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 2x4p_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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.993 174.900 0.155 0.000 0.946 1 G CA 0.000 45.169 45.100 0.114 0.000 0.502 2 S N -0.770 114.927 115.700 -0.006 0.000 2.610 2 S HA 0.700 5.172 4.470 0.003 0.000 0.273 2 S C -0.421 174.046 174.600 -0.221 0.000 1.274 2 S CA -0.427 57.773 58.200 -0.001 0.000 1.023 2 S CB 0.330 63.515 63.200 -0.026 0.000 0.962 2 S HN 0.547 nan 8.310 nan 0.000 0.523 3 H N 0.311 119.381 119.070 -0.000 0.000 2.977 3 H HA 0.597 5.155 4.556 0.003 0.000 0.350 3 H C -0.840 174.482 175.328 -0.010 0.000 1.238 3 H CA -0.692 55.341 56.048 -0.026 0.000 1.124 3 H CB 1.880 31.567 29.762 -0.126 0.000 1.866 3 H HN 0.739 nan 8.280 nan 0.000 0.550 4 S N 0.837 116.636 115.700 0.166 0.000 2.579 4 S HA 0.597 5.069 4.470 0.003 0.000 0.272 4 S C -0.949 173.774 174.600 0.204 0.000 1.141 4 S CA -0.957 57.344 58.200 0.168 0.000 0.843 4 S CB 2.783 66.103 63.200 0.199 0.000 1.122 4 S HN 0.577 nan 8.310 nan 0.000 0.468 5 M N 1.786 121.510 119.600 0.208 0.000 2.327 5 M HA 0.569 5.051 4.480 0.003 0.000 0.298 5 M C -1.551 174.866 176.300 0.195 0.000 1.065 5 M CA -0.322 55.123 55.300 0.241 0.000 0.916 5 M CB 1.921 34.695 32.600 0.289 0.000 1.630 5 M HN 0.943 nan 8.290 nan 0.000 0.442 6 R N 2.642 123.228 120.500 0.144 0.000 2.771 6 R HA 0.596 4.937 4.340 0.003 0.000 0.274 6 R C -2.049 174.151 176.300 -0.165 0.000 0.987 6 R CA -0.762 55.396 56.100 0.097 0.000 0.908 6 R CB 2.398 32.852 30.300 0.257 0.000 1.213 6 R HN 0.555 nan 8.270 nan 0.000 0.468 7 Y N 0.919 121.099 120.300 -0.200 0.000 2.391 7 Y HA 0.455 5.006 4.550 0.002 0.000 0.341 7 Y C -0.753 174.709 175.900 -0.730 0.000 0.965 7 Y CA -0.645 57.200 58.100 -0.425 0.000 1.067 7 Y CB 1.556 39.609 38.460 -0.679 0.000 1.199 7 Y HN 0.397 nan 8.280 nan 0.000 0.450 8 F N 3.870 123.497 119.950 -0.539 0.000 2.482 8 F HA 0.626 5.155 4.527 0.003 0.000 0.331 8 F C -0.975 174.389 175.800 -0.727 0.000 1.115 8 F CA -0.923 56.814 58.000 -0.438 0.000 0.955 8 F CB 1.186 40.077 39.000 -0.181 0.000 1.136 8 F HN 0.223 nan 8.300 nan 0.000 0.452 9 F N 0.525 120.464 119.950 -0.018 0.000 2.551 9 F HA 0.649 5.178 4.527 0.004 0.000 0.316 9 F C -0.208 175.492 175.800 -0.167 0.000 1.089 9 F CA -0.878 57.017 58.000 -0.176 0.000 0.915 9 F CB 2.486 41.403 39.000 -0.139 0.000 1.186 9 F HN 0.186 nan 8.300 nan 0.000 0.456 10 T N 1.289 115.786 114.554 -0.095 0.000 3.031 10 T HA 0.467 4.818 4.350 0.003 0.000 0.305 10 T C -1.083 173.625 174.700 0.013 0.000 0.985 10 T CA -0.974 61.115 62.100 -0.018 0.000 1.008 10 T CB 1.185 70.035 68.868 -0.031 0.000 1.005 10 T HN 0.569 nan 8.240 nan 0.000 0.444 11 S N 1.769 117.568 115.700 0.166 0.000 2.519 11 S HA 0.779 5.251 4.470 0.003 0.000 0.309 11 S C -0.572 174.145 174.600 0.196 0.000 1.100 11 S CA -0.832 57.530 58.200 0.270 0.000 1.059 11 S CB 1.481 64.952 63.200 0.451 0.000 1.008 11 S HN 0.440 nan 8.310 nan 0.000 0.478 12 V N 2.888 122.895 119.914 0.154 0.000 2.409 12 V HA 0.495 4.617 4.120 0.003 0.000 0.290 12 V C 0.496 176.656 176.094 0.110 0.000 1.017 12 V CA -0.791 61.572 62.300 0.106 0.000 0.841 12 V CB 1.210 33.064 31.823 0.052 0.000 1.003 12 V HN 1.091 nan 8.190 nan 0.000 0.426 13 S N 4.970 120.745 115.700 0.125 0.000 2.568 13 S HA 0.379 4.851 4.470 0.003 0.000 0.282 13 S C 0.110 174.758 174.600 0.080 0.000 1.338 13 S CA -0.298 57.971 58.200 0.114 0.000 1.045 13 S CB 0.566 63.847 63.200 0.135 0.000 0.873 13 S HN 0.711 nan 8.310 nan 0.000 0.516 14 R N 1.937 122.478 120.500 0.069 0.000 2.564 14 R HA 0.320 4.662 4.340 0.003 0.000 0.282 14 R C -2.933 173.395 176.300 0.046 0.000 1.573 14 R CA -1.872 54.258 56.100 0.049 0.000 1.588 14 R CB 1.076 31.401 30.300 0.041 0.000 1.154 14 R HN 0.487 nan 8.270 nan 0.000 0.606 15 P HA -0.015 nan 4.420 nan 0.000 0.262 15 P C 0.858 178.178 177.300 0.034 0.000 1.199 15 P CA 1.084 64.212 63.100 0.048 0.000 0.763 15 P CB 1.005 32.740 31.700 0.059 0.000 0.790 16 G N 4.254 113.072 108.800 0.030 0.000 2.396 16 G HA2 -0.343 3.618 3.960 0.003 0.000 0.242 16 G HA3 -0.343 3.618 3.960 0.003 0.000 0.242 16 G C 0.820 175.733 174.900 0.021 0.000 1.069 16 G CA -0.046 45.068 45.100 0.023 0.000 0.633 16 G HN 0.510 nan 8.290 nan 0.000 0.517 17 R N 1.129 121.643 120.500 0.023 0.000 2.515 17 R HA 0.565 4.906 4.340 0.003 0.000 0.294 17 R C 1.135 177.450 176.300 0.025 0.000 1.021 17 R CA 1.025 57.136 56.100 0.020 0.000 1.081 17 R CB 0.311 30.621 30.300 0.016 0.000 1.263 17 R HN 1.664 nan 8.270 nan 0.000 0.557 18 G N -0.373 108.444 108.800 0.029 0.000 2.362 18 G HA2 -0.147 3.815 3.960 0.003 0.000 0.517 18 G HA3 -0.147 3.815 3.960 0.003 0.000 0.517 18 G C -1.171 173.755 174.900 0.043 0.000 1.256 18 G CA -1.064 44.056 45.100 0.033 0.000 1.027 18 G HN 0.055 nan 8.290 nan 0.000 0.491 19 E N 0.621 120.851 120.200 0.049 0.000 2.391 19 E HA 0.357 4.709 4.350 0.003 0.000 0.255 19 E C -2.175 174.474 176.600 0.081 0.000 1.187 19 E CA -1.107 55.331 56.400 0.063 0.000 0.941 19 E CB 0.275 30.015 29.700 0.066 0.000 1.010 19 E HN 0.211 nan 8.360 nan 0.000 0.458 20 P HA 0.055 nan 4.420 nan 0.000 0.268 20 P C -0.343 177.053 177.300 0.161 0.000 1.204 20 P CA -0.031 63.148 63.100 0.133 0.000 0.768 20 P CB 0.371 32.168 31.700 0.160 0.000 0.842 21 R N 3.981 124.566 120.500 0.142 0.000 2.248 21 R HA 0.286 4.628 4.340 0.003 0.000 0.337 21 R C -1.421 175.002 176.300 0.206 0.000 1.085 21 R CA -0.133 56.050 56.100 0.139 0.000 0.934 21 R CB -1.370 28.972 30.300 0.070 0.000 1.034 21 R HN 0.345 nan 8.270 nan 0.000 0.465 22 F N 6.037 126.054 119.950 0.111 0.000 2.411 22 F HA 0.557 5.086 4.527 0.003 0.000 0.352 22 F C -0.932 174.971 175.800 0.171 0.000 1.123 22 F CA -0.943 57.154 58.000 0.160 0.000 1.044 22 F CB 0.744 39.876 39.000 0.221 0.000 1.135 22 F HN 0.426 nan 8.300 nan 0.000 0.461 23 I N 5.373 125.596 120.570 -0.579 0.000 2.569 23 I HA 0.727 4.899 4.170 0.003 0.000 0.296 23 I C -0.856 174.879 176.117 -0.637 0.000 1.028 23 I CA -1.011 60.012 61.300 -0.462 0.000 1.082 23 I CB 2.039 39.903 38.000 -0.226 0.000 1.264 23 I HN 0.775 nan 8.210 nan 0.000 0.429 24 A N 5.763 128.372 122.820 -0.351 0.000 2.408 24 A HA 0.794 5.116 4.320 0.003 0.000 0.295 24 A C -1.069 176.391 177.584 -0.206 0.000 1.040 24 A CA -0.548 51.302 52.037 -0.311 0.000 0.707 24 A CB 1.680 20.650 19.000 -0.050 0.000 1.235 24 A HN 0.580 nan 8.150 nan 0.000 0.418 25 V N -0.234 119.531 119.914 -0.248 0.000 2.914 25 V HA 1.027 5.149 4.120 0.003 0.000 0.314 25 V C 0.045 176.016 176.094 -0.204 0.000 1.084 25 V CA -0.106 62.053 62.300 -0.236 0.000 0.963 25 V CB 1.673 33.331 31.823 -0.276 0.000 1.025 25 V HN 1.607 nan 8.190 nan 0.000 0.432 26 G N 1.664 110.184 108.800 -0.467 0.000 2.513 26 G HA2 0.713 4.675 3.960 0.003 0.000 0.317 26 G HA3 0.713 4.675 3.960 0.003 0.000 0.317 26 G C -2.033 172.263 174.900 -1.008 0.000 1.277 26 G CA -0.644 44.007 45.100 -0.748 0.000 0.955 26 G HN 0.727 nan 8.290 nan 0.000 0.484 27 Y N 0.418 120.439 120.300 -0.464 0.000 2.477 27 Y HA 0.506 5.059 4.550 0.005 0.000 0.347 27 Y C -0.154 175.941 175.900 0.326 0.000 0.981 27 Y CA -0.790 57.303 58.100 -0.012 0.000 1.033 27 Y CB 2.973 41.463 38.460 0.049 0.000 1.245 27 Y HN 0.369 nan 8.280 nan 0.000 0.455 28 V N 4.513 124.835 119.914 0.680 0.000 2.357 28 V HA 0.289 4.411 4.120 0.003 0.000 0.284 28 V C -0.305 176.041 176.094 0.421 0.000 1.018 28 V CA -0.729 61.860 62.300 0.480 0.000 0.841 28 V CB 0.696 32.709 31.823 0.318 0.000 0.991 28 V HN 0.978 nan 8.190 nan 0.000 0.437 29 D N 3.325 123.919 120.400 0.323 0.000 3.452 29 D HA -0.241 4.401 4.640 0.003 0.000 0.164 29 D C 0.629 177.097 176.300 0.280 0.000 1.074 29 D CA 1.664 55.812 54.000 0.246 0.000 1.069 29 D CB -0.302 40.649 40.800 0.251 0.000 0.527 29 D HN 0.675 nan 8.370 nan 0.000 0.558 30 D N 0.482 121.068 120.400 0.310 0.000 2.328 30 D HA 0.076 4.718 4.640 0.003 0.000 0.221 30 D C -0.085 176.620 176.300 0.675 0.000 1.072 30 D CA 0.533 54.764 54.000 0.385 0.000 0.850 30 D CB 0.076 41.046 40.800 0.285 0.000 0.922 30 D HN 0.103 nan 8.370 nan 0.000 0.516 31 T N 1.242 116.195 114.554 0.665 0.000 2.743 31 T HA 0.146 4.497 4.350 0.003 0.000 0.292 31 T C 0.132 175.094 174.700 0.436 0.000 0.972 31 T CA -0.515 61.908 62.100 0.539 0.000 0.967 31 T CB 2.319 71.480 68.868 0.488 0.000 0.926 31 T HN -0.047 nan 8.240 nan 0.000 0.459 32 Q N 2.707 122.568 119.800 0.103 0.000 2.293 32 Q HA 0.336 4.678 4.340 0.003 0.000 0.251 32 Q C -0.351 175.566 176.000 -0.137 0.000 0.930 32 Q CA -0.330 55.211 55.803 -0.437 0.000 0.893 32 Q CB 0.434 28.715 28.738 -0.761 0.000 1.215 32 Q HN 0.858 nan 8.270 nan 0.000 0.425 33 F N 1.724 121.521 119.950 -0.255 0.000 2.880 33 F HA 0.321 4.848 4.527 0.001 0.000 0.346 33 F C -0.602 175.086 175.800 -0.187 0.000 1.054 33 F CA -0.498 57.326 58.000 -0.293 0.000 1.151 33 F CB 0.514 39.237 39.000 -0.462 0.000 1.066 33 F HN 0.175 nan 8.300 nan 0.000 0.566 34 V N 0.487 120.138 119.914 -0.438 0.000 3.147 34 V HA 0.861 4.983 4.120 0.003 0.000 0.306 34 V C -1.027 174.962 176.094 -0.176 0.000 1.209 34 V CA -1.247 60.973 62.300 -0.134 0.000 1.023 34 V CB 1.888 33.741 31.823 0.050 0.000 1.059 34 V HN 0.569 nan 8.190 nan 0.000 0.435 35 R N 1.790 122.265 120.500 -0.041 0.000 2.643 35 R HA 0.808 5.150 4.340 0.003 0.000 0.269 35 R C -2.298 174.063 176.300 0.102 0.000 1.037 35 R CA -0.588 55.489 56.100 -0.039 0.000 0.894 35 R CB 1.958 32.194 30.300 -0.107 0.000 1.238 35 R HN 0.925 nan 8.270 nan 0.000 0.459 36 F N 2.005 121.931 119.950 -0.040 0.000 2.529 36 F HA 0.509 5.038 4.527 0.002 0.000 0.320 36 F C -1.404 174.394 175.800 -0.003 0.000 1.118 36 F CA -0.756 57.260 58.000 0.026 0.000 0.915 36 F CB 2.169 41.251 39.000 0.137 0.000 1.161 36 F HN 0.707 nan 8.300 nan 0.000 0.445 37 D N 2.905 122.870 120.400 -0.724 0.000 2.549 37 D HA 0.183 4.824 4.640 0.003 0.000 0.251 37 D C 0.708 176.566 176.300 -0.736 0.000 1.153 37 D CA 0.015 53.697 54.000 -0.530 0.000 0.861 37 D CB 2.119 42.743 40.800 -0.294 0.000 1.207 37 D HN 0.568 nan 8.370 nan 0.000 0.543 38 S N 2.756 118.214 115.700 -0.404 0.000 2.383 38 S HA -0.205 4.267 4.470 0.003 0.000 0.229 38 S C 1.094 175.619 174.600 -0.126 0.000 1.030 38 S CA 1.073 59.179 58.200 -0.157 0.000 1.002 38 S CB -0.014 63.288 63.200 0.169 0.000 0.829 38 S HN 0.406 nan 8.310 nan 0.000 0.467 39 D N 2.315 122.645 120.400 -0.115 0.000 2.317 39 D HA 0.400 5.042 4.640 0.003 0.000 0.211 39 D C 1.260 177.498 176.300 -0.103 0.000 0.966 39 D CA 0.764 54.718 54.000 -0.078 0.000 0.876 39 D CB -0.422 40.344 40.800 -0.056 0.000 0.927 39 D HN 0.635 nan 8.370 nan 0.000 0.519 40 A N 0.330 123.047 122.820 -0.171 0.000 2.297 40 A HA 0.427 4.748 4.320 0.003 0.000 0.279 40 A C 1.432 178.952 177.584 -0.108 0.000 1.219 40 A CA 0.760 52.703 52.037 -0.156 0.000 0.827 40 A CB 0.065 18.932 19.000 -0.221 0.000 1.129 40 A HN 0.176 nan 8.150 nan 0.000 0.511 41 A N -2.016 120.752 122.820 -0.086 0.000 2.070 41 A HA 0.258 4.580 4.320 0.003 0.000 0.202 41 A C 2.160 179.725 177.584 -0.031 0.000 1.277 41 A CA 1.224 53.231 52.037 -0.050 0.000 0.872 41 A CB -0.792 18.182 19.000 -0.043 0.000 0.933 41 A HN 1.402 nan 8.150 nan 0.000 0.475 42 S N -1.137 114.539 115.700 -0.039 0.000 2.387 42 S HA -0.108 4.363 4.470 0.003 0.000 0.226 42 S C 0.796 175.427 174.600 0.050 0.000 1.026 42 S CA 1.038 59.234 58.200 -0.006 0.000 0.972 42 S CB -0.219 62.967 63.200 -0.023 0.000 0.814 42 S HN 0.439 nan 8.310 nan 0.000 0.477 43 Q N 0.428 120.270 119.800 0.071 0.000 2.487 43 Q HA -0.130 4.212 4.340 0.003 0.000 0.279 43 Q C -0.550 175.667 176.000 0.362 0.000 1.228 43 Q CA 0.980 56.938 55.803 0.258 0.000 0.873 43 Q CB -1.716 27.139 28.738 0.195 0.000 1.260 43 Q HN 0.768 nan 8.270 nan 0.000 0.471 44 R N -0.585 120.106 120.500 0.318 0.000 2.774 44 R HA 0.546 4.888 4.340 0.003 0.000 0.272 44 R C -0.085 176.413 176.300 0.330 0.000 1.000 44 R CA -1.248 55.013 56.100 0.269 0.000 0.906 44 R CB 0.796 31.169 30.300 0.122 0.000 1.227 44 R HN 0.063 nan 8.270 nan 0.000 0.468 45 M N 2.434 122.212 119.600 0.296 0.000 2.628 45 M HA 0.057 4.539 4.480 0.003 0.000 0.326 45 M C -0.394 176.030 176.300 0.206 0.000 1.613 45 M CA 0.848 56.330 55.300 0.304 0.000 1.387 45 M CB -0.178 32.603 32.600 0.303 0.000 1.761 45 M HN 0.320 nan 8.290 nan 0.000 0.459 46 E N 6.042 126.288 120.200 0.077 0.000 2.366 46 E HA 0.251 4.603 4.350 0.003 0.000 0.266 46 E C -2.318 174.234 176.600 -0.079 0.000 1.051 46 E CA -1.734 54.605 56.400 -0.101 0.000 0.884 46 E CB 0.547 30.185 29.700 -0.103 0.000 1.006 46 E HN 0.405 nan 8.360 nan 0.000 0.417 47 P HA 0.160 nan 4.420 nan 0.000 0.281 47 P C -0.300 176.938 177.300 -0.103 0.000 1.252 47 P CA -0.266 62.784 63.100 -0.084 0.000 0.778 47 P CB 0.782 32.348 31.700 -0.223 0.000 0.895 48 R N 1.307 121.753 120.500 -0.091 0.000 2.509 48 R HA 0.530 4.871 4.340 0.003 0.000 0.297 48 R C 0.139 176.344 176.300 -0.158 0.000 0.951 48 R CA -0.282 55.740 56.100 -0.130 0.000 1.103 48 R CB 0.290 30.499 30.300 -0.152 0.000 1.283 48 R HN 0.461 nan 8.270 nan 0.000 0.534 49 A N 0.996 123.671 122.820 -0.242 0.000 2.475 49 A HA 0.661 4.983 4.320 0.003 0.000 0.301 49 A C -2.237 175.072 177.584 -0.458 0.000 1.059 49 A CA -1.401 50.392 52.037 -0.406 0.000 0.710 49 A CB 2.041 20.597 19.000 -0.740 0.000 1.288 49 A HN -0.191 nan 8.150 nan 0.000 0.408 50 P HA -0.129 nan 4.420 nan 0.000 0.213 50 P C 1.466 178.672 177.300 -0.157 0.000 1.170 50 P CA 1.785 64.786 63.100 -0.164 0.000 0.893 50 P CB -0.180 31.508 31.700 -0.021 0.000 0.784 51 W N -0.497 120.824 121.300 0.035 0.000 2.480 51 W HA -0.041 4.619 4.660 -0.000 0.000 0.257 51 W C 1.275 177.805 176.519 0.017 0.000 1.235 51 W CA 0.164 57.523 57.345 0.022 0.000 1.218 51 W CB -1.384 28.078 29.460 0.004 0.000 1.131 51 W HN -0.019 nan 8.180 nan 0.000 0.606 52 I N 0.934 121.321 120.570 -0.306 0.000 3.708 52 I HA -0.001 4.171 4.170 0.003 0.000 0.302 52 I C 2.284 178.490 176.117 0.149 0.000 1.255 52 I CA 0.764 61.954 61.300 -0.184 0.000 1.362 52 I CB -0.075 37.631 38.000 -0.491 0.000 1.100 52 I HN -0.207 nan 8.210 nan 0.000 0.434 53 E N 0.434 120.730 120.200 0.160 0.000 2.038 53 E HA -0.232 4.120 4.350 0.003 0.000 0.195 53 E C 0.982 177.801 176.600 0.364 0.000 1.000 53 E CA 1.083 57.661 56.400 0.296 0.000 0.803 53 E CB -0.209 29.529 29.700 0.064 0.000 0.750 53 E HN 0.475 nan 8.360 nan 0.000 0.448 54 Q N 0.851 120.775 119.800 0.206 0.000 2.294 54 Q HA -0.075 4.267 4.340 0.003 0.000 0.222 54 Q C 0.787 176.891 176.000 0.172 0.000 0.903 54 Q CA 0.407 56.319 55.803 0.181 0.000 0.966 54 Q CB 0.463 29.272 28.738 0.119 0.000 1.091 54 Q HN 0.229 nan 8.270 nan 0.000 0.438 55 E N 0.734 121.060 120.200 0.211 0.000 2.076 55 E HA 0.057 4.409 4.350 0.003 0.000 0.190 55 E C 0.459 177.108 176.600 0.080 0.000 0.979 55 E CA 0.996 57.380 56.400 -0.027 0.000 0.807 55 E CB 0.304 29.640 29.700 -0.606 0.000 0.761 55 E HN 0.495 nan 8.360 nan 0.000 0.454 56 G N -1.036 107.913 108.800 0.248 0.000 2.465 56 G HA2 -0.093 3.868 3.960 0.003 0.000 0.681 56 G HA3 -0.093 3.868 3.960 0.003 0.000 0.681 56 G C -2.285 172.823 174.900 0.346 0.000 1.340 56 G CA -0.467 44.784 45.100 0.252 0.000 0.884 56 G HN -0.077 nan 8.290 nan 0.000 0.650 57 P HA -0.084 nan 4.420 nan 0.000 0.216 57 P C 1.626 179.072 177.300 0.243 0.000 1.150 57 P CA 1.383 64.660 63.100 0.295 0.000 0.843 57 P CB 0.307 32.118 31.700 0.185 0.000 0.787 58 E N -1.084 119.226 120.200 0.183 0.000 2.038 58 E HA -0.221 4.131 4.350 0.003 0.000 0.195 58 E C 2.008 178.674 176.600 0.110 0.000 1.000 58 E CA 1.352 57.834 56.400 0.136 0.000 0.803 58 E CB -1.034 28.746 29.700 0.133 0.000 0.750 58 E HN 0.254 nan 8.360 nan 0.000 0.448 59 Y N -0.391 119.877 120.300 -0.052 0.000 2.097 59 Y HA -0.264 4.289 4.550 0.005 0.000 0.282 59 Y C 2.165 177.918 175.900 -0.246 0.000 1.152 59 Y CA 2.422 60.379 58.100 -0.239 0.000 1.136 59 Y CB -0.806 37.376 38.460 -0.463 0.000 0.975 59 Y HN 0.072 nan 8.280 nan 0.000 0.498 60 W N 0.507 121.870 121.300 0.104 0.000 2.402 60 W HA -0.103 4.557 4.660 0.000 0.000 0.286 60 W C 2.005 178.492 176.519 -0.053 0.000 1.221 60 W CA 0.816 58.163 57.345 0.004 0.000 1.257 60 W CB -0.243 29.289 29.460 0.120 0.000 1.120 60 W HN 0.066 nan 8.180 nan 0.000 0.551 61 D N -0.591 119.911 120.400 0.170 0.000 2.149 61 D HA -0.082 4.559 4.640 0.003 0.000 0.201 61 D C 2.424 178.726 176.300 0.002 0.000 0.972 61 D CA 1.667 55.722 54.000 0.093 0.000 0.835 61 D CB -1.035 39.820 40.800 0.092 0.000 0.966 61 D HN 0.206 nan 8.370 nan 0.000 0.476 62 G N 0.487 109.248 108.800 -0.065 0.000 2.484 62 G HA2 -0.169 3.793 3.960 0.003 0.000 0.218 62 G HA3 -0.169 3.793 3.960 0.003 0.000 0.218 62 G C 1.458 176.248 174.900 -0.183 0.000 1.130 62 G CA 0.308 45.337 45.100 -0.119 0.000 0.784 62 G HN 0.139 nan 8.290 nan 0.000 0.543 63 E N 0.284 120.336 120.200 -0.246 0.000 2.216 63 E HA -0.012 4.340 4.350 0.003 0.000 0.192 63 E C 2.609 179.147 176.600 -0.104 0.000 0.973 63 E CA 0.623 56.875 56.400 -0.247 0.000 0.851 63 E CB -0.331 29.128 29.700 -0.402 0.000 0.804 63 E HN 0.253 nan 8.360 nan 0.000 0.477 64 T N 1.608 116.146 114.554 -0.025 0.000 2.746 64 T HA -0.137 4.215 4.350 0.003 0.000 0.267 64 T C 1.937 176.591 174.700 -0.077 0.000 1.039 64 T CA 1.294 63.392 62.100 -0.003 0.000 1.142 64 T CB 0.019 68.928 68.868 0.069 0.000 0.866 64 T HN 0.121 nan 8.240 nan 0.000 0.444 65 R N 1.270 121.732 120.500 -0.063 0.000 2.075 65 R HA -0.084 4.257 4.340 0.003 0.000 0.230 65 R C 2.359 178.605 176.300 -0.089 0.000 1.140 65 R CA 1.567 57.625 56.100 -0.069 0.000 0.928 65 R CB -0.115 30.153 30.300 -0.053 0.000 0.834 65 R HN 0.288 nan 8.270 nan 0.000 0.429 66 K N -0.014 120.335 120.400 -0.084 0.000 2.074 66 K HA -0.154 4.168 4.320 0.003 0.000 0.209 66 K C 2.061 178.670 176.600 0.015 0.000 1.048 66 K CA 1.624 57.886 56.287 -0.042 0.000 0.926 66 K CB -0.398 32.065 32.500 -0.063 0.000 0.713 66 K HN 0.141 nan 8.250 nan 0.000 0.444 67 V N 1.864 121.720 119.914 -0.097 0.000 2.427 67 V HA -0.210 3.911 4.120 0.003 0.000 0.248 67 V C 1.977 177.908 176.094 -0.272 0.000 1.051 67 V CA 1.640 63.855 62.300 -0.140 0.000 1.048 67 V CB -0.202 31.505 31.823 -0.195 0.000 0.666 67 V HN 0.254 nan 8.190 nan 0.000 0.456 68 K N 0.034 120.222 120.400 -0.353 0.000 2.063 68 K HA -0.149 4.173 4.320 0.003 0.000 0.208 68 K C 2.244 178.705 176.600 -0.232 0.000 1.048 68 K CA 1.497 57.575 56.287 -0.348 0.000 0.928 68 K CB -0.468 31.903 32.500 -0.215 0.000 0.713 68 K HN 0.577 nan 8.250 nan 0.000 0.442 69 A N 0.967 123.696 122.820 -0.153 0.000 1.902 69 A HA -0.206 4.116 4.320 0.003 0.000 0.217 69 A C 1.743 179.211 177.584 -0.192 0.000 1.181 69 A CA 1.616 53.566 52.037 -0.146 0.000 0.623 69 A CB -0.795 18.131 19.000 -0.122 0.000 0.818 69 A HN 0.315 nan 8.150 nan 0.000 0.443 70 H N -0.887 118.023 119.070 -0.266 0.000 2.422 70 H HA -0.082 4.476 4.556 0.004 0.000 0.298 70 H C 2.550 177.552 175.328 -0.544 0.000 1.098 70 H CA 1.668 57.538 56.048 -0.298 0.000 1.315 70 H CB -0.005 29.591 29.762 -0.277 0.000 1.382 70 H HN 0.517 nan 8.280 nan 0.000 0.523 71 S N -0.608 114.673 115.700 -0.698 0.000 2.406 71 S HA -0.120 4.352 4.470 0.003 0.000 0.228 71 S C 1.843 176.195 174.600 -0.412 0.000 1.020 71 S CA 0.723 58.289 58.200 -1.058 0.000 0.965 71 S CB 0.103 62.894 63.200 -0.682 0.000 0.798 71 S HN 0.336 nan 8.310 nan 0.000 0.488 72 Q N 0.674 120.324 119.800 -0.250 0.000 2.123 72 Q HA 0.042 4.384 4.340 0.003 0.000 0.196 72 Q C 2.298 178.230 176.000 -0.113 0.000 0.958 72 Q CA 1.407 57.129 55.803 -0.135 0.000 0.841 72 Q CB -1.460 27.212 28.738 -0.110 0.000 0.915 72 Q HN 0.506 nan 8.270 nan 0.000 0.455 73 T N 1.448 115.915 114.554 -0.146 0.000 2.544 73 T HA -0.198 4.153 4.350 0.003 0.000 0.264 73 T C 1.652 176.289 174.700 -0.104 0.000 1.096 73 T CA 1.735 63.747 62.100 -0.146 0.000 1.181 73 T CB -0.488 68.252 68.868 -0.212 0.000 0.864 73 T HN 0.423 nan 8.240 nan 0.000 0.415 74 H N 0.416 119.454 119.070 -0.054 0.000 2.457 74 H HA 0.036 4.594 4.556 0.003 0.000 0.294 74 H C 2.638 178.000 175.328 0.056 0.000 1.064 74 H CA 1.153 57.245 56.048 0.073 0.000 1.330 74 H CB -0.066 29.817 29.762 0.201 0.000 1.395 74 H HN 0.268 nan 8.280 nan 0.000 0.541 75 R N 1.111 121.668 120.500 0.095 0.000 2.091 75 R HA -0.111 4.231 4.340 0.003 0.000 0.238 75 R C 1.994 178.313 176.300 0.031 0.000 1.136 75 R CA 1.476 57.615 56.100 0.065 0.000 0.959 75 R CB -0.101 30.208 30.300 0.016 0.000 0.856 75 R HN 0.047 nan 8.270 nan 0.000 0.437 76 V N 1.149 121.055 119.914 -0.014 0.000 2.719 76 V HA -0.123 3.999 4.120 0.003 0.000 0.252 76 V C 1.452 177.502 176.094 -0.074 0.000 1.065 76 V CA 1.546 63.817 62.300 -0.048 0.000 1.086 76 V CB -0.308 31.474 31.823 -0.068 0.000 0.700 76 V HN 0.310 nan 8.190 nan 0.000 0.467 77 D N 0.511 120.873 120.400 -0.064 0.000 2.178 77 D HA -0.124 4.517 4.640 0.003 0.000 0.201 77 D C 2.054 178.294 176.300 -0.100 0.000 0.980 77 D CA 1.164 55.099 54.000 -0.108 0.000 0.842 77 D CB -0.125 40.626 40.800 -0.082 0.000 0.948 77 D HN 0.347 nan 8.370 nan 0.000 0.472 78 L N 0.171 121.399 121.223 0.009 0.000 2.141 78 L HA -0.015 4.326 4.340 0.003 0.000 0.209 78 L C 2.507 179.353 176.870 -0.040 0.000 1.094 78 L CA 1.174 56.046 54.840 0.054 0.000 0.763 78 L CB -0.495 41.649 42.059 0.140 0.000 0.908 78 L HN 0.058 nan 8.230 nan 0.000 0.437 79 G N -0.661 108.096 108.800 -0.072 0.000 2.453 79 G HA2 -0.243 3.719 3.960 0.003 0.000 0.215 79 G HA3 -0.243 3.719 3.960 0.003 0.000 0.215 79 G C 1.539 176.312 174.900 -0.212 0.000 1.201 79 G CA 1.242 46.279 45.100 -0.106 0.000 0.784 79 G HN 0.252 nan 8.290 nan 0.000 0.545 80 T N 1.605 115.979 114.554 -0.301 0.000 2.624 80 T HA -0.156 4.196 4.350 0.003 0.000 0.268 80 T C 2.398 176.647 174.700 -0.752 0.000 1.041 80 T CA 1.428 63.193 62.100 -0.558 0.000 1.159 80 T CB -0.352 68.162 68.868 -0.590 0.000 0.863 80 T HN 0.137 nan 8.240 nan 0.000 0.434 81 L N 0.204 121.081 121.223 -0.577 0.000 2.141 81 L HA 0.008 4.349 4.340 0.003 0.000 0.209 81 L C 2.815 179.523 176.870 -0.269 0.000 1.094 81 L CA 1.051 55.557 54.840 -0.557 0.000 0.763 81 L CB -0.469 41.064 42.059 -0.876 0.000 0.908 81 L HN 0.172 nan 8.230 nan 0.000 0.437 82 R N 0.339 120.727 120.500 -0.186 0.000 2.115 82 R HA -0.092 4.250 4.340 0.003 0.000 0.226 82 R C 2.198 178.465 176.300 -0.055 0.000 1.100 82 R CA 1.117 57.172 56.100 -0.076 0.000 0.980 82 R CB -0.245 30.017 30.300 -0.062 0.000 0.875 82 R HN 0.340 nan 8.270 nan 0.000 0.445 83 G N 0.213 108.927 108.800 -0.144 0.000 2.524 83 G HA2 -0.276 3.685 3.960 0.003 0.000 0.215 83 G HA3 -0.276 3.685 3.960 0.003 0.000 0.215 83 G C 0.860 175.745 174.900 -0.025 0.000 1.239 83 G CA 0.641 45.672 45.100 -0.114 0.000 0.798 83 G HN 0.277 nan 8.290 nan 0.000 0.557 84 Y N 0.132 120.320 120.300 -0.187 0.000 2.219 84 Y HA -0.159 4.393 4.550 0.003 0.000 0.283 84 Y C 2.211 177.877 175.900 -0.389 0.000 1.191 84 Y CA 0.620 58.519 58.100 -0.335 0.000 1.199 84 Y CB -0.858 37.295 38.460 -0.511 0.000 0.972 84 Y HN 0.392 nan 8.280 nan 0.000 0.527 85 Y N -1.002 119.335 120.300 0.061 0.000 2.467 85 Y HA 0.140 4.691 4.550 0.003 0.000 0.250 85 Y C 1.183 177.098 175.900 0.024 0.000 1.155 85 Y CA -0.063 58.063 58.100 0.043 0.000 1.249 85 Y CB -0.135 38.354 38.460 0.048 0.000 1.146 85 Y HN 0.059 nan 8.280 nan 0.000 0.524 86 N N 1.279 120.045 118.700 0.111 0.000 2.693 86 N HA -0.262 4.480 4.740 0.003 0.000 0.249 86 N C -0.619 174.936 175.510 0.076 0.000 1.119 86 N CA 0.677 53.769 53.050 0.070 0.000 0.717 86 N CB -0.968 37.555 38.487 0.059 0.000 1.071 86 N HN 0.487 nan 8.380 nan 0.000 0.555 87 Q N 0.050 119.895 119.800 0.076 0.000 2.293 87 Q HA 0.352 4.694 4.340 0.003 0.000 0.251 87 Q C 0.532 176.562 176.000 0.049 0.000 0.930 87 Q CA -0.021 55.816 55.803 0.057 0.000 0.893 87 Q CB 0.833 29.557 28.738 -0.023 0.000 1.215 87 Q HN 0.504 nan 8.270 nan 0.000 0.425 88 S N 1.233 116.981 115.700 0.080 0.000 2.580 88 S HA -0.039 4.433 4.470 0.003 0.000 0.261 88 S C 0.418 175.066 174.600 0.080 0.000 1.366 88 S CA -0.249 57.994 58.200 0.073 0.000 0.996 88 S CB 0.577 63.821 63.200 0.074 0.000 0.902 88 S HN 0.693 nan 8.310 nan 0.000 0.566 89 E N 0.385 120.623 120.200 0.063 0.000 2.385 89 E HA 0.142 4.493 4.350 0.003 0.000 0.194 89 E C 1.165 177.808 176.600 0.072 0.000 1.013 89 E CA 0.551 56.988 56.400 0.061 0.000 0.866 89 E CB -0.048 29.676 29.700 0.040 0.000 0.832 89 E HN 0.771 nan 8.360 nan 0.000 0.500 90 A N 1.567 124.427 122.820 0.067 0.000 2.648 90 A HA 0.390 4.711 4.320 0.003 0.000 0.269 90 A C 0.476 178.096 177.584 0.061 0.000 1.392 90 A CA 0.185 52.255 52.037 0.055 0.000 1.019 90 A CB -0.234 18.790 19.000 0.039 0.000 1.009 90 A HN 0.142 nan 8.150 nan 0.000 0.565 91 G N -0.933 107.927 108.800 0.099 0.000 2.701 91 G HA2 0.449 4.411 3.960 0.003 0.000 0.300 91 G HA3 0.449 4.411 3.960 0.003 0.000 0.300 91 G C -0.662 174.302 174.900 0.107 0.000 1.410 91 G CA -0.186 44.964 45.100 0.083 0.000 1.014 91 G HN 0.247 nan 8.290 nan 0.000 0.509 92 S N 1.048 116.718 115.700 -0.050 0.000 2.513 92 S HA 0.564 5.036 4.470 0.003 0.000 0.276 92 S C -0.342 174.108 174.600 -0.250 0.000 1.254 92 S CA -0.592 57.579 58.200 -0.048 0.000 1.053 92 S CB 0.208 63.377 63.200 -0.051 0.000 0.958 92 S HN 0.560 nan 8.310 nan 0.000 0.491 93 H N 2.000 121.054 119.070 -0.026 0.000 2.865 93 H HA 0.412 4.970 4.556 0.003 0.000 0.372 93 H C -0.600 174.662 175.328 -0.110 0.000 1.173 93 H CA -0.655 55.321 56.048 -0.120 0.000 1.147 93 H CB 2.075 31.768 29.762 -0.114 0.000 1.805 93 H HN 0.537 nan 8.280 nan 0.000 0.553 94 T N 1.781 116.257 114.554 -0.129 0.000 2.855 94 T HA 0.408 4.760 4.350 0.003 0.000 0.281 94 T C -0.060 174.642 174.700 0.003 0.000 1.007 94 T CA -0.675 61.396 62.100 -0.048 0.000 1.009 94 T CB 1.791 70.623 68.868 -0.060 0.000 0.983 94 T HN 0.148 nan 8.240 nan 0.000 0.455 95 V N 2.904 122.925 119.914 0.178 0.000 2.604 95 V HA 0.502 4.624 4.120 0.003 0.000 0.305 95 V C -0.550 175.690 176.094 0.244 0.000 1.043 95 V CA -0.735 61.754 62.300 0.314 0.000 0.888 95 V CB 1.928 34.035 31.823 0.473 0.000 0.995 95 V HN 0.846 nan 8.190 nan 0.000 0.429 96 Q N 3.335 123.280 119.800 0.242 0.000 2.397 96 Q HA 0.726 5.068 4.340 0.003 0.000 0.275 96 Q C -0.941 175.123 176.000 0.107 0.000 1.090 96 Q CA -0.853 55.044 55.803 0.158 0.000 0.809 96 Q CB 3.394 32.206 28.738 0.122 0.000 1.362 96 Q HN 0.675 nan 8.270 nan 0.000 0.431 97 R N 2.265 122.792 120.500 0.045 0.000 2.548 97 R HA 0.535 4.876 4.340 0.003 0.000 0.280 97 R C -1.847 174.448 176.300 -0.009 0.000 1.061 97 R CA -0.491 55.546 56.100 -0.106 0.000 0.915 97 R CB 1.649 31.834 30.300 -0.191 0.000 1.210 97 R HN 0.600 nan 8.270 nan 0.000 0.442 98 M N 5.335 124.860 119.600 -0.126 0.000 2.393 98 M HA 0.388 4.870 4.480 0.003 0.000 0.299 98 M C -1.928 174.372 176.300 0.001 0.000 1.103 98 M CA -0.681 54.456 55.300 -0.273 0.000 0.910 98 M CB 1.843 34.182 32.600 -0.434 0.000 1.659 98 M HN 0.754 nan 8.290 nan 0.000 0.445 99 Y N 1.362 121.743 120.300 0.135 0.000 2.669 99 Y HA 0.980 5.532 4.550 0.003 0.000 0.335 99 Y C -0.298 175.753 175.900 0.253 0.000 1.116 99 Y CA -0.625 57.666 58.100 0.318 0.000 1.081 99 Y CB 1.180 39.990 38.460 0.582 0.000 1.297 99 Y HN 0.893 nan 8.280 nan 0.000 0.484 100 G N -0.933 108.010 108.800 0.238 0.000 2.324 100 G HA2 0.470 4.432 3.960 0.003 0.000 0.293 100 G HA3 0.470 4.432 3.960 0.003 0.000 0.293 100 G C -1.788 172.655 174.900 -0.761 0.000 1.297 100 G CA -0.470 44.567 45.100 -0.104 0.000 0.853 100 G HN 1.650 nan 8.290 nan 0.000 0.535 101 c N -0.890 117.450 118.600 -0.433 0.000 2.985 101 c HA 0.856 5.427 4.570 0.003 0.000 0.314 101 c C -1.205 172.851 174.090 -0.057 0.000 1.215 101 c CA -1.197 54.962 56.329 -0.284 0.000 1.414 101 c CB 1.259 43.803 42.510 0.056 0.000 1.842 101 c HN 0.780 nan 8.230 nan 0.000 0.477 102 D N 0.590 120.958 120.400 -0.053 0.000 2.269 102 D HA 0.730 5.372 4.640 0.003 0.000 0.244 102 D C -0.346 175.883 176.300 -0.119 0.000 0.992 102 D CA -0.228 53.772 54.000 -0.001 0.000 0.894 102 D CB 2.067 42.906 40.800 0.065 0.000 1.248 102 D HN 0.990 nan 8.370 nan 0.000 0.468 103 V N -1.369 118.524 119.914 -0.035 0.000 2.789 103 V HA 0.935 5.057 4.120 0.003 0.000 0.311 103 V C 0.567 176.699 176.094 0.063 0.000 1.073 103 V CA -0.886 61.405 62.300 -0.015 0.000 0.921 103 V CB 1.385 33.206 31.823 -0.003 0.000 1.009 103 V HN 0.516 nan 8.190 nan 0.000 0.426 104 G N 1.683 110.530 108.800 0.078 0.000 2.570 104 G HA2 0.357 4.319 3.960 0.003 0.000 0.276 104 G HA3 0.357 4.319 3.960 0.003 0.000 0.276 104 G C 0.907 175.936 174.900 0.214 0.000 1.346 104 G CA 0.232 45.394 45.100 0.104 0.000 1.034 104 G HN 0.996 nan 8.290 nan 0.000 0.512 105 S N 0.229 116.027 115.700 0.163 0.000 2.389 105 S HA -0.221 4.251 4.470 0.003 0.000 0.231 105 S C 2.013 176.744 174.600 0.218 0.000 1.052 105 S CA 2.295 60.606 58.200 0.185 0.000 1.053 105 S CB -0.350 62.904 63.200 0.090 0.000 0.886 105 S HN 0.774 nan 8.310 nan 0.000 0.456 106 D N -2.256 118.247 120.400 0.171 0.000 2.323 106 D HA -0.067 4.574 4.640 0.003 0.000 0.209 106 D C 0.196 176.649 176.300 0.254 0.000 0.973 106 D CA 0.256 54.318 54.000 0.104 0.000 0.874 106 D CB -0.267 40.574 40.800 0.067 0.000 0.930 106 D HN 0.499 nan 8.370 nan 0.000 0.521 107 W N -0.448 120.873 121.300 0.034 0.000 1.607 107 W HA -0.190 4.471 4.660 0.001 0.000 0.256 107 W C -0.356 176.184 176.519 0.035 0.000 1.036 107 W CA -0.648 56.713 57.345 0.027 0.000 0.431 107 W CB -2.100 27.355 29.460 -0.010 0.000 2.055 107 W HN -0.056 nan 8.180 nan 0.000 1.164 108 R N 0.573 121.216 120.500 0.238 0.000 2.539 108 R HA 0.435 4.776 4.340 0.003 0.000 0.275 108 R C 0.253 176.654 176.300 0.168 0.000 1.077 108 R CA -0.610 55.597 56.100 0.179 0.000 1.097 108 R CB -0.167 30.214 30.300 0.135 0.000 1.018 108 R HN -0.098 nan 8.270 nan 0.000 0.483 109 F N 2.320 122.299 119.950 0.047 0.000 2.629 109 F HA -0.038 4.490 4.527 0.002 0.000 0.377 109 F C 0.640 176.464 175.800 0.039 0.000 1.101 109 F CA 0.493 58.510 58.000 0.027 0.000 1.301 109 F CB 0.424 39.427 39.000 0.005 0.000 1.062 109 F HN 0.426 nan 8.300 nan 0.000 0.583 110 L N 4.855 125.557 121.223 -0.868 0.000 2.638 110 L HA 0.371 4.713 4.340 0.003 0.000 0.195 110 L C -0.322 176.102 176.870 -0.743 0.000 1.065 110 L CA 0.464 54.973 54.840 -0.551 0.000 0.859 110 L CB 0.025 41.931 42.059 -0.256 0.000 1.269 110 L HN 0.732 nan 8.230 nan 0.000 0.484 111 R N -0.934 118.973 120.500 -0.989 0.000 2.560 111 R HA 0.593 4.935 4.340 0.003 0.000 0.267 111 R C -0.885 175.274 176.300 -0.234 0.000 1.150 111 R CA -0.419 55.413 56.100 -0.447 0.000 0.997 111 R CB 0.337 30.599 30.300 -0.062 0.000 1.250 111 R HN 0.041 nan 8.270 nan 0.000 0.433 112 G N 2.401 111.299 108.800 0.163 0.000 2.434 112 G HA2 0.678 4.640 3.960 0.003 0.000 0.330 112 G HA3 0.678 4.640 3.960 0.003 0.000 0.330 112 G C -1.326 173.656 174.900 0.136 0.000 1.155 112 G CA -0.793 44.381 45.100 0.124 0.000 0.917 112 G HN 0.597 nan 8.290 nan 0.000 0.493 113 Y N -1.200 119.245 120.300 0.242 0.000 2.552 113 Y HA 0.692 5.244 4.550 0.002 0.000 0.337 113 Y C -0.878 175.240 175.900 0.365 0.000 1.094 113 Y CA -1.478 56.759 58.100 0.229 0.000 1.028 113 Y CB 1.804 40.354 38.460 0.149 0.000 1.321 113 Y HN 0.668 nan 8.280 nan 0.000 0.456 114 H N 2.793 122.106 119.070 0.405 0.000 3.277 114 H HA 0.355 4.913 4.556 0.003 0.000 0.329 114 H C -1.793 173.825 175.328 0.483 0.000 1.034 114 H CA -0.346 55.972 56.048 0.450 0.000 1.530 114 H CB 1.404 31.407 29.762 0.401 0.000 1.837 114 H HN 1.009 nan 8.280 nan 0.000 0.493 115 Q N 3.436 123.329 119.800 0.154 0.000 2.399 115 Q HA 0.366 4.708 4.340 0.003 0.000 0.276 115 Q C -1.287 174.816 176.000 0.171 0.000 1.098 115 Q CA -1.010 54.944 55.803 0.251 0.000 0.827 115 Q CB 3.195 32.053 28.738 0.200 0.000 1.386 115 Q HN 0.478 nan 8.270 nan 0.000 0.443 116 Y N -0.646 119.826 120.300 0.287 0.000 2.576 116 Y HA 0.709 5.261 4.550 0.004 0.000 0.346 116 Y C -0.781 175.313 175.900 0.322 0.000 1.018 116 Y CA -0.651 57.649 58.100 0.332 0.000 1.050 116 Y CB 2.535 41.263 38.460 0.447 0.000 1.280 116 Y HN 0.720 nan 8.280 nan 0.000 0.474 117 A N 1.789 124.889 122.820 0.468 0.000 2.547 117 A HA 0.611 4.933 4.320 0.003 0.000 0.297 117 A C -2.618 175.193 177.584 0.379 0.000 1.056 117 A CA -0.555 51.708 52.037 0.377 0.000 0.688 117 A CB 1.025 20.167 19.000 0.236 0.000 1.282 117 A HN 0.613 nan 8.150 nan 0.000 0.400 118 Y N 1.759 122.165 120.300 0.178 0.000 2.326 118 Y HA 0.462 5.014 4.550 0.003 0.000 0.331 118 Y C -0.221 175.705 175.900 0.043 0.000 0.962 118 Y CA -0.637 57.504 58.100 0.069 0.000 1.167 118 Y CB 1.022 39.450 38.460 -0.053 0.000 1.148 118 Y HN 0.868 nan 8.280 nan 0.000 0.463 119 D N 4.660 124.837 120.400 -0.372 0.000 2.699 119 D HA -0.172 4.470 4.640 0.003 0.000 0.239 119 D C 1.141 177.382 176.300 -0.098 0.000 1.136 119 D CA 1.801 55.623 54.000 -0.297 0.000 0.668 119 D CB -1.139 39.417 40.800 -0.406 0.000 1.060 119 D HN 1.238 nan 8.370 nan 0.000 0.429 120 G N -0.587 108.199 108.800 -0.023 0.000 2.168 120 G HA2 -0.370 3.592 3.960 0.003 0.000 0.263 120 G HA3 -0.370 3.592 3.960 0.003 0.000 0.263 120 G C 0.347 175.276 174.900 0.049 0.000 0.977 120 G CA 0.998 46.107 45.100 0.016 0.000 0.659 120 G HN 0.500 nan 8.290 nan 0.000 0.533 121 K N 0.349 120.797 120.400 0.080 0.000 2.259 121 K HA 0.420 4.742 4.320 0.003 0.000 0.249 121 K C -0.654 176.058 176.600 0.188 0.000 0.942 121 K CA -1.032 55.324 56.287 0.115 0.000 0.816 121 K CB 1.161 33.726 32.500 0.109 0.000 1.155 121 K HN 0.084 nan 8.250 nan 0.000 0.428 122 D N 0.970 121.475 120.400 0.176 0.000 2.478 122 D HA -0.085 4.556 4.640 0.003 0.000 0.234 122 D C 0.040 176.525 176.300 0.308 0.000 1.154 122 D CA 0.829 54.960 54.000 0.219 0.000 0.874 122 D CB 0.359 41.253 40.800 0.158 0.000 1.198 122 D HN 0.450 nan 8.370 nan 0.000 0.455 123 Y N 1.688 122.116 120.300 0.213 0.000 2.817 123 Y HA 0.443 4.995 4.550 0.003 0.000 0.257 123 Y C -0.212 175.774 175.900 0.144 0.000 1.055 123 Y CA -0.077 58.141 58.100 0.196 0.000 1.319 123 Y CB 0.748 39.354 38.460 0.243 0.000 1.481 123 Y HN 0.419 nan 8.280 nan 0.000 0.471 124 I N 0.697 121.428 120.570 0.268 0.000 2.842 124 I HA 0.629 4.801 4.170 0.003 0.000 0.297 124 I C -2.002 174.405 176.117 0.484 0.000 1.380 124 I CA -0.910 60.509 61.300 0.198 0.000 1.018 124 I CB 2.071 40.043 38.000 -0.047 0.000 1.311 124 I HN 0.143 nan 8.210 nan 0.000 0.439 125 A N 5.989 129.120 122.820 0.518 0.000 2.520 125 A HA 0.650 4.972 4.320 0.003 0.000 0.298 125 A C -1.813 176.088 177.584 0.528 0.000 1.051 125 A CA -0.506 51.860 52.037 0.548 0.000 0.690 125 A CB 1.691 20.891 19.000 0.334 0.000 1.281 125 A HN 0.599 nan 8.150 nan 0.000 0.402 126 L N 1.951 123.408 121.223 0.390 0.000 2.410 126 L HA 0.306 4.648 4.340 0.003 0.000 0.273 126 L C 0.539 177.401 176.870 -0.013 0.000 1.144 126 L CA 0.518 55.270 54.840 -0.146 0.000 0.863 126 L CB -0.088 41.818 42.059 -0.255 0.000 1.140 126 L HN 0.720 nan 8.230 nan 0.000 0.463 127 K N 3.046 123.394 120.400 -0.087 0.000 2.187 127 K HA 0.023 4.345 4.320 0.003 0.000 0.247 127 K C 1.059 177.663 176.600 0.006 0.000 1.019 127 K CA 0.461 56.744 56.287 -0.007 0.000 0.893 127 K CB 0.456 32.947 32.500 -0.015 0.000 1.025 127 K HN 0.756 nan 8.250 nan 0.000 0.500 128 E N 0.803 121.029 120.200 0.042 0.000 2.409 128 E HA -0.194 4.158 4.350 0.003 0.000 0.198 128 E C 0.488 177.122 176.600 0.056 0.000 1.024 128 E CA 1.385 57.826 56.400 0.068 0.000 0.861 128 E CB -0.002 29.738 29.700 0.066 0.000 0.788 128 E HN 0.592 nan 8.360 nan 0.000 0.521 129 D N 1.476 121.888 120.400 0.020 0.000 2.277 129 D HA -0.148 4.494 4.640 0.003 0.000 0.208 129 D C 1.272 177.562 176.300 -0.015 0.000 0.962 129 D CA 0.420 54.427 54.000 0.011 0.000 0.865 129 D CB -0.391 40.409 40.800 -0.000 0.000 0.939 129 D HN 0.386 nan 8.370 nan 0.000 0.510 130 L N -1.299 119.887 121.223 -0.062 0.000 4.232 130 L HA -0.291 4.051 4.340 0.003 0.000 0.415 130 L C 1.218 177.989 176.870 -0.165 0.000 1.168 130 L CA 0.617 55.383 54.840 -0.124 0.000 0.966 130 L CB -1.461 40.571 42.059 -0.045 0.000 2.052 130 L HN 0.175 nan 8.230 nan 0.000 0.887 131 R N -1.090 119.315 120.500 -0.158 0.000 2.383 131 R HA 0.225 4.567 4.340 0.003 0.000 0.205 131 R C 0.793 177.010 176.300 -0.138 0.000 0.875 131 R CA 0.824 56.862 56.100 -0.104 0.000 1.039 131 R CB 0.810 31.093 30.300 -0.028 0.000 1.267 131 R HN 0.437 nan 8.270 nan 0.000 0.635 132 S N -0.469 115.116 115.700 -0.192 0.000 2.600 132 S HA 0.554 5.025 4.470 0.003 0.000 0.300 132 S C -1.125 173.324 174.600 -0.252 0.000 1.087 132 S CA -0.909 57.224 58.200 -0.112 0.000 0.965 132 S CB 1.417 64.623 63.200 0.011 0.000 1.089 132 S HN 0.164 nan 8.310 nan 0.000 0.496 133 W N 0.310 121.669 121.300 0.098 0.000 2.627 133 W HA 0.576 5.238 4.660 0.003 0.000 0.339 133 W C -0.287 176.268 176.519 0.060 0.000 1.058 133 W CA -0.576 56.835 57.345 0.111 0.000 1.223 133 W CB 1.854 31.389 29.460 0.124 0.000 1.389 133 W HN 0.529 nan 8.180 nan 0.000 0.541 134 T N 2.604 117.345 114.554 0.312 0.000 2.788 134 T HA 0.577 4.929 4.350 0.003 0.000 0.296 134 T C -0.279 174.491 174.700 0.117 0.000 1.009 134 T CA -0.440 61.762 62.100 0.169 0.000 0.949 134 T CB 0.496 69.445 68.868 0.135 0.000 0.946 134 T HN 0.475 nan 8.240 nan 0.000 0.453 135 A N 2.474 125.302 122.820 0.012 0.000 2.260 135 A HA 0.726 5.048 4.320 0.003 0.000 0.308 135 A C 1.397 178.916 177.584 -0.108 0.000 1.254 135 A CA -0.486 51.477 52.037 -0.122 0.000 0.874 135 A CB 0.368 19.234 19.000 -0.223 0.000 1.153 135 A HN 0.947 nan 8.150 nan 0.000 0.527 136 A N 2.484 125.226 122.820 -0.130 0.000 1.898 136 A HA 0.161 4.483 4.320 0.003 0.000 0.216 136 A C 0.976 178.535 177.584 -0.042 0.000 1.181 136 A CA 1.939 53.950 52.037 -0.042 0.000 0.620 136 A CB -0.313 18.703 19.000 0.027 0.000 0.819 136 A HN 0.908 nan 8.150 nan 0.000 0.442 137 D N -4.195 116.142 120.400 -0.105 0.000 2.958 137 D HA 0.280 4.922 4.640 0.003 0.000 0.306 137 D C 0.601 176.813 176.300 -0.146 0.000 1.226 137 D CA -0.321 53.643 54.000 -0.060 0.000 1.032 137 D CB -0.089 40.746 40.800 0.058 0.000 1.400 137 D HN -0.088 nan 8.370 nan 0.000 0.587 138 M N 0.519 120.049 119.600 -0.118 0.000 2.175 138 M HA 0.214 4.695 4.480 0.003 0.000 0.264 138 M C 1.767 177.887 176.300 -0.299 0.000 1.063 138 M CA 2.193 57.388 55.300 -0.176 0.000 1.119 138 M CB -0.902 31.621 32.600 -0.128 0.000 1.377 138 M HN 0.552 nan 8.290 nan 0.000 0.415 139 A N -0.410 122.205 122.820 -0.341 0.000 1.898 139 A HA 0.114 4.436 4.320 0.003 0.000 0.216 139 A C 2.328 179.589 177.584 -0.539 0.000 1.181 139 A CA 1.711 53.436 52.037 -0.519 0.000 0.620 139 A CB -1.325 17.348 19.000 -0.545 0.000 0.819 139 A HN 0.589 nan 8.150 nan 0.000 0.442 140 A N -0.738 121.711 122.820 -0.618 0.000 2.019 140 A HA -0.176 4.146 4.320 0.003 0.000 0.219 140 A C 2.055 179.246 177.584 -0.655 0.000 1.164 140 A CA 1.460 52.923 52.037 -0.955 0.000 0.644 140 A CB -0.470 17.851 19.000 -1.132 0.000 0.805 140 A HN 0.582 nan 8.150 nan 0.000 0.449 141 Q N -0.453 119.024 119.800 -0.538 0.000 2.112 141 Q HA -0.176 4.166 4.340 0.003 0.000 0.206 141 Q C 2.128 177.693 176.000 -0.724 0.000 0.987 141 Q CA 2.124 57.565 55.803 -0.603 0.000 0.858 141 Q CB -0.904 27.578 28.738 -0.426 0.000 0.905 141 Q HN 0.692 nan 8.270 nan 0.000 0.420 142 T N 0.847 115.076 114.554 -0.542 0.000 2.746 142 T HA -0.108 4.244 4.350 0.003 0.000 0.267 142 T C 1.968 176.424 174.700 -0.407 0.000 1.039 142 T CA 1.823 63.666 62.100 -0.428 0.000 1.142 142 T CB -0.342 68.128 68.868 -0.663 0.000 0.866 142 T HN 0.353 nan 8.240 nan 0.000 0.444 143 T N 1.636 115.883 114.554 -0.511 0.000 2.821 143 T HA -0.032 4.320 4.350 0.003 0.000 0.267 143 T C 1.938 176.144 174.700 -0.823 0.000 1.046 143 T CA 1.084 62.769 62.100 -0.693 0.000 1.139 143 T CB -0.120 68.273 68.868 -0.791 0.000 0.871 143 T HN 0.417 nan 8.240 nan 0.000 0.454 144 K N 0.583 120.570 120.400 -0.688 0.000 2.009 144 K HA -0.194 4.128 4.320 0.003 0.000 0.210 144 K C 2.088 178.497 176.600 -0.320 0.000 1.049 144 K CA 1.660 57.615 56.287 -0.553 0.000 0.929 144 K CB -0.253 31.994 32.500 -0.421 0.000 0.714 144 K HN 0.552 nan 8.250 nan 0.000 0.440 145 H N -0.082 118.855 119.070 -0.222 0.000 2.319 145 H HA -0.147 4.411 4.556 0.003 0.000 0.299 145 H C 2.236 177.485 175.328 -0.132 0.000 1.092 145 H CA 1.881 57.843 56.048 -0.144 0.000 1.302 145 H CB 0.022 29.699 29.762 -0.142 0.000 1.373 145 H HN 0.239 nan 8.280 nan 0.000 0.497 146 K N 0.207 120.572 120.400 -0.058 0.000 2.097 146 K HA -0.185 4.137 4.320 0.003 0.000 0.206 146 K C 1.516 178.155 176.600 0.066 0.000 1.049 146 K CA 1.489 57.751 56.287 -0.042 0.000 0.933 146 K CB -0.006 32.425 32.500 -0.113 0.000 0.717 146 K HN 0.284 nan 8.250 nan 0.000 0.442 147 W N 1.692 122.836 121.300 -0.262 0.000 2.523 147 W HA 0.077 4.739 4.660 0.003 0.000 0.278 147 W C 1.739 178.148 176.519 -0.183 0.000 1.236 147 W CA 0.421 57.578 57.345 -0.313 0.000 1.306 147 W CB -0.441 28.615 29.460 -0.673 0.000 1.101 147 W HN 0.216 nan 8.180 nan 0.000 0.577 148 E N 0.043 120.287 120.200 0.073 0.000 2.153 148 E HA -0.160 4.192 4.350 0.003 0.000 0.194 148 E C 2.263 178.817 176.600 -0.077 0.000 0.988 148 E CA 1.392 57.851 56.400 0.097 0.000 0.811 148 E CB -0.246 29.529 29.700 0.125 0.000 0.746 148 E HN 0.113 nan 8.360 nan 0.000 0.466 149 A N 1.366 124.144 122.820 -0.070 0.000 1.873 149 A HA -0.044 4.277 4.320 0.003 0.000 0.215 149 A C 2.256 179.699 177.584 -0.235 0.000 1.186 149 A CA 1.580 53.532 52.037 -0.142 0.000 0.616 149 A CB -0.407 18.561 19.000 -0.055 0.000 0.823 149 A HN 0.267 nan 8.150 nan 0.000 0.442 150 A N -1.891 120.871 122.820 -0.096 0.000 2.278 150 A HA 0.254 4.576 4.320 0.003 0.000 0.212 150 A C 0.482 178.097 177.584 0.052 0.000 1.213 150 A CA 0.365 52.388 52.037 -0.024 0.000 0.840 150 A CB -0.667 18.340 19.000 0.011 0.000 0.866 150 A HN 0.611 nan 8.150 nan 0.000 0.489 151 H N -1.841 117.271 119.070 0.070 0.000 2.770 151 H HA -0.140 4.418 4.556 0.003 0.000 0.309 151 H C 1.227 176.595 175.328 0.066 0.000 1.206 151 H CA 0.577 56.674 56.048 0.082 0.000 1.147 151 H CB -2.034 27.754 29.762 0.044 0.000 1.422 151 H HN 0.290 nan 8.280 nan 0.000 0.420 152 V N 0.255 120.249 119.914 0.133 0.000 2.295 152 V HA -0.291 3.831 4.120 0.003 0.000 0.246 152 V C 2.657 178.840 176.094 0.149 0.000 1.049 152 V CA 2.276 64.580 62.300 0.006 0.000 1.024 152 V CB -0.654 30.975 31.823 -0.324 0.000 0.648 152 V HN 0.732 nan 8.190 nan 0.000 0.447 153 A N -0.454 122.618 122.820 0.420 0.000 2.032 153 A HA -0.265 4.057 4.320 0.003 0.000 0.221 153 A C 2.070 179.673 177.584 0.032 0.000 1.165 153 A CA 2.109 54.262 52.037 0.194 0.000 0.645 153 A CB -0.442 18.566 19.000 0.014 0.000 0.807 153 A HN 0.585 nan 8.150 nan 0.000 0.453 154 E N -0.168 120.076 120.200 0.073 0.000 2.046 154 E HA -0.137 4.215 4.350 0.003 0.000 0.190 154 E C 2.249 178.844 176.600 -0.009 0.000 0.982 154 E CA 1.428 57.842 56.400 0.023 0.000 0.800 154 E CB -0.321 29.404 29.700 0.041 0.000 0.756 154 E HN 0.758 nan 8.360 nan 0.000 0.449 155 Q N 0.082 119.874 119.800 -0.013 0.000 2.096 155 Q HA -0.131 4.211 4.340 0.003 0.000 0.204 155 Q C 2.253 178.228 176.000 -0.042 0.000 0.982 155 Q CA 1.129 56.908 55.803 -0.041 0.000 0.850 155 Q CB -0.208 28.484 28.738 -0.078 0.000 0.901 155 Q HN 0.277 nan 8.270 nan 0.000 0.422 156 L N 0.225 121.404 121.223 -0.073 0.000 1.989 156 L HA -0.220 4.122 4.340 0.003 0.000 0.211 156 L C 2.685 179.553 176.870 -0.004 0.000 1.071 156 L CA 1.592 56.390 54.840 -0.070 0.000 0.749 156 L CB -0.553 41.416 42.059 -0.151 0.000 0.890 156 L HN 0.223 nan 8.230 nan 0.000 0.431 157 R N 0.635 121.108 120.500 -0.046 0.000 2.127 157 R HA -0.174 4.168 4.340 0.003 0.000 0.238 157 R C 2.137 178.376 176.300 -0.102 0.000 1.134 157 R CA 1.472 57.526 56.100 -0.077 0.000 0.975 157 R CB -0.195 30.056 30.300 -0.080 0.000 0.865 157 R HN 0.350 nan 8.270 nan 0.000 0.447 158 A N -0.381 122.409 122.820 -0.050 0.000 2.067 158 A HA -0.109 4.213 4.320 0.003 0.000 0.217 158 A C 1.805 179.390 177.584 0.003 0.000 1.156 158 A CA 0.713 52.724 52.037 -0.043 0.000 0.683 158 A CB -0.509 18.479 19.000 -0.020 0.000 0.808 158 A HN 0.638 nan 8.150 nan 0.000 0.455 159 Y N 0.345 120.596 120.300 -0.082 0.000 2.269 159 Y HA 0.088 4.640 4.550 0.002 0.000 0.294 159 Y C 1.639 177.530 175.900 -0.016 0.000 1.120 159 Y CA 1.292 59.366 58.100 -0.043 0.000 1.159 159 Y CB -0.222 38.197 38.460 -0.068 0.000 1.024 159 Y HN 0.157 nan 8.280 nan 0.000 0.532 160 L N 0.063 121.124 121.223 -0.270 0.000 2.217 160 L HA -0.068 4.273 4.340 0.003 0.000 0.211 160 L C 1.789 178.439 176.870 -0.367 0.000 1.107 160 L CA 1.345 56.004 54.840 -0.301 0.000 0.783 160 L CB -0.314 41.709 42.059 -0.060 0.000 0.919 160 L HN 0.206 nan 8.230 nan 0.000 0.442 161 E N -0.540 119.374 120.200 -0.477 0.000 2.472 161 E HA 0.061 4.413 4.350 0.003 0.000 0.196 161 E C 1.462 177.892 176.600 -0.284 0.000 1.033 161 E CA 0.331 56.354 56.400 -0.628 0.000 0.886 161 E CB 0.466 29.790 29.700 -0.627 0.000 0.944 161 E HN 0.488 nan 8.360 nan 0.000 0.492 162 G N 0.038 108.725 108.800 -0.189 0.000 2.542 162 G HA2 -0.064 3.898 3.960 0.003 0.000 0.208 162 G HA3 -0.064 3.898 3.960 0.003 0.000 0.208 162 G C 1.213 176.103 174.900 -0.016 0.000 1.976 162 G CA 0.326 45.381 45.100 -0.076 0.000 0.722 162 G HN 0.018 nan 8.290 nan 0.000 0.798 163 T N 0.592 115.182 114.554 0.060 0.000 2.653 163 T HA -0.304 4.047 4.350 0.003 0.000 0.267 163 T C 2.254 177.068 174.700 0.190 0.000 1.037 163 T CA 1.810 64.054 62.100 0.239 0.000 1.159 163 T CB -0.776 68.298 68.868 0.343 0.000 0.859 163 T HN 0.363 nan 8.240 nan 0.000 0.449 164 c N 1.549 120.048 118.600 -0.168 0.000 2.432 164 c HA -0.050 4.522 4.570 0.003 0.000 0.277 164 c C 2.969 177.088 174.090 0.048 0.000 1.249 164 c CA 1.152 57.407 56.329 -0.123 0.000 1.725 164 c CB -1.298 40.958 42.510 -0.424 0.000 2.028 164 c HN 0.587 nan 8.230 nan 0.000 0.477 165 V N -0.847 119.080 119.914 0.022 0.000 2.719 165 V HA -0.037 4.085 4.120 0.003 0.000 0.252 165 V C 2.032 178.117 176.094 -0.016 0.000 1.065 165 V CA 2.157 64.483 62.300 0.042 0.000 1.086 165 V CB -0.937 30.950 31.823 0.107 0.000 0.700 165 V HN 0.609 nan 8.190 nan 0.000 0.467 166 E N -0.436 119.759 120.200 -0.007 0.000 2.107 166 E HA -0.106 4.246 4.350 0.003 0.000 0.191 166 E C 1.810 178.238 176.600 -0.287 0.000 0.982 166 E CA 1.655 57.985 56.400 -0.117 0.000 0.809 166 E CB -0.176 29.468 29.700 -0.093 0.000 0.756 166 E HN 0.789 nan 8.360 nan 0.000 0.459 167 W N 0.398 121.576 121.300 -0.203 0.000 2.539 167 W HA 0.071 4.731 4.660 -0.000 0.000 0.281 167 W C 1.978 178.091 176.519 -0.678 0.000 1.220 167 W CA -0.294 56.757 57.345 -0.489 0.000 1.332 167 W CB -0.411 28.852 29.460 -0.330 0.000 1.095 167 W HN 0.053 nan 8.180 nan 0.000 0.571 168 L N 1.405 122.605 121.223 -0.039 0.000 1.997 168 L HA -0.255 4.086 4.340 0.003 0.000 0.216 168 L C 2.383 179.056 176.870 -0.328 0.000 1.074 168 L CA 2.041 56.849 54.840 -0.052 0.000 0.763 168 L CB -0.865 41.178 42.059 -0.027 0.000 0.890 168 L HN -0.041 nan 8.230 nan 0.000 0.434 169 R N -1.030 119.249 120.500 -0.368 0.000 2.091 169 R HA -0.208 4.134 4.340 0.003 0.000 0.238 169 R C 2.498 178.580 176.300 -0.364 0.000 1.136 169 R CA 1.848 57.683 56.100 -0.441 0.000 0.959 169 R CB -0.443 29.745 30.300 -0.188 0.000 0.856 169 R HN 0.439 nan 8.270 nan 0.000 0.437 170 R N 0.077 120.318 120.500 -0.431 0.000 2.073 170 R HA -0.179 4.162 4.340 0.003 0.000 0.234 170 R C 1.948 178.072 176.300 -0.294 0.000 1.134 170 R CA 1.705 57.554 56.100 -0.418 0.000 0.952 170 R CB -0.283 29.625 30.300 -0.654 0.000 0.850 170 R HN 0.207 nan 8.270 nan 0.000 0.433 171 Y N 1.005 121.188 120.300 -0.195 0.000 2.224 171 Y HA -0.146 4.406 4.550 0.002 0.000 0.289 171 Y C 2.191 177.738 175.900 -0.588 0.000 1.146 171 Y CA 0.810 58.681 58.100 -0.382 0.000 1.182 171 Y CB -0.609 37.574 38.460 -0.463 0.000 0.983 171 Y HN 0.057 nan 8.280 nan 0.000 0.524 172 L N -0.244 120.754 121.223 -0.376 0.000 2.083 172 L HA -0.191 4.150 4.340 0.003 0.000 0.209 172 L C 2.127 178.885 176.870 -0.186 0.000 1.083 172 L CA 1.502 56.086 54.840 -0.426 0.000 0.752 172 L CB -0.446 41.133 42.059 -0.801 0.000 0.899 172 L HN 0.274 nan 8.230 nan 0.000 0.433 173 E N -0.243 119.901 120.200 -0.093 0.000 2.051 173 E HA -0.134 4.218 4.350 0.003 0.000 0.189 173 E C 1.837 178.416 176.600 -0.034 0.000 0.979 173 E CA 0.814 57.223 56.400 0.016 0.000 0.803 173 E CB -0.083 29.636 29.700 0.033 0.000 0.761 173 E HN 0.385 nan 8.360 nan 0.000 0.451 174 N N 0.314 118.981 118.700 -0.055 0.000 2.309 174 N HA -0.062 4.679 4.740 0.003 0.000 0.182 174 N C 1.340 176.857 175.510 0.012 0.000 1.018 174 N CA 1.188 54.247 53.050 0.016 0.000 0.876 174 N CB 0.008 38.558 38.487 0.106 0.000 0.972 174 N HN 0.189 nan 8.380 nan 0.000 0.434 175 G N 0.483 109.154 108.800 -0.216 0.000 3.690 175 G HA2 0.018 3.980 3.960 0.003 0.000 0.283 175 G HA3 0.018 3.980 3.960 0.003 0.000 0.283 175 G C 1.182 175.924 174.900 -0.264 0.000 1.057 175 G CA -0.227 44.648 45.100 -0.374 0.000 0.821 175 G HN 0.333 nan 8.290 nan 0.000 0.526 176 K N 0.458 120.786 120.400 -0.120 0.000 2.160 176 K HA -0.139 4.183 4.320 0.003 0.000 0.206 176 K C 1.669 178.264 176.600 -0.009 0.000 1.047 176 K CA 1.581 57.840 56.287 -0.047 0.000 0.930 176 K CB -0.107 32.399 32.500 0.010 0.000 0.720 176 K HN 0.339 nan 8.250 nan 0.000 0.450 177 E N 0.184 120.386 120.200 0.004 0.000 2.204 177 E HA -0.125 4.227 4.350 0.003 0.000 0.195 177 E C 0.922 177.533 176.600 0.018 0.000 0.990 177 E CA 1.473 57.888 56.400 0.026 0.000 0.821 177 E CB 0.189 29.914 29.700 0.040 0.000 0.750 177 E HN 0.497 nan 8.360 nan 0.000 0.477 178 T N 0.285 114.835 114.554 -0.006 0.000 3.031 178 T HA 0.094 4.446 4.350 0.003 0.000 0.236 178 T C 1.732 176.407 174.700 -0.042 0.000 1.005 178 T CA 0.174 62.261 62.100 -0.022 0.000 1.230 178 T CB -0.116 68.802 68.868 0.084 0.000 0.913 178 T HN 0.086 nan 8.240 nan 0.000 0.419 179 L N 1.310 122.470 121.223 -0.105 0.000 2.450 179 L HA -0.007 4.335 4.340 0.003 0.000 0.224 179 L C 2.247 179.223 176.870 0.176 0.000 1.149 179 L CA 1.155 55.995 54.840 -0.001 0.000 0.816 179 L CB -0.509 41.398 42.059 -0.253 0.000 0.932 179 L HN 0.350 nan 8.230 nan 0.000 0.449 180 Q N -0.276 119.605 119.800 0.135 0.000 2.280 180 Q HA 0.095 4.437 4.340 0.003 0.000 0.228 180 Q C 0.725 176.855 176.000 0.217 0.000 0.857 180 Q CA -0.255 55.678 55.803 0.216 0.000 0.939 180 Q CB 0.685 29.512 28.738 0.149 0.000 1.114 180 Q HN 0.474 nan 8.270 nan 0.000 0.514 181 R N 1.682 122.291 120.500 0.182 0.000 2.707 181 R HA 0.192 4.533 4.340 0.003 0.000 0.270 181 R C -0.616 175.850 176.300 0.276 0.000 1.083 181 R CA 0.625 56.829 56.100 0.173 0.000 1.182 181 R CB 0.467 30.828 30.300 0.102 0.000 1.084 181 R HN -0.146 nan 8.270 nan 0.000 0.528 182 T N -0.252 114.446 114.554 0.239 0.000 3.089 182 T HA 0.181 4.532 4.350 0.003 0.000 0.340 182 T C -1.297 173.538 174.700 0.226 0.000 1.008 182 T CA -1.095 61.177 62.100 0.287 0.000 1.096 182 T CB 0.848 69.856 68.868 0.234 0.000 1.024 182 T HN 0.554 nan 8.240 nan 0.000 0.477 183 D N 2.896 123.444 120.400 0.246 0.000 2.343 183 D HA 0.445 5.087 4.640 0.003 0.000 0.255 183 D C 0.732 177.092 176.300 0.100 0.000 1.187 183 D CA -0.141 53.956 54.000 0.161 0.000 0.875 183 D CB 1.250 42.145 40.800 0.159 0.000 1.136 183 D HN 0.830 nan 8.370 nan 0.000 0.469 184 A N 4.212 127.069 122.820 0.060 0.000 2.425 184 A HA 0.381 4.703 4.320 0.003 0.000 0.242 184 A C -2.166 175.409 177.584 -0.015 0.000 1.077 184 A CA -1.002 51.028 52.037 -0.012 0.000 0.781 184 A CB -0.148 18.872 19.000 0.032 0.000 1.020 184 A HN 0.308 nan 8.150 nan 0.000 0.494 185 P HA 0.192 nan 4.420 nan 0.000 0.271 185 P C -0.920 176.433 177.300 0.088 0.000 1.216 185 P CA 0.068 63.191 63.100 0.038 0.000 0.771 185 P CB 0.399 32.030 31.700 -0.114 0.000 0.864 186 K N 1.892 122.384 120.400 0.152 0.000 2.263 186 K HA 0.308 4.630 4.320 0.003 0.000 0.282 186 K C 0.447 177.164 176.600 0.196 0.000 1.089 186 K CA -0.380 55.991 56.287 0.141 0.000 0.907 186 K CB 0.201 32.776 32.500 0.126 0.000 1.148 186 K HN 0.470 nan 8.250 nan 0.000 0.470 187 T N 0.386 115.036 114.554 0.161 0.000 2.929 187 T HA 0.417 4.769 4.350 0.003 0.000 0.284 187 T C -0.312 174.536 174.700 0.246 0.000 1.014 187 T CA -0.756 61.451 62.100 0.179 0.000 1.051 187 T CB 1.217 70.135 68.868 0.084 0.000 1.028 187 T HN 0.789 nan 8.240 nan 0.000 0.485 188 H N 0.541 119.732 119.070 0.201 0.000 2.987 188 H HA 0.442 4.999 4.556 0.003 0.000 0.316 188 H C -2.067 173.464 175.328 0.339 0.000 1.380 188 H CA -1.249 54.915 56.048 0.193 0.000 1.160 188 H CB 1.159 30.988 29.762 0.112 0.000 1.865 188 H HN 0.662 nan 8.280 nan 0.000 0.521 189 M N 2.098 121.936 119.600 0.396 0.000 2.465 189 M HA 0.357 4.839 4.480 0.003 0.000 0.316 189 M C -0.216 176.468 176.300 0.640 0.000 1.121 189 M CA -0.803 54.782 55.300 0.475 0.000 0.934 189 M CB 2.469 35.424 32.600 0.592 0.000 1.692 189 M HN 0.804 nan 8.290 nan 0.000 0.444 190 T N -2.230 112.604 114.554 0.468 0.000 2.940 190 T HA 0.529 4.880 4.350 0.003 0.000 0.288 190 T C -0.968 173.637 174.700 -0.158 0.000 1.033 190 T CA -0.661 61.594 62.100 0.259 0.000 1.033 190 T CB 1.847 70.847 68.868 0.219 0.000 1.079 190 T HN 0.716 nan 8.240 nan 0.000 0.496 191 H N 0.761 119.493 119.070 -0.564 0.000 2.782 191 H HA 0.402 4.960 4.556 0.003 0.000 0.347 191 H C -1.515 173.365 175.328 -0.747 0.000 1.038 191 H CA -0.423 55.138 56.048 -0.812 0.000 1.255 191 H CB 1.291 30.298 29.762 -1.259 0.000 1.623 191 H HN 0.929 nan 8.280 nan 0.000 0.525 192 H N 2.077 120.970 119.070 -0.295 0.000 2.877 192 H HA 0.434 4.991 4.556 0.003 0.000 0.347 192 H C -0.535 174.679 175.328 -0.189 0.000 1.042 192 H CA -0.658 55.313 56.048 -0.127 0.000 1.276 192 H CB 1.743 31.436 29.762 -0.115 0.000 1.681 192 H HN 0.710 nan 8.280 nan 0.000 0.521 193 A N 3.368 126.218 122.820 0.050 0.000 2.444 193 A HA 0.178 4.499 4.320 0.003 0.000 0.287 193 A C 1.230 178.786 177.584 -0.046 0.000 1.195 193 A CA -0.301 51.725 52.037 -0.018 0.000 0.858 193 A CB -0.314 18.697 19.000 0.018 0.000 1.117 193 A HN 0.688 nan 8.150 nan 0.000 0.521 194 V N 2.779 122.641 119.914 -0.086 0.000 2.252 194 V HA -0.185 3.937 4.120 0.003 0.000 0.249 194 V C 1.665 177.721 176.094 -0.064 0.000 1.056 194 V CA 2.514 64.772 62.300 -0.071 0.000 1.022 194 V CB -0.883 30.894 31.823 -0.076 0.000 0.641 194 V HN 1.098 nan 8.190 nan 0.000 0.445 195 S N -0.903 114.740 115.700 -0.094 0.000 3.341 195 S HA 0.229 4.701 4.470 0.003 0.000 0.326 195 S C 0.278 174.732 174.600 -0.243 0.000 1.178 195 S CA 0.031 58.128 58.200 -0.171 0.000 1.002 195 S CB 0.989 64.069 63.200 -0.201 0.000 1.385 195 S HN 0.389 nan 8.310 nan 0.000 0.710 196 D N -0.169 119.946 120.400 -0.475 0.000 2.367 196 D HA 0.040 4.682 4.640 0.003 0.000 0.207 196 D C 1.042 177.155 176.300 -0.312 0.000 1.034 196 D CA 0.424 54.213 54.000 -0.351 0.000 0.861 196 D CB -0.435 40.196 40.800 -0.282 0.000 0.943 196 D HN 0.700 nan 8.370 nan 0.000 0.515 197 H N 0.408 119.469 119.070 -0.015 0.000 2.520 197 H HA 0.347 4.905 4.556 0.003 0.000 0.279 197 H C 0.351 175.661 175.328 -0.030 0.000 0.990 197 H CA 0.275 56.313 56.048 -0.017 0.000 1.288 197 H CB 0.950 30.701 29.762 -0.018 0.000 1.446 197 H HN 0.202 nan 8.280 nan 0.000 0.538 198 E N 0.164 120.377 120.200 0.021 0.000 2.433 198 E HA 0.744 5.096 4.350 0.003 0.000 0.273 198 E C -1.219 175.317 176.600 -0.107 0.000 0.950 198 E CA -1.072 55.306 56.400 -0.036 0.000 0.796 198 E CB 3.094 32.781 29.700 -0.021 0.000 1.330 198 E HN 0.237 nan 8.360 nan 0.000 0.455 199 A N 0.565 123.266 122.820 -0.199 0.000 2.566 199 A HA 0.505 4.826 4.320 0.003 0.000 0.297 199 A C -1.078 176.219 177.584 -0.479 0.000 1.059 199 A CA -0.734 51.104 52.037 -0.332 0.000 0.691 199 A CB 1.655 20.421 19.000 -0.391 0.000 1.282 199 A HN 0.387 nan 8.150 nan 0.000 0.401 200 T N 2.620 116.894 114.554 -0.468 0.000 2.729 200 T HA 0.459 4.811 4.350 0.003 0.000 0.296 200 T C -0.366 173.952 174.700 -0.637 0.000 0.928 200 T CA 0.101 61.924 62.100 -0.462 0.000 1.045 200 T CB -0.099 68.602 68.868 -0.279 0.000 0.902 200 T HN 0.344 nan 8.240 nan 0.000 0.500 201 L N 4.122 124.933 121.223 -0.688 0.000 2.264 201 L HA 0.484 4.826 4.340 0.003 0.000 0.289 201 L C 0.459 177.097 176.870 -0.386 0.000 1.044 201 L CA -0.047 54.417 54.840 -0.627 0.000 0.807 201 L CB 0.858 42.420 42.059 -0.828 0.000 1.192 201 L HN 0.499 nan 8.230 nan 0.000 0.425 202 R N 2.783 123.210 120.500 -0.122 0.000 2.562 202 R HA 0.577 4.919 4.340 0.003 0.000 0.298 202 R C -1.318 175.099 176.300 0.196 0.000 0.961 202 R CA -0.468 55.619 56.100 -0.021 0.000 0.881 202 R CB 1.489 31.584 30.300 -0.342 0.000 1.159 202 R HN 0.689 nan 8.270 nan 0.000 0.450 203 c N 5.710 124.478 118.600 0.280 0.000 2.329 203 c HA 0.578 5.149 4.570 0.003 0.000 0.329 203 c C -1.198 172.857 174.090 -0.058 0.000 1.275 203 c CA -0.592 55.819 56.329 0.137 0.000 1.726 203 c CB -0.149 42.321 42.510 -0.067 0.000 2.291 203 c HN 0.911 nan 8.230 nan 0.000 0.514 204 W N 4.339 125.594 121.300 -0.074 0.000 2.475 204 W HA 0.612 5.274 4.660 0.003 0.000 0.317 204 W C -0.084 176.455 176.519 0.033 0.000 1.046 204 W CA -0.346 56.966 57.345 -0.055 0.000 1.215 204 W CB 1.540 30.727 29.460 -0.456 0.000 1.335 204 W HN 0.929 nan 8.180 nan 0.000 0.471 205 A N 5.221 128.280 122.820 0.397 0.000 2.291 205 A HA 0.885 5.207 4.320 0.003 0.000 0.311 205 A C -1.228 176.731 177.584 0.625 0.000 1.224 205 A CA -0.483 51.774 52.037 0.368 0.000 0.821 205 A CB 0.500 19.571 19.000 0.119 0.000 1.172 205 A HN 0.703 nan 8.150 nan 0.000 0.494 206 L N 0.899 122.444 121.223 0.537 0.000 2.327 206 L HA 0.550 4.891 4.340 0.003 0.000 0.258 206 L C 0.664 177.726 176.870 0.320 0.000 1.024 206 L CA -0.981 54.113 54.840 0.424 0.000 0.825 206 L CB 1.957 44.201 42.059 0.308 0.000 1.386 206 L HN 0.730 nan 8.230 nan 0.000 0.417 207 S N 1.329 117.104 115.700 0.124 0.000 3.447 207 S HA -0.207 4.265 4.470 0.003 0.000 0.371 207 S C -0.499 174.174 174.600 0.122 0.000 0.951 207 S CA 0.820 59.050 58.200 0.050 0.000 1.269 207 S CB -1.509 61.728 63.200 0.062 0.000 0.919 207 S HN 0.486 nan 8.310 nan 0.000 0.516 208 F N -1.054 118.956 119.950 0.101 0.000 2.579 208 F HA 0.886 5.416 4.527 0.005 0.000 0.324 208 F C -0.699 175.276 175.800 0.291 0.000 1.058 208 F CA -1.681 56.353 58.000 0.055 0.000 0.944 208 F CB 1.141 40.032 39.000 -0.180 0.000 1.245 208 F HN 0.062 nan 8.300 nan 0.000 0.477 209 Y N 2.086 122.617 120.300 0.386 0.000 2.376 209 Y HA 0.496 5.052 4.550 0.009 0.000 0.321 209 Y C -3.120 173.068 175.900 0.480 0.000 1.189 209 Y CA -2.024 56.333 58.100 0.428 0.000 1.069 209 Y CB 2.124 40.723 38.460 0.232 0.000 1.292 209 Y HN 0.497 nan 8.280 nan 0.000 0.430 210 P HA 0.353 nan 4.420 nan 0.000 0.279 210 P C -0.025 177.412 177.300 0.229 0.000 1.282 210 P CA 0.243 63.074 63.100 -0.448 0.000 0.788 210 P CB 0.897 32.313 31.700 -0.472 0.000 1.139 211 A N -1.023 121.780 122.820 -0.029 0.000 2.067 211 A HA -0.107 4.215 4.320 0.003 0.000 0.219 211 A C 1.063 178.728 177.584 0.134 0.000 1.158 211 A CA 1.076 53.067 52.037 -0.077 0.000 0.661 211 A CB -1.163 17.200 19.000 -1.062 0.000 0.801 211 A HN 0.551 nan 8.150 nan 0.000 0.452 212 E N 0.312 120.475 120.200 -0.061 0.000 2.406 212 E HA 0.395 4.747 4.350 0.003 0.000 0.258 212 E C -0.606 175.875 176.600 -0.197 0.000 1.043 212 E CA 0.369 56.682 56.400 -0.144 0.000 0.929 212 E CB -0.207 29.369 29.700 -0.207 0.000 0.969 212 E HN 0.429 nan 8.360 nan 0.000 0.462 213 I N 3.102 123.588 120.570 -0.139 0.000 3.006 213 I HA 0.407 4.579 4.170 0.003 0.000 0.306 213 I C -1.237 174.797 176.117 -0.137 0.000 1.250 213 I CA -0.551 60.640 61.300 -0.182 0.000 0.996 213 I CB 2.410 40.210 38.000 -0.334 0.000 1.261 213 I HN 0.418 nan 8.210 nan 0.000 0.442 214 T N 6.253 120.731 114.554 -0.126 0.000 2.890 214 T HA 0.532 4.883 4.350 0.003 0.000 0.295 214 T C -0.815 173.835 174.700 -0.084 0.000 0.993 214 T CA -0.396 61.648 62.100 -0.092 0.000 0.979 214 T CB 1.082 69.903 68.868 -0.079 0.000 0.967 214 T HN 0.250 nan 8.240 nan 0.000 0.441 215 L N 3.770 124.947 121.223 -0.077 0.000 2.313 215 L HA 0.772 5.114 4.340 0.003 0.000 0.283 215 L C 0.526 177.362 176.870 -0.057 0.000 1.013 215 L CA -0.781 54.008 54.840 -0.085 0.000 0.816 215 L CB 1.691 43.699 42.059 -0.085 0.000 1.236 215 L HN 0.746 nan 8.230 nan 0.000 0.419 216 T N -2.159 112.353 114.554 -0.070 0.000 2.906 216 T HA 0.564 4.916 4.350 0.003 0.000 0.295 216 T C -1.369 173.314 174.700 -0.027 0.000 1.061 216 T CA -0.713 61.391 62.100 0.007 0.000 1.000 216 T CB 1.448 70.337 68.868 0.034 0.000 1.103 216 T HN 0.414 nan 8.240 nan 0.000 0.486 217 W N 1.437 122.815 121.300 0.131 0.000 2.417 217 W HA 0.516 5.178 4.660 0.003 0.000 0.315 217 W C 0.156 176.784 176.519 0.182 0.000 1.045 217 W CA -0.593 56.859 57.345 0.179 0.000 1.221 217 W CB 1.810 31.363 29.460 0.156 0.000 1.309 217 W HN 0.648 nan 8.180 nan 0.000 0.453 218 Q N 2.496 122.583 119.800 0.479 0.000 2.297 218 Q HA 0.564 4.906 4.340 0.003 0.000 0.268 218 Q C -0.562 175.567 176.000 0.215 0.000 1.045 218 Q CA -1.319 54.653 55.803 0.282 0.000 0.861 218 Q CB 2.769 31.625 28.738 0.196 0.000 1.344 218 Q HN 0.367 nan 8.270 nan 0.000 0.452 219 R N 1.491 121.993 120.500 0.004 0.000 2.412 219 R HA 0.126 4.468 4.340 0.003 0.000 0.304 219 R C -1.148 175.062 176.300 -0.149 0.000 1.066 219 R CA -0.016 55.917 56.100 -0.279 0.000 0.923 219 R CB 0.367 30.364 30.300 -0.504 0.000 1.156 219 R HN 0.668 nan 8.270 nan 0.000 0.513 220 D N 3.132 123.475 120.400 -0.095 0.000 2.981 220 D HA -0.169 4.473 4.640 0.003 0.000 0.223 220 D C 0.676 176.972 176.300 -0.008 0.000 1.151 220 D CA 1.954 55.930 54.000 -0.040 0.000 0.827 220 D CB -1.038 39.728 40.800 -0.056 0.000 1.101 220 D HN 1.025 nan 8.370 nan 0.000 0.426 221 G N -0.132 108.678 108.800 0.016 0.000 2.195 221 G HA2 -0.262 3.700 3.960 0.003 0.000 0.224 221 G HA3 -0.262 3.700 3.960 0.003 0.000 0.224 221 G C -0.048 174.847 174.900 -0.007 0.000 0.990 221 G CA 0.342 45.449 45.100 0.012 0.000 0.639 221 G HN 0.651 nan 8.290 nan 0.000 0.514 222 E N 1.195 121.394 120.200 -0.002 0.000 2.151 222 E HA 0.578 4.930 4.350 0.003 0.000 0.275 222 E C -1.291 175.324 176.600 0.025 0.000 0.936 222 E CA -0.944 55.456 56.400 -0.001 0.000 0.777 222 E CB 1.340 31.036 29.700 -0.007 0.000 1.108 222 E HN 0.116 nan 8.360 nan 0.000 0.401 223 D N 3.038 123.452 120.400 0.023 0.000 2.425 223 D HA -0.013 4.629 4.640 0.003 0.000 0.247 223 D C 0.007 176.352 176.300 0.075 0.000 1.147 223 D CA 0.201 54.234 54.000 0.054 0.000 0.879 223 D CB 0.793 41.607 40.800 0.024 0.000 1.179 223 D HN 0.353 nan 8.370 nan 0.000 0.456 224 Q N 1.868 121.745 119.800 0.128 0.000 2.375 224 Q HA 0.060 4.402 4.340 0.003 0.000 0.316 224 Q C 0.899 176.962 176.000 0.106 0.000 0.927 224 Q CA -0.034 55.845 55.803 0.127 0.000 1.029 224 Q CB 0.081 28.936 28.738 0.195 0.000 1.202 224 Q HN 0.507 nan 8.270 nan 0.000 0.431 225 T N 0.303 114.903 114.554 0.076 0.000 2.680 225 T HA -0.253 4.099 4.350 0.003 0.000 0.268 225 T C 1.593 176.320 174.700 0.045 0.000 1.033 225 T CA 1.575 63.709 62.100 0.057 0.000 1.152 225 T CB 0.104 68.991 68.868 0.031 0.000 0.859 225 T HN 0.449 nan 8.240 nan 0.000 0.452 226 Q N 0.174 119.996 119.800 0.037 0.000 2.389 226 Q HA -0.000 4.341 4.340 0.003 0.000 0.204 226 Q C 1.187 177.201 176.000 0.023 0.000 0.944 226 Q CA 0.683 56.500 55.803 0.024 0.000 0.908 226 Q CB 0.233 28.982 28.738 0.017 0.000 1.002 226 Q HN 0.521 nan 8.270 nan 0.000 0.493 227 D N 0.231 120.652 120.400 0.034 0.000 2.398 227 D HA 0.061 4.703 4.640 0.003 0.000 0.210 227 D C -0.228 176.081 176.300 0.015 0.000 1.094 227 D CA 0.274 54.286 54.000 0.020 0.000 0.839 227 D CB 0.766 41.580 40.800 0.024 0.000 0.963 227 D HN 0.008 nan 8.370 nan 0.000 0.506 228 T N 1.061 115.642 114.554 0.045 0.000 2.817 228 T HA 0.164 4.516 4.350 0.003 0.000 0.293 228 T C 0.191 174.921 174.700 0.049 0.000 0.964 228 T CA -0.369 61.771 62.100 0.067 0.000 1.085 228 T CB 2.106 71.061 68.868 0.146 0.000 0.921 228 T HN -0.021 nan 8.240 nan 0.000 0.502 229 E N 2.936 123.175 120.200 0.065 0.000 2.130 229 E HA 0.412 4.764 4.350 0.003 0.000 0.284 229 E C -1.173 175.437 176.600 0.016 0.000 1.018 229 E CA -0.671 55.764 56.400 0.059 0.000 0.817 229 E CB 0.378 30.163 29.700 0.141 0.000 1.078 229 E HN 0.312 nan 8.360 nan 0.000 0.396 230 L N 6.224 127.385 121.223 -0.104 0.000 2.356 230 L HA 0.408 4.750 4.340 0.003 0.000 0.277 230 L C -1.045 175.604 176.870 -0.368 0.000 0.996 230 L CA -0.946 53.769 54.840 -0.209 0.000 0.822 230 L CB 1.765 43.762 42.059 -0.102 0.000 1.256 230 L HN 0.478 nan 8.230 nan 0.000 0.413 231 V N 1.382 120.920 119.914 -0.627 0.000 2.617 231 V HA 0.583 4.705 4.120 0.003 0.000 0.298 231 V C 0.135 176.028 176.094 -0.335 0.000 1.048 231 V CA -0.896 61.053 62.300 -0.585 0.000 0.964 231 V CB 1.181 32.429 31.823 -0.958 0.000 1.004 231 V HN 0.742 nan 8.190 nan 0.000 0.466 232 E N 1.840 121.907 120.200 -0.221 0.000 2.442 232 E HA 0.100 4.452 4.350 0.003 0.000 0.262 232 E C 0.336 176.873 176.600 -0.105 0.000 1.004 232 E CA 0.139 56.457 56.400 -0.138 0.000 0.928 232 E CB 0.325 29.965 29.700 -0.100 0.000 0.937 232 E HN 0.843 nan 8.360 nan 0.000 0.446 233 T N 3.830 118.349 114.554 -0.059 0.000 2.934 233 T HA 0.098 4.450 4.350 0.003 0.000 0.306 233 T C 0.720 175.446 174.700 0.044 0.000 1.042 233 T CA 0.239 62.354 62.100 0.024 0.000 1.145 233 T CB 0.156 69.036 68.868 0.020 0.000 0.982 233 T HN 0.405 nan 8.240 nan 0.000 0.544 234 R N 2.013 122.599 120.500 0.144 0.000 2.795 234 R HA 0.626 4.968 4.340 0.003 0.000 0.275 234 R C -3.454 173.038 176.300 0.320 0.000 0.981 234 R CA -2.614 53.594 56.100 0.180 0.000 0.917 234 R CB 1.252 31.623 30.300 0.118 0.000 1.202 234 R HN 0.253 nan 8.270 nan 0.000 0.469 235 P HA 0.164 nan 4.420 nan 0.000 0.285 235 P C -0.063 177.213 177.300 -0.040 0.000 1.259 235 P CA -0.278 62.863 63.100 0.070 0.000 0.794 235 P CB 1.601 33.345 31.700 0.073 0.000 0.940 236 A N 3.238 125.958 122.820 -0.166 0.000 1.968 236 A HA 0.240 4.562 4.320 0.003 0.000 0.217 236 A C 1.673 179.208 177.584 -0.081 0.000 1.169 236 A CA 1.697 53.678 52.037 -0.094 0.000 0.638 236 A CB -1.390 17.532 19.000 -0.129 0.000 0.812 236 A HN 0.692 nan 8.150 nan 0.000 0.446 237 G N -0.602 108.124 108.800 -0.123 0.000 2.211 237 G HA2 -0.209 3.753 3.960 0.003 0.000 0.201 237 G HA3 -0.209 3.753 3.960 0.003 0.000 0.201 237 G C 0.249 175.088 174.900 -0.102 0.000 0.997 237 G CA 0.815 45.862 45.100 -0.088 0.000 0.652 237 G HN 0.844 nan 8.290 nan 0.000 0.500 238 D N -0.482 119.835 120.400 -0.138 0.000 2.513 238 D HA 0.445 5.087 4.640 0.003 0.000 0.222 238 D C 1.592 177.794 176.300 -0.164 0.000 1.210 238 D CA 0.555 54.482 54.000 -0.122 0.000 0.825 238 D CB -0.187 40.555 40.800 -0.097 0.000 1.037 238 D HN 1.537 nan 8.370 nan 0.000 0.506 239 G N 0.227 108.882 108.800 -0.241 0.000 2.176 239 G HA2 -0.231 3.731 3.960 0.003 0.000 0.232 239 G HA3 -0.231 3.731 3.960 0.003 0.000 0.232 239 G C 0.447 175.100 174.900 -0.411 0.000 0.986 239 G CA 0.335 45.268 45.100 -0.279 0.000 0.643 239 G HN 0.812 nan 8.290 nan 0.000 0.522 240 T N -1.330 112.952 114.554 -0.454 0.000 2.948 240 T HA 0.822 5.173 4.350 0.003 0.000 0.285 240 T C -0.165 174.014 174.700 -0.868 0.000 1.019 240 T CA -0.808 61.012 62.100 -0.467 0.000 1.013 240 T CB 2.201 70.939 68.868 -0.217 0.000 1.117 240 T HN 0.407 nan 8.240 nan 0.000 0.533 241 F N -0.194 119.458 119.950 -0.496 0.000 2.618 241 F HA 0.662 5.193 4.527 0.007 0.000 0.332 241 F C 0.326 175.573 175.800 -0.921 0.000 1.061 241 F CA -1.012 56.599 58.000 -0.648 0.000 0.974 241 F CB 2.162 40.819 39.000 -0.572 0.000 1.310 241 F HN 0.621 nan 8.300 nan 0.000 0.491 242 Q N 0.585 120.336 119.800 -0.082 0.000 2.456 242 Q HA 0.671 5.013 4.340 0.003 0.000 0.284 242 Q C -1.558 174.705 176.000 0.439 0.000 1.061 242 Q CA -1.369 54.616 55.803 0.303 0.000 0.799 242 Q CB 3.754 32.695 28.738 0.338 0.000 1.445 242 Q HN 0.544 nan 8.270 nan 0.000 0.411 243 K N 1.067 121.758 120.400 0.484 0.000 2.568 243 K HA 0.511 4.833 4.320 0.003 0.000 0.273 243 K C -1.969 174.703 176.600 0.120 0.000 0.951 243 K CA -0.620 55.785 56.287 0.196 0.000 0.854 243 K CB 1.990 34.604 32.500 0.189 0.000 1.424 243 K HN 0.781 nan 8.250 nan 0.000 0.427 244 W N 0.676 121.876 121.300 -0.166 0.000 3.062 244 W HA 0.811 5.472 4.660 0.002 0.000 0.336 244 W C -1.966 174.440 176.519 -0.189 0.000 1.224 244 W CA -1.124 56.010 57.345 -0.352 0.000 1.159 244 W CB 1.426 30.322 29.460 -0.941 0.000 1.454 244 W HN 0.668 nan 8.180 nan 0.000 0.569 245 A N 1.629 124.654 122.820 0.341 0.000 2.385 245 A HA 0.746 5.068 4.320 0.003 0.000 0.290 245 A C -1.057 176.884 177.584 0.594 0.000 1.094 245 A CA -0.484 51.787 52.037 0.390 0.000 0.729 245 A CB 0.770 19.941 19.000 0.285 0.000 1.194 245 A HN 1.112 nan 8.150 nan 0.000 0.442 246 A N 1.838 124.955 122.820 0.494 0.000 2.325 246 A HA 0.857 5.178 4.320 0.003 0.000 0.333 246 A C -0.047 177.462 177.584 -0.124 0.000 1.155 246 A CA -0.302 51.811 52.037 0.127 0.000 0.814 246 A CB 1.008 20.024 19.000 0.028 0.000 1.206 246 A HN 1.972 nan 8.150 nan 0.000 0.482 247 V N -0.548 119.071 119.914 -0.492 0.000 3.040 247 V HA 0.796 4.918 4.120 0.003 0.000 0.312 247 V C -0.475 175.313 176.094 -0.511 0.000 1.115 247 V CA -0.880 61.098 62.300 -0.537 0.000 0.998 247 V CB 1.435 32.740 31.823 -0.864 0.000 1.042 247 V HN 0.614 nan 8.190 nan 0.000 0.433 248 V N 3.060 122.747 119.914 -0.378 0.000 2.370 248 V HA 0.689 4.811 4.120 0.003 0.000 0.283 248 V C 0.037 175.907 176.094 -0.374 0.000 1.023 248 V CA -0.252 61.844 62.300 -0.341 0.000 0.857 248 V CB 1.388 33.093 31.823 -0.196 0.000 0.985 248 V HN 1.068 nan 8.190 nan 0.000 0.443 249 V N 3.739 123.392 119.914 -0.435 0.000 2.735 249 V HA 0.746 4.868 4.120 0.003 0.000 0.310 249 V C -2.879 173.112 176.094 -0.172 0.000 1.061 249 V CA -2.963 59.117 62.300 -0.367 0.000 0.913 249 V CB 2.158 33.562 31.823 -0.698 0.000 1.005 249 V HN 0.648 nan 8.190 nan 0.000 0.428 250 P HA 0.204 nan 4.420 nan 0.000 0.267 250 P C 0.052 177.358 177.300 0.012 0.000 1.209 250 P CA 0.273 63.376 63.100 0.004 0.000 0.763 250 P CB 0.404 32.130 31.700 0.043 0.000 0.816 251 S N 2.390 118.094 115.700 0.007 0.000 2.563 251 S HA 0.293 4.765 4.470 0.003 0.000 0.294 251 S C 1.502 176.132 174.600 0.049 0.000 1.279 251 S CA 0.405 58.620 58.200 0.025 0.000 1.069 251 S CB -0.402 62.810 63.200 0.019 0.000 0.828 251 S HN 0.926 nan 8.310 nan 0.000 0.497 252 G N 2.513 111.354 108.800 0.068 0.000 2.339 252 G HA2 -0.226 3.736 3.960 0.003 0.000 0.209 252 G HA3 -0.226 3.736 3.960 0.003 0.000 0.209 252 G C 0.521 175.487 174.900 0.110 0.000 1.015 252 G CA 0.018 45.166 45.100 0.080 0.000 0.635 252 G HN 0.637 nan 8.290 nan 0.000 0.499 253 Q N 0.392 120.270 119.800 0.130 0.000 2.365 253 Q HA 0.266 4.608 4.340 0.003 0.000 0.203 253 Q C 1.719 177.893 176.000 0.290 0.000 0.929 253 Q CA 0.434 56.354 55.803 0.195 0.000 0.948 253 Q CB 0.191 29.079 28.738 0.250 0.000 1.043 253 Q HN 0.594 nan 8.270 nan 0.000 0.505 254 E N 1.240 121.577 120.200 0.228 0.000 2.171 254 E HA -0.211 4.141 4.350 0.003 0.000 0.197 254 E C 1.326 178.152 176.600 0.377 0.000 0.997 254 E CA 1.254 57.816 56.400 0.271 0.000 0.810 254 E CB 0.080 29.946 29.700 0.276 0.000 0.738 254 E HN 0.347 nan 8.360 nan 0.000 0.467 255 Q N -0.537 119.440 119.800 0.294 0.000 2.403 255 Q HA 0.105 4.447 4.340 0.003 0.000 0.203 255 Q C 1.378 177.493 176.000 0.192 0.000 0.932 255 Q CA 0.050 56.001 55.803 0.246 0.000 0.945 255 Q CB 0.362 29.204 28.738 0.173 0.000 1.045 255 Q HN 0.211 nan 8.270 nan 0.000 0.511 256 R N -0.719 119.887 120.500 0.176 0.000 2.240 256 R HA 0.040 4.381 4.340 0.003 0.000 0.203 256 R C -0.113 176.162 176.300 -0.041 0.000 1.011 256 R CA 0.410 56.520 56.100 0.017 0.000 1.007 256 R CB 0.347 30.582 30.300 -0.108 0.000 0.911 256 R HN 0.111 nan 8.270 nan 0.000 0.468 257 Y N 0.752 121.171 120.300 0.200 0.000 2.342 257 Y HA 0.209 4.760 4.550 0.003 0.000 0.334 257 Y C 0.594 176.760 175.900 0.443 0.000 1.067 257 Y CA -0.539 57.753 58.100 0.320 0.000 1.128 257 Y CB 1.800 40.399 38.460 0.232 0.000 1.200 257 Y HN -0.105 nan 8.280 nan 0.000 0.464 258 T N -0.566 114.325 114.554 0.563 0.000 2.893 258 T HA 0.505 4.856 4.350 0.003 0.000 0.291 258 T C -1.045 173.561 174.700 -0.156 0.000 1.028 258 T CA -0.865 61.355 62.100 0.200 0.000 0.995 258 T CB 1.283 70.193 68.868 0.071 0.000 1.051 258 T HN 0.742 nan 8.240 nan 0.000 0.470 259 c N 2.759 120.954 118.600 -0.676 0.000 2.355 259 c HA 0.743 5.315 4.570 0.003 0.000 0.332 259 c C -0.881 172.800 174.090 -0.682 0.000 1.255 259 c CA -0.283 55.468 56.329 -0.964 0.000 1.792 259 c CB -0.771 40.995 42.510 -1.240 0.000 2.300 259 c HN 1.060 nan 8.230 nan 0.000 0.515 260 H N 2.852 121.734 119.070 -0.314 0.000 2.589 260 H HA 0.555 5.113 4.556 0.003 0.000 0.335 260 H C -0.615 174.618 175.328 -0.157 0.000 1.019 260 H CA -0.333 55.611 56.048 -0.173 0.000 1.213 260 H CB 1.568 31.263 29.762 -0.111 0.000 1.472 260 H HN 0.486 nan 8.280 nan 0.000 0.508 261 V N 3.939 123.829 119.914 -0.040 0.000 2.357 261 V HA 0.276 4.398 4.120 0.003 0.000 0.284 261 V C -0.243 175.838 176.094 -0.023 0.000 1.018 261 V CA -0.815 61.452 62.300 -0.056 0.000 0.841 261 V CB 1.402 33.178 31.823 -0.078 0.000 0.991 261 V HN 0.766 nan 8.190 nan 0.000 0.437 262 Q N 4.144 123.924 119.800 -0.034 0.000 2.372 262 Q HA 0.489 4.831 4.340 0.003 0.000 0.259 262 Q C -0.817 175.164 176.000 -0.033 0.000 0.993 262 Q CA -0.252 55.533 55.803 -0.030 0.000 0.854 262 Q CB 1.384 30.092 28.738 -0.050 0.000 1.231 262 Q HN 0.767 nan 8.270 nan 0.000 0.462 263 H N 1.330 120.343 119.070 -0.094 0.000 2.851 263 H HA 0.069 4.627 4.556 0.003 0.000 0.372 263 H C 0.183 175.485 175.328 -0.045 0.000 1.158 263 H CA -0.282 55.707 56.048 -0.099 0.000 1.159 263 H CB 1.966 31.646 29.762 -0.136 0.000 1.757 263 H HN 0.853 nan 8.280 nan 0.000 0.546 264 E N 2.101 122.160 120.200 -0.234 0.000 2.267 264 E HA -0.095 4.256 4.350 0.003 0.000 0.197 264 E C 0.955 177.647 176.600 0.153 0.000 0.998 264 E CA 1.350 57.722 56.400 -0.045 0.000 0.830 264 E CB -0.194 29.420 29.700 -0.144 0.000 0.751 264 E HN 0.735 nan 8.360 nan 0.000 0.491 265 G N 0.780 109.817 108.800 0.395 0.000 3.088 265 G HA2 0.175 4.137 3.960 0.003 0.000 0.212 265 G HA3 0.175 4.137 3.960 0.003 0.000 0.212 265 G C 0.234 175.219 174.900 0.140 0.000 1.173 265 G CA -0.297 44.949 45.100 0.244 0.000 0.779 265 G HN 0.077 nan 8.290 nan 0.000 0.540 266 L N 0.226 121.524 121.223 0.125 0.000 2.313 266 L HA 0.356 4.698 4.340 0.003 0.000 0.283 266 L C -1.603 175.298 176.870 0.051 0.000 1.013 266 L CA -1.964 52.919 54.840 0.072 0.000 0.816 266 L CB 2.445 44.540 42.059 0.060 0.000 1.236 266 L HN -0.160 nan 8.230 nan 0.000 0.419 267 P HA -0.060 nan 4.420 nan 0.000 0.223 267 P C -0.261 177.052 177.300 0.022 0.000 1.151 267 P CA 0.928 64.045 63.100 0.029 0.000 0.787 267 P CB 0.189 31.904 31.700 0.026 0.000 0.788 268 K N -0.687 119.726 120.400 0.023 0.000 2.581 268 K HA 0.408 4.730 4.320 0.003 0.000 0.249 268 K C -2.955 173.658 176.600 0.021 0.000 0.966 268 K CA -2.549 53.749 56.287 0.019 0.000 0.811 268 K CB 0.812 33.322 32.500 0.017 0.000 1.223 268 K HN -0.316 nan 8.250 nan 0.000 0.438 269 P HA -0.024 nan 4.420 nan 0.000 0.263 269 P C -0.649 176.670 177.300 0.031 0.000 1.175 269 P CA 0.191 63.307 63.100 0.027 0.000 0.761 269 P CB 0.380 32.100 31.700 0.032 0.000 0.794 270 L N 2.797 124.027 121.223 0.011 0.000 2.357 270 L HA 0.405 4.747 4.340 0.003 0.000 0.273 270 L C 0.518 177.336 176.870 -0.087 0.000 1.080 270 L CA -0.051 54.774 54.840 -0.025 0.000 0.803 270 L CB 1.006 43.042 42.059 -0.037 0.000 1.174 270 L HN 0.317 nan 8.230 nan 0.000 0.443 271 T N 3.359 117.832 114.554 -0.136 0.000 2.841 271 T HA 0.626 4.978 4.350 0.003 0.000 0.285 271 T C -0.677 173.889 174.700 -0.223 0.000 0.991 271 T CA -0.513 61.395 62.100 -0.321 0.000 0.966 271 T CB 1.563 70.275 68.868 -0.261 0.000 0.962 271 T HN 0.083 nan 8.240 nan 0.000 0.438 272 L N 2.688 123.747 121.223 -0.274 0.000 2.346 272 L HA 0.728 5.070 4.340 0.003 0.000 0.274 272 L C 0.085 176.922 176.870 -0.055 0.000 1.007 272 L CA -0.668 54.095 54.840 -0.129 0.000 0.818 272 L CB 1.794 43.789 42.059 -0.107 0.000 1.284 272 L HN 0.501 nan 8.230 nan 0.000 0.424 273 R N 1.575 122.112 120.500 0.062 0.000 2.673 273 R HA 0.227 4.568 4.340 0.003 0.000 0.281 273 R C -1.437 175.014 176.300 0.251 0.000 0.991 273 R CA -0.662 55.552 56.100 0.190 0.000 0.896 273 R CB 1.545 31.926 30.300 0.135 0.000 1.201 273 R HN 0.764 nan 8.270 nan 0.000 0.457 274 W N 6.962 128.379 121.300 0.195 0.000 2.429 274 W HA 0.055 4.717 4.660 0.002 0.000 0.431 274 W C -0.679 175.902 176.519 0.104 0.000 1.038 274 W CA 0.468 57.908 57.345 0.159 0.000 1.635 274 W CB 0.096 29.677 29.460 0.201 0.000 1.721 274 W HN 0.694 nan 8.180 nan 0.000 0.366 275 E N 0.000 120.129 120.200 -0.118 0.000 2.725 275 E HA 0.000 4.352 4.350 0.003 0.000 0.291 275 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 275 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440