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 3o3e_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.769 174.900 -0.218 0.000 0.946 1 G CA 0.000 45.060 45.100 -0.066 0.000 0.502 2 S N -0.019 115.512 115.700 -0.282 0.000 2.652 2 S HA 0.712 5.187 4.470 0.009 0.000 0.270 2 S C -0.588 173.661 174.600 -0.585 0.000 1.243 2 S CA -0.328 57.708 58.200 -0.274 0.000 0.999 2 S CB 0.550 63.681 63.200 -0.114 0.000 0.973 2 S HN 0.584 nan 8.310 nan 0.000 0.544 3 H N 0.144 119.226 119.070 0.020 0.000 2.985 3 H HA 0.577 5.139 4.556 0.009 0.000 0.360 3 H C -0.912 174.423 175.328 0.011 0.000 1.221 3 H CA -0.658 55.382 56.048 -0.013 0.000 1.121 3 H CB 1.615 31.306 29.762 -0.119 0.000 1.854 3 H HN 0.734 nan 8.280 nan 0.000 0.551 4 S N 1.021 116.840 115.700 0.199 0.000 2.546 4 S HA 0.601 5.077 4.470 0.009 0.000 0.274 4 S C -0.705 174.014 174.600 0.197 0.000 1.121 4 S CA -0.937 57.376 58.200 0.189 0.000 0.887 4 S CB 2.578 65.910 63.200 0.220 0.000 1.094 4 S HN 0.605 nan 8.310 nan 0.000 0.474 5 M N 2.493 122.205 119.600 0.187 0.000 2.253 5 M HA 0.613 5.098 4.480 0.009 0.000 0.314 5 M C -1.317 175.085 176.300 0.170 0.000 1.019 5 M CA -0.361 55.060 55.300 0.202 0.000 0.932 5 M CB 1.468 34.185 32.600 0.195 0.000 1.606 5 M HN 0.893 nan 8.290 nan 0.000 0.430 6 R N 3.284 123.851 120.500 0.112 0.000 2.574 6 R HA 0.454 4.800 4.340 0.009 0.000 0.288 6 R C -2.021 174.048 176.300 -0.385 0.000 1.004 6 R CA -0.548 55.496 56.100 -0.093 0.000 0.895 6 R CB 2.174 32.395 30.300 -0.130 0.000 1.191 6 R HN 0.648 nan 8.270 nan 0.000 0.444 7 Y N 2.154 122.191 120.300 -0.439 0.000 2.342 7 Y HA 0.442 4.997 4.550 0.009 0.000 0.334 7 Y C -0.400 174.876 175.900 -1.041 0.000 1.067 7 Y CA -0.423 57.263 58.100 -0.691 0.000 1.128 7 Y CB 1.186 39.158 38.460 -0.814 0.000 1.200 7 Y HN 0.380 nan 8.280 nan 0.000 0.464 8 F N 3.220 122.834 119.950 -0.560 0.000 2.520 8 F HA 0.586 5.118 4.527 0.009 0.000 0.322 8 F C -1.113 174.274 175.800 -0.687 0.000 1.103 8 F CA -1.143 56.596 58.000 -0.434 0.000 0.926 8 F CB 1.248 40.139 39.000 -0.180 0.000 1.154 8 F HN 0.219 nan 8.300 nan 0.000 0.453 9 F N 0.530 120.561 119.950 0.135 0.000 2.547 9 F HA 0.614 5.147 4.527 0.009 0.000 0.316 9 F C -0.255 175.566 175.800 0.036 0.000 1.121 9 F CA -0.816 57.215 58.000 0.051 0.000 0.911 9 F CB 2.467 41.643 39.000 0.292 0.000 1.179 9 F HN 0.221 nan 8.300 nan 0.000 0.443 10 T N 1.468 116.068 114.554 0.077 0.000 2.881 10 T HA 0.448 4.804 4.350 0.009 0.000 0.291 10 T C -0.940 173.816 174.700 0.093 0.000 0.990 10 T CA -0.754 61.379 62.100 0.054 0.000 0.976 10 T CB 1.669 70.540 68.868 0.004 0.000 0.970 10 T HN 0.490 nan 8.240 nan 0.000 0.438 11 S N 2.404 118.169 115.700 0.108 0.000 2.519 11 S HA 0.706 5.181 4.470 0.009 0.000 0.309 11 S C -0.771 173.902 174.600 0.122 0.000 1.100 11 S CA -0.536 57.785 58.200 0.202 0.000 1.059 11 S CB 0.637 63.999 63.200 0.270 0.000 1.008 11 S HN 0.497 nan 8.310 nan 0.000 0.478 12 V N 4.760 124.750 119.914 0.127 0.000 2.444 12 V HA 0.490 4.615 4.120 0.009 0.000 0.294 12 V C 0.268 176.423 176.094 0.100 0.000 1.022 12 V CA -0.922 61.431 62.300 0.089 0.000 0.850 12 V CB 1.523 33.377 31.823 0.051 0.000 0.992 12 V HN 0.960 nan 8.190 nan 0.000 0.426 13 S N 5.186 120.951 115.700 0.109 0.000 2.576 13 S HA 0.535 5.011 4.470 0.009 0.000 0.276 13 S C -0.015 174.628 174.600 0.072 0.000 1.339 13 S CA -0.632 57.630 58.200 0.105 0.000 1.039 13 S CB 0.748 64.029 63.200 0.136 0.000 0.902 13 S HN 0.714 nan 8.310 nan 0.000 0.516 14 R N 1.877 122.415 120.500 0.064 0.000 2.585 14 R HA 0.318 4.663 4.340 0.009 0.000 0.278 14 R C -3.050 173.276 176.300 0.043 0.000 1.663 14 R CA -1.506 54.620 56.100 0.044 0.000 1.592 14 R CB 1.225 31.550 30.300 0.041 0.000 1.200 14 R HN 0.475 nan 8.270 nan 0.000 0.611 15 P HA 0.089 nan 4.420 nan 0.000 0.276 15 P C 0.643 177.961 177.300 0.031 0.000 1.235 15 P CA 0.450 63.577 63.100 0.044 0.000 0.772 15 P CB 1.142 32.875 31.700 0.055 0.000 0.871 16 G N 3.238 112.055 108.800 0.029 0.000 2.179 16 G HA2 -0.313 3.652 3.960 0.009 0.000 0.257 16 G HA3 -0.313 3.652 3.960 0.009 0.000 0.257 16 G C 0.482 175.393 174.900 0.020 0.000 1.010 16 G CA -0.135 44.978 45.100 0.022 0.000 0.736 16 G HN 0.593 nan 8.290 nan 0.000 0.513 17 R N -0.693 119.821 120.500 0.023 0.000 2.637 17 R HA 0.497 4.842 4.340 0.009 0.000 0.446 17 R C 1.188 177.503 176.300 0.025 0.000 1.024 17 R CA 0.352 56.465 56.100 0.020 0.000 1.080 17 R CB 0.626 30.936 30.300 0.018 0.000 1.421 17 R HN 1.461 nan 8.270 nan 0.000 0.593 18 G N 1.213 110.029 108.800 0.027 0.000 2.508 18 G HA2 -0.264 3.701 3.960 0.009 0.000 0.220 18 G HA3 -0.264 3.701 3.960 0.009 0.000 0.220 18 G C -0.635 174.288 174.900 0.039 0.000 1.287 18 G CA -0.635 44.483 45.100 0.030 0.000 0.916 18 G HN 0.267 nan 8.290 nan 0.000 0.574 19 E N 1.820 122.048 120.200 0.046 0.000 2.312 19 E HA 0.537 4.893 4.350 0.009 0.000 0.259 19 E C -1.900 174.746 176.600 0.076 0.000 1.122 19 E CA -1.255 55.179 56.400 0.057 0.000 0.922 19 E CB 0.878 30.611 29.700 0.054 0.000 1.109 19 E HN 0.386 nan 8.360 nan 0.000 0.442 20 P HA 0.034 nan 4.420 nan 0.000 0.269 20 P C -0.897 176.498 177.300 0.157 0.000 1.209 20 P CA -0.091 63.082 63.100 0.122 0.000 0.776 20 P CB 0.531 32.318 31.700 0.144 0.000 0.876 21 R N 2.547 123.135 120.500 0.148 0.000 2.316 21 R HA 0.339 4.684 4.340 0.009 0.000 0.314 21 R C -1.308 175.148 176.300 0.259 0.000 1.069 21 R CA -0.075 56.120 56.100 0.159 0.000 0.959 21 R CB -0.926 29.428 30.300 0.090 0.000 0.987 21 R HN 0.404 nan 8.270 nan 0.000 0.446 22 F N 5.879 125.914 119.950 0.142 0.000 2.493 22 F HA 0.592 5.124 4.527 0.009 0.000 0.329 22 F C -1.225 174.707 175.800 0.220 0.000 1.126 22 F CA -1.040 57.090 58.000 0.217 0.000 0.937 22 F CB 1.005 40.177 39.000 0.287 0.000 1.146 22 F HN 0.454 nan 8.300 nan 0.000 0.442 23 I N 5.578 125.912 120.570 -0.394 0.000 2.466 23 I HA 0.666 4.841 4.170 0.009 0.000 0.289 23 I C -0.835 174.955 176.117 -0.544 0.000 1.026 23 I CA -0.672 60.425 61.300 -0.339 0.000 1.078 23 I CB 1.994 39.907 38.000 -0.144 0.000 1.249 23 I HN 0.771 nan 8.210 nan 0.000 0.429 24 A N 6.231 128.831 122.820 -0.367 0.000 2.355 24 A HA 0.921 5.247 4.320 0.009 0.000 0.317 24 A C -0.780 176.720 177.584 -0.140 0.000 1.094 24 A CA -0.586 51.284 52.037 -0.278 0.000 0.764 24 A CB 1.540 20.510 19.000 -0.050 0.000 1.230 24 A HN 0.625 nan 8.150 nan 0.000 0.448 25 V N -0.586 119.239 119.914 -0.147 0.000 2.962 25 V HA 1.005 5.130 4.120 0.009 0.000 0.313 25 V C 0.052 176.122 176.094 -0.040 0.000 1.099 25 V CA -0.174 62.080 62.300 -0.077 0.000 0.971 25 V CB 1.561 33.390 31.823 0.011 0.000 1.028 25 V HN 1.503 nan 8.190 nan 0.000 0.430 26 G N 1.135 109.749 108.800 -0.310 0.000 2.495 26 G HA2 0.719 4.684 3.960 0.009 0.000 0.318 26 G HA3 0.719 4.684 3.960 0.009 0.000 0.318 26 G C -2.106 172.541 174.900 -0.422 0.000 1.257 26 G CA -0.653 44.111 45.100 -0.561 0.000 0.962 26 G HN 0.684 nan 8.290 nan 0.000 0.483 27 Y N 0.167 120.526 120.300 0.098 0.000 2.512 27 Y HA 0.527 5.083 4.550 0.010 0.000 0.348 27 Y C -0.135 176.072 175.900 0.512 0.000 0.990 27 Y CA -0.763 57.574 58.100 0.395 0.000 1.033 27 Y CB 2.924 41.602 38.460 0.363 0.000 1.259 27 Y HN 0.380 nan 8.280 nan 0.000 0.461 28 V N 4.339 124.636 119.914 0.638 0.000 2.384 28 V HA 0.266 4.391 4.120 0.009 0.000 0.287 28 V C -0.158 176.182 176.094 0.410 0.000 1.020 28 V CA -0.748 61.785 62.300 0.389 0.000 0.850 28 V CB 0.832 32.763 31.823 0.181 0.000 0.987 28 V HN 0.984 nan 8.190 nan 0.000 0.436 29 D N 3.418 124.023 120.400 0.341 0.000 3.740 29 D HA -0.247 4.398 4.640 0.009 0.000 0.147 29 D C 0.483 176.992 176.300 0.348 0.000 0.885 29 D CA 1.944 56.122 54.000 0.297 0.000 1.051 29 D CB -0.292 40.690 40.800 0.303 0.000 0.480 29 D HN 0.725 nan 8.370 nan 0.000 0.469 30 D N 0.811 121.438 120.400 0.379 0.000 2.491 30 D HA 0.146 4.791 4.640 0.009 0.000 0.228 30 D C -0.292 176.472 176.300 0.773 0.000 1.183 30 D CA 0.328 54.609 54.000 0.467 0.000 0.827 30 D CB 0.290 41.202 40.800 0.186 0.000 0.989 30 D HN 0.045 nan 8.370 nan 0.000 0.494 31 T N 1.051 116.034 114.554 0.715 0.000 2.772 31 T HA 0.159 4.514 4.350 0.009 0.000 0.288 31 T C 0.078 174.968 174.700 0.316 0.000 0.994 31 T CA -0.511 61.906 62.100 0.528 0.000 0.951 31 T CB 2.390 71.554 68.868 0.492 0.000 0.933 31 T HN -0.017 nan 8.240 nan 0.000 0.447 32 Q N 2.341 122.067 119.800 -0.123 0.000 2.373 32 Q HA 0.300 4.645 4.340 0.009 0.000 0.255 32 Q C -0.118 175.762 176.000 -0.199 0.000 0.980 32 Q CA -0.057 55.339 55.803 -0.678 0.000 0.882 32 Q CB 0.369 28.595 28.738 -0.854 0.000 1.249 32 Q HN 0.828 nan 8.270 nan 0.000 0.438 33 F N 1.643 121.370 119.950 -0.373 0.000 2.876 33 F HA 0.311 4.843 4.527 0.008 0.000 0.344 33 F C -0.569 175.082 175.800 -0.247 0.000 1.029 33 F CA -0.391 57.357 58.000 -0.420 0.000 1.154 33 F CB 0.349 38.967 39.000 -0.636 0.000 1.040 33 F HN 0.198 nan 8.300 nan 0.000 0.576 34 V N 0.540 120.050 119.914 -0.674 0.000 3.159 34 V HA 0.877 5.003 4.120 0.009 0.000 0.308 34 V C -0.939 175.019 176.094 -0.227 0.000 1.190 34 V CA -1.189 60.930 62.300 -0.301 0.000 1.037 34 V CB 1.947 33.652 31.823 -0.195 0.000 1.060 34 V HN 0.585 nan 8.190 nan 0.000 0.437 35 R N 1.485 121.952 120.500 -0.055 0.000 2.739 35 R HA 0.861 5.206 4.340 0.009 0.000 0.271 35 R C -2.115 174.258 176.300 0.122 0.000 1.010 35 R CA -0.636 55.448 56.100 -0.026 0.000 0.897 35 R CB 2.089 32.344 30.300 -0.075 0.000 1.236 35 R HN 0.930 nan 8.270 nan 0.000 0.466 36 F N 1.423 121.356 119.950 -0.029 0.000 2.574 36 F HA 0.462 4.994 4.527 0.009 0.000 0.313 36 F C -1.754 174.061 175.800 0.024 0.000 1.130 36 F CA -0.651 57.374 58.000 0.042 0.000 0.936 36 F CB 2.374 41.462 39.000 0.146 0.000 1.219 36 F HN 0.765 nan 8.300 nan 0.000 0.445 37 D N 2.501 122.499 120.400 -0.670 0.000 2.629 37 D HA 0.228 4.873 4.640 0.009 0.000 0.250 37 D C 0.459 176.390 176.300 -0.615 0.000 1.126 37 D CA -0.117 53.631 54.000 -0.421 0.000 0.852 37 D CB 2.182 42.836 40.800 -0.243 0.000 1.335 37 D HN 0.481 nan 8.370 nan 0.000 0.518 38 S N 2.423 118.032 115.700 -0.152 0.000 2.447 38 S HA -0.130 4.345 4.470 0.009 0.000 0.233 38 S C 0.905 175.492 174.600 -0.021 0.000 1.006 38 S CA 0.728 58.955 58.200 0.046 0.000 0.957 38 S CB 0.043 63.442 63.200 0.331 0.000 0.773 38 S HN 0.417 nan 8.310 nan 0.000 0.507 39 D N 2.001 122.369 120.400 -0.052 0.000 2.348 39 D HA 0.405 5.051 4.640 0.009 0.000 0.211 39 D C 0.842 177.096 176.300 -0.078 0.000 0.998 39 D CA 0.557 54.532 54.000 -0.042 0.000 0.873 39 D CB 0.018 40.803 40.800 -0.024 0.000 0.925 39 D HN 0.597 nan 8.370 nan 0.000 0.524 40 A N 0.292 123.024 122.820 -0.147 0.000 2.332 40 A HA 0.551 4.876 4.320 0.009 0.000 0.258 40 A C 1.489 179.009 177.584 -0.106 0.000 1.087 40 A CA 0.263 52.217 52.037 -0.138 0.000 0.802 40 A CB 0.707 19.595 19.000 -0.188 0.000 1.042 40 A HN 0.114 nan 8.150 nan 0.000 0.489 41 A N 0.688 123.463 122.820 -0.074 0.000 1.968 41 A HA -0.007 4.318 4.320 0.009 0.000 0.217 41 A C 2.384 179.947 177.584 -0.035 0.000 1.169 41 A CA 2.088 54.099 52.037 -0.044 0.000 0.638 41 A CB -0.995 17.983 19.000 -0.035 0.000 0.812 41 A HN 1.625 nan 8.150 nan 0.000 0.446 42 S N -1.637 114.032 115.700 -0.052 0.000 2.383 42 S HA -0.178 4.298 4.470 0.009 0.000 0.227 42 S C 0.926 175.541 174.600 0.024 0.000 1.026 42 S CA 1.230 59.416 58.200 -0.024 0.000 0.981 42 S CB -0.312 62.864 63.200 -0.041 0.000 0.818 42 S HN 0.539 nan 8.310 nan 0.000 0.472 43 Q N 0.281 120.089 119.800 0.014 0.000 2.487 43 Q HA -0.113 4.233 4.340 0.009 0.000 0.279 43 Q C -0.864 175.360 176.000 0.373 0.000 1.228 43 Q CA 0.874 56.780 55.803 0.172 0.000 0.873 43 Q CB -1.268 27.568 28.738 0.163 0.000 1.260 43 Q HN 0.622 nan 8.270 nan 0.000 0.471 44 R N -0.125 120.553 120.500 0.298 0.000 2.686 44 R HA 0.511 4.856 4.340 0.009 0.000 0.286 44 R C 0.202 176.766 176.300 0.440 0.000 0.969 44 R CA -1.282 55.005 56.100 0.312 0.000 0.898 44 R CB 0.954 31.332 30.300 0.131 0.000 1.183 44 R HN 0.165 nan 8.270 nan 0.000 0.456 45 M N 1.856 121.724 119.600 0.448 0.000 2.238 45 M HA 0.073 4.558 4.480 0.009 0.000 0.350 45 M C -0.406 176.102 176.300 0.346 0.000 1.321 45 M CA 1.158 56.718 55.300 0.432 0.000 1.097 45 M CB 0.273 33.090 32.600 0.362 0.000 1.713 45 M HN 0.368 nan 8.290 nan 0.000 0.455 46 E N 6.467 126.792 120.200 0.208 0.000 2.256 46 E HA 0.512 4.868 4.350 0.009 0.000 0.267 46 E C -2.528 174.058 176.600 -0.025 0.000 0.892 46 E CA -2.147 54.219 56.400 -0.056 0.000 0.775 46 E CB 1.445 31.094 29.700 -0.085 0.000 1.207 46 E HN 0.465 nan 8.360 nan 0.000 0.420 47 P HA 0.131 nan 4.420 nan 0.000 0.276 47 P C -0.339 176.890 177.300 -0.117 0.000 1.230 47 P CA -0.251 62.806 63.100 -0.071 0.000 0.776 47 P CB 0.861 32.428 31.700 -0.221 0.000 0.888 48 R N 0.989 121.410 120.500 -0.131 0.000 2.569 48 R HA 0.532 4.877 4.340 0.009 0.000 0.422 48 R C -0.139 176.029 176.300 -0.220 0.000 0.980 48 R CA -0.310 55.687 56.100 -0.171 0.000 1.164 48 R CB 0.806 30.997 30.300 -0.181 0.000 1.520 48 R HN 0.550 nan 8.270 nan 0.000 0.567 49 A N 0.978 123.601 122.820 -0.329 0.000 2.486 49 A HA 0.621 4.946 4.320 0.009 0.000 0.300 49 A C -2.260 175.024 177.584 -0.499 0.000 1.048 49 A CA -1.188 50.550 52.037 -0.498 0.000 0.696 49 A CB 1.961 20.360 19.000 -1.001 0.000 1.278 49 A HN -0.191 nan 8.150 nan 0.000 0.405 50 P HA -0.121 nan 4.420 nan 0.000 0.217 50 P C 1.280 178.532 177.300 -0.079 0.000 1.150 50 P CA 1.456 64.481 63.100 -0.125 0.000 0.832 50 P CB -0.099 31.607 31.700 0.010 0.000 0.787 51 W N -1.347 119.957 121.300 0.007 0.000 2.937 51 W HA 0.179 4.843 4.660 0.008 0.000 0.245 51 W C 1.066 177.586 176.519 0.002 0.000 1.306 51 W CA -0.195 57.150 57.345 0.000 0.000 1.470 51 W CB -1.182 28.263 29.460 -0.025 0.000 1.132 51 W HN -0.105 nan 8.180 nan 0.000 0.675 52 I N 1.686 122.058 120.570 -0.330 0.000 3.427 52 I HA -0.034 4.141 4.170 0.009 0.000 0.288 52 I C 2.148 178.350 176.117 0.143 0.000 1.249 52 I CA 0.964 62.167 61.300 -0.162 0.000 1.421 52 I CB -0.215 37.612 38.000 -0.288 0.000 1.086 52 I HN -0.143 nan 8.210 nan 0.000 0.448 53 E N 0.311 120.566 120.200 0.092 0.000 2.204 53 E HA -0.288 4.068 4.350 0.009 0.000 0.195 53 E C 1.884 178.606 176.600 0.202 0.000 0.990 53 E CA 1.311 57.798 56.400 0.145 0.000 0.821 53 E CB -0.173 29.538 29.700 0.018 0.000 0.750 53 E HN 0.698 nan 8.360 nan 0.000 0.477 54 Q N 1.020 120.916 119.800 0.159 0.000 2.364 54 Q HA -0.055 4.290 4.340 0.009 0.000 0.207 54 Q C 0.155 176.255 176.000 0.166 0.000 0.970 54 Q CA 0.537 56.429 55.803 0.147 0.000 0.888 54 Q CB -0.029 28.780 28.738 0.119 0.000 0.951 54 Q HN 0.034 nan 8.270 nan 0.000 0.469 55 E N 1.988 122.279 120.200 0.153 0.000 2.452 55 E HA 0.093 4.448 4.350 0.009 0.000 0.261 55 E C 0.293 177.054 176.600 0.270 0.000 0.987 55 E CA 0.737 57.157 56.400 0.034 0.000 0.926 55 E CB 0.595 29.952 29.700 -0.571 0.000 0.934 55 E HN 0.384 nan 8.360 nan 0.000 0.452 56 G N 3.123 112.048 108.800 0.208 0.000 2.563 56 G HA2 0.196 4.161 3.960 0.009 0.000 0.283 56 G HA3 0.196 4.161 3.960 0.009 0.000 0.283 56 G C -1.517 173.599 174.900 0.361 0.000 1.309 56 G CA -0.832 44.428 45.100 0.266 0.000 1.022 56 G HN 0.315 nan 8.290 nan 0.000 0.501 57 P HA -0.017 nan 4.420 nan 0.000 0.221 57 P C 1.095 178.549 177.300 0.256 0.000 1.150 57 P CA 0.988 64.280 63.100 0.319 0.000 0.800 57 P CB 0.309 32.133 31.700 0.206 0.000 0.787 58 E N -0.966 119.351 120.200 0.196 0.000 2.110 58 E HA -0.204 4.152 4.350 0.009 0.000 0.193 58 E C 2.048 178.721 176.600 0.122 0.000 0.988 58 E CA 1.052 57.541 56.400 0.148 0.000 0.804 58 E CB -1.155 28.628 29.700 0.139 0.000 0.745 58 E HN 0.313 nan 8.360 nan 0.000 0.458 59 Y N -0.479 119.806 120.300 -0.025 0.000 2.089 59 Y HA -0.263 4.292 4.550 0.009 0.000 0.282 59 Y C 1.713 177.440 175.900 -0.288 0.000 1.139 59 Y CA 1.799 59.770 58.100 -0.214 0.000 1.123 59 Y CB -0.464 37.764 38.460 -0.386 0.000 0.980 59 Y HN 0.072 nan 8.280 nan 0.000 0.493 60 W N 0.863 122.311 121.300 0.247 0.000 2.338 60 W HA -0.220 4.445 4.660 0.008 0.000 0.304 60 W C 2.194 178.719 176.519 0.010 0.000 1.212 60 W CA 1.171 58.586 57.345 0.117 0.000 1.264 60 W CB -0.485 29.072 29.460 0.162 0.000 1.142 60 W HN 0.101 nan 8.180 nan 0.000 0.512 61 D N -0.647 119.872 120.400 0.197 0.000 2.097 61 D HA -0.112 4.533 4.640 0.009 0.000 0.197 61 D C 2.410 178.713 176.300 0.006 0.000 0.984 61 D CA 1.869 55.931 54.000 0.103 0.000 0.826 61 D CB -1.097 39.760 40.800 0.095 0.000 0.973 61 D HN 0.215 nan 8.370 nan 0.000 0.460 62 G N 0.704 109.469 108.800 -0.057 0.000 2.403 62 G HA2 -0.184 3.781 3.960 0.009 0.000 0.216 62 G HA3 -0.184 3.781 3.960 0.009 0.000 0.216 62 G C 1.511 176.285 174.900 -0.210 0.000 1.154 62 G CA 0.288 45.317 45.100 -0.118 0.000 0.784 62 G HN 0.122 nan 8.290 nan 0.000 0.538 63 E N 0.615 120.612 120.200 -0.339 0.000 2.150 63 E HA -0.068 4.287 4.350 0.009 0.000 0.193 63 E C 2.700 179.172 176.600 -0.214 0.000 0.985 63 E CA 1.105 57.270 56.400 -0.392 0.000 0.814 63 E CB -0.558 28.742 29.700 -0.668 0.000 0.752 63 E HN 0.311 nan 8.360 nan 0.000 0.466 64 T N 0.972 115.468 114.554 -0.097 0.000 2.777 64 T HA -0.121 4.235 4.350 0.009 0.000 0.266 64 T C 1.985 176.590 174.700 -0.158 0.000 1.040 64 T CA 1.258 63.314 62.100 -0.073 0.000 1.141 64 T CB -0.062 68.842 68.868 0.060 0.000 0.868 64 T HN 0.100 nan 8.240 nan 0.000 0.444 65 R N 1.080 121.512 120.500 -0.115 0.000 2.083 65 R HA -0.066 4.279 4.340 0.009 0.000 0.237 65 R C 2.320 178.532 176.300 -0.146 0.000 1.137 65 R CA 1.533 57.565 56.100 -0.114 0.000 0.951 65 R CB -0.025 30.228 30.300 -0.080 0.000 0.851 65 R HN 0.292 nan 8.270 nan 0.000 0.434 66 K N -0.630 119.676 120.400 -0.156 0.000 2.103 66 K HA -0.072 4.253 4.320 0.009 0.000 0.204 66 K C 1.962 178.493 176.600 -0.115 0.000 1.052 66 K CA 1.165 57.380 56.287 -0.119 0.000 0.945 66 K CB -0.129 32.284 32.500 -0.144 0.000 0.722 66 K HN 0.051 nan 8.250 nan 0.000 0.443 67 V N 1.742 121.496 119.914 -0.266 0.000 2.427 67 V HA -0.228 3.897 4.120 0.009 0.000 0.248 67 V C 1.736 177.581 176.094 -0.414 0.000 1.051 67 V CA 1.733 63.845 62.300 -0.312 0.000 1.048 67 V CB -0.156 31.479 31.823 -0.313 0.000 0.666 67 V HN 0.238 nan 8.190 nan 0.000 0.456 68 K N -0.104 120.008 120.400 -0.480 0.000 2.148 68 K HA -0.064 4.262 4.320 0.009 0.000 0.204 68 K C 2.191 178.598 176.600 -0.321 0.000 1.050 68 K CA 1.335 57.361 56.287 -0.434 0.000 0.942 68 K CB -0.337 31.989 32.500 -0.289 0.000 0.724 68 K HN 0.554 nan 8.250 nan 0.000 0.446 69 A N 0.764 123.449 122.820 -0.225 0.000 1.898 69 A HA -0.162 4.163 4.320 0.009 0.000 0.216 69 A C 1.625 179.048 177.584 -0.268 0.000 1.181 69 A CA 1.379 53.296 52.037 -0.201 0.000 0.620 69 A CB -0.641 18.267 19.000 -0.153 0.000 0.819 69 A HN 0.252 nan 8.150 nan 0.000 0.442 70 H N -0.530 118.295 119.070 -0.409 0.000 2.352 70 H HA -0.095 4.466 4.556 0.009 0.000 0.299 70 H C 2.618 177.521 175.328 -0.708 0.000 1.097 70 H CA 1.710 57.441 56.048 -0.529 0.000 1.311 70 H CB -0.221 29.242 29.762 -0.499 0.000 1.377 70 H HN 0.519 nan 8.280 nan 0.000 0.504 71 S N -0.286 114.883 115.700 -0.885 0.000 2.368 71 S HA -0.184 4.292 4.470 0.009 0.000 0.225 71 S C 1.998 176.317 174.600 -0.467 0.000 1.030 71 S CA 1.045 58.509 58.200 -1.227 0.000 0.999 71 S CB 0.006 62.432 63.200 -1.290 0.000 0.844 71 S HN 0.348 nan 8.310 nan 0.000 0.459 72 Q N 0.510 120.108 119.800 -0.336 0.000 2.079 72 Q HA -0.047 4.298 4.340 0.009 0.000 0.200 72 Q C 2.397 178.312 176.000 -0.142 0.000 0.974 72 Q CA 1.619 57.310 55.803 -0.186 0.000 0.840 72 Q CB -1.457 27.186 28.738 -0.158 0.000 0.898 72 Q HN 0.525 nan 8.270 nan 0.000 0.430 73 T N 0.633 115.066 114.554 -0.201 0.000 2.684 73 T HA -0.163 4.192 4.350 0.009 0.000 0.267 73 T C 1.529 176.223 174.700 -0.011 0.000 1.036 73 T CA 1.423 63.429 62.100 -0.156 0.000 1.148 73 T CB -0.129 68.565 68.868 -0.289 0.000 0.863 73 T HN 0.312 nan 8.240 nan 0.000 0.436 74 H N 0.864 119.922 119.070 -0.019 0.000 2.428 74 H HA 0.160 4.721 4.556 0.009 0.000 0.296 74 H C 2.508 177.868 175.328 0.053 0.000 1.062 74 H CA 0.863 56.959 56.048 0.080 0.000 1.350 74 H CB -0.125 29.742 29.762 0.176 0.000 1.403 74 H HN 0.318 nan 8.280 nan 0.000 0.533 75 R N -0.083 120.493 120.500 0.127 0.000 2.083 75 R HA -0.106 4.239 4.340 0.009 0.000 0.237 75 R C 2.358 178.679 176.300 0.035 0.000 1.137 75 R CA 1.512 57.653 56.100 0.069 0.000 0.951 75 R CB -0.435 29.876 30.300 0.019 0.000 0.851 75 R HN 0.100 nan 8.270 nan 0.000 0.434 76 V N 1.623 121.544 119.914 0.012 0.000 2.295 76 V HA -0.255 3.870 4.120 0.009 0.000 0.246 76 V C 1.683 177.754 176.094 -0.038 0.000 1.049 76 V CA 1.988 64.276 62.300 -0.020 0.000 1.024 76 V CB -0.526 31.277 31.823 -0.032 0.000 0.648 76 V HN 0.269 nan 8.190 nan 0.000 0.447 77 D N 0.265 120.672 120.400 0.012 0.000 2.126 77 D HA -0.199 4.446 4.640 0.009 0.000 0.190 77 D C 2.147 178.374 176.300 -0.121 0.000 1.001 77 D CA 1.463 55.447 54.000 -0.027 0.000 0.841 77 D CB -0.451 40.443 40.800 0.157 0.000 0.949 77 D HN 0.336 nan 8.370 nan 0.000 0.446 78 L N 0.537 121.744 121.223 -0.026 0.000 2.013 78 L HA -0.170 4.176 4.340 0.009 0.000 0.212 78 L C 2.621 179.442 176.870 -0.082 0.000 1.073 78 L CA 1.698 56.526 54.840 -0.019 0.000 0.753 78 L CB -0.783 41.320 42.059 0.073 0.000 0.890 78 L HN 0.121 nan 8.230 nan 0.000 0.432 79 G N -1.250 107.504 108.800 -0.078 0.000 2.418 79 G HA2 -0.239 3.727 3.960 0.009 0.000 0.217 79 G HA3 -0.239 3.727 3.960 0.009 0.000 0.217 79 G C 1.556 176.338 174.900 -0.197 0.000 1.158 79 G CA 1.275 46.314 45.100 -0.101 0.000 0.771 79 G HN 0.318 nan 8.290 nan 0.000 0.545 80 T N 1.400 115.782 114.554 -0.286 0.000 2.746 80 T HA -0.038 4.317 4.350 0.009 0.000 0.267 80 T C 2.440 176.697 174.700 -0.738 0.000 1.039 80 T CA 0.958 62.746 62.100 -0.520 0.000 1.142 80 T CB -0.213 68.308 68.868 -0.579 0.000 0.866 80 T HN 0.145 nan 8.240 nan 0.000 0.444 81 L N 0.714 121.569 121.223 -0.613 0.000 2.083 81 L HA -0.071 4.274 4.340 0.009 0.000 0.209 81 L C 2.812 179.529 176.870 -0.255 0.000 1.083 81 L CA 1.355 55.838 54.840 -0.594 0.000 0.752 81 L CB -0.488 40.931 42.059 -1.066 0.000 0.899 81 L HN 0.198 nan 8.230 nan 0.000 0.433 82 R N 0.344 120.723 120.500 -0.201 0.000 2.096 82 R HA -0.129 4.216 4.340 0.009 0.000 0.235 82 R C 2.189 178.467 176.300 -0.037 0.000 1.127 82 R CA 1.528 57.578 56.100 -0.083 0.000 0.968 82 R CB -0.551 29.700 30.300 -0.082 0.000 0.861 82 R HN 0.317 nan 8.270 nan 0.000 0.440 83 G N -0.083 108.652 108.800 -0.108 0.000 2.404 83 G HA2 -0.243 3.722 3.960 0.009 0.000 0.215 83 G HA3 -0.243 3.722 3.960 0.009 0.000 0.215 83 G C 0.881 175.802 174.900 0.035 0.000 1.174 83 G CA 0.505 45.573 45.100 -0.054 0.000 0.780 83 G HN 0.282 nan 8.290 nan 0.000 0.537 84 Y N 0.015 120.222 120.300 -0.155 0.000 2.165 84 Y HA -0.052 4.503 4.550 0.008 0.000 0.286 84 Y C 2.120 177.812 175.900 -0.346 0.000 1.155 84 Y CA 0.150 58.075 58.100 -0.292 0.000 1.164 84 Y CB -0.858 37.323 38.460 -0.465 0.000 0.978 84 Y HN 0.313 nan 8.280 nan 0.000 0.513 85 Y N -0.113 120.262 120.300 0.126 0.000 2.470 85 Y HA 0.122 4.678 4.550 0.009 0.000 0.284 85 Y C 0.346 176.283 175.900 0.062 0.000 1.188 85 Y CA -0.486 57.675 58.100 0.101 0.000 1.269 85 Y CB -0.992 37.552 38.460 0.140 0.000 1.094 85 Y HN 0.125 nan 8.280 nan 0.000 0.518 86 N N 0.845 119.630 118.700 0.141 0.000 2.714 86 N HA -0.245 4.501 4.740 0.009 0.000 0.252 86 N C -0.723 174.845 175.510 0.096 0.000 1.014 86 N CA 0.535 53.641 53.050 0.094 0.000 0.735 86 N CB -0.975 37.559 38.487 0.077 0.000 0.924 86 N HN 0.504 nan 8.380 nan 0.000 0.540 87 Q N 0.016 119.869 119.800 0.087 0.000 2.230 87 Q HA 0.488 4.834 4.340 0.009 0.000 0.248 87 Q C 0.411 176.446 176.000 0.057 0.000 0.915 87 Q CA -0.683 55.159 55.803 0.065 0.000 0.900 87 Q CB 1.229 29.951 28.738 -0.027 0.000 1.229 87 Q HN 0.433 nan 8.270 nan 0.000 0.439 88 S N 0.005 115.757 115.700 0.085 0.000 2.624 88 S HA 0.040 4.515 4.470 0.009 0.000 0.263 88 S C 0.852 175.504 174.600 0.086 0.000 1.287 88 S CA -0.581 57.664 58.200 0.075 0.000 0.990 88 S CB 1.222 64.466 63.200 0.072 0.000 0.950 88 S HN 0.824 nan 8.310 nan 0.000 0.561 89 E N 0.725 120.963 120.200 0.065 0.000 2.204 89 E HA -0.126 4.229 4.350 0.009 0.000 0.194 89 E C 2.016 178.662 176.600 0.077 0.000 0.989 89 E CA 0.982 57.419 56.400 0.063 0.000 0.824 89 E CB -0.467 29.258 29.700 0.042 0.000 0.756 89 E HN 0.787 nan 8.360 nan 0.000 0.477 90 A N 1.136 124.000 122.820 0.074 0.000 1.841 90 A HA -0.049 4.276 4.320 0.009 0.000 0.216 90 A C 1.573 179.197 177.584 0.067 0.000 1.199 90 A CA 1.601 53.674 52.037 0.061 0.000 0.621 90 A CB -1.175 17.855 19.000 0.050 0.000 0.835 90 A HN 0.327 nan 8.150 nan 0.000 0.445 91 G N -0.974 107.883 108.800 0.096 0.000 2.507 91 G HA2 0.419 4.384 3.960 0.009 0.000 0.271 91 G HA3 0.419 4.384 3.960 0.009 0.000 0.271 91 G C 0.037 174.926 174.900 -0.019 0.000 1.189 91 G CA 0.521 45.625 45.100 0.007 0.000 0.859 91 G HN 0.509 nan 8.290 nan 0.000 0.542 92 S N 0.129 115.735 115.700 -0.156 0.000 2.565 92 S HA 0.428 4.904 4.470 0.009 0.000 0.274 92 S C -0.266 174.110 174.600 -0.374 0.000 1.309 92 S CA -0.625 57.500 58.200 -0.124 0.000 1.043 92 S CB 0.173 63.318 63.200 -0.092 0.000 0.939 92 S HN 0.581 nan 8.310 nan 0.000 0.504 93 H N 1.566 120.635 119.070 -0.002 0.000 2.894 93 H HA 0.466 5.027 4.556 0.009 0.000 0.368 93 H C -0.808 174.511 175.328 -0.015 0.000 1.181 93 H CA -0.665 55.351 56.048 -0.052 0.000 1.146 93 H CB 2.008 31.787 29.762 0.028 0.000 1.839 93 H HN 0.547 nan 8.280 nan 0.000 0.557 94 T N 1.867 116.435 114.554 0.022 0.000 2.881 94 T HA 0.327 4.682 4.350 0.009 0.000 0.291 94 T C -0.233 174.534 174.700 0.112 0.000 0.990 94 T CA -0.622 61.500 62.100 0.037 0.000 0.976 94 T CB 1.485 70.335 68.868 -0.031 0.000 0.970 94 T HN 0.173 nan 8.240 nan 0.000 0.438 95 V N 3.806 123.790 119.914 0.116 0.000 2.483 95 V HA 0.523 4.648 4.120 0.009 0.000 0.295 95 V C -0.215 175.846 176.094 -0.054 0.000 1.035 95 V CA -0.739 61.607 62.300 0.077 0.000 0.896 95 V CB 1.724 33.515 31.823 -0.053 0.000 0.986 95 V HN 0.819 nan 8.190 nan 0.000 0.447 96 Q N 3.146 122.951 119.800 0.008 0.000 2.375 96 Q HA 0.667 5.012 4.340 0.009 0.000 0.271 96 Q C -0.828 175.164 176.000 -0.014 0.000 1.074 96 Q CA -0.746 55.072 55.803 0.025 0.000 0.808 96 Q CB 3.248 32.038 28.738 0.087 0.000 1.327 96 Q HN 0.685 nan 8.270 nan 0.000 0.441 97 R N 2.408 122.956 120.500 0.081 0.000 2.686 97 R HA 0.623 4.969 4.340 0.009 0.000 0.283 97 R C -1.672 174.762 176.300 0.223 0.000 0.978 97 R CA -0.571 55.528 56.100 -0.002 0.000 0.897 97 R CB 1.676 31.890 30.300 -0.143 0.000 1.192 97 R HN 0.592 nan 8.270 nan 0.000 0.457 98 M N 5.060 124.736 119.600 0.126 0.000 2.326 98 M HA 0.348 4.833 4.480 0.009 0.000 0.292 98 M C -2.063 174.352 176.300 0.191 0.000 1.081 98 M CA -0.644 54.677 55.300 0.035 0.000 0.919 98 M CB 1.895 34.500 32.600 0.009 0.000 1.634 98 M HN 0.759 nan 8.290 nan 0.000 0.451 99 Y N 1.611 122.019 120.300 0.181 0.000 2.625 99 Y HA 0.954 5.509 4.550 0.009 0.000 0.338 99 Y C -0.514 175.545 175.900 0.265 0.000 1.123 99 Y CA -0.505 57.776 58.100 0.302 0.000 1.046 99 Y CB 1.190 39.896 38.460 0.410 0.000 1.299 99 Y HN 0.935 nan 8.280 nan 0.000 0.464 100 G N -0.713 108.314 108.800 0.380 0.000 2.341 100 G HA2 0.464 4.429 3.960 0.009 0.000 0.293 100 G HA3 0.464 4.429 3.960 0.009 0.000 0.293 100 G C -1.673 172.920 174.900 -0.512 0.000 1.298 100 G CA -0.472 44.688 45.100 0.100 0.000 0.868 100 G HN 1.662 nan 8.290 nan 0.000 0.540 101 c N -0.843 117.606 118.600 -0.252 0.000 2.898 101 c HA 0.899 5.475 4.570 0.009 0.000 0.304 101 c C -1.158 172.915 174.090 -0.028 0.000 1.237 101 c CA -1.223 54.979 56.329 -0.211 0.000 1.529 101 c CB 1.624 44.157 42.510 0.039 0.000 2.021 101 c HN 0.732 nan 8.230 nan 0.000 0.474 102 D N 0.920 121.308 120.400 -0.021 0.000 2.252 102 D HA 0.702 5.348 4.640 0.009 0.000 0.245 102 D C -0.064 176.214 176.300 -0.038 0.000 1.009 102 D CA -0.100 53.924 54.000 0.040 0.000 0.870 102 D CB 2.093 42.936 40.800 0.073 0.000 1.251 102 D HN 0.909 nan 8.370 nan 0.000 0.460 103 V N -1.528 118.401 119.914 0.025 0.000 3.001 103 V HA 0.969 5.094 4.120 0.009 0.000 0.314 103 V C 0.606 176.747 176.094 0.078 0.000 1.099 103 V CA -0.843 61.489 62.300 0.054 0.000 0.989 103 V CB 1.482 33.372 31.823 0.111 0.000 1.040 103 V HN 0.496 nan 8.190 nan 0.000 0.434 104 G N 0.644 109.507 108.800 0.106 0.000 2.508 104 G HA2 0.385 4.350 3.960 0.009 0.000 0.278 104 G HA3 0.385 4.350 3.960 0.009 0.000 0.278 104 G C 0.856 175.869 174.900 0.188 0.000 1.389 104 G CA 0.185 45.342 45.100 0.096 0.000 1.050 104 G HN 0.970 nan 8.290 nan 0.000 0.522 105 S N 0.464 116.236 115.700 0.120 0.000 2.402 105 S HA -0.152 4.323 4.470 0.009 0.000 0.233 105 S C 1.702 176.380 174.600 0.130 0.000 1.030 105 S CA 1.909 60.188 58.200 0.132 0.000 1.003 105 S CB -0.240 62.985 63.200 0.042 0.000 0.813 105 S HN 0.741 nan 8.310 nan 0.000 0.477 106 D N -1.574 118.884 120.400 0.097 0.000 2.349 106 D HA -0.002 4.643 4.640 0.009 0.000 0.214 106 D C -0.243 176.125 176.300 0.112 0.000 1.063 106 D CA -0.187 53.808 54.000 -0.009 0.000 0.847 106 D CB -0.469 40.334 40.800 0.005 0.000 0.933 106 D HN 0.377 nan 8.370 nan 0.000 0.513 107 W N 1.303 122.633 121.300 0.051 0.000 3.750 107 W HA -0.250 4.415 4.660 0.009 0.000 0.329 107 W C -0.443 176.107 176.519 0.052 0.000 1.247 107 W CA -0.607 56.773 57.345 0.059 0.000 0.698 107 W CB -2.766 26.717 29.460 0.038 0.000 2.324 107 W HN 0.144 nan 8.180 nan 0.000 1.357 108 R N 0.187 120.834 120.500 0.244 0.000 2.486 108 R HA 0.512 4.857 4.340 0.009 0.000 0.286 108 R C 0.243 176.656 176.300 0.188 0.000 0.999 108 R CA -1.286 54.929 56.100 0.191 0.000 0.993 108 R CB 0.735 31.119 30.300 0.139 0.000 1.084 108 R HN -0.139 nan 8.270 nan 0.000 0.487 109 F N 2.249 122.231 119.950 0.052 0.000 2.548 109 F HA -0.164 4.368 4.527 0.009 0.000 0.403 109 F C 0.442 176.266 175.800 0.040 0.000 1.004 109 F CA 0.348 58.367 58.000 0.032 0.000 1.177 109 F CB 0.403 39.408 39.000 0.009 0.000 0.974 109 F HN 0.444 nan 8.300 nan 0.000 0.541 110 L N 5.908 126.768 121.223 -0.604 0.000 2.379 110 L HA 0.362 4.707 4.340 0.009 0.000 0.190 110 L C 0.239 176.610 176.870 -0.832 0.000 1.111 110 L CA 0.933 55.489 54.840 -0.473 0.000 0.820 110 L CB -0.212 41.706 42.059 -0.234 0.000 1.046 110 L HN 0.764 nan 8.230 nan 0.000 0.485 111 R N -1.950 117.983 120.500 -0.946 0.000 2.710 111 R HA 0.664 5.010 4.340 0.009 0.000 0.270 111 R C -0.776 175.308 176.300 -0.361 0.000 1.021 111 R CA -0.568 55.143 56.100 -0.648 0.000 0.889 111 R CB 0.731 30.953 30.300 -0.130 0.000 1.243 111 R HN 0.049 nan 8.270 nan 0.000 0.464 112 G N 0.520 109.346 108.800 0.042 0.000 2.511 112 G HA2 0.728 4.693 3.960 0.009 0.000 0.318 112 G HA3 0.728 4.693 3.960 0.009 0.000 0.318 112 G C -1.606 173.330 174.900 0.061 0.000 1.210 112 G CA -0.943 44.170 45.100 0.021 0.000 0.969 112 G HN 0.601 nan 8.290 nan 0.000 0.484 113 Y N -1.280 119.175 120.300 0.258 0.000 2.581 113 Y HA 0.732 5.288 4.550 0.010 0.000 0.337 113 Y C -0.973 175.161 175.900 0.391 0.000 1.108 113 Y CA -1.530 56.725 58.100 0.258 0.000 1.033 113 Y CB 1.877 40.448 38.460 0.186 0.000 1.318 113 Y HN 0.711 nan 8.280 nan 0.000 0.459 114 H N 2.105 121.454 119.070 0.466 0.000 3.287 114 H HA 0.395 4.956 4.556 0.009 0.000 0.330 114 H C -2.034 173.639 175.328 0.575 0.000 1.064 114 H CA -0.348 56.006 56.048 0.510 0.000 1.544 114 H CB 1.402 31.412 29.762 0.414 0.000 1.918 114 H HN 1.023 nan 8.280 nan 0.000 0.477 115 Q N 3.867 123.853 119.800 0.311 0.000 2.372 115 Q HA 0.381 4.726 4.340 0.009 0.000 0.273 115 Q C -1.455 174.768 176.000 0.372 0.000 1.078 115 Q CA -0.871 55.176 55.803 0.408 0.000 0.806 115 Q CB 3.256 32.181 28.738 0.312 0.000 1.332 115 Q HN 0.470 nan 8.270 nan 0.000 0.435 116 Y N -0.014 120.502 120.300 0.359 0.000 2.485 116 Y HA 0.750 5.305 4.550 0.009 0.000 0.345 116 Y C -0.506 175.599 175.900 0.342 0.000 0.998 116 Y CA -0.776 57.541 58.100 0.361 0.000 1.059 116 Y CB 2.222 40.958 38.460 0.460 0.000 1.234 116 Y HN 0.695 nan 8.280 nan 0.000 0.461 117 A N 2.505 125.569 122.820 0.408 0.000 2.401 117 A HA 0.664 4.989 4.320 0.009 0.000 0.310 117 A C -2.412 175.372 177.584 0.332 0.000 1.075 117 A CA -0.594 51.650 52.037 0.346 0.000 0.746 117 A CB 1.056 20.184 19.000 0.214 0.000 1.277 117 A HN 0.626 nan 8.150 nan 0.000 0.425 118 Y N 1.211 121.595 120.300 0.140 0.000 2.350 118 Y HA 0.419 4.974 4.550 0.009 0.000 0.338 118 Y C -0.234 175.676 175.900 0.016 0.000 0.961 118 Y CA -1.035 57.078 58.100 0.023 0.000 1.100 118 Y CB 1.179 39.595 38.460 -0.073 0.000 1.179 118 Y HN 0.888 nan 8.280 nan 0.000 0.454 119 D N 4.553 124.703 120.400 -0.417 0.000 2.686 119 D HA -0.188 4.457 4.640 0.009 0.000 0.235 119 D C 1.154 177.364 176.300 -0.150 0.000 1.160 119 D CA 1.964 55.752 54.000 -0.354 0.000 0.645 119 D CB -1.105 39.381 40.800 -0.523 0.000 1.039 119 D HN 1.246 nan 8.370 nan 0.000 0.423 120 G N -0.722 108.044 108.800 -0.056 0.000 2.179 120 G HA2 -0.359 3.606 3.960 0.009 0.000 0.260 120 G HA3 -0.359 3.606 3.960 0.009 0.000 0.260 120 G C 0.318 175.236 174.900 0.029 0.000 0.977 120 G CA 0.709 45.803 45.100 -0.010 0.000 0.641 120 G HN 0.593 nan 8.290 nan 0.000 0.533 121 K N 0.485 120.921 120.400 0.061 0.000 2.318 121 K HA 0.468 4.793 4.320 0.009 0.000 0.249 121 K C -0.718 175.987 176.600 0.174 0.000 0.942 121 K CA -0.972 55.372 56.287 0.095 0.000 0.808 121 K CB 1.008 33.556 32.500 0.080 0.000 1.189 121 K HN 0.003 nan 8.250 nan 0.000 0.428 122 D N 2.459 122.960 120.400 0.168 0.000 2.583 122 D HA -0.099 4.546 4.640 0.009 0.000 0.232 122 D C -0.063 176.409 176.300 0.288 0.000 1.128 122 D CA 0.759 54.889 54.000 0.216 0.000 0.859 122 D CB 0.419 41.316 40.800 0.160 0.000 1.169 122 D HN 0.464 nan 8.370 nan 0.000 0.481 123 Y N 2.751 123.178 120.300 0.210 0.000 2.687 123 Y HA 0.388 4.943 4.550 0.008 0.000 0.246 123 Y C 0.180 176.158 175.900 0.131 0.000 1.061 123 Y CA 0.060 58.277 58.100 0.195 0.000 1.400 123 Y CB 0.557 39.167 38.460 0.251 0.000 1.325 123 Y HN 0.422 nan 8.280 nan 0.000 0.498 124 I N 0.831 121.523 120.570 0.203 0.000 2.722 124 I HA 0.674 4.850 4.170 0.009 0.000 0.295 124 I C -1.831 174.555 176.117 0.449 0.000 1.161 124 I CA -1.033 60.335 61.300 0.114 0.000 1.032 124 I CB 2.052 39.903 38.000 -0.248 0.000 1.244 124 I HN 0.221 nan 8.210 nan 0.000 0.421 125 A N 6.428 129.553 122.820 0.507 0.000 2.455 125 A HA 0.614 4.939 4.320 0.009 0.000 0.300 125 A C -1.548 176.390 177.584 0.590 0.000 1.040 125 A CA -0.540 51.838 52.037 0.568 0.000 0.697 125 A CB 1.532 20.746 19.000 0.357 0.000 1.265 125 A HN 0.630 nan 8.150 nan 0.000 0.407 126 L N 2.113 123.633 121.223 0.496 0.000 2.499 126 L HA 0.191 4.536 4.340 0.009 0.000 0.273 126 L C 0.605 177.492 176.870 0.029 0.000 1.195 126 L CA 0.851 55.651 54.840 -0.067 0.000 0.882 126 L CB -0.063 41.938 42.059 -0.096 0.000 1.133 126 L HN 0.709 nan 8.230 nan 0.000 0.483 127 K N 3.532 123.880 120.400 -0.086 0.000 2.120 127 K HA 0.066 4.391 4.320 0.009 0.000 0.245 127 K C 0.894 177.505 176.600 0.018 0.000 1.024 127 K CA -0.507 55.780 56.287 0.000 0.000 0.906 127 K CB 0.548 33.038 32.500 -0.017 0.000 1.051 127 K HN 0.624 nan 8.250 nan 0.000 0.491 128 E N 1.345 121.576 120.200 0.051 0.000 2.209 128 E HA -0.216 4.139 4.350 0.009 0.000 0.196 128 E C 0.921 177.558 176.600 0.062 0.000 0.993 128 E CA 1.570 58.013 56.400 0.071 0.000 0.819 128 E CB 0.112 29.849 29.700 0.063 0.000 0.745 128 E HN 0.548 nan 8.360 nan 0.000 0.477 129 D N -0.198 120.217 120.400 0.025 0.000 2.347 129 D HA -0.151 4.494 4.640 0.009 0.000 0.215 129 D C 1.221 177.520 176.300 -0.001 0.000 0.976 129 D CA 0.265 54.277 54.000 0.020 0.000 0.884 129 D CB -0.403 40.400 40.800 0.005 0.000 0.915 129 D HN 0.298 nan 8.370 nan 0.000 0.526 130 L N -1.483 119.719 121.223 -0.035 0.000 4.232 130 L HA -0.282 4.064 4.340 0.009 0.000 0.415 130 L C 1.145 177.920 176.870 -0.159 0.000 1.168 130 L CA 0.604 55.390 54.840 -0.091 0.000 0.966 130 L CB -1.582 40.467 42.059 -0.016 0.000 2.052 130 L HN 0.195 nan 8.230 nan 0.000 0.887 131 R N -0.903 119.496 120.500 -0.169 0.000 2.469 131 R HA 0.241 4.586 4.340 0.009 0.000 0.250 131 R C 0.657 176.839 176.300 -0.196 0.000 0.909 131 R CA 0.847 56.867 56.100 -0.133 0.000 1.050 131 R CB 1.211 31.482 30.300 -0.048 0.000 1.256 131 R HN 0.491 nan 8.270 nan 0.000 0.550 132 S N -0.957 114.559 115.700 -0.307 0.000 2.651 132 S HA 0.564 5.040 4.470 0.009 0.000 0.279 132 S C -1.431 172.899 174.600 -0.451 0.000 1.148 132 S CA -0.943 57.094 58.200 -0.271 0.000 0.837 132 S CB 1.408 64.577 63.200 -0.051 0.000 1.138 132 S HN 0.190 nan 8.310 nan 0.000 0.478 133 W N 0.382 121.732 121.300 0.083 0.000 2.666 133 W HA 0.575 5.240 4.660 0.008 0.000 0.334 133 W C -0.467 176.078 176.519 0.043 0.000 1.051 133 W CA -0.549 56.848 57.345 0.086 0.000 1.224 133 W CB 2.118 31.619 29.460 0.069 0.000 1.405 133 W HN 0.556 nan 8.180 nan 0.000 0.513 134 T N 2.952 117.680 114.554 0.291 0.000 2.753 134 T HA 0.570 4.925 4.350 0.009 0.000 0.297 134 T C -0.143 174.627 174.700 0.116 0.000 0.981 134 T CA -0.364 61.834 62.100 0.164 0.000 0.956 134 T CB 0.411 69.363 68.868 0.139 0.000 0.936 134 T HN 0.464 nan 8.240 nan 0.000 0.463 135 A N 2.363 125.187 122.820 0.008 0.000 2.276 135 A HA 0.736 5.062 4.320 0.009 0.000 0.316 135 A C 1.242 178.760 177.584 -0.110 0.000 1.229 135 A CA -0.686 51.265 52.037 -0.143 0.000 0.851 135 A CB 0.594 19.438 19.000 -0.259 0.000 1.165 135 A HN 0.910 nan 8.150 nan 0.000 0.513 136 A N 2.199 124.947 122.820 -0.120 0.000 2.072 136 A HA 0.348 4.673 4.320 0.009 0.000 0.216 136 A C 0.644 178.215 177.584 -0.022 0.000 1.156 136 A CA 1.547 53.566 52.037 -0.029 0.000 0.701 136 A CB -0.285 18.737 19.000 0.037 0.000 0.816 136 A HN 0.914 nan 8.150 nan 0.000 0.458 137 D N -4.091 116.265 120.400 -0.074 0.000 2.825 137 D HA 0.311 4.957 4.640 0.009 0.000 0.327 137 D C 0.593 176.822 176.300 -0.117 0.000 1.277 137 D CA -0.648 53.333 54.000 -0.031 0.000 0.950 137 D CB -0.161 40.694 40.800 0.092 0.000 1.438 137 D HN -0.177 nan 8.370 nan 0.000 0.526 138 M N -0.077 119.466 119.600 -0.095 0.000 2.200 138 M HA 0.097 4.582 4.480 0.009 0.000 0.265 138 M C 2.012 178.138 176.300 -0.291 0.000 1.066 138 M CA 1.672 56.875 55.300 -0.162 0.000 1.127 138 M CB -1.399 31.134 32.600 -0.112 0.000 1.379 138 M HN 0.664 nan 8.290 nan 0.000 0.420 139 A N 0.508 123.136 122.820 -0.321 0.000 1.902 139 A HA 0.026 4.351 4.320 0.009 0.000 0.217 139 A C 2.417 179.690 177.584 -0.519 0.000 1.181 139 A CA 2.008 53.737 52.037 -0.514 0.000 0.623 139 A CB -0.848 17.758 19.000 -0.656 0.000 0.818 139 A HN 0.471 nan 8.150 nan 0.000 0.443 140 A N -1.316 121.177 122.820 -0.546 0.000 2.015 140 A HA -0.126 4.200 4.320 0.009 0.000 0.219 140 A C 2.041 179.198 177.584 -0.711 0.000 1.163 140 A CA 1.411 52.875 52.037 -0.955 0.000 0.646 140 A CB -0.393 17.898 19.000 -1.182 0.000 0.806 140 A HN 0.495 nan 8.150 nan 0.000 0.448 141 Q N -0.283 119.179 119.800 -0.563 0.000 2.096 141 Q HA -0.151 4.194 4.340 0.009 0.000 0.204 141 Q C 2.147 177.550 176.000 -0.996 0.000 0.982 141 Q CA 2.112 57.529 55.803 -0.643 0.000 0.850 141 Q CB -0.999 27.492 28.738 -0.412 0.000 0.901 141 Q HN 0.677 nan 8.270 nan 0.000 0.422 142 T N 0.702 114.804 114.554 -0.754 0.000 2.708 142 T HA -0.124 4.232 4.350 0.009 0.000 0.266 142 T C 1.920 176.271 174.700 -0.581 0.000 1.037 142 T CA 1.857 63.579 62.100 -0.630 0.000 1.146 142 T CB -0.376 68.016 68.868 -0.794 0.000 0.865 142 T HN 0.340 nan 8.240 nan 0.000 0.435 143 T N 1.615 115.790 114.554 -0.632 0.000 2.684 143 T HA -0.114 4.241 4.350 0.009 0.000 0.267 143 T C 1.959 176.079 174.700 -0.966 0.000 1.036 143 T CA 1.396 63.036 62.100 -0.767 0.000 1.148 143 T CB -0.228 68.130 68.868 -0.850 0.000 0.863 143 T HN 0.419 nan 8.240 nan 0.000 0.436 144 K N 0.177 120.060 120.400 -0.862 0.000 2.074 144 K HA -0.212 4.113 4.320 0.009 0.000 0.209 144 K C 2.053 178.426 176.600 -0.379 0.000 1.048 144 K CA 1.760 57.651 56.287 -0.660 0.000 0.926 144 K CB -0.206 32.013 32.500 -0.468 0.000 0.713 144 K HN 0.608 nan 8.250 nan 0.000 0.444 145 H N -0.238 118.682 119.070 -0.249 0.000 2.353 145 H HA -0.063 4.499 4.556 0.009 0.000 0.300 145 H C 2.011 177.272 175.328 -0.112 0.000 1.090 145 H CA 1.621 57.581 56.048 -0.147 0.000 1.327 145 H CB 0.131 29.809 29.762 -0.140 0.000 1.383 145 H HN 0.180 nan 8.280 nan 0.000 0.508 146 K N -0.030 120.347 120.400 -0.038 0.000 2.097 146 K HA -0.157 4.168 4.320 0.009 0.000 0.206 146 K C 1.605 178.290 176.600 0.141 0.000 1.049 146 K CA 1.189 57.495 56.287 0.032 0.000 0.933 146 K CB 0.010 32.528 32.500 0.029 0.000 0.717 146 K HN 0.319 nan 8.250 nan 0.000 0.442 147 W N 1.770 122.920 121.300 -0.251 0.000 2.476 147 W HA 0.009 4.674 4.660 0.009 0.000 0.281 147 W C 1.695 178.124 176.519 -0.150 0.000 1.230 147 W CA 0.330 57.500 57.345 -0.293 0.000 1.287 147 W CB -0.529 28.529 29.460 -0.670 0.000 1.108 147 W HN 0.169 nan 8.180 nan 0.000 0.567 148 E N 0.106 120.365 120.200 0.097 0.000 2.047 148 E HA -0.144 4.211 4.350 0.009 0.000 0.191 148 E C 2.338 178.840 176.600 -0.163 0.000 0.987 148 E CA 1.529 57.964 56.400 0.059 0.000 0.799 148 E CB -0.454 29.305 29.700 0.097 0.000 0.752 148 E HN 0.098 nan 8.360 nan 0.000 0.449 149 A N 1.183 123.944 122.820 -0.099 0.000 1.972 149 A HA -0.079 4.246 4.320 0.009 0.000 0.219 149 A C 2.223 179.713 177.584 -0.156 0.000 1.169 149 A CA 1.628 53.587 52.037 -0.129 0.000 0.635 149 A CB -0.362 18.623 19.000 -0.025 0.000 0.810 149 A HN 0.271 nan 8.150 nan 0.000 0.446 150 A N -2.068 120.705 122.820 -0.077 0.000 2.275 150 A HA 0.245 4.571 4.320 0.009 0.000 0.212 150 A C 0.568 178.194 177.584 0.070 0.000 1.201 150 A CA 0.338 52.382 52.037 0.012 0.000 0.843 150 A CB -0.545 18.462 19.000 0.011 0.000 0.873 150 A HN 0.620 nan 8.150 nan 0.000 0.492 151 H N -1.424 117.689 119.070 0.071 0.000 2.692 151 H HA -0.138 4.424 4.556 0.009 0.000 0.316 151 H C 1.124 176.483 175.328 0.051 0.000 1.176 151 H CA 0.554 56.647 56.048 0.075 0.000 1.142 151 H CB -1.997 27.788 29.762 0.038 0.000 1.475 151 H HN 0.298 nan 8.280 nan 0.000 0.423 152 V N 0.004 119.986 119.914 0.112 0.000 2.358 152 V HA -0.252 3.874 4.120 0.009 0.000 0.246 152 V C 2.658 178.828 176.094 0.127 0.000 1.047 152 V CA 2.028 64.332 62.300 0.008 0.000 1.035 152 V CB -0.576 31.121 31.823 -0.211 0.000 0.658 152 V HN 0.719 nan 8.190 nan 0.000 0.452 153 A N 0.077 123.089 122.820 0.321 0.000 1.940 153 A HA -0.272 4.054 4.320 0.009 0.000 0.219 153 A C 2.105 179.698 177.584 0.014 0.000 1.176 153 A CA 2.124 54.224 52.037 0.104 0.000 0.631 153 A CB -0.480 18.496 19.000 -0.040 0.000 0.814 153 A HN 0.581 nan 8.150 nan 0.000 0.446 154 E N 0.036 120.273 120.200 0.062 0.000 2.110 154 E HA -0.175 4.180 4.350 0.009 0.000 0.193 154 E C 2.294 178.893 176.600 -0.002 0.000 0.988 154 E CA 1.483 57.900 56.400 0.028 0.000 0.804 154 E CB -0.185 29.547 29.700 0.053 0.000 0.745 154 E HN 0.752 nan 8.360 nan 0.000 0.458 155 Q N -0.280 119.514 119.800 -0.010 0.000 2.083 155 Q HA -0.088 4.257 4.340 0.009 0.000 0.198 155 Q C 1.932 177.904 176.000 -0.047 0.000 0.969 155 Q CA 0.646 56.425 55.803 -0.041 0.000 0.838 155 Q CB -0.073 28.619 28.738 -0.077 0.000 0.900 155 Q HN 0.219 nan 8.270 nan 0.000 0.436 156 L N 1.164 122.340 121.223 -0.078 0.000 2.046 156 L HA -0.154 4.191 4.340 0.009 0.000 0.208 156 L C 2.475 179.350 176.870 0.009 0.000 1.077 156 L CA 1.684 56.482 54.840 -0.070 0.000 0.747 156 L CB -1.004 40.965 42.059 -0.150 0.000 0.896 156 L HN 0.186 nan 8.230 nan 0.000 0.432 157 R N -0.489 119.993 120.500 -0.030 0.000 2.091 157 R HA -0.177 4.168 4.340 0.009 0.000 0.238 157 R C 2.152 178.411 176.300 -0.068 0.000 1.136 157 R CA 1.587 57.657 56.100 -0.049 0.000 0.959 157 R CB -0.161 30.102 30.300 -0.062 0.000 0.856 157 R HN 0.335 nan 8.270 nan 0.000 0.437 158 A N -0.165 122.633 122.820 -0.035 0.000 1.930 158 A HA -0.199 4.126 4.320 0.009 0.000 0.217 158 A C 1.986 179.566 177.584 -0.006 0.000 1.175 158 A CA 1.268 53.282 52.037 -0.038 0.000 0.627 158 A CB -0.776 18.214 19.000 -0.017 0.000 0.815 158 A HN 0.652 nan 8.150 nan 0.000 0.443 159 Y N 0.469 120.728 120.300 -0.068 0.000 2.163 159 Y HA -0.107 4.448 4.550 0.008 0.000 0.288 159 Y C 1.865 177.761 175.900 -0.007 0.000 1.136 159 Y CA 1.903 59.984 58.100 -0.032 0.000 1.147 159 Y CB -0.311 38.114 38.460 -0.059 0.000 0.987 159 Y HN 0.188 nan 8.280 nan 0.000 0.509 160 L N 0.118 121.270 121.223 -0.119 0.000 2.093 160 L HA -0.145 4.200 4.340 0.009 0.000 0.208 160 L C 2.175 178.919 176.870 -0.210 0.000 1.085 160 L CA 1.644 56.398 54.840 -0.144 0.000 0.755 160 L CB -0.470 41.634 42.059 0.074 0.000 0.904 160 L HN 0.242 nan 8.230 nan 0.000 0.435 161 E N -0.371 119.607 120.200 -0.371 0.000 2.358 161 E HA -0.026 4.330 4.350 0.009 0.000 0.195 161 E C 1.664 178.055 176.600 -0.348 0.000 1.010 161 E CA 0.596 56.600 56.400 -0.661 0.000 0.856 161 E CB 0.140 29.394 29.700 -0.743 0.000 0.795 161 E HN 0.552 nan 8.360 nan 0.000 0.504 162 G N 0.414 109.075 108.800 -0.233 0.000 2.560 162 G HA2 -0.072 3.893 3.960 0.009 0.000 0.212 162 G HA3 -0.072 3.893 3.960 0.009 0.000 0.212 162 G C 1.321 176.154 174.900 -0.111 0.000 2.038 162 G CA 0.397 45.413 45.100 -0.140 0.000 0.728 162 G HN 0.026 nan 8.290 nan 0.000 0.784 163 T N 0.740 115.251 114.554 -0.072 0.000 2.620 163 T HA -0.324 4.031 4.350 0.009 0.000 0.267 163 T C 2.289 177.007 174.700 0.031 0.000 1.044 163 T CA 1.820 63.959 62.100 0.064 0.000 1.161 163 T CB -0.921 68.058 68.868 0.185 0.000 0.862 163 T HN 0.394 nan 8.240 nan 0.000 0.438 164 c N 1.031 119.388 118.600 -0.405 0.000 2.376 164 c HA -0.112 4.463 4.570 0.009 0.000 0.275 164 c C 2.824 176.901 174.090 -0.021 0.000 1.200 164 c CA 1.083 57.259 56.329 -0.256 0.000 1.756 164 c CB -1.293 40.959 42.510 -0.431 0.000 2.050 164 c HN 0.447 nan 8.230 nan 0.000 0.460 165 V N 0.405 120.293 119.914 -0.043 0.000 2.427 165 V HA -0.162 3.963 4.120 0.009 0.000 0.248 165 V C 2.342 178.403 176.094 -0.055 0.000 1.051 165 V CA 2.294 64.593 62.300 -0.002 0.000 1.048 165 V CB -0.773 31.086 31.823 0.061 0.000 0.666 165 V HN 0.603 nan 8.190 nan 0.000 0.456 166 E N -0.974 119.182 120.200 -0.073 0.000 2.058 166 E HA -0.259 4.096 4.350 0.009 0.000 0.194 166 E C 2.016 178.414 176.600 -0.336 0.000 0.997 166 E CA 1.971 58.261 56.400 -0.183 0.000 0.801 166 E CB -0.208 29.377 29.700 -0.191 0.000 0.746 166 E HN 0.719 nan 8.360 nan 0.000 0.450 167 W N 0.316 121.472 121.300 -0.239 0.000 2.453 167 W HA -0.032 4.633 4.660 0.009 0.000 0.289 167 W C 2.074 178.111 176.519 -0.804 0.000 1.215 167 W CA 0.003 57.059 57.345 -0.482 0.000 1.297 167 W CB -0.393 28.895 29.460 -0.287 0.000 1.113 167 W HN 0.111 nan 8.180 nan 0.000 0.551 168 L N 1.209 122.286 121.223 -0.243 0.000 1.989 168 L HA -0.187 4.158 4.340 0.009 0.000 0.211 168 L C 2.329 178.960 176.870 -0.399 0.000 1.071 168 L CA 1.961 56.655 54.840 -0.243 0.000 0.749 168 L CB -0.898 41.093 42.059 -0.114 0.000 0.890 168 L HN -0.059 nan 8.230 nan 0.000 0.431 169 R N -0.904 119.376 120.500 -0.366 0.000 2.105 169 R HA -0.191 4.155 4.340 0.009 0.000 0.239 169 R C 2.443 178.552 176.300 -0.319 0.000 1.135 169 R CA 1.616 57.486 56.100 -0.384 0.000 0.967 169 R CB -0.457 29.780 30.300 -0.104 0.000 0.861 169 R HN 0.425 nan 8.270 nan 0.000 0.442 170 R N 0.135 120.430 120.500 -0.341 0.000 2.081 170 R HA -0.175 4.170 4.340 0.009 0.000 0.235 170 R C 1.771 177.976 176.300 -0.158 0.000 1.131 170 R CA 1.556 57.485 56.100 -0.286 0.000 0.960 170 R CB -0.204 29.822 30.300 -0.457 0.000 0.856 170 R HN 0.176 nan 8.270 nan 0.000 0.436 171 Y N 1.022 121.204 120.300 -0.196 0.000 2.163 171 Y HA -0.138 4.417 4.550 0.009 0.000 0.288 171 Y C 2.226 177.782 175.900 -0.573 0.000 1.136 171 Y CA 0.798 58.713 58.100 -0.309 0.000 1.147 171 Y CB -0.823 37.441 38.460 -0.327 0.000 0.987 171 Y HN 0.035 nan 8.280 nan 0.000 0.509 172 L N -0.235 120.712 121.223 -0.460 0.000 2.079 172 L HA -0.238 4.107 4.340 0.009 0.000 0.210 172 L C 2.313 178.996 176.870 -0.313 0.000 1.081 172 L CA 1.564 56.035 54.840 -0.616 0.000 0.752 172 L CB -0.486 40.876 42.059 -1.161 0.000 0.896 172 L HN 0.242 nan 8.230 nan 0.000 0.433 173 E N -0.206 119.898 120.200 -0.160 0.000 2.046 173 E HA -0.154 4.201 4.350 0.009 0.000 0.190 173 E C 1.936 178.513 176.600 -0.039 0.000 0.982 173 E CA 0.997 57.401 56.400 0.008 0.000 0.800 173 E CB 0.069 29.802 29.700 0.054 0.000 0.756 173 E HN 0.445 nan 8.360 nan 0.000 0.449 174 N N -0.212 118.459 118.700 -0.047 0.000 2.270 174 N HA -0.059 4.686 4.740 0.009 0.000 0.181 174 N C 1.215 176.708 175.510 -0.028 0.000 1.016 174 N CA 1.133 54.195 53.050 0.020 0.000 0.870 174 N CB -0.013 38.555 38.487 0.135 0.000 0.979 174 N HN 0.107 nan 8.380 nan 0.000 0.431 175 G N 1.056 109.676 108.800 -0.300 0.000 3.820 175 G HA2 0.040 4.005 3.960 0.009 0.000 0.293 175 G HA3 0.040 4.005 3.960 0.009 0.000 0.293 175 G C 1.128 175.742 174.900 -0.477 0.000 1.152 175 G CA -0.357 44.389 45.100 -0.589 0.000 0.921 175 G HN 0.295 nan 8.290 nan 0.000 0.544 176 K N 0.380 120.641 120.400 -0.232 0.000 2.074 176 K HA -0.192 4.133 4.320 0.009 0.000 0.209 176 K C 1.723 178.268 176.600 -0.092 0.000 1.048 176 K CA 1.503 57.712 56.287 -0.130 0.000 0.926 176 K CB -0.148 32.340 32.500 -0.021 0.000 0.713 176 K HN 0.390 nan 8.250 nan 0.000 0.444 177 E N 0.817 120.975 120.200 -0.070 0.000 2.058 177 E HA -0.175 4.180 4.350 0.009 0.000 0.194 177 E C 1.580 178.146 176.600 -0.057 0.000 0.997 177 E CA 2.071 58.451 56.400 -0.034 0.000 0.801 177 E CB -0.003 29.695 29.700 -0.005 0.000 0.746 177 E HN 0.432 nan 8.360 nan 0.000 0.450 178 T N 0.699 115.189 114.554 -0.108 0.000 2.809 178 T HA -0.009 4.346 4.350 0.009 0.000 0.260 178 T C 1.853 176.436 174.700 -0.195 0.000 1.039 178 T CA 0.951 62.970 62.100 -0.136 0.000 1.141 178 T CB -0.030 68.809 68.868 -0.049 0.000 0.869 178 T HN 0.126 nan 8.240 nan 0.000 0.437 179 L N 0.240 121.314 121.223 -0.249 0.000 2.202 179 L HA 0.163 4.508 4.340 0.009 0.000 0.205 179 L C 1.350 178.238 176.870 0.030 0.000 1.083 179 L CA 0.806 55.544 54.840 -0.170 0.000 0.790 179 L CB -0.181 41.618 42.059 -0.433 0.000 0.942 179 L HN 0.167 nan 8.230 nan 0.000 0.452 180 Q N 1.669 121.477 119.800 0.013 0.000 3.035 180 Q HA 0.195 4.540 4.340 0.009 0.000 0.354 180 Q C -0.374 175.719 176.000 0.155 0.000 1.247 180 Q CA -0.170 55.728 55.803 0.159 0.000 1.068 180 Q CB 0.328 29.157 28.738 0.152 0.000 1.424 180 Q HN 0.350 nan 8.270 nan 0.000 0.486 181 R N -1.419 119.196 120.500 0.192 0.000 2.836 181 R HA 0.689 5.035 4.340 0.009 0.000 0.269 181 R C -1.200 175.274 176.300 0.290 0.000 1.010 181 R CA -0.618 55.588 56.100 0.177 0.000 0.930 181 R CB 1.754 32.109 30.300 0.093 0.000 1.218 181 R HN -0.117 nan 8.270 nan 0.000 0.473 182 T N 1.201 115.908 114.554 0.256 0.000 2.937 182 T HA 0.281 4.636 4.350 0.009 0.000 0.297 182 T C -1.604 173.273 174.700 0.295 0.000 0.991 182 T CA -0.751 61.542 62.100 0.321 0.000 0.990 182 T CB 1.367 70.379 68.868 0.239 0.000 0.991 182 T HN 0.470 nan 8.240 nan 0.000 0.440 183 D N 2.696 123.319 120.400 0.371 0.000 2.392 183 D HA 0.485 5.131 4.640 0.009 0.000 0.228 183 D C 0.182 176.613 176.300 0.219 0.000 1.074 183 D CA -0.318 53.838 54.000 0.260 0.000 0.838 183 D CB 1.539 42.485 40.800 0.242 0.000 1.067 183 D HN 0.688 nan 8.370 nan 0.000 0.511 184 A N 4.366 127.275 122.820 0.149 0.000 2.498 184 A HA 0.326 4.652 4.320 0.009 0.000 0.239 184 A C -2.011 175.572 177.584 -0.002 0.000 1.068 184 A CA -0.785 51.285 52.037 0.055 0.000 0.766 184 A CB -0.182 18.866 19.000 0.079 0.000 1.003 184 A HN 0.319 nan 8.150 nan 0.000 0.497 185 P HA 0.162 nan 4.420 nan 0.000 0.271 185 P C -0.900 176.434 177.300 0.057 0.000 1.216 185 P CA -0.011 63.098 63.100 0.014 0.000 0.776 185 P CB 0.527 32.114 31.700 -0.188 0.000 0.881 186 K N 1.602 122.077 120.400 0.125 0.000 2.248 186 K HA 0.356 4.681 4.320 0.009 0.000 0.281 186 K C 0.529 177.217 176.600 0.147 0.000 1.054 186 K CA -0.302 56.053 56.287 0.114 0.000 0.903 186 K CB 0.538 33.108 32.500 0.118 0.000 1.077 186 K HN 0.496 nan 8.250 nan 0.000 0.474 187 T N 0.459 115.077 114.554 0.106 0.000 2.888 187 T HA 0.488 4.843 4.350 0.009 0.000 0.284 187 T C -0.499 174.290 174.700 0.150 0.000 1.017 187 T CA -0.880 61.272 62.100 0.088 0.000 1.022 187 T CB 1.331 70.191 68.868 -0.013 0.000 1.013 187 T HN 0.791 nan 8.240 nan 0.000 0.465 188 H N 0.624 119.741 119.070 0.079 0.000 3.003 188 H HA 0.506 5.068 4.556 0.010 0.000 0.327 188 H C -1.910 173.489 175.328 0.117 0.000 1.353 188 H CA -1.335 54.739 56.048 0.042 0.000 1.142 188 H CB 1.249 31.029 29.762 0.030 0.000 1.864 188 H HN 0.653 nan 8.280 nan 0.000 0.529 189 M N 1.947 121.622 119.600 0.125 0.000 2.456 189 M HA 0.370 4.855 4.480 0.009 0.000 0.324 189 M C -0.272 176.338 176.300 0.517 0.000 1.124 189 M CA -0.811 54.609 55.300 0.200 0.000 0.959 189 M CB 2.476 34.969 32.600 -0.177 0.000 1.692 189 M HN 0.791 nan 8.290 nan 0.000 0.444 190 T N -2.326 112.637 114.554 0.682 0.000 2.940 190 T HA 0.501 4.856 4.350 0.009 0.000 0.288 190 T C -0.906 174.145 174.700 0.585 0.000 1.033 190 T CA -0.681 61.790 62.100 0.619 0.000 1.033 190 T CB 1.822 71.029 68.868 0.565 0.000 1.079 190 T HN 0.739 nan 8.240 nan 0.000 0.496 191 H N 1.288 120.416 119.070 0.097 0.000 2.744 191 H HA 0.339 4.902 4.556 0.011 0.000 0.339 191 H C -1.393 173.623 175.328 -0.519 0.000 1.004 191 H CA -0.515 55.402 56.048 -0.219 0.000 1.257 191 H CB 1.112 30.612 29.762 -0.437 0.000 1.552 191 H HN 0.763 nan 8.280 nan 0.000 0.522 192 H N 2.704 121.580 119.070 -0.322 0.000 2.782 192 H HA 0.291 4.851 4.556 0.007 0.000 0.347 192 H C -0.346 174.781 175.328 -0.336 0.000 1.038 192 H CA -0.478 55.443 56.048 -0.213 0.000 1.255 192 H CB 1.972 31.672 29.762 -0.102 0.000 1.623 192 H HN 0.760 nan 8.280 nan 0.000 0.525 193 A N 2.258 124.992 122.820 -0.144 0.000 2.540 193 A HA 0.157 4.482 4.320 0.009 0.000 0.239 193 A C 1.429 178.938 177.584 -0.125 0.000 1.061 193 A CA 0.297 52.243 52.037 -0.152 0.000 0.758 193 A CB 0.021 18.977 19.000 -0.074 0.000 0.991 193 A HN 0.603 nan 8.150 nan 0.000 0.502 194 V N 0.335 120.146 119.914 -0.171 0.000 3.431 194 V HA 0.294 4.419 4.120 0.009 0.000 0.253 194 V C 0.688 176.677 176.094 -0.174 0.000 1.184 194 V CA 1.242 63.452 62.300 -0.150 0.000 1.104 194 V CB -1.332 30.402 31.823 -0.148 0.000 0.799 194 V HN 1.256 nan 8.190 nan 0.000 0.462 195 S N 0.456 116.010 115.700 -0.244 0.000 2.757 195 S HA 0.307 4.782 4.470 0.009 0.000 0.285 195 S C 0.143 174.590 174.600 -0.255 0.000 1.196 195 S CA 0.140 58.168 58.200 -0.287 0.000 0.856 195 S CB 1.043 63.920 63.200 -0.539 0.000 1.212 195 S HN 0.375 nan 8.310 nan 0.000 0.516 196 D N 0.342 120.629 120.400 -0.189 0.000 2.363 196 D HA -0.098 4.547 4.640 0.009 0.000 0.220 196 D C 1.049 177.344 176.300 -0.008 0.000 0.994 196 D CA 0.968 54.935 54.000 -0.055 0.000 0.890 196 D CB -0.568 40.254 40.800 0.036 0.000 0.906 196 D HN 0.830 nan 8.370 nan 0.000 0.530 197 H N -1.328 117.720 119.070 -0.037 0.000 2.986 197 H HA 0.441 4.999 4.556 0.003 0.000 0.267 197 H C -0.171 175.122 175.328 -0.059 0.000 1.072 197 H CA -0.342 55.682 56.048 -0.039 0.000 1.202 197 H CB 0.769 30.513 29.762 -0.031 0.000 1.535 197 H HN 0.059 nan 8.280 nan 0.000 0.522 198 E N 0.785 120.842 120.200 -0.238 0.000 2.367 198 E HA 0.724 5.080 4.350 0.009 0.000 0.273 198 E C -1.326 175.129 176.600 -0.242 0.000 0.903 198 E CA -1.102 55.181 56.400 -0.195 0.000 0.764 198 E CB 2.988 32.581 29.700 -0.178 0.000 1.252 198 E HN 0.345 nan 8.360 nan 0.000 0.446 199 A N 1.361 124.006 122.820 -0.292 0.000 2.393 199 A HA 0.573 4.899 4.320 0.009 0.000 0.306 199 A C -0.640 176.683 177.584 -0.434 0.000 1.050 199 A CA -0.683 51.095 52.037 -0.432 0.000 0.724 199 A CB 1.594 20.182 19.000 -0.686 0.000 1.248 199 A HN 0.450 nan 8.150 nan 0.000 0.424 200 T N 3.079 117.408 114.554 -0.376 0.000 2.794 200 T HA 0.476 4.831 4.350 0.009 0.000 0.296 200 T C -0.133 174.381 174.700 -0.309 0.000 0.949 200 T CA 0.218 62.138 62.100 -0.301 0.000 1.101 200 T CB -0.141 68.619 68.868 -0.179 0.000 0.905 200 T HN 0.408 nan 8.240 nan 0.000 0.516 201 L N 4.077 125.114 121.223 -0.310 0.000 2.287 201 L HA 0.607 4.952 4.340 0.009 0.000 0.287 201 L C 0.353 177.308 176.870 0.143 0.000 1.022 201 L CA -0.808 53.992 54.840 -0.066 0.000 0.814 201 L CB 1.287 43.165 42.059 -0.301 0.000 1.217 201 L HN 0.457 nan 8.230 nan 0.000 0.420 202 R N 2.705 123.439 120.500 0.390 0.000 2.480 202 R HA 0.470 4.815 4.340 0.009 0.000 0.306 202 R C -1.374 175.159 176.300 0.389 0.000 0.958 202 R CA -0.419 55.852 56.100 0.286 0.000 0.861 202 R CB 1.843 32.081 30.300 -0.103 0.000 1.171 202 R HN 0.746 nan 8.270 nan 0.000 0.445 203 c N 6.145 124.950 118.600 0.342 0.000 2.307 203 c HA 0.572 5.148 4.570 0.009 0.000 0.340 203 c C -1.001 173.046 174.090 -0.073 0.000 1.275 203 c CA -0.541 55.827 56.329 0.064 0.000 1.811 203 c CB -0.410 41.930 42.510 -0.283 0.000 2.372 203 c HN 0.906 nan 8.230 nan 0.000 0.531 204 W N 4.090 125.299 121.300 -0.151 0.000 2.606 204 W HA 0.639 5.307 4.660 0.014 0.000 0.332 204 W C -0.163 176.295 176.519 -0.101 0.000 1.052 204 W CA -0.382 56.875 57.345 -0.146 0.000 1.223 204 W CB 1.745 30.859 29.460 -0.577 0.000 1.383 204 W HN 0.921 nan 8.180 nan 0.000 0.524 205 A N 4.383 127.407 122.820 0.340 0.000 2.353 205 A HA 0.872 5.198 4.320 0.009 0.000 0.299 205 A C -1.522 176.390 177.584 0.548 0.000 1.089 205 A CA -0.560 51.648 52.037 0.285 0.000 0.736 205 A CB 0.696 19.723 19.000 0.044 0.000 1.195 205 A HN 0.667 nan 8.150 nan 0.000 0.447 206 L N 1.059 122.557 121.223 0.459 0.000 2.354 206 L HA 0.605 4.950 4.340 0.009 0.000 0.264 206 L C 0.580 177.634 176.870 0.306 0.000 1.008 206 L CA -0.816 54.251 54.840 0.379 0.000 0.819 206 L CB 2.111 44.328 42.059 0.264 0.000 1.339 206 L HN 0.874 nan 8.230 nan 0.000 0.420 207 S N 0.720 116.500 115.700 0.133 0.000 3.698 207 S HA -0.196 4.279 4.470 0.009 0.000 0.338 207 S C -0.357 174.324 174.600 0.135 0.000 1.089 207 S CA 0.887 59.130 58.200 0.073 0.000 0.991 207 S CB -1.889 61.359 63.200 0.080 0.000 0.909 207 S HN 0.567 nan 8.310 nan 0.000 0.485 208 F N -0.925 119.090 119.950 0.108 0.000 2.483 208 F HA 0.885 5.416 4.527 0.008 0.000 0.329 208 F C -0.431 175.571 175.800 0.336 0.000 1.064 208 F CA -1.482 56.556 58.000 0.063 0.000 0.986 208 F CB 0.811 39.650 39.000 -0.270 0.000 1.218 208 F HN 0.081 nan 8.300 nan 0.000 0.484 209 Y N 2.540 123.117 120.300 0.463 0.000 2.436 209 Y HA 0.449 5.005 4.550 0.009 0.000 0.327 209 Y C -2.929 173.298 175.900 0.545 0.000 1.138 209 Y CA -2.230 56.171 58.100 0.503 0.000 1.042 209 Y CB 2.317 40.974 38.460 0.329 0.000 1.302 209 Y HN 0.523 nan 8.280 nan 0.000 0.439 210 P HA 0.212 nan 4.420 nan 0.000 0.277 210 P C -0.182 177.068 177.300 -0.082 0.000 1.276 210 P CA 0.363 63.048 63.100 -0.691 0.000 0.788 210 P CB 1.039 32.410 31.700 -0.548 0.000 1.114 211 A N -0.897 121.672 122.820 -0.417 0.000 2.066 211 A HA -0.081 4.244 4.320 0.009 0.000 0.218 211 A C 1.123 178.709 177.584 0.003 0.000 1.157 211 A CA 0.879 52.645 52.037 -0.451 0.000 0.670 211 A CB -1.061 17.202 19.000 -1.229 0.000 0.804 211 A HN 0.589 nan 8.150 nan 0.000 0.453 212 E N 0.072 120.212 120.200 -0.099 0.000 2.480 212 E HA 0.372 4.728 4.350 0.009 0.000 0.258 212 E C -0.570 176.003 176.600 -0.045 0.000 0.984 212 E CA 0.479 56.821 56.400 -0.096 0.000 0.930 212 E CB -0.040 29.565 29.700 -0.159 0.000 0.936 212 E HN 0.412 nan 8.360 nan 0.000 0.466 213 I N 3.043 123.577 120.570 -0.059 0.000 2.908 213 I HA 0.340 4.516 4.170 0.009 0.000 0.300 213 I C -1.350 174.701 176.117 -0.109 0.000 1.385 213 I CA -0.400 60.833 61.300 -0.112 0.000 1.004 213 I CB 2.280 40.084 38.000 -0.328 0.000 1.309 213 I HN 0.489 nan 8.210 nan 0.000 0.449 214 T N 6.556 121.044 114.554 -0.110 0.000 2.812 214 T HA 0.631 4.986 4.350 0.009 0.000 0.282 214 T C -1.024 173.616 174.700 -0.101 0.000 0.990 214 T CA -0.435 61.611 62.100 -0.090 0.000 0.960 214 T CB 1.509 70.336 68.868 -0.069 0.000 0.948 214 T HN 0.195 nan 8.240 nan 0.000 0.438 215 L N 3.880 125.046 121.223 -0.095 0.000 2.349 215 L HA 0.714 5.059 4.340 0.009 0.000 0.278 215 L C 0.295 177.117 176.870 -0.080 0.000 0.996 215 L CA -0.167 54.605 54.840 -0.113 0.000 0.825 215 L CB 1.746 43.737 42.059 -0.115 0.000 1.243 215 L HN 0.956 nan 8.230 nan 0.000 0.412 216 T N -1.284 113.215 114.554 -0.091 0.000 2.903 216 T HA 0.598 4.953 4.350 0.009 0.000 0.299 216 T C -1.130 173.549 174.700 -0.035 0.000 1.093 216 T CA -0.747 61.346 62.100 -0.012 0.000 1.002 216 T CB 1.049 69.925 68.868 0.014 0.000 1.127 216 T HN 0.323 nan 8.240 nan 0.000 0.488 217 W N 1.104 122.500 121.300 0.160 0.000 2.478 217 W HA 0.576 5.246 4.660 0.017 0.000 0.318 217 W C 0.216 176.854 176.519 0.198 0.000 1.062 217 W CA -0.569 56.914 57.345 0.230 0.000 1.210 217 W CB 1.761 31.362 29.460 0.235 0.000 1.325 217 W HN 0.628 nan 8.180 nan 0.000 0.496 218 Q N 2.601 122.708 119.800 0.511 0.000 2.342 218 Q HA 0.472 4.817 4.340 0.009 0.000 0.267 218 Q C -0.587 175.543 176.000 0.217 0.000 1.038 218 Q CA -1.207 54.766 55.803 0.283 0.000 0.832 218 Q CB 2.678 31.515 28.738 0.164 0.000 1.323 218 Q HN 0.353 nan 8.270 nan 0.000 0.448 219 R N 2.042 122.533 120.500 -0.015 0.000 2.310 219 R HA 0.131 4.476 4.340 0.009 0.000 0.324 219 R C -0.975 175.235 176.300 -0.151 0.000 0.955 219 R CA -0.208 55.697 56.100 -0.325 0.000 0.830 219 R CB 0.592 30.581 30.300 -0.519 0.000 1.154 219 R HN 0.634 nan 8.270 nan 0.000 0.458 220 D N 3.761 124.096 120.400 -0.110 0.000 2.701 220 D HA -0.201 4.444 4.640 0.009 0.000 0.235 220 D C 0.794 177.090 176.300 -0.007 0.000 1.155 220 D CA 1.943 55.922 54.000 -0.034 0.000 0.649 220 D CB -1.029 39.745 40.800 -0.042 0.000 1.050 220 D HN 1.067 nan 8.370 nan 0.000 0.425 221 G N -0.635 108.176 108.800 0.019 0.000 2.179 221 G HA2 -0.354 3.612 3.960 0.009 0.000 0.260 221 G HA3 -0.354 3.612 3.960 0.009 0.000 0.260 221 G C 0.060 174.947 174.900 -0.021 0.000 0.977 221 G CA 0.480 45.584 45.100 0.006 0.000 0.641 221 G HN 0.503 nan 8.290 nan 0.000 0.533 222 E N 1.371 121.563 120.200 -0.014 0.000 2.175 222 E HA 0.365 4.720 4.350 0.009 0.000 0.278 222 E C -0.627 175.981 176.600 0.014 0.000 0.969 222 E CA -0.849 55.545 56.400 -0.010 0.000 0.796 222 E CB 0.911 30.604 29.700 -0.012 0.000 1.104 222 E HN 0.247 nan 8.360 nan 0.000 0.395 223 D N 2.692 123.098 120.400 0.010 0.000 2.443 223 D HA -0.030 4.615 4.640 0.009 0.000 0.239 223 D C 0.252 176.599 176.300 0.078 0.000 1.136 223 D CA 0.460 54.485 54.000 0.042 0.000 0.879 223 D CB 0.832 41.642 40.800 0.017 0.000 1.195 223 D HN 0.299 nan 8.370 nan 0.000 0.443 224 Q N 1.026 120.910 119.800 0.141 0.000 2.241 224 Q HA 0.026 4.371 4.340 0.009 0.000 0.296 224 Q C 1.376 177.462 176.000 0.144 0.000 0.889 224 Q CA -0.083 55.816 55.803 0.161 0.000 1.089 224 Q CB 0.519 29.413 28.738 0.260 0.000 1.195 224 Q HN 0.583 nan 8.270 nan 0.000 0.451 225 T N -1.035 113.580 114.554 0.102 0.000 2.788 225 T HA -0.183 4.172 4.350 0.009 0.000 0.268 225 T C 1.437 176.179 174.700 0.070 0.000 1.044 225 T CA 1.493 63.645 62.100 0.086 0.000 1.139 225 T CB 0.287 69.187 68.868 0.053 0.000 0.867 225 T HN 0.317 nan 8.240 nan 0.000 0.454 226 Q N -0.001 119.834 119.800 0.057 0.000 2.435 226 Q HA 0.035 4.380 4.340 0.009 0.000 0.207 226 Q C 1.299 177.327 176.000 0.047 0.000 0.956 226 Q CA 0.966 56.795 55.803 0.043 0.000 0.917 226 Q CB 0.260 29.018 28.738 0.033 0.000 0.997 226 Q HN 0.596 nan 8.270 nan 0.000 0.497 227 D N -0.342 120.096 120.400 0.063 0.000 2.369 227 D HA 0.046 4.691 4.640 0.009 0.000 0.211 227 D C -0.253 176.078 176.300 0.052 0.000 1.077 227 D CA 0.311 54.341 54.000 0.050 0.000 0.842 227 D CB 0.735 41.567 40.800 0.054 0.000 0.947 227 D HN 0.019 nan 8.370 nan 0.000 0.509 228 T N 1.054 115.663 114.554 0.092 0.000 2.806 228 T HA 0.149 4.504 4.350 0.009 0.000 0.290 228 T C 0.096 174.860 174.700 0.107 0.000 0.966 228 T CA -0.361 61.822 62.100 0.138 0.000 1.060 228 T CB 2.214 71.220 68.868 0.230 0.000 0.927 228 T HN -0.042 nan 8.240 nan 0.000 0.485 229 E N 3.065 123.345 120.200 0.133 0.000 2.115 229 E HA 0.354 4.709 4.350 0.009 0.000 0.282 229 E C -1.264 175.363 176.600 0.045 0.000 0.987 229 E CA -0.720 55.740 56.400 0.101 0.000 0.797 229 E CB 0.496 30.302 29.700 0.177 0.000 1.086 229 E HN 0.279 nan 8.360 nan 0.000 0.397 230 L N 7.008 128.184 121.223 -0.078 0.000 2.316 230 L HA 0.268 4.613 4.340 0.009 0.000 0.280 230 L C -0.645 176.019 176.870 -0.343 0.000 1.006 230 L CA -0.812 53.928 54.840 -0.165 0.000 0.836 230 L CB 1.312 43.328 42.059 -0.071 0.000 1.221 230 L HN 0.412 nan 8.230 nan 0.000 0.418 231 V N 1.618 121.134 119.914 -0.664 0.000 3.003 231 V HA 0.479 4.604 4.120 0.009 0.000 0.305 231 V C 0.394 176.277 176.094 -0.352 0.000 1.078 231 V CA -0.837 61.090 62.300 -0.621 0.000 1.083 231 V CB 0.928 32.160 31.823 -0.985 0.000 1.039 231 V HN 0.842 nan 8.190 nan 0.000 0.481 232 E N 2.109 122.166 120.200 -0.239 0.000 2.465 232 E HA 0.121 4.476 4.350 0.009 0.000 0.260 232 E C 0.173 176.714 176.600 -0.098 0.000 0.980 232 E CA 0.328 56.646 56.400 -0.137 0.000 0.927 232 E CB 0.145 29.785 29.700 -0.099 0.000 0.934 232 E HN 0.922 nan 8.360 nan 0.000 0.459 233 T N 6.190 120.720 114.554 -0.039 0.000 2.908 233 T HA 0.109 4.464 4.350 0.009 0.000 0.301 233 T C 0.047 174.803 174.700 0.093 0.000 1.019 233 T CA 0.220 62.356 62.100 0.060 0.000 1.152 233 T CB -0.029 68.879 68.868 0.068 0.000 0.966 233 T HN 0.488 nan 8.240 nan 0.000 0.540 234 R N 3.075 123.676 120.500 0.168 0.000 2.750 234 R HA 0.587 4.932 4.340 0.009 0.000 0.281 234 R C -3.283 173.147 176.300 0.218 0.000 0.972 234 R CA -2.527 53.672 56.100 0.164 0.000 0.912 234 R CB 1.435 31.790 30.300 0.092 0.000 1.187 234 R HN 0.264 nan 8.270 nan 0.000 0.464 235 P HA 0.099 nan 4.420 nan 0.000 0.280 235 P C 0.034 177.249 177.300 -0.141 0.000 1.244 235 P CA -0.180 62.826 63.100 -0.158 0.000 0.784 235 P CB 1.657 33.298 31.700 -0.098 0.000 0.913 236 A N 3.305 125.984 122.820 -0.236 0.000 2.014 236 A HA 0.214 4.539 4.320 0.009 0.000 0.218 236 A C 1.706 179.223 177.584 -0.112 0.000 1.163 236 A CA 1.607 53.568 52.037 -0.127 0.000 0.652 236 A CB -1.315 17.607 19.000 -0.129 0.000 0.808 236 A HN 0.701 nan 8.150 nan 0.000 0.449 237 G N -0.284 108.421 108.800 -0.158 0.000 2.195 237 G HA2 -0.258 3.707 3.960 0.009 0.000 0.224 237 G HA3 -0.258 3.707 3.960 0.009 0.000 0.224 237 G C 0.346 175.182 174.900 -0.106 0.000 0.990 237 G CA 0.826 45.860 45.100 -0.109 0.000 0.639 237 G HN 0.822 nan 8.290 nan 0.000 0.514 238 D N -0.180 120.144 120.400 -0.127 0.000 2.402 238 D HA 0.443 5.088 4.640 0.009 0.000 0.216 238 D C 1.686 177.917 176.300 -0.115 0.000 1.128 238 D CA 0.551 54.492 54.000 -0.098 0.000 0.833 238 D CB -0.232 40.523 40.800 -0.074 0.000 0.971 238 D HN 1.576 nan 8.370 nan 0.000 0.503 239 G N -0.031 108.667 108.800 -0.171 0.000 2.176 239 G HA2 -0.233 3.732 3.960 0.009 0.000 0.232 239 G HA3 -0.233 3.732 3.960 0.009 0.000 0.232 239 G C 0.456 175.237 174.900 -0.199 0.000 0.986 239 G CA 0.390 45.391 45.100 -0.165 0.000 0.643 239 G HN 0.814 nan 8.290 nan 0.000 0.522 240 T N -1.713 112.666 114.554 -0.290 0.000 2.938 240 T HA 0.835 5.190 4.350 0.009 0.000 0.285 240 T C -0.245 174.029 174.700 -0.710 0.000 1.028 240 T CA -0.897 61.038 62.100 -0.274 0.000 1.005 240 T CB 2.355 71.159 68.868 -0.108 0.000 1.157 240 T HN 0.393 nan 8.240 nan 0.000 0.550 241 F N -0.274 119.409 119.950 -0.446 0.000 2.618 241 F HA 0.657 5.189 4.527 0.008 0.000 0.332 241 F C 0.341 175.589 175.800 -0.920 0.000 1.061 241 F CA -0.964 56.624 58.000 -0.686 0.000 0.974 241 F CB 2.353 40.900 39.000 -0.755 0.000 1.310 241 F HN 0.558 nan 8.300 nan 0.000 0.491 242 Q N 1.071 120.756 119.800 -0.191 0.000 2.379 242 Q HA 0.581 4.926 4.340 0.009 0.000 0.278 242 Q C -1.485 174.736 176.000 0.369 0.000 1.068 242 Q CA -1.266 54.657 55.803 0.199 0.000 0.816 242 Q CB 3.820 32.721 28.738 0.272 0.000 1.387 242 Q HN 0.521 nan 8.270 nan 0.000 0.413 243 K N 1.596 122.273 120.400 0.462 0.000 2.568 243 K HA 0.505 4.830 4.320 0.009 0.000 0.273 243 K C -1.929 174.714 176.600 0.072 0.000 0.951 243 K CA -0.602 55.796 56.287 0.185 0.000 0.854 243 K CB 1.978 34.604 32.500 0.210 0.000 1.424 243 K HN 0.739 nan 8.250 nan 0.000 0.427 244 W N 0.938 122.091 121.300 -0.245 0.000 3.031 244 W HA 0.825 5.485 4.660 0.001 0.000 0.337 244 W C -1.866 174.514 176.519 -0.231 0.000 1.187 244 W CA -1.115 55.956 57.345 -0.458 0.000 1.166 244 W CB 1.377 30.140 29.460 -1.161 0.000 1.437 244 W HN 0.667 nan 8.180 nan 0.000 0.551 245 A N 1.408 124.412 122.820 0.306 0.000 2.374 245 A HA 0.859 5.184 4.320 0.009 0.000 0.305 245 A C -1.347 176.664 177.584 0.711 0.000 1.053 245 A CA -0.561 51.722 52.037 0.411 0.000 0.726 245 A CB 1.286 20.433 19.000 0.245 0.000 1.229 245 A HN 1.244 nan 8.150 nan 0.000 0.431 246 A N 1.297 124.485 122.820 0.614 0.000 2.401 246 A HA 0.858 5.183 4.320 0.009 0.000 0.310 246 A C -0.396 177.188 177.584 0.000 0.000 1.075 246 A CA -0.231 51.990 52.037 0.307 0.000 0.746 246 A CB 1.429 20.533 19.000 0.173 0.000 1.277 246 A HN 2.166 nan 8.150 nan 0.000 0.425 247 V N -0.687 118.988 119.914 -0.398 0.000 2.962 247 V HA 0.841 4.966 4.120 0.009 0.000 0.313 247 V C -0.628 175.211 176.094 -0.424 0.000 1.099 247 V CA -0.850 61.187 62.300 -0.440 0.000 0.971 247 V CB 1.443 32.851 31.823 -0.692 0.000 1.028 247 V HN 0.666 nan 8.190 nan 0.000 0.430 248 V N 4.059 123.792 119.914 -0.302 0.000 2.370 248 V HA 0.668 4.793 4.120 0.009 0.000 0.283 248 V C 0.208 176.113 176.094 -0.314 0.000 1.023 248 V CA -0.083 62.045 62.300 -0.285 0.000 0.857 248 V CB 1.326 33.047 31.823 -0.170 0.000 0.985 248 V HN 1.092 nan 8.190 nan 0.000 0.443 249 V N 3.848 123.524 119.914 -0.397 0.000 2.960 249 V HA 0.783 4.908 4.120 0.009 0.000 0.315 249 V C -2.847 173.132 176.094 -0.192 0.000 1.087 249 V CA -3.050 59.030 62.300 -0.366 0.000 0.982 249 V CB 2.121 33.498 31.823 -0.743 0.000 1.039 249 V HN 0.643 nan 8.190 nan 0.000 0.437 250 P HA 0.249 nan 4.420 nan 0.000 0.271 250 P C -0.172 177.107 177.300 -0.035 0.000 1.226 250 P CA 0.262 63.350 63.100 -0.020 0.000 0.765 250 P CB 0.528 32.248 31.700 0.033 0.000 0.835 251 S N 2.825 118.503 115.700 -0.037 0.000 2.673 251 S HA 0.237 4.713 4.470 0.009 0.000 0.308 251 S C 1.614 176.214 174.600 0.001 0.000 1.246 251 S CA 1.304 59.489 58.200 -0.024 0.000 1.077 251 S CB -0.763 62.431 63.200 -0.010 0.000 0.814 251 S HN 0.909 nan 8.310 nan 0.000 0.503 252 G N 3.093 111.891 108.800 -0.003 0.000 2.259 252 G HA2 -0.214 3.751 3.960 0.009 0.000 0.217 252 G HA3 -0.214 3.751 3.960 0.009 0.000 0.217 252 G C 0.477 175.399 174.900 0.036 0.000 1.001 252 G CA 0.052 45.159 45.100 0.011 0.000 0.627 252 G HN 0.619 nan 8.290 nan 0.000 0.501 253 Q N 0.133 119.968 119.800 0.058 0.000 2.280 253 Q HA 0.277 4.622 4.340 0.009 0.000 0.201 253 Q C 1.794 177.925 176.000 0.218 0.000 0.890 253 Q CA 0.349 56.236 55.803 0.140 0.000 0.947 253 Q CB 0.227 29.093 28.738 0.214 0.000 1.081 253 Q HN 0.614 nan 8.270 nan 0.000 0.502 254 E N 0.933 121.180 120.200 0.078 0.000 2.097 254 E HA -0.249 4.106 4.350 0.009 0.000 0.196 254 E C 1.490 178.268 176.600 0.297 0.000 1.000 254 E CA 1.331 57.737 56.400 0.010 0.000 0.804 254 E CB 0.056 29.557 29.700 -0.331 0.000 0.740 254 E HN 0.283 nan 8.360 nan 0.000 0.454 255 Q N -0.113 119.834 119.800 0.245 0.000 2.364 255 Q HA -0.014 4.331 4.340 0.009 0.000 0.207 255 Q C 1.649 177.797 176.000 0.247 0.000 0.970 255 Q CA 0.797 56.764 55.803 0.274 0.000 0.888 255 Q CB 0.049 28.891 28.738 0.173 0.000 0.951 255 Q HN 0.197 nan 8.270 nan 0.000 0.469 256 R N -0.963 119.666 120.500 0.216 0.000 2.189 256 R HA -0.013 4.332 4.340 0.009 0.000 0.218 256 R C -0.162 176.169 176.300 0.052 0.000 1.074 256 R CA 0.504 56.641 56.100 0.062 0.000 0.991 256 R CB 0.159 30.395 30.300 -0.107 0.000 0.883 256 R HN 0.228 nan 8.270 nan 0.000 0.457 257 Y N 0.796 121.283 120.300 0.313 0.000 2.328 257 Y HA 0.177 4.728 4.550 0.001 0.000 0.337 257 Y C 0.512 176.774 175.900 0.604 0.000 1.008 257 Y CA -0.524 57.850 58.100 0.456 0.000 1.129 257 Y CB 1.733 40.429 38.460 0.393 0.000 1.185 257 Y HN -0.092 nan 8.280 nan 0.000 0.476 258 T N -0.222 114.719 114.554 0.645 0.000 2.893 258 T HA 0.535 4.890 4.350 0.009 0.000 0.291 258 T C -0.921 173.766 174.700 -0.021 0.000 1.028 258 T CA -0.887 61.368 62.100 0.259 0.000 0.995 258 T CB 1.325 70.247 68.868 0.091 0.000 1.051 258 T HN 0.740 nan 8.240 nan 0.000 0.470 259 c N 3.276 121.524 118.600 -0.587 0.000 2.411 259 c HA 0.695 5.270 4.570 0.009 0.000 0.330 259 c C -0.761 172.905 174.090 -0.707 0.000 1.224 259 c CA -0.356 55.446 56.329 -0.879 0.000 1.770 259 c CB -0.117 41.671 42.510 -1.203 0.000 2.297 259 c HN 1.030 nan 8.230 nan 0.000 0.507 260 H N 3.873 122.740 119.070 -0.339 0.000 2.658 260 H HA 0.518 5.079 4.556 0.008 0.000 0.337 260 H C -1.066 174.150 175.328 -0.187 0.000 1.009 260 H CA -0.259 55.671 56.048 -0.197 0.000 1.231 260 H CB 1.905 31.591 29.762 -0.127 0.000 1.508 260 H HN 0.537 nan 8.280 nan 0.000 0.517 261 V N 4.265 124.128 119.914 -0.086 0.000 2.444 261 V HA 0.242 4.367 4.120 0.009 0.000 0.294 261 V C -0.364 175.692 176.094 -0.063 0.000 1.022 261 V CA -0.790 61.447 62.300 -0.105 0.000 0.850 261 V CB 1.895 33.634 31.823 -0.139 0.000 0.992 261 V HN 0.709 nan 8.190 nan 0.000 0.426 262 Q N 3.999 123.762 119.800 -0.062 0.000 2.333 262 Q HA 0.660 5.005 4.340 0.009 0.000 0.267 262 Q C -0.938 175.050 176.000 -0.021 0.000 1.012 262 Q CA -0.576 55.204 55.803 -0.039 0.000 0.824 262 Q CB 2.615 31.326 28.738 -0.045 0.000 1.290 262 Q HN 0.820 nan 8.270 nan 0.000 0.449 263 H N 1.070 120.072 119.070 -0.115 0.000 3.079 263 H HA 0.029 4.590 4.556 0.008 0.000 0.356 263 H C -0.163 175.130 175.328 -0.058 0.000 1.221 263 H CA -0.213 55.764 56.048 -0.118 0.000 1.185 263 H CB 1.928 31.590 29.762 -0.167 0.000 1.882 263 H HN 0.953 nan 8.280 nan 0.000 0.543 264 E N 2.019 121.956 120.200 -0.438 0.000 2.268 264 E HA -0.053 4.303 4.350 0.009 0.000 0.195 264 E C 1.210 177.814 176.600 0.008 0.000 0.995 264 E CA 1.178 57.463 56.400 -0.191 0.000 0.836 264 E CB -0.136 29.425 29.700 -0.231 0.000 0.763 264 E HN 0.686 nan 8.360 nan 0.000 0.491 265 G N 1.339 110.284 108.800 0.241 0.000 2.534 265 G HA2 -0.013 3.952 3.960 0.009 0.000 0.217 265 G HA3 -0.013 3.952 3.960 0.009 0.000 0.217 265 G C 0.734 175.737 174.900 0.172 0.000 1.128 265 G CA -0.075 45.196 45.100 0.285 0.000 0.784 265 G HN 0.124 nan 8.290 nan 0.000 0.542 266 L N 1.510 122.820 121.223 0.145 0.000 2.319 266 L HA 0.205 4.550 4.340 0.009 0.000 0.280 266 L C -0.751 176.147 176.870 0.046 0.000 1.099 266 L CA -1.606 53.278 54.840 0.073 0.000 0.828 266 L CB 1.525 43.613 42.059 0.048 0.000 1.150 266 L HN -0.012 nan 8.230 nan 0.000 0.442 267 P HA -0.082 nan 4.420 nan 0.000 0.218 267 P C -0.078 177.229 177.300 0.013 0.000 1.149 267 P CA 1.318 64.432 63.100 0.023 0.000 0.817 267 P CB 0.384 32.096 31.700 0.020 0.000 0.785 268 K N -0.978 119.428 120.400 0.010 0.000 2.532 268 K HA 0.433 4.758 4.320 0.009 0.000 0.265 268 K C -2.904 173.696 176.600 0.000 0.000 0.948 268 K CA -2.285 54.004 56.287 0.003 0.000 0.842 268 K CB 2.044 34.545 32.500 0.001 0.000 1.392 268 K HN -0.257 nan 8.250 nan 0.000 0.436 269 P HA 0.068 nan 4.420 nan 0.000 0.266 269 P C -0.767 176.525 177.300 -0.014 0.000 1.195 269 P CA 0.040 63.137 63.100 -0.005 0.000 0.768 269 P CB 0.432 32.135 31.700 0.006 0.000 0.838 270 L N 2.312 123.511 121.223 -0.040 0.000 2.357 270 L HA 0.415 4.760 4.340 0.009 0.000 0.273 270 L C 0.553 177.344 176.870 -0.132 0.000 1.080 270 L CA -0.120 54.675 54.840 -0.075 0.000 0.803 270 L CB 1.011 43.015 42.059 -0.090 0.000 1.174 270 L HN 0.281 nan 8.230 nan 0.000 0.443 271 T N 3.902 118.353 114.554 -0.172 0.000 2.809 271 T HA 0.534 4.889 4.350 0.009 0.000 0.284 271 T C -0.292 174.230 174.700 -0.297 0.000 0.992 271 T CA -0.464 61.434 62.100 -0.335 0.000 0.957 271 T CB 0.945 69.666 68.868 -0.245 0.000 0.942 271 T HN 0.255 nan 8.240 nan 0.000 0.439 272 L N 3.913 124.903 121.223 -0.388 0.000 2.325 272 L HA 0.681 5.026 4.340 0.009 0.000 0.278 272 L C 0.383 177.043 176.870 -0.349 0.000 1.023 272 L CA -0.938 53.700 54.840 -0.337 0.000 0.811 272 L CB 1.568 43.412 42.059 -0.357 0.000 1.249 272 L HN 0.443 nan 8.230 nan 0.000 0.431 273 R N 1.182 121.499 120.500 -0.305 0.000 2.867 273 R HA 0.282 4.627 4.340 0.009 0.000 0.268 273 R C -0.900 175.247 176.300 -0.256 0.000 1.014 273 R CA -0.561 55.422 56.100 -0.195 0.000 0.946 273 R CB 1.686 31.955 30.300 -0.051 0.000 1.208 273 R HN 0.564 nan 8.270 nan 0.000 0.477 274 W N 1.325 122.695 121.300 0.116 0.000 3.305 274 W HA 0.147 4.811 4.660 0.008 0.000 0.392 274 W C 0.324 176.877 176.519 0.056 0.000 1.121 274 W CA -0.062 57.341 57.345 0.098 0.000 1.909 274 W CB 0.579 30.120 29.460 0.134 0.000 1.065 274 W HN 0.529 nan 8.180 nan 0.000 0.714 275 E N 0.000 120.318 120.200 0.196 0.000 2.725 275 E HA 0.000 4.355 4.350 0.009 0.000 0.291 275 E CA 0.000 56.477 56.400 0.128 0.000 0.976 275 E CB 0.000 29.774 29.700 0.124 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440