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 1tvh_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 3.966 3.960 0.011 0.000 0.244 1 G C 0.000 174.756 174.900 -0.240 0.000 0.946 1 G CA 0.000 45.060 45.100 -0.066 0.000 0.502 2 S N 0.838 116.369 115.700 -0.282 0.000 2.584 2 S HA 0.642 5.119 4.470 0.011 0.000 0.273 2 S C -0.291 173.994 174.600 -0.525 0.000 1.311 2 S CA -0.322 57.719 58.200 -0.264 0.000 1.034 2 S CB 0.427 63.551 63.200 -0.126 0.000 0.939 2 S HN 0.344 nan 8.310 nan 0.000 0.513 3 H N 0.834 119.906 119.070 0.004 0.000 2.894 3 H HA 0.606 5.169 4.556 0.011 0.000 0.368 3 H C -0.713 174.617 175.328 0.003 0.000 1.181 3 H CA -0.746 55.286 56.048 -0.027 0.000 1.146 3 H CB 1.792 31.471 29.762 -0.138 0.000 1.839 3 H HN 0.677 nan 8.280 nan 0.000 0.557 4 S N 0.892 116.705 115.700 0.189 0.000 2.546 4 S HA 0.561 5.037 4.470 0.011 0.000 0.274 4 S C -0.678 174.042 174.600 0.199 0.000 1.121 4 S CA -0.975 57.334 58.200 0.183 0.000 0.887 4 S CB 2.645 65.971 63.200 0.211 0.000 1.094 4 S HN 0.614 nan 8.310 nan 0.000 0.474 5 M N 2.325 122.048 119.600 0.206 0.000 2.311 5 M HA 0.627 5.113 4.480 0.011 0.000 0.325 5 M C -1.400 175.044 176.300 0.239 0.000 1.061 5 M CA -0.355 55.091 55.300 0.244 0.000 0.957 5 M CB 1.505 34.271 32.600 0.277 0.000 1.646 5 M HN 0.888 nan 8.290 nan 0.000 0.434 6 R N 3.347 123.955 120.500 0.180 0.000 2.604 6 R HA 0.456 4.802 4.340 0.011 0.000 0.281 6 R C -2.057 174.087 176.300 -0.260 0.000 1.020 6 R CA -0.693 55.424 56.100 0.028 0.000 0.899 6 R CB 2.121 32.414 30.300 -0.012 0.000 1.205 6 R HN 0.639 nan 8.270 nan 0.000 0.450 7 Y N 1.591 121.705 120.300 -0.310 0.000 2.360 7 Y HA 0.486 5.042 4.550 0.010 0.000 0.337 7 Y C -0.439 174.965 175.900 -0.827 0.000 1.039 7 Y CA -0.504 57.286 58.100 -0.516 0.000 1.109 7 Y CB 1.330 39.422 38.460 -0.614 0.000 1.201 7 Y HN 0.374 nan 8.280 nan 0.000 0.458 8 F N 3.193 122.865 119.950 -0.465 0.000 2.529 8 F HA 0.594 5.127 4.527 0.010 0.000 0.320 8 F C -1.188 174.280 175.800 -0.553 0.000 1.118 8 F CA -1.191 56.630 58.000 -0.299 0.000 0.915 8 F CB 1.254 40.182 39.000 -0.119 0.000 1.161 8 F HN 0.216 nan 8.300 nan 0.000 0.445 9 F N 0.720 120.774 119.950 0.173 0.000 2.539 9 F HA 0.626 5.159 4.527 0.010 0.000 0.318 9 F C -0.230 175.674 175.800 0.174 0.000 1.135 9 F CA -0.765 57.309 58.000 0.122 0.000 0.915 9 F CB 2.537 41.718 39.000 0.302 0.000 1.176 9 F HN 0.237 nan 8.300 nan 0.000 0.440 10 T N 1.459 116.137 114.554 0.208 0.000 2.881 10 T HA 0.550 4.907 4.350 0.011 0.000 0.290 10 T C -1.011 173.850 174.700 0.268 0.000 1.000 10 T CA -0.871 61.343 62.100 0.191 0.000 0.978 10 T CB 1.724 70.636 68.868 0.072 0.000 0.997 10 T HN 0.566 nan 8.240 nan 0.000 0.443 11 S N 2.373 118.265 115.700 0.319 0.000 2.538 11 S HA 0.768 5.245 4.470 0.011 0.000 0.288 11 S C -1.248 173.479 174.600 0.211 0.000 1.108 11 S CA -0.542 57.886 58.200 0.380 0.000 0.971 11 S CB 1.101 64.698 63.200 0.661 0.000 1.041 11 S HN 0.468 nan 8.310 nan 0.000 0.483 12 V N 4.229 124.251 119.914 0.181 0.000 2.483 12 V HA 0.564 4.690 4.120 0.011 0.000 0.297 12 V C 0.310 176.475 176.094 0.118 0.000 1.027 12 V CA -0.750 61.621 62.300 0.119 0.000 0.855 12 V CB 1.611 33.477 31.823 0.071 0.000 0.995 12 V HN 1.050 nan 8.190 nan 0.000 0.424 13 S N 4.871 120.641 115.700 0.116 0.000 2.580 13 S HA 0.629 5.106 4.470 0.011 0.000 0.274 13 S C -0.062 174.579 174.600 0.068 0.000 1.329 13 S CA -0.686 57.578 58.200 0.107 0.000 1.036 13 S CB 0.713 63.998 63.200 0.140 0.000 0.919 13 S HN 0.794 nan 8.310 nan 0.000 0.515 14 R N 0.878 121.414 120.500 0.061 0.000 2.718 14 R HA 0.381 4.727 4.340 0.011 0.000 0.266 14 R C -3.271 173.052 176.300 0.039 0.000 1.776 14 R CA -1.459 54.664 56.100 0.039 0.000 1.567 14 R CB 0.336 30.657 30.300 0.034 0.000 1.336 14 R HN 0.387 nan 8.270 nan 0.000 0.619 15 P HA 0.120 nan 4.420 nan 0.000 0.267 15 P C 0.772 178.090 177.300 0.030 0.000 1.209 15 P CA 0.638 63.764 63.100 0.042 0.000 0.763 15 P CB 1.098 32.829 31.700 0.051 0.000 0.816 16 G N 3.247 112.064 108.800 0.028 0.000 2.143 16 G HA2 -0.295 3.672 3.960 0.011 0.000 0.249 16 G HA3 -0.295 3.672 3.960 0.011 0.000 0.249 16 G C 0.582 175.494 174.900 0.019 0.000 0.981 16 G CA -0.287 44.825 45.100 0.021 0.000 0.665 16 G HN 0.562 nan 8.290 nan 0.000 0.528 17 R N -0.518 119.995 120.500 0.022 0.000 2.642 17 R HA 0.498 4.844 4.340 0.011 0.000 0.435 17 R C 1.201 177.516 176.300 0.026 0.000 1.046 17 R CA 0.562 56.674 56.100 0.020 0.000 1.103 17 R CB 0.654 30.964 30.300 0.017 0.000 1.425 17 R HN 1.523 nan 8.270 nan 0.000 0.586 18 G N 1.209 110.026 108.800 0.028 0.000 2.545 18 G HA2 -0.268 3.698 3.960 0.011 0.000 0.216 18 G HA3 -0.268 3.698 3.960 0.011 0.000 0.216 18 G C -0.832 174.094 174.900 0.043 0.000 1.314 18 G CA -0.825 44.295 45.100 0.033 0.000 0.906 18 G HN 0.265 nan 8.290 nan 0.000 0.563 19 E N 1.886 122.115 120.200 0.048 0.000 2.415 19 E HA 0.430 4.786 4.350 0.011 0.000 0.262 19 E C -2.069 174.581 176.600 0.082 0.000 1.038 19 E CA -0.548 55.890 56.400 0.062 0.000 0.921 19 E CB 0.219 29.957 29.700 0.063 0.000 0.950 19 E HN 0.419 nan 8.360 nan 0.000 0.438 20 P HA -0.034 nan 4.420 nan 0.000 0.266 20 P C -0.672 176.729 177.300 0.168 0.000 1.195 20 P CA -0.022 63.158 63.100 0.134 0.000 0.768 20 P CB 0.495 32.291 31.700 0.160 0.000 0.838 21 R N 2.992 123.586 120.500 0.156 0.000 2.543 21 R HA 0.407 4.754 4.340 0.011 0.000 0.277 21 R C -1.273 175.195 176.300 0.280 0.000 1.074 21 R CA 0.167 56.367 56.100 0.166 0.000 1.076 21 R CB -0.264 30.093 30.300 0.095 0.000 0.993 21 R HN 0.373 nan 8.270 nan 0.000 0.459 22 F N 5.541 125.570 119.950 0.133 0.000 2.539 22 F HA 0.566 5.099 4.527 0.010 0.000 0.318 22 F C -1.458 174.458 175.800 0.193 0.000 1.135 22 F CA -1.013 57.110 58.000 0.205 0.000 0.915 22 F CB 1.108 40.262 39.000 0.257 0.000 1.176 22 F HN 0.428 nan 8.300 nan 0.000 0.440 23 I N 5.300 125.541 120.570 -0.548 0.000 2.533 23 I HA 0.722 4.898 4.170 0.011 0.000 0.290 23 I C -0.931 174.833 176.117 -0.588 0.000 1.056 23 I CA -0.775 60.260 61.300 -0.441 0.000 1.057 23 I CB 2.054 39.940 38.000 -0.190 0.000 1.240 23 I HN 0.776 nan 8.210 nan 0.000 0.423 24 A N 6.151 128.728 122.820 -0.405 0.000 2.356 24 A HA 0.897 5.224 4.320 0.011 0.000 0.310 24 A C -0.941 176.494 177.584 -0.248 0.000 1.075 24 A CA -0.591 51.212 52.037 -0.389 0.000 0.746 24 A CB 1.646 20.520 19.000 -0.209 0.000 1.221 24 A HN 0.608 nan 8.150 nan 0.000 0.443 25 V N -0.360 119.400 119.914 -0.257 0.000 2.876 25 V HA 0.999 5.126 4.120 0.011 0.000 0.312 25 V C 0.048 176.068 176.094 -0.122 0.000 1.085 25 V CA -0.117 62.087 62.300 -0.160 0.000 0.945 25 V CB 1.514 33.292 31.823 -0.075 0.000 1.017 25 V HN 1.509 nan 8.190 nan 0.000 0.428 26 G N 1.816 110.399 108.800 -0.362 0.000 2.495 26 G HA2 0.719 4.686 3.960 0.011 0.000 0.318 26 G HA3 0.719 4.686 3.960 0.011 0.000 0.318 26 G C -2.057 172.630 174.900 -0.355 0.000 1.257 26 G CA -0.682 44.072 45.100 -0.577 0.000 0.962 26 G HN 0.690 nan 8.290 nan 0.000 0.483 27 Y N 0.141 120.508 120.300 0.111 0.000 2.499 27 Y HA 0.530 5.087 4.550 0.011 0.000 0.347 27 Y C -0.129 176.049 175.900 0.463 0.000 0.987 27 Y CA -0.758 57.575 58.100 0.389 0.000 1.044 27 Y CB 2.924 41.578 38.460 0.324 0.000 1.245 27 Y HN 0.376 nan 8.280 nan 0.000 0.461 28 V N 4.300 124.561 119.914 0.578 0.000 2.384 28 V HA 0.299 4.425 4.120 0.011 0.000 0.287 28 V C -0.231 176.091 176.094 0.379 0.000 1.020 28 V CA -0.698 61.803 62.300 0.335 0.000 0.850 28 V CB 0.889 32.775 31.823 0.105 0.000 0.987 28 V HN 0.986 nan 8.190 nan 0.000 0.436 29 D N 3.299 123.889 120.400 0.318 0.000 3.685 29 D HA -0.225 4.421 4.640 0.011 0.000 0.152 29 D C 0.425 176.912 176.300 0.311 0.000 0.966 29 D CA 1.714 55.877 54.000 0.273 0.000 1.085 29 D CB -0.315 40.662 40.800 0.295 0.000 0.521 29 D HN 0.721 nan 8.370 nan 0.000 0.543 30 D N 0.868 121.468 120.400 0.332 0.000 2.491 30 D HA 0.158 4.805 4.640 0.011 0.000 0.228 30 D C -0.267 176.475 176.300 0.737 0.000 1.183 30 D CA 0.414 54.651 54.000 0.396 0.000 0.827 30 D CB 0.214 41.063 40.800 0.082 0.000 0.989 30 D HN 0.027 nan 8.370 nan 0.000 0.494 31 T N 0.915 115.894 114.554 0.709 0.000 2.815 31 T HA 0.163 4.519 4.350 0.011 0.000 0.289 31 T C -0.094 174.779 174.700 0.289 0.000 1.000 31 T CA -0.573 61.836 62.100 0.516 0.000 0.958 31 T CB 2.591 71.752 68.868 0.487 0.000 0.944 31 T HN -0.013 nan 8.240 nan 0.000 0.442 32 Q N 2.559 122.276 119.800 -0.138 0.000 2.327 32 Q HA 0.340 4.687 4.340 0.011 0.000 0.254 32 Q C -0.239 175.646 176.000 -0.192 0.000 0.952 32 Q CA -0.239 55.166 55.803 -0.662 0.000 0.884 32 Q CB 0.395 28.590 28.738 -0.905 0.000 1.224 32 Q HN 0.809 nan 8.270 nan 0.000 0.422 33 F N 1.855 121.578 119.950 -0.378 0.000 2.876 33 F HA 0.318 4.851 4.527 0.011 0.000 0.344 33 F C -0.677 174.963 175.800 -0.266 0.000 1.029 33 F CA -0.397 57.348 58.000 -0.425 0.000 1.154 33 F CB 0.293 38.900 39.000 -0.656 0.000 1.040 33 F HN 0.195 nan 8.300 nan 0.000 0.576 34 V N 0.514 119.979 119.914 -0.748 0.000 3.114 34 V HA 0.902 5.028 4.120 0.011 0.000 0.308 34 V C -0.946 174.983 176.094 -0.276 0.000 1.168 34 V CA -1.201 60.868 62.300 -0.385 0.000 1.015 34 V CB 1.926 33.560 31.823 -0.315 0.000 1.050 34 V HN 0.559 nan 8.190 nan 0.000 0.433 35 R N 1.494 121.934 120.500 -0.100 0.000 2.739 35 R HA 0.870 5.216 4.340 0.011 0.000 0.271 35 R C -1.995 174.361 176.300 0.094 0.000 1.010 35 R CA -0.618 55.442 56.100 -0.065 0.000 0.897 35 R CB 1.917 32.151 30.300 -0.110 0.000 1.236 35 R HN 0.917 nan 8.270 nan 0.000 0.466 36 F N 1.166 121.070 119.950 -0.077 0.000 2.581 36 F HA 0.501 5.034 4.527 0.010 0.000 0.311 36 F C -1.734 174.040 175.800 -0.044 0.000 1.113 36 F CA -0.679 57.314 58.000 -0.012 0.000 0.935 36 F CB 2.423 41.474 39.000 0.085 0.000 1.232 36 F HN 0.763 nan 8.300 nan 0.000 0.445 37 D N 3.133 123.087 120.400 -0.743 0.000 2.757 37 D HA 0.232 4.878 4.640 0.011 0.000 0.249 37 D C 0.181 176.066 176.300 -0.692 0.000 1.168 37 D CA -0.208 53.506 54.000 -0.477 0.000 0.870 37 D CB 2.405 43.031 40.800 -0.290 0.000 1.411 37 D HN 0.467 nan 8.370 nan 0.000 0.525 38 S N 2.247 117.806 115.700 -0.235 0.000 2.400 38 S HA -0.147 4.329 4.470 0.011 0.000 0.232 38 S C 0.813 175.375 174.600 -0.064 0.000 1.025 38 S CA 1.178 59.374 58.200 -0.007 0.000 0.993 38 S CB 0.016 63.381 63.200 0.274 0.000 0.808 38 S HN 0.505 nan 8.310 nan 0.000 0.478 39 D N 0.829 121.181 120.400 -0.080 0.000 2.340 39 D HA 0.326 4.972 4.640 0.011 0.000 0.220 39 D C 0.501 176.748 176.300 -0.089 0.000 1.039 39 D CA 0.273 54.239 54.000 -0.057 0.000 0.866 39 D CB 0.110 40.889 40.800 -0.035 0.000 0.913 39 D HN 0.398 nan 8.370 nan 0.000 0.523 40 A N 0.228 122.953 122.820 -0.157 0.000 2.287 40 A HA 0.597 4.923 4.320 0.011 0.000 0.273 40 A C 1.522 179.043 177.584 -0.104 0.000 1.091 40 A CA 0.196 52.151 52.037 -0.138 0.000 0.817 40 A CB 0.658 19.551 19.000 -0.180 0.000 1.069 40 A HN 0.116 nan 8.150 nan 0.000 0.492 41 A N 0.288 123.063 122.820 -0.075 0.000 1.968 41 A HA -0.004 4.322 4.320 0.011 0.000 0.217 41 A C 2.383 179.946 177.584 -0.036 0.000 1.169 41 A CA 2.142 54.152 52.037 -0.046 0.000 0.638 41 A CB -0.979 17.998 19.000 -0.038 0.000 0.812 41 A HN 1.627 nan 8.150 nan 0.000 0.446 42 S N -1.568 114.102 115.700 -0.050 0.000 2.383 42 S HA -0.169 4.307 4.470 0.011 0.000 0.227 42 S C 0.944 175.561 174.600 0.028 0.000 1.026 42 S CA 1.255 59.442 58.200 -0.021 0.000 0.981 42 S CB -0.302 62.876 63.200 -0.037 0.000 0.818 42 S HN 0.528 nan 8.310 nan 0.000 0.472 43 Q N 0.273 120.087 119.800 0.023 0.000 2.481 43 Q HA -0.127 4.220 4.340 0.011 0.000 0.272 43 Q C -0.826 175.401 176.000 0.377 0.000 1.157 43 Q CA 0.967 56.882 55.803 0.186 0.000 0.935 43 Q CB -1.374 27.467 28.738 0.172 0.000 1.338 43 Q HN 0.646 nan 8.270 nan 0.000 0.494 44 R N -0.176 120.509 120.500 0.309 0.000 2.750 44 R HA 0.521 4.867 4.340 0.011 0.000 0.281 44 R C 0.259 176.834 176.300 0.459 0.000 0.972 44 R CA -1.309 54.988 56.100 0.328 0.000 0.912 44 R CB 0.869 31.259 30.300 0.149 0.000 1.187 44 R HN 0.147 nan 8.270 nan 0.000 0.464 45 M N 1.988 121.853 119.600 0.442 0.000 2.269 45 M HA 0.052 4.539 4.480 0.011 0.000 0.350 45 M C -0.456 176.041 176.300 0.328 0.000 1.429 45 M CA 1.223 56.772 55.300 0.415 0.000 1.063 45 M CB 0.239 33.052 32.600 0.354 0.000 1.841 45 M HN 0.382 nan 8.290 nan 0.000 0.455 46 E N 6.472 126.780 120.200 0.181 0.000 2.277 46 E HA 0.539 4.895 4.350 0.011 0.000 0.266 46 E C -2.564 173.993 176.600 -0.073 0.000 0.901 46 E CA -2.171 54.176 56.400 -0.089 0.000 0.782 46 E CB 1.418 31.053 29.700 -0.109 0.000 1.228 46 E HN 0.455 nan 8.360 nan 0.000 0.424 47 P HA 0.166 nan 4.420 nan 0.000 0.275 47 P C -0.284 176.924 177.300 -0.153 0.000 1.227 47 P CA -0.332 62.694 63.100 -0.122 0.000 0.781 47 P CB 0.935 32.481 31.700 -0.257 0.000 0.906 48 R N 0.893 121.293 120.500 -0.166 0.000 2.566 48 R HA 0.525 4.872 4.340 0.011 0.000 0.388 48 R C -0.102 176.064 176.300 -0.224 0.000 0.989 48 R CA -0.307 55.679 56.100 -0.191 0.000 1.164 48 R CB 0.701 30.877 30.300 -0.206 0.000 1.459 48 R HN 0.563 nan 8.270 nan 0.000 0.553 49 A N 1.173 123.798 122.820 -0.325 0.000 2.488 49 A HA 0.576 4.902 4.320 0.011 0.000 0.298 49 A C -2.158 175.129 177.584 -0.495 0.000 1.044 49 A CA -1.157 50.602 52.037 -0.464 0.000 0.693 49 A CB 1.889 20.361 19.000 -0.880 0.000 1.272 49 A HN -0.185 nan 8.150 nan 0.000 0.402 50 P HA -0.155 nan 4.420 nan 0.000 0.217 50 P C 1.249 178.505 177.300 -0.073 0.000 1.148 50 P CA 1.545 64.573 63.100 -0.121 0.000 0.828 50 P CB -0.156 31.548 31.700 0.006 0.000 0.783 51 W N -0.923 120.392 121.300 0.025 0.000 2.800 51 W HA 0.116 4.782 4.660 0.010 0.000 0.249 51 W C 1.286 177.830 176.519 0.042 0.000 1.294 51 W CA -0.212 57.148 57.345 0.025 0.000 1.402 51 W CB -1.385 28.076 29.460 0.002 0.000 1.126 51 W HN -0.121 nan 8.180 nan 0.000 0.652 52 I N 1.633 122.026 120.570 -0.296 0.000 3.419 52 I HA -0.029 4.147 4.170 0.011 0.000 0.286 52 I C 2.077 178.279 176.117 0.142 0.000 1.268 52 I CA 0.898 62.137 61.300 -0.102 0.000 1.414 52 I CB -0.301 37.581 38.000 -0.198 0.000 1.074 52 I HN -0.138 nan 8.210 nan 0.000 0.457 53 E N 0.227 120.481 120.200 0.091 0.000 2.268 53 E HA -0.249 4.108 4.350 0.011 0.000 0.195 53 E C 1.831 178.545 176.600 0.191 0.000 0.995 53 E CA 1.037 57.517 56.400 0.132 0.000 0.836 53 E CB -0.062 29.643 29.700 0.008 0.000 0.763 53 E HN 0.695 nan 8.360 nan 0.000 0.491 54 Q N 0.846 120.741 119.800 0.159 0.000 2.436 54 Q HA -0.022 4.324 4.340 0.011 0.000 0.209 54 Q C 0.119 176.215 176.000 0.161 0.000 0.965 54 Q CA 0.448 56.340 55.803 0.147 0.000 0.910 54 Q CB 0.016 28.829 28.738 0.124 0.000 0.980 54 Q HN 0.032 nan 8.270 nan 0.000 0.491 55 E N 1.986 122.269 120.200 0.139 0.000 2.442 55 E HA 0.114 4.470 4.350 0.011 0.000 0.262 55 E C 0.303 177.050 176.600 0.245 0.000 1.004 55 E CA 0.652 57.059 56.400 0.012 0.000 0.928 55 E CB 0.572 29.858 29.700 -0.689 0.000 0.937 55 E HN 0.366 nan 8.360 nan 0.000 0.446 56 G N 2.735 111.658 108.800 0.205 0.000 2.588 56 G HA2 0.178 4.145 3.960 0.011 0.000 0.281 56 G HA3 0.178 4.145 3.960 0.011 0.000 0.281 56 G C -1.411 173.699 174.900 0.349 0.000 1.236 56 G CA -0.854 44.401 45.100 0.258 0.000 0.969 56 G HN 0.326 nan 8.290 nan 0.000 0.504 57 P HA -0.061 nan 4.420 nan 0.000 0.222 57 P C 0.894 178.339 177.300 0.241 0.000 1.147 57 P CA 1.047 64.338 63.100 0.318 0.000 0.790 57 P CB 0.383 32.206 31.700 0.204 0.000 0.780 58 E N -0.855 119.451 120.200 0.178 0.000 2.153 58 E HA -0.183 4.174 4.350 0.011 0.000 0.194 58 E C 2.073 178.716 176.600 0.072 0.000 0.988 58 E CA 0.941 57.412 56.400 0.118 0.000 0.811 58 E CB -1.041 28.724 29.700 0.108 0.000 0.746 58 E HN 0.345 nan 8.360 nan 0.000 0.466 59 Y N -0.578 119.685 120.300 -0.061 0.000 2.089 59 Y HA -0.258 4.298 4.550 0.011 0.000 0.282 59 Y C 1.639 177.334 175.900 -0.342 0.000 1.139 59 Y CA 1.767 59.706 58.100 -0.269 0.000 1.123 59 Y CB -0.328 37.877 38.460 -0.425 0.000 0.980 59 Y HN 0.058 nan 8.280 nan 0.000 0.493 60 W N 0.762 122.239 121.300 0.295 0.000 2.358 60 W HA -0.176 4.491 4.660 0.010 0.000 0.303 60 W C 2.105 178.649 176.519 0.041 0.000 1.208 60 W CA 1.135 58.582 57.345 0.170 0.000 1.274 60 W CB -0.495 29.073 29.460 0.180 0.000 1.138 60 W HN 0.089 nan 8.180 nan 0.000 0.515 61 D N -0.603 119.924 120.400 0.212 0.000 2.144 61 D HA -0.093 4.554 4.640 0.011 0.000 0.200 61 D C 2.405 178.710 176.300 0.008 0.000 0.978 61 D CA 1.748 55.813 54.000 0.109 0.000 0.833 61 D CB -1.019 39.839 40.800 0.096 0.000 0.961 61 D HN 0.195 nan 8.370 nan 0.000 0.470 62 G N 0.743 109.504 108.800 -0.065 0.000 2.402 62 G HA2 -0.200 3.766 3.960 0.011 0.000 0.216 62 G HA3 -0.200 3.766 3.960 0.011 0.000 0.216 62 G C 1.523 176.299 174.900 -0.205 0.000 1.162 62 G CA 0.353 45.368 45.100 -0.142 0.000 0.777 62 G HN 0.125 nan 8.290 nan 0.000 0.539 63 E N 0.555 120.577 120.200 -0.297 0.000 2.152 63 E HA -0.064 4.293 4.350 0.011 0.000 0.192 63 E C 2.751 179.258 176.600 -0.156 0.000 0.983 63 E CA 1.078 57.298 56.400 -0.299 0.000 0.818 63 E CB -0.677 28.759 29.700 -0.440 0.000 0.758 63 E HN 0.304 nan 8.360 nan 0.000 0.467 64 T N 1.402 115.923 114.554 -0.054 0.000 2.708 64 T HA -0.183 4.173 4.350 0.011 0.000 0.266 64 T C 1.937 176.557 174.700 -0.134 0.000 1.037 64 T CA 1.609 63.679 62.100 -0.049 0.000 1.146 64 T CB -0.115 68.797 68.868 0.074 0.000 0.865 64 T HN 0.195 nan 8.240 nan 0.000 0.435 65 R N 1.202 121.644 120.500 -0.097 0.000 2.073 65 R HA -0.095 4.251 4.340 0.011 0.000 0.234 65 R C 2.211 178.434 176.300 -0.129 0.000 1.134 65 R CA 1.589 57.628 56.100 -0.101 0.000 0.952 65 R CB -0.119 30.137 30.300 -0.073 0.000 0.850 65 R HN 0.291 nan 8.270 nan 0.000 0.433 66 K N -0.063 120.256 120.400 -0.135 0.000 2.097 66 K HA -0.088 4.238 4.320 0.011 0.000 0.206 66 K C 1.976 178.529 176.600 -0.077 0.000 1.049 66 K CA 1.312 57.538 56.287 -0.101 0.000 0.933 66 K CB -0.141 32.283 32.500 -0.128 0.000 0.717 66 K HN 0.051 nan 8.250 nan 0.000 0.442 67 V N 1.341 121.136 119.914 -0.198 0.000 2.591 67 V HA -0.175 3.952 4.120 0.011 0.000 0.249 67 V C 1.589 177.484 176.094 -0.332 0.000 1.053 67 V CA 1.584 63.751 62.300 -0.223 0.000 1.068 67 V CB -0.118 31.544 31.823 -0.269 0.000 0.689 67 V HN 0.222 nan 8.190 nan 0.000 0.462 68 K N 0.060 120.208 120.400 -0.420 0.000 2.211 68 K HA -0.018 4.309 4.320 0.011 0.000 0.203 68 K C 2.152 178.585 176.600 -0.279 0.000 1.050 68 K CA 1.260 57.320 56.287 -0.379 0.000 0.945 68 K CB -0.279 32.075 32.500 -0.243 0.000 0.732 68 K HN 0.541 nan 8.250 nan 0.000 0.451 69 A N 0.702 123.400 122.820 -0.202 0.000 1.897 69 A HA -0.145 4.182 4.320 0.011 0.000 0.215 69 A C 1.601 179.048 177.584 -0.228 0.000 1.181 69 A CA 1.264 53.195 52.037 -0.177 0.000 0.620 69 A CB -0.605 18.314 19.000 -0.134 0.000 0.821 69 A HN 0.229 nan 8.150 nan 0.000 0.443 70 H N -0.453 118.398 119.070 -0.365 0.000 2.352 70 H HA -0.113 4.449 4.556 0.011 0.000 0.299 70 H C 2.617 177.501 175.328 -0.741 0.000 1.097 70 H CA 1.783 57.541 56.048 -0.482 0.000 1.311 70 H CB -0.224 29.262 29.762 -0.460 0.000 1.377 70 H HN 0.501 nan 8.280 nan 0.000 0.504 71 S N -0.358 114.783 115.700 -0.931 0.000 2.370 71 S HA -0.243 4.233 4.470 0.011 0.000 0.226 71 S C 2.203 176.511 174.600 -0.487 0.000 1.033 71 S CA 1.641 59.065 58.200 -1.293 0.000 1.011 71 S CB -0.156 62.380 63.200 -1.108 0.000 0.852 71 S HN 0.535 nan 8.310 nan 0.000 0.457 72 Q N 0.278 119.887 119.800 -0.318 0.000 2.079 72 Q HA -0.095 4.251 4.340 0.011 0.000 0.200 72 Q C 1.976 177.914 176.000 -0.103 0.000 0.974 72 Q CA 2.123 57.830 55.803 -0.160 0.000 0.840 72 Q CB -1.049 27.608 28.738 -0.136 0.000 0.898 72 Q HN 0.564 nan 8.270 nan 0.000 0.430 73 T N 0.496 114.974 114.554 -0.127 0.000 2.788 73 T HA -0.123 4.233 4.350 0.011 0.000 0.268 73 T C 1.578 176.343 174.700 0.107 0.000 1.044 73 T CA 1.491 63.568 62.100 -0.038 0.000 1.139 73 T CB -0.358 68.457 68.868 -0.089 0.000 0.867 73 T HN 0.526 nan 8.240 nan 0.000 0.454 74 H N 0.330 119.379 119.070 -0.034 0.000 2.423 74 H HA 0.099 4.662 4.556 0.012 0.000 0.297 74 H C 2.695 178.048 175.328 0.041 0.000 1.075 74 H CA 0.562 56.647 56.048 0.061 0.000 1.342 74 H CB 0.197 30.034 29.762 0.125 0.000 1.395 74 H HN 0.195 nan 8.280 nan 0.000 0.530 75 R N 0.252 120.828 120.500 0.126 0.000 2.081 75 R HA -0.109 4.237 4.340 0.011 0.000 0.235 75 R C 2.376 178.697 176.300 0.035 0.000 1.131 75 R CA 1.143 57.286 56.100 0.071 0.000 0.960 75 R CB -0.180 30.137 30.300 0.028 0.000 0.856 75 R HN 0.114 nan 8.270 nan 0.000 0.436 76 V N 1.530 121.453 119.914 0.016 0.000 2.261 76 V HA -0.253 3.873 4.120 0.011 0.000 0.246 76 V C 1.603 177.668 176.094 -0.048 0.000 1.047 76 V CA 1.981 64.270 62.300 -0.019 0.000 1.015 76 V CB -0.484 31.323 31.823 -0.026 0.000 0.642 76 V HN 0.258 nan 8.190 nan 0.000 0.446 77 D N 0.179 120.568 120.400 -0.018 0.000 2.149 77 D HA -0.195 4.451 4.640 0.011 0.000 0.194 77 D C 2.113 178.326 176.300 -0.145 0.000 1.001 77 D CA 1.381 55.336 54.000 -0.076 0.000 0.849 77 D CB -0.395 40.438 40.800 0.054 0.000 0.939 77 D HN 0.342 nan 8.370 nan 0.000 0.449 78 L N 0.427 121.621 121.223 -0.048 0.000 2.012 78 L HA -0.134 4.213 4.340 0.011 0.000 0.210 78 L C 2.609 179.432 176.870 -0.079 0.000 1.073 78 L CA 1.569 56.393 54.840 -0.027 0.000 0.748 78 L CB -0.760 41.343 42.059 0.073 0.000 0.891 78 L HN 0.114 nan 8.230 nan 0.000 0.431 79 G N -1.109 107.645 108.800 -0.076 0.000 2.446 79 G HA2 -0.259 3.708 3.960 0.011 0.000 0.217 79 G HA3 -0.259 3.708 3.960 0.011 0.000 0.217 79 G C 1.573 176.359 174.900 -0.190 0.000 1.168 79 G CA 1.390 46.432 45.100 -0.097 0.000 0.771 79 G HN 0.299 nan 8.290 nan 0.000 0.551 80 T N 1.223 115.607 114.554 -0.284 0.000 2.737 80 T HA 0.004 4.360 4.350 0.011 0.000 0.265 80 T C 2.473 176.734 174.700 -0.732 0.000 1.038 80 T CA 0.885 62.677 62.100 -0.513 0.000 1.144 80 T CB -0.209 68.318 68.868 -0.569 0.000 0.866 80 T HN 0.140 nan 8.240 nan 0.000 0.434 81 L N 0.530 121.389 121.223 -0.606 0.000 2.042 81 L HA -0.108 4.239 4.340 0.011 0.000 0.210 81 L C 2.931 179.686 176.870 -0.191 0.000 1.076 81 L CA 1.374 55.903 54.840 -0.518 0.000 0.749 81 L CB -0.495 40.982 42.059 -0.970 0.000 0.893 81 L HN 0.136 nan 8.230 nan 0.000 0.432 82 R N -0.165 120.234 120.500 -0.168 0.000 2.103 82 R HA -0.164 4.182 4.340 0.011 0.000 0.242 82 R C 2.296 178.588 176.300 -0.013 0.000 1.142 82 R CA 1.504 57.567 56.100 -0.062 0.000 0.960 82 R CB -0.828 29.436 30.300 -0.059 0.000 0.858 82 R HN 0.504 nan 8.270 nan 0.000 0.439 83 G N 0.075 108.825 108.800 -0.084 0.000 2.404 83 G HA2 -0.245 3.722 3.960 0.011 0.000 0.215 83 G HA3 -0.245 3.722 3.960 0.011 0.000 0.215 83 G C 1.017 175.949 174.900 0.055 0.000 1.174 83 G CA 0.380 45.458 45.100 -0.038 0.000 0.780 83 G HN 0.215 nan 8.290 nan 0.000 0.537 84 Y N -0.004 120.227 120.300 -0.115 0.000 2.207 84 Y HA -0.046 4.510 4.550 0.011 0.000 0.287 84 Y C 2.054 177.787 175.900 -0.279 0.000 1.156 84 Y CA 0.153 58.107 58.100 -0.242 0.000 1.182 84 Y CB -0.738 37.491 38.460 -0.384 0.000 0.979 84 Y HN 0.336 nan 8.280 nan 0.000 0.521 85 Y N -0.500 119.879 120.300 0.133 0.000 2.468 85 Y HA 0.144 4.698 4.550 0.007 0.000 0.268 85 Y C 0.857 176.794 175.900 0.062 0.000 1.177 85 Y CA -0.383 57.778 58.100 0.102 0.000 1.265 85 Y CB -0.442 38.102 38.460 0.141 0.000 1.103 85 Y HN 0.025 nan 8.280 nan 0.000 0.522 86 N N 1.931 120.721 118.700 0.150 0.000 2.699 86 N HA -0.243 4.503 4.740 0.011 0.000 0.256 86 N C -0.887 174.680 175.510 0.096 0.000 0.993 86 N CA 0.605 53.711 53.050 0.094 0.000 0.759 86 N CB -0.712 37.819 38.487 0.074 0.000 0.906 86 N HN 0.509 nan 8.380 nan 0.000 0.541 87 Q N -0.411 119.441 119.800 0.087 0.000 2.215 87 Q HA 0.523 4.870 4.340 0.011 0.000 0.256 87 Q C 0.404 176.444 176.000 0.066 0.000 0.972 87 Q CA -0.644 55.204 55.803 0.074 0.000 0.889 87 Q CB 1.305 30.048 28.738 0.007 0.000 1.281 87 Q HN 0.501 nan 8.270 nan 0.000 0.456 88 S N -0.288 115.468 115.700 0.094 0.000 2.645 88 S HA 0.112 4.589 4.470 0.011 0.000 0.266 88 S C 0.652 175.311 174.600 0.098 0.000 1.258 88 S CA -0.544 57.705 58.200 0.082 0.000 0.990 88 S CB 1.108 64.354 63.200 0.076 0.000 0.967 88 S HN 0.742 nan 8.310 nan 0.000 0.556 89 E N 0.149 120.393 120.200 0.073 0.000 2.427 89 E HA 0.043 4.400 4.350 0.011 0.000 0.196 89 E C 1.061 177.707 176.600 0.078 0.000 1.028 89 E CA 0.626 57.068 56.400 0.071 0.000 0.864 89 E CB -0.074 29.654 29.700 0.047 0.000 0.813 89 E HN 0.769 nan 8.360 nan 0.000 0.514 90 A N 0.587 123.451 122.820 0.073 0.000 2.630 90 A HA 0.410 4.736 4.320 0.011 0.000 0.290 90 A C 0.409 178.014 177.584 0.036 0.000 1.267 90 A CA 0.073 52.139 52.037 0.049 0.000 0.950 90 A CB 0.626 19.646 19.000 0.034 0.000 1.144 90 A HN 0.118 nan 8.150 nan 0.000 0.527 91 G N -0.652 108.181 108.800 0.055 0.000 2.542 91 G HA2 0.458 4.425 3.960 0.011 0.000 0.311 91 G HA3 0.458 4.425 3.960 0.011 0.000 0.311 91 G C -0.413 174.429 174.900 -0.095 0.000 1.298 91 G CA -0.172 44.907 45.100 -0.035 0.000 0.973 91 G HN 0.278 nan 8.290 nan 0.000 0.487 92 S N 0.744 116.321 115.700 -0.206 0.000 2.545 92 S HA 0.448 4.925 4.470 0.011 0.000 0.275 92 S C -0.251 174.054 174.600 -0.491 0.000 1.299 92 S CA -0.550 57.533 58.200 -0.194 0.000 1.048 92 S CB 0.168 63.301 63.200 -0.111 0.000 0.938 92 S HN 0.554 nan 8.310 nan 0.000 0.496 93 H N 2.050 121.122 119.070 0.004 0.000 2.731 93 H HA 0.479 5.040 4.556 0.009 0.000 0.368 93 H C -0.607 174.720 175.328 -0.002 0.000 1.168 93 H CA -0.587 55.439 56.048 -0.036 0.000 1.181 93 H CB 1.973 31.771 29.762 0.060 0.000 1.743 93 H HN 0.551 nan 8.280 nan 0.000 0.547 94 T N 2.168 116.745 114.554 0.038 0.000 2.841 94 T HA 0.358 4.714 4.350 0.011 0.000 0.285 94 T C -0.089 174.676 174.700 0.108 0.000 0.991 94 T CA -0.782 61.348 62.100 0.049 0.000 0.966 94 T CB 1.132 69.989 68.868 -0.019 0.000 0.962 94 T HN 0.418 nan 8.240 nan 0.000 0.438 95 V N 1.950 121.917 119.914 0.088 0.000 2.513 95 V HA 0.746 4.873 4.120 0.011 0.000 0.299 95 V C -0.701 175.293 176.094 -0.166 0.000 1.035 95 V CA -0.923 61.337 62.300 -0.065 0.000 0.889 95 V CB 1.577 33.256 31.823 -0.241 0.000 0.988 95 V HN 0.854 nan 8.190 nan 0.000 0.440 96 Q N 2.752 122.405 119.800 -0.245 0.000 2.372 96 Q HA 0.680 5.026 4.340 0.011 0.000 0.273 96 Q C -0.984 174.920 176.000 -0.159 0.000 1.078 96 Q CA -0.721 55.039 55.803 -0.070 0.000 0.806 96 Q CB 3.380 32.146 28.738 0.046 0.000 1.332 96 Q HN 0.844 nan 8.270 nan 0.000 0.435 97 R N 2.874 123.452 120.500 0.131 0.000 2.604 97 R HA 0.666 5.013 4.340 0.011 0.000 0.281 97 R C -1.681 174.814 176.300 0.324 0.000 1.020 97 R CA -0.440 55.801 56.100 0.236 0.000 0.899 97 R CB 1.465 31.981 30.300 0.360 0.000 1.205 97 R HN 0.805 nan 8.270 nan 0.000 0.450 98 M N 2.719 122.443 119.600 0.206 0.000 2.433 98 M HA 0.541 5.028 4.480 0.011 0.000 0.290 98 M C -1.755 174.618 176.300 0.121 0.000 1.173 98 M CA -1.006 54.301 55.300 0.011 0.000 0.905 98 M CB 2.265 34.761 32.600 -0.172 0.000 1.692 98 M HN 0.591 nan 8.290 nan 0.000 0.462 99 Y N -0.459 119.912 120.300 0.119 0.000 2.638 99 Y HA 1.006 5.562 4.550 0.010 0.000 0.335 99 Y C -0.434 175.632 175.900 0.276 0.000 1.155 99 Y CA -0.368 57.864 58.100 0.220 0.000 1.046 99 Y CB 1.136 39.649 38.460 0.089 0.000 1.303 99 Y HN 1.217 nan 8.280 nan 0.000 0.460 100 G N -0.696 108.324 108.800 0.366 0.000 2.351 100 G HA2 0.470 4.436 3.960 0.011 0.000 0.279 100 G HA3 0.470 4.436 3.960 0.011 0.000 0.279 100 G C -1.574 173.012 174.900 -0.522 0.000 1.297 100 G CA -0.376 44.791 45.100 0.112 0.000 0.886 100 G HN 1.746 nan 8.290 nan 0.000 0.493 101 c N -1.097 117.337 118.600 -0.278 0.000 3.086 101 c HA 0.894 5.471 4.570 0.011 0.000 0.311 101 c C -1.470 172.598 174.090 -0.037 0.000 1.260 101 c CA -1.155 55.041 56.329 -0.221 0.000 1.426 101 c CB 1.573 44.115 42.510 0.053 0.000 1.826 101 c HN 0.779 nan 8.230 nan 0.000 0.474 102 D N 0.715 121.086 120.400 -0.048 0.000 2.342 102 D HA 0.737 5.384 4.640 0.011 0.000 0.243 102 D C -0.223 176.039 176.300 -0.063 0.000 1.019 102 D CA -0.135 53.874 54.000 0.014 0.000 0.864 102 D CB 2.141 42.965 40.800 0.039 0.000 1.315 102 D HN 0.975 nan 8.370 nan 0.000 0.468 103 V N -1.730 118.195 119.914 0.018 0.000 3.001 103 V HA 0.973 5.099 4.120 0.011 0.000 0.314 103 V C 0.582 176.727 176.094 0.085 0.000 1.099 103 V CA -0.887 61.449 62.300 0.060 0.000 0.989 103 V CB 1.494 33.392 31.823 0.124 0.000 1.040 103 V HN 0.503 nan 8.190 nan 0.000 0.434 104 G N 0.680 109.549 108.800 0.116 0.000 2.535 104 G HA2 0.387 4.353 3.960 0.011 0.000 0.282 104 G HA3 0.387 4.353 3.960 0.011 0.000 0.282 104 G C 1.131 176.152 174.900 0.202 0.000 1.350 104 G CA 0.152 45.314 45.100 0.104 0.000 1.039 104 G HN 1.683 nan 8.290 nan 0.000 0.509 105 S N -0.703 115.079 115.700 0.137 0.000 2.440 105 S HA -0.179 4.297 4.470 0.011 0.000 0.238 105 S C 1.442 176.158 174.600 0.192 0.000 1.010 105 S CA 1.980 60.288 58.200 0.179 0.000 0.972 105 S CB -0.316 62.927 63.200 0.072 0.000 0.774 105 S HN 0.617 nan 8.310 nan 0.000 0.501 106 D N -1.334 119.150 120.400 0.140 0.000 2.340 106 D HA -0.012 4.635 4.640 0.011 0.000 0.220 106 D C -0.052 176.335 176.300 0.146 0.000 1.039 106 D CA -0.184 53.843 54.000 0.045 0.000 0.866 106 D CB -0.888 39.929 40.800 0.028 0.000 0.913 106 D HN 0.493 nan 8.370 nan 0.000 0.523 107 W N 0.744 122.081 121.300 0.061 0.000 3.456 107 W HA -0.240 4.427 4.660 0.011 0.000 0.314 107 W C -0.412 176.143 176.519 0.060 0.000 1.192 107 W CA -0.667 56.717 57.345 0.065 0.000 0.654 107 W CB -2.776 26.705 29.460 0.035 0.000 2.251 107 W HN 0.107 nan 8.180 nan 0.000 1.360 108 R N 0.145 120.797 120.500 0.253 0.000 2.457 108 R HA 0.479 4.826 4.340 0.011 0.000 0.284 108 R C 0.325 176.749 176.300 0.207 0.000 1.024 108 R CA -1.224 54.997 56.100 0.202 0.000 1.025 108 R CB 0.630 31.018 30.300 0.147 0.000 1.063 108 R HN -0.160 nan 8.270 nan 0.000 0.493 109 F N 2.570 122.557 119.950 0.062 0.000 2.604 109 F HA -0.152 4.382 4.527 0.011 0.000 0.393 109 F C 0.455 176.283 175.800 0.047 0.000 1.043 109 F CA 0.710 58.735 58.000 0.041 0.000 1.227 109 F CB 0.390 39.400 39.000 0.017 0.000 1.016 109 F HN 0.447 nan 8.300 nan 0.000 0.556 110 L N 4.133 125.010 121.223 -0.577 0.000 2.379 110 L HA 0.280 4.626 4.340 0.011 0.000 0.190 110 L C 0.374 176.750 176.870 -0.824 0.000 1.111 110 L CA 0.114 54.669 54.840 -0.476 0.000 0.820 110 L CB 0.069 41.982 42.059 -0.244 0.000 1.046 110 L HN 0.472 nan 8.230 nan 0.000 0.485 111 R N -1.277 118.621 120.500 -1.003 0.000 2.668 111 R HA 0.574 4.920 4.340 0.011 0.000 0.272 111 R C -0.754 175.289 176.300 -0.428 0.000 1.019 111 R CA -0.279 55.491 56.100 -0.550 0.000 0.894 111 R CB 1.946 32.201 30.300 -0.076 0.000 1.228 111 R HN 0.096 nan 8.270 nan 0.000 0.460 112 G N 0.868 109.681 108.800 0.020 0.000 2.498 112 G HA2 0.712 4.679 3.960 0.011 0.000 0.312 112 G HA3 0.712 4.679 3.960 0.011 0.000 0.312 112 G C -1.696 173.260 174.900 0.092 0.000 1.230 112 G CA -0.618 44.505 45.100 0.038 0.000 0.968 112 G HN 0.501 nan 8.290 nan 0.000 0.481 113 Y N -1.755 118.701 120.300 0.259 0.000 2.592 113 Y HA 0.755 5.312 4.550 0.011 0.000 0.334 113 Y C -1.043 175.085 175.900 0.381 0.000 1.136 113 Y CA -1.558 56.698 58.100 0.260 0.000 1.042 113 Y CB 1.557 40.132 38.460 0.191 0.000 1.325 113 Y HN 0.821 nan 8.280 nan 0.000 0.457 114 H N 1.777 121.139 119.070 0.487 0.000 3.235 114 H HA 0.450 5.013 4.556 0.010 0.000 0.324 114 H C -1.696 173.953 175.328 0.534 0.000 1.059 114 H CA -0.415 55.939 56.048 0.511 0.000 1.497 114 H CB 1.163 31.161 29.762 0.392 0.000 1.986 114 H HN 0.807 nan 8.280 nan 0.000 0.444 115 Q N 3.872 123.996 119.800 0.540 0.000 2.456 115 Q HA 0.331 4.677 4.340 0.011 0.000 0.284 115 Q C -1.815 174.514 176.000 0.547 0.000 1.061 115 Q CA -1.223 54.913 55.803 0.555 0.000 0.799 115 Q CB 2.928 31.906 28.738 0.401 0.000 1.445 115 Q HN 0.516 nan 8.270 nan 0.000 0.411 116 Y N -0.098 120.453 120.300 0.419 0.000 2.492 116 Y HA 0.723 5.279 4.550 0.009 0.000 0.346 116 Y C -1.672 174.434 175.900 0.343 0.000 0.997 116 Y CA -0.380 57.952 58.100 0.387 0.000 1.025 116 Y CB 2.447 41.188 38.460 0.469 0.000 1.263 116 Y HN 0.977 nan 8.280 nan 0.000 0.454 117 A N 4.141 127.142 122.820 0.302 0.000 2.435 117 A HA 0.695 5.021 4.320 0.011 0.000 0.304 117 A C -2.561 175.191 177.584 0.280 0.000 1.064 117 A CA -0.594 51.633 52.037 0.316 0.000 0.727 117 A CB 1.243 20.354 19.000 0.184 0.000 1.284 117 A HN 0.667 nan 8.150 nan 0.000 0.415 118 Y N 1.089 121.473 120.300 0.140 0.000 2.391 118 Y HA 0.429 4.984 4.550 0.010 0.000 0.341 118 Y C -0.234 175.673 175.900 0.012 0.000 0.965 118 Y CA -1.095 57.021 58.100 0.026 0.000 1.067 118 Y CB 1.270 39.704 38.460 -0.043 0.000 1.199 118 Y HN 0.889 nan 8.280 nan 0.000 0.450 119 D N 4.543 124.690 120.400 -0.420 0.000 2.701 119 D HA -0.191 4.456 4.640 0.011 0.000 0.235 119 D C 1.134 177.346 176.300 -0.148 0.000 1.155 119 D CA 1.973 55.759 54.000 -0.357 0.000 0.649 119 D CB -1.103 39.374 40.800 -0.538 0.000 1.050 119 D HN 1.298 nan 8.370 nan 0.000 0.425 120 G N -0.196 108.572 108.800 -0.054 0.000 2.176 120 G HA2 -0.341 3.626 3.960 0.011 0.000 0.253 120 G HA3 -0.341 3.626 3.960 0.011 0.000 0.253 120 G C 0.246 175.163 174.900 0.029 0.000 0.979 120 G CA 1.028 46.123 45.100 -0.009 0.000 0.641 120 G HN 0.792 nan 8.290 nan 0.000 0.530 121 K N -0.160 120.277 120.400 0.062 0.000 2.444 121 K HA 0.625 4.951 4.320 0.011 0.000 0.252 121 K C -1.294 175.417 176.600 0.185 0.000 0.993 121 K CA -0.991 55.357 56.287 0.102 0.000 0.847 121 K CB 1.574 34.122 32.500 0.080 0.000 1.340 121 K HN -0.133 nan 8.250 nan 0.000 0.446 122 D N 1.274 121.782 120.400 0.180 0.000 2.488 122 D HA 0.002 4.648 4.640 0.011 0.000 0.238 122 D C -0.240 176.244 176.300 0.307 0.000 1.138 122 D CA 0.389 54.527 54.000 0.230 0.000 0.873 122 D CB 0.373 41.274 40.800 0.168 0.000 1.183 122 D HN 0.566 nan 8.370 nan 0.000 0.458 123 Y N 2.627 123.069 120.300 0.236 0.000 2.808 123 Y HA 0.407 4.963 4.550 0.009 0.000 0.244 123 Y C 0.068 176.045 175.900 0.128 0.000 1.033 123 Y CA 0.045 58.277 58.100 0.219 0.000 1.415 123 Y CB 0.524 39.180 38.460 0.327 0.000 1.420 123 Y HN 0.415 nan 8.280 nan 0.000 0.484 124 I N 0.656 121.365 120.570 0.232 0.000 2.894 124 I HA 0.685 4.862 4.170 0.011 0.000 0.302 124 I C -1.837 174.531 176.117 0.418 0.000 1.188 124 I CA -1.087 60.272 61.300 0.098 0.000 1.014 124 I CB 2.180 40.018 38.000 -0.270 0.000 1.242 124 I HN 0.220 nan 8.210 nan 0.000 0.430 125 A N 5.781 128.901 122.820 0.500 0.000 2.517 125 A HA 0.589 4.916 4.320 0.011 0.000 0.297 125 A C -1.696 176.240 177.584 0.587 0.000 1.050 125 A CA -0.509 51.868 52.037 0.568 0.000 0.694 125 A CB 1.464 20.681 19.000 0.362 0.000 1.277 125 A HN 0.575 nan 8.150 nan 0.000 0.400 126 L N 1.933 123.416 121.223 0.434 0.000 2.490 126 L HA 0.206 4.552 4.340 0.011 0.000 0.274 126 L C 0.669 177.552 176.870 0.022 0.000 1.201 126 L CA 0.910 55.688 54.840 -0.103 0.000 0.869 126 L CB -0.027 41.940 42.059 -0.153 0.000 1.123 126 L HN 0.731 nan 8.230 nan 0.000 0.484 127 K N 2.892 123.247 120.400 -0.075 0.000 2.117 127 K HA 0.056 4.383 4.320 0.011 0.000 0.240 127 K C 0.925 177.537 176.600 0.020 0.000 1.031 127 K CA -0.205 56.087 56.287 0.008 0.000 0.909 127 K CB 0.570 33.064 32.500 -0.010 0.000 1.097 127 K HN 0.692 nan 8.250 nan 0.000 0.492 128 E N 1.170 121.400 120.200 0.051 0.000 2.209 128 E HA -0.237 4.119 4.350 0.011 0.000 0.196 128 E C 0.861 177.499 176.600 0.064 0.000 0.993 128 E CA 1.945 58.387 56.400 0.071 0.000 0.819 128 E CB 0.052 29.791 29.700 0.064 0.000 0.745 128 E HN 0.591 nan 8.360 nan 0.000 0.477 129 D N 0.602 121.018 120.400 0.027 0.000 2.355 129 D HA -0.135 4.511 4.640 0.011 0.000 0.218 129 D C 1.048 177.344 176.300 -0.007 0.000 1.004 129 D CA 0.395 54.407 54.000 0.021 0.000 0.880 129 D CB -0.380 40.424 40.800 0.006 0.000 0.911 129 D HN 0.460 nan 8.370 nan 0.000 0.528 130 L N -1.360 119.837 121.223 -0.043 0.000 4.040 130 L HA -0.277 4.069 4.340 0.011 0.000 0.410 130 L C 1.068 177.837 176.870 -0.169 0.000 1.187 130 L CA 0.485 55.264 54.840 -0.102 0.000 0.956 130 L CB -1.772 40.273 42.059 -0.024 0.000 2.022 130 L HN 0.175 nan 8.230 nan 0.000 0.897 131 R N -0.979 119.413 120.500 -0.181 0.000 2.517 131 R HA 0.244 4.590 4.340 0.011 0.000 0.265 131 R C 0.547 176.727 176.300 -0.201 0.000 0.921 131 R CA 0.805 56.817 56.100 -0.147 0.000 1.054 131 R CB 1.193 31.457 30.300 -0.060 0.000 1.340 131 R HN 0.508 nan 8.270 nan 0.000 0.551 132 S N -1.123 114.389 115.700 -0.313 0.000 2.671 132 S HA 0.550 5.026 4.470 0.011 0.000 0.277 132 S C -1.478 172.846 174.600 -0.460 0.000 1.165 132 S CA -0.981 57.049 58.200 -0.283 0.000 0.822 132 S CB 1.319 64.485 63.200 -0.056 0.000 1.150 132 S HN 0.187 nan 8.310 nan 0.000 0.479 133 W N 0.297 121.644 121.300 0.078 0.000 2.666 133 W HA 0.607 5.272 4.660 0.009 0.000 0.334 133 W C -0.412 176.132 176.519 0.042 0.000 1.051 133 W CA -0.547 56.847 57.345 0.081 0.000 1.224 133 W CB 2.069 31.573 29.460 0.075 0.000 1.405 133 W HN 0.544 nan 8.180 nan 0.000 0.513 134 T N 2.815 117.548 114.554 0.299 0.000 2.753 134 T HA 0.587 4.943 4.350 0.011 0.000 0.297 134 T C -0.207 174.564 174.700 0.117 0.000 0.981 134 T CA -0.353 61.847 62.100 0.166 0.000 0.956 134 T CB 0.396 69.351 68.868 0.144 0.000 0.936 134 T HN 0.465 nan 8.240 nan 0.000 0.463 135 A N 2.353 125.181 122.820 0.013 0.000 2.292 135 A HA 0.746 5.072 4.320 0.011 0.000 0.319 135 A C 1.217 178.734 177.584 -0.112 0.000 1.206 135 A CA -0.654 51.301 52.037 -0.136 0.000 0.835 135 A CB 0.667 19.511 19.000 -0.259 0.000 1.164 135 A HN 0.911 nan 8.150 nan 0.000 0.505 136 A N 2.037 124.780 122.820 -0.129 0.000 2.123 136 A HA 0.377 4.703 4.320 0.011 0.000 0.214 136 A C 0.560 178.130 177.584 -0.022 0.000 1.152 136 A CA 1.524 53.542 52.037 -0.031 0.000 0.728 136 A CB -0.319 18.704 19.000 0.039 0.000 0.814 136 A HN 0.942 nan 8.150 nan 0.000 0.464 137 D N -4.320 116.031 120.400 -0.082 0.000 2.838 137 D HA 0.273 4.919 4.640 0.011 0.000 0.334 137 D C 0.517 176.731 176.300 -0.143 0.000 1.315 137 D CA -0.638 53.334 54.000 -0.045 0.000 0.917 137 D CB -0.193 40.655 40.800 0.080 0.000 1.435 137 D HN -0.182 nan 8.370 nan 0.000 0.517 138 M N -0.076 119.446 119.600 -0.129 0.000 2.200 138 M HA 0.121 4.608 4.480 0.011 0.000 0.265 138 M C 2.072 178.168 176.300 -0.341 0.000 1.066 138 M CA 1.721 56.901 55.300 -0.200 0.000 1.127 138 M CB -1.334 31.177 32.600 -0.148 0.000 1.379 138 M HN 0.670 nan 8.290 nan 0.000 0.420 139 A N 0.660 123.248 122.820 -0.386 0.000 1.908 139 A HA -0.034 4.292 4.320 0.011 0.000 0.218 139 A C 2.413 179.650 177.584 -0.578 0.000 1.181 139 A CA 2.160 53.850 52.037 -0.578 0.000 0.627 139 A CB -0.892 17.654 19.000 -0.758 0.000 0.818 139 A HN 0.482 nan 8.150 nan 0.000 0.445 140 A N -1.357 121.104 122.820 -0.599 0.000 2.015 140 A HA -0.140 4.186 4.320 0.011 0.000 0.219 140 A C 2.055 179.198 177.584 -0.734 0.000 1.163 140 A CA 1.440 52.885 52.037 -0.986 0.000 0.646 140 A CB -0.392 17.897 19.000 -1.185 0.000 0.806 140 A HN 0.522 nan 8.150 nan 0.000 0.448 141 Q N -0.419 119.031 119.800 -0.583 0.000 2.124 141 Q HA -0.133 4.214 4.340 0.011 0.000 0.202 141 Q C 2.123 177.502 176.000 -1.034 0.000 0.977 141 Q CA 1.991 57.406 55.803 -0.647 0.000 0.850 141 Q CB -0.839 27.648 28.738 -0.419 0.000 0.901 141 Q HN 0.678 nan 8.270 nan 0.000 0.429 142 T N 0.728 114.794 114.554 -0.814 0.000 2.708 142 T HA -0.117 4.240 4.350 0.011 0.000 0.266 142 T C 1.908 176.223 174.700 -0.641 0.000 1.037 142 T CA 1.826 63.498 62.100 -0.713 0.000 1.146 142 T CB -0.354 68.041 68.868 -0.788 0.000 0.865 142 T HN 0.335 nan 8.240 nan 0.000 0.435 143 T N 1.650 115.795 114.554 -0.682 0.000 2.720 143 T HA -0.126 4.230 4.350 0.011 0.000 0.268 143 T C 1.944 176.079 174.700 -0.942 0.000 1.037 143 T CA 1.399 63.015 62.100 -0.806 0.000 1.144 143 T CB -0.216 68.116 68.868 -0.893 0.000 0.864 143 T HN 0.421 nan 8.240 nan 0.000 0.444 144 K N 0.202 120.110 120.400 -0.820 0.000 2.063 144 K HA -0.187 4.140 4.320 0.011 0.000 0.208 144 K C 2.063 178.479 176.600 -0.307 0.000 1.048 144 K CA 1.637 57.565 56.287 -0.599 0.000 0.928 144 K CB -0.189 32.059 32.500 -0.419 0.000 0.713 144 K HN 0.608 nan 8.250 nan 0.000 0.442 145 H N -0.350 118.579 119.070 -0.234 0.000 2.389 145 H HA -0.041 4.521 4.556 0.010 0.000 0.299 145 H C 1.920 177.184 175.328 -0.107 0.000 1.081 145 H CA 1.325 57.289 56.048 -0.140 0.000 1.345 145 H CB 0.209 29.887 29.762 -0.141 0.000 1.393 145 H HN 0.169 nan 8.280 nan 0.000 0.520 146 K N -0.015 120.362 120.400 -0.038 0.000 2.103 146 K HA -0.132 4.195 4.320 0.011 0.000 0.204 146 K C 1.544 178.231 176.600 0.145 0.000 1.052 146 K CA 0.943 57.243 56.287 0.022 0.000 0.945 146 K CB 0.072 32.571 32.500 -0.003 0.000 0.722 146 K HN 0.320 nan 8.250 nan 0.000 0.443 147 W N 1.870 123.030 121.300 -0.234 0.000 2.476 147 W HA 0.014 4.683 4.660 0.014 0.000 0.281 147 W C 1.653 178.099 176.519 -0.122 0.000 1.230 147 W CA 0.304 57.491 57.345 -0.264 0.000 1.287 147 W CB -0.499 28.596 29.460 -0.608 0.000 1.108 147 W HN 0.171 nan 8.180 nan 0.000 0.567 148 E N 0.021 120.297 120.200 0.126 0.000 2.072 148 E HA -0.107 4.249 4.350 0.011 0.000 0.191 148 E C 2.316 178.828 176.600 -0.147 0.000 0.985 148 E CA 1.304 57.749 56.400 0.075 0.000 0.801 148 E CB -0.344 29.424 29.700 0.113 0.000 0.750 148 E HN 0.093 nan 8.360 nan 0.000 0.452 149 A N 1.171 123.937 122.820 -0.091 0.000 2.019 149 A HA -0.049 4.278 4.320 0.011 0.000 0.219 149 A C 2.176 179.645 177.584 -0.192 0.000 1.164 149 A CA 1.533 53.483 52.037 -0.144 0.000 0.644 149 A CB -0.255 18.722 19.000 -0.038 0.000 0.805 149 A HN 0.253 nan 8.150 nan 0.000 0.449 150 A N -1.980 120.781 122.820 -0.099 0.000 2.345 150 A HA 0.284 4.611 4.320 0.011 0.000 0.225 150 A C 0.544 178.146 177.584 0.031 0.000 1.243 150 A CA 0.218 52.245 52.037 -0.016 0.000 0.875 150 A CB -0.549 18.454 19.000 0.005 0.000 0.929 150 A HN 0.584 nan 8.150 nan 0.000 0.502 151 H N -1.367 117.742 119.070 0.064 0.000 2.655 151 H HA -0.144 4.418 4.556 0.011 0.000 0.313 151 H C 1.202 176.554 175.328 0.039 0.000 1.141 151 H CA 0.633 56.719 56.048 0.064 0.000 1.138 151 H CB -2.004 27.776 29.762 0.030 0.000 1.446 151 H HN 0.311 nan 8.280 nan 0.000 0.415 152 V N -0.121 119.849 119.914 0.094 0.000 2.407 152 V HA -0.258 3.868 4.120 0.011 0.000 0.248 152 V C 2.623 178.777 176.094 0.100 0.000 1.055 152 V CA 2.051 64.342 62.300 -0.015 0.000 1.049 152 V CB -0.541 31.125 31.823 -0.261 0.000 0.662 152 V HN 0.707 nan 8.190 nan 0.000 0.455 153 A N 0.526 123.504 122.820 0.262 0.000 1.930 153 A HA -0.245 4.081 4.320 0.011 0.000 0.217 153 A C 2.278 179.855 177.584 -0.012 0.000 1.175 153 A CA 1.758 53.827 52.037 0.054 0.000 0.627 153 A CB -0.455 18.467 19.000 -0.129 0.000 0.815 153 A HN 0.750 nan 8.150 nan 0.000 0.443 154 E N 0.009 120.234 120.200 0.042 0.000 2.150 154 E HA -0.257 4.099 4.350 0.011 0.000 0.193 154 E C 1.854 178.447 176.600 -0.011 0.000 0.985 154 E CA 1.362 57.770 56.400 0.013 0.000 0.814 154 E CB -0.330 29.393 29.700 0.039 0.000 0.752 154 E HN 0.762 nan 8.360 nan 0.000 0.466 155 Q N -0.155 119.636 119.800 -0.016 0.000 2.137 155 Q HA -0.080 4.267 4.340 0.011 0.000 0.198 155 Q C 2.169 178.146 176.000 -0.039 0.000 0.960 155 Q CA 0.701 56.481 55.803 -0.038 0.000 0.847 155 Q CB 0.061 28.757 28.738 -0.070 0.000 0.915 155 Q HN 0.260 nan 8.270 nan 0.000 0.448 156 L N 0.843 122.029 121.223 -0.063 0.000 2.027 156 L HA -0.133 4.213 4.340 0.011 0.000 0.206 156 L C 2.427 179.310 176.870 0.020 0.000 1.074 156 L CA 1.651 56.462 54.840 -0.049 0.000 0.745 156 L CB -0.765 41.215 42.059 -0.132 0.000 0.898 156 L HN 0.123 nan 8.230 nan 0.000 0.433 157 R N -0.494 119.990 120.500 -0.028 0.000 2.113 157 R HA -0.261 4.086 4.340 0.011 0.000 0.244 157 R C 2.181 178.446 176.300 -0.058 0.000 1.142 157 R CA 1.797 57.870 56.100 -0.044 0.000 0.953 157 R CB -0.346 29.915 30.300 -0.065 0.000 0.860 157 R HN 0.381 nan 8.270 nan 0.000 0.438 158 A N -0.033 122.767 122.820 -0.034 0.000 1.917 158 A HA -0.261 4.065 4.320 0.011 0.000 0.219 158 A C 2.038 179.622 177.584 -0.001 0.000 1.182 158 A CA 1.689 53.708 52.037 -0.030 0.000 0.633 158 A CB -0.972 18.023 19.000 -0.009 0.000 0.819 158 A HN 0.676 nan 8.150 nan 0.000 0.448 159 Y N 0.398 120.664 120.300 -0.057 0.000 2.114 159 Y HA -0.136 4.420 4.550 0.010 0.000 0.284 159 Y C 1.966 177.867 175.900 0.002 0.000 1.143 159 Y CA 1.970 60.055 58.100 -0.025 0.000 1.135 159 Y CB -0.381 38.048 38.460 -0.052 0.000 0.980 159 Y HN 0.203 nan 8.280 nan 0.000 0.499 160 L N -0.040 121.118 121.223 -0.108 0.000 2.093 160 L HA -0.155 4.192 4.340 0.011 0.000 0.208 160 L C 2.205 178.952 176.870 -0.206 0.000 1.085 160 L CA 1.663 56.422 54.840 -0.134 0.000 0.755 160 L CB -0.481 41.623 42.059 0.073 0.000 0.904 160 L HN 0.284 nan 8.230 nan 0.000 0.435 161 E N -0.391 119.599 120.200 -0.350 0.000 2.230 161 E HA -0.022 4.334 4.350 0.011 0.000 0.192 161 E C 1.799 178.198 176.600 -0.334 0.000 0.987 161 E CA 0.674 56.707 56.400 -0.612 0.000 0.841 161 E CB 0.121 29.459 29.700 -0.603 0.000 0.783 161 E HN 0.533 nan 8.360 nan 0.000 0.481 162 G N 0.630 109.301 108.800 -0.214 0.000 2.529 162 G HA2 -0.084 3.882 3.960 0.011 0.000 0.220 162 G HA3 -0.084 3.882 3.960 0.011 0.000 0.220 162 G C 1.394 176.247 174.900 -0.078 0.000 1.976 162 G CA 0.461 45.490 45.100 -0.118 0.000 0.789 162 G HN 0.027 nan 8.290 nan 0.000 0.695 163 T N 0.635 115.164 114.554 -0.042 0.000 2.624 163 T HA -0.322 4.034 4.350 0.011 0.000 0.266 163 T C 2.298 177.007 174.700 0.015 0.000 1.050 163 T CA 1.826 63.967 62.100 0.069 0.000 1.163 163 T CB -0.849 68.091 68.868 0.121 0.000 0.861 163 T HN 0.390 nan 8.240 nan 0.000 0.443 164 c N 1.297 119.660 118.600 -0.395 0.000 2.413 164 c HA -0.029 4.547 4.570 0.011 0.000 0.276 164 c C 2.951 177.037 174.090 -0.005 0.000 1.236 164 c CA 1.135 57.283 56.329 -0.302 0.000 1.735 164 c CB -1.321 40.897 42.510 -0.488 0.000 2.031 164 c HN 0.530 nan 8.230 nan 0.000 0.474 165 V N 0.463 120.366 119.914 -0.018 0.000 2.871 165 V HA -0.036 4.091 4.120 0.011 0.000 0.256 165 V C 2.125 178.213 176.094 -0.009 0.000 1.082 165 V CA 2.348 64.667 62.300 0.033 0.000 1.105 165 V CB -0.760 31.132 31.823 0.115 0.000 0.713 165 V HN 0.672 nan 8.190 nan 0.000 0.473 166 E N -0.349 119.840 120.200 -0.019 0.000 2.077 166 E HA -0.193 4.164 4.350 0.011 0.000 0.193 166 E C 1.816 178.253 176.600 -0.272 0.000 0.989 166 E CA 2.036 58.364 56.400 -0.121 0.000 0.800 166 E CB -0.269 29.360 29.700 -0.117 0.000 0.746 166 E HN 0.805 nan 8.360 nan 0.000 0.452 167 W N 0.542 121.727 121.300 -0.191 0.000 2.418 167 W HA -0.040 4.626 4.660 0.011 0.000 0.292 167 W C 2.085 178.251 176.519 -0.588 0.000 1.213 167 W CA 0.041 57.142 57.345 -0.406 0.000 1.283 167 W CB -0.497 28.818 29.460 -0.242 0.000 1.119 167 W HN 0.101 nan 8.180 nan 0.000 0.542 168 L N 1.205 122.381 121.223 -0.078 0.000 2.042 168 L HA -0.185 4.161 4.340 0.011 0.000 0.210 168 L C 2.337 179.013 176.870 -0.323 0.000 1.076 168 L CA 1.887 56.664 54.840 -0.106 0.000 0.749 168 L CB -0.929 41.101 42.059 -0.049 0.000 0.893 168 L HN -0.048 nan 8.230 nan 0.000 0.432 169 R N -0.769 119.544 120.500 -0.313 0.000 2.080 169 R HA -0.214 4.132 4.340 0.011 0.000 0.236 169 R C 2.425 178.535 176.300 -0.318 0.000 1.137 169 R CA 1.847 57.743 56.100 -0.340 0.000 0.943 169 R CB -0.525 29.725 30.300 -0.083 0.000 0.846 169 R HN 0.423 nan 8.270 nan 0.000 0.431 170 R N 0.169 120.456 120.500 -0.356 0.000 2.083 170 R HA -0.206 4.141 4.340 0.011 0.000 0.237 170 R C 1.935 178.095 176.300 -0.233 0.000 1.137 170 R CA 1.807 57.698 56.100 -0.347 0.000 0.951 170 R CB -0.330 29.613 30.300 -0.595 0.000 0.851 170 R HN 0.213 nan 8.270 nan 0.000 0.434 171 Y N 0.855 121.041 120.300 -0.189 0.000 2.242 171 Y HA -0.109 4.448 4.550 0.011 0.000 0.291 171 Y C 2.192 177.762 175.900 -0.551 0.000 1.137 171 Y CA 0.807 58.742 58.100 -0.276 0.000 1.181 171 Y CB -0.533 37.767 38.460 -0.267 0.000 0.989 171 Y HN 0.051 nan 8.280 nan 0.000 0.527 172 L N 0.111 121.065 121.223 -0.448 0.000 2.093 172 L HA -0.190 4.157 4.340 0.011 0.000 0.208 172 L C 2.447 179.103 176.870 -0.357 0.000 1.085 172 L CA 1.852 56.313 54.840 -0.632 0.000 0.755 172 L CB -0.499 40.849 42.059 -1.185 0.000 0.904 172 L HN 0.350 nan 8.230 nan 0.000 0.435 173 E N -0.509 119.580 120.200 -0.183 0.000 2.076 173 E HA -0.171 4.185 4.350 0.011 0.000 0.190 173 E C 1.618 178.190 176.600 -0.047 0.000 0.979 173 E CA 0.981 57.382 56.400 0.001 0.000 0.807 173 E CB -0.312 29.468 29.700 0.133 0.000 0.761 173 E HN 0.372 nan 8.360 nan 0.000 0.454 174 N N 1.353 120.022 118.700 -0.051 0.000 2.223 174 N HA -0.078 4.669 4.740 0.011 0.000 0.185 174 N C 1.597 177.086 175.510 -0.035 0.000 1.016 174 N CA 1.565 54.625 53.050 0.018 0.000 0.863 174 N CB -0.377 38.197 38.487 0.145 0.000 0.983 174 N HN 0.388 nan 8.380 nan 0.000 0.429 175 G N -0.019 108.582 108.800 -0.332 0.000 3.609 175 G HA2 0.040 4.006 3.960 0.011 0.000 0.280 175 G HA3 0.040 4.006 3.960 0.011 0.000 0.280 175 G C 1.187 175.798 174.900 -0.481 0.000 1.155 175 G CA -0.359 44.298 45.100 -0.737 0.000 0.876 175 G HN 0.134 nan 8.290 nan 0.000 0.535 176 K N 0.329 120.595 120.400 -0.224 0.000 2.034 176 K HA -0.193 4.133 4.320 0.011 0.000 0.214 176 K C 2.092 178.643 176.600 -0.083 0.000 1.051 176 K CA 1.692 57.912 56.287 -0.111 0.000 0.931 176 K CB -0.021 32.464 32.500 -0.025 0.000 0.715 176 K HN 0.417 nan 8.250 nan 0.000 0.446 177 E N -0.486 119.678 120.200 -0.060 0.000 2.150 177 E HA -0.140 4.216 4.350 0.011 0.000 0.193 177 E C 1.647 178.223 176.600 -0.041 0.000 0.985 177 E CA 1.662 58.049 56.400 -0.022 0.000 0.814 177 E CB 0.195 29.897 29.700 0.003 0.000 0.752 177 E HN 0.483 nan 8.360 nan 0.000 0.466 178 T N -1.868 112.636 114.554 -0.084 0.000 3.044 178 T HA 0.103 4.459 4.350 0.011 0.000 0.255 178 T C 1.932 176.533 174.700 -0.166 0.000 1.073 178 T CA 0.017 62.055 62.100 -0.103 0.000 1.125 178 T CB -0.047 68.811 68.868 -0.016 0.000 0.908 178 T HN 0.050 nan 8.240 nan 0.000 0.480 179 L N 0.156 121.259 121.223 -0.200 0.000 2.249 179 L HA 0.242 4.588 4.340 0.011 0.000 0.207 179 L C 1.994 178.904 176.870 0.066 0.000 1.090 179 L CA 0.675 55.446 54.840 -0.115 0.000 0.802 179 L CB -0.261 41.578 42.059 -0.365 0.000 0.947 179 L HN 0.203 nan 8.230 nan 0.000 0.453 180 Q N 1.409 121.228 119.800 0.032 0.000 2.399 180 Q HA 0.130 4.477 4.340 0.011 0.000 0.307 180 Q C -0.184 175.913 176.000 0.162 0.000 0.933 180 Q CA -0.193 55.706 55.803 0.160 0.000 0.995 180 Q CB 0.261 29.084 28.738 0.142 0.000 1.191 180 Q HN 0.417 nan 8.270 nan 0.000 0.426 181 R N -1.312 119.294 120.500 0.176 0.000 2.828 181 R HA 0.663 5.009 4.340 0.011 0.000 0.264 181 R C -0.822 175.648 176.300 0.283 0.000 1.022 181 R CA -0.569 55.633 56.100 0.171 0.000 1.021 181 R CB 1.316 31.673 30.300 0.096 0.000 1.163 181 R HN -0.241 nan 8.270 nan 0.000 0.494 182 T N 0.999 115.701 114.554 0.247 0.000 2.881 182 T HA 0.255 4.611 4.350 0.011 0.000 0.291 182 T C -1.503 173.366 174.700 0.283 0.000 0.990 182 T CA -0.784 61.502 62.100 0.310 0.000 0.976 182 T CB 1.335 70.343 68.868 0.233 0.000 0.970 182 T HN 0.467 nan 8.240 nan 0.000 0.438 183 D N 2.567 123.176 120.400 0.350 0.000 2.303 183 D HA 0.514 5.161 4.640 0.011 0.000 0.236 183 D C 0.013 176.445 176.300 0.220 0.000 1.068 183 D CA -0.309 53.840 54.000 0.249 0.000 0.830 183 D CB 1.789 42.732 40.800 0.237 0.000 1.109 183 D HN 0.662 nan 8.370 nan 0.000 0.496 184 A N 4.128 127.034 122.820 0.143 0.000 2.407 184 A HA 0.419 4.745 4.320 0.011 0.000 0.248 184 A C -2.109 175.475 177.584 -0.000 0.000 1.082 184 A CA -0.995 51.074 52.037 0.053 0.000 0.785 184 A CB -0.007 19.041 19.000 0.080 0.000 1.020 184 A HN 0.329 nan 8.150 nan 0.000 0.489 185 P HA 0.134 nan 4.420 nan 0.000 0.271 185 P C -0.894 176.436 177.300 0.051 0.000 1.216 185 P CA 0.077 63.184 63.100 0.012 0.000 0.771 185 P CB 0.521 32.112 31.700 -0.181 0.000 0.864 186 K N 2.058 122.528 120.400 0.116 0.000 2.248 186 K HA 0.355 4.682 4.320 0.011 0.000 0.281 186 K C 0.548 177.234 176.600 0.143 0.000 1.054 186 K CA -0.251 56.100 56.287 0.107 0.000 0.903 186 K CB 0.699 33.266 32.500 0.112 0.000 1.077 186 K HN 0.514 nan 8.250 nan 0.000 0.474 187 T N 0.240 114.860 114.554 0.110 0.000 2.908 187 T HA 0.522 4.879 4.350 0.011 0.000 0.290 187 T C -0.501 174.297 174.700 0.163 0.000 1.034 187 T CA -0.907 61.251 62.100 0.097 0.000 1.010 187 T CB 1.609 70.476 68.868 -0.002 0.000 1.068 187 T HN 0.805 nan 8.240 nan 0.000 0.481 188 H N 0.128 119.246 119.070 0.079 0.000 2.967 188 H HA 0.494 5.056 4.556 0.011 0.000 0.318 188 H C -1.943 173.456 175.328 0.118 0.000 1.375 188 H CA -1.309 54.764 56.048 0.042 0.000 1.132 188 H CB 1.111 30.892 29.762 0.033 0.000 1.848 188 H HN 0.685 nan 8.280 nan 0.000 0.524 189 M N 1.824 121.502 119.600 0.131 0.000 2.456 189 M HA 0.399 4.885 4.480 0.011 0.000 0.324 189 M C -0.290 176.332 176.300 0.536 0.000 1.124 189 M CA -0.836 54.591 55.300 0.211 0.000 0.959 189 M CB 2.461 35.007 32.600 -0.092 0.000 1.692 189 M HN 0.769 nan 8.290 nan 0.000 0.444 190 T N -2.444 112.512 114.554 0.669 0.000 2.940 190 T HA 0.489 4.845 4.350 0.011 0.000 0.288 190 T C -0.893 174.141 174.700 0.557 0.000 1.033 190 T CA -0.694 61.772 62.100 0.610 0.000 1.033 190 T CB 1.806 71.008 68.868 0.557 0.000 1.079 190 T HN 0.734 nan 8.240 nan 0.000 0.496 191 H N 1.305 120.429 119.070 0.091 0.000 2.658 191 H HA 0.353 4.915 4.556 0.011 0.000 0.337 191 H C -1.326 173.662 175.328 -0.566 0.000 1.009 191 H CA -0.516 55.393 56.048 -0.233 0.000 1.231 191 H CB 1.085 30.587 29.762 -0.432 0.000 1.508 191 H HN 0.743 nan 8.280 nan 0.000 0.517 192 H N 2.548 121.399 119.070 -0.365 0.000 2.856 192 H HA 0.307 4.869 4.556 0.011 0.000 0.355 192 H C -0.513 174.604 175.328 -0.353 0.000 1.079 192 H CA -0.492 55.416 56.048 -0.234 0.000 1.240 192 H CB 2.000 31.694 29.762 -0.114 0.000 1.701 192 H HN 0.747 nan 8.280 nan 0.000 0.527 193 A N 2.125 124.859 122.820 -0.143 0.000 2.477 193 A HA 0.266 4.592 4.320 0.011 0.000 0.246 193 A C 1.349 178.856 177.584 -0.128 0.000 1.078 193 A CA 0.001 51.942 52.037 -0.160 0.000 0.770 193 A CB 0.129 19.081 19.000 -0.079 0.000 1.011 193 A HN 0.577 nan 8.150 nan 0.000 0.494 194 V N 0.221 120.034 119.914 -0.167 0.000 3.565 194 V HA 0.318 4.444 4.120 0.011 0.000 0.260 194 V C 0.656 176.650 176.094 -0.167 0.000 1.231 194 V CA 1.159 63.374 62.300 -0.142 0.000 1.100 194 V CB -1.507 30.236 31.823 -0.134 0.000 0.807 194 V HN 1.310 nan 8.190 nan 0.000 0.454 195 S N 0.652 116.212 115.700 -0.234 0.000 2.755 195 S HA 0.308 4.784 4.470 0.011 0.000 0.286 195 S C -0.055 174.378 174.600 -0.278 0.000 1.207 195 S CA 0.230 58.255 58.200 -0.293 0.000 0.892 195 S CB 1.010 63.899 63.200 -0.519 0.000 1.240 195 S HN 0.355 nan 8.310 nan 0.000 0.525 196 D N 0.031 120.274 120.400 -0.262 0.000 2.328 196 D HA 0.039 4.685 4.640 0.011 0.000 0.226 196 D C 1.022 177.291 176.300 -0.052 0.000 1.066 196 D CA 0.704 54.637 54.000 -0.111 0.000 0.861 196 D CB -0.660 40.128 40.800 -0.021 0.000 0.912 196 D HN 0.829 nan 8.370 nan 0.000 0.521 197 H N -2.254 116.794 119.070 -0.038 0.000 3.535 197 H HA 0.423 4.986 4.556 0.011 0.000 0.260 197 H C -0.327 174.966 175.328 -0.059 0.000 1.173 197 H CA -0.397 55.626 56.048 -0.040 0.000 1.168 197 H CB 0.767 30.510 29.762 -0.032 0.000 1.568 197 H HN 0.033 nan 8.280 nan 0.000 0.602 198 E N 0.963 121.053 120.200 -0.182 0.000 2.367 198 E HA 0.734 5.090 4.350 0.011 0.000 0.273 198 E C -1.330 175.143 176.600 -0.212 0.000 0.903 198 E CA -1.101 55.215 56.400 -0.139 0.000 0.764 198 E CB 3.072 32.709 29.700 -0.106 0.000 1.252 198 E HN 0.359 nan 8.360 nan 0.000 0.446 199 A N 1.156 123.817 122.820 -0.265 0.000 2.435 199 A HA 0.589 4.916 4.320 0.011 0.000 0.304 199 A C -0.702 176.638 177.584 -0.406 0.000 1.064 199 A CA -0.643 51.150 52.037 -0.406 0.000 0.727 199 A CB 1.761 20.364 19.000 -0.663 0.000 1.284 199 A HN 0.434 nan 8.150 nan 0.000 0.415 200 T N 2.857 117.194 114.554 -0.361 0.000 2.749 200 T HA 0.480 4.836 4.350 0.011 0.000 0.295 200 T C -0.199 174.330 174.700 -0.285 0.000 0.936 200 T CA 0.209 62.144 62.100 -0.277 0.000 1.060 200 T CB -0.254 68.517 68.868 -0.161 0.000 0.904 200 T HN 0.395 nan 8.240 nan 0.000 0.500 201 L N 4.264 125.316 121.223 -0.286 0.000 2.296 201 L HA 0.617 4.963 4.340 0.011 0.000 0.286 201 L C 0.380 177.362 176.870 0.187 0.000 1.023 201 L CA -0.806 53.999 54.840 -0.058 0.000 0.812 201 L CB 1.305 43.172 42.059 -0.320 0.000 1.223 201 L HN 0.435 nan 8.230 nan 0.000 0.421 202 R N 2.596 123.350 120.500 0.423 0.000 2.561 202 R HA 0.454 4.801 4.340 0.011 0.000 0.297 202 R C -1.413 175.126 176.300 0.398 0.000 0.969 202 R CA -0.461 55.831 56.100 0.321 0.000 0.879 202 R CB 1.978 32.210 30.300 -0.113 0.000 1.178 202 R HN 0.739 nan 8.270 nan 0.000 0.445 203 c N 6.086 124.873 118.600 0.311 0.000 2.285 203 c HA 0.565 5.142 4.570 0.011 0.000 0.335 203 c C -1.035 172.999 174.090 -0.093 0.000 1.267 203 c CA -0.508 55.814 56.329 -0.011 0.000 1.762 203 c CB -0.561 41.721 42.510 -0.380 0.000 2.365 203 c HN 0.875 nan 8.230 nan 0.000 0.527 204 W N 4.067 125.271 121.300 -0.160 0.000 2.666 204 W HA 0.646 5.313 4.660 0.012 0.000 0.334 204 W C -0.208 176.257 176.519 -0.090 0.000 1.051 204 W CA -0.344 56.924 57.345 -0.129 0.000 1.224 204 W CB 1.813 30.960 29.460 -0.522 0.000 1.405 204 W HN 0.909 nan 8.180 nan 0.000 0.513 205 A N 4.254 127.284 122.820 0.349 0.000 2.359 205 A HA 0.877 5.204 4.320 0.011 0.000 0.303 205 A C -1.574 176.340 177.584 0.550 0.000 1.066 205 A CA -0.595 51.627 52.037 0.308 0.000 0.730 205 A CB 0.757 19.792 19.000 0.058 0.000 1.211 205 A HN 0.653 nan 8.150 nan 0.000 0.439 206 L N 1.213 122.700 121.223 0.441 0.000 2.354 206 L HA 0.582 4.929 4.340 0.011 0.000 0.269 206 L C 0.526 177.557 176.870 0.270 0.000 1.005 206 L CA -0.749 54.295 54.840 0.340 0.000 0.819 206 L CB 2.070 44.266 42.059 0.229 0.000 1.311 206 L HN 0.915 nan 8.230 nan 0.000 0.423 207 S N 0.752 116.515 115.700 0.106 0.000 3.672 207 S HA -0.200 4.276 4.470 0.011 0.000 0.319 207 S C -0.328 174.339 174.600 0.111 0.000 1.151 207 S CA 0.878 59.108 58.200 0.050 0.000 0.911 207 S CB -2.039 61.200 63.200 0.064 0.000 0.939 207 S HN 0.589 nan 8.310 nan 0.000 0.524 208 F N -0.686 119.325 119.950 0.102 0.000 2.432 208 F HA 0.876 5.409 4.527 0.010 0.000 0.329 208 F C -0.411 175.582 175.800 0.322 0.000 1.076 208 F CA -1.499 56.537 58.000 0.059 0.000 1.018 208 F CB 0.741 39.593 39.000 -0.247 0.000 1.201 208 F HN 0.091 nan 8.300 nan 0.000 0.489 209 Y N 3.105 123.662 120.300 0.428 0.000 2.482 209 Y HA 0.527 5.084 4.550 0.011 0.000 0.334 209 Y C -2.865 173.341 175.900 0.509 0.000 1.091 209 Y CA -2.446 55.939 58.100 0.475 0.000 1.027 209 Y CB 2.436 41.089 38.460 0.321 0.000 1.306 209 Y HN 0.509 nan 8.280 nan 0.000 0.446 210 P HA 0.221 nan 4.420 nan 0.000 0.293 210 P C -0.278 176.964 177.300 -0.096 0.000 1.298 210 P CA 0.387 63.058 63.100 -0.715 0.000 0.757 210 P CB 0.826 32.175 31.700 -0.585 0.000 1.262 211 A N -1.730 120.847 122.820 -0.404 0.000 2.072 211 A HA -0.019 4.308 4.320 0.011 0.000 0.216 211 A C 1.143 178.742 177.584 0.024 0.000 1.156 211 A CA 0.744 52.544 52.037 -0.396 0.000 0.701 211 A CB -0.778 17.582 19.000 -1.067 0.000 0.816 211 A HN 0.430 nan 8.150 nan 0.000 0.458 212 E N 0.044 120.187 120.200 -0.095 0.000 2.414 212 E HA 0.367 4.723 4.350 0.011 0.000 0.263 212 E C -0.998 175.578 176.600 -0.039 0.000 1.000 212 E CA 0.435 56.781 56.400 -0.090 0.000 0.914 212 E CB 0.581 30.189 29.700 -0.154 0.000 0.948 212 E HN 0.469 nan 8.360 nan 0.000 0.444 213 I N 1.634 122.164 120.570 -0.067 0.000 2.800 213 I HA 0.132 4.309 4.170 0.011 0.000 0.294 213 I C -1.330 174.718 176.117 -0.115 0.000 1.538 213 I CA -0.201 61.027 61.300 -0.120 0.000 1.010 213 I CB 2.160 39.941 38.000 -0.365 0.000 1.381 213 I HN 0.291 nan 8.210 nan 0.000 0.462 214 T N 6.809 121.296 114.554 -0.111 0.000 2.829 214 T HA 0.711 5.067 4.350 0.011 0.000 0.280 214 T C -1.168 173.473 174.700 -0.098 0.000 0.999 214 T CA -0.454 61.593 62.100 -0.088 0.000 0.983 214 T CB 1.595 70.422 68.868 -0.068 0.000 0.968 214 T HN 0.236 nan 8.240 nan 0.000 0.446 215 L N 3.500 124.670 121.223 -0.088 0.000 2.409 215 L HA 0.731 5.077 4.340 0.011 0.000 0.272 215 L C 0.134 176.956 176.870 -0.080 0.000 0.980 215 L CA -0.277 54.497 54.840 -0.110 0.000 0.826 215 L CB 1.975 43.966 42.059 -0.113 0.000 1.268 215 L HN 0.950 nan 8.230 nan 0.000 0.407 216 T N -1.626 112.872 114.554 -0.093 0.000 2.900 216 T HA 0.609 4.965 4.350 0.011 0.000 0.303 216 T C -1.227 173.461 174.700 -0.021 0.000 1.142 216 T CA -0.759 61.334 62.100 -0.012 0.000 1.007 216 T CB 1.066 69.943 68.868 0.015 0.000 1.156 216 T HN 0.312 nan 8.240 nan 0.000 0.490 217 W N 0.998 122.392 121.300 0.156 0.000 2.520 217 W HA 0.614 5.280 4.660 0.010 0.000 0.323 217 W C 0.253 176.876 176.519 0.172 0.000 1.062 217 W CA -0.528 56.952 57.345 0.225 0.000 1.215 217 W CB 1.772 31.378 29.460 0.244 0.000 1.340 217 W HN 0.646 nan 8.180 nan 0.000 0.516 218 Q N 2.236 122.328 119.800 0.487 0.000 2.348 218 Q HA 0.530 4.877 4.340 0.011 0.000 0.271 218 Q C -0.745 175.336 176.000 0.136 0.000 1.067 218 Q CA -1.301 54.639 55.803 0.228 0.000 0.839 218 Q CB 2.869 31.665 28.738 0.097 0.000 1.354 218 Q HN 0.363 nan 8.270 nan 0.000 0.447 219 R N 1.644 122.097 120.500 -0.078 0.000 2.409 219 R HA 0.151 4.498 4.340 0.011 0.000 0.313 219 R C -1.064 175.134 176.300 -0.169 0.000 0.953 219 R CA -0.240 55.640 56.100 -0.365 0.000 0.849 219 R CB 0.658 30.623 30.300 -0.558 0.000 1.171 219 R HN 0.641 nan 8.270 nan 0.000 0.458 220 D N 3.672 124.003 120.400 -0.115 0.000 2.733 220 D HA -0.206 4.440 4.640 0.011 0.000 0.232 220 D C 0.796 177.089 176.300 -0.012 0.000 1.161 220 D CA 2.002 55.981 54.000 -0.034 0.000 0.653 220 D CB -1.022 39.757 40.800 -0.035 0.000 1.052 220 D HN 1.066 nan 8.370 nan 0.000 0.424 221 G N -0.741 108.064 108.800 0.009 0.000 2.176 221 G HA2 -0.310 3.657 3.960 0.011 0.000 0.253 221 G HA3 -0.310 3.657 3.960 0.011 0.000 0.253 221 G C -0.016 174.866 174.900 -0.030 0.000 0.979 221 G CA 0.459 45.559 45.100 -0.001 0.000 0.641 221 G HN 0.668 nan 8.290 nan 0.000 0.530 222 E N 0.966 121.150 120.200 -0.028 0.000 2.195 222 E HA 0.542 4.899 4.350 0.011 0.000 0.271 222 E C -1.207 175.390 176.600 -0.005 0.000 0.923 222 E CA -1.094 55.291 56.400 -0.025 0.000 0.790 222 E CB 1.750 31.438 29.700 -0.020 0.000 1.155 222 E HN 0.178 nan 8.360 nan 0.000 0.402 223 D N 2.162 122.560 120.400 -0.003 0.000 2.414 223 D HA 0.008 4.654 4.640 0.011 0.000 0.242 223 D C 0.180 176.519 176.300 0.064 0.000 1.129 223 D CA 0.177 54.196 54.000 0.031 0.000 0.885 223 D CB 0.966 41.772 40.800 0.011 0.000 1.198 223 D HN 0.359 nan 8.370 nan 0.000 0.437 224 Q N 1.007 120.883 119.800 0.127 0.000 2.241 224 Q HA 0.030 4.376 4.340 0.011 0.000 0.296 224 Q C 1.441 177.522 176.000 0.136 0.000 0.889 224 Q CA -0.087 55.801 55.803 0.141 0.000 1.089 224 Q CB 0.450 29.317 28.738 0.216 0.000 1.195 224 Q HN 0.621 nan 8.270 nan 0.000 0.451 225 T N -1.115 113.498 114.554 0.098 0.000 2.684 225 T HA -0.235 4.122 4.350 0.011 0.000 0.267 225 T C 1.525 176.267 174.700 0.070 0.000 1.036 225 T CA 1.539 63.690 62.100 0.084 0.000 1.148 225 T CB 0.319 69.218 68.868 0.051 0.000 0.863 225 T HN 0.083 nan 8.240 nan 0.000 0.436 226 Q N 0.806 120.638 119.800 0.054 0.000 2.437 226 Q HA 0.062 4.408 4.340 0.011 0.000 0.210 226 Q C 1.538 177.565 176.000 0.046 0.000 0.972 226 Q CA 1.098 56.927 55.803 0.042 0.000 0.903 226 Q CB -0.017 28.739 28.738 0.031 0.000 0.967 226 Q HN 0.662 nan 8.270 nan 0.000 0.486 227 D N -1.091 119.346 120.400 0.061 0.000 2.369 227 D HA 0.053 4.700 4.640 0.011 0.000 0.211 227 D C -0.313 176.020 176.300 0.055 0.000 1.077 227 D CA 0.234 54.265 54.000 0.051 0.000 0.842 227 D CB 0.637 41.470 40.800 0.054 0.000 0.947 227 D HN 0.059 nan 8.370 nan 0.000 0.509 228 T N 0.837 115.447 114.554 0.093 0.000 2.875 228 T HA 0.179 4.536 4.350 0.011 0.000 0.284 228 T C 0.042 174.810 174.700 0.113 0.000 0.995 228 T CA -0.436 61.748 62.100 0.139 0.000 1.060 228 T CB 2.439 71.448 68.868 0.233 0.000 0.967 228 T HN -0.062 nan 8.240 nan 0.000 0.476 229 E N 2.561 122.848 120.200 0.145 0.000 2.109 229 E HA 0.399 4.756 4.350 0.011 0.000 0.278 229 E C -1.368 175.272 176.600 0.066 0.000 0.954 229 E CA -0.726 55.739 56.400 0.110 0.000 0.779 229 E CB 0.578 30.389 29.700 0.184 0.000 1.093 229 E HN 0.271 nan 8.360 nan 0.000 0.401 230 L N 6.816 128.005 121.223 -0.056 0.000 2.319 230 L HA 0.294 4.641 4.340 0.011 0.000 0.281 230 L C -0.636 176.036 176.870 -0.330 0.000 1.005 230 L CA -0.816 53.933 54.840 -0.152 0.000 0.828 230 L CB 1.393 43.413 42.059 -0.064 0.000 1.227 230 L HN 0.415 nan 8.230 nan 0.000 0.415 231 V N 1.738 121.261 119.914 -0.653 0.000 3.003 231 V HA 0.472 4.598 4.120 0.011 0.000 0.305 231 V C 0.356 176.251 176.094 -0.331 0.000 1.078 231 V CA -0.810 61.132 62.300 -0.596 0.000 1.083 231 V CB 0.922 32.174 31.823 -0.952 0.000 1.039 231 V HN 0.881 nan 8.190 nan 0.000 0.481 232 E N 1.988 122.054 120.200 -0.223 0.000 2.465 232 E HA 0.120 4.476 4.350 0.011 0.000 0.260 232 E C 0.152 176.702 176.600 -0.083 0.000 0.980 232 E CA 0.251 56.576 56.400 -0.125 0.000 0.927 232 E CB 0.172 29.819 29.700 -0.088 0.000 0.934 232 E HN 0.920 nan 8.360 nan 0.000 0.459 233 T N 6.117 120.660 114.554 -0.019 0.000 2.908 233 T HA 0.081 4.438 4.350 0.011 0.000 0.301 233 T C 0.004 174.778 174.700 0.124 0.000 1.019 233 T CA 0.232 62.385 62.100 0.088 0.000 1.152 233 T CB -0.037 68.894 68.868 0.105 0.000 0.966 233 T HN 0.490 nan 8.240 nan 0.000 0.540 234 R N 3.442 124.053 120.500 0.186 0.000 2.686 234 R HA 0.560 4.906 4.340 0.011 0.000 0.286 234 R C -3.224 173.181 176.300 0.176 0.000 0.969 234 R CA -2.493 53.703 56.100 0.161 0.000 0.898 234 R CB 1.504 31.858 30.300 0.090 0.000 1.183 234 R HN 0.275 nan 8.270 nan 0.000 0.456 235 P HA 0.063 nan 4.420 nan 0.000 0.276 235 P C 0.021 177.207 177.300 -0.190 0.000 1.230 235 P CA -0.097 62.858 63.100 -0.242 0.000 0.776 235 P CB 1.651 33.258 31.700 -0.155 0.000 0.888 236 A N 3.186 125.837 122.820 -0.282 0.000 2.067 236 A HA 0.249 4.576 4.320 0.011 0.000 0.217 236 A C 1.698 179.204 177.584 -0.129 0.000 1.156 236 A CA 1.514 53.459 52.037 -0.154 0.000 0.683 236 A CB -1.211 17.699 19.000 -0.150 0.000 0.808 236 A HN 0.705 nan 8.150 nan 0.000 0.455 237 G N -0.226 108.470 108.800 -0.172 0.000 2.218 237 G HA2 -0.247 3.720 3.960 0.011 0.000 0.216 237 G HA3 -0.247 3.720 3.960 0.011 0.000 0.216 237 G C 0.362 175.192 174.900 -0.117 0.000 0.994 237 G CA 0.803 45.831 45.100 -0.120 0.000 0.637 237 G HN 0.813 nan 8.290 nan 0.000 0.505 238 D N -0.255 120.062 120.400 -0.138 0.000 2.431 238 D HA 0.455 5.101 4.640 0.011 0.000 0.213 238 D C 1.668 177.896 176.300 -0.120 0.000 1.130 238 D CA 0.664 54.600 54.000 -0.106 0.000 0.834 238 D CB -0.145 40.605 40.800 -0.083 0.000 0.985 238 D HN 1.580 nan 8.370 nan 0.000 0.504 239 G N -0.057 108.635 108.800 -0.179 0.000 2.213 239 G HA2 -0.226 3.741 3.960 0.011 0.000 0.226 239 G HA3 -0.226 3.741 3.960 0.011 0.000 0.226 239 G C 0.488 175.268 174.900 -0.201 0.000 0.992 239 G CA 0.291 45.294 45.100 -0.162 0.000 0.632 239 G HN 0.802 nan 8.290 nan 0.000 0.511 240 T N -1.470 112.908 114.554 -0.294 0.000 2.937 240 T HA 0.828 5.184 4.350 0.011 0.000 0.283 240 T C -0.235 174.007 174.700 -0.763 0.000 1.012 240 T CA -0.826 61.102 62.100 -0.286 0.000 0.997 240 T CB 2.285 71.081 68.868 -0.120 0.000 1.136 240 T HN 0.387 nan 8.240 nan 0.000 0.551 241 F N -0.361 119.315 119.950 -0.457 0.000 2.611 241 F HA 0.650 5.184 4.527 0.011 0.000 0.324 241 F C 0.374 175.651 175.800 -0.872 0.000 1.061 241 F CA -0.953 56.654 58.000 -0.655 0.000 0.954 241 F CB 2.413 40.974 39.000 -0.730 0.000 1.301 241 F HN 0.560 nan 8.300 nan 0.000 0.482 242 Q N 1.051 120.745 119.800 -0.177 0.000 2.421 242 Q HA 0.582 4.929 4.340 0.011 0.000 0.280 242 Q C -1.471 174.766 176.000 0.395 0.000 1.085 242 Q CA -1.257 54.667 55.803 0.203 0.000 0.807 242 Q CB 3.804 32.700 28.738 0.264 0.000 1.405 242 Q HN 0.543 nan 8.270 nan 0.000 0.419 243 K N 1.533 122.234 120.400 0.502 0.000 2.568 243 K HA 0.526 4.853 4.320 0.011 0.000 0.273 243 K C -1.954 174.714 176.600 0.114 0.000 0.951 243 K CA -0.595 55.827 56.287 0.225 0.000 0.854 243 K CB 1.917 34.564 32.500 0.245 0.000 1.424 243 K HN 0.734 nan 8.250 nan 0.000 0.427 244 W N 0.931 122.103 121.300 -0.212 0.000 3.062 244 W HA 0.827 5.494 4.660 0.012 0.000 0.336 244 W C -1.948 174.429 176.519 -0.237 0.000 1.224 244 W CA -1.107 55.973 57.345 -0.442 0.000 1.159 244 W CB 1.330 30.067 29.460 -1.206 0.000 1.454 244 W HN 0.695 nan 8.180 nan 0.000 0.569 245 A N 1.170 124.205 122.820 0.358 0.000 2.449 245 A HA 0.899 5.225 4.320 0.011 0.000 0.302 245 A C -1.528 176.484 177.584 0.713 0.000 1.048 245 A CA -0.479 51.827 52.037 0.449 0.000 0.708 245 A CB 1.427 20.590 19.000 0.271 0.000 1.274 245 A HN 1.406 nan 8.150 nan 0.000 0.410 246 A N 0.652 123.856 122.820 0.640 0.000 2.435 246 A HA 0.857 5.183 4.320 0.011 0.000 0.304 246 A C -1.141 176.466 177.584 0.038 0.000 1.064 246 A CA -0.553 51.699 52.037 0.358 0.000 0.727 246 A CB 1.636 20.733 19.000 0.161 0.000 1.284 246 A HN 2.134 nan 8.150 nan 0.000 0.415 247 V N 1.612 121.310 119.914 -0.360 0.000 2.962 247 V HA 0.720 4.846 4.120 0.011 0.000 0.313 247 V C -1.187 174.668 176.094 -0.397 0.000 1.099 247 V CA -0.505 61.536 62.300 -0.431 0.000 0.971 247 V CB 2.240 33.641 31.823 -0.703 0.000 1.028 247 V HN 0.848 nan 8.190 nan 0.000 0.430 248 V N 5.924 125.669 119.914 -0.282 0.000 2.398 248 V HA 0.620 4.747 4.120 0.011 0.000 0.286 248 V C -0.270 175.657 176.094 -0.278 0.000 1.026 248 V CA -0.356 61.789 62.300 -0.259 0.000 0.868 248 V CB 1.525 33.258 31.823 -0.150 0.000 0.982 248 V HN 0.661 nan 8.190 nan 0.000 0.443 249 V N 6.771 126.479 119.914 -0.342 0.000 2.823 249 V HA 0.511 4.637 4.120 0.011 0.000 0.312 249 V C -2.483 173.495 176.094 -0.193 0.000 1.072 249 V CA -2.298 59.787 62.300 -0.358 0.000 0.937 249 V CB 2.883 34.262 31.823 -0.740 0.000 1.013 249 V HN 0.708 nan 8.190 nan 0.000 0.430 250 P HA 0.176 nan 4.420 nan 0.000 0.271 250 P C -0.510 176.764 177.300 -0.043 0.000 1.216 250 P CA 0.039 63.125 63.100 -0.023 0.000 0.771 250 P CB 0.364 32.076 31.700 0.021 0.000 0.864 251 S N 2.210 117.893 115.700 -0.029 0.000 2.537 251 S HA 0.360 4.837 4.470 0.011 0.000 0.286 251 S C 1.556 176.151 174.600 -0.008 0.000 1.299 251 S CA 1.007 59.191 58.200 -0.027 0.000 1.067 251 S CB -0.257 62.935 63.200 -0.013 0.000 0.864 251 S HN 0.895 nan 8.310 nan 0.000 0.494 252 G N 2.614 111.404 108.800 -0.016 0.000 2.259 252 G HA2 -0.210 3.757 3.960 0.011 0.000 0.217 252 G HA3 -0.210 3.757 3.960 0.011 0.000 0.217 252 G C 0.439 175.353 174.900 0.024 0.000 1.001 252 G CA -0.011 45.089 45.100 0.001 0.000 0.627 252 G HN 0.616 nan 8.290 nan 0.000 0.501 253 Q N 0.012 119.834 119.800 0.036 0.000 2.219 253 Q HA 0.293 4.639 4.340 0.011 0.000 0.209 253 Q C 1.731 177.843 176.000 0.187 0.000 0.854 253 Q CA 0.228 56.102 55.803 0.119 0.000 0.960 253 Q CB 0.362 29.211 28.738 0.185 0.000 1.116 253 Q HN 0.599 nan 8.270 nan 0.000 0.500 254 E N 1.456 121.677 120.200 0.035 0.000 2.114 254 E HA -0.265 4.092 4.350 0.011 0.000 0.199 254 E C 1.918 178.685 176.600 0.279 0.000 1.008 254 E CA 1.601 57.980 56.400 -0.036 0.000 0.810 254 E CB 0.031 29.522 29.700 -0.348 0.000 0.739 254 E HN 0.347 nan 8.360 nan 0.000 0.456 255 Q N 0.676 120.621 119.800 0.242 0.000 2.436 255 Q HA -0.084 4.262 4.340 0.011 0.000 0.209 255 Q C 1.362 177.520 176.000 0.262 0.000 0.965 255 Q CA 1.025 56.997 55.803 0.282 0.000 0.910 255 Q CB -0.137 28.711 28.738 0.183 0.000 0.980 255 Q HN 0.308 nan 8.270 nan 0.000 0.491 256 R N -0.591 120.063 120.500 0.256 0.000 2.276 256 R HA 0.091 4.438 4.340 0.011 0.000 0.203 256 R C -0.050 176.313 176.300 0.105 0.000 1.017 256 R CA 0.341 56.519 56.100 0.130 0.000 1.010 256 R CB 0.056 30.363 30.300 0.013 0.000 0.900 256 R HN 0.209 nan 8.270 nan 0.000 0.469 257 Y N 0.584 121.068 120.300 0.306 0.000 2.341 257 Y HA 0.202 4.758 4.550 0.010 0.000 0.337 257 Y C 0.464 176.708 175.900 0.574 0.000 1.014 257 Y CA -0.637 57.722 58.100 0.432 0.000 1.111 257 Y CB 1.898 40.595 38.460 0.396 0.000 1.194 257 Y HN -0.102 nan 8.280 nan 0.000 0.462 258 T N -0.436 114.493 114.554 0.625 0.000 2.893 258 T HA 0.505 4.862 4.350 0.011 0.000 0.291 258 T C -0.951 173.809 174.700 0.099 0.000 1.028 258 T CA -0.890 61.391 62.100 0.301 0.000 0.995 258 T CB 1.323 70.270 68.868 0.132 0.000 1.051 258 T HN 0.740 nan 8.240 nan 0.000 0.470 259 c N 3.376 121.693 118.600 -0.471 0.000 2.355 259 c HA 0.655 5.231 4.570 0.011 0.000 0.332 259 c C -0.565 173.138 174.090 -0.646 0.000 1.255 259 c CA -0.373 55.497 56.329 -0.765 0.000 1.792 259 c CB -0.450 41.340 42.510 -1.202 0.000 2.300 259 c HN 1.012 nan 8.230 nan 0.000 0.515 260 H N 4.055 122.945 119.070 -0.299 0.000 2.547 260 H HA 0.556 5.119 4.556 0.011 0.000 0.342 260 H C -0.954 174.268 175.328 -0.177 0.000 1.048 260 H CA -0.340 55.599 56.048 -0.181 0.000 1.204 260 H CB 1.900 31.593 29.762 -0.114 0.000 1.493 260 H HN 0.534 nan 8.280 nan 0.000 0.511 261 V N 4.149 124.015 119.914 -0.079 0.000 2.487 261 V HA 0.233 4.360 4.120 0.011 0.000 0.298 261 V C -0.399 175.660 176.094 -0.059 0.000 1.028 261 V CA -0.810 61.431 62.300 -0.099 0.000 0.860 261 V CB 1.999 33.744 31.823 -0.129 0.000 0.991 261 V HN 0.724 nan 8.190 nan 0.000 0.427 262 Q N 4.221 123.986 119.800 -0.058 0.000 2.340 262 Q HA 0.645 4.992 4.340 0.011 0.000 0.268 262 Q C -1.090 174.902 176.000 -0.014 0.000 1.031 262 Q CA -0.638 55.144 55.803 -0.035 0.000 0.804 262 Q CB 2.856 31.567 28.738 -0.046 0.000 1.286 262 Q HN 0.842 nan 8.270 nan 0.000 0.448 263 H N 1.114 120.118 119.070 -0.110 0.000 3.064 263 H HA 0.027 4.589 4.556 0.011 0.000 0.352 263 H C -0.174 175.116 175.328 -0.063 0.000 1.260 263 H CA -0.212 55.763 56.048 -0.122 0.000 1.160 263 H CB 1.918 31.579 29.762 -0.168 0.000 1.879 263 H HN 0.912 nan 8.280 nan 0.000 0.544 264 E N 1.581 121.460 120.200 -0.535 0.000 2.268 264 E HA -0.015 4.342 4.350 0.011 0.000 0.195 264 E C 1.223 177.815 176.600 -0.013 0.000 0.995 264 E CA 1.082 57.340 56.400 -0.236 0.000 0.836 264 E CB -0.038 29.501 29.700 -0.269 0.000 0.763 264 E HN 0.612 nan 8.360 nan 0.000 0.491 265 G N 1.112 110.046 108.800 0.223 0.000 2.880 265 G HA2 0.098 4.064 3.960 0.011 0.000 0.209 265 G HA3 0.098 4.064 3.960 0.011 0.000 0.209 265 G C 0.467 175.471 174.900 0.172 0.000 1.157 265 G CA -0.341 44.911 45.100 0.253 0.000 0.779 265 G HN 0.081 nan 8.290 nan 0.000 0.539 266 L N 1.252 122.565 121.223 0.151 0.000 2.319 266 L HA 0.233 4.580 4.340 0.011 0.000 0.280 266 L C -0.872 176.025 176.870 0.045 0.000 1.099 266 L CA -1.651 53.234 54.840 0.076 0.000 0.828 266 L CB 1.463 43.554 42.059 0.053 0.000 1.150 266 L HN -0.052 nan 8.230 nan 0.000 0.442 267 P HA -0.092 nan 4.420 nan 0.000 0.216 267 P C -0.348 176.959 177.300 0.012 0.000 1.150 267 P CA 1.386 64.499 63.100 0.022 0.000 0.837 267 P CB 0.265 31.977 31.700 0.020 0.000 0.786 268 K N -1.108 119.298 120.400 0.010 0.000 2.469 268 K HA 0.445 4.772 4.320 0.011 0.000 0.254 268 K C -2.855 173.746 176.600 0.001 0.000 0.939 268 K CA -2.456 53.833 56.287 0.004 0.000 0.812 268 K CB 1.612 34.113 32.500 0.001 0.000 1.301 268 K HN -0.238 nan 8.250 nan 0.000 0.433 269 P HA 0.039 nan 4.420 nan 0.000 0.265 269 P C -0.901 176.390 177.300 -0.015 0.000 1.193 269 P CA 0.097 63.194 63.100 -0.004 0.000 0.765 269 P CB 0.405 32.109 31.700 0.006 0.000 0.823 270 L N 2.298 123.496 121.223 -0.042 0.000 2.334 270 L HA 0.450 4.796 4.340 0.011 0.000 0.275 270 L C 0.640 177.428 176.870 -0.137 0.000 1.036 270 L CA -0.283 54.511 54.840 -0.076 0.000 0.807 270 L CB 1.213 43.218 42.059 -0.089 0.000 1.231 270 L HN 0.232 nan 8.230 nan 0.000 0.438 271 T N 3.702 118.153 114.554 -0.172 0.000 2.772 271 T HA 0.512 4.868 4.350 0.011 0.000 0.288 271 T C -0.220 174.301 174.700 -0.298 0.000 0.994 271 T CA -0.441 61.455 62.100 -0.340 0.000 0.951 271 T CB 0.679 69.391 68.868 -0.261 0.000 0.933 271 T HN 0.245 nan 8.240 nan 0.000 0.447 272 L N 4.332 125.328 121.223 -0.379 0.000 2.307 272 L HA 0.640 4.987 4.340 0.011 0.000 0.282 272 L C 0.505 177.173 176.870 -0.336 0.000 1.051 272 L CA -0.781 53.863 54.840 -0.327 0.000 0.804 272 L CB 1.315 43.165 42.059 -0.349 0.000 1.197 272 L HN 0.473 nan 8.230 nan 0.000 0.431 273 R N 1.465 121.788 120.500 -0.296 0.000 2.867 273 R HA 0.267 4.614 4.340 0.011 0.000 0.268 273 R C -0.838 175.307 176.300 -0.258 0.000 1.014 273 R CA -0.595 55.394 56.100 -0.186 0.000 0.946 273 R CB 1.534 31.805 30.300 -0.049 0.000 1.208 273 R HN 0.566 nan 8.270 nan 0.000 0.477 274 W N 1.259 122.625 121.300 0.110 0.000 3.223 274 W HA 0.139 4.805 4.660 0.010 0.000 0.389 274 W C 0.301 176.852 176.519 0.054 0.000 1.118 274 W CA -0.001 57.400 57.345 0.094 0.000 1.902 274 W CB 0.661 30.199 29.460 0.129 0.000 1.094 274 W HN 0.550 nan 8.180 nan 0.000 0.666 275 E N 0.000 120.315 120.200 0.192 0.000 2.725 275 E HA 0.000 4.356 4.350 0.011 0.000 0.291 275 E CA 0.000 56.475 56.400 0.125 0.000 0.976 275 E CB 0.000 29.775 29.700 0.125 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440