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 1t21_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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.797 174.900 -0.172 0.000 0.946 1 G CA 0.000 45.066 45.100 -0.056 0.000 0.502 2 S N 1.575 117.165 115.700 -0.184 0.000 2.600 2 S HA 0.732 5.202 4.470 0.000 0.000 0.265 2 S C -0.019 174.338 174.600 -0.406 0.000 1.325 2 S CA -0.302 57.808 58.200 -0.149 0.000 1.002 2 S CB 1.379 64.538 63.200 -0.068 0.000 0.921 2 S HN 0.623 nan 8.310 nan 0.000 0.554 3 H N -0.511 118.568 119.070 0.016 0.000 2.977 3 H HA 0.685 5.241 4.556 0.000 0.000 0.350 3 H C -0.703 174.652 175.328 0.046 0.000 1.238 3 H CA -0.497 55.560 56.048 0.016 0.000 1.124 3 H CB 1.901 31.639 29.762 -0.039 0.000 1.866 3 H HN 0.924 nan 8.280 nan 0.000 0.550 4 S N 0.614 116.453 115.700 0.232 0.000 2.607 4 S HA 0.627 5.097 4.470 0.000 0.000 0.273 4 S C -0.864 173.878 174.600 0.235 0.000 1.148 4 S CA -0.962 57.369 58.200 0.219 0.000 0.833 4 S CB 2.840 66.195 63.200 0.258 0.000 1.130 4 S HN 0.605 nan 8.310 nan 0.000 0.470 5 M N 1.611 121.354 119.600 0.237 0.000 2.327 5 M HA 0.645 5.125 4.480 0.000 0.000 0.298 5 M C -1.579 174.866 176.300 0.242 0.000 1.065 5 M CA -0.308 55.148 55.300 0.260 0.000 0.916 5 M CB 1.719 34.493 32.600 0.289 0.000 1.630 5 M HN 0.897 nan 8.290 nan 0.000 0.442 6 R N 3.151 123.756 120.500 0.175 0.000 2.698 6 R HA 0.498 4.838 4.340 0.000 0.000 0.275 6 R C -2.103 174.005 176.300 -0.320 0.000 1.001 6 R CA -0.735 55.369 56.100 0.007 0.000 0.896 6 R CB 2.322 32.620 30.300 -0.003 0.000 1.218 6 R HN 0.674 nan 8.270 nan 0.000 0.462 7 Y N 1.290 121.328 120.300 -0.437 0.000 2.376 7 Y HA 0.471 5.021 4.550 0.000 0.000 0.340 7 Y C -0.659 174.614 175.900 -1.044 0.000 0.965 7 Y CA -0.636 57.063 58.100 -0.668 0.000 1.078 7 Y CB 1.606 39.621 38.460 -0.743 0.000 1.193 7 Y HN 0.383 nan 8.280 nan 0.000 0.452 8 F N 3.628 123.276 119.950 -0.504 0.000 2.482 8 F HA 0.605 5.132 4.527 0.000 0.000 0.331 8 F C -1.093 174.323 175.800 -0.641 0.000 1.115 8 F CA -1.082 56.698 58.000 -0.366 0.000 0.955 8 F CB 1.120 40.035 39.000 -0.141 0.000 1.136 8 F HN 0.209 nan 8.300 nan 0.000 0.452 9 F N 0.636 120.701 119.950 0.191 0.000 2.547 9 F HA 0.636 5.163 4.527 0.000 0.000 0.316 9 F C -0.186 175.717 175.800 0.172 0.000 1.121 9 F CA -0.846 57.222 58.000 0.113 0.000 0.911 9 F CB 2.358 41.514 39.000 0.260 0.000 1.179 9 F HN 0.229 nan 8.300 nan 0.000 0.443 10 T N 1.442 116.112 114.554 0.193 0.000 2.848 10 T HA 0.569 4.919 4.350 0.000 0.000 0.285 10 T C -0.844 174.011 174.700 0.258 0.000 0.995 10 T CA -0.832 61.380 62.100 0.186 0.000 0.970 10 T CB 1.741 70.652 68.868 0.072 0.000 0.976 10 T HN 0.465 nan 8.240 nan 0.000 0.441 11 S N 1.925 117.825 115.700 0.335 0.000 2.594 11 S HA 0.637 5.107 4.470 0.000 0.000 0.296 11 S C -0.678 174.051 174.600 0.215 0.000 1.124 11 S CA -0.627 57.804 58.200 0.385 0.000 1.011 11 S CB 1.182 64.706 63.200 0.540 0.000 1.016 11 S HN 0.517 nan 8.310 nan 0.000 0.485 12 V N 3.690 123.710 119.914 0.178 0.000 2.409 12 V HA 0.486 4.606 4.120 0.000 0.000 0.291 12 V C 0.353 176.516 176.094 0.116 0.000 1.020 12 V CA -0.923 61.445 62.300 0.113 0.000 0.848 12 V CB 1.607 33.471 31.823 0.068 0.000 0.990 12 V HN 0.953 nan 8.190 nan 0.000 0.430 13 S N 5.028 120.797 115.700 0.115 0.000 2.585 13 S HA 0.520 4.990 4.470 0.000 0.000 0.273 13 S C 0.001 174.644 174.600 0.072 0.000 1.339 13 S CA -0.561 57.704 58.200 0.109 0.000 1.028 13 S CB 0.678 63.961 63.200 0.139 0.000 0.906 13 S HN 0.714 nan 8.310 nan 0.000 0.528 14 R N 1.849 122.389 120.500 0.066 0.000 2.585 14 R HA 0.288 4.628 4.340 0.000 0.000 0.278 14 R C -1.926 174.400 176.300 0.043 0.000 1.663 14 R CA -1.668 54.460 56.100 0.045 0.000 1.592 14 R CB 1.175 31.502 30.300 0.044 0.000 1.200 14 R HN 0.589 nan 8.270 nan 0.000 0.611 15 P HA -0.218 nan 4.420 nan 0.000 0.217 15 P C 1.282 178.601 177.300 0.031 0.000 1.148 15 P CA 1.564 64.689 63.100 0.042 0.000 0.834 15 P CB 0.358 32.086 31.700 0.047 0.000 0.783 16 G N -0.216 108.598 108.800 0.024 0.000 2.440 16 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 16 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 16 G C 0.986 175.898 174.900 0.020 0.000 1.154 16 G CA 0.401 45.512 45.100 0.018 0.000 0.767 16 G HN 0.426 nan 8.290 nan 0.000 0.552 17 R N -2.309 118.205 120.500 0.023 0.000 2.907 17 R HA 0.463 4.803 4.340 0.000 0.000 0.246 17 R C 0.065 176.382 176.300 0.029 0.000 1.082 17 R CA 0.194 56.308 56.100 0.023 0.000 1.003 17 R CB 0.149 30.460 30.300 0.018 0.000 1.261 17 R HN 1.128 nan 8.270 nan 0.000 0.474 18 G N 2.296 111.114 108.800 0.029 0.000 2.693 18 G HA2 -0.246 3.714 3.960 0.000 0.000 0.226 18 G HA3 -0.246 3.714 3.960 0.000 0.000 0.226 18 G C -0.830 174.097 174.900 0.044 0.000 1.354 18 G CA -0.024 45.097 45.100 0.035 0.000 0.873 18 G HN 0.662 nan 8.290 nan 0.000 0.562 19 E N 0.967 121.199 120.200 0.053 0.000 2.280 19 E HA 0.515 4.865 4.350 0.000 0.000 0.261 19 E C -2.109 174.544 176.600 0.087 0.000 1.088 19 E CA -1.378 55.061 56.400 0.066 0.000 0.915 19 E CB 0.649 30.389 29.700 0.067 0.000 1.141 19 E HN 0.392 nan 8.360 nan 0.000 0.433 20 P HA 0.041 nan 4.420 nan 0.000 0.270 20 P C -0.865 176.539 177.300 0.174 0.000 1.223 20 P CA -0.242 62.942 63.100 0.140 0.000 0.785 20 P CB 0.490 32.293 31.700 0.171 0.000 0.923 21 R N 2.102 122.702 120.500 0.167 0.000 2.340 21 R HA 0.427 4.767 4.340 0.000 0.000 0.300 21 R C -1.535 174.936 176.300 0.286 0.000 1.069 21 R CA -0.072 56.134 56.100 0.176 0.000 0.984 21 R CB -0.677 29.686 30.300 0.106 0.000 1.003 21 R HN 0.377 nan 8.270 nan 0.000 0.459 22 F N 5.985 126.031 119.950 0.159 0.000 2.518 22 F HA 0.584 5.111 4.527 0.000 0.000 0.323 22 F C -1.240 174.703 175.800 0.238 0.000 1.129 22 F CA -1.080 57.054 58.000 0.223 0.000 0.920 22 F CB 1.064 40.219 39.000 0.258 0.000 1.160 22 F HN 0.442 nan 8.300 nan 0.000 0.440 23 I N 5.628 125.925 120.570 -0.455 0.000 2.499 23 I HA 0.694 4.864 4.170 0.000 0.000 0.288 23 I C -0.898 174.905 176.117 -0.523 0.000 1.048 23 I CA -0.879 60.209 61.300 -0.353 0.000 1.062 23 I CB 1.912 39.827 38.000 -0.142 0.000 1.238 23 I HN 0.756 nan 8.210 nan 0.000 0.426 24 A N 6.093 128.702 122.820 -0.351 0.000 2.386 24 A HA 0.932 5.252 4.320 0.000 0.000 0.311 24 A C -0.886 176.607 177.584 -0.153 0.000 1.068 24 A CA -0.594 51.270 52.037 -0.288 0.000 0.743 24 A CB 1.890 20.839 19.000 -0.085 0.000 1.258 24 A HN 0.605 nan 8.150 nan 0.000 0.429 25 V N -0.794 119.019 119.914 -0.167 0.000 2.925 25 V HA 0.981 5.101 4.120 0.000 0.000 0.311 25 V C 0.025 176.066 176.094 -0.089 0.000 1.104 25 V CA -0.130 62.112 62.300 -0.098 0.000 0.954 25 V CB 1.460 33.291 31.823 0.013 0.000 1.022 25 V HN 1.556 nan 8.190 nan 0.000 0.427 26 G N 1.617 110.207 108.800 -0.351 0.000 2.452 26 G HA2 0.734 4.694 3.960 0.000 0.000 0.324 26 G HA3 0.734 4.694 3.960 0.000 0.000 0.324 26 G C -2.012 172.646 174.900 -0.403 0.000 1.214 26 G CA -0.681 44.025 45.100 -0.656 0.000 0.947 26 G HN 0.686 nan 8.290 nan 0.000 0.478 27 Y N -0.015 120.347 120.300 0.103 0.000 2.512 27 Y HA 0.562 5.112 4.550 0.000 0.000 0.348 27 Y C -0.243 175.946 175.900 0.482 0.000 0.990 27 Y CA -0.809 57.545 58.100 0.423 0.000 1.033 27 Y CB 2.952 41.627 38.460 0.359 0.000 1.259 27 Y HN 0.388 nan 8.280 nan 0.000 0.461 28 V N 3.868 124.132 119.914 0.583 0.000 2.444 28 V HA 0.310 4.430 4.120 0.000 0.000 0.294 28 V C -0.331 176.005 176.094 0.404 0.000 1.022 28 V CA -0.780 61.722 62.300 0.336 0.000 0.850 28 V CB 1.064 32.938 31.823 0.085 0.000 0.992 28 V HN 0.981 nan 8.190 nan 0.000 0.426 29 D N 3.289 123.896 120.400 0.346 0.000 3.574 29 D HA -0.236 4.404 4.640 0.000 0.000 0.153 29 D C 0.519 177.031 176.300 0.353 0.000 0.965 29 D CA 1.828 56.012 54.000 0.306 0.000 1.047 29 D CB -0.263 40.738 40.800 0.335 0.000 0.492 29 D HN 0.705 nan 8.370 nan 0.000 0.492 30 D N 0.605 121.227 120.400 0.371 0.000 2.427 30 D HA 0.150 4.790 4.640 0.000 0.000 0.224 30 D C -0.335 176.426 176.300 0.769 0.000 1.157 30 D CA 0.388 54.657 54.000 0.448 0.000 0.828 30 D CB 0.148 41.058 40.800 0.182 0.000 0.974 30 D HN 0.052 nan 8.370 nan 0.000 0.498 31 T N 0.927 115.921 114.554 0.734 0.000 2.772 31 T HA 0.165 4.515 4.350 0.000 0.000 0.288 31 T C 0.078 174.976 174.700 0.329 0.000 0.994 31 T CA -0.548 61.884 62.100 0.554 0.000 0.951 31 T CB 2.305 71.485 68.868 0.520 0.000 0.933 31 T HN -0.027 nan 8.240 nan 0.000 0.447 32 Q N 2.575 122.304 119.800 -0.119 0.000 2.332 32 Q HA 0.255 4.595 4.340 0.000 0.000 0.263 32 Q C -0.152 175.736 176.000 -0.187 0.000 0.979 32 Q CA -0.099 55.293 55.803 -0.686 0.000 0.885 32 Q CB 0.331 28.583 28.738 -0.810 0.000 1.218 32 Q HN 0.823 nan 8.270 nan 0.000 0.405 33 F N 2.368 122.094 119.950 -0.373 0.000 2.789 33 F HA 0.310 4.837 4.527 0.000 0.000 0.320 33 F C -0.426 175.214 175.800 -0.268 0.000 1.079 33 F CA -0.368 57.368 58.000 -0.439 0.000 1.205 33 F CB 0.234 38.842 39.000 -0.654 0.000 1.046 33 F HN 0.191 nan 8.300 nan 0.000 0.586 34 V N 0.251 119.746 119.914 -0.699 0.000 3.188 34 V HA 0.892 5.012 4.120 0.000 0.000 0.305 34 V C -0.949 174.985 176.094 -0.267 0.000 1.232 34 V CA -1.193 60.888 62.300 -0.366 0.000 1.043 34 V CB 1.979 33.617 31.823 -0.309 0.000 1.068 34 V HN 0.609 nan 8.190 nan 0.000 0.439 35 R N 1.066 121.516 120.500 -0.084 0.000 2.690 35 R HA 0.822 5.162 4.340 0.000 0.000 0.269 35 R C -2.296 174.062 176.300 0.096 0.000 1.037 35 R CA -0.674 55.401 56.100 -0.042 0.000 0.877 35 R CB 1.789 32.031 30.300 -0.097 0.000 1.255 35 R HN 1.021 nan 8.270 nan 0.000 0.467 36 F N 1.406 121.326 119.950 -0.049 0.000 2.588 36 F HA 0.454 4.981 4.527 0.000 0.000 0.318 36 F C -1.770 174.022 175.800 -0.014 0.000 1.155 36 F CA -0.562 57.446 58.000 0.014 0.000 0.967 36 F CB 2.368 41.432 39.000 0.106 0.000 1.236 36 F HN 0.704 nan 8.300 nan 0.000 0.455 37 D N 2.971 123.004 120.400 -0.612 0.000 2.542 37 D HA 0.178 4.818 4.640 0.000 0.000 0.252 37 D C 0.654 176.666 176.300 -0.480 0.000 1.222 37 D CA 0.062 53.857 54.000 -0.342 0.000 0.895 37 D CB 2.092 42.763 40.800 -0.215 0.000 1.207 37 D HN 0.554 nan 8.370 nan 0.000 0.558 38 S N 2.537 118.174 115.700 -0.105 0.000 2.440 38 S HA -0.193 4.278 4.470 0.000 0.000 0.238 38 S C 1.071 175.657 174.600 -0.024 0.000 1.010 38 S CA 0.952 59.190 58.200 0.064 0.000 0.972 38 S CB 0.095 63.496 63.200 0.335 0.000 0.774 38 S HN 0.371 nan 8.310 nan 0.000 0.501 39 D N 1.789 122.156 120.400 -0.054 0.000 2.348 39 D HA 0.419 5.059 4.640 0.000 0.000 0.211 39 D C 0.814 177.063 176.300 -0.085 0.000 0.998 39 D CA 0.625 54.598 54.000 -0.045 0.000 0.873 39 D CB 0.083 40.865 40.800 -0.030 0.000 0.925 39 D HN 0.621 nan 8.370 nan 0.000 0.524 40 A N 0.007 122.734 122.820 -0.155 0.000 2.304 40 A HA 0.584 4.904 4.320 0.000 0.000 0.271 40 A C 1.437 178.943 177.584 -0.130 0.000 1.091 40 A CA 0.246 52.191 52.037 -0.155 0.000 0.812 40 A CB 0.794 19.666 19.000 -0.214 0.000 1.056 40 A HN 0.112 nan 8.150 nan 0.000 0.489 41 A N 0.661 123.423 122.820 -0.097 0.000 1.969 41 A HA -0.018 4.303 4.320 0.000 0.000 0.218 41 A C 2.380 179.928 177.584 -0.061 0.000 1.169 41 A CA 2.145 54.142 52.037 -0.066 0.000 0.635 41 A CB -1.003 17.965 19.000 -0.053 0.000 0.810 41 A HN 1.636 nan 8.150 nan 0.000 0.445 42 S N -1.684 113.966 115.700 -0.083 0.000 2.383 42 S HA -0.180 4.290 4.470 0.000 0.000 0.227 42 S C 0.946 175.537 174.600 -0.014 0.000 1.026 42 S CA 1.240 59.408 58.200 -0.054 0.000 0.981 42 S CB -0.314 62.842 63.200 -0.072 0.000 0.818 42 S HN 0.533 nan 8.310 nan 0.000 0.472 43 Q N 0.420 120.183 119.800 -0.062 0.000 2.481 43 Q HA -0.130 4.211 4.340 0.000 0.000 0.272 43 Q C -0.656 175.535 176.000 0.318 0.000 1.157 43 Q CA 0.992 56.836 55.803 0.069 0.000 0.935 43 Q CB -1.362 27.450 28.738 0.124 0.000 1.338 43 Q HN 0.713 nan 8.270 nan 0.000 0.494 44 R N -0.545 120.090 120.500 0.225 0.000 2.808 44 R HA 0.544 4.884 4.340 0.000 0.000 0.272 44 R C 0.100 176.654 176.300 0.423 0.000 0.995 44 R CA -1.324 54.981 56.100 0.342 0.000 0.917 44 R CB 0.841 31.238 30.300 0.163 0.000 1.217 44 R HN 0.130 nan 8.270 nan 0.000 0.471 45 M N 1.684 121.567 119.600 0.472 0.000 2.239 45 M HA 0.089 4.569 4.480 0.000 0.000 0.348 45 M C -0.575 175.920 176.300 0.326 0.000 1.239 45 M CA 1.132 56.707 55.300 0.458 0.000 1.114 45 M CB 0.331 33.166 32.600 0.392 0.000 1.641 45 M HN 0.393 nan 8.290 nan 0.000 0.453 46 E N 6.180 126.482 120.200 0.169 0.000 2.256 46 E HA 0.551 4.901 4.350 0.000 0.000 0.267 46 E C -2.559 173.996 176.600 -0.074 0.000 0.892 46 E CA -2.110 54.230 56.400 -0.100 0.000 0.775 46 E CB 1.413 31.033 29.700 -0.133 0.000 1.207 46 E HN 0.488 nan 8.360 nan 0.000 0.420 47 P HA 0.174 nan 4.420 nan 0.000 0.278 47 P C -0.383 176.826 177.300 -0.150 0.000 1.238 47 P CA -0.269 62.764 63.100 -0.112 0.000 0.794 47 P CB 1.133 32.689 31.700 -0.238 0.000 0.955 48 R N 0.488 120.889 120.500 -0.166 0.000 2.538 48 R HA 0.489 4.829 4.340 0.000 0.000 0.372 48 R C -0.161 175.999 176.300 -0.233 0.000 0.950 48 R CA -0.169 55.817 56.100 -0.190 0.000 1.168 48 R CB 1.204 31.385 30.300 -0.197 0.000 1.542 48 R HN 0.556 nan 8.270 nan 0.000 0.536 49 A N 1.473 124.088 122.820 -0.341 0.000 2.486 49 A HA 0.525 4.845 4.320 0.000 0.000 0.300 49 A C -2.198 175.083 177.584 -0.505 0.000 1.048 49 A CA -1.221 50.513 52.037 -0.505 0.000 0.696 49 A CB 1.857 20.288 19.000 -0.949 0.000 1.278 49 A HN -0.193 nan 8.150 nan 0.000 0.405 50 P HA -0.172 nan 4.420 nan 0.000 0.215 50 P C 1.401 178.662 177.300 -0.065 0.000 1.157 50 P CA 1.785 64.807 63.100 -0.130 0.000 0.874 50 P CB -0.249 31.443 31.700 -0.014 0.000 0.790 51 W N -0.286 121.030 121.300 0.025 0.000 2.538 51 W HA -0.003 4.657 4.660 0.000 0.000 0.254 51 W C 1.357 177.904 176.519 0.047 0.000 1.249 51 W CA -0.191 57.167 57.345 0.022 0.000 1.253 51 W CB -1.365 28.088 29.460 -0.012 0.000 1.130 51 W HN -0.093 nan 8.180 nan 0.000 0.618 52 I N 1.532 122.015 120.570 -0.145 0.000 3.427 52 I HA -0.017 4.153 4.170 0.000 0.000 0.288 52 I C 2.093 178.360 176.117 0.250 0.000 1.249 52 I CA 0.841 62.157 61.300 0.026 0.000 1.421 52 I CB -0.243 37.702 38.000 -0.092 0.000 1.086 52 I HN -0.155 nan 8.210 nan 0.000 0.448 53 E N -0.069 120.234 120.200 0.172 0.000 2.333 53 E HA -0.251 4.099 4.350 0.000 0.000 0.198 53 E C 1.854 178.598 176.600 0.241 0.000 1.007 53 E CA 0.743 57.271 56.400 0.214 0.000 0.845 53 E CB -0.106 29.625 29.700 0.052 0.000 0.766 53 E HN 0.616 nan 8.360 nan 0.000 0.507 54 Q N 0.787 120.703 119.800 0.194 0.000 2.181 54 Q HA -0.107 4.233 4.340 0.000 0.000 0.205 54 Q C 0.270 176.374 176.000 0.172 0.000 0.980 54 Q CA 0.652 56.553 55.803 0.162 0.000 0.862 54 Q CB 0.109 28.933 28.738 0.143 0.000 0.905 54 Q HN 0.190 nan 8.270 nan 0.000 0.429 55 E N 0.808 121.104 120.200 0.160 0.000 2.452 55 E HA 0.044 4.394 4.350 0.000 0.000 0.261 55 E C 0.241 177.008 176.600 0.278 0.000 0.987 55 E CA 0.370 56.806 56.400 0.060 0.000 0.926 55 E CB 0.370 29.760 29.700 -0.517 0.000 0.934 55 E HN 0.245 nan 8.360 nan 0.000 0.452 56 G N 2.966 111.908 108.800 0.236 0.000 2.621 56 G HA2 0.178 4.138 3.960 0.000 0.000 0.271 56 G HA3 0.178 4.138 3.960 0.000 0.000 0.271 56 G C -1.579 173.549 174.900 0.381 0.000 1.236 56 G CA -0.981 44.288 45.100 0.281 0.000 0.958 56 G HN 0.282 nan 8.290 nan 0.000 0.512 57 P HA -0.147 nan 4.420 nan 0.000 0.216 57 P C 1.868 179.325 177.300 0.261 0.000 1.153 57 P CA 1.693 64.983 63.100 0.316 0.000 0.858 57 P CB 0.136 31.955 31.700 0.199 0.000 0.789 58 E N -0.712 119.606 120.200 0.197 0.000 2.118 58 E HA -0.261 4.089 4.350 0.000 0.000 0.195 58 E C 2.101 178.771 176.600 0.118 0.000 0.992 58 E CA 1.475 57.961 56.400 0.143 0.000 0.804 58 E CB -1.663 28.119 29.700 0.136 0.000 0.741 58 E HN 0.358 nan 8.360 nan 0.000 0.458 59 Y N 0.742 121.041 120.300 -0.001 0.000 2.089 59 Y HA -0.211 4.339 4.550 0.000 0.000 0.282 59 Y C 2.137 177.870 175.900 -0.279 0.000 1.139 59 Y CA 2.055 60.046 58.100 -0.181 0.000 1.123 59 Y CB -0.716 37.562 38.460 -0.304 0.000 0.980 59 Y HN -0.036 nan 8.280 nan 0.000 0.493 60 W N 1.134 122.547 121.300 0.189 0.000 2.342 60 W HA -0.198 4.462 4.660 0.000 0.000 0.297 60 W C 2.198 178.702 176.519 -0.025 0.000 1.213 60 W CA 1.251 58.635 57.345 0.064 0.000 1.251 60 W CB -0.354 29.199 29.460 0.155 0.000 1.136 60 W HN 0.132 nan 8.180 nan 0.000 0.526 61 D N -0.626 119.871 120.400 0.162 0.000 2.117 61 D HA -0.100 4.540 4.640 0.000 0.000 0.198 61 D C 2.381 178.671 176.300 -0.017 0.000 0.982 61 D CA 1.761 55.812 54.000 0.086 0.000 0.828 61 D CB -0.957 39.894 40.800 0.084 0.000 0.967 61 D HN 0.256 nan 8.370 nan 0.000 0.464 62 G N 1.214 109.960 108.800 -0.090 0.000 2.404 62 G HA2 -0.222 3.738 3.960 0.000 0.000 0.215 62 G HA3 -0.222 3.738 3.960 0.000 0.000 0.215 62 G C 1.551 176.312 174.900 -0.231 0.000 1.174 62 G CA 0.427 45.435 45.100 -0.152 0.000 0.780 62 G HN 0.126 nan 8.290 nan 0.000 0.537 63 E N 0.452 120.430 120.200 -0.370 0.000 2.110 63 E HA -0.079 4.272 4.350 0.000 0.000 0.193 63 E C 2.722 179.201 176.600 -0.202 0.000 0.988 63 E CA 1.199 57.369 56.400 -0.384 0.000 0.804 63 E CB -0.683 28.662 29.700 -0.591 0.000 0.745 63 E HN 0.320 nan 8.360 nan 0.000 0.458 64 T N 1.027 115.530 114.554 -0.084 0.000 2.737 64 T HA -0.134 4.216 4.350 0.000 0.000 0.265 64 T C 1.944 176.575 174.700 -0.116 0.000 1.038 64 T CA 1.377 63.462 62.100 -0.025 0.000 1.144 64 T CB -0.050 68.877 68.868 0.098 0.000 0.866 64 T HN 0.170 nan 8.240 nan 0.000 0.434 65 R N 1.209 121.652 120.500 -0.094 0.000 2.073 65 R HA -0.085 4.255 4.340 0.000 0.000 0.234 65 R C 2.237 178.454 176.300 -0.138 0.000 1.134 65 R CA 1.544 57.585 56.100 -0.099 0.000 0.952 65 R CB -0.088 30.169 30.300 -0.071 0.000 0.850 65 R HN 0.294 nan 8.270 nan 0.000 0.433 66 K N -0.042 120.266 120.400 -0.154 0.000 2.057 66 K HA -0.099 4.221 4.320 0.000 0.000 0.207 66 K C 2.033 178.533 176.600 -0.166 0.000 1.049 66 K CA 1.363 57.570 56.287 -0.133 0.000 0.931 66 K CB -0.230 32.174 32.500 -0.160 0.000 0.714 66 K HN 0.085 nan 8.250 nan 0.000 0.440 67 V N 1.821 121.542 119.914 -0.322 0.000 2.515 67 V HA -0.215 3.906 4.120 0.000 0.000 0.250 67 V C 1.844 177.654 176.094 -0.473 0.000 1.058 67 V CA 1.670 63.717 62.300 -0.422 0.000 1.064 67 V CB -0.187 31.410 31.823 -0.376 0.000 0.675 67 V HN 0.251 nan 8.190 nan 0.000 0.461 68 K N -0.014 120.100 120.400 -0.476 0.000 2.057 68 K HA -0.074 4.247 4.320 0.000 0.000 0.206 68 K C 2.247 178.654 176.600 -0.321 0.000 1.050 68 K CA 1.372 57.400 56.287 -0.433 0.000 0.935 68 K CB -0.400 31.946 32.500 -0.258 0.000 0.715 68 K HN 0.535 nan 8.250 nan 0.000 0.439 69 A N 1.053 123.746 122.820 -0.212 0.000 1.933 69 A HA -0.200 4.120 4.320 0.000 0.000 0.218 69 A C 1.669 179.117 177.584 -0.226 0.000 1.175 69 A CA 1.575 53.508 52.037 -0.175 0.000 0.628 69 A CB -0.679 18.247 19.000 -0.124 0.000 0.814 69 A HN 0.274 nan 8.150 nan 0.000 0.444 70 H N 0.560 119.367 119.070 -0.439 0.000 2.321 70 H HA -0.098 4.458 4.556 0.000 0.000 0.300 70 H C 2.743 177.595 175.328 -0.793 0.000 1.087 70 H CA 1.941 57.651 56.048 -0.564 0.000 1.319 70 H CB -0.351 29.040 29.762 -0.619 0.000 1.379 70 H HN 0.661 nan 8.280 nan 0.000 0.501 71 S N 0.298 115.378 115.700 -1.033 0.000 2.383 71 S HA -0.205 4.265 4.470 0.000 0.000 0.229 71 S C 1.944 176.253 174.600 -0.485 0.000 1.030 71 S CA 1.063 58.475 58.200 -1.314 0.000 1.002 71 S CB -0.106 62.273 63.200 -1.369 0.000 0.829 71 S HN 0.311 nan 8.310 nan 0.000 0.467 72 Q N 1.087 120.690 119.800 -0.329 0.000 2.119 72 Q HA -0.018 4.322 4.340 0.000 0.000 0.201 72 Q C 2.402 178.345 176.000 -0.096 0.000 0.972 72 Q CA 1.796 57.502 55.803 -0.162 0.000 0.847 72 Q CB -1.389 27.268 28.738 -0.136 0.000 0.903 72 Q HN 0.664 nan 8.270 nan 0.000 0.433 73 T N 0.167 114.652 114.554 -0.115 0.000 2.746 73 T HA -0.129 4.221 4.350 0.000 0.000 0.267 73 T C 1.619 176.400 174.700 0.134 0.000 1.039 73 T CA 1.177 63.265 62.100 -0.019 0.000 1.142 73 T CB -0.257 68.569 68.868 -0.069 0.000 0.866 73 T HN 0.476 nan 8.240 nan 0.000 0.444 74 H N 0.237 119.290 119.070 -0.027 0.000 2.389 74 H HA 0.013 4.569 4.556 0.000 0.000 0.299 74 H C 2.754 178.120 175.328 0.063 0.000 1.081 74 H CA 1.009 57.108 56.048 0.086 0.000 1.345 74 H CB 0.110 29.962 29.762 0.150 0.000 1.393 74 H HN 0.164 nan 8.280 nan 0.000 0.520 75 R N 1.021 121.600 120.500 0.130 0.000 2.083 75 R HA -0.131 4.209 4.340 0.000 0.000 0.237 75 R C 2.193 178.519 176.300 0.043 0.000 1.137 75 R CA 1.569 57.715 56.100 0.077 0.000 0.951 75 R CB -0.343 29.974 30.300 0.028 0.000 0.851 75 R HN 0.080 nan 8.270 nan 0.000 0.434 76 V N 1.817 121.742 119.914 0.019 0.000 2.343 76 V HA -0.245 3.875 4.120 0.000 0.000 0.247 76 V C 1.800 177.867 176.094 -0.044 0.000 1.051 76 V CA 2.146 64.436 62.300 -0.017 0.000 1.036 76 V CB -0.553 31.256 31.823 -0.024 0.000 0.654 76 V HN 0.396 nan 8.190 nan 0.000 0.451 77 D N 0.101 120.495 120.400 -0.011 0.000 2.104 77 D HA -0.168 4.472 4.640 0.000 0.000 0.194 77 D C 2.131 178.356 176.300 -0.125 0.000 0.994 77 D CA 1.273 55.228 54.000 -0.075 0.000 0.830 77 D CB -0.368 40.457 40.800 0.043 0.000 0.959 77 D HN 0.335 nan 8.370 nan 0.000 0.452 78 L N 0.456 121.670 121.223 -0.014 0.000 2.081 78 L HA -0.149 4.191 4.340 0.000 0.000 0.212 78 L C 2.504 179.344 176.870 -0.051 0.000 1.080 78 L CA 1.561 56.416 54.840 0.024 0.000 0.754 78 L CB -0.554 41.574 42.059 0.114 0.000 0.893 78 L HN 0.110 nan 8.230 nan 0.000 0.433 79 G N -1.412 107.346 108.800 -0.070 0.000 2.394 79 G HA2 -0.194 3.767 3.960 0.000 0.000 0.214 79 G HA3 -0.194 3.767 3.960 0.000 0.000 0.214 79 G C 1.551 176.334 174.900 -0.195 0.000 1.176 79 G CA 1.033 46.078 45.100 -0.092 0.000 0.786 79 G HN 0.280 nan 8.290 nan 0.000 0.533 80 T N 1.699 116.081 114.554 -0.287 0.000 2.720 80 T HA -0.077 4.274 4.350 0.000 0.000 0.268 80 T C 2.413 176.640 174.700 -0.788 0.000 1.037 80 T CA 1.022 62.810 62.100 -0.521 0.000 1.144 80 T CB -0.238 68.286 68.868 -0.572 0.000 0.864 80 T HN 0.136 nan 8.240 nan 0.000 0.444 81 L N 0.364 121.193 121.223 -0.656 0.000 2.141 81 L HA -0.023 4.317 4.340 0.000 0.000 0.209 81 L C 2.927 179.604 176.870 -0.320 0.000 1.094 81 L CA 1.053 55.504 54.840 -0.648 0.000 0.763 81 L CB -0.523 40.951 42.059 -0.975 0.000 0.908 81 L HN 0.149 nan 8.230 nan 0.000 0.437 82 R N 0.501 120.864 120.500 -0.229 0.000 2.091 82 R HA -0.157 4.183 4.340 0.000 0.000 0.238 82 R C 2.200 178.473 176.300 -0.045 0.000 1.136 82 R CA 1.693 57.735 56.100 -0.097 0.000 0.959 82 R CB -0.465 29.797 30.300 -0.063 0.000 0.856 82 R HN 0.408 nan 8.270 nan 0.000 0.437 83 G N -0.120 108.620 108.800 -0.100 0.000 2.414 83 G HA2 -0.258 3.702 3.960 0.000 0.000 0.215 83 G HA3 -0.258 3.702 3.960 0.000 0.000 0.215 83 G C 1.116 176.044 174.900 0.046 0.000 1.188 83 G CA 0.506 45.584 45.100 -0.036 0.000 0.783 83 G HN 0.276 nan 8.290 nan 0.000 0.537 84 Y N 0.173 120.366 120.300 -0.178 0.000 2.151 84 Y HA -0.124 4.426 4.550 0.000 0.000 0.284 84 Y C 2.339 178.031 175.900 -0.347 0.000 1.166 84 Y CA 0.444 58.361 58.100 -0.305 0.000 1.163 84 Y CB -0.992 37.186 38.460 -0.470 0.000 0.974 84 Y HN 0.320 nan 8.280 nan 0.000 0.511 85 Y N -0.249 120.104 120.300 0.089 0.000 2.466 85 Y HA 0.094 4.644 4.550 0.000 0.000 0.272 85 Y C 0.952 176.878 175.900 0.044 0.000 1.169 85 Y CA -0.007 58.133 58.100 0.066 0.000 1.285 85 Y CB -0.567 37.944 38.460 0.086 0.000 1.078 85 Y HN 0.125 nan 8.280 nan 0.000 0.523 86 N N 1.489 120.263 118.700 0.124 0.000 2.714 86 N HA -0.238 4.502 4.740 0.000 0.000 0.253 86 N C -0.894 174.672 175.510 0.093 0.000 1.024 86 N CA 0.513 53.613 53.050 0.084 0.000 0.726 86 N CB -0.852 37.677 38.487 0.069 0.000 0.908 86 N HN 0.494 nan 8.380 nan 0.000 0.542 87 Q N -0.281 119.569 119.800 0.084 0.000 2.248 87 Q HA 0.486 4.826 4.340 0.000 0.000 0.263 87 Q C 0.113 176.158 176.000 0.075 0.000 1.007 87 Q CA -0.733 55.117 55.803 0.079 0.000 0.877 87 Q CB 1.508 30.258 28.738 0.019 0.000 1.315 87 Q HN 0.371 nan 8.270 nan 0.000 0.454 88 S N 0.265 116.027 115.700 0.103 0.000 2.576 88 S HA -0.037 4.433 4.470 0.000 0.000 0.272 88 S C 0.503 175.166 174.600 0.105 0.000 1.352 88 S CA 0.027 58.282 58.200 0.092 0.000 1.021 88 S CB 0.458 63.712 63.200 0.091 0.000 0.887 88 S HN 0.615 nan 8.310 nan 0.000 0.542 89 E N 1.859 122.106 120.200 0.078 0.000 2.478 89 E HA 0.108 4.458 4.350 0.000 0.000 0.194 89 E C 1.616 178.266 176.600 0.083 0.000 1.045 89 E CA 0.494 56.941 56.400 0.079 0.000 0.868 89 E CB -0.020 29.710 29.700 0.051 0.000 0.885 89 E HN 0.679 nan 8.360 nan 0.000 0.505 90 A N 1.589 124.455 122.820 0.077 0.000 2.081 90 A HA 0.162 4.482 4.320 0.000 0.000 0.214 90 A C 1.392 179.006 177.584 0.050 0.000 1.158 90 A CA 0.594 52.664 52.037 0.056 0.000 0.724 90 A CB -0.000 19.024 19.000 0.041 0.000 0.826 90 A HN 0.190 nan 8.150 nan 0.000 0.463 91 G N -0.436 108.412 108.800 0.080 0.000 2.425 91 G HA2 0.422 4.382 3.960 0.000 0.000 0.302 91 G HA3 0.422 4.382 3.960 0.000 0.000 0.302 91 G C -0.106 174.759 174.900 -0.057 0.000 1.159 91 G CA 0.254 45.350 45.100 -0.006 0.000 0.865 91 G HN 0.231 nan 8.290 nan 0.000 0.515 92 S N 0.516 116.101 115.700 -0.191 0.000 2.545 92 S HA 0.437 4.907 4.470 0.000 0.000 0.275 92 S C -0.243 174.095 174.600 -0.436 0.000 1.299 92 S CA -0.648 57.453 58.200 -0.166 0.000 1.048 92 S CB 0.160 63.297 63.200 -0.105 0.000 0.938 92 S HN 0.585 nan 8.310 nan 0.000 0.496 93 H N 1.772 120.838 119.070 -0.007 0.000 2.855 93 H HA 0.504 5.060 4.556 0.000 0.000 0.363 93 H C -0.671 174.628 175.328 -0.049 0.000 1.185 93 H CA -0.631 55.372 56.048 -0.075 0.000 1.174 93 H CB 1.955 31.710 29.762 -0.012 0.000 1.857 93 H HN 0.545 nan 8.280 nan 0.000 0.565 94 T N 1.884 116.422 114.554 -0.027 0.000 2.881 94 T HA 0.369 4.719 4.350 0.000 0.000 0.290 94 T C -0.244 174.483 174.700 0.045 0.000 1.000 94 T CA -0.798 61.305 62.100 0.005 0.000 0.978 94 T CB 1.361 70.200 68.868 -0.047 0.000 0.997 94 T HN 0.449 nan 8.240 nan 0.000 0.443 95 V N 1.626 121.586 119.914 0.076 0.000 2.495 95 V HA 0.759 4.879 4.120 0.000 0.000 0.298 95 V C -0.810 175.186 176.094 -0.163 0.000 1.031 95 V CA -0.869 61.414 62.300 -0.029 0.000 0.871 95 V CB 1.620 33.386 31.823 -0.095 0.000 0.988 95 V HN 0.859 nan 8.190 nan 0.000 0.432 96 Q N 2.871 122.516 119.800 -0.258 0.000 2.394 96 Q HA 0.711 5.052 4.340 0.000 0.000 0.273 96 Q C -0.918 174.921 176.000 -0.268 0.000 1.089 96 Q CA -0.775 54.964 55.803 -0.107 0.000 0.812 96 Q CB 3.309 32.060 28.738 0.021 0.000 1.353 96 Q HN 0.858 nan 8.270 nan 0.000 0.438 97 R N 2.087 122.642 120.500 0.091 0.000 2.651 97 R HA 0.612 4.952 4.340 0.000 0.000 0.278 97 R C -1.836 174.671 176.300 0.346 0.000 1.010 97 R CA -0.583 55.629 56.100 0.187 0.000 0.896 97 R CB 1.774 32.314 30.300 0.400 0.000 1.211 97 R HN 0.617 nan 8.270 nan 0.000 0.456 98 M N 4.845 124.591 119.600 0.244 0.000 2.324 98 M HA 0.350 4.831 4.480 0.000 0.000 0.288 98 M C -2.146 174.318 176.300 0.273 0.000 1.097 98 M CA -0.571 54.791 55.300 0.103 0.000 0.928 98 M CB 1.904 34.527 32.600 0.038 0.000 1.648 98 M HN 0.732 nan 8.290 nan 0.000 0.460 99 Y N 1.599 122.057 120.300 0.263 0.000 2.638 99 Y HA 0.934 5.484 4.550 0.000 0.000 0.335 99 Y C -0.586 175.505 175.900 0.318 0.000 1.155 99 Y CA -0.449 57.880 58.100 0.382 0.000 1.046 99 Y CB 1.004 39.766 38.460 0.503 0.000 1.303 99 Y HN 0.980 nan 8.280 nan 0.000 0.460 100 G N -0.657 108.383 108.800 0.400 0.000 2.343 100 G HA2 0.488 4.448 3.960 0.000 0.000 0.289 100 G HA3 0.488 4.448 3.960 0.000 0.000 0.289 100 G C -1.574 173.008 174.900 -0.531 0.000 1.295 100 G CA -0.405 44.755 45.100 0.100 0.000 0.869 100 G HN 1.753 nan 8.290 nan 0.000 0.522 101 c N -1.026 117.404 118.600 -0.283 0.000 3.090 101 c HA 0.926 5.496 4.570 0.000 0.000 0.305 101 c C -1.290 172.791 174.090 -0.015 0.000 1.292 101 c CA -1.172 55.036 56.329 -0.201 0.000 1.482 101 c CB 1.714 44.248 42.510 0.040 0.000 1.897 101 c HN 0.783 nan 8.230 nan 0.000 0.469 102 D N 0.697 121.095 120.400 -0.004 0.000 2.340 102 D HA 0.686 5.326 4.640 0.000 0.000 0.240 102 D C -0.494 175.773 176.300 -0.055 0.000 1.001 102 D CA -0.127 53.897 54.000 0.040 0.000 0.888 102 D CB 2.157 42.992 40.800 0.058 0.000 1.310 102 D HN 0.884 nan 8.370 nan 0.000 0.474 103 V N -1.299 118.623 119.914 0.014 0.000 2.604 103 V HA 0.908 5.028 4.120 0.000 0.000 0.305 103 V C 0.682 176.801 176.094 0.042 0.000 1.043 103 V CA -0.868 61.446 62.300 0.024 0.000 0.888 103 V CB 1.359 33.231 31.823 0.080 0.000 0.995 103 V HN 0.510 nan 8.190 nan 0.000 0.429 104 G N 1.985 110.806 108.800 0.035 0.000 2.535 104 G HA2 0.378 4.338 3.960 0.000 0.000 0.282 104 G HA3 0.378 4.338 3.960 0.000 0.000 0.282 104 G C 1.083 176.066 174.900 0.139 0.000 1.350 104 G CA 0.099 45.227 45.100 0.045 0.000 1.039 104 G HN 1.420 nan 8.290 nan 0.000 0.509 105 S N -0.567 115.195 115.700 0.102 0.000 2.440 105 S HA -0.171 4.299 4.470 0.000 0.000 0.238 105 S C 1.428 176.130 174.600 0.170 0.000 1.010 105 S CA 1.772 60.059 58.200 0.146 0.000 0.972 105 S CB -0.270 62.963 63.200 0.055 0.000 0.774 105 S HN 0.653 nan 8.310 nan 0.000 0.501 106 D N -1.205 119.264 120.400 0.116 0.000 2.349 106 D HA -0.049 4.591 4.640 0.000 0.000 0.224 106 D C 0.020 176.435 176.300 0.191 0.000 1.029 106 D CA -0.183 53.839 54.000 0.037 0.000 0.879 106 D CB -0.830 39.981 40.800 0.018 0.000 0.906 106 D HN 0.462 nan 8.370 nan 0.000 0.528 107 W N 0.236 121.552 121.300 0.027 0.000 2.869 107 W HA -0.248 4.412 4.660 0.000 0.000 0.285 107 W C -0.107 176.430 176.519 0.029 0.000 1.098 107 W CA -0.379 56.986 57.345 0.033 0.000 0.571 107 W CB -2.426 27.045 29.460 0.018 0.000 2.131 107 W HN 0.109 nan 8.180 nan 0.000 1.367 108 R N -0.181 120.454 120.500 0.226 0.000 2.674 108 R HA 0.535 4.875 4.340 0.000 0.000 0.266 108 R C 0.258 176.643 176.300 0.141 0.000 1.016 108 R CA -1.177 55.025 56.100 0.170 0.000 1.062 108 R CB 0.557 30.940 30.300 0.137 0.000 1.142 108 R HN -0.182 nan 8.270 nan 0.000 0.517 109 F N 1.974 121.953 119.950 0.049 0.000 2.623 109 F HA -0.121 4.406 4.527 0.000 0.000 0.386 109 F C 0.497 176.325 175.800 0.045 0.000 1.068 109 F CA 0.366 58.386 58.000 0.034 0.000 1.265 109 F CB 0.432 39.438 39.000 0.011 0.000 1.026 109 F HN 0.416 nan 8.300 nan 0.000 0.568 110 L N 5.955 126.593 121.223 -0.976 0.000 2.588 110 L HA 0.411 4.752 4.340 0.000 0.000 0.194 110 L C 0.033 176.292 176.870 -1.017 0.000 1.070 110 L CA 0.870 55.299 54.840 -0.686 0.000 0.852 110 L CB -0.198 41.684 42.059 -0.295 0.000 1.199 110 L HN 0.785 nan 8.230 nan 0.000 0.486 111 R N -1.438 118.411 120.500 -1.084 0.000 2.712 111 R HA 0.664 5.004 4.340 0.000 0.000 0.272 111 R C -1.081 175.167 176.300 -0.088 0.000 1.032 111 R CA -0.492 55.318 56.100 -0.483 0.000 0.874 111 R CB 0.657 30.927 30.300 -0.049 0.000 1.256 111 R HN 0.073 nan 8.270 nan 0.000 0.468 112 G N 0.549 109.505 108.800 0.260 0.000 2.574 112 G HA2 0.723 4.683 3.960 0.000 0.000 0.299 112 G HA3 0.723 4.683 3.960 0.000 0.000 0.299 112 G C -1.788 173.214 174.900 0.171 0.000 1.298 112 G CA -0.942 44.228 45.100 0.116 0.000 0.952 112 G HN 0.587 nan 8.290 nan 0.000 0.477 113 Y N -1.605 118.863 120.300 0.280 0.000 2.597 113 Y HA 0.800 5.350 4.550 0.000 0.000 0.340 113 Y C -0.833 175.311 175.900 0.406 0.000 1.097 113 Y CA -1.567 56.699 58.100 0.277 0.000 1.037 113 Y CB 2.133 40.721 38.460 0.213 0.000 1.305 113 Y HN 0.804 nan 8.280 nan 0.000 0.463 114 H N 0.696 120.044 119.070 0.463 0.000 3.289 114 H HA 0.382 4.938 4.556 0.000 0.000 0.330 114 H C -1.850 173.795 175.328 0.528 0.000 1.187 114 H CA -0.449 55.896 56.048 0.494 0.000 1.601 114 H CB 0.972 30.953 29.762 0.366 0.000 1.997 114 H HN 0.782 nan 8.280 nan 0.000 0.489 115 Q N 3.232 123.177 119.800 0.241 0.000 2.458 115 Q HA 0.429 4.769 4.340 0.000 0.000 0.282 115 Q C -1.489 174.715 176.000 0.341 0.000 1.106 115 Q CA -1.318 54.690 55.803 0.342 0.000 0.814 115 Q CB 2.999 31.914 28.738 0.295 0.000 1.425 115 Q HN 0.482 nan 8.270 nan 0.000 0.437 116 Y N -0.380 120.103 120.300 0.306 0.000 2.504 116 Y HA 0.671 5.221 4.550 0.000 0.000 0.344 116 Y C -1.637 174.456 175.900 0.321 0.000 1.023 116 Y CA -0.540 57.751 58.100 0.318 0.000 1.020 116 Y CB 2.356 41.067 38.460 0.418 0.000 1.282 116 Y HN 0.898 nan 8.280 nan 0.000 0.454 117 A N 3.846 126.820 122.820 0.256 0.000 2.454 117 A HA 0.703 5.023 4.320 0.000 0.000 0.302 117 A C -2.577 175.181 177.584 0.290 0.000 1.079 117 A CA -0.601 51.620 52.037 0.308 0.000 0.731 117 A CB 1.290 20.391 19.000 0.168 0.000 1.299 117 A HN 0.660 nan 8.150 nan 0.000 0.413 118 Y N 1.012 121.406 120.300 0.156 0.000 2.361 118 Y HA 0.439 4.989 4.550 0.000 0.000 0.337 118 Y C -0.292 175.621 175.900 0.021 0.000 0.965 118 Y CA -0.946 57.181 58.100 0.046 0.000 1.091 118 Y CB 1.294 39.744 38.460 -0.016 0.000 1.182 118 Y HN 0.882 nan 8.280 nan 0.000 0.450 119 D N 4.508 124.624 120.400 -0.474 0.000 2.701 119 D HA -0.187 4.453 4.640 0.000 0.000 0.235 119 D C 1.159 177.371 176.300 -0.147 0.000 1.155 119 D CA 2.025 55.800 54.000 -0.375 0.000 0.649 119 D CB -1.115 39.379 40.800 -0.509 0.000 1.050 119 D HN 1.278 nan 8.370 nan 0.000 0.425 120 G N -0.729 108.034 108.800 -0.062 0.000 2.148 120 G HA2 -0.352 3.608 3.960 0.000 0.000 0.254 120 G HA3 -0.352 3.608 3.960 0.000 0.000 0.254 120 G C 0.213 175.132 174.900 0.031 0.000 0.981 120 G CA 0.783 45.877 45.100 -0.010 0.000 0.670 120 G HN 0.498 nan 8.290 nan 0.000 0.528 121 K N 0.486 120.928 120.400 0.070 0.000 2.371 121 K HA 0.375 4.695 4.320 0.000 0.000 0.251 121 K C -0.822 175.893 176.600 0.193 0.000 0.934 121 K CA -1.167 55.185 56.287 0.109 0.000 0.798 121 K CB 1.526 34.083 32.500 0.093 0.000 1.204 121 K HN 0.042 nan 8.250 nan 0.000 0.427 122 D N 1.487 121.995 120.400 0.180 0.000 2.629 122 D HA -0.146 4.494 4.640 0.000 0.000 0.228 122 D C 0.094 176.578 176.300 0.307 0.000 1.127 122 D CA 0.930 55.066 54.000 0.227 0.000 0.855 122 D CB 0.389 41.289 40.800 0.167 0.000 1.180 122 D HN 0.513 nan 8.370 nan 0.000 0.484 123 Y N 2.203 122.647 120.300 0.239 0.000 2.972 123 Y HA 0.395 4.945 4.550 0.000 0.000 0.229 123 Y C 0.034 176.031 175.900 0.161 0.000 0.980 123 Y CA -0.029 58.210 58.100 0.233 0.000 1.475 123 Y CB 0.634 39.295 38.460 0.336 0.000 1.459 123 Y HN 0.423 nan 8.280 nan 0.000 0.460 124 I N 0.948 121.662 120.570 0.240 0.000 2.752 124 I HA 0.672 4.842 4.170 0.000 0.000 0.295 124 I C -1.817 174.572 176.117 0.453 0.000 1.219 124 I CA -0.984 60.408 61.300 0.154 0.000 1.030 124 I CB 2.038 39.955 38.000 -0.140 0.000 1.259 124 I HN 0.244 nan 8.210 nan 0.000 0.423 125 A N 6.208 129.327 122.820 0.499 0.000 2.515 125 A HA 0.665 4.986 4.320 0.000 0.000 0.298 125 A C -1.782 176.135 177.584 0.555 0.000 1.059 125 A CA -0.535 51.828 52.037 0.543 0.000 0.698 125 A CB 1.718 20.924 19.000 0.342 0.000 1.289 125 A HN 0.624 nan 8.150 nan 0.000 0.404 126 L N 1.896 123.365 121.223 0.410 0.000 2.367 126 L HA 0.322 4.662 4.340 0.000 0.000 0.275 126 L C 0.475 177.349 176.870 0.007 0.000 1.129 126 L CA 0.292 55.056 54.840 -0.127 0.000 0.839 126 L CB 0.261 42.206 42.059 -0.190 0.000 1.133 126 L HN 0.676 nan 8.230 nan 0.000 0.453 127 K N 3.397 123.751 120.400 -0.076 0.000 2.180 127 K HA 0.010 4.330 4.320 0.000 0.000 0.251 127 K C 0.800 177.416 176.600 0.027 0.000 1.014 127 K CA -0.207 56.087 56.287 0.012 0.000 0.913 127 K CB 0.649 33.148 32.500 -0.002 0.000 1.008 127 K HN 0.694 nan 8.250 nan 0.000 0.490 128 E N 1.225 121.465 120.200 0.067 0.000 2.130 128 E HA -0.247 4.104 4.350 0.000 0.000 0.196 128 E C 0.944 177.594 176.600 0.084 0.000 0.998 128 E CA 2.035 58.492 56.400 0.095 0.000 0.806 128 E CB 0.040 29.791 29.700 0.086 0.000 0.738 128 E HN 0.585 nan 8.360 nan 0.000 0.459 129 D N -0.109 120.316 120.400 0.042 0.000 2.378 129 D HA -0.154 4.486 4.640 0.000 0.000 0.227 129 D C 0.832 177.130 176.300 -0.004 0.000 1.012 129 D CA 0.370 54.388 54.000 0.030 0.000 0.905 129 D CB -0.363 40.446 40.800 0.014 0.000 0.895 129 D HN 0.354 nan 8.370 nan 0.000 0.532 130 L N -1.589 119.613 121.223 -0.035 0.000 3.976 130 L HA -0.321 4.019 4.340 0.000 0.000 0.418 130 L C 0.983 177.755 176.870 -0.164 0.000 1.177 130 L CA 0.629 55.407 54.840 -0.104 0.000 0.968 130 L CB -1.644 40.387 42.059 -0.047 0.000 1.933 130 L HN 0.260 nan 8.230 nan 0.000 0.976 131 R N -1.136 119.266 120.500 -0.165 0.000 2.507 131 R HA 0.182 4.522 4.340 0.000 0.000 0.230 131 R C 0.777 176.976 176.300 -0.168 0.000 0.897 131 R CA 0.755 56.776 56.100 -0.130 0.000 1.006 131 R CB 0.951 31.225 30.300 -0.045 0.000 1.341 131 R HN 0.459 nan 8.270 nan 0.000 0.604 132 S N -0.819 114.751 115.700 -0.216 0.000 2.677 132 S HA 0.579 5.049 4.470 0.000 0.000 0.304 132 S C -1.176 173.250 174.600 -0.290 0.000 1.108 132 S CA -0.879 57.233 58.200 -0.146 0.000 0.944 132 S CB 1.419 64.619 63.200 0.001 0.000 1.127 132 S HN 0.173 nan 8.310 nan 0.000 0.511 133 W N 0.174 121.532 121.300 0.097 0.000 2.689 133 W HA 0.566 5.226 4.660 0.000 0.000 0.340 133 W C -0.467 176.085 176.519 0.056 0.000 1.060 133 W CA -0.579 56.830 57.345 0.106 0.000 1.218 133 W CB 2.057 31.582 29.460 0.109 0.000 1.410 133 W HN 0.544 nan 8.180 nan 0.000 0.528 134 T N 2.717 117.466 114.554 0.326 0.000 2.770 134 T HA 0.610 4.960 4.350 0.000 0.000 0.297 134 T C -0.336 174.439 174.700 0.125 0.000 0.997 134 T CA -0.410 61.797 62.100 0.179 0.000 0.949 134 T CB 0.563 69.522 68.868 0.152 0.000 0.941 134 T HN 0.467 nan 8.240 nan 0.000 0.457 135 A N 2.247 125.074 122.820 0.011 0.000 2.271 135 A HA 0.754 5.074 4.320 0.000 0.000 0.317 135 A C 1.261 178.781 177.584 -0.108 0.000 1.245 135 A CA -0.665 51.289 52.037 -0.138 0.000 0.857 135 A CB 0.653 19.504 19.000 -0.248 0.000 1.175 135 A HN 0.913 nan 8.150 nan 0.000 0.512 136 A N 2.242 124.994 122.820 -0.114 0.000 2.014 136 A HA 0.293 4.613 4.320 0.000 0.000 0.218 136 A C 0.754 178.319 177.584 -0.030 0.000 1.163 136 A CA 1.829 53.847 52.037 -0.031 0.000 0.652 136 A CB -0.328 18.694 19.000 0.036 0.000 0.808 136 A HN 0.947 nan 8.150 nan 0.000 0.449 137 D N -4.470 115.877 120.400 -0.089 0.000 2.825 137 D HA 0.299 4.939 4.640 0.000 0.000 0.327 137 D C 0.400 176.607 176.300 -0.154 0.000 1.277 137 D CA -0.634 53.331 54.000 -0.058 0.000 0.950 137 D CB -0.230 40.606 40.800 0.059 0.000 1.438 137 D HN -0.173 nan 8.370 nan 0.000 0.526 138 M N -0.015 119.502 119.600 -0.139 0.000 2.394 138 M HA 0.171 4.651 4.480 0.000 0.000 0.264 138 M C 1.876 177.974 176.300 -0.336 0.000 1.073 138 M CA 1.335 56.509 55.300 -0.210 0.000 1.111 138 M CB -1.512 30.995 32.600 -0.155 0.000 1.401 138 M HN 0.644 nan 8.290 nan 0.000 0.448 139 A N 0.586 123.192 122.820 -0.356 0.000 1.855 139 A HA 0.068 4.388 4.320 0.000 0.000 0.215 139 A C 2.451 179.779 177.584 -0.427 0.000 1.191 139 A CA 1.972 53.723 52.037 -0.477 0.000 0.613 139 A CB -0.985 17.701 19.000 -0.523 0.000 0.829 139 A HN 0.440 nan 8.150 nan 0.000 0.442 140 A N -1.326 121.151 122.820 -0.572 0.000 2.024 140 A HA -0.191 4.129 4.320 0.000 0.000 0.220 140 A C 2.103 179.292 177.584 -0.657 0.000 1.164 140 A CA 1.642 53.079 52.037 -1.000 0.000 0.643 140 A CB -0.467 17.852 19.000 -1.135 0.000 0.806 140 A HN 0.525 nan 8.150 nan 0.000 0.451 141 Q N -0.416 119.075 119.800 -0.516 0.000 2.124 141 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 141 Q C 2.449 178.034 176.000 -0.692 0.000 0.977 141 Q CA 2.198 57.669 55.803 -0.554 0.000 0.850 141 Q CB -0.735 27.761 28.738 -0.404 0.000 0.901 141 Q HN 0.906 nan 8.270 nan 0.000 0.429 142 T N -2.293 111.941 114.554 -0.533 0.000 2.777 142 T HA -0.095 4.255 4.350 0.000 0.000 0.266 142 T C 1.969 176.411 174.700 -0.429 0.000 1.040 142 T CA 1.734 63.581 62.100 -0.422 0.000 1.141 142 T CB -0.517 68.025 68.868 -0.542 0.000 0.868 142 T HN 0.091 nan 8.240 nan 0.000 0.444 143 T N 1.703 115.947 114.554 -0.516 0.000 2.708 143 T HA -0.057 4.293 4.350 0.000 0.000 0.266 143 T C 1.884 176.059 174.700 -0.875 0.000 1.037 143 T CA 1.665 63.345 62.100 -0.700 0.000 1.146 143 T CB -0.349 68.045 68.868 -0.790 0.000 0.865 143 T HN 0.567 nan 8.240 nan 0.000 0.435 144 K N 0.267 120.209 120.400 -0.763 0.000 2.063 144 K HA -0.203 4.117 4.320 0.000 0.000 0.208 144 K C 2.070 178.455 176.600 -0.358 0.000 1.048 144 K CA 1.724 57.640 56.287 -0.618 0.000 0.928 144 K CB -0.238 31.982 32.500 -0.466 0.000 0.713 144 K HN 0.578 nan 8.250 nan 0.000 0.442 145 H N -0.340 118.590 119.070 -0.235 0.000 2.353 145 H HA -0.102 4.454 4.556 0.000 0.000 0.300 145 H C 2.171 177.425 175.328 -0.123 0.000 1.090 145 H CA 1.648 57.609 56.048 -0.143 0.000 1.327 145 H CB 0.122 29.801 29.762 -0.138 0.000 1.383 145 H HN 0.203 nan 8.280 nan 0.000 0.508 146 K N 0.192 120.558 120.400 -0.057 0.000 2.057 146 K HA -0.163 4.157 4.320 0.000 0.000 0.206 146 K C 1.461 178.121 176.600 0.101 0.000 1.050 146 K CA 1.320 57.599 56.287 -0.013 0.000 0.935 146 K CB 0.021 32.489 32.500 -0.053 0.000 0.715 146 K HN 0.264 nan 8.250 nan 0.000 0.439 147 W N 1.818 122.973 121.300 -0.241 0.000 2.467 147 W HA -0.014 4.646 4.660 0.000 0.000 0.275 147 W C 1.691 178.139 176.519 -0.119 0.000 1.239 147 W CA 0.573 57.757 57.345 -0.268 0.000 1.266 147 W CB -0.476 28.603 29.460 -0.636 0.000 1.112 147 W HN 0.268 nan 8.180 nan 0.000 0.576 148 E N -0.096 120.174 120.200 0.116 0.000 2.072 148 E HA -0.109 4.241 4.350 0.000 0.000 0.191 148 E C 2.344 178.854 176.600 -0.149 0.000 0.985 148 E CA 1.370 57.830 56.400 0.101 0.000 0.801 148 E CB -0.373 29.406 29.700 0.130 0.000 0.750 148 E HN 0.099 nan 8.360 nan 0.000 0.452 149 A N 1.190 123.935 122.820 -0.124 0.000 1.969 149 A HA -0.009 4.311 4.320 0.000 0.000 0.218 149 A C 2.219 179.636 177.584 -0.279 0.000 1.169 149 A CA 1.458 53.368 52.037 -0.211 0.000 0.635 149 A CB -0.275 18.680 19.000 -0.075 0.000 0.810 149 A HN 0.256 nan 8.150 nan 0.000 0.445 150 A N -1.997 120.747 122.820 -0.126 0.000 2.251 150 A HA 0.236 4.556 4.320 0.000 0.000 0.209 150 A C 0.579 178.186 177.584 0.038 0.000 1.187 150 A CA 0.334 52.354 52.037 -0.029 0.000 0.823 150 A CB -0.546 18.463 19.000 0.015 0.000 0.846 150 A HN 0.592 nan 8.150 nan 0.000 0.486 151 H N -1.529 117.593 119.070 0.086 0.000 2.692 151 H HA -0.137 4.419 4.556 0.000 0.000 0.316 151 H C 1.180 176.548 175.328 0.067 0.000 1.176 151 H CA 0.624 56.727 56.048 0.091 0.000 1.142 151 H CB -2.042 27.747 29.762 0.046 0.000 1.475 151 H HN 0.291 nan 8.280 nan 0.000 0.423 152 V N -0.135 119.865 119.914 0.144 0.000 2.407 152 V HA -0.266 3.854 4.120 0.000 0.000 0.248 152 V C 2.631 178.810 176.094 0.142 0.000 1.055 152 V CA 2.026 64.339 62.300 0.021 0.000 1.049 152 V CB -0.557 31.104 31.823 -0.270 0.000 0.662 152 V HN 0.720 nan 8.190 nan 0.000 0.455 153 A N -0.118 122.903 122.820 0.335 0.000 1.908 153 A HA -0.298 4.022 4.320 0.000 0.000 0.218 153 A C 2.292 179.878 177.584 0.004 0.000 1.181 153 A CA 2.094 54.186 52.037 0.091 0.000 0.627 153 A CB -0.513 18.462 19.000 -0.041 0.000 0.818 153 A HN 0.652 nan 8.150 nan 0.000 0.445 154 E N -0.274 119.960 120.200 0.056 0.000 2.077 154 E HA -0.270 4.080 4.350 0.000 0.000 0.193 154 E C 2.125 178.714 176.600 -0.020 0.000 0.989 154 E CA 1.486 57.893 56.400 0.012 0.000 0.800 154 E CB -0.199 29.518 29.700 0.029 0.000 0.746 154 E HN 0.774 nan 8.360 nan 0.000 0.452 155 Q N 0.116 119.905 119.800 -0.019 0.000 2.119 155 Q HA -0.122 4.218 4.340 0.000 0.000 0.201 155 Q C 2.434 178.397 176.000 -0.062 0.000 0.972 155 Q CA 1.166 56.938 55.803 -0.051 0.000 0.847 155 Q CB -0.008 28.681 28.738 -0.081 0.000 0.903 155 Q HN 0.369 nan 8.270 nan 0.000 0.433 156 L N 0.142 121.311 121.223 -0.090 0.000 2.056 156 L HA -0.158 4.182 4.340 0.000 0.000 0.207 156 L C 2.661 179.520 176.870 -0.019 0.000 1.078 156 L CA 0.981 55.767 54.840 -0.091 0.000 0.749 156 L CB -0.279 41.676 42.059 -0.173 0.000 0.901 156 L HN 0.166 nan 8.230 nan 0.000 0.433 157 R N 0.180 120.643 120.500 -0.061 0.000 2.091 157 R HA -0.219 4.121 4.340 0.000 0.000 0.238 157 R C 2.268 178.505 176.300 -0.105 0.000 1.136 157 R CA 1.562 57.607 56.100 -0.092 0.000 0.959 157 R CB -0.249 29.990 30.300 -0.102 0.000 0.856 157 R HN 0.364 nan 8.270 nan 0.000 0.437 158 A N -0.032 122.752 122.820 -0.060 0.000 1.902 158 A HA -0.230 4.090 4.320 0.000 0.000 0.217 158 A C 2.025 179.599 177.584 -0.017 0.000 1.181 158 A CA 1.469 53.477 52.037 -0.050 0.000 0.623 158 A CB -0.898 18.089 19.000 -0.021 0.000 0.818 158 A HN 0.648 nan 8.150 nan 0.000 0.443 159 Y N 0.656 120.906 120.300 -0.083 0.000 2.163 159 Y HA -0.124 4.426 4.550 0.000 0.000 0.288 159 Y C 1.917 177.808 175.900 -0.015 0.000 1.136 159 Y CA 1.853 59.926 58.100 -0.045 0.000 1.147 159 Y CB -0.388 38.024 38.460 -0.080 0.000 0.987 159 Y HN 0.194 nan 8.280 nan 0.000 0.509 160 L N 0.118 121.252 121.223 -0.149 0.000 2.083 160 L HA -0.194 4.146 4.340 0.000 0.000 0.209 160 L C 2.154 178.902 176.870 -0.204 0.000 1.083 160 L CA 1.881 56.615 54.840 -0.178 0.000 0.752 160 L CB -0.548 41.520 42.059 0.014 0.000 0.899 160 L HN 0.294 nan 8.230 nan 0.000 0.433 161 E N -0.488 119.498 120.200 -0.356 0.000 2.318 161 E HA 0.004 4.354 4.350 0.000 0.000 0.193 161 E C 1.755 178.204 176.600 -0.252 0.000 0.998 161 E CA 0.543 56.604 56.400 -0.565 0.000 0.859 161 E CB 0.212 29.484 29.700 -0.713 0.000 0.812 161 E HN 0.542 nan 8.360 nan 0.000 0.492 162 G N 0.481 109.172 108.800 -0.182 0.000 2.508 162 G HA2 -0.077 3.883 3.960 0.000 0.000 0.217 162 G HA3 -0.077 3.883 3.960 0.000 0.000 0.217 162 G C 1.359 176.217 174.900 -0.069 0.000 2.004 162 G CA 0.408 45.450 45.100 -0.097 0.000 0.750 162 G HN 0.021 nan 8.290 nan 0.000 0.730 163 T N 0.706 115.238 114.554 -0.037 0.000 2.620 163 T HA -0.314 4.036 4.350 0.000 0.000 0.267 163 T C 2.287 177.010 174.700 0.039 0.000 1.044 163 T CA 1.802 63.956 62.100 0.090 0.000 1.161 163 T CB -0.852 68.134 68.868 0.196 0.000 0.862 163 T HN 0.375 nan 8.240 nan 0.000 0.438 164 c N 0.967 119.321 118.600 -0.410 0.000 2.398 164 c HA -0.088 4.482 4.570 0.000 0.000 0.276 164 c C 2.823 176.915 174.090 0.002 0.000 1.222 164 c CA 0.934 57.084 56.329 -0.299 0.000 1.746 164 c CB -1.278 40.916 42.510 -0.527 0.000 2.039 164 c HN 0.436 nan 8.230 nan 0.000 0.470 165 V N 0.482 120.390 119.914 -0.009 0.000 2.358 165 V HA -0.177 3.943 4.120 0.000 0.000 0.246 165 V C 2.370 178.457 176.094 -0.012 0.000 1.047 165 V CA 2.336 64.661 62.300 0.041 0.000 1.035 165 V CB -0.784 31.098 31.823 0.099 0.000 0.658 165 V HN 0.599 nan 8.190 nan 0.000 0.452 166 E N -1.069 119.110 120.200 -0.035 0.000 2.085 166 E HA -0.261 4.089 4.350 0.000 0.000 0.194 166 E C 2.025 178.450 176.600 -0.291 0.000 0.994 166 E CA 1.889 58.199 56.400 -0.150 0.000 0.801 166 E CB -0.212 29.392 29.700 -0.160 0.000 0.743 166 E HN 0.716 nan 8.360 nan 0.000 0.453 167 W N 0.478 121.656 121.300 -0.204 0.000 2.418 167 W HA -0.052 4.609 4.660 0.000 0.000 0.292 167 W C 2.111 178.272 176.519 -0.597 0.000 1.213 167 W CA 0.164 57.253 57.345 -0.427 0.000 1.283 167 W CB -0.381 28.907 29.460 -0.286 0.000 1.119 167 W HN 0.127 nan 8.180 nan 0.000 0.542 168 L N 1.174 122.361 121.223 -0.061 0.000 2.042 168 L HA -0.149 4.191 4.340 0.000 0.000 0.210 168 L C 2.253 179.001 176.870 -0.202 0.000 1.076 168 L CA 1.939 56.755 54.840 -0.039 0.000 0.749 168 L CB -0.825 41.257 42.059 0.040 0.000 0.893 168 L HN -0.066 nan 8.230 nan 0.000 0.432 169 R N -0.801 119.556 120.500 -0.238 0.000 2.096 169 R HA -0.147 4.193 4.340 0.000 0.000 0.235 169 R C 2.476 178.569 176.300 -0.346 0.000 1.127 169 R CA 1.428 57.341 56.100 -0.311 0.000 0.968 169 R CB -0.423 29.735 30.300 -0.237 0.000 0.861 169 R HN 0.428 nan 8.270 nan 0.000 0.440 170 R N 0.239 120.503 120.500 -0.394 0.000 2.073 170 R HA -0.180 4.160 4.340 0.000 0.000 0.234 170 R C 1.810 177.945 176.300 -0.274 0.000 1.134 170 R CA 1.657 57.518 56.100 -0.399 0.000 0.952 170 R CB -0.260 29.671 30.300 -0.615 0.000 0.850 170 R HN 0.191 nan 8.270 nan 0.000 0.433 171 Y N 1.110 121.289 120.300 -0.202 0.000 2.224 171 Y HA -0.159 4.392 4.550 0.000 0.000 0.289 171 Y C 2.279 177.813 175.900 -0.609 0.000 1.146 171 Y CA 0.826 58.725 58.100 -0.336 0.000 1.182 171 Y CB -0.722 37.526 38.460 -0.353 0.000 0.983 171 Y HN 0.053 nan 8.280 nan 0.000 0.524 172 L N -0.187 120.797 121.223 -0.399 0.000 2.042 172 L HA -0.242 4.098 4.340 0.000 0.000 0.210 172 L C 2.549 179.141 176.870 -0.464 0.000 1.076 172 L CA 1.887 56.404 54.840 -0.538 0.000 0.749 172 L CB -0.473 41.207 42.059 -0.630 0.000 0.893 172 L HN 0.257 nan 8.230 nan 0.000 0.432 173 E N 0.172 120.153 120.200 -0.365 0.000 2.047 173 E HA -0.211 4.139 4.350 0.000 0.000 0.191 173 E C 1.924 178.402 176.600 -0.203 0.000 0.987 173 E CA 1.194 57.438 56.400 -0.260 0.000 0.799 173 E CB 0.124 29.703 29.700 -0.201 0.000 0.752 173 E HN 0.428 nan 8.360 nan 0.000 0.449 174 N N -0.066 118.531 118.700 -0.172 0.000 2.149 174 N HA -0.107 4.633 4.740 0.000 0.000 0.188 174 N C 1.331 176.775 175.510 -0.109 0.000 1.019 174 N CA 1.418 54.426 53.050 -0.070 0.000 0.857 174 N CB -0.319 38.209 38.487 0.068 0.000 0.997 174 N HN 0.222 nan 8.380 nan 0.000 0.426 175 G N 0.598 109.150 108.800 -0.414 0.000 3.805 175 G HA2 0.028 3.988 3.960 0.000 0.000 0.290 175 G HA3 0.028 3.988 3.960 0.000 0.000 0.290 175 G C 1.121 175.748 174.900 -0.455 0.000 1.077 175 G CA -0.258 44.477 45.100 -0.607 0.000 0.852 175 G HN 0.355 nan 8.290 nan 0.000 0.531 176 K N 0.563 120.781 120.400 -0.303 0.000 2.160 176 K HA -0.179 4.141 4.320 0.000 0.000 0.206 176 K C 1.535 178.056 176.600 -0.132 0.000 1.047 176 K CA 1.616 57.772 56.287 -0.219 0.000 0.930 176 K CB -0.090 32.317 32.500 -0.154 0.000 0.720 176 K HN 0.175 nan 8.250 nan 0.000 0.450 177 E N 0.732 120.877 120.200 -0.092 0.000 2.171 177 E HA -0.162 4.188 4.350 0.000 0.000 0.197 177 E C 1.940 178.512 176.600 -0.046 0.000 0.997 177 E CA 2.260 58.635 56.400 -0.041 0.000 0.810 177 E CB -0.212 29.483 29.700 -0.008 0.000 0.738 177 E HN 0.777 nan 8.360 nan 0.000 0.467 178 T N -2.724 111.778 114.554 -0.086 0.000 3.098 178 T HA 0.176 4.526 4.350 0.000 0.000 0.246 178 T C 1.881 176.491 174.700 -0.150 0.000 0.983 178 T CA -0.231 61.806 62.100 -0.105 0.000 1.094 178 T CB -0.432 68.394 68.868 -0.071 0.000 1.035 178 T HN -0.000 nan 8.240 nan 0.000 0.456 179 L N 0.814 121.914 121.223 -0.206 0.000 2.131 179 L HA 0.014 4.354 4.340 0.000 0.000 0.210 179 L C 2.318 179.170 176.870 -0.031 0.000 1.092 179 L CA 1.370 56.112 54.840 -0.164 0.000 0.759 179 L CB -0.635 41.174 42.059 -0.418 0.000 0.903 179 L HN 0.348 nan 8.230 nan 0.000 0.435 180 Q N -0.380 119.379 119.800 -0.068 0.000 2.201 180 Q HA 0.158 4.498 4.340 0.000 0.000 0.217 180 Q C 0.167 176.224 176.000 0.095 0.000 0.860 180 Q CA -0.123 55.700 55.803 0.033 0.000 0.984 180 Q CB 0.658 29.368 28.738 -0.047 0.000 1.095 180 Q HN 0.246 nan 8.270 nan 0.000 0.477 181 R N 1.220 121.778 120.500 0.096 0.000 2.494 181 R HA 0.307 4.647 4.340 0.000 0.000 0.305 181 R C -0.734 175.692 176.300 0.210 0.000 0.959 181 R CA -0.163 56.006 56.100 0.114 0.000 0.864 181 R CB 1.279 31.612 30.300 0.056 0.000 1.159 181 R HN 0.023 nan 8.270 nan 0.000 0.446 182 T N 0.056 114.748 114.554 0.230 0.000 2.867 182 T HA 0.342 4.693 4.350 0.000 0.000 0.282 182 T C -0.558 174.318 174.700 0.294 0.000 1.000 182 T CA -0.924 61.372 62.100 0.328 0.000 1.042 182 T CB 1.538 70.568 68.868 0.270 0.000 0.973 182 T HN 0.381 nan 8.240 nan 0.000 0.465 183 D N 2.218 122.845 120.400 0.378 0.000 2.427 183 D HA 0.526 5.166 4.640 0.000 0.000 0.226 183 D C 0.199 176.648 176.300 0.248 0.000 1.076 183 D CA -0.210 53.955 54.000 0.275 0.000 0.849 183 D CB 1.216 42.179 40.800 0.271 0.000 1.052 183 D HN 0.910 nan 8.370 nan 0.000 0.515 184 A N 4.109 127.031 122.820 0.171 0.000 2.498 184 A HA 0.394 4.714 4.320 0.000 0.000 0.239 184 A C -2.047 175.558 177.584 0.034 0.000 1.068 184 A CA -0.857 51.230 52.037 0.083 0.000 0.766 184 A CB -0.133 18.927 19.000 0.099 0.000 1.003 184 A HN 0.322 nan 8.150 nan 0.000 0.497 185 P HA 0.158 nan 4.420 nan 0.000 0.271 185 P C -0.939 176.428 177.300 0.112 0.000 1.216 185 P CA 0.035 63.180 63.100 0.076 0.000 0.776 185 P CB 0.531 32.147 31.700 -0.140 0.000 0.881 186 K N 1.689 122.198 120.400 0.182 0.000 2.234 186 K HA 0.403 4.723 4.320 0.000 0.000 0.277 186 K C 0.528 177.255 176.600 0.212 0.000 1.038 186 K CA -0.370 56.013 56.287 0.160 0.000 0.888 186 K CB 0.801 33.388 32.500 0.146 0.000 1.091 186 K HN 0.503 nan 8.250 nan 0.000 0.467 187 T N 0.062 114.725 114.554 0.181 0.000 2.908 187 T HA 0.516 4.866 4.350 0.000 0.000 0.290 187 T C -0.524 174.332 174.700 0.261 0.000 1.034 187 T CA -0.831 61.388 62.100 0.199 0.000 1.010 187 T CB 1.581 70.507 68.868 0.098 0.000 1.068 187 T HN 0.827 nan 8.240 nan 0.000 0.481 188 H N 0.846 120.033 119.070 0.196 0.000 2.967 188 H HA 0.549 5.105 4.556 0.000 0.000 0.318 188 H C -2.069 173.445 175.328 0.309 0.000 1.375 188 H CA -1.175 54.987 56.048 0.190 0.000 1.132 188 H CB 1.565 31.399 29.762 0.121 0.000 1.848 188 H HN 0.793 nan 8.280 nan 0.000 0.524 189 M N 2.067 121.867 119.600 0.333 0.000 2.464 189 M HA 0.396 4.876 4.480 0.000 0.000 0.308 189 M C -0.989 175.618 176.300 0.512 0.000 1.127 189 M CA -0.509 55.021 55.300 0.383 0.000 0.913 189 M CB 2.313 35.200 32.600 0.477 0.000 1.689 189 M HN 0.899 nan 8.290 nan 0.000 0.445 190 T N -0.734 114.031 114.554 0.351 0.000 2.932 190 T HA 0.521 4.871 4.350 0.000 0.000 0.289 190 T C -1.020 173.469 174.700 -0.352 0.000 1.039 190 T CA -0.694 61.486 62.100 0.134 0.000 1.024 190 T CB 1.625 70.626 68.868 0.222 0.000 1.090 190 T HN 0.736 nan 8.240 nan 0.000 0.496 191 H N 1.157 119.702 119.070 -0.875 0.000 2.609 191 H HA 0.348 4.904 4.556 0.000 0.000 0.344 191 H C -1.243 173.523 175.328 -0.936 0.000 1.040 191 H CA -0.559 54.867 56.048 -1.037 0.000 1.216 191 H CB 1.187 30.023 29.762 -1.543 0.000 1.529 191 H HN 0.806 nan 8.280 nan 0.000 0.519 192 H N 3.070 121.840 119.070 -0.499 0.000 2.823 192 H HA 0.339 4.895 4.556 0.000 0.000 0.332 192 H C -0.508 174.617 175.328 -0.337 0.000 0.980 192 H CA -0.705 55.183 56.048 -0.266 0.000 1.286 192 H CB 1.579 31.221 29.762 -0.201 0.000 1.541 192 H HN 0.656 nan 8.280 nan 0.000 0.521 193 A N 2.762 125.534 122.820 -0.079 0.000 2.404 193 A HA 0.263 4.583 4.320 0.000 0.000 0.273 193 A C 1.381 178.926 177.584 -0.066 0.000 1.144 193 A CA -0.299 51.691 52.037 -0.077 0.000 0.806 193 A CB 0.033 19.040 19.000 0.012 0.000 1.080 193 A HN 0.632 nan 8.150 nan 0.000 0.509 194 V N 0.907 120.765 119.914 -0.094 0.000 3.590 194 V HA 0.362 4.482 4.120 0.000 0.000 0.265 194 V C 0.597 176.651 176.094 -0.067 0.000 1.239 194 V CA 1.107 63.359 62.300 -0.079 0.000 1.117 194 V CB -1.455 30.311 31.823 -0.096 0.000 0.818 194 V HN 1.438 nan 8.190 nan 0.000 0.451 195 S N -1.612 114.045 115.700 -0.071 0.000 2.655 195 S HA 0.293 4.763 4.470 0.000 0.000 0.266 195 S C -0.211 174.320 174.600 -0.114 0.000 1.149 195 S CA 0.013 58.160 58.200 -0.087 0.000 0.818 195 S CB 0.902 64.055 63.200 -0.077 0.000 1.130 195 S HN 0.132 nan 8.310 nan 0.000 0.476 196 D N 0.085 120.353 120.400 -0.220 0.000 2.348 196 D HA 0.017 4.657 4.640 0.000 0.000 0.216 196 D C 0.718 176.858 176.300 -0.267 0.000 0.970 196 D CA 1.320 55.141 54.000 -0.300 0.000 0.889 196 D CB -0.107 40.410 40.800 -0.471 0.000 0.912 196 D HN 0.700 nan 8.370 nan 0.000 0.524 197 H N -1.001 118.061 119.070 -0.013 0.000 3.058 197 H HA 0.267 4.823 4.556 0.000 0.000 0.266 197 H C -0.098 175.212 175.328 -0.030 0.000 1.135 197 H CA -0.256 55.784 56.048 -0.013 0.000 1.174 197 H CB 1.075 30.830 29.762 -0.011 0.000 1.581 197 H HN -0.114 nan 8.280 nan 0.000 0.553 198 E N 0.815 121.037 120.200 0.036 0.000 2.343 198 E HA 0.737 5.087 4.350 0.000 0.000 0.270 198 E C -1.115 175.420 176.600 -0.108 0.000 0.895 198 E CA -0.776 55.599 56.400 -0.041 0.000 0.767 198 E CB 2.538 32.204 29.700 -0.056 0.000 1.248 198 E HN 0.292 nan 8.360 nan 0.000 0.440 199 A N 1.127 123.828 122.820 -0.198 0.000 2.539 199 A HA 0.772 5.092 4.320 0.000 0.000 0.296 199 A C -0.963 176.362 177.584 -0.431 0.000 1.073 199 A CA -0.708 51.113 52.037 -0.360 0.000 0.700 199 A CB 1.837 20.540 19.000 -0.495 0.000 1.296 199 A HN 0.439 nan 8.150 nan 0.000 0.405 200 T N 1.886 116.163 114.554 -0.461 0.000 2.797 200 T HA 0.572 4.922 4.350 0.000 0.000 0.279 200 T C -0.578 173.869 174.700 -0.421 0.000 0.991 200 T CA -0.086 61.791 62.100 -0.370 0.000 0.979 200 T CB 0.425 69.164 68.868 -0.216 0.000 0.943 200 T HN 0.428 nan 8.240 nan 0.000 0.444 201 L N 3.547 124.520 121.223 -0.416 0.000 2.296 201 L HA 0.604 4.944 4.340 0.000 0.000 0.286 201 L C 0.293 177.144 176.870 -0.032 0.000 1.023 201 L CA -0.772 53.898 54.840 -0.283 0.000 0.812 201 L CB 1.458 43.321 42.059 -0.326 0.000 1.223 201 L HN 0.386 nan 8.230 nan 0.000 0.421 202 R N 2.793 123.344 120.500 0.084 0.000 2.393 202 R HA 0.438 4.778 4.340 0.000 0.000 0.315 202 R C -1.252 175.135 176.300 0.145 0.000 0.952 202 R CA -0.438 55.685 56.100 0.039 0.000 0.842 202 R CB 1.596 31.746 30.300 -0.250 0.000 1.163 202 R HN 0.700 nan 8.270 nan 0.000 0.450 203 c N 6.763 125.456 118.600 0.156 0.000 2.255 203 c HA 0.546 5.117 4.570 0.000 0.000 0.326 203 c C -0.954 173.096 174.090 -0.068 0.000 1.258 203 c CA -0.678 55.668 56.329 0.028 0.000 1.676 203 c CB -0.687 41.680 42.510 -0.238 0.000 2.314 203 c HN 0.883 nan 8.230 nan 0.000 0.509 204 W N 4.328 125.560 121.300 -0.114 0.000 2.496 204 W HA 0.609 5.269 4.660 0.000 0.000 0.327 204 W C 0.030 176.567 176.519 0.031 0.000 1.086 204 W CA -0.422 56.894 57.345 -0.047 0.000 1.222 204 W CB 1.382 30.661 29.460 -0.302 0.000 1.304 204 W HN 0.900 nan 8.180 nan 0.000 0.547 205 A N 4.565 127.640 122.820 0.425 0.000 2.340 205 A HA 0.818 5.139 4.320 0.000 0.000 0.297 205 A C -1.349 176.595 177.584 0.600 0.000 1.195 205 A CA -0.560 51.707 52.037 0.384 0.000 0.769 205 A CB 0.412 19.532 19.000 0.199 0.000 1.163 205 A HN 0.681 nan 8.150 nan 0.000 0.472 206 L N 1.055 122.568 121.223 0.483 0.000 2.323 206 L HA 0.602 4.942 4.340 0.000 0.000 0.265 206 L C 1.066 178.080 176.870 0.240 0.000 1.012 206 L CA -0.906 54.143 54.840 0.349 0.000 0.820 206 L CB 1.927 44.150 42.059 0.273 0.000 1.334 206 L HN 0.811 nan 8.230 nan 0.000 0.427 207 S N 1.201 116.935 115.700 0.057 0.000 3.549 207 S HA -0.212 4.258 4.470 0.000 0.000 0.366 207 S C -0.260 174.396 174.600 0.094 0.000 1.012 207 S CA 0.656 58.866 58.200 0.017 0.000 1.141 207 S CB -1.202 62.030 63.200 0.055 0.000 0.910 207 S HN 0.465 nan 8.310 nan 0.000 0.471 208 F N -0.506 119.519 119.950 0.126 0.000 2.450 208 F HA 0.836 5.363 4.527 0.000 0.000 0.328 208 F C -0.481 175.527 175.800 0.348 0.000 1.068 208 F CA -1.507 56.543 58.000 0.083 0.000 1.007 208 F CB 0.629 39.478 39.000 -0.250 0.000 1.251 208 F HN 0.131 nan 8.300 nan 0.000 0.492 209 Y N 2.209 122.815 120.300 0.510 0.000 2.436 209 Y HA 0.426 4.976 4.550 0.000 0.000 0.327 209 Y C -2.902 173.328 175.900 0.549 0.000 1.138 209 Y CA -2.225 56.194 58.100 0.531 0.000 1.042 209 Y CB 2.169 40.837 38.460 0.347 0.000 1.302 209 Y HN 0.541 nan 8.280 nan 0.000 0.439 210 P HA 0.155 nan 4.420 nan 0.000 0.282 210 P C -0.069 177.242 177.300 0.017 0.000 1.286 210 P CA 0.577 63.343 63.100 -0.557 0.000 0.777 210 P CB 0.859 32.256 31.700 -0.505 0.000 1.184 211 A N -1.028 121.569 122.820 -0.372 0.000 1.968 211 A HA -0.092 4.228 4.320 0.000 0.000 0.217 211 A C 1.147 178.721 177.584 -0.017 0.000 1.169 211 A CA 0.954 52.714 52.037 -0.461 0.000 0.638 211 A CB -1.112 17.063 19.000 -1.375 0.000 0.812 211 A HN 0.587 nan 8.150 nan 0.000 0.446 212 E N -0.016 120.108 120.200 -0.126 0.000 2.529 212 E HA 0.339 4.689 4.350 0.000 0.000 0.259 212 E C -0.478 176.070 176.600 -0.086 0.000 0.966 212 E CA 0.587 56.914 56.400 -0.123 0.000 0.937 212 E CB -0.044 29.548 29.700 -0.180 0.000 0.923 212 E HN 0.427 nan 8.360 nan 0.000 0.468 213 I N 2.591 123.106 120.570 -0.091 0.000 2.897 213 I HA 0.300 4.470 4.170 0.000 0.000 0.299 213 I C -1.500 174.549 176.117 -0.114 0.000 1.527 213 I CA -0.312 60.913 61.300 -0.125 0.000 0.979 213 I CB 2.106 39.907 38.000 -0.331 0.000 1.360 213 I HN 0.492 nan 8.210 nan 0.000 0.495 214 T N 6.115 120.601 114.554 -0.112 0.000 2.928 214 T HA 0.571 4.922 4.350 0.000 0.000 0.296 214 T C -1.006 173.641 174.700 -0.089 0.000 1.000 214 T CA -0.433 61.617 62.100 -0.085 0.000 0.989 214 T CB 1.327 70.157 68.868 -0.064 0.000 1.005 214 T HN 0.290 nan 8.240 nan 0.000 0.442 215 L N 3.064 124.236 121.223 -0.085 0.000 2.333 215 L HA 0.707 5.047 4.340 0.000 0.000 0.280 215 L C -0.100 176.719 176.870 -0.084 0.000 1.004 215 L CA -0.719 54.054 54.840 -0.110 0.000 0.820 215 L CB 1.923 43.910 42.059 -0.120 0.000 1.247 215 L HN 0.598 nan 8.230 nan 0.000 0.416 216 T N 0.325 114.826 114.554 -0.088 0.000 2.912 216 T HA 0.438 4.788 4.350 0.000 0.000 0.299 216 T C -1.245 173.455 174.700 0.000 0.000 1.052 216 T CA -0.540 61.556 62.100 -0.006 0.000 0.996 216 T CB 1.538 70.418 68.868 0.021 0.000 1.070 216 T HN 0.329 nan 8.240 nan 0.000 0.465 217 W N 1.658 123.045 121.300 0.144 0.000 2.496 217 W HA 0.596 5.256 4.660 0.000 0.000 0.327 217 W C 0.309 176.932 176.519 0.173 0.000 1.086 217 W CA -0.537 56.925 57.345 0.195 0.000 1.222 217 W CB 1.241 30.802 29.460 0.169 0.000 1.304 217 W HN 0.390 nan 8.180 nan 0.000 0.547 218 Q N 2.549 122.675 119.800 0.543 0.000 2.394 218 Q HA 0.470 4.810 4.340 0.000 0.000 0.273 218 Q C -0.767 175.376 176.000 0.238 0.000 1.089 218 Q CA -1.250 54.728 55.803 0.292 0.000 0.812 218 Q CB 2.898 31.743 28.738 0.178 0.000 1.353 218 Q HN 0.251 nan 8.270 nan 0.000 0.438 219 R N 2.078 122.594 120.500 0.028 0.000 2.439 219 R HA 0.146 4.486 4.340 0.000 0.000 0.310 219 R C -1.181 175.023 176.300 -0.160 0.000 0.955 219 R CA -0.143 55.796 56.100 -0.269 0.000 0.853 219 R CB 0.718 30.813 30.300 -0.341 0.000 1.171 219 R HN 0.733 nan 8.270 nan 0.000 0.449 220 D N 3.320 123.624 120.400 -0.160 0.000 2.697 220 D HA -0.189 4.451 4.640 0.000 0.000 0.235 220 D C 0.753 177.038 176.300 -0.025 0.000 1.167 220 D CA 1.876 55.832 54.000 -0.073 0.000 0.656 220 D CB -0.944 39.809 40.800 -0.080 0.000 1.025 220 D HN 1.051 nan 8.370 nan 0.000 0.419 221 G N -0.643 108.164 108.800 0.012 0.000 2.155 221 G HA2 -0.330 3.630 3.960 0.000 0.000 0.257 221 G HA3 -0.330 3.630 3.960 0.000 0.000 0.257 221 G C 0.120 175.012 174.900 -0.013 0.000 0.983 221 G CA 0.718 45.828 45.100 0.016 0.000 0.676 221 G HN 0.488 nan 8.290 nan 0.000 0.528 222 E N 0.495 120.688 120.200 -0.011 0.000 2.292 222 E HA 0.476 4.827 4.350 0.000 0.000 0.272 222 E C -0.659 175.946 176.600 0.008 0.000 0.881 222 E CA -0.818 55.572 56.400 -0.017 0.000 0.754 222 E CB 0.937 30.628 29.700 -0.015 0.000 1.201 222 E HN 0.117 nan 8.360 nan 0.000 0.425 223 D N 2.251 122.650 120.400 -0.001 0.000 2.648 223 D HA -0.061 4.579 4.640 0.000 0.000 0.229 223 D C -0.358 175.984 176.300 0.071 0.000 1.119 223 D CA 0.931 54.953 54.000 0.037 0.000 0.850 223 D CB 0.444 41.251 40.800 0.012 0.000 1.169 223 D HN 0.258 nan 8.370 nan 0.000 0.489 224 Q N 0.730 120.610 119.800 0.134 0.000 2.323 224 Q HA 0.355 4.696 4.340 0.000 0.000 0.271 224 Q C 0.017 176.106 176.000 0.149 0.000 1.048 224 Q CA -0.543 55.340 55.803 0.133 0.000 0.792 224 Q CB 1.298 30.134 28.738 0.164 0.000 1.280 224 Q HN 0.527 nan 8.270 nan 0.000 0.441 225 T N -0.567 114.044 114.554 0.097 0.000 2.964 225 T HA 0.186 4.536 4.350 0.000 0.000 0.249 225 T C 0.486 175.220 174.700 0.057 0.000 1.000 225 T CA -0.102 62.050 62.100 0.086 0.000 0.992 225 T CB 0.284 69.186 68.868 0.058 0.000 1.087 225 T HN 0.524 nan 8.240 nan 0.000 0.489 226 Q N 1.597 121.423 119.800 0.043 0.000 2.421 226 Q HA 0.154 4.494 4.340 0.000 0.000 0.255 226 Q C -0.197 175.806 176.000 0.005 0.000 1.013 226 Q CA 0.165 55.981 55.803 0.022 0.000 0.895 226 Q CB 0.286 29.035 28.738 0.019 0.000 1.271 226 Q HN 0.305 nan 8.270 nan 0.000 0.460 227 D N 0.167 120.558 120.400 -0.014 0.000 2.983 227 D HA -0.167 4.473 4.640 0.000 0.000 0.225 227 D C -0.127 176.126 176.300 -0.078 0.000 1.174 227 D CA 1.637 55.607 54.000 -0.050 0.000 0.831 227 D CB -1.429 39.328 40.800 -0.071 0.000 1.104 227 D HN 0.707 nan 8.370 nan 0.000 0.421 228 T N -2.634 111.905 114.554 -0.026 0.000 2.940 228 T HA 0.664 5.014 4.350 0.000 0.000 0.288 228 T C -0.446 174.289 174.700 0.060 0.000 1.045 228 T CA -0.781 61.320 62.100 0.003 0.000 1.018 228 T CB 3.551 72.478 68.868 0.099 0.000 1.151 228 T HN 0.146 nan 8.240 nan 0.000 0.529 229 E N 0.929 121.209 120.200 0.134 0.000 2.311 229 E HA 0.512 4.862 4.350 0.000 0.000 0.281 229 E C -1.619 175.066 176.600 0.142 0.000 0.905 229 E CA -1.005 55.471 56.400 0.127 0.000 0.778 229 E CB 1.556 31.357 29.700 0.168 0.000 1.240 229 E HN 0.857 nan 8.360 nan 0.000 0.410 230 L N 3.387 124.594 121.223 -0.027 0.000 2.376 230 L HA 0.744 5.084 4.340 0.000 0.000 0.275 230 L C -0.475 176.178 176.870 -0.361 0.000 0.987 230 L CA -1.018 53.732 54.840 -0.149 0.000 0.828 230 L CB 1.435 43.465 42.059 -0.048 0.000 1.249 230 L HN 0.362 nan 8.230 nan 0.000 0.409 231 V N -0.188 119.287 119.914 -0.730 0.000 2.953 231 V HA 0.451 4.572 4.120 0.000 0.000 0.304 231 V C 0.448 176.312 176.094 -0.383 0.000 1.073 231 V CA -0.515 61.384 62.300 -0.668 0.000 1.064 231 V CB 0.986 32.182 31.823 -1.044 0.000 1.047 231 V HN 0.837 nan 8.190 nan 0.000 0.478 232 E N 1.525 121.570 120.200 -0.258 0.000 2.373 232 E HA 0.200 4.550 4.350 0.000 0.000 0.267 232 E C 0.276 176.813 176.600 -0.105 0.000 1.032 232 E CA 0.099 56.410 56.400 -0.149 0.000 0.889 232 E CB 0.862 30.497 29.700 -0.107 0.000 0.984 232 E HN 0.885 nan 8.360 nan 0.000 0.425 233 T N 4.027 118.558 114.554 -0.037 0.000 2.908 233 T HA 0.101 4.452 4.350 0.000 0.000 0.301 233 T C 0.621 175.367 174.700 0.077 0.000 1.019 233 T CA 0.275 62.410 62.100 0.059 0.000 1.152 233 T CB 0.149 69.067 68.868 0.083 0.000 0.966 233 T HN 0.345 nan 8.240 nan 0.000 0.540 234 R N 3.076 123.658 120.500 0.136 0.000 2.795 234 R HA 0.585 4.925 4.340 0.000 0.000 0.275 234 R C -3.274 173.147 176.300 0.202 0.000 0.981 234 R CA -2.505 53.680 56.100 0.142 0.000 0.917 234 R CB 1.456 31.796 30.300 0.066 0.000 1.202 234 R HN 0.277 nan 8.270 nan 0.000 0.469 235 P HA 0.092 nan 4.420 nan 0.000 0.280 235 P C -0.019 177.188 177.300 -0.155 0.000 1.244 235 P CA -0.152 62.861 63.100 -0.145 0.000 0.784 235 P CB 1.697 33.338 31.700 -0.098 0.000 0.913 236 A N 3.222 125.885 122.820 -0.262 0.000 2.016 236 A HA 0.254 4.574 4.320 0.000 0.000 0.217 236 A C 1.699 179.211 177.584 -0.121 0.000 1.162 236 A CA 1.530 53.480 52.037 -0.144 0.000 0.662 236 A CB -1.238 17.670 19.000 -0.154 0.000 0.812 236 A HN 0.699 nan 8.150 nan 0.000 0.450 237 G N -0.153 108.546 108.800 -0.168 0.000 2.218 237 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 237 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 237 G C 0.294 175.128 174.900 -0.109 0.000 0.994 237 G CA 0.748 45.780 45.100 -0.114 0.000 0.637 237 G HN 0.849 nan 8.290 nan 0.000 0.505 238 D N -0.188 120.135 120.400 -0.127 0.000 2.501 238 D HA 0.464 5.104 4.640 0.000 0.000 0.226 238 D C 1.640 177.874 176.300 -0.110 0.000 1.198 238 D CA 0.473 54.414 54.000 -0.098 0.000 0.830 238 D CB -0.218 40.536 40.800 -0.076 0.000 1.014 238 D HN 1.556 nan 8.370 nan 0.000 0.496 239 G N 0.024 108.727 108.800 -0.161 0.000 2.234 239 G HA2 -0.275 3.685 3.960 0.000 0.000 0.235 239 G HA3 -0.275 3.685 3.960 0.000 0.000 0.235 239 G C 0.583 175.357 174.900 -0.211 0.000 0.997 239 G CA 0.431 45.450 45.100 -0.136 0.000 0.623 239 G HN 0.817 nan 8.290 nan 0.000 0.514 240 T N -1.387 112.993 114.554 -0.289 0.000 2.910 240 T HA 0.803 5.153 4.350 0.000 0.000 0.279 240 T C -0.057 174.187 174.700 -0.760 0.000 0.989 240 T CA -0.658 61.270 62.100 -0.286 0.000 0.968 240 T CB 2.014 70.818 68.868 -0.106 0.000 1.135 240 T HN 0.411 nan 8.240 nan 0.000 0.562 241 F N -0.390 119.314 119.950 -0.409 0.000 2.631 241 F HA 0.633 5.160 4.527 0.000 0.000 0.328 241 F C 0.394 175.620 175.800 -0.957 0.000 1.067 241 F CA -0.993 56.624 58.000 -0.638 0.000 0.969 241 F CB 2.293 40.913 39.000 -0.633 0.000 1.332 241 F HN 0.568 nan 8.300 nan 0.000 0.490 242 Q N 0.854 120.489 119.800 -0.275 0.000 2.456 242 Q HA 0.657 4.997 4.340 0.000 0.000 0.283 242 Q C -1.474 174.699 176.000 0.288 0.000 1.084 242 Q CA -1.316 54.520 55.803 0.055 0.000 0.801 242 Q CB 3.860 32.710 28.738 0.188 0.000 1.434 242 Q HN 0.536 nan 8.270 nan 0.000 0.419 243 K N 1.149 121.799 120.400 0.417 0.000 2.610 243 K HA 0.470 4.790 4.320 0.000 0.000 0.278 243 K C -2.071 174.634 176.600 0.175 0.000 0.964 243 K CA -0.590 55.822 56.287 0.208 0.000 0.859 243 K CB 1.911 34.563 32.500 0.253 0.000 1.434 243 K HN 0.775 nan 8.250 nan 0.000 0.410 244 W N 0.671 121.875 121.300 -0.161 0.000 3.137 244 W HA 0.803 5.463 4.660 0.000 0.000 0.324 244 W C -2.027 174.359 176.519 -0.221 0.000 1.253 244 W CA -1.054 56.072 57.345 -0.365 0.000 1.183 244 W CB 1.311 30.174 29.460 -0.996 0.000 1.424 244 W HN 0.697 nan 8.180 nan 0.000 0.566 245 A N 1.397 124.451 122.820 0.389 0.000 2.422 245 A HA 0.884 5.204 4.320 0.000 0.000 0.302 245 A C -1.319 176.689 177.584 0.708 0.000 1.041 245 A CA -0.443 51.875 52.037 0.468 0.000 0.708 245 A CB 1.381 20.504 19.000 0.205 0.000 1.257 245 A HN 1.313 nan 8.150 nan 0.000 0.414 246 A N 0.825 124.030 122.820 0.642 0.000 2.384 246 A HA 0.901 5.221 4.320 0.000 0.000 0.312 246 A C -1.024 176.525 177.584 -0.058 0.000 1.113 246 A CA -0.673 51.538 52.037 0.290 0.000 0.779 246 A CB 1.722 20.744 19.000 0.036 0.000 1.307 246 A HN 2.106 nan 8.150 nan 0.000 0.436 247 V N 1.410 121.029 119.914 -0.491 0.000 2.888 247 V HA 0.583 4.703 4.120 0.000 0.000 0.309 247 V C -1.218 174.539 176.094 -0.561 0.000 1.114 247 V CA -0.461 61.440 62.300 -0.665 0.000 0.940 247 V CB 2.182 33.260 31.823 -1.242 0.000 1.021 247 V HN 0.841 nan 8.190 nan 0.000 0.426 248 V N 6.672 126.342 119.914 -0.406 0.000 2.439 248 V HA 0.687 4.807 4.120 0.000 0.000 0.282 248 V C 0.003 175.851 176.094 -0.410 0.000 1.039 248 V CA 0.118 62.209 62.300 -0.348 0.000 0.913 248 V CB 1.502 33.199 31.823 -0.210 0.000 0.983 248 V HN 0.975 nan 8.190 nan 0.000 0.460 249 V N 3.480 123.130 119.914 -0.441 0.000 3.102 249 V HA 0.760 4.880 4.120 0.000 0.000 0.312 249 V C -2.987 172.986 176.094 -0.201 0.000 1.135 249 V CA -2.981 59.059 62.300 -0.432 0.000 1.022 249 V CB 2.288 33.612 31.823 -0.832 0.000 1.056 249 V HN 0.633 nan 8.190 nan 0.000 0.436 250 P HA 0.303 nan 4.420 nan 0.000 0.276 250 P C -0.221 177.088 177.300 0.015 0.000 1.243 250 P CA 0.302 63.399 63.100 -0.004 0.000 0.768 250 P CB 0.633 32.356 31.700 0.038 0.000 0.856 251 S N 2.673 118.393 115.700 0.033 0.000 2.563 251 S HA 0.284 4.754 4.470 0.000 0.000 0.294 251 S C 1.627 176.281 174.600 0.091 0.000 1.279 251 S CA 1.052 59.295 58.200 0.071 0.000 1.069 251 S CB -0.452 62.803 63.200 0.092 0.000 0.828 251 S HN 0.911 nan 8.310 nan 0.000 0.497 252 G N 2.319 111.187 108.800 0.113 0.000 2.213 252 G HA2 -0.202 3.758 3.960 0.000 0.000 0.236 252 G HA3 -0.202 3.758 3.960 0.000 0.000 0.236 252 G C 0.471 175.447 174.900 0.127 0.000 0.991 252 G CA -0.102 45.064 45.100 0.111 0.000 0.629 252 G HN 0.579 nan 8.290 nan 0.000 0.517 253 Q N 0.055 119.941 119.800 0.143 0.000 2.198 253 Q HA 0.307 4.647 4.340 0.000 0.000 0.209 253 Q C 1.734 177.913 176.000 0.298 0.000 0.848 253 Q CA 0.541 56.461 55.803 0.195 0.000 0.974 253 Q CB 0.531 29.393 28.738 0.207 0.000 1.115 253 Q HN 0.635 nan 8.270 nan 0.000 0.494 254 E N 0.902 121.254 120.200 0.254 0.000 2.147 254 E HA -0.205 4.145 4.350 0.000 0.000 0.199 254 E C 1.686 178.544 176.600 0.430 0.000 1.005 254 E CA 1.099 57.682 56.400 0.305 0.000 0.810 254 E CB 0.065 29.963 29.700 0.330 0.000 0.736 254 E HN 0.244 nan 8.360 nan 0.000 0.460 255 Q N 0.062 120.062 119.800 0.333 0.000 2.297 255 Q HA -0.124 4.216 4.340 0.000 0.000 0.208 255 Q C 1.856 177.984 176.000 0.213 0.000 0.981 255 Q CA 1.015 56.972 55.803 0.257 0.000 0.876 255 Q CB -0.097 28.741 28.738 0.167 0.000 0.921 255 Q HN 0.352 nan 8.270 nan 0.000 0.446 256 R N -0.808 119.806 120.500 0.189 0.000 2.235 256 R HA -0.033 4.307 4.340 0.000 0.000 0.213 256 R C 0.033 176.257 176.300 -0.127 0.000 1.059 256 R CA 0.334 56.414 56.100 -0.033 0.000 0.997 256 R CB 0.153 30.314 30.300 -0.232 0.000 0.884 256 R HN 0.140 nan 8.270 nan 0.000 0.462 257 Y N 0.497 120.905 120.300 0.179 0.000 2.323 257 Y HA 0.227 4.777 4.550 0.000 0.000 0.331 257 Y C 0.585 176.732 175.900 0.413 0.000 1.092 257 Y CA -0.776 57.489 58.100 0.276 0.000 1.150 257 Y CB 1.637 40.188 38.460 0.152 0.000 1.200 257 Y HN -0.122 nan 8.280 nan 0.000 0.472 258 T N -0.669 114.231 114.554 0.575 0.000 2.893 258 T HA 0.469 4.819 4.350 0.000 0.000 0.293 258 T C -1.008 173.765 174.700 0.121 0.000 1.027 258 T CA -0.866 61.418 62.100 0.307 0.000 0.988 258 T CB 1.139 70.100 68.868 0.156 0.000 1.043 258 T HN 0.792 nan 8.240 nan 0.000 0.461 259 c N 4.484 122.854 118.600 -0.383 0.000 2.319 259 c HA 0.578 5.148 4.570 0.000 0.000 0.335 259 c C -0.279 173.439 174.090 -0.621 0.000 1.274 259 c CA -0.405 55.462 56.329 -0.771 0.000 1.806 259 c CB -0.834 41.041 42.510 -1.059 0.000 2.329 259 c HN 0.995 nan 8.230 nan 0.000 0.524 260 H N 4.489 123.402 119.070 -0.262 0.000 2.481 260 H HA 0.483 5.039 4.556 0.000 0.000 0.333 260 H C -0.750 174.489 175.328 -0.149 0.000 1.066 260 H CA -0.319 55.643 56.048 -0.144 0.000 1.209 260 H CB 1.734 31.447 29.762 -0.083 0.000 1.445 260 H HN 0.506 nan 8.280 nan 0.000 0.488 261 V N 4.537 124.416 119.914 -0.058 0.000 2.378 261 V HA 0.194 4.314 4.120 0.000 0.000 0.288 261 V C -0.206 175.869 176.094 -0.032 0.000 1.016 261 V CA -0.734 61.523 62.300 -0.071 0.000 0.840 261 V CB 1.621 33.387 31.823 -0.094 0.000 0.994 261 V HN 0.729 nan 8.190 nan 0.000 0.431 262 Q N 3.324 123.103 119.800 -0.036 0.000 2.316 262 Q HA 0.733 5.073 4.340 0.000 0.000 0.264 262 Q C -1.086 174.911 176.000 -0.005 0.000 0.987 262 Q CA -0.674 55.118 55.803 -0.017 0.000 0.852 262 Q CB 2.632 31.352 28.738 -0.029 0.000 1.287 262 Q HN 0.868 nan 8.270 nan 0.000 0.448 263 H N -0.280 118.729 119.070 -0.102 0.000 3.112 263 H HA 0.035 4.591 4.556 0.000 0.000 0.347 263 H C -0.060 175.237 175.328 -0.052 0.000 1.188 263 H CA -0.352 55.626 56.048 -0.116 0.000 1.240 263 H CB 1.544 31.204 29.762 -0.170 0.000 1.920 263 H HN 0.768 nan 8.280 nan 0.000 0.535 264 E N 2.399 122.318 120.200 -0.469 0.000 2.219 264 E HA -0.125 4.226 4.350 0.000 0.000 0.198 264 E C 1.333 177.932 176.600 -0.002 0.000 0.998 264 E CA 1.479 57.748 56.400 -0.218 0.000 0.818 264 E CB -0.290 29.246 29.700 -0.274 0.000 0.741 264 E HN 0.780 nan 8.360 nan 0.000 0.477 265 G N 0.400 109.334 108.800 0.224 0.000 2.920 265 G HA2 0.079 4.039 3.960 0.000 0.000 0.208 265 G HA3 0.079 4.039 3.960 0.000 0.000 0.208 265 G C 0.378 175.388 174.900 0.184 0.000 1.159 265 G CA -0.215 45.054 45.100 0.281 0.000 0.784 265 G HN 0.076 nan 8.290 nan 0.000 0.535 266 L N 0.491 121.802 121.223 0.146 0.000 2.280 266 L HA 0.305 4.645 4.340 0.000 0.000 0.287 266 L C -1.446 175.457 176.870 0.055 0.000 1.023 266 L CA -1.862 53.032 54.840 0.089 0.000 0.819 266 L CB 2.294 44.400 42.059 0.078 0.000 1.212 266 L HN -0.113 nan 8.230 nan 0.000 0.420 267 P HA -0.163 nan 4.420 nan 0.000 0.216 267 P C -0.473 176.842 177.300 0.025 0.000 1.150 267 P CA 1.377 64.497 63.100 0.033 0.000 0.843 267 P CB 0.130 31.850 31.700 0.032 0.000 0.787 268 K N -2.284 118.132 120.400 0.027 0.000 2.508 268 K HA 0.430 4.750 4.320 0.000 0.000 0.260 268 K C -3.120 173.495 176.600 0.025 0.000 0.949 268 K CA -2.274 54.027 56.287 0.023 0.000 0.834 268 K CB 1.556 34.069 32.500 0.022 0.000 1.365 268 K HN -0.289 nan 8.250 nan 0.000 0.437 269 P HA 0.018 nan 4.420 nan 0.000 0.266 269 P C -0.458 176.856 177.300 0.022 0.000 1.195 269 P CA -0.114 63.003 63.100 0.028 0.000 0.768 269 P CB 0.613 32.340 31.700 0.044 0.000 0.838 270 L N 2.097 123.320 121.223 -0.001 0.000 2.379 270 L HA 0.392 4.732 4.340 0.000 0.000 0.269 270 L C 0.807 177.625 176.870 -0.087 0.000 1.084 270 L CA -0.124 54.700 54.840 -0.026 0.000 0.802 270 L CB 0.972 43.015 42.059 -0.027 0.000 1.175 270 L HN 0.356 nan 8.230 nan 0.000 0.448 271 T N 3.189 117.674 114.554 -0.115 0.000 2.840 271 T HA 0.592 4.942 4.350 0.000 0.000 0.287 271 T C -0.615 173.985 174.700 -0.166 0.000 0.991 271 T CA -0.439 61.509 62.100 -0.254 0.000 0.964 271 T CB 1.371 70.124 68.868 -0.191 0.000 0.954 271 T HN 0.120 nan 8.240 nan 0.000 0.438 272 L N 2.902 124.007 121.223 -0.197 0.000 2.334 272 L HA 0.717 5.057 4.340 0.000 0.000 0.276 272 L C 0.179 177.058 176.870 0.015 0.000 1.014 272 L CA -0.590 54.213 54.840 -0.062 0.000 0.815 272 L CB 1.698 43.735 42.059 -0.036 0.000 1.268 272 L HN 0.414 nan 8.230 nan 0.000 0.428 273 R N 1.832 122.396 120.500 0.107 0.000 2.621 273 R HA 0.227 4.567 4.340 0.000 0.000 0.284 273 R C -1.372 175.085 176.300 0.261 0.000 0.998 273 R CA -0.664 55.561 56.100 0.208 0.000 0.895 273 R CB 1.631 32.015 30.300 0.140 0.000 1.195 273 R HN 0.763 nan 8.270 nan 0.000 0.450 274 W N 4.932 126.338 121.300 0.177 0.000 2.193 274 W HA 0.026 4.686 4.660 0.000 0.000 0.338 274 W C -0.193 176.380 176.519 0.091 0.000 1.310 274 W CA 0.370 57.802 57.345 0.146 0.000 1.243 274 W CB 0.599 30.165 29.460 0.177 0.000 1.165 274 W HN 0.729 nan 8.180 nan 0.000 0.566 275 E N 0.000 119.558 120.200 -1.070 0.000 2.725 275 E HA 0.000 4.350 4.350 0.000 0.000 0.291 275 E CA 0.000 55.854 56.400 -0.910 0.000 0.976 275 E CB 0.000 28.948 29.700 -1.254 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440