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 2v2x_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 TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.787 174.900 -0.188 0.000 0.946 1 G CA 0.000 45.059 45.100 -0.067 0.000 0.502 2 S N 0.111 115.660 115.700 -0.252 0.000 2.603 2 S HA 0.657 5.127 4.470 -0.000 0.000 0.268 2 S C -0.487 173.796 174.600 -0.529 0.000 1.317 2 S CA -0.309 57.758 58.200 -0.222 0.000 1.012 2 S CB 0.453 63.585 63.200 -0.114 0.000 0.926 2 S HN 0.514 nan 8.310 nan 0.000 0.539 3 H N -0.086 118.977 119.070 -0.011 0.000 2.977 3 H HA 0.641 5.197 4.556 -0.000 0.000 0.350 3 H C -0.738 174.573 175.328 -0.028 0.000 1.238 3 H CA -0.708 55.314 56.048 -0.044 0.000 1.124 3 H CB 1.899 31.577 29.762 -0.139 0.000 1.866 3 H HN 0.701 nan 8.280 nan 0.000 0.550 4 S N 0.651 116.428 115.700 0.128 0.000 2.556 4 S HA 0.541 5.010 4.470 -0.000 0.000 0.271 4 S C -0.822 173.852 174.600 0.123 0.000 1.135 4 S CA -0.968 57.296 58.200 0.105 0.000 0.858 4 S CB 2.643 65.891 63.200 0.080 0.000 1.114 4 S HN 0.588 nan 8.310 nan 0.000 0.468 5 M N 2.114 121.799 119.600 0.142 0.000 2.311 5 M HA 0.608 5.088 4.480 -0.000 0.000 0.325 5 M C -1.371 175.008 176.300 0.132 0.000 1.061 5 M CA -0.370 55.030 55.300 0.168 0.000 0.957 5 M CB 1.451 34.185 32.600 0.224 0.000 1.646 5 M HN 0.886 nan 8.290 nan 0.000 0.434 6 R N 3.330 123.856 120.500 0.045 0.000 2.621 6 R HA 0.484 4.824 4.340 -0.000 0.000 0.284 6 R C -2.042 174.018 176.300 -0.399 0.000 0.998 6 R CA -0.668 55.337 56.100 -0.158 0.000 0.895 6 R CB 2.118 32.298 30.300 -0.200 0.000 1.195 6 R HN 0.593 nan 8.270 nan 0.000 0.450 7 Y N 1.589 121.600 120.300 -0.482 0.000 2.409 7 Y HA 0.505 5.055 4.550 -0.000 0.000 0.339 7 Y C -0.470 174.764 175.900 -1.110 0.000 1.033 7 Y CA -0.573 57.114 58.100 -0.688 0.000 1.094 7 Y CB 1.415 39.422 38.460 -0.755 0.000 1.210 7 Y HN 0.389 nan 8.280 nan 0.000 0.456 8 F N 3.128 122.693 119.950 -0.643 0.000 2.529 8 F HA 0.606 5.133 4.527 -0.000 0.000 0.320 8 F C -1.249 174.089 175.800 -0.770 0.000 1.118 8 F CA -1.067 56.649 58.000 -0.473 0.000 0.915 8 F CB 1.290 40.161 39.000 -0.215 0.000 1.161 8 F HN 0.196 nan 8.300 nan 0.000 0.445 9 F N 0.643 120.665 119.950 0.121 0.000 2.547 9 F HA 0.644 5.171 4.527 -0.000 0.000 0.316 9 F C -0.304 175.612 175.800 0.193 0.000 1.121 9 F CA -0.872 57.168 58.000 0.066 0.000 0.911 9 F CB 2.450 41.522 39.000 0.120 0.000 1.179 9 F HN 0.219 nan 8.300 nan 0.000 0.443 10 T N 1.501 116.199 114.554 0.239 0.000 2.879 10 T HA 0.534 4.884 4.350 -0.000 0.000 0.290 10 T C -0.761 174.126 174.700 0.312 0.000 0.993 10 T CA -0.837 61.406 62.100 0.239 0.000 0.975 10 T CB 1.606 70.533 68.868 0.099 0.000 0.981 10 T HN 0.451 nan 8.240 nan 0.000 0.439 11 S N 2.028 117.952 115.700 0.373 0.000 2.502 11 S HA 0.693 5.162 4.470 -0.000 0.000 0.304 11 S C -0.499 174.220 174.600 0.199 0.000 1.097 11 S CA -0.705 57.715 58.200 0.366 0.000 1.045 11 S CB 1.385 64.882 63.200 0.494 0.000 1.019 11 S HN 0.528 nan 8.310 nan 0.000 0.481 12 V N 3.255 123.272 119.914 0.172 0.000 2.444 12 V HA 0.458 4.578 4.120 -0.000 0.000 0.294 12 V C 0.237 176.399 176.094 0.113 0.000 1.022 12 V CA -0.936 61.433 62.300 0.115 0.000 0.850 12 V CB 1.686 33.553 31.823 0.072 0.000 0.992 12 V HN 0.978 nan 8.190 nan 0.000 0.426 13 S N 4.976 120.744 115.700 0.113 0.000 2.564 13 S HA 0.493 4.963 4.470 -0.000 0.000 0.278 13 S C 0.134 174.775 174.600 0.068 0.000 1.333 13 S CA -0.673 57.590 58.200 0.104 0.000 1.048 13 S CB 0.487 63.766 63.200 0.131 0.000 0.900 13 S HN 0.897 nan 8.310 nan 0.000 0.505 14 R N 0.459 120.996 120.500 0.062 0.000 2.585 14 R HA 0.397 4.737 4.340 -0.000 0.000 0.278 14 R C -3.385 172.939 176.300 0.040 0.000 1.663 14 R CA -1.763 54.362 56.100 0.041 0.000 1.592 14 R CB 0.061 30.383 30.300 0.036 0.000 1.200 14 R HN 0.339 nan 8.270 nan 0.000 0.611 15 P HA 0.063 nan 4.420 nan 0.000 0.264 15 P C 0.880 178.197 177.300 0.029 0.000 1.193 15 P CA 1.286 64.410 63.100 0.040 0.000 0.763 15 P CB 1.041 32.769 31.700 0.046 0.000 0.810 16 G N 1.892 110.708 108.800 0.027 0.000 2.225 16 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.254 16 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.254 16 G C 0.720 175.632 174.900 0.020 0.000 0.988 16 G CA 0.205 45.318 45.100 0.021 0.000 0.625 16 G HN 0.846 nan 8.290 nan 0.000 0.527 17 R N 0.066 120.580 120.500 0.024 0.000 2.816 17 R HA 0.782 5.122 4.340 -0.000 0.000 0.382 17 R C 1.780 178.097 176.300 0.028 0.000 1.140 17 R CA 1.234 57.347 56.100 0.022 0.000 1.050 17 R CB -0.426 nan 30.300 nan 0.000 1.396 17 R HN 2.465 nan 8.270 nan 0.000 0.583 18 G N 0.152 108.970 108.800 0.030 0.000 2.728 18 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.294 18 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.294 18 G C -0.611 174.316 174.900 0.045 0.000 1.342 18 G CA -0.382 44.739 45.100 0.035 0.000 0.866 18 G HN 0.481 nan 8.290 nan 0.000 0.534 19 E N 1.299 121.530 120.200 0.052 0.000 2.422 19 E HA 0.249 4.599 4.350 -0.000 0.000 0.260 19 E C -1.745 174.907 176.600 0.086 0.000 1.108 19 E CA -0.654 55.785 56.400 0.064 0.000 0.943 19 E CB 0.136 29.875 29.700 0.065 0.000 0.961 19 E HN 0.393 nan 8.360 nan 0.000 0.443 20 P HA -0.001 nan 4.420 nan 0.000 0.267 20 P C -0.115 177.289 177.300 0.174 0.000 1.200 20 P CA 0.054 63.235 63.100 0.135 0.000 0.772 20 P CB 0.407 32.202 31.700 0.159 0.000 0.855 21 R N 2.547 123.146 120.500 0.166 0.000 2.347 21 R HA 0.337 4.676 4.340 -0.000 0.000 0.304 21 R C -1.196 175.279 176.300 0.292 0.000 1.072 21 R CA -0.026 56.184 56.100 0.183 0.000 0.980 21 R CB -0.682 29.686 30.300 0.112 0.000 0.986 21 R HN 0.399 nan 8.270 nan 0.000 0.448 22 F N 6.080 126.130 119.950 0.167 0.000 2.493 22 F HA 0.576 5.102 4.527 -0.000 0.000 0.329 22 F C -1.221 174.721 175.800 0.236 0.000 1.126 22 F CA -1.062 57.081 58.000 0.238 0.000 0.937 22 F CB 1.018 40.189 39.000 0.284 0.000 1.146 22 F HN 0.435 nan 8.300 nan 0.000 0.442 23 I N 5.944 126.240 120.570 -0.457 0.000 2.447 23 I HA 0.606 4.776 4.170 -0.000 0.000 0.287 23 I C -0.779 174.967 176.117 -0.619 0.000 1.023 23 I CA -0.812 60.242 61.300 -0.410 0.000 1.083 23 I CB 1.859 39.759 38.000 -0.167 0.000 1.245 23 I HN 0.768 nan 8.210 nan 0.000 0.434 24 A N 6.519 129.033 122.820 -0.510 0.000 2.318 24 A HA 0.882 5.202 4.320 -0.000 0.000 0.324 24 A C -0.617 176.830 177.584 -0.228 0.000 1.170 24 A CA -0.567 51.238 52.037 -0.386 0.000 0.810 24 A CB 1.391 20.330 19.000 -0.101 0.000 1.198 24 A HN 0.624 nan 8.150 nan 0.000 0.484 25 V N 0.018 119.785 119.914 -0.245 0.000 2.789 25 V HA 0.967 5.087 4.120 -0.000 0.000 0.311 25 V C 0.056 176.096 176.094 -0.090 0.000 1.073 25 V CA -0.108 62.105 62.300 -0.146 0.000 0.921 25 V CB 1.485 33.262 31.823 -0.076 0.000 1.009 25 V HN 1.373 nan 8.190 nan 0.000 0.426 26 G N 2.404 111.034 108.800 -0.284 0.000 2.415 26 G HA2 0.693 4.653 3.960 -0.000 0.000 0.327 26 G HA3 0.693 4.653 3.960 -0.000 0.000 0.327 26 G C -1.865 172.879 174.900 -0.259 0.000 1.182 26 G CA -0.620 44.186 45.100 -0.489 0.000 0.924 26 G HN 0.690 nan 8.290 nan 0.000 0.470 27 Y N 0.387 120.754 120.300 0.112 0.000 2.485 27 Y HA 0.529 5.079 4.550 -0.000 0.000 0.345 27 Y C -0.063 176.071 175.900 0.389 0.000 0.998 27 Y CA -0.769 57.544 58.100 0.356 0.000 1.059 27 Y CB 2.891 41.514 38.460 0.271 0.000 1.234 27 Y HN 0.359 nan 8.280 nan 0.000 0.461 28 V N 4.204 124.416 119.914 0.497 0.000 2.384 28 V HA 0.292 4.412 4.120 -0.000 0.000 0.287 28 V C -0.287 176.001 176.094 0.323 0.000 1.020 28 V CA -0.747 61.710 62.300 0.262 0.000 0.850 28 V CB 0.874 32.710 31.823 0.021 0.000 0.987 28 V HN 0.976 nan 8.190 nan 0.000 0.436 29 D N 3.214 123.769 120.400 0.259 0.000 3.608 29 D HA -0.244 4.396 4.640 -0.000 0.000 0.152 29 D C 0.683 177.156 176.300 0.289 0.000 0.971 29 D CA 1.787 55.923 54.000 0.226 0.000 1.072 29 D CB -0.312 40.635 40.800 0.245 0.000 0.507 29 D HN 0.706 nan 8.370 nan 0.000 0.520 30 D N 0.498 121.091 120.400 0.322 0.000 2.339 30 D HA 0.056 4.696 4.640 -0.000 0.000 0.217 30 D C 0.019 176.708 176.300 0.648 0.000 1.050 30 D CA 0.552 54.788 54.000 0.393 0.000 0.856 30 D CB 0.125 41.088 40.800 0.272 0.000 0.922 30 D HN 0.109 nan 8.370 nan 0.000 0.518 31 T N 1.400 116.313 114.554 0.598 0.000 2.743 31 T HA 0.130 4.480 4.350 -0.000 0.000 0.292 31 T C 0.153 174.980 174.700 0.213 0.000 0.972 31 T CA -0.479 61.882 62.100 0.435 0.000 0.967 31 T CB 2.220 71.369 68.868 0.468 0.000 0.926 31 T HN -0.043 nan 8.240 nan 0.000 0.459 32 Q N 2.644 122.311 119.800 -0.221 0.000 2.313 32 Q HA 0.247 4.587 4.340 -0.000 0.000 0.266 32 Q C -0.150 175.730 176.000 -0.201 0.000 0.989 32 Q CA -0.157 55.255 55.803 -0.651 0.000 0.890 32 Q CB 0.326 28.586 28.738 -0.797 0.000 1.200 32 Q HN 0.835 nan 8.270 nan 0.000 0.396 33 F N 2.621 122.358 119.950 -0.355 0.000 2.789 33 F HA 0.298 4.825 4.527 0.000 0.000 0.320 33 F C -0.470 175.172 175.800 -0.263 0.000 1.079 33 F CA -0.383 57.369 58.000 -0.414 0.000 1.205 33 F CB 0.298 38.924 39.000 -0.623 0.000 1.046 33 F HN 0.168 nan 8.300 nan 0.000 0.586 34 V N 0.614 120.054 119.914 -0.791 0.000 3.049 34 V HA 0.913 5.033 4.120 -0.000 0.000 0.309 34 V C -1.061 174.861 176.094 -0.286 0.000 1.148 34 V CA -1.166 60.877 62.300 -0.427 0.000 0.990 34 V CB 1.975 33.561 31.823 -0.396 0.000 1.039 34 V HN 0.555 nan 8.190 nan 0.000 0.430 35 R N 2.059 122.489 120.500 -0.118 0.000 2.707 35 R HA 0.859 5.199 4.340 -0.000 0.000 0.272 35 R C -1.846 174.494 176.300 0.068 0.000 1.011 35 R CA -0.603 55.452 56.100 -0.076 0.000 0.893 35 R CB 1.761 31.986 30.300 -0.125 0.000 1.233 35 R HN 0.937 nan 8.270 nan 0.000 0.464 36 F N 1.153 121.062 119.950 -0.067 0.000 2.569 36 F HA 0.533 5.060 4.527 -0.000 0.000 0.312 36 F C -1.559 174.229 175.800 -0.020 0.000 1.109 36 F CA -0.663 57.344 58.000 0.011 0.000 0.919 36 F CB 2.389 41.471 39.000 0.136 0.000 1.211 36 F HN 0.713 nan 8.300 nan 0.000 0.446 37 D N 2.687 122.704 120.400 -0.638 0.000 2.696 37 D HA 0.184 4.824 4.640 -0.000 0.000 0.251 37 D C 0.615 176.627 176.300 -0.480 0.000 1.188 37 D CA 0.003 53.786 54.000 -0.361 0.000 0.876 37 D CB 2.185 42.845 40.800 -0.234 0.000 1.334 37 D HN 0.567 nan 8.370 nan 0.000 0.540 38 S N 2.719 118.404 115.700 -0.025 0.000 2.400 38 S HA -0.199 4.271 4.470 -0.000 0.000 0.232 38 S C 0.935 175.532 174.600 -0.005 0.000 1.025 38 S CA 1.061 59.340 58.200 0.132 0.000 0.993 38 S CB 0.022 63.435 63.200 0.355 0.000 0.808 38 S HN 0.421 nan 8.310 nan 0.000 0.478 39 D N 1.953 122.332 120.400 -0.036 0.000 2.349 39 D HA 0.456 5.096 4.640 -0.000 0.000 0.215 39 D C 0.806 177.059 176.300 -0.078 0.000 1.016 39 D CA 0.596 54.575 54.000 -0.035 0.000 0.870 39 D CB 0.051 40.843 40.800 -0.013 0.000 0.917 39 D HN 0.616 nan 8.370 nan 0.000 0.524 40 A N 0.309 123.041 122.820 -0.147 0.000 2.313 40 A HA 0.573 4.893 4.320 -0.000 0.000 0.261 40 A C 1.535 179.042 177.584 -0.127 0.000 1.090 40 A CA 0.245 52.192 52.037 -0.150 0.000 0.807 40 A CB 0.650 19.525 19.000 -0.208 0.000 1.055 40 A HN 0.114 nan 8.150 nan 0.000 0.492 41 A N 0.432 123.193 122.820 -0.098 0.000 1.897 41 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 41 A C 2.418 179.964 177.584 -0.063 0.000 1.181 41 A CA 2.197 54.193 52.037 -0.068 0.000 0.620 41 A CB -1.150 17.817 19.000 -0.054 0.000 0.821 41 A HN 1.656 nan 8.150 nan 0.000 0.443 42 S N -1.514 114.135 115.700 -0.084 0.000 2.382 42 S HA -0.193 4.277 4.470 -0.000 0.000 0.228 42 S C 0.883 175.476 174.600 -0.012 0.000 1.027 42 S CA 1.271 59.437 58.200 -0.057 0.000 0.991 42 S CB -0.373 62.780 63.200 -0.077 0.000 0.823 42 S HN 0.545 nan 8.310 nan 0.000 0.469 43 Q N 0.416 120.189 119.800 -0.045 0.000 2.457 43 Q HA -0.151 4.188 4.340 -0.000 0.000 0.283 43 Q C -0.499 175.700 176.000 0.333 0.000 1.234 43 Q CA 1.055 56.933 55.803 0.125 0.000 0.877 43 Q CB -1.693 27.141 28.738 0.160 0.000 1.250 43 Q HN 0.763 nan 8.270 nan 0.000 0.481 44 R N -0.639 120.001 120.500 0.233 0.000 2.837 44 R HA 0.586 4.926 4.340 -0.000 0.000 0.271 44 R C 0.052 176.584 176.300 0.387 0.000 0.993 44 R CA -1.301 54.977 56.100 0.296 0.000 0.931 44 R CB 0.938 31.314 30.300 0.126 0.000 1.206 44 R HN 0.082 nan 8.270 nan 0.000 0.474 45 M N 1.866 121.710 119.600 0.406 0.000 2.248 45 M HA 0.049 4.529 4.480 -0.000 0.000 0.345 45 M C -0.753 175.682 176.300 0.224 0.000 1.243 45 M CA 1.199 56.724 55.300 0.375 0.000 1.090 45 M CB 0.335 33.152 32.600 0.362 0.000 1.683 45 M HN 0.398 nan 8.290 nan 0.000 0.450 46 E N 6.371 126.628 120.200 0.094 0.000 2.256 46 E HA 0.524 4.874 4.350 -0.000 0.000 0.267 46 E C -2.551 173.977 176.600 -0.119 0.000 0.892 46 E CA -2.114 54.187 56.400 -0.164 0.000 0.775 46 E CB 1.368 30.972 29.700 -0.161 0.000 1.207 46 E HN 0.473 nan 8.360 nan 0.000 0.420 47 P HA 0.158 nan 4.420 nan 0.000 0.275 47 P C -0.282 176.930 177.300 -0.147 0.000 1.228 47 P CA -0.337 62.721 63.100 -0.070 0.000 0.786 47 P CB 1.067 32.679 31.700 -0.147 0.000 0.927 48 R N 0.451 120.850 120.500 -0.169 0.000 2.538 48 R HA 0.462 4.802 4.340 -0.000 0.000 0.372 48 R C -0.095 176.064 176.300 -0.236 0.000 0.950 48 R CA -0.239 55.742 56.100 -0.197 0.000 1.168 48 R CB 0.773 30.946 30.300 -0.211 0.000 1.542 48 R HN 0.560 nan 8.270 nan 0.000 0.536 49 A N 1.621 124.231 122.820 -0.351 0.000 2.422 49 A HA 0.590 4.910 4.320 -0.000 0.000 0.302 49 A C -2.082 175.183 177.584 -0.533 0.000 1.041 49 A CA -1.271 50.443 52.037 -0.538 0.000 0.708 49 A CB 1.899 20.253 19.000 -1.077 0.000 1.257 49 A HN -0.194 nan 8.150 nan 0.000 0.414 50 P HA -0.144 nan 4.420 nan 0.000 0.218 50 P C 1.196 178.446 177.300 -0.084 0.000 1.148 50 P CA 1.341 64.357 63.100 -0.140 0.000 0.822 50 P CB -0.137 31.551 31.700 -0.021 0.000 0.784 51 W N -0.920 120.400 121.300 0.033 0.000 2.825 51 W HA 0.144 4.805 4.660 0.000 0.000 0.243 51 W C 1.090 177.630 176.519 0.033 0.000 1.293 51 W CA -0.283 57.077 57.345 0.025 0.000 1.403 51 W CB -1.126 28.333 29.460 -0.001 0.000 1.134 51 W HN -0.112 nan 8.180 nan 0.000 0.666 52 I N 1.210 121.674 120.570 -0.176 0.000 3.941 52 I HA 0.010 4.180 4.170 -0.000 0.000 0.321 52 I C 2.188 178.428 176.117 0.204 0.000 1.284 52 I CA 0.622 61.904 61.300 -0.029 0.000 1.226 52 I CB -0.103 37.788 38.000 -0.182 0.000 1.045 52 I HN -0.167 nan 8.210 nan 0.000 0.420 53 E N 0.204 120.494 120.200 0.150 0.000 2.204 53 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 53 E C 1.864 178.620 176.600 0.260 0.000 0.990 53 E CA 1.279 57.802 56.400 0.205 0.000 0.821 53 E CB -0.152 29.575 29.700 0.046 0.000 0.750 53 E HN 0.721 nan 8.360 nan 0.000 0.477 54 Q N 1.390 121.308 119.800 0.196 0.000 2.444 54 Q HA -0.026 4.314 4.340 -0.000 0.000 0.206 54 Q C 0.610 176.716 176.000 0.177 0.000 0.948 54 Q CA 0.470 56.377 55.803 0.175 0.000 0.946 54 Q CB -0.284 nan 28.738 nan 0.000 1.027 54 Q HN 0.080 nan 8.270 nan 0.000 0.513 55 E N 0.491 120.786 120.200 0.159 0.000 2.413 55 E HA 0.323 4.673 4.350 -0.000 0.000 0.263 55 E C 0.639 177.354 176.600 0.192 0.000 1.015 55 E CA 0.393 56.788 56.400 -0.009 0.000 0.916 55 E CB 0.778 30.099 29.700 -0.632 0.000 0.947 55 E HN 0.552 nan 8.360 nan 0.000 0.440 56 G N 2.749 111.651 108.800 0.170 0.000 2.653 56 G HA2 0.114 4.074 3.960 -0.000 0.000 0.265 56 G HA3 0.114 4.074 3.960 -0.000 0.000 0.265 56 G C -1.371 173.741 174.900 0.352 0.000 1.237 56 G CA -0.763 44.484 45.100 0.245 0.000 0.946 56 G HN 0.351 nan 8.290 nan 0.000 0.522 57 P HA -0.116 nan 4.420 nan 0.000 0.219 57 P C 1.205 178.656 177.300 0.251 0.000 1.146 57 P CA 1.119 64.410 63.100 0.319 0.000 0.808 57 P CB 0.357 32.181 31.700 0.206 0.000 0.779 58 E N -0.270 120.048 120.200 0.197 0.000 2.106 58 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 58 E C 2.111 178.790 176.600 0.131 0.000 0.984 58 E CA 1.021 57.511 56.400 0.150 0.000 0.806 58 E CB -1.306 28.478 29.700 0.140 0.000 0.750 58 E HN 0.221 nan 8.360 nan 0.000 0.458 59 Y N -0.762 119.537 120.300 -0.002 0.000 2.097 59 Y HA -0.246 4.304 4.550 0.000 0.000 0.282 59 Y C 1.878 177.642 175.900 -0.228 0.000 1.152 59 Y CA 2.437 60.434 58.100 -0.172 0.000 1.136 59 Y CB -0.549 37.712 38.460 -0.331 0.000 0.975 59 Y HN 0.107 nan 8.280 nan 0.000 0.498 60 W N 0.638 122.063 121.300 0.208 0.000 2.381 60 W HA -0.159 4.501 4.660 -0.000 0.000 0.301 60 W C 2.164 178.684 176.519 0.001 0.000 1.205 60 W CA 0.987 58.388 57.345 0.094 0.000 1.285 60 W CB -0.430 29.122 29.460 0.153 0.000 1.133 60 W HN 0.069 nan 8.180 nan 0.000 0.521 61 D N -0.441 120.088 120.400 0.215 0.000 2.097 61 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 61 D C 2.407 178.722 176.300 0.024 0.000 0.989 61 D CA 1.868 55.938 54.000 0.117 0.000 0.827 61 D CB -1.119 39.743 40.800 0.103 0.000 0.966 61 D HN 0.198 nan 8.370 nan 0.000 0.456 62 G N 0.826 109.600 108.800 -0.042 0.000 2.402 62 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.216 62 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.216 62 G C 1.523 176.317 174.900 -0.176 0.000 1.162 62 G CA 0.446 45.483 45.100 -0.105 0.000 0.777 62 G HN 0.133 nan 8.290 nan 0.000 0.539 63 E N 0.572 120.597 120.200 -0.291 0.000 2.106 63 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 63 E C 2.766 179.294 176.600 -0.119 0.000 0.984 63 E CA 1.196 57.419 56.400 -0.295 0.000 0.806 63 E CB -0.794 28.622 29.700 -0.473 0.000 0.750 63 E HN 0.321 nan 8.360 nan 0.000 0.458 64 T N 1.328 115.873 114.554 -0.014 0.000 2.684 64 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 64 T C 1.950 176.610 174.700 -0.067 0.000 1.036 64 T CA 1.563 63.676 62.100 0.021 0.000 1.148 64 T CB -0.140 68.795 68.868 0.112 0.000 0.863 64 T HN 0.168 nan 8.240 nan 0.000 0.436 65 R N 1.125 121.592 120.500 -0.055 0.000 2.080 65 R HA -0.124 4.215 4.340 -0.000 0.000 0.236 65 R C 2.354 178.593 176.300 -0.102 0.000 1.137 65 R CA 1.654 57.712 56.100 -0.071 0.000 0.943 65 R CB -0.113 30.157 30.300 -0.050 0.000 0.846 65 R HN 0.324 nan 8.270 nan 0.000 0.431 66 K N -0.244 120.095 120.400 -0.102 0.000 2.057 66 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 66 K C 2.018 178.598 176.600 -0.034 0.000 1.049 66 K CA 1.332 57.578 56.287 -0.069 0.000 0.931 66 K CB -0.206 32.241 32.500 -0.089 0.000 0.714 66 K HN 0.088 nan 8.250 nan 0.000 0.440 67 V N 1.776 121.597 119.914 -0.155 0.000 2.515 67 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 67 V C 1.780 177.647 176.094 -0.378 0.000 1.058 67 V CA 1.683 63.856 62.300 -0.211 0.000 1.064 67 V CB -0.187 31.507 31.823 -0.214 0.000 0.675 67 V HN 0.258 nan 8.190 nan 0.000 0.461 68 K N 0.005 120.145 120.400 -0.433 0.000 2.097 68 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 68 K C 2.219 178.626 176.600 -0.322 0.000 1.049 68 K CA 1.396 57.426 56.287 -0.427 0.000 0.933 68 K CB -0.381 31.962 32.500 -0.262 0.000 0.717 68 K HN 0.547 nan 8.250 nan 0.000 0.442 69 A N 0.885 123.574 122.820 -0.218 0.000 1.933 69 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 69 A C 1.659 179.069 177.584 -0.291 0.000 1.175 69 A CA 1.523 53.434 52.037 -0.211 0.000 0.628 69 A CB -0.666 18.232 19.000 -0.171 0.000 0.814 69 A HN 0.279 nan 8.150 nan 0.000 0.444 70 H N -0.860 117.973 119.070 -0.394 0.000 2.353 70 H HA -0.067 4.488 4.556 -0.000 0.000 0.300 70 H C 2.636 177.534 175.328 -0.717 0.000 1.090 70 H CA 1.616 57.362 56.048 -0.503 0.000 1.327 70 H CB -0.175 29.295 29.762 -0.488 0.000 1.383 70 H HN 0.511 nan 8.280 nan 0.000 0.508 71 S N -0.122 115.010 115.700 -0.946 0.000 2.353 71 S HA -0.262 4.208 4.470 -0.000 0.000 0.222 71 S C 2.230 176.519 174.600 -0.519 0.000 1.035 71 S CA 1.692 59.087 58.200 -1.342 0.000 1.025 71 S CB -0.135 62.304 63.200 -1.267 0.000 0.902 71 S HN 0.387 nan 8.310 nan 0.000 0.440 72 Q N 0.862 120.454 119.800 -0.347 0.000 2.061 72 Q HA -0.078 4.261 4.340 -0.000 0.000 0.204 72 Q C 2.063 177.992 176.000 -0.118 0.000 0.984 72 Q CA 2.577 58.270 55.803 -0.182 0.000 0.846 72 Q CB -1.339 27.307 28.738 -0.154 0.000 0.902 72 Q HN 0.585 nan 8.270 nan 0.000 0.421 73 T N 0.201 114.667 114.554 -0.147 0.000 2.624 73 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 73 T C 1.381 176.153 174.700 0.120 0.000 1.041 73 T CA 1.823 63.895 62.100 -0.047 0.000 1.159 73 T CB -0.524 68.277 68.868 -0.111 0.000 0.863 73 T HN 0.426 nan 8.240 nan 0.000 0.434 74 H N 0.869 119.929 119.070 -0.017 0.000 2.423 74 H HA 0.119 4.675 4.556 -0.000 0.000 0.297 74 H C 2.477 177.833 175.328 0.046 0.000 1.075 74 H CA 0.952 57.049 56.048 0.082 0.000 1.342 74 H CB -0.146 29.718 29.762 0.169 0.000 1.395 74 H HN 0.301 nan 8.280 nan 0.000 0.530 75 R N -0.390 120.179 120.500 0.116 0.000 2.073 75 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 75 R C 2.319 178.628 176.300 0.014 0.000 1.134 75 R CA 1.411 57.543 56.100 0.054 0.000 0.952 75 R CB -0.398 29.910 30.300 0.014 0.000 0.850 75 R HN 0.124 nan 8.270 nan 0.000 0.433 76 V N 1.724 121.636 119.914 -0.004 0.000 2.295 76 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 76 V C 1.656 177.702 176.094 -0.080 0.000 1.049 76 V CA 1.987 64.263 62.300 -0.042 0.000 1.024 76 V CB -0.506 31.293 31.823 -0.042 0.000 0.648 76 V HN 0.264 nan 8.190 nan 0.000 0.447 77 D N 0.156 120.527 120.400 -0.048 0.000 2.133 77 D HA -0.175 4.465 4.640 -0.000 0.000 0.195 77 D C 2.134 178.305 176.300 -0.216 0.000 0.997 77 D CA 1.310 55.228 54.000 -0.138 0.000 0.840 77 D CB -0.342 40.444 40.800 -0.023 0.000 0.947 77 D HN 0.344 nan 8.370 nan 0.000 0.452 78 L N 0.500 121.662 121.223 -0.102 0.000 2.042 78 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 78 L C 2.568 179.364 176.870 -0.124 0.000 1.076 78 L CA 1.496 56.294 54.840 -0.071 0.000 0.749 78 L CB -0.626 41.460 42.059 0.044 0.000 0.893 78 L HN 0.100 nan 8.230 nan 0.000 0.432 79 G N -1.090 107.639 108.800 -0.117 0.000 2.433 79 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 79 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 79 G C 1.546 176.306 174.900 -0.232 0.000 1.186 79 G CA 1.213 46.236 45.100 -0.128 0.000 0.779 79 G HN 0.282 nan 8.290 nan 0.000 0.543 80 T N 1.525 115.878 114.554 -0.335 0.000 2.665 80 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 80 T C 2.435 176.665 174.700 -0.783 0.000 1.035 80 T CA 1.206 62.953 62.100 -0.588 0.000 1.151 80 T CB -0.278 68.209 68.868 -0.635 0.000 0.862 80 T HN 0.138 nan 8.240 nan 0.000 0.438 81 L N 0.229 121.046 121.223 -0.676 0.000 2.056 81 L HA -0.045 4.294 4.340 -0.000 0.000 0.207 81 L C 2.901 179.589 176.870 -0.303 0.000 1.078 81 L CA 1.215 55.655 54.840 -0.667 0.000 0.749 81 L CB -0.472 40.831 42.059 -1.261 0.000 0.901 81 L HN 0.148 nan 8.230 nan 0.000 0.433 82 R N 0.173 120.529 120.500 -0.240 0.000 2.083 82 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 82 R C 2.242 178.528 176.300 -0.023 0.000 1.137 82 R CA 1.656 57.705 56.100 -0.084 0.000 0.951 82 R CB -0.528 29.734 30.300 -0.062 0.000 0.851 82 R HN 0.427 nan 8.270 nan 0.000 0.434 83 G N -0.266 108.488 108.800 -0.076 0.000 2.433 83 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 83 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 83 G C 1.043 175.993 174.900 0.084 0.000 1.186 83 G CA 0.599 45.693 45.100 -0.011 0.000 0.779 83 G HN 0.296 nan 8.290 nan 0.000 0.543 84 Y N -0.095 120.093 120.300 -0.186 0.000 2.241 84 Y HA -0.073 4.477 4.550 -0.000 0.000 0.286 84 Y C 2.054 177.713 175.900 -0.402 0.000 1.166 84 Y CA 0.261 58.162 58.100 -0.331 0.000 1.203 84 Y CB -0.652 37.518 38.460 -0.484 0.000 0.977 84 Y HN 0.348 nan 8.280 nan 0.000 0.529 85 Y N -0.725 119.639 120.300 0.106 0.000 2.485 85 Y HA 0.154 4.704 4.550 -0.000 0.000 0.260 85 Y C 0.879 176.811 175.900 0.054 0.000 1.173 85 Y CA -0.276 57.874 58.100 0.083 0.000 1.252 85 Y CB -0.286 38.247 38.460 0.122 0.000 1.123 85 Y HN 0.051 nan 8.280 nan 0.000 0.524 86 N N 1.514 120.293 118.700 0.131 0.000 2.727 86 N HA -0.232 4.508 4.740 -0.000 0.000 0.251 86 N C -0.867 174.700 175.510 0.096 0.000 1.040 86 N CA 0.534 53.636 53.050 0.087 0.000 0.712 86 N CB -0.862 37.666 38.487 0.067 0.000 0.912 86 N HN 0.504 nan 8.380 nan 0.000 0.545 87 Q N -0.351 119.504 119.800 0.091 0.000 2.215 87 Q HA 0.499 4.839 4.340 -0.000 0.000 0.256 87 Q C 0.082 176.130 176.000 0.080 0.000 0.972 87 Q CA -0.727 55.129 55.803 0.088 0.000 0.889 87 Q CB 1.484 30.244 28.738 0.037 0.000 1.281 87 Q HN 0.355 nan 8.270 nan 0.000 0.456 88 S N 0.040 115.804 115.700 0.106 0.000 2.584 88 S HA -0.046 4.424 4.470 -0.000 0.000 0.270 88 S C 0.670 175.332 174.600 0.103 0.000 1.346 88 S CA 0.014 58.269 58.200 0.092 0.000 1.018 88 S CB 0.699 63.952 63.200 0.088 0.000 0.899 88 S HN 0.709 nan 8.310 nan 0.000 0.542 89 E N 1.575 121.820 120.200 0.074 0.000 2.481 89 E HA 0.099 4.449 4.350 -0.000 0.000 0.195 89 E C 1.773 178.419 176.600 0.076 0.000 1.047 89 E CA 0.522 56.965 56.400 0.072 0.000 0.867 89 E CB -0.148 29.580 29.700 0.046 0.000 0.858 89 E HN 0.727 nan 8.360 nan 0.000 0.513 90 A N 0.730 123.594 122.820 0.073 0.000 1.872 90 A HA 0.078 4.398 4.320 -0.000 0.000 0.214 90 A C 1.515 179.130 177.584 0.052 0.000 1.187 90 A CA 1.103 53.172 52.037 0.054 0.000 0.614 90 A CB -0.638 18.387 19.000 0.042 0.000 0.826 90 A HN 0.285 nan 8.150 nan 0.000 0.442 91 G N -0.793 108.050 108.800 0.073 0.000 2.537 91 G HA2 0.410 4.370 3.960 -0.000 0.000 0.273 91 G HA3 0.410 4.370 3.960 -0.000 0.000 0.273 91 G C -0.034 174.844 174.900 -0.036 0.000 1.189 91 G CA 0.453 45.548 45.100 -0.010 0.000 0.881 91 G HN 0.362 nan 8.290 nan 0.000 0.535 92 S N -0.253 115.347 115.700 -0.166 0.000 2.537 92 S HA 0.523 4.993 4.470 -0.000 0.000 0.275 92 S C -0.463 173.901 174.600 -0.393 0.000 1.272 92 S CA -0.550 57.565 58.200 -0.142 0.000 1.050 92 S CB 0.258 63.402 63.200 -0.095 0.000 0.961 92 S HN 0.609 nan 8.310 nan 0.000 0.496 93 H N 0.895 119.961 119.070 -0.005 0.000 2.894 93 H HA 0.562 5.118 4.556 -0.000 0.000 0.368 93 H C -0.600 174.714 175.328 -0.024 0.000 1.181 93 H CA -0.594 55.414 56.048 -0.067 0.000 1.146 93 H CB 2.073 31.827 29.762 -0.014 0.000 1.839 93 H HN 0.522 nan 8.280 nan 0.000 0.557 94 T N 1.535 116.106 114.554 0.029 0.000 2.824 94 T HA 0.474 4.823 4.350 -0.000 0.000 0.282 94 T C -0.855 173.921 174.700 0.126 0.000 0.993 94 T CA -0.707 61.426 62.100 0.056 0.000 0.967 94 T CB 1.264 70.133 68.868 0.001 0.000 0.960 94 T HN 0.191 nan 8.240 nan 0.000 0.441 95 V N 3.548 123.536 119.914 0.124 0.000 2.495 95 V HA 0.511 4.631 4.120 -0.000 0.000 0.298 95 V C -0.416 175.690 176.094 0.021 0.000 1.031 95 V CA -0.749 61.599 62.300 0.079 0.000 0.871 95 V CB 1.807 33.562 31.823 -0.112 0.000 0.988 95 V HN 0.836 nan 8.190 nan 0.000 0.432 96 Q N 3.320 123.180 119.800 0.100 0.000 2.394 96 Q HA 0.732 5.072 4.340 -0.000 0.000 0.273 96 Q C -0.813 175.237 176.000 0.083 0.000 1.089 96 Q CA -0.802 55.093 55.803 0.155 0.000 0.812 96 Q CB 3.280 32.114 28.738 0.160 0.000 1.353 96 Q HN 0.662 nan 8.270 nan 0.000 0.438 97 R N 2.069 122.661 120.500 0.153 0.000 2.651 97 R HA 0.614 4.954 4.340 -0.000 0.000 0.278 97 R C -1.808 174.603 176.300 0.185 0.000 1.010 97 R CA -0.555 55.512 56.100 -0.055 0.000 0.896 97 R CB 1.723 31.871 30.300 -0.253 0.000 1.211 97 R HN 0.630 nan 8.270 nan 0.000 0.456 98 M N 4.933 124.571 119.600 0.062 0.000 2.378 98 M HA 0.379 4.858 4.480 -0.000 0.000 0.289 98 M C -2.121 174.233 176.300 0.090 0.000 1.136 98 M CA -0.614 54.644 55.300 -0.069 0.000 0.917 98 M CB 1.992 34.478 32.600 -0.190 0.000 1.669 98 M HN 0.735 nan 8.290 nan 0.000 0.461 99 Y N 1.287 121.643 120.300 0.093 0.000 2.625 99 Y HA 0.931 5.481 4.550 -0.000 0.000 0.338 99 Y C -0.584 175.489 175.900 0.288 0.000 1.123 99 Y CA -0.416 57.846 58.100 0.270 0.000 1.046 99 Y CB 1.136 39.870 38.460 0.457 0.000 1.299 99 Y HN 0.981 nan 8.280 nan 0.000 0.464 100 G N -0.582 108.619 108.800 0.667 0.000 2.327 100 G HA2 0.478 4.438 3.960 -0.000 0.000 0.291 100 G HA3 0.478 4.438 3.960 -0.000 0.000 0.291 100 G C -1.705 173.515 174.900 0.532 0.000 1.290 100 G CA -0.443 44.976 45.100 0.533 0.000 0.857 100 G HN 1.665 nan 8.290 nan 0.000 0.520 101 c N -0.788 118.049 118.600 0.395 0.000 2.797 101 c HA 0.889 5.459 4.570 -0.000 0.000 0.306 101 c C -1.280 172.941 174.090 0.219 0.000 1.207 101 c CA -1.241 55.294 56.329 0.343 0.000 1.507 101 c CB 1.638 44.355 42.510 0.345 0.000 2.028 101 c HN 0.712 nan 8.230 nan 0.000 0.475 102 D N 1.189 121.654 120.400 0.108 0.000 2.248 102 D HA 0.684 5.324 4.640 -0.000 0.000 0.246 102 D C -0.110 176.158 176.300 -0.054 0.000 1.027 102 D CA -0.075 53.952 54.000 0.044 0.000 0.853 102 D CB 2.135 42.964 40.800 0.049 0.000 1.243 102 D HN 0.929 nan 8.370 nan 0.000 0.462 103 V N -1.358 118.563 119.914 0.012 0.000 3.001 103 V HA 0.974 5.094 4.120 -0.000 0.000 0.314 103 V C 0.515 176.650 176.094 0.069 0.000 1.099 103 V CA -0.757 61.567 62.300 0.040 0.000 0.989 103 V CB 1.572 33.450 31.823 0.091 0.000 1.040 103 V HN 0.497 nan 8.190 nan 0.000 0.434 104 G N 0.930 109.786 108.800 0.094 0.000 2.509 104 G HA2 0.408 4.368 3.960 -0.000 0.000 0.269 104 G HA3 0.408 4.368 3.960 -0.000 0.000 0.269 104 G C 0.778 175.799 174.900 0.201 0.000 1.416 104 G CA 0.144 45.300 45.100 0.094 0.000 1.052 104 G HN 0.970 nan 8.290 nan 0.000 0.542 105 S N 0.414 116.202 115.700 0.148 0.000 2.419 105 S HA -0.122 4.347 4.470 -0.000 0.000 0.233 105 S C 1.761 176.487 174.600 0.210 0.000 1.016 105 S CA 1.627 59.942 58.200 0.192 0.000 0.974 105 S CB -0.210 63.041 63.200 0.084 0.000 0.786 105 S HN 0.762 nan 8.310 nan 0.000 0.492 106 D N -1.077 119.415 120.400 0.153 0.000 2.349 106 D HA -0.088 4.552 4.640 -0.000 0.000 0.224 106 D C -0.146 176.286 176.300 0.219 0.000 1.029 106 D CA -0.102 53.948 54.000 0.083 0.000 0.879 106 D CB -0.522 40.309 40.800 0.053 0.000 0.906 106 D HN 0.368 nan 8.370 nan 0.000 0.528 107 W N 0.624 121.958 121.300 0.056 0.000 3.520 107 W HA -0.251 4.410 4.660 0.000 0.000 0.305 107 W C -0.216 176.336 176.519 0.055 0.000 1.150 107 W CA -0.475 56.903 57.345 0.055 0.000 0.656 107 W CB -2.546 26.924 29.460 0.016 0.000 2.198 107 W HN 0.104 nan 8.180 nan 0.000 1.417 108 R N 0.144 120.796 120.500 0.252 0.000 2.457 108 R HA 0.413 4.753 4.340 -0.000 0.000 0.284 108 R C 0.358 176.771 176.300 0.189 0.000 1.024 108 R CA -1.139 55.079 56.100 0.197 0.000 1.025 108 R CB 0.463 30.852 30.300 0.148 0.000 1.063 108 R HN -0.137 nan 8.270 nan 0.000 0.493 109 F N 2.428 122.416 119.950 0.063 0.000 2.623 109 F HA -0.153 4.374 4.527 -0.000 0.000 0.383 109 F C 0.483 176.308 175.800 0.042 0.000 1.077 109 F CA 0.391 58.420 58.000 0.048 0.000 1.268 109 F CB 0.459 39.476 39.000 0.028 0.000 1.053 109 F HN 0.362 nan 8.300 nan 0.000 0.571 110 L N 5.678 126.493 121.223 -0.680 0.000 2.515 110 L HA 0.361 4.701 4.340 -0.000 0.000 0.202 110 L C 0.159 176.538 176.870 -0.818 0.000 1.056 110 L CA 0.982 55.528 54.840 -0.490 0.000 0.847 110 L CB -0.293 41.612 42.059 -0.257 0.000 1.131 110 L HN 0.774 nan 8.230 nan 0.000 0.484 111 R N -1.767 118.010 120.500 -1.204 0.000 2.690 111 R HA 0.617 4.957 4.340 -0.000 0.000 0.269 111 R C -0.910 175.024 176.300 -0.609 0.000 1.037 111 R CA -0.516 55.058 56.100 -0.877 0.000 0.877 111 R CB 0.754 30.761 30.300 -0.488 0.000 1.255 111 R HN -0.005 nan 8.270 nan 0.000 0.467 112 G N 0.842 109.552 108.800 -0.150 0.000 2.533 112 G HA2 0.728 4.688 3.960 -0.000 0.000 0.304 112 G HA3 0.728 4.688 3.960 -0.000 0.000 0.304 112 G C -1.859 172.988 174.900 -0.088 0.000 1.263 112 G CA -0.703 44.503 45.100 0.175 0.000 0.964 112 G HN 0.381 nan 8.290 nan 0.000 0.479 113 Y N -1.060 119.406 120.300 0.276 0.000 2.544 113 Y HA 0.617 5.167 4.550 -0.000 0.000 0.342 113 Y C -0.477 175.665 175.900 0.403 0.000 1.062 113 Y CA -1.084 57.178 58.100 0.270 0.000 1.023 113 Y CB 2.695 41.279 38.460 0.207 0.000 1.308 113 Y HN 0.845 nan 8.280 nan 0.000 0.457 114 H N 2.041 121.390 119.070 0.465 0.000 3.240 114 H HA 0.503 5.059 4.556 -0.000 0.000 0.329 114 H C -1.623 174.042 175.328 0.561 0.000 1.024 114 H CA -0.438 55.913 56.048 0.505 0.000 1.487 114 H CB 1.044 31.061 29.762 0.425 0.000 1.909 114 H HN 0.697 nan 8.280 nan 0.000 0.465 115 Q N 3.731 123.656 119.800 0.208 0.000 2.462 115 Q HA 0.389 4.729 4.340 -0.000 0.000 0.285 115 Q C -1.746 174.430 176.000 0.294 0.000 1.035 115 Q CA -1.160 54.861 55.803 0.364 0.000 0.799 115 Q CB 2.580 31.532 28.738 0.356 0.000 1.452 115 Q HN 0.485 nan 8.270 nan 0.000 0.404 116 Y N -0.528 119.947 120.300 0.292 0.000 2.545 116 Y HA 0.797 5.347 4.550 -0.000 0.000 0.348 116 Y C -0.817 175.256 175.900 0.289 0.000 1.002 116 Y CA -0.454 57.818 58.100 0.287 0.000 1.039 116 Y CB 2.896 41.555 38.460 0.332 0.000 1.271 116 Y HN 0.925 nan 8.280 nan 0.000 0.467 117 A N 1.878 124.953 122.820 0.424 0.000 2.475 117 A HA 0.670 4.990 4.320 -0.000 0.000 0.301 117 A C -2.534 175.250 177.584 0.334 0.000 1.059 117 A CA -0.606 51.638 52.037 0.343 0.000 0.710 117 A CB 1.202 20.338 19.000 0.225 0.000 1.288 117 A HN 0.591 nan 8.150 nan 0.000 0.408 118 Y N 1.327 121.700 120.300 0.121 0.000 2.350 118 Y HA 0.432 4.982 4.550 -0.000 0.000 0.338 118 Y C -0.135 175.769 175.900 0.007 0.000 0.961 118 Y CA -1.025 57.083 58.100 0.013 0.000 1.100 118 Y CB 1.143 39.551 38.460 -0.086 0.000 1.179 118 Y HN 0.887 nan 8.280 nan 0.000 0.454 119 D N 4.479 124.652 120.400 -0.377 0.000 2.701 119 D HA -0.196 4.444 4.640 -0.000 0.000 0.235 119 D C 1.172 177.395 176.300 -0.129 0.000 1.155 119 D CA 1.917 55.726 54.000 -0.319 0.000 0.649 119 D CB -1.123 39.388 40.800 -0.482 0.000 1.050 119 D HN 1.248 nan 8.370 nan 0.000 0.425 120 G N -0.740 108.039 108.800 -0.035 0.000 2.159 120 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.256 120 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.256 120 G C 0.240 175.162 174.900 0.037 0.000 0.977 120 G CA 0.708 45.812 45.100 0.007 0.000 0.652 120 G HN 0.483 nan 8.290 nan 0.000 0.531 121 K N 0.750 121.184 120.400 0.057 0.000 2.270 121 K HA 0.416 4.736 4.320 -0.000 0.000 0.255 121 K C -0.675 176.029 176.600 0.174 0.000 0.936 121 K CA -1.103 55.240 56.287 0.094 0.000 0.809 121 K CB 1.205 33.748 32.500 0.071 0.000 1.131 121 K HN 0.050 nan 8.250 nan 0.000 0.427 122 D N 1.622 122.123 120.400 0.168 0.000 2.648 122 D HA -0.160 4.480 4.640 -0.000 0.000 0.229 122 D C 0.018 176.483 176.300 0.275 0.000 1.119 122 D CA 0.935 55.061 54.000 0.211 0.000 0.850 122 D CB 0.302 41.197 40.800 0.159 0.000 1.169 122 D HN 0.497 nan 8.370 nan 0.000 0.489 123 Y N 2.568 122.981 120.300 0.189 0.000 2.740 123 Y HA 0.398 4.948 4.550 -0.000 0.000 0.257 123 Y C 0.191 176.155 175.900 0.106 0.000 1.064 123 Y CA 0.011 58.206 58.100 0.158 0.000 1.351 123 Y CB 0.654 39.216 38.460 0.170 0.000 1.439 123 Y HN 0.429 nan 8.280 nan 0.000 0.488 124 I N 0.757 121.453 120.570 0.210 0.000 2.752 124 I HA 0.660 4.830 4.170 -0.000 0.000 0.295 124 I C -1.861 174.518 176.117 0.436 0.000 1.219 124 I CA -0.999 60.386 61.300 0.143 0.000 1.030 124 I CB 2.090 40.015 38.000 -0.126 0.000 1.259 124 I HN 0.169 nan 8.210 nan 0.000 0.423 125 A N 6.278 129.403 122.820 0.507 0.000 2.455 125 A HA 0.647 4.967 4.320 -0.000 0.000 0.300 125 A C -1.712 176.221 177.584 0.581 0.000 1.040 125 A CA -0.510 51.855 52.037 0.547 0.000 0.697 125 A CB 1.627 20.837 19.000 0.351 0.000 1.265 125 A HN 0.632 nan 8.150 nan 0.000 0.407 126 L N 1.999 123.502 121.223 0.467 0.000 2.410 126 L HA 0.329 4.669 4.340 -0.000 0.000 0.273 126 L C 0.456 177.315 176.870 -0.019 0.000 1.152 126 L CA 0.458 55.241 54.840 -0.095 0.000 0.855 126 L CB 0.172 42.108 42.059 -0.205 0.000 1.129 126 L HN 0.701 nan 8.230 nan 0.000 0.463 127 K N 3.245 123.580 120.400 -0.108 0.000 2.180 127 K HA 0.020 4.339 4.320 -0.000 0.000 0.251 127 K C 0.873 177.433 176.600 -0.066 0.000 1.014 127 K CA 0.003 56.265 56.287 -0.042 0.000 0.913 127 K CB 0.621 33.099 32.500 -0.037 0.000 1.008 127 K HN 0.713 nan 8.250 nan 0.000 0.490 128 E N 1.417 121.588 120.200 -0.049 0.000 2.130 128 E HA -0.273 4.077 4.350 -0.000 0.000 0.196 128 E C 1.125 177.706 176.600 -0.033 0.000 0.998 128 E CA 2.124 58.486 56.400 -0.064 0.000 0.806 128 E CB 0.026 29.692 29.700 -0.057 0.000 0.738 128 E HN 0.637 nan 8.360 nan 0.000 0.459 129 D N 0.350 120.729 120.400 -0.035 0.000 2.350 129 D HA -0.200 4.440 4.640 -0.000 0.000 0.216 129 D C 1.105 177.378 176.300 -0.046 0.000 0.968 129 D CA 0.768 54.752 54.000 -0.027 0.000 0.894 129 D CB -0.346 40.438 40.800 -0.028 0.000 0.909 129 D HN 0.483 nan 8.370 nan 0.000 0.520 130 L N -1.757 119.416 121.223 -0.083 0.000 4.232 130 L HA -0.283 4.056 4.340 -0.000 0.000 0.415 130 L C 1.208 177.976 176.870 -0.169 0.000 1.168 130 L CA 0.633 55.400 54.840 -0.122 0.000 0.966 130 L CB -1.426 40.599 42.059 -0.057 0.000 2.052 130 L HN 0.219 nan 8.230 nan 0.000 0.887 131 R N -0.942 119.451 120.500 -0.178 0.000 2.513 131 R HA 0.224 4.564 4.340 -0.000 0.000 0.245 131 R C 0.652 176.837 176.300 -0.192 0.000 0.908 131 R CA 0.864 56.879 56.100 -0.143 0.000 1.023 131 R CB 1.227 31.491 30.300 -0.060 0.000 1.338 131 R HN 0.467 nan 8.270 nan 0.000 0.575 132 S N -0.899 114.633 115.700 -0.280 0.000 2.627 132 S HA 0.587 5.057 4.470 -0.000 0.000 0.283 132 S C -1.291 173.096 174.600 -0.354 0.000 1.127 132 S CA -0.913 57.162 58.200 -0.208 0.000 0.863 132 S CB 1.490 64.668 63.200 -0.037 0.000 1.121 132 S HN 0.177 nan 8.310 nan 0.000 0.479 133 W N 0.255 121.614 121.300 0.098 0.000 2.689 133 W HA 0.585 5.245 4.660 -0.000 0.000 0.340 133 W C -0.513 176.042 176.519 0.061 0.000 1.060 133 W CA -0.580 56.829 57.345 0.108 0.000 1.218 133 W CB 2.100 31.627 29.460 0.112 0.000 1.410 133 W HN 0.555 nan 8.180 nan 0.000 0.528 134 T N 2.706 117.449 114.554 0.316 0.000 2.801 134 T HA 0.548 4.898 4.350 -0.000 0.000 0.306 134 T C -0.116 174.659 174.700 0.124 0.000 1.020 134 T CA -0.441 61.766 62.100 0.177 0.000 0.948 134 T CB 0.468 69.423 68.868 0.145 0.000 0.962 134 T HN 0.480 nan 8.240 nan 0.000 0.465 135 A N 2.466 125.296 122.820 0.017 0.000 2.309 135 A HA 0.681 5.001 4.320 -0.000 0.000 0.290 135 A C 1.442 178.962 177.584 -0.105 0.000 1.206 135 A CA -0.552 51.403 52.037 -0.137 0.000 0.850 135 A CB 0.227 19.085 19.000 -0.236 0.000 1.118 135 A HN 0.952 nan 8.150 nan 0.000 0.523 136 A N 2.417 125.163 122.820 -0.124 0.000 2.066 136 A HA 0.267 4.587 4.320 -0.000 0.000 0.218 136 A C 0.746 178.313 177.584 -0.029 0.000 1.157 136 A CA 1.647 53.665 52.037 -0.032 0.000 0.670 136 A CB -0.336 18.679 19.000 0.025 0.000 0.804 136 A HN 0.957 nan 8.150 nan 0.000 0.453 137 D N -4.854 115.494 120.400 -0.087 0.000 2.768 137 D HA 0.225 4.865 4.640 -0.000 0.000 0.327 137 D C 0.413 176.643 176.300 -0.117 0.000 1.302 137 D CA -0.393 53.578 54.000 -0.047 0.000 0.897 137 D CB -0.202 40.632 40.800 0.056 0.000 1.420 137 D HN -0.151 nan 8.370 nan 0.000 0.494 138 M N 0.965 120.511 119.600 -0.091 0.000 2.080 138 M HA 0.054 4.534 4.480 -0.000 0.000 0.260 138 M C 1.875 178.029 176.300 -0.243 0.000 1.068 138 M CA 2.839 58.053 55.300 -0.144 0.000 1.109 138 M CB -1.098 31.436 32.600 -0.110 0.000 1.342 138 M HN 0.601 nan 8.290 nan 0.000 0.405 139 A N -0.348 122.314 122.820 -0.263 0.000 1.883 139 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 139 A C 2.364 179.738 177.584 -0.350 0.000 1.186 139 A CA 2.386 54.199 52.037 -0.374 0.000 0.624 139 A CB -1.532 17.210 19.000 -0.430 0.000 0.822 139 A HN 0.675 nan 8.150 nan 0.000 0.444 140 A N -0.992 121.540 122.820 -0.481 0.000 2.067 140 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 140 A C 2.033 179.265 177.584 -0.586 0.000 1.158 140 A CA 1.499 53.029 52.037 -0.846 0.000 0.661 140 A CB -0.500 17.862 19.000 -1.063 0.000 0.801 140 A HN 0.685 nan 8.150 nan 0.000 0.452 141 Q N -0.904 118.617 119.800 -0.465 0.000 2.170 141 Q HA -0.131 4.208 4.340 -0.000 0.000 0.203 141 Q C 2.058 177.624 176.000 -0.722 0.000 0.976 141 Q CA 1.870 57.344 55.803 -0.548 0.000 0.858 141 Q CB -0.363 28.163 28.738 -0.354 0.000 0.907 141 Q HN 0.661 nan 8.270 nan 0.000 0.433 142 T N 0.194 114.453 114.554 -0.492 0.000 2.737 142 T HA -0.135 4.215 4.350 -0.000 0.000 0.265 142 T C 1.929 176.413 174.700 -0.361 0.000 1.038 142 T CA 1.692 63.563 62.100 -0.381 0.000 1.144 142 T CB -0.409 68.201 68.868 -0.430 0.000 0.866 142 T HN 0.333 nan 8.240 nan 0.000 0.434 143 T N 1.805 116.119 114.554 -0.399 0.000 2.665 143 T HA -0.153 4.196 4.350 -0.000 0.000 0.268 143 T C 1.954 176.185 174.700 -0.782 0.000 1.035 143 T CA 1.571 63.298 62.100 -0.621 0.000 1.151 143 T CB -0.257 68.191 68.868 -0.699 0.000 0.862 143 T HN 0.423 nan 8.240 nan 0.000 0.438 144 K N 0.030 120.011 120.400 -0.698 0.000 2.044 144 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 144 K C 2.223 178.658 176.600 -0.274 0.000 1.049 144 K CA 1.642 57.595 56.287 -0.556 0.000 0.927 144 K CB -0.148 32.093 32.500 -0.431 0.000 0.713 144 K HN 0.434 nan 8.250 nan 0.000 0.443 145 H N 0.461 119.426 119.070 -0.174 0.000 2.389 145 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 145 H C 1.999 177.286 175.328 -0.068 0.000 1.081 145 H CA 1.291 57.284 56.048 -0.092 0.000 1.345 145 H CB -0.189 29.520 29.762 -0.089 0.000 1.393 145 H HN 0.284 nan 8.280 nan 0.000 0.520 146 K N 0.227 120.625 120.400 -0.002 0.000 2.032 146 K HA -0.170 4.149 4.320 -0.000 0.000 0.209 146 K C 1.858 178.556 176.600 0.165 0.000 1.048 146 K CA 1.401 57.714 56.287 0.042 0.000 0.927 146 K CB -0.105 32.391 32.500 -0.008 0.000 0.712 146 K HN 0.169 nan 8.250 nan 0.000 0.441 147 W N 1.810 122.986 121.300 -0.205 0.000 2.402 147 W HA -0.036 4.624 4.660 -0.000 0.000 0.286 147 W C 1.901 178.368 176.519 -0.087 0.000 1.221 147 W CA 0.631 57.836 57.345 -0.233 0.000 1.257 147 W CB -0.586 28.519 29.460 -0.591 0.000 1.120 147 W HN 0.294 nan 8.180 nan 0.000 0.551 148 E N -0.041 120.258 120.200 0.165 0.000 2.051 148 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 148 E C 2.344 178.869 176.600 -0.125 0.000 0.991 148 E CA 1.623 58.090 56.400 0.110 0.000 0.799 148 E CB -0.494 29.295 29.700 0.149 0.000 0.748 148 E HN 0.117 nan 8.360 nan 0.000 0.449 149 A N 1.082 123.864 122.820 -0.064 0.000 1.969 149 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 149 A C 2.201 179.724 177.584 -0.101 0.000 1.169 149 A CA 1.474 53.449 52.037 -0.104 0.000 0.635 149 A CB -0.297 18.697 19.000 -0.009 0.000 0.810 149 A HN 0.263 nan 8.150 nan 0.000 0.445 150 A N -2.136 120.668 122.820 -0.026 0.000 2.275 150 A HA 0.248 4.568 4.320 -0.000 0.000 0.212 150 A C 0.621 178.264 177.584 0.099 0.000 1.201 150 A CA 0.357 52.423 52.037 0.047 0.000 0.843 150 A CB -0.564 18.456 19.000 0.033 0.000 0.873 150 A HN 0.592 nan 8.150 nan 0.000 0.492 151 H N -1.670 117.446 119.070 0.076 0.000 2.791 151 H HA -0.145 4.411 4.556 -0.000 0.000 0.302 151 H C 1.225 176.581 175.328 0.046 0.000 1.198 151 H CA 0.611 56.703 56.048 0.074 0.000 1.145 151 H CB -2.032 27.752 29.762 0.036 0.000 1.385 151 H HN 0.315 nan 8.280 nan 0.000 0.409 152 V N -0.060 119.911 119.914 0.095 0.000 2.343 152 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 152 V C 2.685 178.841 176.094 0.103 0.000 1.051 152 V CA 2.158 64.440 62.300 -0.029 0.000 1.036 152 V CB -0.668 30.932 31.823 -0.371 0.000 0.654 152 V HN 0.695 nan 8.190 nan 0.000 0.451 153 A N -0.001 123.004 122.820 0.308 0.000 1.908 153 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 153 A C 2.129 179.718 177.584 0.008 0.000 1.181 153 A CA 2.120 54.210 52.037 0.089 0.000 0.627 153 A CB -0.515 18.443 19.000 -0.069 0.000 0.818 153 A HN 0.578 nan 8.150 nan 0.000 0.445 154 E N -0.032 120.206 120.200 0.062 0.000 2.077 154 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 154 E C 2.274 178.876 176.600 0.004 0.000 0.989 154 E CA 1.648 58.068 56.400 0.034 0.000 0.800 154 E CB -0.252 29.490 29.700 0.070 0.000 0.746 154 E HN 0.769 nan 8.360 nan 0.000 0.452 155 Q N 0.095 119.892 119.800 -0.004 0.000 2.050 155 Q HA -0.123 4.216 4.340 -0.000 0.000 0.202 155 Q C 2.340 178.321 176.000 -0.031 0.000 0.980 155 Q CA 1.052 56.835 55.803 -0.033 0.000 0.840 155 Q CB -0.201 28.491 28.738 -0.076 0.000 0.898 155 Q HN 0.288 nan 8.270 nan 0.000 0.424 156 L N 0.478 121.660 121.223 -0.069 0.000 2.012 156 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 156 L C 2.747 179.641 176.870 0.040 0.000 1.073 156 L CA 1.376 56.187 54.840 -0.047 0.000 0.748 156 L CB -0.455 41.530 42.059 -0.123 0.000 0.891 156 L HN 0.228 nan 8.230 nan 0.000 0.431 157 R N 0.317 120.810 120.500 -0.012 0.000 2.096 157 R HA -0.237 4.103 4.340 -0.000 0.000 0.240 157 R C 2.279 178.552 176.300 -0.044 0.000 1.139 157 R CA 1.732 57.809 56.100 -0.037 0.000 0.952 157 R CB -0.316 29.945 30.300 -0.065 0.000 0.854 157 R HN 0.361 nan 8.270 nan 0.000 0.436 158 A N -0.020 122.793 122.820 -0.012 0.000 1.933 158 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 158 A C 2.029 179.634 177.584 0.036 0.000 1.175 158 A CA 1.433 53.466 52.037 -0.006 0.000 0.628 158 A CB -0.845 18.163 19.000 0.013 0.000 0.814 158 A HN 0.668 nan 8.150 nan 0.000 0.444 159 Y N 0.369 120.654 120.300 -0.025 0.000 2.153 159 Y HA -0.084 4.466 4.550 -0.000 0.000 0.289 159 Y C 1.935 177.879 175.900 0.072 0.000 1.127 159 Y CA 1.823 59.938 58.100 0.026 0.000 1.131 159 Y CB -0.308 38.148 38.460 -0.006 0.000 0.995 159 Y HN 0.189 nan 8.280 nan 0.000 0.505 160 L N 0.008 121.278 121.223 0.079 0.000 2.093 160 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 160 L C 2.223 179.074 176.870 -0.031 0.000 1.085 160 L CA 1.756 56.650 54.840 0.089 0.000 0.755 160 L CB -0.445 41.776 42.059 0.270 0.000 0.904 160 L HN 0.274 nan 8.230 nan 0.000 0.435 161 E N -0.629 119.411 120.200 -0.268 0.000 2.318 161 E HA -0.015 4.335 4.350 -0.000 0.000 0.193 161 E C 1.754 178.206 176.600 -0.247 0.000 0.998 161 E CA 0.564 56.626 56.400 -0.563 0.000 0.859 161 E CB 0.204 29.492 29.700 -0.685 0.000 0.812 161 E HN 0.519 nan 8.360 nan 0.000 0.492 162 G N 0.334 109.038 108.800 -0.159 0.000 2.529 162 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.220 162 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.220 162 G C 1.373 176.228 174.900 -0.075 0.000 1.976 162 G CA 0.470 45.515 45.100 -0.092 0.000 0.789 162 G HN 0.046 nan 8.290 nan 0.000 0.695 163 T N 0.582 115.099 114.554 -0.061 0.000 2.653 163 T HA -0.296 4.054 4.350 -0.000 0.000 0.268 163 T C 2.295 177.001 174.700 0.009 0.000 1.035 163 T CA 1.694 63.820 62.100 0.043 0.000 1.154 163 T CB -0.819 68.125 68.868 0.127 0.000 0.862 163 T HN 0.373 nan 8.240 nan 0.000 0.441 164 c N 1.127 119.511 118.600 -0.361 0.000 2.413 164 c HA -0.071 4.499 4.570 -0.000 0.000 0.276 164 c C 2.807 176.922 174.090 0.041 0.000 1.236 164 c CA 0.790 57.001 56.329 -0.196 0.000 1.735 164 c CB -1.286 41.062 42.510 -0.271 0.000 2.031 164 c HN 0.429 nan 8.230 nan 0.000 0.474 165 V N 0.674 120.606 119.914 0.030 0.000 2.358 165 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 165 V C 2.392 178.468 176.094 -0.030 0.000 1.047 165 V CA 2.319 64.647 62.300 0.046 0.000 1.035 165 V CB -0.843 31.043 31.823 0.106 0.000 0.658 165 V HN 0.593 nan 8.190 nan 0.000 0.452 166 E N -0.910 119.255 120.200 -0.058 0.000 2.058 166 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 166 E C 2.049 178.462 176.600 -0.313 0.000 0.997 166 E CA 2.047 58.340 56.400 -0.180 0.000 0.801 166 E CB -0.239 29.323 29.700 -0.230 0.000 0.746 166 E HN 0.713 nan 8.360 nan 0.000 0.450 167 W N 0.567 121.726 121.300 -0.235 0.000 2.409 167 W HA -0.076 4.584 4.660 -0.000 0.000 0.299 167 W C 2.194 178.300 176.519 -0.688 0.000 1.203 167 W CA 0.079 57.132 57.345 -0.487 0.000 1.298 167 W CB -0.491 28.762 29.460 -0.345 0.000 1.127 167 W HN 0.111 nan 8.180 nan 0.000 0.528 168 L N 1.344 122.491 121.223 -0.126 0.000 2.013 168 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 168 L C 2.277 178.918 176.870 -0.381 0.000 1.073 168 L CA 1.974 56.718 54.840 -0.160 0.000 0.753 168 L CB -0.927 41.087 42.059 -0.075 0.000 0.890 168 L HN -0.041 nan 8.230 nan 0.000 0.432 169 R N -0.872 119.396 120.500 -0.387 0.000 2.091 169 R HA -0.205 4.135 4.340 -0.000 0.000 0.238 169 R C 2.457 178.536 176.300 -0.369 0.000 1.136 169 R CA 1.793 57.601 56.100 -0.486 0.000 0.959 169 R CB -0.529 29.688 30.300 -0.137 0.000 0.856 169 R HN 0.439 nan 8.270 nan 0.000 0.437 170 R N 0.137 120.432 120.500 -0.342 0.000 2.073 170 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 170 R C 1.787 177.986 176.300 -0.168 0.000 1.134 170 R CA 1.621 57.553 56.100 -0.280 0.000 0.952 170 R CB -0.286 29.760 30.300 -0.423 0.000 0.850 170 R HN 0.184 nan 8.270 nan 0.000 0.433 171 Y N 1.125 121.306 120.300 -0.199 0.000 2.165 171 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 171 Y C 2.244 177.754 175.900 -0.651 0.000 1.155 171 Y CA 0.901 58.774 58.100 -0.379 0.000 1.164 171 Y CB -0.790 37.417 38.460 -0.423 0.000 0.978 171 Y HN 0.066 nan 8.280 nan 0.000 0.513 172 L N -0.464 120.472 121.223 -0.478 0.000 2.079 172 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 172 L C 2.490 179.174 176.870 -0.310 0.000 1.081 172 L CA 1.746 56.236 54.840 -0.583 0.000 0.752 172 L CB -0.385 41.065 42.059 -1.015 0.000 0.896 172 L HN 0.131 nan 8.230 nan 0.000 0.433 173 E N 0.569 120.670 120.200 -0.164 0.000 2.046 173 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 173 E C 1.822 178.396 176.600 -0.043 0.000 0.982 173 E CA 1.487 57.892 56.400 0.009 0.000 0.800 173 E CB -0.105 29.650 29.700 0.091 0.000 0.756 173 E HN 0.423 nan 8.360 nan 0.000 0.449 174 N N -0.806 117.861 118.700 -0.055 0.000 2.120 174 N HA -0.109 4.631 4.740 -0.000 0.000 0.188 174 N C 1.203 176.696 175.510 -0.028 0.000 1.024 174 N CA 0.978 54.035 53.050 0.013 0.000 0.852 174 N CB -0.158 38.406 38.487 0.130 0.000 1.003 174 N HN 0.185 nan 8.380 nan 0.000 0.424 175 G N 0.816 109.431 108.800 -0.308 0.000 3.518 175 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.273 175 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.273 175 G C 0.949 175.639 174.900 -0.349 0.000 1.199 175 G CA -0.374 44.413 45.100 -0.521 0.000 0.899 175 G HN 0.168 nan 8.290 nan 0.000 0.533 176 K N 0.497 120.794 120.400 -0.171 0.000 2.089 176 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 176 K C 2.469 179.042 176.600 -0.044 0.000 1.048 176 K CA 2.159 58.400 56.287 -0.076 0.000 0.926 176 K CB -0.099 32.398 32.500 -0.005 0.000 0.714 176 K HN 0.319 nan 8.250 nan 0.000 0.448 177 E N -0.006 120.178 120.200 -0.027 0.000 2.171 177 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 177 E C 1.790 178.375 176.600 -0.024 0.000 0.997 177 E CA 2.136 58.534 56.400 -0.003 0.000 0.810 177 E CB -1.103 nan 29.700 nan 0.000 0.738 177 E HN 0.810 nan 8.360 nan 0.000 0.467 178 T N -2.399 112.120 114.554 -0.059 0.000 3.071 178 T HA 0.235 4.585 4.350 -0.000 0.000 0.239 178 T C 2.222 176.823 174.700 -0.164 0.000 0.997 178 T CA 0.594 62.622 62.100 -0.120 0.000 1.134 178 T CB -0.188 68.644 68.868 -0.060 0.000 0.928 178 T HN 0.252 nan 8.240 nan 0.000 0.453 179 L N 0.755 121.893 121.223 -0.142 0.000 2.141 179 L HA 0.084 4.424 4.340 -0.000 0.000 0.209 179 L C 2.588 179.531 176.870 0.123 0.000 1.094 179 L CA 1.224 56.034 54.840 -0.050 0.000 0.763 179 L CB -0.477 41.402 42.059 -0.300 0.000 0.908 179 L HN 0.323 nan 8.230 nan 0.000 0.437 180 Q N -0.048 119.796 119.800 0.073 0.000 2.247 180 Q HA 0.074 4.414 4.340 -0.000 0.000 0.204 180 Q C 0.360 176.474 176.000 0.191 0.000 0.872 180 Q CA -0.260 55.648 55.803 0.174 0.000 0.951 180 Q CB 0.462 29.283 28.738 0.139 0.000 1.099 180 Q HN 0.448 nan 8.270 nan 0.000 0.501 181 R N 1.002 121.601 120.500 0.164 0.000 2.615 181 R HA 0.276 4.616 4.340 -0.000 0.000 0.270 181 R C -0.306 176.173 176.300 0.298 0.000 1.081 181 R CA 0.100 56.303 56.100 0.170 0.000 1.154 181 R CB 0.568 30.919 30.300 0.085 0.000 1.063 181 R HN -0.167 nan 8.270 nan 0.000 0.519 182 T N -0.392 114.316 114.554 0.256 0.000 2.840 182 T HA 0.281 4.631 4.350 -0.000 0.000 0.287 182 T C -1.170 173.707 174.700 0.296 0.000 0.991 182 T CA -1.056 61.237 62.100 0.322 0.000 0.964 182 T CB 1.452 70.465 68.868 0.242 0.000 0.954 182 T HN 0.563 nan 8.240 nan 0.000 0.438 183 D N 3.074 123.699 120.400 0.375 0.000 2.427 183 D HA 0.550 5.190 4.640 -0.000 0.000 0.226 183 D C 0.383 176.827 176.300 0.239 0.000 1.076 183 D CA -0.188 53.976 54.000 0.274 0.000 0.849 183 D CB 1.425 42.384 40.800 0.266 0.000 1.052 183 D HN 0.935 nan 8.370 nan 0.000 0.515 184 A N 4.118 127.039 122.820 0.167 0.000 2.483 184 A HA 0.363 4.683 4.320 -0.000 0.000 0.238 184 A C -2.009 175.579 177.584 0.006 0.000 1.070 184 A CA -0.821 51.254 52.037 0.065 0.000 0.770 184 A CB -0.209 18.848 19.000 0.095 0.000 1.008 184 A HN 0.335 nan 8.150 nan 0.000 0.497 185 P HA 0.147 nan 4.420 nan 0.000 0.268 185 P C -0.904 176.456 177.300 0.099 0.000 1.205 185 P CA 0.066 63.199 63.100 0.055 0.000 0.771 185 P CB 0.439 32.058 31.700 -0.136 0.000 0.858 186 K N 1.618 122.117 120.400 0.165 0.000 2.276 186 K HA 0.369 4.689 4.320 -0.000 0.000 0.285 186 K C 0.595 177.318 176.600 0.205 0.000 1.062 186 K CA -0.239 56.136 56.287 0.147 0.000 0.918 186 K CB 0.404 32.979 32.500 0.124 0.000 1.055 186 K HN 0.480 nan 8.250 nan 0.000 0.477 187 T N 0.367 115.028 114.554 0.177 0.000 2.885 187 T HA 0.513 4.863 4.350 -0.000 0.000 0.285 187 T C -0.538 174.334 174.700 0.287 0.000 1.019 187 T CA -0.928 61.301 62.100 0.214 0.000 1.010 187 T CB 1.274 70.206 68.868 0.108 0.000 1.022 187 T HN 0.784 nan 8.240 nan 0.000 0.466 188 H N 0.631 119.819 119.070 0.197 0.000 2.981 188 H HA 0.597 5.153 4.556 -0.000 0.000 0.327 188 H C -1.950 173.574 175.328 0.326 0.000 1.342 188 H CA -1.411 54.755 56.048 0.196 0.000 1.123 188 H CB 1.376 31.209 29.762 0.119 0.000 1.851 188 H HN 0.666 nan 8.280 nan 0.000 0.531 189 M N 1.622 121.428 119.600 0.343 0.000 2.530 189 M HA 0.378 4.858 4.480 -0.000 0.000 0.307 189 M C -0.524 176.094 176.300 0.531 0.000 1.161 189 M CA -0.766 54.780 55.300 0.410 0.000 0.903 189 M CB 2.673 35.615 32.600 0.571 0.000 1.711 189 M HN 0.834 nan 8.290 nan 0.000 0.451 190 T N -2.153 112.622 114.554 0.367 0.000 2.912 190 T HA 0.532 4.882 4.350 -0.000 0.000 0.288 190 T C -1.076 173.573 174.700 -0.085 0.000 1.030 190 T CA -0.689 61.562 62.100 0.252 0.000 1.020 190 T CB 1.817 70.816 68.868 0.217 0.000 1.056 190 T HN 0.732 nan 8.240 nan 0.000 0.480 191 H N 0.331 119.182 119.070 -0.364 0.000 2.589 191 H HA 0.549 5.105 4.556 -0.000 0.000 0.351 191 H C -1.179 173.968 175.328 -0.302 0.000 1.074 191 H CA -0.052 55.631 56.048 -0.608 0.000 1.203 191 H CB 1.201 30.227 29.762 -1.227 0.000 1.558 191 H HN 1.181 nan 8.280 nan 0.000 0.522 192 H N 1.267 120.034 119.070 -0.505 0.000 2.877 192 H HA 0.709 5.265 4.556 -0.000 0.000 0.347 192 H C -0.856 174.254 175.328 -0.364 0.000 1.042 192 H CA -0.298 55.586 56.048 -0.274 0.000 1.276 192 H CB 1.235 nan 29.762 nan 0.000 1.681 192 H HN 0.915 nan 8.280 nan 0.000 0.521 193 A N 1.918 124.617 122.820 -0.201 0.000 2.454 193 A HA 0.472 4.792 4.320 -0.000 0.000 0.260 193 A C 1.749 179.221 177.584 -0.186 0.000 1.106 193 A CA 0.440 52.364 52.037 -0.188 0.000 0.780 193 A CB -0.500 18.451 19.000 -0.082 0.000 1.044 193 A HN 1.910 nan 8.150 nan 0.000 0.498 194 V N 1.012 120.790 119.914 -0.227 0.000 3.354 194 V HA 0.276 4.396 4.120 -0.000 0.000 0.258 194 V C 0.731 176.706 176.094 -0.197 0.000 1.159 194 V CA 1.365 63.547 62.300 -0.198 0.000 1.125 194 V CB -1.485 30.215 31.823 -0.205 0.000 0.774 194 V HN 1.400 nan 8.190 nan 0.000 0.464 195 S N 0.337 115.887 115.700 -0.250 0.000 2.724 195 S HA 0.287 4.757 4.470 -0.000 0.000 0.278 195 S C 0.086 174.563 174.600 -0.204 0.000 1.190 195 S CA 0.177 58.225 58.200 -0.253 0.000 0.860 195 S CB 0.979 63.890 63.200 -0.482 0.000 1.206 195 S HN 0.374 nan 8.310 nan 0.000 0.507 196 D N 0.100 120.445 120.400 -0.091 0.000 2.363 196 D HA -0.021 4.618 4.640 -0.000 0.000 0.220 196 D C 1.157 177.476 176.300 0.032 0.000 0.994 196 D CA 1.260 55.260 54.000 -0.000 0.000 0.890 196 D CB -0.598 40.239 40.800 0.062 0.000 0.906 196 D HN 0.798 nan 8.370 nan 0.000 0.530 197 H N -1.706 117.350 119.070 -0.024 0.000 3.170 197 H HA 0.434 4.990 4.556 -0.000 0.000 0.264 197 H C -0.321 174.982 175.328 -0.041 0.000 1.113 197 H CA -0.330 55.704 56.048 -0.023 0.000 1.194 197 H CB 0.600 30.350 29.762 -0.019 0.000 1.553 197 H HN 0.073 nan 8.280 nan 0.000 0.538 198 E N 0.666 120.646 120.200 -0.367 0.000 2.383 198 E HA 0.735 5.085 4.350 -0.000 0.000 0.275 198 E C -1.363 175.065 176.600 -0.287 0.000 0.918 198 E CA -1.067 55.172 56.400 -0.268 0.000 0.764 198 E CB 2.988 32.523 29.700 -0.275 0.000 1.252 198 E HN 0.354 nan 8.360 nan 0.000 0.449 199 A N 1.112 123.739 122.820 -0.321 0.000 2.498 199 A HA 0.662 4.982 4.320 -0.000 0.000 0.298 199 A C -0.801 176.459 177.584 -0.541 0.000 1.075 199 A CA -0.686 51.065 52.037 -0.477 0.000 0.714 199 A CB 1.794 20.391 19.000 -0.671 0.000 1.299 199 A HN 0.429 nan 8.150 nan 0.000 0.407 200 T N 2.226 116.443 114.554 -0.562 0.000 2.771 200 T HA 0.504 4.854 4.350 -0.000 0.000 0.291 200 T C -0.300 174.031 174.700 -0.614 0.000 0.954 200 T CA 0.110 61.901 62.100 -0.515 0.000 1.045 200 T CB 0.081 68.723 68.868 -0.376 0.000 0.917 200 T HN 0.405 nan 8.240 nan 0.000 0.484 201 L N 3.930 124.782 121.223 -0.618 0.000 2.287 201 L HA 0.563 4.903 4.340 -0.000 0.000 0.287 201 L C 0.379 177.084 176.870 -0.276 0.000 1.022 201 L CA -0.691 53.845 54.840 -0.506 0.000 0.814 201 L CB 1.287 42.917 42.059 -0.715 0.000 1.217 201 L HN 0.441 nan 8.230 nan 0.000 0.420 202 R N 3.002 123.483 120.500 -0.032 0.000 2.437 202 R HA 0.460 4.800 4.340 -0.000 0.000 0.310 202 R C -1.378 175.062 176.300 0.232 0.000 0.955 202 R CA -0.441 55.685 56.100 0.042 0.000 0.851 202 R CB 1.724 31.847 30.300 -0.295 0.000 1.161 202 R HN 0.669 nan 8.270 nan 0.000 0.446 203 c N 6.245 125.023 118.600 0.296 0.000 2.281 203 c HA 0.565 5.135 4.570 -0.000 0.000 0.325 203 c C -1.065 173.017 174.090 -0.013 0.000 1.282 203 c CA -0.591 55.806 56.329 0.114 0.000 1.640 203 c CB -0.402 41.986 42.510 -0.204 0.000 2.288 203 c HN 0.902 nan 8.230 nan 0.000 0.507 204 W N 4.191 125.449 121.300 -0.070 0.000 2.520 204 W HA 0.624 5.284 4.660 -0.000 0.000 0.323 204 W C -0.053 176.510 176.519 0.074 0.000 1.062 204 W CA -0.361 56.984 57.345 -0.000 0.000 1.215 204 W CB 1.552 30.848 29.460 -0.273 0.000 1.340 204 W HN 0.903 nan 8.180 nan 0.000 0.516 205 A N 4.664 127.750 122.820 0.443 0.000 2.319 205 A HA 0.868 5.188 4.320 -0.000 0.000 0.310 205 A C -1.405 176.579 177.584 0.667 0.000 1.152 205 A CA -0.561 51.714 52.037 0.396 0.000 0.783 205 A CB 0.603 19.667 19.000 0.107 0.000 1.184 205 A HN 0.690 nan 8.150 nan 0.000 0.474 206 L N 1.207 122.763 121.223 0.555 0.000 2.354 206 L HA 0.609 4.948 4.340 -0.000 0.000 0.264 206 L C 0.996 178.045 176.870 0.299 0.000 1.008 206 L CA -0.759 54.327 54.840 0.410 0.000 0.819 206 L CB 2.045 44.279 42.059 0.291 0.000 1.339 206 L HN 0.900 nan 8.230 nan 0.000 0.420 207 S N 1.247 117.007 115.700 0.100 0.000 3.587 207 S HA -0.211 4.259 4.470 -0.000 0.000 0.337 207 S C -0.243 174.438 174.600 0.134 0.000 1.119 207 S CA 0.748 58.982 58.200 0.056 0.000 0.976 207 S CB -1.225 62.020 63.200 0.075 0.000 0.922 207 S HN 0.488 nan 8.310 nan 0.000 0.503 208 F N -0.202 119.829 119.950 0.135 0.000 2.399 208 F HA 0.809 5.336 4.527 -0.000 0.000 0.328 208 F C -0.494 175.520 175.800 0.356 0.000 1.084 208 F CA -1.285 56.772 58.000 0.094 0.000 1.053 208 F CB 0.594 39.469 39.000 -0.208 0.000 1.209 208 F HN 0.139 nan 8.300 nan 0.000 0.502 209 Y N 3.282 123.857 120.300 0.459 0.000 2.442 209 Y HA 0.449 4.999 4.550 -0.000 0.000 0.330 209 Y C -2.810 173.397 175.900 0.511 0.000 1.100 209 Y CA -2.318 56.075 58.100 0.488 0.000 1.034 209 Y CB 2.352 41.006 38.460 0.324 0.000 1.285 209 Y HN 0.518 nan 8.280 nan 0.000 0.440 210 P HA 0.185 nan 4.420 nan 0.000 0.286 210 P C -0.125 177.102 177.300 -0.122 0.000 1.293 210 P CA 0.399 63.075 63.100 -0.707 0.000 0.770 210 P CB 0.876 32.254 31.700 -0.537 0.000 1.206 211 A N -1.074 121.438 122.820 -0.513 0.000 2.014 211 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 211 A C 1.149 178.720 177.584 -0.021 0.000 1.163 211 A CA 0.865 52.556 52.037 -0.577 0.000 0.652 211 A CB -1.134 17.113 19.000 -1.254 0.000 0.808 211 A HN 0.628 nan 8.150 nan 0.000 0.449 212 E N -0.139 119.994 120.200 -0.111 0.000 2.417 212 E HA 0.395 4.745 4.350 -0.000 0.000 0.261 212 E C -0.540 176.035 176.600 -0.043 0.000 1.000 212 E CA 0.390 56.728 56.400 -0.103 0.000 0.919 212 E CB 0.073 29.671 29.700 -0.170 0.000 0.955 212 E HN 0.405 nan 8.360 nan 0.000 0.455 213 I N 2.986 123.518 120.570 -0.064 0.000 2.908 213 I HA 0.294 4.464 4.170 -0.000 0.000 0.300 213 I C -1.392 174.664 176.117 -0.103 0.000 1.385 213 I CA -0.423 60.809 61.300 -0.112 0.000 1.004 213 I CB 2.358 40.150 38.000 -0.346 0.000 1.309 213 I HN 0.502 nan 8.210 nan 0.000 0.449 214 T N 6.527 121.021 114.554 -0.100 0.000 2.812 214 T HA 0.646 4.995 4.350 -0.000 0.000 0.282 214 T C -1.192 173.459 174.700 -0.082 0.000 0.990 214 T CA -0.349 61.705 62.100 -0.077 0.000 0.960 214 T CB 1.454 70.287 68.868 -0.057 0.000 0.948 214 T HN 0.343 nan 8.240 nan 0.000 0.438 215 L N 4.218 125.397 121.223 -0.074 0.000 2.482 215 L HA 0.728 5.068 4.340 -0.000 0.000 0.269 215 L C -0.295 176.539 176.870 -0.059 0.000 0.967 215 L CA 0.057 54.845 54.840 -0.086 0.000 0.851 215 L CB 1.642 43.645 42.059 -0.093 0.000 1.242 215 L HN 0.891 nan 8.230 nan 0.000 0.404 216 T N -0.356 114.159 114.554 -0.064 0.000 2.841 216 T HA 0.655 5.005 4.350 -0.000 0.000 0.296 216 T C -1.206 173.473 174.700 -0.035 0.000 1.166 216 T CA -0.686 61.415 62.100 0.003 0.000 1.007 216 T CB 1.073 69.957 68.868 0.026 0.000 1.253 216 T HN 0.452 nan 8.240 nan 0.000 0.511 217 W N 0.477 121.863 121.300 0.143 0.000 2.689 217 W HA 0.663 5.323 4.660 0.000 0.000 0.340 217 W C -0.048 176.581 176.519 0.184 0.000 1.060 217 W CA -0.550 56.920 57.345 0.208 0.000 1.218 217 W CB 2.101 31.676 29.460 0.193 0.000 1.410 217 W HN 0.710 nan 8.180 nan 0.000 0.528 218 Q N 1.940 122.062 119.800 0.536 0.000 2.413 218 Q HA 0.558 4.898 4.340 -0.000 0.000 0.276 218 Q C -0.944 175.189 176.000 0.221 0.000 1.099 218 Q CA -1.371 54.605 55.803 0.288 0.000 0.814 218 Q CB 3.158 31.995 28.738 0.165 0.000 1.379 218 Q HN 0.367 nan 8.270 nan 0.000 0.436 219 R N 1.257 121.747 120.500 -0.016 0.000 2.439 219 R HA 0.180 4.520 4.340 -0.000 0.000 0.310 219 R C -1.097 175.112 176.300 -0.152 0.000 0.955 219 R CA -0.203 55.706 56.100 -0.318 0.000 0.853 219 R CB 0.709 30.689 30.300 -0.532 0.000 1.171 219 R HN 0.648 nan 8.270 nan 0.000 0.449 220 D N 3.417 123.745 120.400 -0.119 0.000 2.751 220 D HA -0.187 4.453 4.640 -0.000 0.000 0.233 220 D C 0.745 177.043 176.300 -0.003 0.000 1.149 220 D CA 1.990 55.965 54.000 -0.042 0.000 0.682 220 D CB -1.028 39.739 40.800 -0.055 0.000 1.068 220 D HN 1.062 nan 8.370 nan 0.000 0.429 221 G N -1.248 107.573 108.800 0.034 0.000 2.166 221 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 221 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 221 G C 0.090 174.985 174.900 -0.007 0.000 0.986 221 G CA 0.703 45.826 45.100 0.038 0.000 0.683 221 G HN 0.428 nan 8.290 nan 0.000 0.527 222 E N 0.599 120.793 120.200 -0.010 0.000 2.222 222 E HA 0.526 4.875 4.350 -0.000 0.000 0.267 222 E C 0.433 177.031 176.600 -0.003 0.000 0.963 222 E CA 0.210 56.600 56.400 -0.017 0.000 0.837 222 E CB 0.484 30.173 29.700 -0.019 0.000 1.183 222 E HN 0.574 nan 8.360 nan 0.000 0.403 223 D N 1.268 121.665 120.400 -0.004 0.000 2.525 223 D HA -0.010 4.629 4.640 -0.000 0.000 0.235 223 D C 0.443 176.770 176.300 0.045 0.000 1.137 223 D CA 0.260 54.269 54.000 0.014 0.000 0.868 223 D CB 0.170 nan 40.800 nan 0.000 1.180 223 D HN 0.156 nan 8.370 nan 0.000 0.465 224 Q N 0.940 120.791 119.800 0.086 0.000 2.084 224 Q HA 0.093 4.433 4.340 -0.000 0.000 0.230 224 Q C 1.904 177.968 176.000 0.106 0.000 0.806 224 Q CA 0.061 55.934 55.803 0.117 0.000 1.083 224 Q CB 0.542 29.405 28.738 0.208 0.000 1.208 224 Q HN 0.745 nan 8.270 nan 0.000 0.462 225 T N 1.129 115.727 114.554 0.072 0.000 2.653 225 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 225 T C 1.650 176.378 174.700 0.048 0.000 1.035 225 T CA 1.636 63.771 62.100 0.057 0.000 1.154 225 T CB 0.115 69.001 68.868 0.030 0.000 0.862 225 T HN 0.382 nan 8.240 nan 0.000 0.441 226 Q N 0.269 120.092 119.800 0.038 0.000 2.369 226 Q HA -0.048 4.292 4.340 -0.000 0.000 0.206 226 Q C 1.216 177.235 176.000 0.031 0.000 0.963 226 Q CA 0.772 56.592 55.803 0.028 0.000 0.894 226 Q CB 0.142 28.893 28.738 0.020 0.000 0.965 226 Q HN 0.502 nan 8.270 nan 0.000 0.475 227 D N -0.043 120.385 120.400 0.046 0.000 2.363 227 D HA 0.053 4.693 4.640 -0.000 0.000 0.214 227 D C -0.275 176.046 176.300 0.036 0.000 1.093 227 D CA 0.338 54.361 54.000 0.039 0.000 0.837 227 D CB 0.726 41.557 40.800 0.053 0.000 0.948 227 D HN 0.006 nan 8.370 nan 0.000 0.507 228 T N 0.895 115.489 114.554 0.067 0.000 2.794 228 T HA 0.229 4.579 4.350 -0.000 0.000 0.280 228 T C -0.025 174.720 174.700 0.075 0.000 0.987 228 T CA -0.541 61.620 62.100 0.101 0.000 0.993 228 T CB 2.434 71.418 68.868 0.193 0.000 0.939 228 T HN -0.145 nan 8.240 nan 0.000 0.449 229 E N 2.856 123.112 120.200 0.093 0.000 2.152 229 E HA 0.402 4.752 4.350 -0.000 0.000 0.285 229 E C -1.245 175.378 176.600 0.038 0.000 1.043 229 E CA -0.563 55.885 56.400 0.079 0.000 0.839 229 E CB 0.279 30.081 29.700 0.169 0.000 1.069 229 E HN 0.365 nan 8.360 nan 0.000 0.399 230 L N 6.791 127.958 121.223 -0.094 0.000 2.343 230 L HA 0.420 4.760 4.340 -0.000 0.000 0.278 230 L C -1.001 175.657 176.870 -0.354 0.000 0.996 230 L CA -1.021 53.709 54.840 -0.183 0.000 0.831 230 L CB 1.450 43.463 42.059 -0.076 0.000 1.232 230 L HN 0.469 nan 8.230 nan 0.000 0.413 231 V N 1.559 121.079 119.914 -0.656 0.000 2.785 231 V HA 0.513 4.633 4.120 -0.000 0.000 0.300 231 V C 0.381 176.262 176.094 -0.355 0.000 1.062 231 V CA -0.736 61.188 62.300 -0.626 0.000 1.029 231 V CB 0.945 32.146 31.823 -1.037 0.000 1.024 231 V HN 0.819 nan 8.190 nan 0.000 0.477 232 E N 1.545 121.603 120.200 -0.237 0.000 2.413 232 E HA 0.125 4.475 4.350 -0.000 0.000 0.263 232 E C 0.112 176.658 176.600 -0.091 0.000 1.015 232 E CA 0.062 56.382 56.400 -0.132 0.000 0.916 232 E CB 0.490 30.134 29.700 -0.093 0.000 0.947 232 E HN 0.855 nan 8.360 nan 0.000 0.440 233 T N 3.895 118.436 114.554 -0.022 0.000 2.934 233 T HA 0.048 4.398 4.350 -0.000 0.000 0.306 233 T C 0.276 175.035 174.700 0.098 0.000 1.042 233 T CA 0.367 62.516 62.100 0.081 0.000 1.145 233 T CB 0.099 69.033 68.868 0.109 0.000 0.982 233 T HN 0.422 nan 8.240 nan 0.000 0.544 234 R N 3.102 123.696 120.500 0.157 0.000 2.744 234 R HA 0.563 4.903 4.340 -0.000 0.000 0.279 234 R C -3.296 173.107 176.300 0.172 0.000 0.977 234 R CA -2.449 53.734 56.100 0.138 0.000 0.906 234 R CB 1.511 31.855 30.300 0.072 0.000 1.197 234 R HN 0.272 nan 8.270 nan 0.000 0.463 235 P HA 0.091 nan 4.420 nan 0.000 0.276 235 P C 0.034 177.253 177.300 -0.134 0.000 1.235 235 P CA -0.168 62.863 63.100 -0.115 0.000 0.772 235 P CB 1.654 33.320 31.700 -0.056 0.000 0.871 236 A N 3.198 125.873 122.820 -0.242 0.000 2.119 236 A HA 0.261 4.581 4.320 -0.000 0.000 0.216 236 A C 1.697 179.214 177.584 -0.112 0.000 1.152 236 A CA 1.312 53.269 52.037 -0.134 0.000 0.708 236 A CB -1.247 17.666 19.000 -0.146 0.000 0.805 236 A HN 0.707 nan 8.150 nan 0.000 0.460 237 G N -0.045 108.664 108.800 -0.151 0.000 2.194 237 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.236 237 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.236 237 G C 0.298 175.134 174.900 -0.107 0.000 0.987 237 G CA 0.786 45.823 45.100 -0.105 0.000 0.635 237 G HN 0.873 nan 8.290 nan 0.000 0.520 238 D N -0.313 120.008 120.400 -0.132 0.000 2.462 238 D HA 0.440 5.080 4.640 -0.000 0.000 0.221 238 D C 1.571 177.797 176.300 -0.124 0.000 1.173 238 D CA 0.310 54.247 54.000 -0.105 0.000 0.831 238 D CB -0.330 40.420 40.800 -0.083 0.000 1.001 238 D HN 1.544 nan 8.370 nan 0.000 0.499 239 G N 0.242 108.936 108.800 -0.177 0.000 2.143 239 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.249 239 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.249 239 G C 0.436 175.212 174.900 -0.207 0.000 0.981 239 G CA 0.674 45.679 45.100 -0.160 0.000 0.665 239 G HN 0.852 nan 8.290 nan 0.000 0.528 240 T N -2.256 112.086 114.554 -0.354 0.000 2.905 240 T HA 0.843 5.192 4.350 -0.000 0.000 0.283 240 T C -0.311 173.872 174.700 -0.862 0.000 1.031 240 T CA -0.955 60.941 62.100 -0.340 0.000 1.002 240 T CB 2.345 71.129 68.868 -0.140 0.000 1.200 240 T HN 0.445 nan 8.240 nan 0.000 0.560 241 F N -0.279 119.410 119.950 -0.434 0.000 2.611 241 F HA 0.650 5.177 4.527 -0.000 0.000 0.324 241 F C 0.259 175.495 175.800 -0.940 0.000 1.061 241 F CA -0.948 56.642 58.000 -0.683 0.000 0.954 241 F CB 2.500 41.021 39.000 -0.798 0.000 1.301 241 F HN 0.580 nan 8.300 nan 0.000 0.482 242 Q N 1.080 120.750 119.800 -0.217 0.000 2.421 242 Q HA 0.649 4.989 4.340 -0.000 0.000 0.280 242 Q C -1.473 174.750 176.000 0.370 0.000 1.085 242 Q CA -1.317 54.588 55.803 0.169 0.000 0.807 242 Q CB 3.818 32.721 28.738 0.275 0.000 1.405 242 Q HN 0.528 nan 8.270 nan 0.000 0.419 243 K N 1.300 121.991 120.400 0.486 0.000 2.568 243 K HA 0.496 4.816 4.320 -0.000 0.000 0.273 243 K C -1.993 174.687 176.600 0.132 0.000 0.951 243 K CA -0.616 55.798 56.287 0.212 0.000 0.854 243 K CB 1.911 34.546 32.500 0.225 0.000 1.424 243 K HN 0.748 nan 8.250 nan 0.000 0.427 244 W N 0.901 122.078 121.300 -0.205 0.000 3.062 244 W HA 0.829 5.488 4.660 -0.000 0.000 0.336 244 W C -1.936 174.447 176.519 -0.227 0.000 1.224 244 W CA -1.077 56.024 57.345 -0.407 0.000 1.159 244 W CB 1.302 30.107 29.460 -1.092 0.000 1.454 244 W HN 0.683 nan 8.180 nan 0.000 0.569 245 A N 1.233 124.264 122.820 0.352 0.000 2.449 245 A HA 0.901 5.221 4.320 -0.000 0.000 0.302 245 A C -1.460 176.525 177.584 0.667 0.000 1.048 245 A CA -0.488 51.805 52.037 0.428 0.000 0.708 245 A CB 1.420 20.581 19.000 0.269 0.000 1.274 245 A HN 1.385 nan 8.150 nan 0.000 0.410 246 A N 0.844 123.972 122.820 0.515 0.000 2.435 246 A HA 0.869 5.189 4.320 -0.000 0.000 0.304 246 A C -0.546 176.947 177.584 -0.152 0.000 1.064 246 A CA -0.134 51.995 52.037 0.154 0.000 0.727 246 A CB 1.511 20.528 19.000 0.029 0.000 1.284 246 A HN 2.255 nan 8.150 nan 0.000 0.415 247 V N -0.891 118.685 119.914 -0.563 0.000 2.876 247 V HA 0.834 4.954 4.120 -0.000 0.000 0.312 247 V C -0.705 175.050 176.094 -0.566 0.000 1.085 247 V CA -0.842 61.115 62.300 -0.573 0.000 0.945 247 V CB 1.408 32.737 31.823 -0.823 0.000 1.017 247 V HN 0.721 nan 8.190 nan 0.000 0.428 248 V N 3.785 123.462 119.914 -0.395 0.000 2.370 248 V HA 0.483 4.603 4.120 -0.000 0.000 0.279 248 V C 0.061 175.931 176.094 -0.374 0.000 1.029 248 V CA -0.364 61.721 62.300 -0.359 0.000 0.870 248 V CB 1.377 33.065 31.823 -0.224 0.000 0.984 248 V HN 0.762 nan 8.190 nan 0.000 0.451 249 V N 8.041 127.685 119.914 -0.449 0.000 2.435 249 V HA 0.385 4.505 4.120 -0.000 0.000 0.290 249 V C -2.284 173.704 176.094 -0.177 0.000 1.030 249 V CA -2.164 59.884 62.300 -0.420 0.000 0.881 249 V CB 2.076 33.545 31.823 -0.591 0.000 0.983 249 V HN 0.727 nan 8.190 nan 0.000 0.445 250 P HA 0.139 nan 4.420 nan 0.000 0.267 250 P C -0.274 177.033 177.300 0.012 0.000 1.205 250 P CA 0.008 63.115 63.100 0.012 0.000 0.765 250 P CB 0.328 32.066 31.700 0.064 0.000 0.828 251 S N 2.579 118.283 115.700 0.006 0.000 2.563 251 S HA 0.286 4.756 4.470 -0.000 0.000 0.294 251 S C 1.649 176.283 174.600 0.056 0.000 1.279 251 S CA 0.958 59.174 58.200 0.027 0.000 1.069 251 S CB -0.488 62.727 63.200 0.026 0.000 0.828 251 S HN 0.924 nan 8.310 nan 0.000 0.497 252 G N 2.539 111.381 108.800 0.071 0.000 2.234 252 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.235 252 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.235 252 G C 0.431 175.392 174.900 0.101 0.000 0.997 252 G CA 0.184 45.331 45.100 0.079 0.000 0.623 252 G HN 0.643 nan 8.290 nan 0.000 0.514 253 Q N -0.108 119.765 119.800 0.121 0.000 2.220 253 Q HA 0.292 4.632 4.340 -0.000 0.000 0.205 253 Q C 1.755 177.921 176.000 0.277 0.000 0.865 253 Q CA 0.234 56.146 55.803 0.182 0.000 0.960 253 Q CB 0.283 29.153 28.738 0.220 0.000 1.097 253 Q HN 0.579 nan 8.270 nan 0.000 0.493 254 E N 1.449 121.774 120.200 0.209 0.000 2.097 254 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 254 E C 1.906 178.718 176.600 0.354 0.000 1.000 254 E CA 1.411 57.954 56.400 0.238 0.000 0.804 254 E CB 0.039 29.860 29.700 0.202 0.000 0.740 254 E HN 0.336 nan 8.360 nan 0.000 0.454 255 Q N 0.662 120.629 119.800 0.279 0.000 2.500 255 Q HA -0.098 4.242 4.340 -0.000 0.000 0.213 255 Q C 1.318 177.443 176.000 0.208 0.000 0.974 255 Q CA 1.047 56.994 55.803 0.241 0.000 0.918 255 Q CB -0.160 28.678 28.738 0.166 0.000 0.980 255 Q HN 0.296 nan 8.270 nan 0.000 0.505 256 R N -0.646 119.973 120.500 0.199 0.000 2.236 256 R HA 0.097 4.437 4.340 -0.000 0.000 0.208 256 R C -0.035 176.253 176.300 -0.020 0.000 1.036 256 R CA 0.323 56.436 56.100 0.021 0.000 1.001 256 R CB 0.134 30.346 30.300 -0.147 0.000 0.896 256 R HN 0.206 nan 8.270 nan 0.000 0.464 257 Y N 0.394 120.808 120.300 0.192 0.000 2.361 257 Y HA 0.231 4.780 4.550 -0.000 0.000 0.332 257 Y C 0.508 176.680 175.900 0.454 0.000 1.101 257 Y CA -0.629 57.655 58.100 0.306 0.000 1.137 257 Y CB 1.883 40.456 38.460 0.188 0.000 1.207 257 Y HN -0.127 nan 8.280 nan 0.000 0.463 258 T N -0.987 113.950 114.554 0.638 0.000 2.893 258 T HA 0.449 4.799 4.350 -0.000 0.000 0.293 258 T C -1.070 173.648 174.700 0.030 0.000 1.027 258 T CA -0.865 61.416 62.100 0.300 0.000 0.988 258 T CB 1.030 69.972 68.868 0.124 0.000 1.043 258 T HN 0.788 nan 8.240 nan 0.000 0.461 259 c N 4.084 122.356 118.600 -0.546 0.000 2.319 259 c HA 0.606 5.176 4.570 -0.000 0.000 0.335 259 c C -0.408 173.306 174.090 -0.627 0.000 1.274 259 c CA -0.332 55.439 56.329 -0.929 0.000 1.806 259 c CB -0.712 41.069 42.510 -1.215 0.000 2.329 259 c HN 0.997 nan 8.230 nan 0.000 0.524 260 H N 4.293 123.178 119.070 -0.309 0.000 2.505 260 H HA 0.537 5.093 4.556 -0.000 0.000 0.338 260 H C -0.884 174.349 175.328 -0.159 0.000 1.057 260 H CA -0.240 55.708 56.048 -0.166 0.000 1.202 260 H CB 1.881 31.580 29.762 -0.104 0.000 1.466 260 H HN 0.548 nan 8.280 nan 0.000 0.499 261 V N 4.018 123.898 119.914 -0.056 0.000 2.487 261 V HA 0.264 4.384 4.120 -0.000 0.000 0.298 261 V C -0.224 175.851 176.094 -0.033 0.000 1.028 261 V CA -0.808 61.450 62.300 -0.071 0.000 0.860 261 V CB 2.103 33.868 31.823 -0.096 0.000 0.991 261 V HN 0.711 nan 8.190 nan 0.000 0.427 262 Q N 2.795 122.574 119.800 -0.036 0.000 2.340 262 Q HA 0.702 5.042 4.340 -0.000 0.000 0.268 262 Q C -1.360 174.639 176.000 -0.002 0.000 1.031 262 Q CA -0.700 55.092 55.803 -0.017 0.000 0.804 262 Q CB 2.875 31.595 28.738 -0.029 0.000 1.286 262 Q HN 0.906 nan 8.270 nan 0.000 0.448 263 H N 0.028 119.040 119.070 -0.096 0.000 3.094 263 H HA 0.106 4.662 4.556 -0.000 0.000 0.346 263 H C -0.245 175.055 175.328 -0.046 0.000 1.238 263 H CA -0.246 55.739 56.048 -0.105 0.000 1.209 263 H CB 1.392 31.065 29.762 -0.148 0.000 1.911 263 H HN 0.561 nan 8.280 nan 0.000 0.540 264 E N 2.197 122.022 120.200 -0.625 0.000 2.114 264 E HA -0.117 4.232 4.350 -0.000 0.000 0.199 264 E C 1.917 178.509 176.600 -0.013 0.000 1.008 264 E CA 1.827 58.049 56.400 -0.297 0.000 0.810 264 E CB -0.176 29.310 29.700 -0.356 0.000 0.739 264 E HN 0.709 nan 8.360 nan 0.000 0.456 265 G N -0.218 108.744 108.800 0.270 0.000 2.848 265 G HA2 0.003 3.963 3.960 -0.000 0.000 0.208 265 G HA3 0.003 3.963 3.960 -0.000 0.000 0.208 265 G C 0.152 175.162 174.900 0.184 0.000 1.152 265 G CA -0.094 45.180 45.100 0.289 0.000 0.789 265 G HN 0.065 nan 8.290 nan 0.000 0.531 266 L N 0.974 122.290 121.223 0.154 0.000 2.262 266 L HA 0.277 4.617 4.340 -0.000 0.000 0.288 266 L C -1.320 175.581 176.870 0.051 0.000 1.035 266 L CA -1.867 53.025 54.840 0.087 0.000 0.820 266 L CB 2.161 44.264 42.059 0.073 0.000 1.204 266 L HN -0.084 nan 8.230 nan 0.000 0.424 267 P HA -0.099 nan 4.420 nan 0.000 0.218 267 P C -0.382 176.929 177.300 0.019 0.000 1.148 267 P CA 1.342 64.459 63.100 0.027 0.000 0.822 267 P CB 0.221 31.936 31.700 0.026 0.000 0.784 268 K N -1.033 119.379 120.400 0.020 0.000 2.426 268 K HA 0.469 4.789 4.320 -0.000 0.000 0.251 268 K C -2.932 173.677 176.600 0.015 0.000 0.941 268 K CA -2.412 53.884 56.287 0.015 0.000 0.808 268 K CB 1.305 33.813 32.500 0.013 0.000 1.265 268 K HN -0.234 nan 8.250 nan 0.000 0.432 269 P HA 0.140 nan 4.420 nan 0.000 0.268 269 P C -0.567 176.735 177.300 0.004 0.000 1.205 269 P CA -0.181 62.928 63.100 0.015 0.000 0.771 269 P CB 0.465 32.183 31.700 0.031 0.000 0.858 270 L N 2.113 123.325 121.223 -0.018 0.000 2.334 270 L HA 0.416 4.756 4.340 -0.000 0.000 0.277 270 L C 0.414 177.211 176.870 -0.121 0.000 1.075 270 L CA -0.017 54.791 54.840 -0.053 0.000 0.804 270 L CB 0.900 42.925 42.059 -0.056 0.000 1.174 270 L HN 0.298 nan 8.230 nan 0.000 0.438 271 T N 4.189 118.649 114.554 -0.156 0.000 2.864 271 T HA 0.552 4.902 4.350 -0.000 0.000 0.299 271 T C -0.360 174.217 174.700 -0.205 0.000 1.011 271 T CA -0.440 61.470 62.100 -0.315 0.000 0.975 271 T CB 0.861 69.591 68.868 -0.230 0.000 0.962 271 T HN 0.265 nan 8.240 nan 0.000 0.448 272 L N 3.082 124.165 121.223 -0.233 0.000 2.334 272 L HA 0.726 5.066 4.340 -0.000 0.000 0.276 272 L C 0.213 177.070 176.870 -0.022 0.000 1.014 272 L CA -1.023 53.755 54.840 -0.102 0.000 0.815 272 L CB 1.873 43.880 42.059 -0.086 0.000 1.268 272 L HN 0.356 nan 8.230 nan 0.000 0.428 273 R N 2.055 122.605 120.500 0.083 0.000 2.621 273 R HA 0.235 4.574 4.340 -0.000 0.000 0.284 273 R C -1.418 175.040 176.300 0.263 0.000 0.998 273 R CA -0.655 55.570 56.100 0.209 0.000 0.895 273 R CB 2.128 32.517 30.300 0.148 0.000 1.195 273 R HN 0.705 nan 8.270 nan 0.000 0.450 274 W N 6.186 127.606 121.300 0.199 0.000 2.659 274 W HA 0.074 4.734 4.660 0.001 0.000 0.342 274 W C -0.111 176.468 176.519 0.100 0.000 1.287 274 W CA 0.202 57.639 57.345 0.153 0.000 1.460 274 W CB 0.835 30.405 29.460 0.183 0.000 1.503 274 W HN 0.775 nan 8.180 nan 0.000 0.483 275 E N 3.941 124.044 120.200 -0.161 0.000 2.216 275 E HA 0.226 4.576 4.350 -0.000 0.000 0.192 275 E C -1.028 175.458 176.600 -0.191 0.000 0.973 275 E CA 0.599 56.939 56.400 -0.099 0.000 0.851 275 E CB -0.285 29.361 29.700 -0.091 0.000 0.804 275 E HN 0.526 nan 8.360 nan 0.000 0.477 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 nan 63.100 nan 0.000 0.800 276 P CB 0.000 nan 31.700 nan 0.000 0.726