 I N 5.380 125.656 120.570 -0.490 0.000 2.533 23 I HA 0.698 4.879 4.170 0.019 0.000 0.290 23 I C -0.872 174.944 176.117 -0.502 0.000 1.056 23 I CA -0.864 60.234 61.300 -0.336 0.000 1.057 23 I CB 1.981 39.872 38.000 -0.181 0.000 1.240 23 I HN 0.743 nan 8.210 nan 0.000 0.423 24 A N 6.207 128.873 122.820 -0.257 0.000 2.355 24 A HA 0.911 5.243 4.320 0.019 0.000 0.317 24 A C -0.812 176.672 177.584 -0.166 0.000 1.094 24 A CA -0.576 51.304 52.037 -0.261 0.000 0.764 24 A CB 1.696 20.694 19.000 -0.005 0.000 1.230 24 A HN 0.615 nan 8.150 nan 0.000 0.448 25 V N -0.580 119.210 119.914 -0.206 0.000 2.925 25 V HA 0.998 5.129 4.120 0.019 0.000 0.311 25 V C 0.002 176.042 176.094 -0.090 0.000 1.104 25 V CA -0.131 62.087 62.300 -0.137 0.000 0.954 25 V CB 1.544 33.311 31.823 -0.094 0.000 1.022 25 V HN 1.531 nan 8.190 nan 0.000 0.427 26 G N 1.510 110.116 108.800 -0.324 0.000 2.495 26 G HA2 0.717 4.688 3.960 0.019 0.000 0.318 26 G HA3 0.717 4.688 3.960 0.019 0.000 0.318 26 G C -2.046 172.627 174.900 -0.377 0.000 1.257 26 G CA -0.672 44.102 45.100 -0.543 0.000 0.962 26 G HN 0.700 nan 8.290 nan 0.000 0.483 27 Y N 0.285 120.650 120.300 0.110 0.000 2.462 27 Y HA 0.522 5.083 4.550 0.020 0.000 0.346 27 Y C -0.086 176.103 175.900 0.481 0.000 0.976 27 Y CA -0.762 57.567 58.100 0.382 0.000 1.044 27 Y CB 2.923 41.575 38.460 0.321 0.000 1.230 27 Y HN 0.369 nan 8.280 nan 0.000 0.455 28 V N 4.352 124.636 119.914 0.617 0.000 2.384 28 V HA 0.272 4.403 4.120 0.019 0.000 0.287 28 V C -0.204 176.127 176.094 0.396 0.000 1.020 28 V CA -0.728 61.803 62.300 0.384 0.000 0.850 28 V CB 0.816 32.755 31.823 0.192 0.000 0.987 28 V HN 0.980 nan 8.190 nan 0.000 0.436 29 D N 3.410 124.002 120.400 0.321 0.000 3.608 29 D HA -0.239 4.412 4.640 0.019 0.000 0.152 29 D C 0.479 176.966 176.300 0.313 0.000 0.971 29 D CA 1.778 55.938 54.000 0.267 0.000 1.072 29 D CB -0.301 40.666 40.800 0.280 0.000 0.507 29 D HN 0.708 nan 8.370 nan 0.000 0.520 30 D N 0.725 121.335 120.400 0.350 0.000 2.427 30 D HA 0.159 4.810 4.640 0.019 0.000 0.224 30 D C -0.298 176.435 176.300 0.722 0.000 1.157 30 D CA 0.403 54.650 54.000 0.413 0.000 0.828 30 D CB 0.226 41.134 40.800 0.179 0.000 0.974 30 D HN 0.037 nan 8.370 nan 0.000 0.498 31 T N 0.883 115.857 114.554 0.699 0.000 2.791 31 T HA 0.167 4.528 4.350 0.019 0.000 0.288 31 T C -0.031 174.897 174.700 0.379 0.000 0.999 31 T CA -0.544 61.881 62.100 0.542 0.000 0.952 31 T CB 2.489 71.657 68.868 0.500 0.000 0.938 31 T HN -0.034 nan 8.240 nan 0.000 0.444 32 Q N 2.413 122.197 119.800 -0.027 0.000 2.352 32 Q HA 0.287 4.638 4.340 0.019 0.000 0.260 32 Q C -0.107 175.807 176.000 -0.144 0.000 0.976 32 Q CA -0.014 55.467 55.803 -0.537 0.000 0.881 32 Q CB 0.337 28.657 28.738 -0.696 0.000 1.235 32 Q HN 0.823 nan 8.270 nan 0.000 0.419 33 F N 2.167 121.913 119.950 -0.340 0.000 2.834 33 F HA 0.315 4.852 4.527 0.018 0.000 0.332 33 F C -0.618 175.035 175.800 -0.245 0.000 1.056 33 F CA -0.383 57.378 58.000 -0.398 0.000 1.178 33 F CB 0.349 38.997 39.000 -0.587 0.000 1.037 33 F HN 0.193 nan 8.300 nan 0.000 0.580 34 V N 0.519 120.002 119.914 -0.719 0.000 3.114 34 V HA 0.875 5.007 4.120 0.019 0.000 0.308 34 V C -0.953 174.987 176.094 -0.256 0.000 1.168 34 V CA -1.214 60.870 62.300 -0.360 0.000 1.015 34 V CB 1.930 33.592 31.823 -0.270 0.000 1.050 34 V HN 0.571 nan 8.190 nan 0.000 0.433 35 R N 1.606 122.056 120.500 -0.083 0.000 2.739 35 R HA 0.850 5.201 4.340 0.019 0.000 0.271 35 R C -2.078 174.290 176.300 0.114 0.000 1.010 35 R CA -0.653 55.424 56.100 -0.039 0.000 0.897 35 R CB 2.060 32.306 30.300 -0.091 0.000 1.236 35 R HN 0.887 nan 8.270 nan 0.000 0.466 36 F N 1.316 121.243 119.950 -0.038 0.000 2.561 36 F HA 0.477 5.015 4.527 0.019 0.000 0.313 36 F C -1.575 174.230 175.800 0.009 0.000 1.126 36 F CA -0.682 57.331 58.000 0.023 0.000 0.918 36 F CB 2.341 41.406 39.000 0.109 0.000 1.199 36 F HN 0.681 nan 8.300 nan 0.000 0.444 37 D N 2.858 122.868 120.400 -0.649 0.000 2.593 37 D HA 0.170 4.821 4.640 0.019 0.000 0.251 37 D C 0.705 176.591 176.300 -0.690 0.000 1.140 37 D CA 0.055 53.781 54.000 -0.456 0.000 0.855 37 D CB 2.212 42.854 40.800 -0.263 0.000 1.267 37 D HN 0.598 nan 8.370 nan 0.000 0.532 38 S N 2.684 118.193 115.700 -0.318 0.000 2.419 38 S HA -0.194 4.287 4.470 0.019 0.000 0.235 38 S C 0.865 175.409 174.600 -0.094 0.000 1.019 38 S CA 1.044 59.189 58.200 -0.092 0.000 0.982 38 S CB 0.064 63.394 63.200 0.216 0.000 0.789 38 S HN 0.396 nan 8.310 nan 0.000 0.490 39 D N 1.730 122.068 120.400 -0.102 0.000 2.339 39 D HA 0.477 5.128 4.640 0.019 0.000 0.217 39 D C 0.762 177.003 176.300 -0.100 0.000 1.050 39 D CA 0.544 54.501 54.000 -0.071 0.000 0.856 39 D CB 0.264 41.037 40.800 -0.046 0.000 0.922 39 D HN 0.611 nan 8.370 nan 0.000 0.518 40 A N 0.263 122.985 122.820 -0.163 0.000 2.272 40 A HA 0.616 4.947 4.320 0.019 0.000 0.275 40 A C 1.489 179.004 177.584 -0.115 0.000 1.096 40 A CA 0.193 52.144 52.037 -0.144 0.000 0.822 40 A CB 0.697 19.588 19.000 -0.182 0.000 1.088 40 A HN 0.101 nan 8.150 nan 0.000 0.495 41 A N 0.091 122.861 122.820 -0.084 0.000 1.968 41 A HA 0.012 4.344 4.320 0.019 0.000 0.217 41 A C 2.331 179.888 177.584 -0.044 0.000 1.169 41 A CA 2.087 54.091 52.037 -0.054 0.000 0.638 41 A CB -0.980 17.993 19.000 -0.045 0.000 0.812 41 A HN 1.554 nan 8.150 nan 0.000 0.446 42 S N -1.851 113.815 115.700 -0.058 0.000 2.406 42 S HA -0.124 4.357 4.470 0.019 0.000 0.228 42 S C 0.896 175.506 174.600 0.016 0.000 1.020 42 S CA 1.046 59.229 58.200 -0.028 0.000 0.965 42 S CB -0.236 62.939 63.200 -0.041 0.000 0.798 42 S HN 0.505 nan 8.310 nan 0.000 0.488 43 Q N 0.371 120.173 119.800 0.004 0.000 2.481 43 Q HA -0.131 4.220 4.340 0.019 0.000 0.272 43 Q C -0.734 175.465 176.000 0.333 0.000 1.157 43 Q CA 0.973 56.864 55.803 0.148 0.000 0.935 43 Q CB -1.314 27.511 28.738 0.144 0.000 1.338 43 Q HN 0.658 nan 8.270 nan 0.000 0.494 44 R N -0.325 120.337 120.500 0.269 0.000 2.807 44 R HA 0.539 4.890 4.340 0.019 0.000 0.276 44 R C 0.278 176.822 176.300 0.407 0.000 0.979 44 R CA -1.342 54.930 56.100 0.287 0.000 0.928 44 R CB 0.817 31.194 30.300 0.128 0.000 1.191 44 R HN 0.143 nan 8.270 nan 0.000 0.471 45 M N 1.643 121.474 119.600 0.385 0.000 2.252 45 M HA 0.060 4.551 4.480 0.019 0.000 0.348 45 M C -0.490 175.975 176.300 0.275 0.000 1.334 45 M CA 1.205 56.730 55.300 0.375 0.000 1.071 45 M CB 0.288 33.085 32.600 0.327 0.000 1.763 45 M HN 0.384 nan 8.290 nan 0.000 0.452 46 E N 6.176 126.467 120.200 0.151 0.000 2.256 46 E HA 0.513 4.874 4.350 0.019 0.000 0.267 46 E C -2.532 174.022 176.600 -0.076 0.000 0.892 46 E CA -2.158 54.183 56.400 -0.099 0.000 0.775 46 E CB 1.418 31.058 29.700 -0.101 0.000 1.207 46 E HN 0.464 nan 8.360 nan 0.000 0.420 47 P HA 0.115 nan 4.420 nan 0.000 0.271 47 P C -0.268 176.955 177.300 -0.129 0.000 1.216 47 P CA -0.230 62.820 63.100 -0.084 0.000 0.776 47 P CB 0.831 32.413 31.700 -0.198 0.000 0.881 48 R N 0.782 121.194 120.500 -0.148 0.000 2.590 48 R HA 0.511 4.862 4.340 0.019 0.000 0.410 48 R C -0.105 176.058 176.300 -0.228 0.000 1.010 48 R CA -0.293 55.697 56.100 -0.182 0.000 1.155 48 R CB 0.755 30.937 30.300 -0.196 0.000 1.455 48 R HN 0.546 nan 8.270 nan 0.000 0.567 49 A N 1.124 123.745 122.820 -0.332 0.000 2.449 49 A HA 0.615 4.946 4.320 0.019 0.000 0.302 49 A C -2.140 175.162 177.584 -0.471 0.000 1.048 49 A CA -1.221 50.509 52.037 -0.512 0.000 0.708 49 A CB 1.910 20.248 19.000 -1.103 0.000 1.274 49 A HN -0.184 nan 8.150 nan 0.000 0.410 50 P HA -0.121 nan 4.420 nan 0.000 0.218 50 P C 1.236 178.503 177.300 -0.056 0.000 1.149 50 P CA 1.338 64.368 63.100 -0.116 0.000 0.817 50 P CB -0.129 31.572 31.700 0.002 0.000 0.785 51 W N -0.928 120.394 121.300 0.036 0.000 2.800 51 W HA 0.154 4.824 4.660 0.018 0.000 0.249 51 W C 1.186 177.731 176.519 0.044 0.000 1.294 51 W CA -0.235 57.129 57.345 0.033 0.000 1.402 51 W CB -1.203 28.263 29.460 0.010 0.000 1.126 51 W HN -0.132 nan 8.180 nan 0.000 0.652 52 I N 1.649 122.107 120.570 -0.187 0.000 3.427 52 I HA -0.030 4.151 4.170 0.019 0.000 0.288 52 I C 2.171 178.414 176.117 0.210 0.000 1.249 52 I CA 0.907 62.187 61.300 -0.034 0.000 1.421 52 I CB -0.233 37.665 38.000 -0.170 0.000 1.086 52 I HN -0.141 nan 8.210 nan 0.000 0.448 53 E N 0.377 120.665 120.200 0.147 0.000 2.209 53 E HA -0.285 4.076 4.350 0.019 0.000 0.196 53 E C 1.743 178.489 176.600 0.243 0.000 0.993 53 E CA 1.269 57.779 56.400 0.183 0.000 0.819 53 E CB -0.158 29.568 29.700 0.043 0.000 0.745 53 E HN 0.713 nan 8.360 nan 0.000 0.477 54 Q N 0.909 120.829 119.800 0.200 0.000 2.472 54 Q HA -0.004 4.347 4.340 0.019 0.000 0.208 54 Q C 0.175 176.289 176.000 0.190 0.000 0.958 54 Q CA 0.395 56.305 55.803 0.178 0.000 0.932 54 Q CB 0.086 28.910 28.738 0.143 0.000 1.007 54 Q HN 0.026 nan 8.270 nan 0.000 0.508 55 E N 1.773 122.084 120.200 0.184 0.000 2.398 55 E HA 0.168 4.529 4.350 0.019 0.000 0.263 55 E C 0.266 177.020 176.600 0.256 0.000 1.046 55 E CA 0.528 56.949 56.400 0.036 0.000 0.908 55 E CB 0.764 30.097 29.700 -0.612 0.000 0.963 55 E HN 0.364 nan 8.360 nan 0.000 0.431 56 G N 2.050 110.975 108.800 0.207 0.000 2.543 56 G HA2 0.222 4.193 3.960 0.019 0.000 0.290 56 G HA3 0.222 4.193 3.960 0.019 0.000 0.290 56 G C -1.646 173.471 174.900 0.362 0.000 1.310 56 G CA -0.912 44.351 45.100 0.271 0.000 1.025 56 G HN 0.288 nan 8.290 nan 0.000 0.502 57 P HA -0.040 nan 4.420 nan 0.000 0.218 57 P C 1.266 178.718 177.300 0.254 0.000 1.148 57 P CA 1.073 64.354 63.100 0.302 0.000 0.822 57 P CB 0.260 32.077 31.700 0.196 0.000 0.784 58 E N -1.472 118.846 120.200 0.197 0.000 2.077 58 E HA -0.208 4.153 4.350 0.019 0.000 0.193 58 E C 1.982 178.656 176.600 0.122 0.000 0.989 58 E CA 1.024 57.513 56.400 0.148 0.000 0.800 58 E CB -1.086 28.700 29.700 0.143 0.000 0.746 58 E HN 0.330 nan 8.360 nan 0.000 0.452 59 Y N -0.573 119.718 120.300 -0.014 0.000 2.114 59 Y HA -0.258 4.303 4.550 0.018 0.000 0.284 59 Y C 1.688 177.431 175.900 -0.261 0.000 1.143 59 Y CA 1.783 59.757 58.100 -0.210 0.000 1.135 59 Y CB -0.403 37.833 38.460 -0.373 0.000 0.980 59 Y HN 0.075 nan 8.280 nan 0.000 0.499 60 W N 0.785 122.217 121.300 0.220 0.000 2.363 60 W HA -0.167 4.504 4.660 0.019 0.000 0.296 60 W C 2.138 178.655 176.519 -0.003 0.000 1.212 60 W CA 1.008 58.412 57.345 0.097 0.000 1.260 60 W CB -0.414 29.145 29.460 0.166 0.000 1.131 60 W HN 0.078 nan 8.180 nan 0.000 0.530 61 D N -0.487 120.034 120.400 0.201 0.000 2.117 61 D HA -0.121 4.530 4.640 0.019 0.000 0.197 61 D C 2.383 178.684 176.300 0.003 0.000 0.987 61 D CA 1.827 55.887 54.000 0.100 0.000 0.829 61 D CB -1.065 39.791 40.800 0.093 0.000 0.961 61 D HN 0.221 nan 8.370 nan 0.000 0.460 62 G N 0.835 109.595 108.800 -0.066 0.000 2.394 62 G HA2 -0.198 3.773 3.960 0.019 0.000 0.215 62 G HA3 -0.198 3.773 3.960 0.019 0.000 0.215 62 G C 1.510 176.284 174.900 -0.211 0.000 1.165 62 G CA 0.313 45.335 45.100 -0.130 0.000 0.784 62 G HN 0.112 nan 8.290 nan 0.000 0.535 63 E N 0.694 120.689 120.200 -0.341 0.000 2.110 63 E HA -0.095 4.266 4.350 0.019 0.000 0.193 63 E C 2.720 179.210 176.600 -0.183 0.000 0.988 63 E CA 1.329 57.519 56.400 -0.349 0.000 0.804 63 E CB -0.799 28.583 29.700 -0.530 0.000 0.745 63 E HN 0.328 nan 8.360 nan 0.000 0.458 64 T N 1.139 115.647 114.554 -0.076 0.000 2.708 64 T HA -0.155 4.206 4.350 0.019 0.000 0.266 64 T C 1.956 176.584 174.700 -0.119 0.000 1.037 64 T CA 1.438 63.507 62.100 -0.050 0.000 1.146 64 T CB -0.112 68.795 68.868 0.064 0.000 0.865 64 T HN 0.164 nan 8.240 nan 0.000 0.435 65 R N 1.128 121.576 120.500 -0.087 0.000 2.083 65 R HA -0.112 4.240 4.340 0.019 0.000 0.237 65 R C 2.302 178.534 176.300 -0.114 0.000 1.137 65 R CA 1.616 57.664 56.100 -0.086 0.000 0.951 65 R CB -0.085 30.179 30.300 -0.061 0.000 0.851 65 R HN 0.305 nan 8.270 nan 0.000 0.434 66 K N -0.322 119.999 120.400 -0.131 0.000 2.057 66 K HA -0.098 4.233 4.320 0.019 0.000 0.207 66 K C 1.975 178.500 176.600 -0.124 0.000 1.049 66 K CA 1.328 57.551 56.287 -0.106 0.000 0.931 66 K CB -0.187 32.223 32.500 -0.150 0.000 0.714 66 K HN 0.063 nan 8.250 nan 0.000 0.440 67 V N 1.596 121.356 119.914 -0.257 0.000 2.548 67 V HA -0.207 3.924 4.120 0.019 0.000 0.249 67 V C 1.650 177.517 176.094 -0.378 0.000 1.055 67 V CA 1.659 63.763 62.300 -0.328 0.000 1.065 67 V CB -0.162 31.432 31.823 -0.382 0.000 0.681 67 V HN 0.246 nan 8.190 nan 0.000 0.462 68 K N 0.112 120.277 120.400 -0.391 0.000 2.097 68 K HA -0.040 4.291 4.320 0.019 0.000 0.205 68 K C 2.232 178.707 176.600 -0.207 0.000 1.050 68 K CA 1.319 57.419 56.287 -0.313 0.000 0.938 68 K CB -0.358 32.027 32.500 -0.192 0.000 0.718 68 K HN 0.538 nan 8.250 nan 0.000 0.442 69 A N 1.029 123.770 122.820 -0.131 0.000 1.898 69 A HA -0.181 4.150 4.320 0.019 0.000 0.216 69 A C 1.669 179.194 177.584 -0.098 0.000 1.181 69 A CA 1.476 53.455 52.037 -0.097 0.000 0.620 69 A CB -0.665 18.294 19.000 -0.067 0.000 0.819 69 A HN 0.252 nan 8.150 nan 0.000 0.442 70 H N -0.654 118.276 119.070 -0.233 0.000 2.353 70 H HA -0.081 4.486 4.556 0.018 0.000 0.300 70 H C 2.619 177.747 175.328 -0.334 0.000 1.090 70 H CA 1.604 57.530 56.048 -0.202 0.000 1.327 70 H CB -0.264 29.402 29.762 -0.160 0.000 1.383 70 H HN 0.506 nan 8.280 nan 0.000 0.508 71 S N -0.241 115.086 115.700 -0.622 0.000 2.370 71 S HA -0.239 4.242 4.470 0.019 0.000 0.226 71 S C 2.193 176.557 174.600 -0.393 0.000 1.033 71 S CA 1.603 59.153 58.200 -1.084 0.000 1.011 71 S CB -0.069 62.588 63.200 -0.904 0.000 0.852 71 S HN 0.366 nan 8.310 nan 0.000 0.457 72 Q N 0.743 120.399 119.800 -0.240 0.000 2.119 72 Q HA -0.018 4.333 4.340 0.019 0.000 0.201 72 Q C 2.083 178.018 176.000 -0.109 0.000 0.972 72 Q CA 2.257 57.981 55.803 -0.132 0.000 0.847 72 Q CB -1.153 27.520 28.738 -0.108 0.000 0.903 72 Q HN 0.551 nan 8.270 nan 0.000 0.433 73 T N 0.317 114.786 114.554 -0.142 0.000 2.746 73 T HA -0.136 4.225 4.350 0.019 0.000 0.267 73 T C 1.377 175.983 174.700 -0.156 0.000 1.039 73 T CA 1.437 63.434 62.100 -0.170 0.000 1.142 73 T CB -0.340 68.373 68.868 -0.258 0.000 0.866 73 T HN 0.440 nan 8.240 nan 0.000 0.444 74 H N 0.807 119.862 119.070 -0.025 0.000 2.423 74 H HA 0.115 4.682 4.556 0.018 0.000 0.297 74 H C 2.582 177.943 175.328 0.055 0.000 1.075 74 H CA 0.908 57.003 56.048 0.078 0.000 1.342 74 H CB 0.030 29.894 29.762 0.170 0.000 1.395 74 H HN 0.284 nan 8.280 nan 0.000 0.530 75 R N 0.184 120.742 120.500 0.096 0.000 2.073 75 R HA -0.088 4.263 4.340 0.019 0.000 0.234 75 R C 2.440 178.754 176.300 0.023 0.000 1.134 75 R CA 1.140 57.276 56.100 0.059 0.000 0.952 75 R CB -0.185 30.125 30.300 0.017 0.000 0.850 75 R HN 0.070 nan 8.270 nan 0.000 0.433 76 V N 1.514 121.418 119.914 -0.016 0.000 2.343 76 V HA -0.233 3.898 4.120 0.019 0.000 0.247 76 V C 1.570 177.622 176.094 -0.070 0.000 1.051 76 V CA 1.892 64.163 62.300 -0.048 0.000 1.036 76 V CB -0.466 31.317 31.823 -0.066 0.000 0.654 76 V HN 0.255 nan 8.190 nan 0.000 0.451 77 D N 0.218 120.585 120.400 -0.055 0.000 2.123 77 D HA -0.162 4.489 4.640 0.019 0.000 0.196 77 D C 2.130 178.371 176.300 -0.098 0.000 0.992 77 D CA 1.208 55.158 54.000 -0.083 0.000 0.833 77 D CB -0.359 40.466 40.800 0.041 0.000 0.954 77 D HN 0.335 nan 8.370 nan 0.000 0.455 78 L N 0.431 121.661 121.223 0.013 0.000 2.043 78 L HA -0.149 4.202 4.340 0.019 0.000 0.212 78 L C 2.531 179.377 176.870 -0.040 0.000 1.075 78 L CA 1.640 56.504 54.840 0.039 0.000 0.752 78 L CB -0.616 41.516 42.059 0.122 0.000 0.891 78 L HN 0.118 nan 8.230 nan 0.000 0.432 79 G N -1.488 107.276 108.800 -0.059 0.000 2.394 79 G HA2 -0.189 3.782 3.960 0.019 0.000 0.215 79 G HA3 -0.189 3.782 3.960 0.019 0.000 0.215 79 G C 1.558 176.351 174.900 -0.177 0.000 1.165 79 G CA 1.053 46.103 45.100 -0.083 0.000 0.784 79 G HN 0.290 nan 8.290 nan 0.000 0.535 80 T N 1.728 116.123 114.554 -0.265 0.000 2.708 80 T HA -0.075 4.286 4.350 0.019 0.000 0.266 80 T C 2.267 176.562 174.700 -0.674 0.000 1.037 80 T CA 0.733 62.540 62.100 -0.489 0.000 1.146 80 T CB -0.161 68.368 68.868 -0.565 0.000 0.865 80 T HN -0.008 nan 8.240 nan 0.000 0.435 81 L N 0.996 121.883 121.223 -0.559 0.000 2.141 81 L HA 0.079 4.430 4.340 0.019 0.000 0.209 81 L C 2.494 179.250 176.870 -0.190 0.000 1.094 81 L CA 1.438 55.965 54.840 -0.521 0.000 0.763 81 L CB -1.102 40.395 42.059 -0.936 0.000 0.908 81 L HN 0.217 nan 8.230 nan 0.000 0.437 82 R N -0.823 119.586 120.500 -0.151 0.000 2.096 82 R HA -0.127 4.224 4.340 0.019 0.000 0.235 82 R C 2.218 178.519 176.300 0.001 0.000 1.127 82 R CA 1.206 57.280 56.100 -0.042 0.000 0.968 82 R CB -0.460 29.814 30.300 -0.042 0.000 0.861 82 R HN 0.460 nan 8.270 nan 0.000 0.440 83 G N -0.336 108.420 108.800 -0.073 0.000 2.394 83 G HA2 -0.236 3.735 3.960 0.019 0.000 0.215 83 G HA3 -0.236 3.735 3.960 0.019 0.000 0.215 83 G C 0.924 175.860 174.900 0.061 0.000 1.165 83 G CA 0.330 45.413 45.100 -0.028 0.000 0.784 83 G HN 0.223 nan 8.290 nan 0.000 0.535 84 Y N -0.226 119.997 120.300 -0.129 0.000 2.274 84 Y HA 0.005 4.567 4.550 0.020 0.000 0.290 84 Y C 1.928 177.632 175.900 -0.327 0.000 1.145 84 Y CA -0.013 57.931 58.100 -0.261 0.000 1.203 84 Y CB -0.555 37.670 38.460 -0.391 0.000 0.984 84 Y HN 0.315 nan 8.280 nan 0.000 0.533 85 Y N -0.499 119.884 120.300 0.137 0.000 2.485 85 Y HA 0.143 4.703 4.550 0.017 0.000 0.260 85 Y C 0.925 176.870 175.900 0.074 0.000 1.173 85 Y CA -0.407 57.759 58.100 0.111 0.000 1.252 85 Y CB -0.306 38.245 38.460 0.151 0.000 1.123 85 Y HN 0.020 nan 8.280 nan 0.000 0.524 86 N N 1.800 120.589 118.700 0.149 0.000 2.714 86 N HA -0.246 4.505 4.740 0.019 0.000 0.252 86 N C -0.895 174.682 175.510 0.111 0.000 1.014 86 N CA 0.621 53.732 53.050 0.103 0.000 0.735 86 N CB -0.873 37.663 38.487 0.081 0.000 0.924 86 N HN 0.502 nan 8.380 nan 0.000 0.540 87 Q N -0.283 119.583 119.800 0.110 0.000 2.214 87 Q HA 0.484 4.835 4.340 0.019 0.000 0.251 87 Q C 0.480 176.537 176.000 0.094 0.000 0.936 87 Q CA -0.548 55.318 55.803 0.105 0.000 0.894 87 Q CB 1.173 29.949 28.738 0.062 0.000 1.252 87 Q HN 0.515 nan 8.270 nan 0.000 0.448 88 S N 0.105 115.873 115.700 0.114 0.000 2.608 88 S HA 0.022 4.503 4.470 0.019 0.000 0.261 88 S C 0.882 175.547 174.600 0.108 0.000 1.314 88 S CA -0.608 57.648 58.200 0.094 0.000 0.992 88 S CB 1.029 64.278 63.200 0.080 0.000 0.935 88 S HN 0.785 nan 8.310 nan 0.000 0.564 89 E N 0.717 120.964 120.200 0.079 0.000 2.204 89 E HA -0.140 4.221 4.350 0.019 0.000 0.195 89 E C 1.969 178.620 176.600 0.084 0.000 0.990 89 E CA 1.200 57.645 56.400 0.075 0.000 0.821 89 E CB -0.491 29.238 29.700 0.050 0.000 0.750 89 E HN 0.800 nan 8.360 nan 0.000 0.477 90 A N 0.726 123.591 122.820 0.076 0.000 1.968 90 A HA 0.101 4.432 4.320 0.019 0.000 0.217 90 A C 1.500 179.110 177.584 0.044 0.000 1.169 90 A CA 1.088 53.156 52.037 0.052 0.000 0.638 90 A CB -0.496 18.527 19.000 0.039 0.000 0.812 90 A HN 0.251 nan 8.150 nan 0.000 0.446 91 G N -0.754 108.086 108.800 0.066 0.000 2.476 91 G HA2 0.421 4.393 3.960 0.019 0.000 0.286 91 G HA3 0.421 4.393 3.960 0.019 0.000 0.286 91 G C -0.102 174.741 174.900 -0.095 0.000 1.177 91 G CA 0.376 45.451 45.100 -0.042 0.000 0.870 91 G HN 0.286 nan 8.290 nan 0.000 0.528 92 S N -0.010 115.557 115.700 -0.222 0.000 2.525 92 S HA 0.498 4.979 4.470 0.019 0.000 0.278 92 S C -0.384 173.950 174.600 -0.443 0.000 1.234 92 S CA -0.706 57.385 58.200 -0.182 0.000 1.058 92 S CB 0.225 63.358 63.200 -0.112 0.000 0.983 92 S HN 0.579 nan 8.310 nan 0.000 0.495 93 H N 1.655 120.728 119.070 0.004 0.000 2.894 93 H HA 0.485 5.052 4.556 0.018 0.000 0.368 93 H C -0.732 174.595 175.328 -0.002 0.000 1.181 93 H CA -0.626 55.395 56.048 -0.046 0.000 1.146 93 H CB 1.981 31.756 29.762 0.020 0.000 1.839 93 H HN 0.538 nan 8.280 nan 0.000 0.557 94 T N 1.654 116.244 114.554 0.061 0.000 2.848 94 T HA 0.361 4.723 4.350 0.019 0.000 0.285 94 T C -0.278 174.509 174.700 0.145 0.000 0.995 94 T CA -0.602 61.539 62.100 0.069 0.000 0.970 94 T CB 1.811 70.672 68.868 -0.011 0.000 0.976 94 T HN 0.157 nan 8.240 nan 0.000 0.441 95 V N 3.438 123.451 119.914 0.165 0.000 2.513 95 V HA 0.536 4.668 4.120 0.019 0.000 0.299 95 V C -0.489 175.582 176.094 -0.039 0.000 1.035 95 V CA -0.692 61.674 62.300 0.109 0.000 0.889 95 V CB 1.905 33.855 31.823 0.212 0.000 0.988 95 V HN 0.837 nan 8.190 nan 0.000 0.440 96 Q N 3.410 123.124 119.800 -0.143 0.000 2.347 96 Q HA 0.648 4.999 4.340 0.019 0.000 0.271 96 Q C -0.914 175.001 176.000 -0.142 0.000 1.064 96 Q CA -0.697 55.055 55.803 -0.085 0.000 0.800 96 Q CB 3.256 32.001 28.738 0.012 0.000 1.304 96 Q HN 0.645 nan 8.270 nan 0.000 0.438 97 R N 2.489 123.017 120.500 0.047 0.000 2.686 97 R HA 0.642 4.993 4.340 0.019 0.000 0.283 97 R C -1.653 174.815 176.300 0.281 0.000 0.978 97 R CA -0.584 55.635 56.100 0.199 0.000 0.897 97 R CB 1.685 32.233 30.300 0.413 0.000 1.192 97 R HN 0.604 nan 8.270 nan 0.000 0.457 98 M N 5.056 124.765 119.600 0.182 0.000 2.326 98 M HA 0.347 4.838 4.480 0.019 0.000 0.292 98 M C -2.097 174.323 176.300 0.200 0.000 1.081 98 M CA -0.631 54.679 55.300 0.015 0.000 0.919 98 M CB 1.908 34.443 32.600 -0.109 0.000 1.634 98 M HN 0.736 nan 8.290 nan 0.000 0.451 99 Y N 1.570 122.022 120.300 0.254 0.000 2.625 99 Y HA 0.953 5.514 4.550 0.017 0.000 0.338 99 Y C -0.477 175.636 175.900 0.355 0.000 1.123 99 Y CA -0.479 57.849 58.100 0.379 0.000 1.046 99 Y CB 1.154 39.915 38.460 0.501 0.000 1.299 99 Y HN 0.927 nan 8.280 nan 0.000 0.464 100 G N -0.695 108.349 108.800 0.408 0.000 2.323 100 G HA2 0.477 4.448 3.960 0.019 0.000 0.291 100 G HA3 0.477 4.448 3.960 0.019 0.000 0.291 100 G C -1.676 172.956 174.900 -0.447 0.000 1.278 100 G CA -0.410 44.806 45.100 0.193 0.000 0.860 100 G HN 1.635 nan 8.290 nan 0.000 0.504 101 c N -0.857 117.614 118.600 -0.215 0.000 2.994 101 c HA 0.891 5.472 4.570 0.019 0.000 0.305 101 c C -1.353 172.722 174.090 -0.025 0.000 1.251 101 c CA -1.210 55.008 56.329 -0.185 0.000 1.478 101 c CB 1.638 44.192 42.510 0.072 0.000 1.922 101 c HN 0.718 nan 8.230 nan 0.000 0.472 102 D N 1.131 121.500 120.400 -0.052 0.000 2.252 102 D HA 0.643 5.295 4.640 0.019 0.000 0.245 102 D C -0.095 176.131 176.300 -0.123 0.000 1.009 102 D CA -0.119 53.871 54.000 -0.016 0.000 0.870 102 D CB 2.098 42.906 40.800 0.014 0.000 1.251 102 D HN 0.918 nan 8.370 nan 0.000 0.460 103 V N -1.348 118.526 119.914 -0.066 0.000 2.815 103 V HA 0.966 5.097 4.120 0.019 0.000 0.314 103 V C 0.543 176.600 176.094 -0.060 0.000 1.064 103 V CA -0.639 61.624 62.300 -0.062 0.000 0.952 103 V CB 1.531 33.335 31.823 -0.032 0.000 1.020 103 V HN 0.505 nan 8.190 nan 0.000 0.439 104 G N 1.531 110.317 108.800 -0.023 0.000 2.543 104 G HA2 0.418 4.389 3.960 0.019 0.000 0.267 104 G HA3 0.418 4.389 3.960 0.019 0.000 0.267 104 G C 0.906 175.845 174.900 0.065 0.000 1.406 104 G CA 0.076 45.172 45.100 -0.007 0.000 1.048 104 G HN 1.411 nan 8.290 nan 0.000 0.548 105 S N -0.454 115.300 115.700 0.089 0.000 2.489 105 S HA -0.080 4.401 4.470 0.019 0.000 0.228 105 S C 1.351 176.129 174.600 0.297 0.000 0.995 105 S CA 1.356 59.664 58.200 0.179 0.000 0.934 105 S CB -0.076 63.187 63.200 0.105 0.000 0.771 105 S HN 0.627 nan 8.310 nan 0.000 0.522 106 D N -0.757 119.775 120.400 0.220 0.000 2.349 106 D HA -0.065 4.586 4.640 0.019 0.000 0.224 106 D C -0.123 176.374 176.300 0.329 0.000 1.029 106 D CA -0.246 53.876 54.000 0.204 0.000 0.879 106 D CB -0.822 40.044 40.800 0.109 0.000 0.906 106 D HN 0.436 nan 8.370 nan 0.000 0.528 107 W N 0.501 121.820 121.300 0.032 0.000 3.456 107 W HA -0.233 4.438 4.660 0.019 0.000 0.314 107 W C -0.136 176.404 176.519 0.035 0.000 1.192 107 W CA -0.376 56.991 57.345 0.036 0.000 0.654 107 W CB -2.485 26.984 29.460 0.015 0.000 2.251 107 W HN 0.048 nan 8.180 nan 0.000 1.360 108 R N 0.064 120.688 120.500 0.207 0.000 2.598 108 R HA 0.489 4.840 4.340 0.019 0.000 0.279 108 R C 0.285 176.674 176.300 0.147 0.000 0.984 108 R CA -1.308 54.892 56.100 0.165 0.000 0.999 108 R CB 0.669 31.050 30.300 0.135 0.000 1.114 108 R HN -0.145 nan 8.270 nan 0.000 0.493 109 F N 2.316 122.284 119.950 0.030 0.000 2.623 109 F HA -0.152 4.384 4.527 0.015 0.000 0.386 109 F C 0.561 176.373 175.800 0.019 0.000 1.068 109 F CA 0.449 58.456 58.000 0.011 0.000 1.265 109 F CB 0.444 39.440 39.000 -0.006 0.000 1.026 109 F HN 0.428 nan 8.300 nan 0.000 0.568 110 L N 5.270 126.010 121.223 -0.804 0.000 2.515 110 L HA 0.432 4.783 4.340 0.019 0.000 0.202 110 L C 0.059 176.412 176.870 -0.862 0.000 1.056 110 L CA 0.626 55.100 54.840 -0.610 0.000 0.847 110 L CB -0.085 41.800 42.059 -0.290 0.000 1.131 110 L HN 0.729 nan 8.230 nan 0.000 0.484 111 R N -1.216 118.684 120.500 -1.001 0.000 2.643 111 R HA 0.578 4.929 4.340 0.019 0.000 0.269 111 R C -1.204 174.912 176.300 -0.306 0.000 1.037 111 R CA -0.206 55.606 56.100 -0.480 0.000 0.894 111 R CB 1.499 31.751 30.300 -0.080 0.000 1.238 111 R HN 0.193 nan 8.270 nan 0.000 0.459 112 G N 1.671 110.534 108.800 0.105 0.000 2.569 112 G HA2 0.681 4.652 3.960 0.019 0.000 0.300 112 G HA3 0.681 4.652 3.960 0.019 0.000 0.300 112 G C -1.853 173.080 174.900 0.055 0.000 1.269 112 G CA -0.631 44.481 45.100 0.021 0.000 0.959 112 G HN 0.497 nan 8.290 nan 0.000 0.478 113 Y N -1.142 119.322 120.300 0.273 0.000 2.581 113 Y HA 0.762 5.322 4.550 0.016 0.000 0.337 113 Y C -0.880 175.259 175.900 0.397 0.000 1.108 113 Y CA -1.528 56.733 58.100 0.268 0.000 1.033 113 Y CB 1.982 40.557 38.460 0.192 0.000 1.318 113 Y HN 0.721 nan 8.280 nan 0.000 0.459 114 H N 2.564 121.910 119.070 0.460 0.000 3.179 114 H HA 0.338 4.904 4.556 0.016 0.000 0.331 114 H C -1.984 173.661 175.328 0.528 0.000 1.013 114 H CA -0.499 55.853 56.048 0.508 0.000 1.430 114 H CB 1.835 31.850 29.762 0.421 0.000 1.895 114 H HN 0.999 nan 8.280 nan 0.000 0.468 115 Q N 4.284 124.191 119.800 0.179 0.000 2.421 115 Q HA 0.367 4.718 4.340 0.019 0.000 0.280 115 Q C -1.816 174.372 176.000 0.314 0.000 1.085 115 Q CA -1.198 54.797 55.803 0.320 0.000 0.807 115 Q CB 3.195 32.108 28.738 0.291 0.000 1.405 115 Q HN 0.483 nan 8.270 nan 0.000 0.419 116 Y N -0.098 120.379 120.300 0.294 0.000 2.524 116 Y HA 0.723 5.284 4.550 0.018 0.000 0.347 116 Y C -1.683 174.421 175.900 0.341 0.000 1.005 116 Y CA -0.469 57.830 58.100 0.332 0.000 1.025 116 Y CB 2.470 41.194 38.460 0.439 0.000 1.275 116 Y HN 0.966 nan 8.280 nan 0.000 0.460 117 A N 3.864 126.870 122.820 0.310 0.000 2.435 117 A HA 0.673 5.004 4.320 0.019 0.000 0.304 117 A C -2.589 175.185 177.584 0.317 0.000 1.064 117 A CA -0.578 51.661 52.037 0.336 0.000 0.727 117 A CB 1.212 20.326 19.000 0.189 0.000 1.284 117 A HN 0.667 nan 8.150 nan 0.000 0.415 118 Y N 1.183 121.597 120.300 0.189 0.000 2.361 118 Y HA 0.437 4.997 4.550 0.017 0.000 0.337 118 Y C -0.229 175.697 175.900 0.043 0.000 0.965 118 Y CA -1.021 57.122 58.100 0.071 0.000 1.091 118 Y CB 1.248 39.706 38.460 -0.003 0.000 1.182 118 Y HN 0.885 nan 8.280 nan 0.000 0.450 119 D N 4.543 124.730 120.400 -0.356 0.000 2.701 119 D HA -0.189 4.462 4.640 0.019 0.000 0.235 119 D C 1.151 177.376 176.300 -0.124 0.000 1.155 119 D CA 1.986 55.796 54.000 -0.317 0.000 0.649 119 D CB -1.114 39.388 40.800 -0.497 0.000 1.050 119 D HN 1.282 nan 8.370 nan 0.000 0.425 120 G N -0.424 108.354 108.800 -0.036 0.000 2.159 120 G HA2 -0.356 3.615 3.960 0.019 0.000 0.256 120 G HA3 -0.356 3.615 3.960 0.019 0.000 0.256 120 G C 0.268 175.191 174.900 0.038 0.000 0.977 120 G CA 0.720 45.821 45.100 0.001 0.000 0.652 120 G HN 0.621 nan 8.290 nan 0.000 0.531 121 K N 0.708 121.153 120.400 0.075 0.000 2.316 121 K HA 0.438 4.769 4.320 0.019 0.000 0.251 121 K C -0.772 175.944 176.600 0.193 0.000 0.934 121 K CA -0.898 55.455 56.287 0.110 0.000 0.802 121 K CB 0.952 33.509 32.500 0.095 0.000 1.171 121 K HN -0.024 nan 8.250 nan 0.000 0.426 122 D N 2.977 123.485 120.400 0.180 0.000 2.583 122 D HA -0.109 4.543 4.640 0.019 0.000 0.232 122 D C 0.081 176.561 176.300 0.300 0.000 1.128 122 D CA 0.727 54.864 54.000 0.228 0.000 0.859 122 D CB 0.367 41.266 40.800 0.165 0.000 1.169 122 D HN 0.500 nan 8.370 nan 0.000 0.481 123 Y N 2.826 123.272 120.300 0.242 0.000 2.624 123 Y HA 0.383 4.947 4.550 0.024 0.000 0.260 123 Y C 0.205 176.183 175.900 0.131 0.000 1.090 123 Y CA 0.055 58.292 58.100 0.228 0.000 1.347 123 Y CB 0.637 39.314 38.460 0.361 0.000 1.349 123 Y HN 0.426 nan 8.280 nan 0.000 0.502 124 I N 0.830 121.516 120.570 0.193 0.000 2.752 124 I HA 0.666 4.848 4.170 0.019 0.000 0.295 124 I C -1.845 174.511 176.117 0.399 0.000 1.219 124 I CA -0.998 60.351 61.300 0.081 0.000 1.030 124 I CB 2.032 39.873 38.000 -0.265 0.000 1.259 124 I HN 0.203 nan 8.210 nan 0.000 0.423 125 A N 6.302 129.407 122.820 0.475 0.000 2.486 125 A HA 0.661 4.992 4.320 0.019 0.000 0.300 125 A C -1.742 176.217 177.584 0.624 0.000 1.048 125 A CA -0.527 51.849 52.037 0.565 0.000 0.696 125 A CB 1.668 20.881 19.000 0.355 0.000 1.278 125 A HN 0.610 nan 8.150 nan 0.000 0.405 126 L N 1.669 123.206 121.223 0.523 0.000 2.416 126 L HA 0.325 4.676 4.340 0.019 0.000 0.272 126 L C 0.489 177.397 176.870 0.064 0.000 1.161 126 L CA 0.594 55.434 54.840 -0.002 0.000 0.845 126 L CB 0.243 42.258 42.059 -0.073 0.000 1.119 126 L HN 0.722 nan 8.230 nan 0.000 0.464 127 K N 2.967 123.339 120.400 -0.046 0.000 2.102 127 K HA 0.098 4.429 4.320 0.019 0.000 0.244 127 K C 0.745 177.363 176.600 0.029 0.000 1.021 127 K CA -0.433 55.868 56.287 0.023 0.000 0.913 127 K CB 0.734 33.234 32.500 0.001 0.000 1.062 127 K HN 0.664 nan 8.250 nan 0.000 0.485 128 E N 1.147 121.384 120.200 0.060 0.000 2.265 128 E HA -0.206 4.155 4.350 0.019 0.000 0.196 128 E C 0.844 177.485 176.600 0.069 0.000 0.996 128 E CA 1.501 57.951 56.400 0.083 0.000 0.832 128 E CB 0.125 29.870 29.700 0.076 0.000 0.756 128 E HN 0.554 nan 8.360 nan 0.000 0.491 129 D N 0.087 120.505 120.400 0.030 0.000 2.371 129 D HA -0.170 4.481 4.640 0.019 0.000 0.221 129 D C 1.075 177.368 176.300 -0.012 0.000 0.986 129 D CA 0.344 54.354 54.000 0.016 0.000 0.899 129 D CB -0.346 40.456 40.800 0.003 0.000 0.902 129 D HN 0.342 nan 8.370 nan 0.000 0.530 130 L N -1.060 120.138 121.223 -0.042 0.000 4.040 130 L HA -0.296 4.055 4.340 0.019 0.000 0.410 130 L C 0.937 177.702 176.870 -0.176 0.000 1.187 130 L CA 1.049 55.828 54.840 -0.102 0.000 0.956 130 L CB -1.712 40.324 42.059 -0.039 0.000 2.022 130 L HN 0.446 nan 8.230 nan 0.000 0.897 131 R N -1.682 118.702 120.500 -0.193 0.000 2.526 131 R HA 0.340 4.692 4.340 0.019 0.000 0.346 131 R C 0.280 176.444 176.300 -0.226 0.000 0.926 131 R CA 0.451 56.442 56.100 -0.182 0.000 1.147 131 R CB 0.754 31.007 30.300 -0.078 0.000 1.629 131 R HN 0.255 nan 8.270 nan 0.000 0.516 132 S N -0.616 114.892 115.700 -0.321 0.000 2.651 132 S HA 0.657 5.138 4.470 0.019 0.000 0.279 132 S C -1.423 172.946 174.600 -0.385 0.000 1.148 132 S CA -0.918 57.133 58.200 -0.249 0.000 0.837 132 S CB 1.152 64.321 63.200 -0.051 0.000 1.138 132 S HN 0.281 nan 8.310 nan 0.000 0.478 133 W N 0.223 121.569 121.300 0.077 0.000 2.761 133 W HA 0.599 5.269 4.660 0.017 0.000 0.340 133 W C -0.510 176.035 176.519 0.045 0.000 1.072 133 W CA -0.573 56.823 57.345 0.084 0.000 1.215 133 W CB 2.177 31.680 29.460 0.073 0.000 1.420 133 W HN 0.567 nan 8.180 nan 0.000 0.519 134 T N 2.698 117.438 114.554 0.309 0.000 2.749 134 T HA 0.613 4.974 4.350 0.019 0.000 0.287 134 T C -0.422 174.348 174.700 0.116 0.000 0.970 134 T CA -0.388 61.815 62.100 0.171 0.000 0.980 134 T CB 0.680 69.636 68.868 0.146 0.000 0.924 134 T HN 0.481 nan 8.240 nan 0.000 0.456 135 A N 2.527 125.354 122.820 0.013 0.000 2.702 135 A HA 0.685 5.016 4.320 0.019 0.000 0.305 135 A C 0.496 178.010 177.584 -0.117 0.000 1.213 135 A CA -0.765 51.193 52.037 -0.132 0.000 0.745 135 A CB 0.385 19.241 19.000 -0.241 0.000 1.161 135 A HN 0.867 nan 8.150 nan 0.000 0.445 136 A N 2.401 125.176 122.820 -0.075 0.000 3.003 136 A HA 0.561 4.892 4.320 0.019 0.000 0.301 136 A C -0.052 177.514 177.584 -0.031 0.000 1.280 136 A CA 0.166 52.179 52.037 -0.039 0.000 0.973 136 A CB -0.461 18.543 19.000 0.006 0.000 1.110 136 A HN 0.784 nan 8.150 nan 0.000 0.590 137 D N -2.508 117.842 120.400 -0.083 0.000 2.592 137 D HA 0.375 5.027 4.640 0.019 0.000 0.263 137 D C 0.869 177.085 176.300 -0.141 0.000 1.132 137 D CA -0.754 53.220 54.000 -0.044 0.000 0.996 137 D CB 0.324 41.178 40.800 0.091 0.000 1.442 137 D HN -0.138 nan 8.370 nan 0.000 0.486 138 M N 0.153 119.680 119.600 -0.121 0.000 2.229 138 M HA 0.022 4.513 4.480 0.019 0.000 0.264 138 M C 1.964 178.071 176.300 -0.321 0.000 1.063 138 M CA 1.560 56.746 55.300 -0.190 0.000 1.114 138 M CB -1.376 31.140 32.600 -0.140 0.000 1.387 138 M HN 0.691 nan 8.290 nan 0.000 0.420 139 A N 0.428 123.035 122.820 -0.355 0.000 1.933 139 A HA 0.040 4.371 4.320 0.019 0.000 0.218 139 A C 2.427 179.705 177.584 -0.510 0.000 1.175 139 A CA 1.920 53.642 52.037 -0.525 0.000 0.628 139 A CB -0.786 17.868 19.000 -0.577 0.000 0.814 139 A HN 0.475 nan 8.150 nan 0.000 0.444 140 A N -1.176 121.302 122.820 -0.571 0.000 2.015 140 A HA -0.128 4.203 4.320 0.019 0.000 0.219 140 A C 2.058 179.218 177.584 -0.707 0.000 1.163 140 A CA 1.366 52.824 52.037 -0.965 0.000 0.646 140 A CB -0.381 17.932 19.000 -1.145 0.000 0.806 140 A HN 0.519 nan 8.150 nan 0.000 0.448 141 Q N -0.402 119.059 119.800 -0.566 0.000 2.124 141 Q HA -0.134 4.217 4.340 0.019 0.000 0.202 141 Q C 2.113 177.513 176.000 -1.001 0.000 0.977 141 Q CA 1.979 57.397 55.803 -0.641 0.000 0.850 141 Q CB -0.826 27.657 28.738 -0.424 0.000 0.901 141 Q HN 0.672 nan 8.270 nan 0.000 0.429 142 T N 0.751 114.850 114.554 -0.759 0.000 2.708 142 T HA -0.118 4.243 4.350 0.019 0.000 0.266 142 T C 1.935 176.296 174.700 -0.565 0.000 1.037 142 T CA 1.839 63.557 62.100 -0.636 0.000 1.146 142 T CB -0.329 68.105 68.868 -0.723 0.000 0.865 142 T HN 0.322 nan 8.240 nan 0.000 0.435 143 T N 1.518 115.706 114.554 -0.610 0.000 2.746 143 T HA -0.076 4.285 4.350 0.019 0.000 0.267 143 T C 1.963 176.127 174.700 -0.894 0.000 1.039 143 T CA 1.235 62.896 62.100 -0.731 0.000 1.142 143 T CB -0.181 68.198 68.868 -0.815 0.000 0.866 143 T HN 0.401 nan 8.240 nan 0.000 0.444 144 K N 0.284 120.199 120.400 -0.807 0.000 2.032 144 K HA -0.200 4.131 4.320 0.019 0.000 0.209 144 K C 2.062 178.476 176.600 -0.310 0.000 1.048 144 K CA 1.744 57.660 56.287 -0.619 0.000 0.927 144 K CB -0.216 32.010 32.500 -0.456 0.000 0.712 144 K HN 0.596 nan 8.250 nan 0.000 0.441 145 H N -0.300 118.637 119.070 -0.221 0.000 2.353 145 H HA -0.075 4.491 4.556 0.017 0.000 0.300 145 H C 2.017 177.287 175.328 -0.096 0.000 1.090 145 H CA 1.480 57.451 56.048 -0.129 0.000 1.327 145 H CB 0.167 29.850 29.762 -0.132 0.000 1.383 145 H HN 0.189 nan 8.280 nan 0.000 0.508 146 K N -0.065 120.327 120.400 -0.012 0.000 2.062 146 K HA -0.138 4.193 4.320 0.019 0.000 0.205 146 K C 1.619 178.309 176.600 0.150 0.000 1.051 146 K CA 0.990 57.301 56.287 0.039 0.000 0.941 146 K CB 0.037 32.547 32.500 0.016 0.000 0.719 146 K HN 0.308 nan 8.250 nan 0.000 0.440 147 W N 1.920 123.090 121.300 -0.216 0.000 2.467 147 W HA -0.010 4.659 4.660 0.015 0.000 0.275 147 W C 1.633 178.093 176.519 -0.098 0.000 1.239 147 W CA 0.415 57.621 57.345 -0.231 0.000 1.266 147 W CB -0.411 28.735 29.460 -0.524 0.000 1.112 147 W HN 0.189 nan 8.180 nan 0.000 0.576 148 E N -0.173 120.115 120.200 0.146 0.000 2.072 148 E HA -0.092 4.269 4.350 0.019 0.000 0.190 148 E C 2.339 178.865 176.600 -0.124 0.000 0.982 148 E CA 1.260 57.723 56.400 0.105 0.000 0.803 148 E CB -0.341 29.438 29.700 0.131 0.000 0.755 148 E HN 0.090 nan 8.360 nan 0.000 0.453 149 A N 1.259 124.023 122.820 -0.094 0.000 1.972 149 A HA -0.050 4.282 4.320 0.019 0.000 0.219 149 A C 2.233 179.659 177.584 -0.264 0.000 1.169 149 A CA 1.518 53.449 52.037 -0.177 0.000 0.635 149 A CB -0.344 18.623 19.000 -0.056 0.000 0.810 149 A HN 0.259 nan 8.150 nan 0.000 0.446 150 A N -1.847 120.892 122.820 -0.135 0.000 2.251 150 A HA 0.311 4.642 4.320 0.019 0.000 0.209 150 A C 0.651 178.232 177.584 -0.005 0.000 1.187 150 A CA 0.651 52.656 52.037 -0.054 0.000 0.823 150 A CB -0.741 18.245 19.000 -0.025 0.000 0.846 150 A HN 0.746 nan 8.150 nan 0.000 0.486 151 H N -2.760 116.342 119.070 0.054 0.000 2.791 151 H HA -0.153 4.414 4.556 0.018 0.000 0.302 151 H C 1.030 176.373 175.328 0.024 0.000 1.198 151 H CA 0.319 56.397 56.048 0.050 0.000 1.145 151 H CB -2.354 27.418 29.762 0.017 0.000 1.385 151 H HN 0.204 nan 8.280 nan 0.000 0.409 152 V N -0.475 119.486 119.914 0.078 0.000 2.332 152 V HA -0.342 3.789 4.120 0.019 0.000 0.248 152 V C 2.581 178.726 176.094 0.085 0.000 1.055 152 V CA 2.235 64.519 62.300 -0.026 0.000 1.038 152 V CB -0.845 30.824 31.823 -0.256 0.000 0.651 152 V HN 0.799 nan 8.190 nan 0.000 0.450 153 A N 0.723 123.692 122.820 0.248 0.000 1.940 153 A HA -0.224 4.108 4.320 0.019 0.000 0.219 153 A C 2.207 179.768 177.584 -0.038 0.000 1.176 153 A CA 1.801 53.841 52.037 0.006 0.000 0.631 153 A CB -0.424 18.462 19.000 -0.190 0.000 0.814 153 A HN 0.716 nan 8.150 nan 0.000 0.446 154 E N 0.280 120.493 120.200 0.021 0.000 2.106 154 E HA -0.259 4.102 4.350 0.019 0.000 0.192 154 E C 1.866 178.447 176.600 -0.031 0.000 0.984 154 E CA 1.421 57.816 56.400 -0.008 0.000 0.806 154 E CB -0.644 29.064 29.700 0.013 0.000 0.750 154 E HN 0.815 nan 8.360 nan 0.000 0.458 155 Q N 0.009 119.790 119.800 -0.032 0.000 2.079 155 Q HA -0.066 4.285 4.340 0.019 0.000 0.200 155 Q C 2.195 178.159 176.000 -0.060 0.000 0.974 155 Q CA 0.829 56.598 55.803 -0.056 0.000 0.840 155 Q CB -0.028 28.655 28.738 -0.090 0.000 0.898 155 Q HN 0.134 nan 8.270 nan 0.000 0.430 156 L N 0.651 121.820 121.223 -0.090 0.000 2.093 156 L HA -0.128 4.223 4.340 0.019 0.000 0.208 156 L C 2.323 179.180 176.870 -0.022 0.000 1.085 156 L CA 1.637 56.428 54.840 -0.081 0.000 0.755 156 L CB -0.772 41.197 42.059 -0.150 0.000 0.904 156 L HN 0.149 nan 8.230 nan 0.000 0.435 157 R N -0.507 119.954 120.500 -0.066 0.000 2.105 157 R HA -0.171 4.180 4.340 0.019 0.000 0.239 157 R C 2.158 178.388 176.300 -0.116 0.000 1.135 157 R CA 1.459 57.501 56.100 -0.096 0.000 0.967 157 R CB -0.133 30.102 30.300 -0.108 0.000 0.861 157 R HN 0.332 nan 8.270 nan 0.000 0.442 158 A N -0.008 122.770 122.820 -0.070 0.000 1.902 158 A HA -0.214 4.118 4.320 0.019 0.000 0.217 158 A C 1.992 179.554 177.584 -0.036 0.000 1.181 158 A CA 1.317 53.316 52.037 -0.063 0.000 0.623 158 A CB -0.835 18.147 19.000 -0.031 0.000 0.818 158 A HN 0.632 nan 8.150 nan 0.000 0.443 159 Y N 0.448 120.697 120.300 -0.084 0.000 2.145 159 Y HA -0.131 4.429 4.550 0.017 0.000 0.286 159 Y C 1.909 177.799 175.900 -0.018 0.000 1.145 159 Y CA 1.924 59.998 58.100 -0.045 0.000 1.148 159 Y CB -0.326 38.088 38.460 -0.076 0.000 0.981 159 Y HN 0.194 nan 8.280 nan 0.000 0.507 160 L N -0.097 121.017 121.223 -0.182 0.000 2.109 160 L HA -0.139 4.213 4.340 0.019 0.000 0.207 160 L C 2.154 178.868 176.870 -0.259 0.000 1.086 160 L CA 1.596 56.322 54.840 -0.190 0.000 0.760 160 L CB -0.413 41.652 42.059 0.011 0.000 0.910 160 L HN 0.252 nan 8.230 nan 0.000 0.437 161 E N -0.602 119.323 120.200 -0.458 0.000 2.371 161 E HA -0.014 4.347 4.350 0.019 0.000 0.194 161 E C 1.694 178.094 176.600 -0.332 0.000 1.012 161 E CA 0.548 56.503 56.400 -0.741 0.000 0.860 161 E CB 0.227 29.415 29.700 -0.853 0.000 0.811 161 E HN 0.524 nan 8.360 nan 0.000 0.502 162 G N 0.410 109.074 108.800 -0.227 0.000 2.495 162 G HA2 -0.084 3.887 3.960 0.019 0.000 0.219 162 G HA3 -0.084 3.887 3.960 0.019 0.000 0.219 162 G C 1.408 176.260 174.900 -0.081 0.000 1.875 162 G CA 0.364 45.391 45.100 -0.122 0.000 0.757 162 G HN 0.040 nan 8.290 nan 0.000 0.682 163 T N 0.659 115.174 114.554 -0.064 0.000 2.665 163 T HA -0.257 4.104 4.350 0.019 0.000 0.268 163 T C 2.291 177.025 174.700 0.057 0.000 1.035 163 T CA 1.580 63.725 62.100 0.075 0.000 1.151 163 T CB -0.749 68.219 68.868 0.165 0.000 0.862 163 T HN 0.348 nan 8.240 nan 0.000 0.438 164 c N 1.059 119.448 118.600 -0.352 0.000 2.398 164 c HA -0.090 4.491 4.570 0.019 0.000 0.276 164 c C 2.812 176.924 174.090 0.037 0.000 1.222 164 c CA 0.816 57.032 56.329 -0.188 0.000 1.746 164 c CB -1.269 41.030 42.510 -0.351 0.000 2.039 164 c HN 0.410 nan 8.230 nan 0.000 0.470 165 V N 0.657 120.577 119.914 0.010 0.000 2.307 165 V HA -0.210 3.921 4.120 0.019 0.000 0.245 165 V C 2.487 178.587 176.094 0.010 0.000 1.045 165 V CA 2.391 64.721 62.300 0.051 0.000 1.024 165 V CB -0.892 30.988 31.823 0.094 0.000 0.651 165 V HN 0.666 nan 8.190 nan 0.000 0.449 166 E N -0.973 119.216 120.200 -0.018 0.000 2.070 166 E HA -0.294 4.067 4.350 0.019 0.000 0.197 166 E C 2.031 178.465 176.600 -0.278 0.000 1.004 166 E CA 2.292 58.612 56.400 -0.132 0.000 0.805 166 E CB -0.212 29.401 29.700 -0.146 0.000 0.744 166 E HN 0.721 nan 8.360 nan 0.000 0.451 167 W N 0.279 121.479 121.300 -0.168 0.000 2.476 167 W HA -0.034 4.636 4.660 0.018 0.000 0.281 167 W C 2.171 178.294 176.519 -0.660 0.000 1.230 167 W CA 0.204 57.300 57.345 -0.415 0.000 1.287 167 W CB -0.440 28.855 29.460 -0.276 0.000 1.108 167 W HN 0.216 nan 8.180 nan 0.000 0.567 168 L N 1.215 122.368 121.223 -0.115 0.000 2.042 168 L HA -0.152 4.199 4.340 0.019 0.000 0.210 168 L C 2.260 179.016 176.870 -0.190 0.000 1.076 168 L CA 1.916 56.697 54.840 -0.099 0.000 0.749 168 L CB -0.840 41.211 42.059 -0.012 0.000 0.893 168 L HN -0.063 nan 8.230 nan 0.000 0.432 169 R N -0.889 119.529 120.500 -0.136 0.000 2.096 169 R HA -0.169 4.182 4.340 0.019 0.000 0.235 169 R C 2.467 178.763 176.300 -0.008 0.000 1.127 169 R CA 1.585 57.680 56.100 -0.008 0.000 0.968 169 R CB -0.419 29.957 30.300 0.127 0.000 0.861 169 R HN 0.398 nan 8.270 nan 0.000 0.440 170 R N -0.027 120.365 120.500 -0.181 0.000 2.081 170 R HA -0.173 4.178 4.340 0.019 0.000 0.235 170 R C 1.672 177.950 176.300 -0.037 0.000 1.131 170 R CA 1.551 57.543 56.100 -0.179 0.000 0.960 170 R CB -0.154 29.906 30.300 -0.400 0.000 0.856 170 R HN 0.200 nan 8.270 nan 0.000 0.436 171 Y N 0.783 121.041 120.300 -0.070 0.000 2.242 171 Y HA -0.089 4.472 4.550 0.018 0.000 0.291 171 Y C 2.137 177.771 175.900 -0.444 0.000 1.137 171 Y CA 0.623 58.597 58.100 -0.209 0.000 1.181 171 Y CB -0.623 37.698 38.460 -0.231 0.000 0.989 171 Y HN 0.039 nan 8.280 nan 0.000 0.527 172 L N -0.256 120.829 121.223 -0.230 0.000 2.131 172 L HA -0.203 4.148 4.340 0.019 0.000 0.210 172 L C 2.176 178.982 176.870 -0.107 0.000 1.092 172 L CA 1.402 56.033 54.840 -0.349 0.000 0.759 172 L CB -0.405 41.255 42.059 -0.664 0.000 0.903 172 L HN 0.248 nan 8.230 nan 0.000 0.435 173 E N -0.226 119.999 120.200 0.042 0.000 2.028 173 E HA -0.153 4.209 4.350 0.019 0.000 0.190 173 E C 1.917 178.507 176.600 -0.016 0.000 0.984 173 E CA 0.929 57.366 56.400 0.061 0.000 0.800 173 E CB -0.049 29.689 29.700 0.064 0.000 0.758 173 E HN 0.428 nan 8.360 nan 0.000 0.448 174 N N 0.303 118.994 118.700 -0.015 0.000 2.166 174 N HA -0.090 4.661 4.740 0.019 0.000 0.186 174 N C 1.412 176.893 175.510 -0.048 0.000 1.019 174 N CA 1.342 54.409 53.050 0.028 0.000 0.856 174 N CB -0.252 38.328 38.487 0.155 0.000 0.993 174 N HN 0.160 nan 8.380 nan 0.000 0.426 175 G N 0.079 108.664 108.800 -0.359 0.000 3.820 175 G HA2 0.044 4.015 3.960 0.019 0.000 0.293 175 G HA3 0.044 4.015 3.960 0.019 0.000 0.293 175 G C 1.135 175.750 174.900 -0.474 0.000 1.152 175 G CA -0.375 44.298 45.100 -0.712 0.000 0.921 175 G HN 0.173 nan 8.290 nan 0.000 0.544 176 K N 1.404 121.669 120.400 -0.225 0.000 2.059 176 K HA -0.236 4.095 4.320 0.019 0.000 0.212 176 K C 2.293 178.843 176.600 -0.083 0.000 1.050 176 K CA 2.132 58.351 56.287 -0.113 0.000 0.927 176 K CB -0.015 32.468 32.500 -0.028 0.000 0.714 176 K HN 0.558 nan 8.250 nan 0.000 0.447 177 E N -1.146 119.016 120.200 -0.063 0.000 2.274 177 E HA -0.092 4.269 4.350 0.019 0.000 0.194 177 E C 1.323 177.900 176.600 -0.040 0.000 0.996 177 E CA 1.412 57.797 56.400 -0.024 0.000 0.840 177 E CB 0.056 29.757 29.700 0.002 0.000 0.772 177 E HN 0.186 nan 8.360 nan 0.000 0.491 178 T N 0.944 115.448 114.554 -0.084 0.000 2.901 178 T HA 0.130 4.491 4.350 0.019 0.000 0.252 178 T C 1.795 176.413 174.700 -0.137 0.000 1.035 178 T CA 0.580 62.622 62.100 -0.097 0.000 1.142 178 T CB 0.005 68.869 68.868 -0.007 0.000 0.869 178 T HN 0.083 nan 8.240 nan 0.000 0.442 179 L N 0.410 121.529 121.223 -0.174 0.000 2.202 179 L HA 0.176 4.527 4.340 0.019 0.000 0.205 179 L C 1.325 178.231 176.870 0.060 0.000 1.083 179 L CA 0.816 55.603 54.840 -0.088 0.000 0.790 179 L CB -0.237 41.634 42.059 -0.313 0.000 0.942 179 L HN 0.149 nan 8.230 nan 0.000 0.452 180 Q N 1.784 121.594 119.800 0.016 0.000 3.135 180 Q HA 0.196 4.547 4.340 0.019 0.000 0.344 180 Q C -0.421 175.663 176.000 0.139 0.000 1.321 180 Q CA -0.151 55.725 55.803 0.122 0.000 1.050 180 Q CB 0.245 29.048 28.738 0.108 0.000 1.498 180 Q HN 0.363 nan 8.270 nan 0.000 0.503 181 R N -1.578 119.036 120.500 0.190 0.000 2.774 181 R HA 0.687 5.038 4.340 0.019 0.000 0.272 181 R C -1.272 175.208 176.300 0.300 0.000 1.000 181 R CA -0.676 55.535 56.100 0.185 0.000 0.906 181 R CB 1.649 32.012 30.300 0.104 0.000 1.227 181 R HN -0.091 nan 8.270 nan 0.000 0.468 182 T N 1.055 115.764 114.554 0.258 0.000 2.928 182 T HA 0.315 4.676 4.350 0.019 0.000 0.296 182 T C -1.633 173.240 174.700 0.289 0.000 1.000 182 T CA -0.801 61.490 62.100 0.318 0.000 0.989 182 T CB 1.455 70.460 68.868 0.227 0.000 1.005 182 T HN 0.480 nan 8.240 nan 0.000 0.442 183 D N 2.490 123.105 120.400 0.359 0.000 2.414 183 D HA 0.507 5.158 4.640 0.019 0.000 0.232 183 D C 0.093 176.522 176.300 0.215 0.000 1.070 183 D CA -0.332 53.820 54.000 0.253 0.000 0.839 183 D CB 1.668 42.611 40.800 0.238 0.000 1.079 183 D HN 0.698 nan 8.370 nan 0.000 0.521 184 A N 4.157 127.063 122.820 0.145 0.000 2.483 184 A HA 0.377 4.708 4.320 0.019 0.000 0.238 184 A C -2.063 175.521 177.584 0.000 0.000 1.070 184 A CA -0.818 51.250 52.037 0.051 0.000 0.770 184 A CB -0.145 18.902 19.000 0.077 0.000 1.008 184 A HN 0.318 nan 8.150 nan 0.000 0.497 185 P HA 0.192 nan 4.420 nan 0.000 0.271 185 P C -0.960 176.374 177.300 0.057 0.000 1.216 185 P CA -0.039 63.071 63.100 0.017 0.000 0.776 185 P CB 0.561 32.153 31.700 -0.181 0.000 0.881 186 K N 1.652 122.126 120.400 0.124 0.000 2.248 186 K HA 0.379 4.710 4.320 0.019 0.000 0.281 186 K C 0.485 177.174 176.600 0.149 0.000 1.054 186 K CA -0.344 56.009 56.287 0.110 0.000 0.903 186 K CB 0.673 33.239 32.500 0.109 0.000 1.077 186 K HN 0.490 nan 8.250 nan 0.000 0.474 187 T N 0.314 114.933 114.554 0.109 0.000 2.918 187 T HA 0.516 4.877 4.350 0.019 0.000 0.286 187 T C -0.447 174.350 174.700 0.161 0.000 1.026 187 T CA -0.877 61.280 62.100 0.096 0.000 1.031 187 T CB 1.379 70.244 68.868 -0.005 0.000 1.046 187 T HN 0.793 nan 8.240 nan 0.000 0.479 188 H N 0.176 119.290 119.070 0.074 0.000 2.932 188 H HA 0.523 5.091 4.556 0.019 0.000 0.307 188 H C -1.885 173.504 175.328 0.102 0.000 1.391 188 H CA -1.329 54.737 56.048 0.029 0.000 1.130 188 H CB 1.141 30.913 29.762 0.017 0.000 1.836 188 H HN 0.667 nan 8.280 nan 0.000 0.522 189 M N 1.618 121.286 119.600 0.113 0.000 2.535 189 M HA 0.415 4.906 4.480 0.019 0.000 0.314 189 M C -0.391 176.196 176.300 0.480 0.000 1.153 189 M CA -0.833 54.575 55.300 0.180 0.000 0.924 189 M CB 2.610 35.120 32.600 -0.151 0.000 1.710 189 M HN 0.803 nan 8.290 nan 0.000 0.451 190 T N -2.537 112.403 114.554 0.644 0.000 2.932 190 T HA 0.531 4.892 4.350 0.019 0.000 0.289 190 T C -1.039 174.006 174.700 0.575 0.000 1.039 190 T CA -0.681 61.780 62.100 0.602 0.000 1.024 190 T CB 1.986 71.177 68.868 0.539 0.000 1.090 190 T HN 0.762 nan 8.240 nan 0.000 0.496 191 H N 1.253 120.386 119.070 0.105 0.000 2.689 191 H HA 0.371 4.938 4.556 0.019 0.000 0.346 191 H C -1.437 173.595 175.328 -0.493 0.000 1.037 191 H CA -0.493 55.431 56.048 -0.206 0.000 1.234 191 H CB 1.229 30.731 29.762 -0.434 0.000 1.572 191 H HN 0.763 nan 8.280 nan 0.000 0.524 192 H N 2.423 121.289 119.070 -0.339 0.000 2.865 192 H HA 0.334 4.901 4.556 0.018 0.000 0.362 192 H C -0.568 174.563 175.328 -0.328 0.000 1.114 192 H CA -0.446 55.478 56.048 -0.208 0.000 1.208 192 H CB 2.098 31.802 29.762 -0.097 0.000 1.727 192 H HN 0.751 nan 8.280 nan 0.000 0.534 193 A N 2.176 124.928 122.820 -0.112 0.000 2.425 193 A HA 0.283 4.614 4.320 0.019 0.000 0.249 193 A C 0.871 178.386 177.584 -0.115 0.000 1.084 193 A CA -0.234 51.714 52.037 -0.149 0.000 0.781 193 A CB 0.551 19.503 19.000 -0.079 0.000 1.019 193 A HN 0.516 nan 8.150 nan 0.000 0.490 194 V N 1.464 121.286 119.914 -0.154 0.000 3.379 194 V HA 0.129 4.260 4.120 0.019 0.000 0.249 194 V C 0.914 176.913 176.094 -0.159 0.000 1.184 194 V CA 1.784 64.004 62.300 -0.133 0.000 1.106 194 V CB -0.043 31.700 31.823 -0.133 0.000 0.826 194 V HN 1.175 nan 8.190 nan 0.000 0.465 195 S N -2.499 113.063 115.700 -0.229 0.000 2.755 195 S HA 0.282 4.764 4.470 0.019 0.000 0.286 195 S C 0.021 174.429 174.600 -0.321 0.000 1.207 195 S CA -0.257 57.757 58.200 -0.310 0.000 0.892 195 S CB 1.063 63.942 63.200 -0.535 0.000 1.240 195 S HN -0.043 nan 8.310 nan 0.000 0.525 196 D N 0.612 120.805 120.400 -0.345 0.000 2.350 196 D HA 0.025 4.676 4.640 0.019 0.000 0.216 196 D C 1.178 177.400 176.300 -0.130 0.000 0.968 196 D CA 1.302 55.194 54.000 -0.180 0.000 0.894 196 D CB -0.134 40.633 40.800 -0.055 0.000 0.909 196 D HN 0.718 nan 8.370 nan 0.000 0.520 197 H N -2.605 116.444 119.070 -0.035 0.000 3.233 197 H HA 0.430 4.997 4.556 0.018 0.000 0.263 197 H C -0.046 175.249 175.328 -0.055 0.000 1.168 197 H CA -0.280 55.745 56.048 -0.037 0.000 1.159 197 H CB 1.024 30.768 29.762 -0.029 0.000 1.593 197 H HN -0.017 nan 8.280 nan 0.000 0.580 198 E N 0.967 121.089 120.200 -0.130 0.000 2.367 198 E HA 0.743 5.104 4.350 0.019 0.000 0.273 198 E C -1.306 175.183 176.600 -0.185 0.000 0.903 198 E CA -1.126 55.217 56.400 -0.095 0.000 0.764 198 E CB 3.037 32.707 29.700 -0.050 0.000 1.252 198 E HN 0.350 nan 8.360 nan 0.000 0.446 199 A N 1.061 123.735 122.820 -0.243 0.000 2.475 199 A HA 0.611 4.943 4.320 0.019 0.000 0.301 199 A C -0.813 176.536 177.584 -0.392 0.000 1.059 199 A CA -0.661 51.145 52.037 -0.385 0.000 0.710 199 A CB 1.813 20.445 19.000 -0.613 0.000 1.288 199 A HN 0.426 nan 8.150 nan 0.000 0.408 200 T N 2.681 117.019 114.554 -0.361 0.000 2.771 200 T HA 0.488 4.849 4.350 0.019 0.000 0.291 200 T C -0.529 173.996 174.700 -0.292 0.000 0.954 200 T CA -0.091 61.840 62.100 -0.282 0.000 1.045 200 T CB 0.162 68.931 68.868 -0.164 0.000 0.917 200 T HN 0.320 nan 8.240 nan 0.000 0.484 201 L N 3.893 124.938 121.223 -0.297 0.000 2.296 201 L HA 0.554 4.905 4.340 0.019 0.000 0.286 201 L C 0.328 177.281 176.870 0.139 0.000 1.023 201 L CA -0.373 54.428 54.840 -0.065 0.000 0.812 201 L CB 1.024 42.889 42.059 -0.323 0.000 1.223 201 L HN 0.544 nan 8.230 nan 0.000 0.421 202 R N 2.391 123.117 120.500 0.377 0.000 2.480 202 R HA 0.525 4.876 4.340 0.019 0.000 0.306 202 R C -1.246 175.292 176.300 0.396 0.000 0.958 202 R CA -0.389 55.884 56.100 0.288 0.000 0.861 202 R CB 1.565 31.798 30.300 -0.111 0.000 1.171 202 R HN 0.719 nan 8.270 nan 0.000 0.445 203 c N 5.985 124.791 118.600 0.342 0.000 2.307 203 c HA 0.577 5.159 4.570 0.019 0.000 0.340 203 c C -1.034 173.025 174.090 -0.052 0.000 1.275 203 c CA -0.526 55.833 56.329 0.050 0.000 1.811 203 c CB -0.364 41.962 42.510 -0.306 0.000 2.372 203 c HN 0.890 nan 8.230 nan 0.000 0.531 204 W N 3.934 125.137 121.300 -0.162 0.000 2.666 204 W HA 0.638 5.310 4.660 0.019 0.000 0.334 204 W C -0.195 176.277 176.519 -0.078 0.000 1.051 204 W CA -0.373 56.897 57.345 -0.124 0.000 1.224 204 W CB 1.721 30.893 29.460 -0.479 0.000 1.405 204 W HN 0.918 nan 8.180 nan 0.000 0.513 205 A N 4.312 127.346 122.820 0.356 0.000 2.335 205 A HA 0.874 5.205 4.320 0.019 0.000 0.304 205 A C -1.487 176.445 177.584 0.579 0.000 1.118 205 A CA -0.583 51.642 52.037 0.314 0.000 0.757 205 A CB 0.678 19.695 19.000 0.029 0.000 1.188 205 A HN 0.669 nan 8.150 nan 0.000 0.460 206 L N 1.184 122.689 121.223 0.469 0.000 2.354 206 L HA 0.589 4.940 4.340 0.019 0.000 0.264 206 L C 0.607 177.650 176.870 0.289 0.000 1.008 206 L CA -0.779 54.279 54.840 0.364 0.000 0.819 206 L CB 2.048 44.254 42.059 0.244 0.000 1.339 206 L HN 0.872 nan 8.230 nan 0.000 0.420 207 S N 0.927 116.686 115.700 0.099 0.000 3.672 207 S HA -0.189 4.292 4.470 0.019 0.000 0.319 207 S C -0.349 174.321 174.600 0.117 0.000 1.151 207 S CA 0.865 59.096 58.200 0.052 0.000 0.911 207 S CB -1.678 61.567 63.200 0.074 0.000 0.939 207 S HN 0.578 nan 8.310 nan 0.000 0.524 208 F N -0.725 119.290 119.950 0.109 0.000 2.483 208 F HA 0.880 5.417 4.527 0.018 0.000 0.329 208 F C -0.484 175.521 175.800 0.341 0.000 1.064 208 F CA -1.482 56.559 58.000 0.068 0.000 0.986 208 F CB 0.784 39.633 39.000 -0.251 0.000 1.218 208 F HN 0.077 nan 8.300 nan 0.000 0.484 209 Y N 2.749 123.317 120.300 0.447 0.000 2.482 209 Y HA 0.475 5.036 4.550 0.020 0.000 0.334 209 Y C -2.907 173.296 175.900 0.505 0.000 1.091 209 Y CA -2.366 56.022 58.100 0.480 0.000 1.027 209 Y CB 2.398 41.048 38.460 0.317 0.000 1.306 209 Y HN 0.545 nan 8.280 nan 0.000 0.446 210 P HA 0.149 nan 4.420 nan 0.000 0.277 210 P C -0.125 177.115 177.300 -0.099 0.000 1.276 210 P CA 0.455 63.127 63.100 -0.713 0.000 0.788 210 P CB 1.051 32.414 31.700 -0.562 0.000 1.114 211 A N -0.434 122.122 122.820 -0.440 0.000 2.015 211 A HA -0.125 4.206 4.320 0.019 0.000 0.219 211 A C 1.156 178.720 177.584 -0.033 0.000 1.163 211 A CA 1.082 52.819 52.037 -0.502 0.000 0.646 211 A CB -1.073 17.243 19.000 -1.140 0.000 0.806 211 A HN 0.632 nan 8.150 nan 0.000 0.448 212 E N -0.055 120.078 120.200 -0.112 0.000 2.366 212 E HA 0.442 4.803 4.350 0.019 0.000 0.266 212 E C -0.553 176.006 176.600 -0.068 0.000 1.015 212 E CA 0.321 56.654 56.400 -0.111 0.000 0.906 212 E CB 0.043 29.640 29.700 -0.172 0.000 0.979 212 E HN 0.402 nan 8.360 nan 0.000 0.443 213 I N 3.069 123.590 120.570 -0.083 0.000 2.882 213 I HA 0.327 4.508 4.170 0.019 0.000 0.298 213 I C -1.427 174.615 176.117 -0.125 0.000 1.462 213 I CA -0.381 60.838 61.300 -0.136 0.000 1.000 213 I CB 2.298 40.067 38.000 -0.386 0.000 1.340 213 I HN 0.509 nan 8.210 nan 0.000 0.462 214 T N 6.677 121.157 114.554 -0.122 0.000 2.841 214 T HA 0.609 4.970 4.350 0.019 0.000 0.285 214 T C -1.122 173.517 174.700 -0.101 0.000 0.991 214 T CA -0.433 61.611 62.100 -0.094 0.000 0.966 214 T CB 1.455 70.279 68.868 -0.074 0.000 0.962 214 T HN 0.157 nan 8.240 nan 0.000 0.438 215 L N 3.213 124.381 121.223 -0.092 0.000 2.333 215 L HA 0.684 5.035 4.340 0.019 0.000 0.280 215 L C 0.162 176.988 176.870 -0.074 0.000 1.004 215 L CA -0.248 54.526 54.840 -0.109 0.000 0.820 215 L CB 1.681 43.672 42.059 -0.112 0.000 1.247 215 L HN 0.699 nan 8.230 nan 0.000 0.416 216 T N 1.528 116.032 114.554 -0.084 0.000 2.921 216 T HA 0.405 4.766 4.350 0.019 0.000 0.297 216 T C -1.048 173.664 174.700 0.019 0.000 1.013 216 T CA -0.486 61.616 62.100 0.003 0.000 0.990 216 T CB 0.864 69.734 68.868 0.003 0.000 1.023 216 T HN 0.294 nan 8.240 nan 0.000 0.447 217 W N 2.141 123.532 121.300 0.152 0.000 2.376 217 W HA 0.531 5.202 4.660 0.018 0.000 0.322 217 W C 0.531 177.157 176.519 0.178 0.000 1.160 217 W CA -0.567 56.913 57.345 0.225 0.000 1.218 217 W CB 0.903 30.514 29.460 0.251 0.000 1.205 217 W HN 0.424 nan 8.180 nan 0.000 0.559 218 Q N 2.323 122.420 119.800 0.494 0.000 2.342 218 Q HA 0.467 4.818 4.340 0.019 0.000 0.267 218 Q C -0.695 175.402 176.000 0.162 0.000 1.038 218 Q CA -1.273 54.675 55.803 0.241 0.000 0.832 218 Q CB 2.744 31.555 28.738 0.122 0.000 1.323 218 Q HN 0.368 nan 8.270 nan 0.000 0.448 219 R N 1.901 122.360 120.500 -0.069 0.000 2.360 219 R HA 0.146 4.497 4.340 0.019 0.000 0.318 219 R C -1.012 175.181 176.300 -0.179 0.000 0.950 219 R CA -0.169 55.693 56.100 -0.397 0.000 0.837 219 R CB 0.555 30.522 30.300 -0.554 0.000 1.165 219 R HN 0.629 nan 8.270 nan 0.000 0.458 220 D N 3.637 123.964 120.400 -0.122 0.000 2.751 220 D HA -0.194 4.458 4.640 0.019 0.000 0.233 220 D C 0.816 177.108 176.300 -0.013 0.000 1.149 220 D CA 2.035 56.011 54.000 -0.041 0.000 0.682 220 D CB -0.986 39.785 40.800 -0.049 0.000 1.068 220 D HN 1.061 nan 8.370 nan 0.000 0.429 221 G N -0.793 108.014 108.800 0.011 0.000 2.179 221 G HA2 -0.351 3.620 3.960 0.019 0.000 0.260 221 G HA3 -0.351 3.620 3.960 0.019 0.000 0.260 221 G C 0.032 174.917 174.900 -0.026 0.000 0.977 221 G CA 0.488 45.587 45.100 -0.002 0.000 0.641 221 G HN 0.510 nan 8.290 nan 0.000 0.533 222 E N 1.216 121.401 120.200 -0.025 0.000 2.227 222 E HA 0.409 4.770 4.350 0.019 0.000 0.282 222 E C -0.824 175.776 176.600 0.000 0.000 1.015 222 E CA -0.855 55.533 56.400 -0.020 0.000 0.823 222 E CB 0.921 30.609 29.700 -0.019 0.000 1.081 222 E HN 0.212 nan 8.360 nan 0.000 0.396 223 D N 2.593 122.992 120.400 -0.002 0.000 2.455 223 D HA -0.034 4.617 4.640 0.019 0.000 0.241 223 D C 0.162 176.504 176.300 0.070 0.000 1.138 223 D CA 0.490 54.509 54.000 0.031 0.000 0.877 223 D CB 0.620 41.425 40.800 0.008 0.000 1.187 223 D HN 0.203 nan 8.370 nan 0.000 0.451 224 Q N 1.809 121.690 119.800 0.136 0.000 2.341 224 Q HA 0.087 4.438 4.340 0.019 0.000 0.325 224 Q C 0.914 176.994 176.000 0.133 0.000 0.920 224 Q CA -0.060 55.831 55.803 0.146 0.000 1.065 224 Q CB 0.200 29.076 28.738 0.230 0.000 1.218 224 Q HN 0.464 nan 8.270 nan 0.000 0.434 225 T N -0.205 114.406 114.554 0.095 0.000 2.684 225 T HA -0.216 4.145 4.350 0.019 0.000 0.267 225 T C 1.675 176.414 174.700 0.066 0.000 1.036 225 T CA 1.338 63.486 62.100 0.080 0.000 1.148 225 T CB 0.134 69.029 68.868 0.047 0.000 0.863 225 T HN 0.383 nan 8.240 nan 0.000 0.436 226 Q N 0.384 120.215 119.800 0.052 0.000 2.291 226 Q HA -0.065 4.286 4.340 0.019 0.000 0.205 226 Q C 1.304 177.329 176.000 0.042 0.000 0.970 226 Q CA 0.864 56.691 55.803 0.039 0.000 0.876 226 Q CB 0.135 28.890 28.738 0.030 0.000 0.935 226 Q HN 0.500 nan 8.270 nan 0.000 0.455 227 D N -0.428 120.006 120.400 0.056 0.000 2.369 227 D HA 0.048 4.700 4.640 0.019 0.000 0.211 227 D C -0.293 176.036 176.300 0.049 0.000 1.077 227 D CA 0.287 54.315 54.000 0.046 0.000 0.842 227 D CB 0.691 41.520 40.800 0.049 0.000 0.947 227 D HN 0.030 nan 8.370 nan 0.000 0.509 228 T N 0.982 115.588 114.554 0.085 0.000 2.806 228 T HA 0.164 4.525 4.350 0.019 0.000 0.290 228 T C 0.095 174.857 174.700 0.103 0.000 0.966 228 T CA -0.410 61.766 62.100 0.127 0.000 1.060 228 T CB 2.317 71.319 68.868 0.223 0.000 0.927 228 T HN -0.036 nan 8.240 nan 0.000 0.485 229 E N 2.779 123.056 120.200 0.128 0.000 2.167 229 E HA 0.412 4.773 4.350 0.019 0.000 0.284 229 E C -1.311 175.326 176.600 0.062 0.000 1.016 229 E CA -0.724 55.737 56.400 0.101 0.000 0.817 229 E CB 0.542 30.346 29.700 0.173 0.000 1.080 229 E HN 0.303 nan 8.360 nan 0.000 0.397 230 L N 6.749 127.930 121.223 -0.070 0.000 2.343 230 L HA 0.318 4.670 4.340 0.019 0.000 0.278 230 L C -0.840 175.833 176.870 -0.328 0.000 0.996 230 L CA -0.834 53.912 54.840 -0.156 0.000 0.831 230 L CB 1.483 43.504 42.059 -0.063 0.000 1.232 230 L HN 0.425 nan 8.230 nan 0.000 0.413 231 V N 1.474 121.006 119.914 -0.635 0.000 2.904 231 V HA 0.562 4.693 4.120 0.019 0.000 0.305 231 V C 0.322 176.201 176.094 -0.359 0.000 1.067 231 V CA -0.799 61.128 62.300 -0.622 0.000 1.044 231 V CB 0.893 32.093 31.823 -1.038 0.000 1.050 231 V HN 0.712 nan 8.190 nan 0.000 0.475 232 E N 1.511 121.565 120.200 -0.243 0.000 2.384 232 E HA 0.159 4.520 4.350 0.019 0.000 0.266 232 E C 0.315 176.854 176.600 -0.101 0.000 1.012 232 E CA 0.168 56.483 56.400 -0.142 0.000 0.901 232 E CB 0.565 30.204 29.700 -0.102 0.000 0.967 232 E HN 0.856 nan 8.360 nan 0.000 0.435 233 T N 4.227 118.756 114.554 -0.041 0.000 2.908 233 T HA 0.109 4.471 4.350 0.019 0.000 0.301 233 T C 0.648 175.405 174.700 0.095 0.000 1.019 233 T CA 0.227 62.362 62.100 0.058 0.000 1.152 233 T CB 0.129 69.036 68.868 0.065 0.000 0.966 233 T HN 0.343 nan 8.240 nan 0.000 0.540 234 R N 3.285 123.887 120.500 0.171 0.000 2.750 234 R HA 0.580 4.931 4.340 0.019 0.000 0.281 234 R C -3.249 173.177 176.300 0.210 0.000 0.972 234 R CA -2.482 53.716 56.100 0.164 0.000 0.912 234 R CB 1.497 31.851 30.300 0.091 0.000 1.187 234 R HN 0.278 nan 8.270 nan 0.000 0.464 235 P HA 0.090 nan 4.420 nan 0.000 0.280 235 P C -0.061 177.146 177.300 -0.156 0.000 1.244 235 P CA -0.174 62.825 63.100 -0.168 0.000 0.784 235 P CB 1.722 33.355 31.700 -0.110 0.000 0.913 236 A N 3.038 125.703 122.820 -0.259 0.000 2.016 236 A HA 0.280 4.611 4.320 0.019 0.000 0.217 236 A C 1.666 179.177 177.584 -0.121 0.000 1.162 236 A CA 1.550 53.501 52.037 -0.143 0.000 0.662 236 A CB -1.179 17.730 19.000 -0.151 0.000 0.812 236 A HN 0.694 nan 8.150 nan 0.000 0.450 237 G N -0.243 108.457 108.800 -0.166 0.000 2.231 237 G HA2 -0.226 3.745 3.960 0.019 0.000 0.206 237 G HA3 -0.226 3.745 3.960 0.019 0.000 0.206 237 G C 0.296 175.128 174.900 -0.114 0.000 0.996 237 G CA 0.742 45.773 45.100 -0.115 0.000 0.645 237 G HN 0.785 nan 8.290 nan 0.000 0.498 238 D N -0.178 120.140 120.400 -0.137 0.000 2.440 238 D HA 0.454 5.106 4.640 0.019 0.000 0.216 238 D C 1.636 177.857 176.300 -0.131 0.000 1.150 238 D CA 0.457 54.391 54.000 -0.109 0.000 0.832 238 D CB -0.168 40.580 40.800 -0.086 0.000 0.992 238 D HN 1.562 nan 8.370 nan 0.000 0.502 239 G N -0.053 108.632 108.800 -0.190 0.000 2.175 239 G HA2 -0.232 3.739 3.960 0.019 0.000 0.244 239 G HA3 -0.232 3.739 3.960 0.019 0.000 0.244 239 G C 0.436 175.204 174.900 -0.219 0.000 0.982 239 G CA 0.414 45.405 45.100 -0.181 0.000 0.641 239 G HN 0.841 nan 8.290 nan 0.000 0.527 240 T N -1.841 112.519 114.554 -0.323 0.000 2.927 240 T HA 0.841 5.202 4.350 0.019 0.000 0.286 240 T C -0.350 173.894 174.700 -0.759 0.000 1.040 240 T CA -0.931 60.986 62.100 -0.304 0.000 1.010 240 T CB 2.424 71.215 68.868 -0.129 0.000 1.177 240 T HN 0.438 nan 8.240 nan 0.000 0.546 241 F N -0.266 119.420 119.950 -0.441 0.000 2.611 241 F HA 0.666 5.205 4.527 0.020 0.000 0.324 241 F C 0.306 175.542 175.800 -0.940 0.000 1.061 241 F CA -0.945 56.654 58.000 -0.669 0.000 0.954 241 F CB 2.413 40.971 39.000 -0.737 0.000 1.301 241 F HN 0.584 nan 8.300 nan 0.000 0.482 242 Q N 0.944 120.621 119.800 -0.205 0.000 2.421 242 Q HA 0.635 4.987 4.340 0.019 0.000 0.280 242 Q C -1.463 174.761 176.000 0.373 0.000 1.085 242 Q CA -1.301 54.606 55.803 0.172 0.000 0.807 242 Q CB 3.822 32.725 28.738 0.275 0.000 1.405 242 Q HN 0.524 nan 8.270 nan 0.000 0.419 243 K N 1.283 121.974 120.400 0.486 0.000 2.568 243 K HA 0.503 4.834 4.320 0.019 0.000 0.273 243 K C -1.953 174.719 176.600 0.120 0.000 0.951 243 K CA -0.602 55.810 56.287 0.209 0.000 0.854 243 K CB 1.936 34.566 32.500 0.216 0.000 1.424 243 K HN 0.753 nan 8.250 nan 0.000 0.427 244 W N 0.664 121.834 121.300 -0.217 0.000 3.047 244 W HA 0.829 5.501 4.660 0.020 0.000 0.341 244 W C -1.934 174.451 176.519 -0.223 0.000 1.225 244 W CA -1.113 55.978 57.345 -0.422 0.000 1.150 244 W CB 1.309 30.104 29.460 -1.108 0.000 1.470 244 W HN 0.686 nan 8.180 nan 0.000 0.578 245 A N 1.108 124.154 122.820 0.376 0.000 2.455 245 A HA 0.869 5.200 4.320 0.019 0.000 0.300 245 A C -1.513 176.496 177.584 0.709 0.000 1.040 245 A CA -0.464 51.838 52.037 0.442 0.000 0.697 245 A CB 1.353 20.511 19.000 0.264 0.000 1.265 245 A HN 1.377 nan 8.150 nan 0.000 0.407 246 A N 1.055 124.232 122.820 0.596 0.000 2.435 246 A HA 0.858 5.189 4.320 0.019 0.000 0.304 246 A C -0.460 177.128 177.584 0.006 0.000 1.064 246 A CA -0.176 52.044 52.037 0.305 0.000 0.727 246 A CB 1.449 20.546 19.000 0.161 0.000 1.284 246 A HN 2.207 nan 8.150 nan 0.000 0.415 247 V N -0.632 119.055 119.914 -0.378 0.000 2.914 247 V HA 0.864 4.995 4.120 0.019 0.000 0.314 247 V C -0.576 175.274 176.094 -0.406 0.000 1.084 247 V CA -0.858 61.181 62.300 -0.435 0.000 0.963 247 V CB 1.424 32.827 31.823 -0.699 0.000 1.025 247 V HN 0.690 nan 8.190 nan 0.000 0.432 248 V N 3.273 123.017 119.914 -0.283 0.000 2.398 248 V HA 0.685 4.816 4.120 0.019 0.000 0.286 248 V C -0.169 175.761 176.094 -0.274 0.000 1.026 248 V CA -0.316 61.831 62.300 -0.255 0.000 0.868 248 V CB 1.504 33.242 31.823 -0.142 0.000 0.982 248 V HN 0.789 nan 8.190 nan 0.000 0.443 249 V N 6.605 126.325 119.914 -0.324 0.000 2.789 249 V HA 0.471 4.602 4.120 0.019 0.000 0.311 249 V C -2.533 173.462 176.094 -0.164 0.000 1.073 249 V CA -2.223 59.881 62.300 -0.326 0.000 0.921 249 V CB 2.807 34.218 31.823 -0.686 0.000 1.009 249 V HN 0.701 nan 8.190 nan 0.000 0.426 250 P HA 0.146 nan 4.420 nan 0.000 0.267 250 P C -0.328 176.958 177.300 -0.023 0.000 1.205 250 P CA 0.154 63.249 63.100 -0.007 0.000 0.765 250 P CB 0.358 32.076 31.700 0.029 0.000 0.828 251 S N 2.452 118.143 115.700 -0.015 0.000 2.563 251 S HA 0.294 4.775 4.470 0.019 0.000 0.294 251 S C 1.596 176.198 174.600 0.003 0.000 1.279 251 S CA 1.220 59.411 58.200 -0.014 0.000 1.069 251 S CB -0.484 62.715 63.200 -0.001 0.000 0.828 251 S HN 0.899 nan 8.310 nan 0.000 0.497 252 G N 2.759 111.557 108.800 -0.004 0.000 2.238 252 G HA2 -0.219 3.752 3.960 0.019 0.000 0.217 252 G HA3 -0.219 3.752 3.960 0.019 0.000 0.217 252 G C 0.452 175.371 174.900 0.031 0.000 0.996 252 G CA 0.087 45.192 45.100 0.007 0.000 0.632 252 G HN 0.630 nan 8.290 nan 0.000 0.503 253 Q N -0.016 119.814 119.800 0.049 0.000 2.247 253 Q HA 0.279 4.630 4.340 0.019 0.000 0.204 253 Q C 1.749 177.868 176.000 0.197 0.000 0.872 253 Q CA 0.273 56.153 55.803 0.127 0.000 0.951 253 Q CB 0.275 29.129 28.738 0.195 0.000 1.099 253 Q HN 0.605 nan 8.270 nan 0.000 0.501 254 E N 0.857 121.094 120.200 0.062 0.000 2.130 254 E HA -0.237 4.124 4.350 0.019 0.000 0.196 254 E C 1.392 178.156 176.600 0.274 0.000 0.998 254 E CA 1.251 57.653 56.400 0.002 0.000 0.806 254 E CB 0.097 29.599 29.700 -0.330 0.000 0.738 254 E HN 0.262 nan 8.360 nan 0.000 0.459 255 Q N -0.215 119.726 119.800 0.235 0.000 2.436 255 Q HA 0.033 4.385 4.340 0.019 0.000 0.209 255 Q C 1.490 177.643 176.000 0.255 0.000 0.965 255 Q CA 0.617 56.585 55.803 0.276 0.000 0.910 255 Q CB 0.135 28.977 28.738 0.173 0.000 0.980 255 Q HN 0.180 nan 8.270 nan 0.000 0.491 256 R N -1.019 119.623 120.500 0.237 0.000 2.236 256 R HA 0.014 4.366 4.340 0.019 0.000 0.208 256 R C -0.192 176.158 176.300 0.083 0.000 1.036 256 R CA 0.462 56.621 56.100 0.100 0.000 1.001 256 R CB 0.226 30.500 30.300 -0.042 0.000 0.896 256 R HN 0.222 nan 8.270 nan 0.000 0.464 257 Y N 0.506 120.989 120.300 0.305 0.000 2.342 257 Y HA 0.219 4.780 4.550 0.018 0.000 0.334 257 Y C 0.489 176.735 175.900 0.576 0.000 1.067 257 Y CA -0.547 57.819 58.100 0.444 0.000 1.128 257 Y CB 1.934 40.639 38.460 0.408 0.000 1.200 257 Y HN -0.105 nan 8.280 nan 0.000 0.464 258 T N -0.623 114.328 114.554 0.661 0.000 2.909 258 T HA 0.497 4.859 4.350 0.019 0.000 0.299 258 T C -1.146 173.600 174.700 0.076 0.000 1.073 258 T CA -0.886 61.389 62.100 0.290 0.000 0.999 258 T CB 1.216 70.162 68.868 0.130 0.000 1.098 258 T HN 0.761 nan 8.240 nan 0.000 0.477 259 c N 3.311 121.619 118.600 -0.486 0.000 2.382 259 c HA 0.666 5.247 4.570 0.019 0.000 0.327 259 c C -0.586 173.137 174.090 -0.611 0.000 1.250 259 c CA -0.363 55.508 56.329 -0.763 0.000 1.707 259 c CB -0.328 41.459 42.510 -1.206 0.000 2.272 259 c HN 1.018 nan 8.230 nan 0.000 0.506 260 H N 4.171 123.061 119.070 -0.299 0.000 2.589 260 H HA 0.516 5.083 4.556 0.019 0.000 0.335 260 H C -0.914 174.306 175.328 -0.181 0.000 1.019 260 H CA -0.327 55.612 56.048 -0.181 0.000 1.213 260 H CB 1.835 31.528 29.762 -0.114 0.000 1.472 260 H HN 0.518 nan 8.280 nan 0.000 0.508 261 V N 4.154 124.014 119.914 -0.090 0.000 2.448 261 V HA 0.217 4.348 4.120 0.019 0.000 0.295 261 V C -0.223 175.832 176.094 -0.065 0.000 1.025 261 V CA -0.738 61.498 62.300 -0.106 0.000 0.859 261 V CB 1.932 33.671 31.823 -0.139 0.000 0.988 261 V HN 0.728 nan 8.190 nan 0.000 0.431 262 Q N 3.941 123.703 119.800 -0.063 0.000 2.333 262 Q HA 0.604 4.955 4.340 0.019 0.000 0.267 262 Q C -1.030 174.954 176.000 -0.026 0.000 1.012 262 Q CA -0.524 55.254 55.803 -0.042 0.000 0.824 262 Q CB 2.380 31.088 28.738 -0.050 0.000 1.290 262 Q HN 0.830 nan 8.270 nan 0.000 0.449 263 H N 1.082 120.079 119.070 -0.122 0.000 3.079 263 H HA 0.027 4.594 4.556 0.019 0.000 0.356 263 H C -0.033 175.252 175.328 -0.072 0.000 1.221 263 H CA -0.182 55.787 56.048 -0.132 0.000 1.185 263 H CB 1.751 31.406 29.762 -0.177 0.000 1.882 263 H HN 0.897 nan 8.280 nan 0.000 0.543 264 E N 1.843 121.721 120.200 -0.537 0.000 2.209 264 E HA -0.081 4.280 4.350 0.019 0.000 0.196 264 E C 1.441 178.028 176.600 -0.022 0.000 0.993 264 E CA 1.306 57.553 56.400 -0.254 0.000 0.819 264 E CB -0.174 29.350 29.700 -0.294 0.000 0.745 264 E HN 0.656 nan 8.360 nan 0.000 0.477 265 G N 1.174 110.110 108.800 0.227 0.000 2.509 265 G HA2 -0.033 3.938 3.960 0.019 0.000 0.218 265 G HA3 -0.033 3.938 3.960 0.019 0.000 0.218 265 G C 0.658 175.658 174.900 0.168 0.000 1.124 265 G CA 0.052 45.323 45.100 0.285 0.000 0.776 265 G HN 0.111 nan 8.290 nan 0.000 0.547 266 L N 1.176 122.483 121.223 0.141 0.000 2.349 266 L HA 0.234 4.585 4.340 0.019 0.000 0.275 266 L C -0.705 176.189 176.870 0.040 0.000 1.115 266 L CA -1.685 53.196 54.840 0.069 0.000 0.820 266 L CB 1.550 43.636 42.059 0.046 0.000 1.135 266 L HN -0.036 nan 8.230 nan 0.000 0.445 267 P HA -0.052 nan 4.420 nan 0.000 0.218 267 P C -0.251 177.054 177.300 0.009 0.000 1.149 267 P CA 1.226 64.337 63.100 0.019 0.000 0.817 267 P CB 0.382 32.092 31.700 0.017 0.000 0.785 268 K N -1.068 119.336 120.400 0.006 0.000 2.532 268 K HA 0.426 4.757 4.320 0.019 0.000 0.265 268 K C -2.850 173.748 176.600 -0.002 0.000 0.948 268 K CA -2.160 54.128 56.287 0.001 0.000 0.842 268 K CB 1.938 34.438 32.500 -0.000 0.000 1.392 268 K HN -0.213 nan 8.250 nan 0.000 0.436 269 P HA 0.091 nan 4.420 nan 0.000 0.269 269 P C -0.816 176.473 177.300 -0.019 0.000 1.215 269 P CA -0.102 62.993 63.100 -0.007 0.000 0.780 269 P CB 0.527 32.231 31.700 0.007 0.000 0.898 270 L N 1.587 122.782 121.223 -0.046 0.000 2.322 270 L HA 0.414 4.766 4.340 0.019 0.000 0.279 270 L C 0.579 177.358 176.870 -0.153 0.000 1.036 270 L CA -0.312 54.479 54.840 -0.083 0.000 0.807 270 L CB 1.368 43.373 42.059 -0.090 0.000 1.226 270 L HN 0.297 nan 8.230 nan 0.000 0.433 271 T N 3.460 117.898 114.554 -0.192 0.000 2.792 271 T HA 0.615 4.977 4.350 0.019 0.000 0.280 271 T C -0.440 174.080 174.700 -0.300 0.000 0.990 271 T CA -0.462 61.417 62.100 -0.368 0.000 0.960 271 T CB 1.484 70.157 68.868 -0.326 0.000 0.939 271 T HN 0.138 nan 8.240 nan 0.000 0.439 272 L N 3.470 124.469 121.223 -0.372 0.000 2.325 272 L HA 0.667 5.018 4.340 0.019 0.000 0.278 272 L C 0.452 177.124 176.870 -0.331 0.000 1.023 272 L CA -0.498 54.149 54.840 -0.321 0.000 0.811 272 L CB 1.433 43.282 42.059 -0.351 0.000 1.249 272 L HN 0.450 nan 8.230 nan 0.000 0.431 273 R N 1.066 121.394 120.500 -0.287 0.000 2.867 273 R HA 0.318 4.669 4.340 0.019 0.000 0.268 273 R C -0.714 175.440 176.300 -0.243 0.000 1.014 273 R CA -0.588 55.404 56.100 -0.181 0.000 0.946 273 R CB 1.372 31.645 30.300 -0.045 0.000 1.208 273 R HN 0.587 nan 8.270 nan 0.000 0.477 274 W N 1.086 122.453 121.300 0.111 0.000 3.330 274 W HA 0.118 4.789 4.660 0.018 0.000 0.348 274 W C 0.365 176.915 176.519 0.053 0.000 1.205 274 W CA -0.037 57.365 57.345 0.095 0.000 1.841 274 W CB 0.642 30.179 29.460 0.129 0.000 1.084 274 W HN 0.542 nan 8.180 nan 0.000 0.665 275 E N 0.000 120.319 120.200 0.198 0.000 2.725 275 E HA 0.000 4.361 4.350 0.019 0.000 0.291 275 E CA 0.000 56.478 56.400 0.130 0.000 0.976 275 E CB 0.000 29.776 29.700 0.127 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440