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 2x4s_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 4.035 3.960 0.125 0.000 0.244 1 G C 0.000 174.857 174.900 -0.072 0.000 0.946 1 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 2 S N -0.199 115.412 115.700 -0.149 0.000 2.592 2 S HA 0.705 5.250 4.470 0.125 0.000 0.271 2 S C -0.358 174.031 174.600 -0.352 0.000 1.326 2 S CA -0.231 57.896 58.200 -0.122 0.000 1.024 2 S CB 0.999 64.155 63.200 -0.073 0.000 0.921 2 S HN 0.706 nan 8.310 nan 0.000 0.527 3 H N -0.069 119.003 119.070 0.003 0.000 2.949 3 H HA 0.709 5.339 4.556 0.125 0.000 0.356 3 H C -0.729 174.597 175.328 -0.004 0.000 1.212 3 H CA -0.645 55.389 56.048 -0.022 0.000 1.136 3 H CB 2.069 31.758 29.762 -0.121 0.000 1.869 3 H HN 0.895 nan 8.280 nan 0.000 0.556 4 S N 0.778 116.588 115.700 0.182 0.000 2.541 4 S HA 0.553 5.098 4.470 0.125 0.000 0.271 4 S C -0.725 173.994 174.600 0.198 0.000 1.133 4 S CA -0.950 57.357 58.200 0.177 0.000 0.876 4 S CB 2.596 65.914 63.200 0.196 0.000 1.105 4 S HN 0.593 nan 8.310 nan 0.000 0.470 5 M N 2.602 122.334 119.600 0.220 0.000 2.321 5 M HA 0.617 5.172 4.480 0.125 0.000 0.315 5 M C -1.486 174.988 176.300 0.290 0.000 1.052 5 M CA -0.359 55.098 55.300 0.262 0.000 0.936 5 M CB 1.575 34.357 32.600 0.303 0.000 1.639 5 M HN 0.895 nan 8.290 nan 0.000 0.433 6 R N 3.450 124.101 120.500 0.251 0.000 2.698 6 R HA 0.475 4.890 4.340 0.125 0.000 0.275 6 R C -2.086 174.167 176.300 -0.079 0.000 1.001 6 R CA -0.775 55.420 56.100 0.160 0.000 0.896 6 R CB 2.102 32.485 30.300 0.139 0.000 1.218 6 R HN 0.659 nan 8.270 nan 0.000 0.462 7 Y N 1.135 121.257 120.300 -0.296 0.000 2.364 7 Y HA 0.459 5.083 4.550 0.123 0.000 0.340 7 Y C -0.450 174.966 175.900 -0.807 0.000 0.975 7 Y CA -0.645 57.130 58.100 -0.541 0.000 1.089 7 Y CB 1.620 39.617 38.460 -0.771 0.000 1.192 7 Y HN 0.389 nan 8.280 nan 0.000 0.454 8 F N 3.443 123.061 119.950 -0.553 0.000 2.458 8 F HA 0.592 5.192 4.527 0.122 0.000 0.336 8 F C -1.014 174.350 175.800 -0.728 0.000 1.114 8 F CA -0.957 56.795 58.000 -0.414 0.000 0.987 8 F CB 1.109 40.023 39.000 -0.144 0.000 1.130 8 F HN 0.231 nan 8.300 nan 0.000 0.458 9 F N 0.760 120.748 119.950 0.063 0.000 2.518 9 F HA 0.551 5.150 4.527 0.121 0.000 0.323 9 F C -0.070 175.695 175.800 -0.059 0.000 1.129 9 F CA -0.815 57.123 58.000 -0.104 0.000 0.920 9 F CB 2.130 41.092 39.000 -0.064 0.000 1.160 9 F HN 0.264 nan 8.300 nan 0.000 0.440 10 T N 1.088 115.627 114.554 -0.025 0.000 2.885 10 T HA 0.605 5.030 4.350 0.125 0.000 0.285 10 T C -0.890 173.864 174.700 0.089 0.000 1.019 10 T CA -0.927 61.209 62.100 0.060 0.000 1.010 10 T CB 1.783 70.659 68.868 0.013 0.000 1.022 10 T HN 0.499 nan 8.240 nan 0.000 0.466 11 S N 1.827 117.666 115.700 0.232 0.000 2.680 11 S HA 0.518 5.063 4.470 0.125 0.000 0.262 11 S C -1.234 173.515 174.600 0.249 0.000 1.138 11 S CA -0.584 57.815 58.200 0.331 0.000 1.072 11 S CB 0.350 63.865 63.200 0.524 0.000 1.097 11 S HN 0.476 nan 8.310 nan 0.000 0.468 12 V N 4.743 124.768 119.914 0.185 0.000 2.459 12 V HA 0.600 4.795 4.120 0.125 0.000 0.295 12 V C 0.571 176.741 176.094 0.128 0.000 1.029 12 V CA -0.802 61.576 62.300 0.131 0.000 0.874 12 V CB 1.748 33.615 31.823 0.073 0.000 0.985 12 V HN 0.960 nan 8.190 nan 0.000 0.438 13 S N 5.069 120.844 115.700 0.125 0.000 2.576 13 S HA 0.439 4.984 4.470 0.125 0.000 0.276 13 S C 0.018 174.657 174.600 0.065 0.000 1.339 13 S CA -0.513 57.755 58.200 0.113 0.000 1.039 13 S CB 0.566 63.855 63.200 0.148 0.000 0.902 13 S HN 0.696 nan 8.310 nan 0.000 0.516 14 R N 1.988 122.524 120.500 0.060 0.000 2.587 14 R HA 0.294 4.709 4.340 0.125 0.000 0.283 14 R C -2.886 173.434 176.300 0.033 0.000 1.472 14 R CA -1.921 54.200 56.100 0.037 0.000 1.578 14 R CB 0.871 31.193 30.300 0.036 0.000 1.130 14 R HN 0.494 nan 8.270 nan 0.000 0.602 15 P HA -0.077 nan 4.420 nan 0.000 0.250 15 P C 0.849 178.163 177.300 0.022 0.000 1.161 15 P CA 1.322 64.440 63.100 0.031 0.000 0.863 15 P CB 0.495 32.209 31.700 0.024 0.000 0.827 16 G N 3.997 112.811 108.800 0.025 0.000 2.320 16 G HA2 -0.345 3.690 3.960 0.125 0.000 0.242 16 G HA3 -0.345 3.690 3.960 0.125 0.000 0.242 16 G C 0.775 175.685 174.900 0.017 0.000 1.033 16 G CA -0.260 44.851 45.100 0.019 0.000 0.620 16 G HN 0.527 nan 8.290 nan 0.000 0.517 17 R N 1.141 121.651 120.500 0.017 0.000 2.978 17 R HA 0.507 4.922 4.340 0.125 0.000 0.298 17 R C 1.161 177.473 176.300 0.020 0.000 1.296 17 R CA 0.645 56.753 56.100 0.015 0.000 1.181 17 R CB -0.075 30.231 30.300 0.010 0.000 1.348 17 R HN 1.471 nan 8.270 nan 0.000 0.585 18 G N 0.423 109.238 108.800 0.024 0.000 2.549 18 G HA2 -0.195 3.840 3.960 0.125 0.000 0.404 18 G HA3 -0.195 3.840 3.960 0.125 0.000 0.404 18 G C -0.756 174.168 174.900 0.039 0.000 1.292 18 G CA -1.080 44.037 45.100 0.028 0.000 0.935 18 G HN 0.152 nan 8.290 nan 0.000 0.512 19 E N 0.654 120.880 120.200 0.045 0.000 2.447 19 E HA 0.271 4.696 4.350 0.125 0.000 0.259 19 E C -1.968 174.678 176.600 0.076 0.000 1.196 19 E CA -0.588 55.848 56.400 0.058 0.000 0.995 19 E CB -0.221 29.517 29.700 0.063 0.000 0.974 19 E HN 0.314 nan 8.360 nan 0.000 0.465 20 P HA 0.157 nan 4.420 nan 0.000 0.276 20 P C -0.212 177.183 177.300 0.158 0.000 1.230 20 P CA -0.088 63.088 63.100 0.127 0.000 0.776 20 P CB 0.514 32.305 31.700 0.151 0.000 0.888 21 R N 2.614 123.204 120.500 0.149 0.000 2.594 21 R HA 0.455 4.870 4.340 0.125 0.000 0.272 21 R C -1.115 175.346 176.300 0.270 0.000 1.074 21 R CA -0.003 56.193 56.100 0.160 0.000 1.105 21 R CB 0.039 30.393 30.300 0.090 0.000 1.008 21 R HN 0.415 nan 8.270 nan 0.000 0.472 22 F N 5.558 125.569 119.950 0.103 0.000 2.585 22 F HA 0.482 5.082 4.527 0.122 0.000 0.319 22 F C -1.552 174.345 175.800 0.162 0.000 1.165 22 F CA -0.751 57.337 58.000 0.148 0.000 0.949 22 F CB 1.184 40.303 39.000 0.199 0.000 1.218 22 F HN 0.315 nan 8.300 nan 0.000 0.453 23 I N 5.948 126.186 120.570 -0.554 0.000 2.468 23 I HA 0.651 4.896 4.170 0.125 0.000 0.285 23 I C -0.766 175.024 176.117 -0.545 0.000 1.039 23 I CA -0.887 60.174 61.300 -0.397 0.000 1.074 23 I CB 1.786 39.662 38.000 -0.207 0.000 1.228 23 I HN 0.756 nan 8.210 nan 0.000 0.436 24 A N 6.679 129.285 122.820 -0.356 0.000 2.331 24 A HA 0.880 5.275 4.320 0.125 0.000 0.320 24 A C -0.552 176.877 177.584 -0.258 0.000 1.138 24 A CA -0.551 51.299 52.037 -0.311 0.000 0.790 24 A CB 1.529 20.531 19.000 0.003 0.000 1.206 24 A HN 0.585 nan 8.150 nan 0.000 0.470 25 V N -0.367 119.333 119.914 -0.356 0.000 2.914 25 V HA 1.013 5.208 4.120 0.125 0.000 0.314 25 V C 0.009 175.818 176.094 -0.475 0.000 1.084 25 V CA -0.201 61.855 62.300 -0.405 0.000 0.963 25 V CB 1.655 33.216 31.823 -0.438 0.000 1.025 25 V HN 1.517 nan 8.190 nan 0.000 0.432 26 G N 1.564 109.919 108.800 -0.743 0.000 2.687 26 G HA2 0.692 4.727 3.960 0.125 0.000 0.301 26 G HA3 0.692 4.727 3.960 0.125 0.000 0.301 26 G C -1.932 172.580 174.900 -0.646 0.000 1.416 26 G CA -0.575 43.974 45.100 -0.918 0.000 1.005 26 G HN 0.696 nan 8.290 nan 0.000 0.509 27 Y N 0.662 120.986 120.300 0.041 0.000 2.468 27 Y HA 0.566 5.190 4.550 0.124 0.000 0.342 27 Y C 0.127 176.249 175.900 0.370 0.000 1.021 27 Y CA -1.010 57.275 58.100 0.310 0.000 1.079 27 Y CB 2.766 41.372 38.460 0.243 0.000 1.226 27 Y HN 0.335 nan 8.280 nan 0.000 0.460 28 V N 3.814 124.026 119.914 0.496 0.000 2.370 28 V HA 0.248 4.443 4.120 0.125 0.000 0.283 28 V C -0.213 176.085 176.094 0.340 0.000 1.023 28 V CA -0.626 61.834 62.300 0.267 0.000 0.857 28 V CB 0.697 32.532 31.823 0.020 0.000 0.985 28 V HN 0.975 nan 8.190 nan 0.000 0.443 29 D N 3.712 124.284 120.400 0.287 0.000 3.996 29 D HA -0.229 4.486 4.640 0.125 0.000 0.140 29 D C 0.439 176.884 176.300 0.242 0.000 0.829 29 D CA 1.827 55.980 54.000 0.254 0.000 1.111 29 D CB -0.427 40.562 40.800 0.316 0.000 0.516 29 D HN 0.734 nan 8.370 nan 0.000 0.517 30 D N 0.419 121.002 120.400 0.306 0.000 2.463 30 D HA 0.218 4.933 4.640 0.125 0.000 0.224 30 D C -0.397 176.277 176.300 0.623 0.000 1.174 30 D CA 0.330 54.528 54.000 0.330 0.000 0.829 30 D CB 0.376 41.306 40.800 0.216 0.000 0.993 30 D HN 0.019 nan 8.370 nan 0.000 0.497 31 T N 0.905 115.842 114.554 0.637 0.000 2.791 31 T HA 0.198 4.623 4.350 0.125 0.000 0.288 31 T C -0.135 174.903 174.700 0.563 0.000 0.999 31 T CA -0.574 61.868 62.100 0.570 0.000 0.952 31 T CB 2.150 71.316 68.868 0.496 0.000 0.938 31 T HN -0.023 nan 8.240 nan 0.000 0.444 32 Q N 2.799 122.816 119.800 0.362 0.000 2.313 32 Q HA 0.284 4.699 4.340 0.125 0.000 0.266 32 Q C -0.021 175.982 176.000 0.005 0.000 0.989 32 Q CA -0.089 55.664 55.803 -0.084 0.000 0.890 32 Q CB 0.308 28.859 28.738 -0.312 0.000 1.200 32 Q HN 0.799 nan 8.270 nan 0.000 0.396 33 F N 2.754 122.529 119.950 -0.291 0.000 2.778 33 F HA 0.326 4.927 4.527 0.124 0.000 0.314 33 F C -0.524 175.097 175.800 -0.297 0.000 1.073 33 F CA -0.315 57.437 58.000 -0.412 0.000 1.218 33 F CB 0.215 38.797 39.000 -0.696 0.000 1.037 33 F HN 0.220 nan 8.300 nan 0.000 0.594 34 V N 0.342 119.724 119.914 -0.886 0.000 3.159 34 V HA 0.835 5.030 4.120 0.125 0.000 0.308 34 V C -0.838 175.027 176.094 -0.381 0.000 1.190 34 V CA -1.234 60.767 62.300 -0.498 0.000 1.037 34 V CB 1.976 33.522 31.823 -0.460 0.000 1.060 34 V HN 0.559 nan 8.190 nan 0.000 0.437 35 R N 1.476 121.871 120.500 -0.174 0.000 2.739 35 R HA 0.826 5.241 4.340 0.125 0.000 0.271 35 R C -2.255 174.072 176.300 0.046 0.000 1.010 35 R CA -0.701 55.322 56.100 -0.129 0.000 0.897 35 R CB 2.289 32.486 30.300 -0.171 0.000 1.236 35 R HN 0.900 nan 8.270 nan 0.000 0.466 36 F N 1.561 121.449 119.950 -0.103 0.000 2.653 36 F HA 0.361 4.962 4.527 0.123 0.000 0.327 36 F C -1.750 174.023 175.800 -0.045 0.000 1.195 36 F CA -0.630 57.354 58.000 -0.027 0.000 0.993 36 F CB 2.057 41.103 39.000 0.077 0.000 1.259 36 F HN 0.667 nan 8.300 nan 0.000 0.478 37 D N 2.988 123.013 120.400 -0.625 0.000 2.308 37 D HA 0.211 4.926 4.640 0.125 0.000 0.242 37 D C 0.823 176.714 176.300 -0.682 0.000 1.059 37 D CA 0.017 53.733 54.000 -0.475 0.000 0.830 37 D CB 2.204 42.836 40.800 -0.279 0.000 1.161 37 D HN 0.541 nan 8.370 nan 0.000 0.494 38 S N 2.451 117.966 115.700 -0.307 0.000 2.447 38 S HA -0.148 4.397 4.470 0.125 0.000 0.233 38 S C 0.875 175.413 174.600 -0.103 0.000 1.006 38 S CA 0.776 58.914 58.200 -0.102 0.000 0.957 38 S CB 0.096 63.437 63.200 0.235 0.000 0.773 38 S HN 0.383 nan 8.310 nan 0.000 0.507 39 D N 1.786 122.117 120.400 -0.115 0.000 2.339 39 D HA 0.454 5.169 4.640 0.125 0.000 0.217 39 D C 0.645 176.875 176.300 -0.117 0.000 1.050 39 D CA 0.385 54.335 54.000 -0.083 0.000 0.856 39 D CB 0.313 41.081 40.800 -0.053 0.000 0.922 39 D HN 0.589 nan 8.370 nan 0.000 0.518 40 A N 0.346 123.053 122.820 -0.189 0.000 2.371 40 A HA 0.558 4.953 4.320 0.125 0.000 0.257 40 A C 1.629 179.127 177.584 -0.144 0.000 1.089 40 A CA 0.220 52.151 52.037 -0.177 0.000 0.794 40 A CB 0.705 19.564 19.000 -0.235 0.000 1.029 40 A HN 0.130 nan 8.150 nan 0.000 0.488 41 A N 1.585 124.342 122.820 -0.106 0.000 1.873 41 A HA -0.155 4.240 4.320 0.125 0.000 0.218 41 A C 2.553 180.095 177.584 -0.071 0.000 1.193 41 A CA 2.848 54.839 52.037 -0.076 0.000 0.629 41 A CB -1.392 17.570 19.000 -0.064 0.000 0.826 41 A HN 1.853 nan 8.150 nan 0.000 0.447 42 S N -1.976 113.672 115.700 -0.086 0.000 2.374 42 S HA -0.258 4.287 4.470 0.125 0.000 0.227 42 S C 0.980 175.567 174.600 -0.022 0.000 1.037 42 S CA 1.666 59.828 58.200 -0.063 0.000 1.024 42 S CB -0.422 62.726 63.200 -0.088 0.000 0.861 42 S HN 0.611 nan 8.310 nan 0.000 0.456 43 Q N 0.051 119.824 119.800 -0.046 0.000 2.494 43 Q HA -0.162 4.253 4.340 0.125 0.000 0.272 43 Q C -0.040 176.128 176.000 0.280 0.000 1.145 43 Q CA 1.226 57.081 55.803 0.086 0.000 0.943 43 Q CB -1.788 27.015 28.738 0.107 0.000 1.338 43 Q HN 0.879 nan 8.270 nan 0.000 0.492 44 R N -0.379 120.240 120.500 0.199 0.000 2.888 44 R HA 0.629 5.044 4.340 0.125 0.000 0.266 44 R C -0.252 176.259 176.300 0.350 0.000 1.020 44 R CA -1.047 55.202 56.100 0.247 0.000 0.963 44 R CB 0.988 31.319 30.300 0.051 0.000 1.197 44 R HN 0.092 nan 8.270 nan 0.000 0.481 45 M N 2.321 122.120 119.600 0.331 0.000 2.217 45 M HA 0.130 4.685 4.480 0.125 0.000 0.352 45 M C -1.039 175.271 176.300 0.017 0.000 1.376 45 M CA 1.001 56.481 55.300 0.300 0.000 1.107 45 M CB 0.604 33.421 32.600 0.361 0.000 1.723 45 M HN 0.414 nan 8.290 nan 0.000 0.461 46 E N 6.708 126.875 120.200 -0.055 0.000 2.221 46 E HA 0.583 5.008 4.350 0.125 0.000 0.268 46 E C -2.595 173.926 176.600 -0.132 0.000 0.933 46 E CA -2.169 54.057 56.400 -0.290 0.000 0.809 46 E CB 1.055 30.622 29.700 -0.222 0.000 1.190 46 E HN 0.468 nan 8.360 nan 0.000 0.406 47 P HA 0.234 nan 4.420 nan 0.000 0.278 47 P C -0.193 177.057 177.300 -0.083 0.000 1.258 47 P CA -0.430 62.726 63.100 0.093 0.000 0.811 47 P CB 1.260 33.081 31.700 0.202 0.000 1.063 48 R N -1.084 119.336 120.500 -0.133 0.000 2.532 48 R HA 0.378 4.793 4.340 0.125 0.000 0.312 48 R C 0.229 176.421 176.300 -0.180 0.000 0.923 48 R CA -0.071 55.936 56.100 -0.156 0.000 1.115 48 R CB 0.361 30.553 30.300 -0.180 0.000 1.703 48 R HN 0.545 nan 8.270 nan 0.000 0.498 49 A N 1.574 124.211 122.820 -0.305 0.000 2.337 49 A HA 0.654 5.049 4.320 0.125 0.000 0.331 49 A C -2.005 175.305 177.584 -0.458 0.000 1.137 49 A CA -1.397 50.351 52.037 -0.482 0.000 0.807 49 A CB 1.477 19.832 19.000 -1.075 0.000 1.250 49 A HN -0.199 nan 8.150 nan 0.000 0.468 50 P HA -0.097 nan 4.420 nan 0.000 0.219 50 P C 1.222 178.493 177.300 -0.048 0.000 1.150 50 P CA 1.195 64.240 63.100 -0.092 0.000 0.814 50 P CB -0.048 31.673 31.700 0.036 0.000 0.787 51 W N -1.410 119.915 121.300 0.041 0.000 2.699 51 W HA 0.161 4.895 4.660 0.124 0.000 0.249 51 W C 0.978 177.521 176.519 0.041 0.000 1.280 51 W CA -0.015 57.350 57.345 0.034 0.000 1.345 51 W CB -1.137 28.333 29.460 0.016 0.000 1.128 51 W HN -0.077 nan 8.180 nan 0.000 0.642 52 I N 1.067 121.503 120.570 -0.223 0.000 3.941 52 I HA 0.032 4.277 4.170 0.125 0.000 0.321 52 I C 2.192 178.314 176.117 0.008 0.000 1.284 52 I CA 0.502 61.710 61.300 -0.153 0.000 1.226 52 I CB -0.165 37.629 38.000 -0.343 0.000 1.045 52 I HN -0.187 nan 8.210 nan 0.000 0.420 53 E N 0.309 120.548 120.200 0.065 0.000 2.070 53 E HA -0.210 4.215 4.350 0.125 0.000 0.197 53 E C 0.400 177.133 176.600 0.221 0.000 1.004 53 E CA 0.964 57.476 56.400 0.187 0.000 0.805 53 E CB 0.022 29.776 29.700 0.090 0.000 0.744 53 E HN 0.337 nan 8.360 nan 0.000 0.451 54 Q N 0.544 120.418 119.800 0.125 0.000 2.681 54 Q HA 0.092 4.507 4.340 0.125 0.000 0.222 54 Q C -0.325 175.698 176.000 0.037 0.000 1.258 54 Q CA 0.329 56.196 55.803 0.107 0.000 1.014 54 Q CB 1.300 30.093 28.738 0.090 0.000 1.384 54 Q HN 0.115 nan 8.270 nan 0.000 0.570 55 E N 0.495 120.677 120.200 -0.030 0.000 2.641 55 E HA 0.297 4.722 4.350 0.125 0.000 0.224 55 E C 0.048 176.595 176.600 -0.088 0.000 0.951 55 E CA 0.389 56.654 56.400 -0.226 0.000 1.102 55 E CB 0.675 29.872 29.700 -0.840 0.000 1.091 55 E HN 0.659 nan 8.360 nan 0.000 0.507 56 G N 1.181 110.021 108.800 0.066 0.000 2.712 56 G HA2 -0.174 3.861 3.960 0.125 0.000 0.686 56 G HA3 -0.174 3.861 3.960 0.125 0.000 0.686 56 G C -1.858 173.200 174.900 0.263 0.000 1.321 56 G CA -0.358 44.837 45.100 0.158 0.000 0.813 56 G HN 0.013 nan 8.290 nan 0.000 0.599 57 P HA -0.076 nan 4.420 nan 0.000 0.217 57 P C 1.358 178.830 177.300 0.286 0.000 1.151 57 P CA 1.504 64.814 63.100 0.349 0.000 0.828 57 P CB 0.108 31.943 31.700 0.225 0.000 0.788 58 E N -0.327 119.996 120.200 0.205 0.000 2.097 58 E HA -0.228 4.197 4.350 0.125 0.000 0.196 58 E C 2.059 178.757 176.600 0.165 0.000 1.000 58 E CA 1.252 57.751 56.400 0.165 0.000 0.804 58 E CB -0.595 29.191 29.700 0.144 0.000 0.740 58 E HN 0.298 nan 8.360 nan 0.000 0.454 59 Y N -0.942 119.372 120.300 0.023 0.000 2.242 59 Y HA -0.196 4.429 4.550 0.125 0.000 0.291 59 Y C 1.986 177.823 175.900 -0.106 0.000 1.137 59 Y CA 1.797 59.844 58.100 -0.089 0.000 1.181 59 Y CB -0.567 37.767 38.460 -0.210 0.000 0.989 59 Y HN 0.051 nan 8.280 nan 0.000 0.527 60 W N 0.961 122.430 121.300 0.282 0.000 2.379 60 W HA -0.154 4.581 4.660 0.124 0.000 0.307 60 W C 2.049 178.582 176.519 0.025 0.000 1.200 60 W CA 0.863 58.303 57.345 0.158 0.000 1.297 60 W CB -0.250 29.320 29.460 0.183 0.000 1.140 60 W HN 0.067 nan 8.180 nan 0.000 0.507 61 D N -0.402 120.161 120.400 0.272 0.000 2.144 61 D HA -0.133 4.582 4.640 0.125 0.000 0.199 61 D C 2.311 178.646 176.300 0.058 0.000 0.984 61 D CA 1.735 55.824 54.000 0.148 0.000 0.834 61 D CB -1.188 39.687 40.800 0.125 0.000 0.955 61 D HN 0.199 nan 8.370 nan 0.000 0.465 62 G N 1.179 109.979 108.800 0.001 0.000 2.511 62 G HA2 -0.263 3.772 3.960 0.125 0.000 0.216 62 G HA3 -0.263 3.772 3.960 0.125 0.000 0.216 62 G C 1.500 176.322 174.900 -0.130 0.000 1.218 62 G CA 0.577 45.630 45.100 -0.079 0.000 0.788 62 G HN 0.142 nan 8.290 nan 0.000 0.560 63 E N 0.321 120.382 120.200 -0.233 0.000 2.110 63 E HA -0.095 4.330 4.350 0.125 0.000 0.193 63 E C 2.771 179.327 176.600 -0.073 0.000 0.988 63 E CA 1.416 57.688 56.400 -0.214 0.000 0.804 63 E CB -0.709 28.805 29.700 -0.310 0.000 0.745 63 E HN 0.362 nan 8.360 nan 0.000 0.458 64 T N 0.888 115.453 114.554 0.019 0.000 2.737 64 T HA -0.113 4.312 4.350 0.125 0.000 0.265 64 T C 1.975 176.633 174.700 -0.069 0.000 1.038 64 T CA 1.047 63.153 62.100 0.009 0.000 1.144 64 T CB -0.086 68.843 68.868 0.101 0.000 0.866 64 T HN 0.111 nan 8.240 nan 0.000 0.434 65 R N 1.197 121.676 120.500 -0.035 0.000 2.096 65 R HA -0.086 4.329 4.340 0.125 0.000 0.235 65 R C 2.451 178.715 176.300 -0.059 0.000 1.127 65 R CA 1.314 57.391 56.100 -0.039 0.000 0.968 65 R CB -0.011 30.279 30.300 -0.017 0.000 0.861 65 R HN 0.456 nan 8.270 nan 0.000 0.440 66 K N -0.438 119.924 120.400 -0.064 0.000 2.314 66 K HA 0.006 4.401 4.320 0.125 0.000 0.198 66 K C 1.789 178.392 176.600 0.005 0.000 1.045 66 K CA 0.731 57.007 56.287 -0.018 0.000 0.988 66 K CB 0.023 32.510 32.500 -0.021 0.000 0.783 66 K HN 0.070 nan 8.250 nan 0.000 0.484 67 V N 1.921 121.746 119.914 -0.150 0.000 2.591 67 V HA -0.118 4.077 4.120 0.125 0.000 0.249 67 V C 1.869 177.778 176.094 -0.309 0.000 1.053 67 V CA 1.440 63.603 62.300 -0.228 0.000 1.068 67 V CB -0.253 31.387 31.823 -0.304 0.000 0.689 67 V HN 0.293 nan 8.190 nan 0.000 0.462 68 K N 0.214 120.413 120.400 -0.335 0.000 2.097 68 K HA -0.038 4.357 4.320 0.125 0.000 0.205 68 K C 2.277 178.755 176.600 -0.205 0.000 1.050 68 K CA 1.343 57.447 56.287 -0.304 0.000 0.938 68 K CB -0.392 32.002 32.500 -0.177 0.000 0.718 68 K HN 0.570 nan 8.250 nan 0.000 0.442 69 A N 1.137 123.888 122.820 -0.115 0.000 1.877 69 A HA -0.203 4.192 4.320 0.125 0.000 0.216 69 A C 1.719 179.224 177.584 -0.131 0.000 1.186 69 A CA 1.613 53.591 52.037 -0.098 0.000 0.620 69 A CB -0.793 18.167 19.000 -0.067 0.000 0.822 69 A HN 0.273 nan 8.150 nan 0.000 0.443 70 H N -0.385 118.540 119.070 -0.242 0.000 2.353 70 H HA -0.114 4.516 4.556 0.124 0.000 0.298 70 H C 2.648 177.692 175.328 -0.472 0.000 1.103 70 H CA 1.744 57.646 56.048 -0.244 0.000 1.293 70 H CB -0.344 29.247 29.762 -0.286 0.000 1.372 70 H HN 0.537 nan 8.280 nan 0.000 0.501 71 S N -0.278 114.932 115.700 -0.816 0.000 2.359 71 S HA -0.279 4.266 4.470 0.125 0.000 0.222 71 S C 2.221 176.530 174.600 -0.484 0.000 1.038 71 S CA 1.788 59.193 58.200 -1.324 0.000 1.051 71 S CB -0.236 62.447 63.200 -0.862 0.000 0.944 71 S HN 0.516 nan 8.310 nan 0.000 0.433 72 Q N -0.003 119.636 119.800 -0.268 0.000 2.084 72 Q HA -0.116 4.299 4.340 0.125 0.000 0.202 72 Q C 2.166 178.118 176.000 -0.080 0.000 0.978 72 Q CA 2.059 57.786 55.803 -0.127 0.000 0.844 72 Q CB -0.943 27.737 28.738 -0.097 0.000 0.898 72 Q HN 0.625 nan 8.270 nan 0.000 0.426 73 T N 0.581 115.085 114.554 -0.084 0.000 2.635 73 T HA -0.180 4.245 4.350 0.125 0.000 0.267 73 T C 1.562 176.260 174.700 -0.004 0.000 1.040 73 T CA 1.513 63.581 62.100 -0.053 0.000 1.156 73 T CB -0.442 68.378 68.868 -0.080 0.000 0.863 73 T HN 0.494 nan 8.240 nan 0.000 0.430 74 H N 0.147 119.190 119.070 -0.045 0.000 2.489 74 H HA 0.004 4.634 4.556 0.124 0.000 0.293 74 H C 2.631 177.988 175.328 0.049 0.000 1.066 74 H CA 1.041 57.132 56.048 0.073 0.000 1.305 74 H CB 0.090 29.965 29.762 0.189 0.000 1.386 74 H HN 0.227 nan 8.280 nan 0.000 0.551 75 R N 0.639 121.196 120.500 0.096 0.000 2.062 75 R HA -0.100 4.315 4.340 0.125 0.000 0.231 75 R C 2.373 178.688 176.300 0.025 0.000 1.136 75 R CA 1.133 57.270 56.100 0.060 0.000 0.948 75 R CB -0.257 30.054 30.300 0.018 0.000 0.845 75 R HN -0.007 nan 8.270 nan 0.000 0.430 76 V N 1.755 121.661 119.914 -0.013 0.000 2.255 76 V HA -0.300 3.895 4.120 0.125 0.000 0.247 76 V C 1.698 177.745 176.094 -0.078 0.000 1.051 76 V CA 2.253 64.523 62.300 -0.048 0.000 1.018 76 V CB -0.572 31.213 31.823 -0.063 0.000 0.641 76 V HN 0.427 nan 8.190 nan 0.000 0.445 77 D N -0.103 120.250 120.400 -0.079 0.000 2.149 77 D HA -0.199 4.516 4.640 0.125 0.000 0.194 77 D C 2.094 178.322 176.300 -0.119 0.000 1.001 77 D CA 1.342 55.261 54.000 -0.135 0.000 0.849 77 D CB -0.363 40.355 40.800 -0.137 0.000 0.939 77 D HN 0.356 nan 8.370 nan 0.000 0.449 78 L N 0.281 121.504 121.223 -0.000 0.000 2.042 78 L HA -0.123 4.292 4.340 0.125 0.000 0.210 78 L C 2.554 179.401 176.870 -0.038 0.000 1.076 78 L CA 1.501 56.373 54.840 0.054 0.000 0.749 78 L CB -0.658 41.483 42.059 0.136 0.000 0.893 78 L HN 0.118 nan 8.230 nan 0.000 0.432 79 G N -1.002 107.758 108.800 -0.065 0.000 2.418 79 G HA2 -0.231 3.804 3.960 0.125 0.000 0.217 79 G HA3 -0.231 3.804 3.960 0.125 0.000 0.217 79 G C 1.526 176.299 174.900 -0.211 0.000 1.158 79 G CA 1.192 46.232 45.100 -0.100 0.000 0.771 79 G HN 0.309 nan 8.290 nan 0.000 0.545 80 T N 1.647 116.018 114.554 -0.305 0.000 2.635 80 T HA -0.130 4.295 4.350 0.125 0.000 0.267 80 T C 2.399 176.638 174.700 -0.768 0.000 1.040 80 T CA 1.314 63.079 62.100 -0.559 0.000 1.156 80 T CB -0.315 68.192 68.868 -0.601 0.000 0.863 80 T HN 0.159 nan 8.240 nan 0.000 0.430 81 L N 0.177 121.034 121.223 -0.609 0.000 2.217 81 L HA 0.065 4.480 4.340 0.125 0.000 0.211 81 L C 2.828 179.525 176.870 -0.288 0.000 1.107 81 L CA 0.892 55.396 54.840 -0.561 0.000 0.783 81 L CB -0.446 41.106 42.059 -0.846 0.000 0.919 81 L HN 0.112 nan 8.230 nan 0.000 0.442 82 R N 0.204 120.570 120.500 -0.222 0.000 2.120 82 R HA -0.132 4.283 4.340 0.125 0.000 0.234 82 R C 2.175 178.429 176.300 -0.076 0.000 1.123 82 R CA 1.264 57.301 56.100 -0.104 0.000 0.975 82 R CB -0.311 29.953 30.300 -0.060 0.000 0.866 82 R HN 0.432 nan 8.270 nan 0.000 0.446 83 G N -0.197 108.504 108.800 -0.166 0.000 2.454 83 G HA2 -0.253 3.782 3.960 0.125 0.000 0.214 83 G HA3 -0.253 3.782 3.960 0.125 0.000 0.214 83 G C 0.881 175.748 174.900 -0.056 0.000 1.217 83 G CA 0.432 45.454 45.100 -0.130 0.000 0.799 83 G HN 0.249 nan 8.290 nan 0.000 0.538 84 Y N 0.177 120.341 120.300 -0.227 0.000 2.181 84 Y HA -0.148 4.473 4.550 0.117 0.000 0.284 84 Y C 2.275 177.914 175.900 -0.435 0.000 1.179 84 Y CA 0.565 58.436 58.100 -0.382 0.000 1.179 84 Y CB -0.930 37.182 38.460 -0.580 0.000 0.973 84 Y HN 0.374 nan 8.280 nan 0.000 0.519 85 Y N -0.654 119.674 120.300 0.046 0.000 2.457 85 Y HA 0.125 4.740 4.550 0.109 0.000 0.263 85 Y C 0.835 176.751 175.900 0.027 0.000 1.164 85 Y CA -0.136 57.984 58.100 0.033 0.000 1.274 85 Y CB -0.103 38.374 38.460 0.028 0.000 1.097 85 Y HN 0.028 nan 8.280 nan 0.000 0.523 86 N N 2.164 120.927 118.700 0.105 0.000 2.667 86 N HA -0.241 4.574 4.740 0.125 0.000 0.263 86 N C -1.076 174.492 175.510 0.097 0.000 1.038 86 N CA 0.650 53.746 53.050 0.076 0.000 0.749 86 N CB -0.856 37.669 38.487 0.063 0.000 0.892 86 N HN 0.520 nan 8.380 nan 0.000 0.546 87 Q N -0.169 119.685 119.800 0.090 0.000 2.351 87 Q HA 0.535 4.950 4.340 0.125 0.000 0.273 87 Q C -0.043 176.017 176.000 0.100 0.000 1.077 87 Q CA -0.830 55.036 55.803 0.105 0.000 0.843 87 Q CB 1.336 30.127 28.738 0.088 0.000 1.367 87 Q HN 0.531 nan 8.270 nan 0.000 0.449 88 S N -0.114 115.661 115.700 0.124 0.000 2.576 88 S HA 0.015 4.560 4.470 0.125 0.000 0.276 88 S C 0.480 175.161 174.600 0.135 0.000 1.339 88 S CA -0.524 57.740 58.200 0.106 0.000 1.039 88 S CB 0.491 63.743 63.200 0.087 0.000 0.902 88 S HN 0.736 nan 8.310 nan 0.000 0.516 89 E N 0.676 120.932 120.200 0.093 0.000 2.416 89 E HA 0.231 4.656 4.350 0.125 0.000 0.189 89 E C 1.088 177.737 176.600 0.083 0.000 1.091 89 E CA 0.290 56.745 56.400 0.093 0.000 0.889 89 E CB -0.267 29.468 29.700 0.058 0.000 1.015 89 E HN 0.728 nan 8.360 nan 0.000 0.479 90 A N 1.196 124.064 122.820 0.080 0.000 2.035 90 A HA 0.310 4.705 4.320 0.125 0.000 0.208 90 A C 1.391 178.989 177.584 0.023 0.000 1.206 90 A CA 0.461 52.526 52.037 0.046 0.000 0.773 90 A CB 0.084 19.106 19.000 0.037 0.000 0.878 90 A HN 0.314 nan 8.150 nan 0.000 0.469 91 G N -0.714 108.102 108.800 0.026 0.000 2.528 91 G HA2 0.439 4.474 3.960 0.125 0.000 0.289 91 G HA3 0.439 4.474 3.960 0.125 0.000 0.289 91 G C -0.258 174.506 174.900 -0.227 0.000 1.192 91 G CA 0.114 45.148 45.100 -0.109 0.000 0.921 91 G HN 0.187 nan 8.290 nan 0.000 0.512 92 S N -0.806 114.685 115.700 -0.348 0.000 2.541 92 S HA 0.625 5.170 4.470 0.125 0.000 0.283 92 S C -0.776 173.479 174.600 -0.576 0.000 1.196 92 S CA -0.579 57.447 58.200 -0.290 0.000 1.062 92 S CB 0.454 63.567 63.200 -0.144 0.000 1.009 92 S HN 0.605 nan 8.310 nan 0.000 0.502 93 H N 0.292 119.352 119.070 -0.016 0.000 2.928 93 H HA 0.485 5.114 4.556 0.122 0.000 0.371 93 H C -0.779 174.511 175.328 -0.065 0.000 1.186 93 H CA -0.692 55.295 56.048 -0.103 0.000 1.134 93 H CB 1.956 31.677 29.762 -0.069 0.000 1.824 93 H HN 0.450 nan 8.280 nan 0.000 0.554 94 T N 1.889 116.421 114.554 -0.037 0.000 2.807 94 T HA 0.450 4.875 4.350 0.125 0.000 0.279 94 T C -0.703 174.069 174.700 0.119 0.000 0.993 94 T CA -0.722 61.404 62.100 0.044 0.000 0.970 94 T CB 1.163 70.037 68.868 0.012 0.000 0.950 94 T HN 0.201 nan 8.240 nan 0.000 0.441 95 V N 4.320 124.395 119.914 0.268 0.000 2.409 95 V HA 0.431 4.626 4.120 0.125 0.000 0.291 95 V C -0.346 175.980 176.094 0.387 0.000 1.020 95 V CA -0.776 61.757 62.300 0.387 0.000 0.848 95 V CB 1.472 33.579 31.823 0.474 0.000 0.990 95 V HN 0.836 nan 8.190 nan 0.000 0.430 96 Q N 4.454 124.460 119.800 0.343 0.000 2.365 96 Q HA 0.744 5.159 4.340 0.125 0.000 0.269 96 Q C -0.706 175.426 176.000 0.219 0.000 1.061 96 Q CA -0.818 55.153 55.803 0.280 0.000 0.816 96 Q CB 3.207 32.069 28.738 0.207 0.000 1.325 96 Q HN 0.671 nan 8.270 nan 0.000 0.446 97 R N 2.391 123.000 120.500 0.181 0.000 2.604 97 R HA 0.590 5.005 4.340 0.125 0.000 0.281 97 R C -1.739 174.618 176.300 0.096 0.000 1.020 97 R CA -0.573 55.496 56.100 -0.052 0.000 0.899 97 R CB 1.825 32.016 30.300 -0.182 0.000 1.205 97 R HN 0.640 nan 8.270 nan 0.000 0.450 98 M N 5.125 124.706 119.600 -0.032 0.000 2.386 98 M HA 0.368 4.923 4.480 0.125 0.000 0.293 98 M C -2.108 174.206 176.300 0.023 0.000 1.120 98 M CA -0.654 54.554 55.300 -0.153 0.000 0.909 98 M CB 1.913 34.344 32.600 -0.282 0.000 1.661 98 M HN 0.738 nan 8.290 nan 0.000 0.452 99 Y N 1.554 121.897 120.300 0.071 0.000 2.597 99 Y HA 0.932 5.555 4.550 0.121 0.000 0.340 99 Y C -0.590 175.500 175.900 0.316 0.000 1.097 99 Y CA -0.528 57.718 58.100 0.243 0.000 1.037 99 Y CB 1.308 39.943 38.460 0.292 0.000 1.305 99 Y HN 0.897 nan 8.280 nan 0.000 0.463 100 G N -0.457 108.572 108.800 0.380 0.000 2.340 100 G HA2 0.491 4.526 3.960 0.125 0.000 0.299 100 G HA3 0.491 4.526 3.960 0.125 0.000 0.299 100 G C -1.700 173.037 174.900 -0.271 0.000 1.291 100 G CA -0.445 44.790 45.100 0.224 0.000 0.841 100 G HN 1.547 nan 8.290 nan 0.000 0.500 101 c N -0.665 117.900 118.600 -0.058 0.000 2.802 101 c HA 0.901 5.546 4.570 0.125 0.000 0.307 101 c C -1.087 173.016 174.090 0.022 0.000 1.222 101 c CA -1.235 55.063 56.329 -0.052 0.000 1.580 101 c CB 1.736 44.397 42.510 0.252 0.000 2.119 101 c HN 0.682 nan 8.230 nan 0.000 0.479 102 D N 1.017 121.393 120.400 -0.040 0.000 2.198 102 D HA 0.679 5.394 4.640 0.125 0.000 0.247 102 D C -0.231 176.023 176.300 -0.076 0.000 1.010 102 D CA -0.018 53.986 54.000 0.006 0.000 0.880 102 D CB 2.170 42.994 40.800 0.040 0.000 1.209 102 D HN 0.846 nan 8.370 nan 0.000 0.451 103 V N -1.668 118.243 119.914 -0.005 0.000 2.914 103 V HA 0.920 5.115 4.120 0.125 0.000 0.314 103 V C 0.554 176.678 176.094 0.050 0.000 1.084 103 V CA -0.882 61.428 62.300 0.016 0.000 0.963 103 V CB 1.506 33.342 31.823 0.021 0.000 1.025 103 V HN 0.523 nan 8.190 nan 0.000 0.432 104 G N 1.086 109.936 108.800 0.084 0.000 2.510 104 G HA2 0.416 4.451 3.960 0.125 0.000 0.280 104 G HA3 0.416 4.451 3.960 0.125 0.000 0.280 104 G C 0.807 175.832 174.900 0.207 0.000 1.386 104 G CA 0.155 45.312 45.100 0.094 0.000 1.047 104 G HN 0.926 nan 8.290 nan 0.000 0.527 105 S N 0.460 116.251 115.700 0.151 0.000 2.399 105 S HA -0.131 4.413 4.470 0.125 0.000 0.231 105 S C 1.828 176.548 174.600 0.200 0.000 1.022 105 S CA 1.611 59.918 58.200 0.179 0.000 0.983 105 S CB -0.203 63.041 63.200 0.073 0.000 0.803 105 S HN 0.790 nan 8.310 nan 0.000 0.480 106 D N -0.944 119.551 120.400 0.159 0.000 2.349 106 D HA -0.118 4.597 4.640 0.125 0.000 0.224 106 D C -0.236 176.224 176.300 0.266 0.000 1.029 106 D CA -0.031 54.035 54.000 0.111 0.000 0.879 106 D CB -0.516 40.330 40.800 0.076 0.000 0.906 106 D HN 0.396 nan 8.370 nan 0.000 0.528 107 W N 0.731 122.064 121.300 0.054 0.000 3.834 107 W HA -0.233 4.503 4.660 0.126 0.000 0.320 107 W C -0.113 176.442 176.519 0.059 0.000 1.201 107 W CA -0.503 56.879 57.345 0.061 0.000 0.701 107 W CB -2.339 27.142 29.460 0.036 0.000 2.264 107 W HN 0.066 nan 8.180 nan 0.000 1.413 108 R N 0.003 120.651 120.500 0.247 0.000 2.536 108 R HA 0.399 4.814 4.340 0.125 0.000 0.279 108 R C 0.303 176.714 176.300 0.185 0.000 1.001 108 R CA -1.234 54.979 56.100 0.188 0.000 1.027 108 R CB 0.506 30.892 30.300 0.143 0.000 1.096 108 R HN -0.177 nan 8.270 nan 0.000 0.502 109 F N 1.740 121.716 119.950 0.044 0.000 2.635 109 F HA -0.169 4.432 4.527 0.123 0.000 0.379 109 F C 0.707 176.529 175.800 0.036 0.000 1.094 109 F CA 0.479 58.494 58.000 0.026 0.000 1.300 109 F CB 0.443 39.448 39.000 0.009 0.000 1.035 109 F HN 0.370 nan 8.300 nan 0.000 0.581 110 L N 4.972 125.759 121.223 -0.726 0.000 2.777 110 L HA 0.402 4.817 4.340 0.125 0.000 0.172 110 L C 0.106 176.503 176.870 -0.788 0.000 1.179 110 L CA 0.896 55.426 54.840 -0.517 0.000 0.859 110 L CB -0.242 41.656 42.059 -0.267 0.000 1.269 110 L HN 0.762 nan 8.230 nan 0.000 0.511 111 R N -1.651 118.253 120.500 -0.992 0.000 2.733 111 R HA 0.674 5.089 4.340 0.125 0.000 0.272 111 R C -1.032 175.013 176.300 -0.424 0.000 1.029 111 R CA -0.546 55.177 56.100 -0.629 0.000 0.888 111 R CB 0.899 31.119 30.300 -0.134 0.000 1.251 111 R HN 0.114 nan 8.270 nan 0.000 0.464 112 G N 0.322 109.135 108.800 0.023 0.000 2.642 112 G HA2 0.724 4.759 3.960 0.125 0.000 0.293 112 G HA3 0.724 4.759 3.960 0.125 0.000 0.293 112 G C -1.866 173.031 174.900 -0.005 0.000 1.341 112 G CA -0.898 44.170 45.100 -0.054 0.000 0.916 112 G HN 0.592 nan 8.290 nan 0.000 0.474 113 Y N -1.129 119.323 120.300 0.254 0.000 2.581 113 Y HA 0.796 5.421 4.550 0.125 0.000 0.337 113 Y C -0.977 175.132 175.900 0.348 0.000 1.108 113 Y CA -1.535 56.700 58.100 0.226 0.000 1.033 113 Y CB 1.969 40.522 38.460 0.155 0.000 1.318 113 Y HN 0.746 nan 8.280 nan 0.000 0.459 114 H N 1.864 121.175 119.070 0.401 0.000 3.235 114 H HA 0.371 5.000 4.556 0.122 0.000 0.324 114 H C -2.086 173.514 175.328 0.453 0.000 1.059 114 H CA -0.471 55.830 56.048 0.422 0.000 1.497 114 H CB 1.563 31.528 29.762 0.338 0.000 1.986 114 H HN 1.004 nan 8.280 nan 0.000 0.444 115 Q N 4.053 124.033 119.800 0.300 0.000 2.379 115 Q HA 0.362 4.777 4.340 0.125 0.000 0.278 115 Q C -1.451 174.719 176.000 0.283 0.000 1.068 115 Q CA -0.998 55.044 55.803 0.399 0.000 0.816 115 Q CB 3.100 32.012 28.738 0.289 0.000 1.387 115 Q HN 0.389 nan 8.270 nan 0.000 0.413 116 Y N 0.022 120.565 120.300 0.405 0.000 2.549 116 Y HA 0.765 5.382 4.550 0.112 0.000 0.339 116 Y C -0.527 175.583 175.900 0.350 0.000 1.053 116 Y CA -0.718 57.608 58.100 0.378 0.000 1.105 116 Y CB 2.474 41.187 38.460 0.421 0.000 1.258 116 Y HN 0.743 nan 8.280 nan 0.000 0.478 117 A N 2.009 125.107 122.820 0.464 0.000 2.429 117 A HA 0.482 4.877 4.320 0.125 0.000 0.289 117 A C -2.359 175.433 177.584 0.346 0.000 1.043 117 A CA -0.552 51.709 52.037 0.373 0.000 0.722 117 A CB 0.424 19.578 19.000 0.257 0.000 1.243 117 A HN 0.608 nan 8.150 nan 0.000 0.415 118 Y N 2.446 122.844 120.300 0.164 0.000 2.327 118 Y HA 0.367 4.972 4.550 0.092 0.000 0.336 118 Y C 0.177 176.107 175.900 0.050 0.000 1.035 118 Y CA -0.258 57.874 58.100 0.054 0.000 1.165 118 Y CB 0.558 38.982 38.460 -0.059 0.000 1.181 118 Y HN 0.871 nan 8.280 nan 0.000 0.494 119 D N 4.552 124.733 120.400 -0.366 0.000 2.689 119 D HA -0.184 4.531 4.640 0.125 0.000 0.237 119 D C 1.050 177.299 176.300 -0.085 0.000 1.148 119 D CA 1.575 55.401 54.000 -0.291 0.000 0.656 119 D CB -1.187 39.357 40.800 -0.427 0.000 1.050 119 D HN 1.181 nan 8.370 nan 0.000 0.426 120 G N -0.082 108.717 108.800 -0.002 0.000 2.179 120 G HA2 -0.359 3.676 3.960 0.125 0.000 0.257 120 G HA3 -0.359 3.676 3.960 0.125 0.000 0.257 120 G C 0.239 175.177 174.900 0.064 0.000 1.010 120 G CA 0.996 46.118 45.100 0.037 0.000 0.736 120 G HN 0.661 nan 8.290 nan 0.000 0.513 121 K N -0.003 120.455 120.400 0.097 0.000 2.469 121 K HA 0.438 4.833 4.320 0.125 0.000 0.254 121 K C -0.957 175.765 176.600 0.203 0.000 0.939 121 K CA -0.993 55.369 56.287 0.125 0.000 0.812 121 K CB 1.187 33.746 32.500 0.098 0.000 1.301 121 K HN -0.048 nan 8.250 nan 0.000 0.433 122 D N 2.441 122.955 120.400 0.191 0.000 2.525 122 D HA -0.039 4.676 4.640 0.125 0.000 0.235 122 D C -0.090 176.397 176.300 0.312 0.000 1.137 122 D CA 0.677 54.818 54.000 0.235 0.000 0.868 122 D CB 0.443 41.346 40.800 0.171 0.000 1.180 122 D HN 0.473 nan 8.370 nan 0.000 0.465 123 Y N 2.372 122.806 120.300 0.224 0.000 2.886 123 Y HA 0.408 5.013 4.550 0.091 0.000 0.244 123 Y C 0.002 176.001 175.900 0.164 0.000 1.017 123 Y CA -0.036 58.186 58.100 0.203 0.000 1.389 123 Y CB 0.719 39.324 38.460 0.241 0.000 1.477 123 Y HN 0.421 nan 8.280 nan 0.000 0.466 124 I N 0.694 121.458 120.570 0.322 0.000 2.841 124 I HA 0.656 4.901 4.170 0.125 0.000 0.298 124 I C -1.938 174.508 176.117 0.549 0.000 1.304 124 I CA -0.998 60.463 61.300 0.268 0.000 1.019 124 I CB 2.115 40.148 38.000 0.054 0.000 1.282 124 I HN 0.159 nan 8.210 nan 0.000 0.432 125 A N 6.117 129.273 122.820 0.560 0.000 2.488 125 A HA 0.640 5.035 4.320 0.125 0.000 0.298 125 A C -1.690 176.137 177.584 0.406 0.000 1.044 125 A CA -0.503 51.855 52.037 0.535 0.000 0.693 125 A CB 1.642 20.842 19.000 0.333 0.000 1.272 125 A HN 0.611 nan 8.150 nan 0.000 0.402 126 L N 1.587 122.914 121.223 0.173 0.000 2.453 126 L HA 0.319 4.734 4.340 0.125 0.000 0.272 126 L C 0.415 177.234 176.870 -0.084 0.000 1.182 126 L CA 0.795 55.427 54.840 -0.346 0.000 0.858 126 L CB 0.254 42.068 42.059 -0.408 0.000 1.120 126 L HN 0.718 nan 8.230 nan 0.000 0.474 127 K N 3.207 123.521 120.400 -0.142 0.000 2.090 127 K HA 0.190 4.585 4.320 0.125 0.000 0.249 127 K C 0.990 177.586 176.600 -0.006 0.000 0.995 127 K CA -0.577 55.694 56.287 -0.027 0.000 0.914 127 K CB 0.766 33.255 32.500 -0.019 0.000 1.057 127 K HN 0.605 nan 8.250 nan 0.000 0.462 128 E N 1.239 121.459 120.200 0.035 0.000 2.164 128 E HA -0.312 4.112 4.350 0.125 0.000 0.206 128 E C 1.006 177.635 176.600 0.047 0.000 1.032 128 E CA 2.375 58.806 56.400 0.053 0.000 0.832 128 E CB -0.135 29.592 29.700 0.045 0.000 0.742 128 E HN 0.637 nan 8.360 nan 0.000 0.460 129 D N -0.117 120.295 120.400 0.020 0.000 2.371 129 D HA -0.098 4.617 4.640 0.125 0.000 0.221 129 D C 0.634 176.934 176.300 0.000 0.000 0.986 129 D CA 0.293 54.305 54.000 0.019 0.000 0.899 129 D CB -0.312 40.492 40.800 0.008 0.000 0.902 129 D HN 0.200 nan 8.370 nan 0.000 0.530 130 L N -1.223 119.979 121.223 -0.035 0.000 3.717 130 L HA -0.299 4.116 4.340 0.125 0.000 0.414 130 L C 0.699 177.490 176.870 -0.131 0.000 1.228 130 L CA 0.406 55.196 54.840 -0.083 0.000 0.918 130 L CB -1.600 40.458 42.059 -0.001 0.000 1.865 130 L HN 0.300 nan 8.230 nan 0.000 0.922 131 R N -1.582 118.819 120.500 -0.164 0.000 2.636 131 R HA 0.140 4.555 4.340 0.125 0.000 0.259 131 R C 0.429 176.642 176.300 -0.146 0.000 0.970 131 R CA 0.695 56.725 56.100 -0.117 0.000 1.107 131 R CB 0.984 31.269 30.300 -0.026 0.000 1.687 131 R HN 0.412 nan 8.270 nan 0.000 0.527 132 S N -0.616 114.953 115.700 -0.218 0.000 2.566 132 S HA 0.613 5.158 4.470 0.125 0.000 0.298 132 S C -0.978 173.464 174.600 -0.262 0.000 1.083 132 S CA -0.806 57.322 58.200 -0.121 0.000 0.978 132 S CB 1.525 64.721 63.200 -0.007 0.000 1.073 132 S HN 0.164 nan 8.310 nan 0.000 0.491 133 W N 0.404 121.758 121.300 0.089 0.000 2.647 133 W HA 0.598 5.326 4.660 0.113 0.000 0.353 133 W C -0.300 176.253 176.519 0.055 0.000 1.080 133 W CA -0.626 56.779 57.345 0.101 0.000 1.208 133 W CB 1.918 31.444 29.460 0.110 0.000 1.396 133 W HN 0.559 nan 8.180 nan 0.000 0.573 134 T N 2.341 117.088 114.554 0.321 0.000 2.912 134 T HA 0.565 4.990 4.350 0.125 0.000 0.326 134 T C -0.326 174.441 174.700 0.111 0.000 1.080 134 T CA -0.487 61.714 62.100 0.170 0.000 1.000 134 T CB 0.416 69.366 68.868 0.137 0.000 1.008 134 T HN 0.489 nan 8.240 nan 0.000 0.473 135 A N 2.191 125.012 122.820 0.001 0.000 2.328 135 A HA 0.724 5.119 4.320 0.125 0.000 0.284 135 A C 1.320 178.840 177.584 -0.107 0.000 1.160 135 A CA -0.464 51.486 52.037 -0.146 0.000 0.818 135 A CB 0.363 19.206 19.000 -0.261 0.000 1.087 135 A HN 0.935 nan 8.150 nan 0.000 0.504 136 A N 2.130 124.879 122.820 -0.119 0.000 2.081 136 A HA 0.361 4.756 4.320 0.125 0.000 0.214 136 A C 0.671 178.235 177.584 -0.034 0.000 1.158 136 A CA 1.405 53.424 52.037 -0.031 0.000 0.724 136 A CB -0.192 18.831 19.000 0.038 0.000 0.826 136 A HN 0.920 nan 8.150 nan 0.000 0.463 137 D N -4.226 116.115 120.400 -0.098 0.000 2.812 137 D HA 0.314 5.029 4.640 0.125 0.000 0.318 137 D C 0.464 176.666 176.300 -0.163 0.000 1.234 137 D CA -0.607 53.356 54.000 -0.062 0.000 0.989 137 D CB -0.061 40.777 40.800 0.062 0.000 1.442 137 D HN -0.174 nan 8.370 nan 0.000 0.537 138 M N 0.412 119.927 119.600 -0.142 0.000 2.117 138 M HA 0.140 4.695 4.480 0.125 0.000 0.262 138 M C 1.901 177.983 176.300 -0.364 0.000 1.065 138 M CA 2.413 57.582 55.300 -0.219 0.000 1.114 138 M CB -0.845 31.654 32.600 -0.168 0.000 1.361 138 M HN 0.614 nan 8.290 nan 0.000 0.408 139 A N -0.549 122.025 122.820 -0.409 0.000 1.933 139 A HA -0.020 4.375 4.320 0.125 0.000 0.218 139 A C 2.316 179.546 177.584 -0.590 0.000 1.175 139 A CA 1.968 53.639 52.037 -0.609 0.000 0.628 139 A CB -1.331 17.314 19.000 -0.593 0.000 0.814 139 A HN 0.576 nan 8.150 nan 0.000 0.444 140 A N -1.183 121.226 122.820 -0.684 0.000 1.972 140 A HA -0.171 4.224 4.320 0.125 0.000 0.219 140 A C 2.103 179.270 177.584 -0.694 0.000 1.169 140 A CA 1.548 52.940 52.037 -1.075 0.000 0.635 140 A CB -0.433 17.903 19.000 -1.105 0.000 0.810 140 A HN 0.521 nan 8.150 nan 0.000 0.446 141 Q N -0.386 119.082 119.800 -0.554 0.000 2.096 141 Q HA -0.148 4.267 4.340 0.125 0.000 0.204 141 Q C 2.229 177.792 176.000 -0.729 0.000 0.982 141 Q CA 2.122 57.581 55.803 -0.574 0.000 0.850 141 Q CB -0.988 27.480 28.738 -0.451 0.000 0.901 141 Q HN 0.690 nan 8.270 nan 0.000 0.422 142 T N 0.929 115.114 114.554 -0.616 0.000 2.652 142 T HA -0.135 4.290 4.350 0.125 0.000 0.267 142 T C 1.948 176.351 174.700 -0.495 0.000 1.039 142 T CA 1.998 63.784 62.100 -0.524 0.000 1.153 142 T CB -0.517 67.953 68.868 -0.663 0.000 0.863 142 T HN 0.362 nan 8.240 nan 0.000 0.428 143 T N 1.790 115.998 114.554 -0.577 0.000 2.699 143 T HA -0.148 4.277 4.350 0.125 0.000 0.268 143 T C 1.924 176.099 174.700 -0.874 0.000 1.036 143 T CA 1.489 63.145 62.100 -0.739 0.000 1.147 143 T CB -0.228 68.157 68.868 -0.805 0.000 0.862 143 T HN 0.454 nan 8.240 nan 0.000 0.446 144 K N 0.342 120.313 120.400 -0.715 0.000 2.057 144 K HA -0.163 4.232 4.320 0.125 0.000 0.207 144 K C 2.059 178.481 176.600 -0.297 0.000 1.049 144 K CA 1.498 57.452 56.287 -0.555 0.000 0.931 144 K CB -0.216 32.042 32.500 -0.403 0.000 0.714 144 K HN 0.579 nan 8.250 nan 0.000 0.440 145 H N -0.259 118.665 119.070 -0.244 0.000 2.423 145 H HA -0.062 4.574 4.556 0.134 0.000 0.297 145 H C 2.106 177.353 175.328 -0.135 0.000 1.075 145 H CA 1.244 57.200 56.048 -0.154 0.000 1.342 145 H CB 0.206 29.880 29.762 -0.147 0.000 1.395 145 H HN 0.196 nan 8.280 nan 0.000 0.530 146 K N 0.318 120.671 120.400 -0.079 0.000 2.097 146 K HA -0.165 4.230 4.320 0.125 0.000 0.205 146 K C 1.270 177.932 176.600 0.103 0.000 1.050 146 K CA 1.239 57.501 56.287 -0.041 0.000 0.938 146 K CB 0.084 32.501 32.500 -0.139 0.000 0.718 146 K HN 0.281 nan 8.250 nan 0.000 0.442 147 W N 1.601 122.757 121.300 -0.240 0.000 2.576 147 W HA 0.111 4.852 4.660 0.135 0.000 0.275 147 W C 1.707 178.138 176.519 -0.146 0.000 1.241 147 W CA 0.265 57.444 57.345 -0.276 0.000 1.328 147 W CB -0.404 28.683 29.460 -0.621 0.000 1.092 147 W HN 0.179 nan 8.180 nan 0.000 0.586 148 E N 0.230 120.496 120.200 0.110 0.000 2.153 148 E HA -0.154 4.271 4.350 0.125 0.000 0.194 148 E C 2.271 178.809 176.600 -0.104 0.000 0.988 148 E CA 1.432 57.877 56.400 0.076 0.000 0.811 148 E CB -0.271 29.491 29.700 0.104 0.000 0.746 148 E HN 0.103 nan 8.360 nan 0.000 0.466 149 A N 1.530 124.314 122.820 -0.060 0.000 1.858 149 A HA -0.080 4.315 4.320 0.125 0.000 0.216 149 A C 2.284 179.795 177.584 -0.123 0.000 1.190 149 A CA 1.670 53.646 52.037 -0.102 0.000 0.617 149 A CB -0.565 18.422 19.000 -0.021 0.000 0.827 149 A HN 0.277 nan 8.150 nan 0.000 0.443 150 A N -2.057 120.759 122.820 -0.007 0.000 2.276 150 A HA 0.217 4.612 4.320 0.125 0.000 0.212 150 A C 0.657 178.327 177.584 0.143 0.000 1.230 150 A CA 0.604 52.684 52.037 0.071 0.000 0.844 150 A CB -0.826 18.200 19.000 0.045 0.000 0.860 150 A HN 0.651 nan 8.150 nan 0.000 0.486 151 H N -2.441 116.659 119.070 0.051 0.000 2.921 151 H HA -0.183 4.449 4.556 0.126 0.000 0.281 151 H C 1.461 176.811 175.328 0.037 0.000 1.165 151 H CA 0.574 56.655 56.048 0.056 0.000 1.151 151 H CB -2.184 27.593 29.762 0.027 0.000 1.311 151 H HN 0.325 nan 8.280 nan 0.000 0.361 152 V N 0.490 120.444 119.914 0.068 0.000 2.257 152 V HA -0.419 3.776 4.120 0.125 0.000 0.257 152 V C 2.678 178.807 176.094 0.058 0.000 1.077 152 V CA 2.854 65.117 62.300 -0.062 0.000 1.063 152 V CB -0.851 30.782 31.823 -0.316 0.000 0.664 152 V HN 0.746 nan 8.190 nan 0.000 0.450 153 A N -1.224 121.747 122.820 0.253 0.000 2.119 153 A HA -0.149 4.246 4.320 0.125 0.000 0.217 153 A C 2.033 179.640 177.584 0.038 0.000 1.153 153 A CA 1.588 53.712 52.037 0.146 0.000 0.692 153 A CB -0.404 18.662 19.000 0.109 0.000 0.799 153 A HN 0.627 nan 8.150 nan 0.000 0.458 154 E N -0.139 120.105 120.200 0.073 0.000 2.112 154 E HA -0.121 4.304 4.350 0.125 0.000 0.190 154 E C 2.183 178.784 176.600 0.002 0.000 0.979 154 E CA 1.268 57.693 56.400 0.041 0.000 0.814 154 E CB -0.158 29.587 29.700 0.074 0.000 0.762 154 E HN 0.759 nan 8.360 nan 0.000 0.460 155 Q N 0.012 119.807 119.800 -0.008 0.000 2.123 155 Q HA -0.041 4.374 4.340 0.125 0.000 0.199 155 Q C 2.186 178.163 176.000 -0.039 0.000 0.966 155 Q CA 0.773 56.556 55.803 -0.034 0.000 0.845 155 Q CB -0.047 28.653 28.738 -0.064 0.000 0.907 155 Q HN 0.252 nan 8.270 nan 0.000 0.439 156 L N 0.479 121.660 121.223 -0.069 0.000 1.970 156 L HA -0.249 4.166 4.340 0.125 0.000 0.212 156 L C 2.695 179.563 176.870 -0.003 0.000 1.071 156 L CA 1.583 56.381 54.840 -0.071 0.000 0.751 156 L CB -0.458 41.517 42.059 -0.141 0.000 0.889 156 L HN 0.211 nan 8.230 nan 0.000 0.432 157 R N 0.058 120.535 120.500 -0.040 0.000 2.133 157 R HA -0.241 4.174 4.340 0.125 0.000 0.247 157 R C 2.141 178.384 176.300 -0.096 0.000 1.151 157 R CA 1.722 57.782 56.100 -0.067 0.000 0.971 157 R CB -0.258 30.004 30.300 -0.063 0.000 0.866 157 R HN 0.427 nan 8.270 nan 0.000 0.447 158 A N -0.716 122.075 122.820 -0.048 0.000 2.014 158 A HA -0.150 4.245 4.320 0.125 0.000 0.218 158 A C 1.874 179.453 177.584 -0.009 0.000 1.163 158 A CA 1.019 53.028 52.037 -0.046 0.000 0.652 158 A CB -0.574 18.414 19.000 -0.020 0.000 0.808 158 A HN 0.632 nan 8.150 nan 0.000 0.449 159 Y N 0.496 120.748 120.300 -0.080 0.000 2.176 159 Y HA -0.015 4.610 4.550 0.125 0.000 0.291 159 Y C 1.833 177.715 175.900 -0.030 0.000 1.122 159 Y CA 1.638 59.716 58.100 -0.036 0.000 1.128 159 Y CB -0.271 38.161 38.460 -0.045 0.000 1.005 159 Y HN 0.166 nan 8.280 nan 0.000 0.509 160 L N 0.133 121.347 121.223 -0.015 0.000 2.131 160 L HA -0.158 4.257 4.340 0.125 0.000 0.210 160 L C 1.955 178.577 176.870 -0.413 0.000 1.092 160 L CA 1.652 56.433 54.840 -0.098 0.000 0.759 160 L CB -0.449 41.659 42.059 0.082 0.000 0.903 160 L HN 0.303 nan 8.230 nan 0.000 0.435 161 E N -0.694 119.157 120.200 -0.582 0.000 2.447 161 E HA 0.034 4.459 4.350 0.125 0.000 0.195 161 E C 1.567 177.903 176.600 -0.439 0.000 1.028 161 E CA 0.440 56.295 56.400 -0.908 0.000 0.876 161 E CB 0.420 29.685 29.700 -0.726 0.000 0.885 161 E HN 0.521 nan 8.360 nan 0.000 0.500 162 G N -0.027 108.607 108.800 -0.277 0.000 2.449 162 G HA2 -0.071 3.964 3.960 0.125 0.000 0.192 162 G HA3 -0.071 3.964 3.960 0.125 0.000 0.192 162 G C 1.256 176.081 174.900 -0.125 0.000 1.776 162 G CA 0.358 45.362 45.100 -0.160 0.000 0.699 162 G HN 0.017 nan 8.290 nan 0.000 0.745 163 T N 0.833 115.333 114.554 -0.091 0.000 2.624 163 T HA -0.329 4.096 4.350 0.125 0.000 0.266 163 T C 2.282 176.972 174.700 -0.016 0.000 1.050 163 T CA 1.971 64.083 62.100 0.021 0.000 1.163 163 T CB -0.823 68.094 68.868 0.082 0.000 0.861 163 T HN 0.409 nan 8.240 nan 0.000 0.443 164 c N 1.713 120.087 118.600 -0.376 0.000 2.413 164 c HA -0.083 4.562 4.570 0.125 0.000 0.277 164 c C 2.941 177.031 174.090 -0.000 0.000 1.228 164 c CA 1.241 57.409 56.329 -0.270 0.000 1.731 164 c CB -1.381 40.858 42.510 -0.453 0.000 2.042 164 c HN 0.561 nan 8.230 nan 0.000 0.468 165 V N 0.051 119.951 119.914 -0.025 0.000 2.307 165 V HA -0.173 4.022 4.120 0.125 0.000 0.245 165 V C 2.421 178.491 176.094 -0.041 0.000 1.045 165 V CA 2.523 64.833 62.300 0.017 0.000 1.024 165 V CB -1.392 30.477 31.823 0.077 0.000 0.651 165 V HN 0.736 nan 8.190 nan 0.000 0.449 166 E N -0.213 119.946 120.200 -0.069 0.000 2.065 166 E HA -0.306 4.119 4.350 0.125 0.000 0.201 166 E C 1.887 178.333 176.600 -0.257 0.000 1.016 166 E CA 2.578 58.881 56.400 -0.162 0.000 0.818 166 E CB -0.368 29.217 29.700 -0.192 0.000 0.749 166 E HN 0.791 nan 8.360 nan 0.000 0.453 167 W N 0.140 121.326 121.300 -0.190 0.000 2.436 167 W HA -0.070 4.666 4.660 0.125 0.000 0.284 167 W C 2.221 178.428 176.519 -0.519 0.000 1.225 167 W CA 0.160 57.288 57.345 -0.361 0.000 1.271 167 W CB -0.224 29.112 29.460 -0.208 0.000 1.114 167 W HN 0.238 nan 8.180 nan 0.000 0.559 168 L N 1.094 122.320 121.223 0.005 0.000 2.046 168 L HA -0.138 4.277 4.340 0.125 0.000 0.208 168 L C 2.227 178.925 176.870 -0.286 0.000 1.077 168 L CA 1.890 56.718 54.840 -0.021 0.000 0.747 168 L CB -0.874 41.175 42.059 -0.017 0.000 0.896 168 L HN -0.062 nan 8.230 nan 0.000 0.432 169 R N -0.885 119.408 120.500 -0.345 0.000 2.092 169 R HA -0.160 4.255 4.340 0.125 0.000 0.231 169 R C 2.387 178.503 176.300 -0.306 0.000 1.119 169 R CA 1.410 57.234 56.100 -0.459 0.000 0.970 169 R CB -0.371 29.818 30.300 -0.185 0.000 0.864 169 R HN 0.388 nan 8.270 nan 0.000 0.440 170 R N 0.267 120.581 120.500 -0.310 0.000 2.082 170 R HA -0.199 4.216 4.340 0.125 0.000 0.234 170 R C 1.892 178.086 176.300 -0.176 0.000 1.136 170 R CA 1.763 57.691 56.100 -0.286 0.000 0.935 170 R CB -0.386 29.626 30.300 -0.481 0.000 0.842 170 R HN 0.139 nan 8.270 nan 0.000 0.430 171 Y N 0.950 121.187 120.300 -0.105 0.000 2.114 171 Y HA -0.227 4.398 4.550 0.124 0.000 0.282 171 Y C 2.215 177.775 175.900 -0.567 0.000 1.165 171 Y CA 1.289 59.222 58.100 -0.278 0.000 1.148 171 Y CB -0.766 37.503 38.460 -0.319 0.000 0.972 171 Y HN 0.091 nan 8.280 nan 0.000 0.504 172 L N -0.368 120.625 121.223 -0.382 0.000 2.191 172 L HA -0.205 4.210 4.340 0.125 0.000 0.212 172 L C 2.129 178.876 176.870 -0.205 0.000 1.103 172 L CA 1.431 55.989 54.840 -0.471 0.000 0.769 172 L CB -0.370 41.204 42.059 -0.809 0.000 0.908 172 L HN 0.282 nan 8.230 nan 0.000 0.438 173 E N -0.727 119.421 120.200 -0.087 0.000 2.140 173 E HA -0.096 4.329 4.350 0.125 0.000 0.191 173 E C 1.787 178.374 176.600 -0.023 0.000 0.973 173 E CA 0.475 56.895 56.400 0.032 0.000 0.829 173 E CB 0.072 29.818 29.700 0.076 0.000 0.781 173 E HN 0.433 nan 8.360 nan 0.000 0.466 174 N N 0.540 119.216 118.700 -0.041 0.000 2.142 174 N HA -0.072 4.743 4.740 0.125 0.000 0.186 174 N C 1.360 176.868 175.510 -0.004 0.000 1.023 174 N CA 1.275 54.343 53.050 0.031 0.000 0.852 174 N CB -0.270 38.309 38.487 0.152 0.000 0.998 174 N HN 0.112 nan 8.380 nan 0.000 0.424 175 G N 1.207 109.842 108.800 -0.275 0.000 3.949 175 G HA2 0.068 4.103 3.960 0.125 0.000 0.295 175 G HA3 0.068 4.103 3.960 0.125 0.000 0.295 175 G C 1.079 175.766 174.900 -0.355 0.000 1.286 175 G CA -0.345 44.462 45.100 -0.488 0.000 1.171 175 G HN 0.349 nan 8.290 nan 0.000 0.586 176 K N 0.130 120.437 120.400 -0.155 0.000 2.009 176 K HA -0.115 4.280 4.320 0.125 0.000 0.210 176 K C 1.558 178.129 176.600 -0.048 0.000 1.049 176 K CA 1.237 57.478 56.287 -0.075 0.000 0.929 176 K CB -0.198 32.297 32.500 -0.008 0.000 0.714 176 K HN 0.237 nan 8.250 nan 0.000 0.440 177 E N 0.229 120.416 120.200 -0.022 0.000 2.219 177 E HA -0.159 4.266 4.350 0.125 0.000 0.198 177 E C 1.697 178.291 176.600 -0.010 0.000 0.998 177 E CA 1.720 58.122 56.400 0.002 0.000 0.818 177 E CB -0.015 29.698 29.700 0.023 0.000 0.741 177 E HN 0.498 nan 8.360 nan 0.000 0.477 178 T N 0.259 114.786 114.554 -0.045 0.000 2.990 178 T HA 0.085 4.510 4.350 0.125 0.000 0.237 178 T C 1.950 176.583 174.700 -0.112 0.000 1.009 178 T CA 0.102 62.165 62.100 -0.061 0.000 1.195 178 T CB 0.068 68.961 68.868 0.042 0.000 0.885 178 T HN 0.016 nan 8.240 nan 0.000 0.424 179 L N 1.142 122.260 121.223 -0.174 0.000 2.156 179 L HA 0.058 4.473 4.340 0.125 0.000 0.208 179 L C 2.375 179.298 176.870 0.088 0.000 1.095 179 L CA 1.061 55.847 54.840 -0.089 0.000 0.770 179 L CB -0.489 41.378 42.059 -0.320 0.000 0.914 179 L HN 0.243 nan 8.230 nan 0.000 0.439 180 Q N 0.835 120.665 119.800 0.050 0.000 2.403 180 Q HA 0.039 4.454 4.340 0.125 0.000 0.203 180 Q C 0.380 176.496 176.000 0.193 0.000 0.932 180 Q CA -0.083 55.823 55.803 0.172 0.000 0.945 180 Q CB 0.193 29.011 28.738 0.132 0.000 1.045 180 Q HN 0.572 nan 8.270 nan 0.000 0.511 181 R N 0.772 121.370 120.500 0.164 0.000 2.546 181 R HA 0.445 4.860 4.340 0.125 0.000 0.266 181 R C -0.279 176.193 176.300 0.287 0.000 1.086 181 R CA -0.228 55.974 56.100 0.169 0.000 1.160 181 R CB 0.450 30.808 30.300 0.097 0.000 1.138 181 R HN -0.188 nan 8.270 nan 0.000 0.567 182 T N -1.244 113.469 114.554 0.265 0.000 3.011 182 T HA 0.257 4.682 4.350 0.125 0.000 0.303 182 T C -1.354 173.514 174.700 0.280 0.000 0.997 182 T CA -1.155 61.155 62.100 0.351 0.000 1.007 182 T CB 1.497 70.542 68.868 0.295 0.000 1.017 182 T HN 0.515 nan 8.240 nan 0.000 0.443 183 D N 2.685 123.275 120.400 0.316 0.000 2.280 183 D HA 0.542 5.257 4.640 0.125 0.000 0.243 183 D C 0.456 176.834 176.300 0.131 0.000 1.129 183 D CA -0.213 53.909 54.000 0.204 0.000 0.848 183 D CB 1.512 42.430 40.800 0.197 0.000 1.107 183 D HN 0.914 nan 8.370 nan 0.000 0.471 184 A N 4.095 126.971 122.820 0.093 0.000 2.407 184 A HA 0.392 4.787 4.320 0.125 0.000 0.248 184 A C -2.066 175.539 177.584 0.034 0.000 1.082 184 A CA -1.017 51.036 52.037 0.026 0.000 0.785 184 A CB -0.160 18.878 19.000 0.064 0.000 1.020 184 A HN 0.356 nan 8.150 nan 0.000 0.489 185 P HA 0.082 nan 4.420 nan 0.000 0.267 185 P C -0.856 176.534 177.300 0.149 0.000 1.205 185 P CA 0.273 63.461 63.100 0.147 0.000 0.765 185 P CB 0.342 32.050 31.700 0.013 0.000 0.828 186 K N 2.359 122.876 120.400 0.194 0.000 2.250 186 K HA 0.257 4.652 4.320 0.125 0.000 0.280 186 K C 0.748 177.489 176.600 0.236 0.000 1.098 186 K CA -0.245 56.141 56.287 0.164 0.000 0.916 186 K CB 0.363 32.937 32.500 0.124 0.000 1.209 186 K HN 0.501 nan 8.250 nan 0.000 0.461 187 T N 0.253 114.935 114.554 0.213 0.000 2.945 187 T HA 0.476 4.901 4.350 0.125 0.000 0.286 187 T C -0.322 174.575 174.700 0.328 0.000 1.025 187 T CA -0.713 61.541 62.100 0.256 0.000 1.039 187 T CB 1.481 70.432 68.868 0.139 0.000 1.068 187 T HN 0.754 nan 8.240 nan 0.000 0.497 188 H N -0.022 119.171 119.070 0.205 0.000 2.935 188 H HA 0.414 5.045 4.556 0.125 0.000 0.297 188 H C -2.026 173.493 175.328 0.319 0.000 1.423 188 H CA -1.190 54.972 56.048 0.191 0.000 1.161 188 H CB 0.843 30.679 29.762 0.123 0.000 1.841 188 H HN 0.691 nan 8.280 nan 0.000 0.506 189 M N 1.641 121.413 119.600 0.287 0.000 2.598 189 M HA 0.432 4.987 4.480 0.125 0.000 0.317 189 M C -0.365 176.221 176.300 0.476 0.000 1.179 189 M CA -0.756 54.762 55.300 0.363 0.000 0.936 189 M CB 2.474 35.388 32.600 0.523 0.000 1.713 189 M HN 0.816 nan 8.290 nan 0.000 0.460 190 T N -2.295 112.452 114.554 0.321 0.000 2.908 190 T HA 0.494 4.919 4.350 0.125 0.000 0.290 190 T C -1.075 173.456 174.700 -0.281 0.000 1.034 190 T CA -0.733 61.438 62.100 0.119 0.000 1.010 190 T CB 1.868 70.784 68.868 0.079 0.000 1.068 190 T HN 0.708 nan 8.240 nan 0.000 0.481 191 H N 1.313 119.964 119.070 -0.699 0.000 2.658 191 H HA 0.425 5.057 4.556 0.125 0.000 0.337 191 H C -1.410 173.472 175.328 -0.743 0.000 1.009 191 H CA -0.401 55.105 56.048 -0.904 0.000 1.231 191 H CB 1.057 29.943 29.762 -1.460 0.000 1.508 191 H HN 0.900 nan 8.280 nan 0.000 0.517 192 H N 2.210 121.023 119.070 -0.429 0.000 2.667 192 H HA 0.467 5.098 4.556 0.125 0.000 0.353 192 H C -0.479 174.672 175.328 -0.295 0.000 1.072 192 H CA -0.736 55.180 56.048 -0.220 0.000 1.214 192 H CB 1.802 31.457 29.762 -0.178 0.000 1.600 192 H HN 0.740 nan 8.280 nan 0.000 0.527 193 A N 2.882 125.696 122.820 -0.010 0.000 2.444 193 A HA 0.159 4.554 4.320 0.125 0.000 0.273 193 A C 1.005 178.530 177.584 -0.100 0.000 1.136 193 A CA -0.307 51.688 52.037 -0.070 0.000 0.799 193 A CB -0.004 18.994 19.000 -0.004 0.000 1.081 193 A HN 0.682 nan 8.150 nan 0.000 0.509 194 V N 2.636 122.450 119.914 -0.166 0.000 2.871 194 V HA -0.003 4.192 4.120 0.125 0.000 0.256 194 V C 1.306 177.308 176.094 -0.153 0.000 1.082 194 V CA 2.033 64.236 62.300 -0.161 0.000 1.105 194 V CB -0.940 30.763 31.823 -0.200 0.000 0.713 194 V HN 1.167 nan 8.190 nan 0.000 0.473 195 S N -1.370 114.224 115.700 -0.178 0.000 2.714 195 S HA 0.123 4.668 4.470 0.125 0.000 0.280 195 S C 0.322 174.872 174.600 -0.082 0.000 1.200 195 S CA 0.024 58.145 58.200 -0.133 0.000 0.900 195 S CB 0.746 63.826 63.200 -0.201 0.000 1.235 195 S HN 0.194 nan 8.310 nan 0.000 0.512 196 D N 0.807 121.228 120.400 0.035 0.000 2.219 196 D HA -0.103 4.612 4.640 0.125 0.000 0.205 196 D C 1.170 177.532 176.300 0.103 0.000 0.970 196 D CA 2.017 56.067 54.000 0.083 0.000 0.851 196 D CB -0.861 40.010 40.800 0.118 0.000 0.943 196 D HN 0.943 nan 8.370 nan 0.000 0.488 197 H N -2.198 116.859 119.070 -0.022 0.000 2.893 197 H HA 0.532 5.163 4.556 0.125 0.000 0.270 197 H C -0.184 175.117 175.328 -0.045 0.000 1.095 197 H CA -0.692 55.341 56.048 -0.025 0.000 1.186 197 H CB 0.382 30.132 29.762 -0.020 0.000 1.562 197 H HN -0.050 nan 8.280 nan 0.000 0.536 198 E N 0.780 120.752 120.200 -0.380 0.000 2.292 198 E HA 0.700 5.125 4.350 0.125 0.000 0.272 198 E C -1.347 175.081 176.600 -0.286 0.000 0.881 198 E CA -1.176 55.017 56.400 -0.344 0.000 0.754 198 E CB 2.556 31.986 29.700 -0.450 0.000 1.201 198 E HN 0.401 nan 8.360 nan 0.000 0.425 199 A N 1.611 124.230 122.820 -0.334 0.000 2.413 199 A HA 0.721 5.116 4.320 0.125 0.000 0.307 199 A C -0.769 176.475 177.584 -0.566 0.000 1.087 199 A CA -0.645 51.095 52.037 -0.495 0.000 0.750 199 A CB 1.871 20.453 19.000 -0.697 0.000 1.296 199 A HN 0.436 nan 8.150 nan 0.000 0.423 200 T N 2.461 116.659 114.554 -0.593 0.000 2.788 200 T HA 0.484 4.909 4.350 0.125 0.000 0.296 200 T C -0.355 173.984 174.700 -0.602 0.000 1.009 200 T CA -0.033 61.770 62.100 -0.495 0.000 0.949 200 T CB 0.067 68.758 68.868 -0.295 0.000 0.946 200 T HN 0.427 nan 8.240 nan 0.000 0.453 201 L N 3.905 124.748 121.223 -0.633 0.000 2.290 201 L HA 0.558 4.973 4.340 0.125 0.000 0.284 201 L C 0.593 177.313 176.870 -0.249 0.000 1.078 201 L CA -0.596 53.937 54.840 -0.511 0.000 0.815 201 L CB 0.847 42.498 42.059 -0.680 0.000 1.162 201 L HN 0.405 nan 8.230 nan 0.000 0.435 202 R N 3.096 123.575 120.500 -0.035 0.000 2.480 202 R HA 0.426 4.841 4.340 0.125 0.000 0.306 202 R C -1.420 174.966 176.300 0.144 0.000 0.958 202 R CA -0.492 55.609 56.100 0.002 0.000 0.861 202 R CB 1.671 31.781 30.300 -0.316 0.000 1.171 202 R HN 0.698 nan 8.270 nan 0.000 0.445 203 c N 6.539 125.251 118.600 0.187 0.000 2.273 203 c HA 0.554 5.199 4.570 0.125 0.000 0.328 203 c C -1.044 172.979 174.090 -0.111 0.000 1.275 203 c CA -0.618 55.726 56.329 0.025 0.000 1.704 203 c CB -0.538 41.816 42.510 -0.259 0.000 2.326 203 c HN 0.894 nan 8.230 nan 0.000 0.517 204 W N 4.490 125.740 121.300 -0.083 0.000 2.433 204 W HA 0.587 5.322 4.660 0.126 0.000 0.315 204 W C 0.053 176.626 176.519 0.090 0.000 1.087 204 W CA -0.457 56.889 57.345 0.001 0.000 1.205 204 W CB 1.291 30.599 29.460 -0.252 0.000 1.288 204 W HN 0.887 nan 8.180 nan 0.000 0.504 205 A N 5.298 128.372 122.820 0.423 0.000 2.277 205 A HA 0.727 5.122 4.320 0.125 0.000 0.318 205 A C -1.033 176.942 177.584 0.652 0.000 1.339 205 A CA -0.546 51.764 52.037 0.455 0.000 0.875 205 A CB 0.166 19.345 19.000 0.298 0.000 1.158 205 A HN 0.711 nan 8.150 nan 0.000 0.514 206 L N 1.504 123.024 121.223 0.495 0.000 2.331 206 L HA 0.540 4.955 4.340 0.125 0.000 0.275 206 L C 1.041 178.019 176.870 0.181 0.000 1.022 206 L CA -0.620 54.408 54.840 0.314 0.000 0.812 206 L CB 1.778 43.993 42.059 0.260 0.000 1.257 206 L HN 0.894 nan 8.230 nan 0.000 0.435 207 S N 1.845 117.506 115.700 -0.065 0.000 3.783 207 S HA -0.190 4.355 4.470 0.125 0.000 0.360 207 S C -0.368 174.233 174.600 0.002 0.000 1.006 207 S CA 0.537 58.692 58.200 -0.075 0.000 1.115 207 S CB -1.236 61.972 63.200 0.013 0.000 0.893 207 S HN 0.499 nan 8.310 nan 0.000 0.475 208 F N -0.548 119.476 119.950 0.122 0.000 2.557 208 F HA 0.882 5.483 4.527 0.124 0.000 0.336 208 F C -0.514 175.491 175.800 0.342 0.000 1.058 208 F CA -1.587 56.456 58.000 0.073 0.000 0.988 208 F CB 0.609 39.481 39.000 -0.214 0.000 1.275 208 F HN 0.151 nan 8.300 nan 0.000 0.488 209 Y N 1.114 121.692 120.300 0.464 0.000 2.390 209 Y HA 0.508 5.133 4.550 0.125 0.000 0.324 209 Y C -3.128 173.119 175.900 0.579 0.000 1.151 209 Y CA -2.288 56.148 58.100 0.561 0.000 1.053 209 Y CB 2.261 40.933 38.460 0.354 0.000 1.277 209 Y HN 0.436 nan 8.280 nan 0.000 0.432 210 P HA 0.317 nan 4.420 nan 0.000 0.277 210 P C 0.033 177.336 177.300 0.004 0.000 1.271 210 P CA 0.338 63.141 63.100 -0.495 0.000 0.795 210 P CB 0.931 32.328 31.700 -0.505 0.000 1.101 211 A N -0.505 121.979 122.820 -0.560 0.000 1.948 211 A HA -0.187 4.208 4.320 0.125 0.000 0.220 211 A C 1.100 178.595 177.584 -0.148 0.000 1.177 211 A CA 1.465 53.086 52.037 -0.693 0.000 0.636 211 A CB -1.350 16.887 19.000 -1.272 0.000 0.815 211 A HN 0.605 nan 8.150 nan 0.000 0.449 212 E N -0.275 119.795 120.200 -0.217 0.000 2.493 212 E HA 0.393 4.818 4.350 0.125 0.000 0.255 212 E C -0.494 175.990 176.600 -0.193 0.000 0.999 212 E CA 0.431 56.709 56.400 -0.203 0.000 0.934 212 E CB -0.009 29.547 29.700 -0.239 0.000 0.940 212 E HN 0.426 nan 8.360 nan 0.000 0.473 213 I N 2.736 123.205 120.570 -0.168 0.000 2.984 213 I HA 0.387 4.632 4.170 0.125 0.000 0.303 213 I C -1.359 174.665 176.117 -0.155 0.000 1.381 213 I CA -0.435 60.748 61.300 -0.195 0.000 0.988 213 I CB 2.347 40.081 38.000 -0.443 0.000 1.307 213 I HN 0.429 nan 8.210 nan 0.000 0.460 214 T N 6.156 120.628 114.554 -0.137 0.000 2.881 214 T HA 0.525 4.950 4.350 0.125 0.000 0.291 214 T C -0.907 173.739 174.700 -0.091 0.000 0.990 214 T CA -0.373 61.667 62.100 -0.099 0.000 0.976 214 T CB 1.212 70.032 68.868 -0.080 0.000 0.970 214 T HN 0.276 nan 8.240 nan 0.000 0.438 215 L N 4.281 125.455 121.223 -0.082 0.000 2.316 215 L HA 0.604 5.019 4.340 0.125 0.000 0.280 215 L C 0.242 177.076 176.870 -0.060 0.000 1.006 215 L CA -0.690 54.094 54.840 -0.093 0.000 0.836 215 L CB 1.517 43.520 42.059 -0.093 0.000 1.221 215 L HN 0.760 nan 8.230 nan 0.000 0.418 216 T N -1.911 112.611 114.554 -0.053 0.000 2.893 216 T HA 0.528 4.953 4.350 0.125 0.000 0.291 216 T C -0.976 173.741 174.700 0.029 0.000 1.028 216 T CA -0.695 61.429 62.100 0.040 0.000 0.995 216 T CB 1.518 70.431 68.868 0.077 0.000 1.051 216 T HN 0.329 nan 8.240 nan 0.000 0.470 217 W N 1.033 122.407 121.300 0.123 0.000 2.512 217 W HA 0.585 5.320 4.660 0.124 0.000 0.335 217 W C 0.260 176.877 176.519 0.163 0.000 1.088 217 W CA -0.539 56.892 57.345 0.145 0.000 1.236 217 W CB 1.641 31.187 29.460 0.143 0.000 1.307 217 W HN 0.615 nan 8.180 nan 0.000 0.567 218 Q N 2.239 122.345 119.800 0.510 0.000 2.421 218 Q HA 0.465 4.880 4.340 0.125 0.000 0.280 218 Q C -1.125 174.943 176.000 0.113 0.000 1.085 218 Q CA -1.343 54.636 55.803 0.294 0.000 0.807 218 Q CB 3.221 32.178 28.738 0.365 0.000 1.405 218 Q HN 0.413 nan 8.270 nan 0.000 0.419 219 R N 1.673 122.110 120.500 -0.105 0.000 2.435 219 R HA 0.170 4.585 4.340 0.125 0.000 0.308 219 R C -1.131 175.058 176.300 -0.184 0.000 0.975 219 R CA -0.173 55.687 56.100 -0.399 0.000 0.867 219 R CB 0.578 30.427 30.300 -0.750 0.000 1.171 219 R HN 0.639 nan 8.270 nan 0.000 0.470 220 D N 3.671 124.007 120.400 -0.106 0.000 2.708 220 D HA -0.195 4.520 4.640 0.125 0.000 0.236 220 D C 0.851 177.142 176.300 -0.014 0.000 1.146 220 D CA 2.048 56.026 54.000 -0.036 0.000 0.662 220 D CB -0.962 39.810 40.800 -0.046 0.000 1.059 220 D HN 1.073 nan 8.370 nan 0.000 0.428 221 G N -0.725 108.085 108.800 0.017 0.000 2.225 221 G HA2 -0.339 3.696 3.960 0.125 0.000 0.254 221 G HA3 -0.339 3.696 3.960 0.125 0.000 0.254 221 G C 0.013 174.912 174.900 -0.002 0.000 0.988 221 G CA 0.383 45.492 45.100 0.015 0.000 0.625 221 G HN 0.501 nan 8.290 nan 0.000 0.527 222 E N 1.967 122.160 120.200 -0.011 0.000 2.167 222 E HA 0.308 4.733 4.350 0.125 0.000 0.284 222 E C -0.754 175.854 176.600 0.014 0.000 1.016 222 E CA -0.708 55.685 56.400 -0.010 0.000 0.817 222 E CB 0.992 30.678 29.700 -0.024 0.000 1.080 222 E HN 0.311 nan 8.360 nan 0.000 0.397 223 D N 3.042 123.457 120.400 0.025 0.000 2.487 223 D HA -0.060 4.655 4.640 0.125 0.000 0.243 223 D C 0.542 176.884 176.300 0.070 0.000 1.154 223 D CA 0.573 54.609 54.000 0.060 0.000 0.876 223 D CB 0.850 41.672 40.800 0.037 0.000 1.161 223 D HN 0.335 nan 8.370 nan 0.000 0.478 224 Q N 1.068 120.941 119.800 0.122 0.000 2.201 224 Q HA 0.005 4.420 4.340 0.125 0.000 0.217 224 Q C 1.560 177.626 176.000 0.111 0.000 0.860 224 Q CA 0.015 55.887 55.803 0.114 0.000 0.984 224 Q CB 0.167 29.005 28.738 0.166 0.000 1.095 224 Q HN 0.599 nan 8.270 nan 0.000 0.477 225 T N -2.589 112.022 114.554 0.095 0.000 2.848 225 T HA -0.275 4.150 4.350 0.125 0.000 0.269 225 T C 1.615 176.350 174.700 0.059 0.000 1.081 225 T CA 1.566 63.715 62.100 0.082 0.000 1.125 225 T CB 0.082 68.981 68.868 0.053 0.000 0.848 225 T HN 0.310 nan 8.240 nan 0.000 0.503 226 Q N 0.564 120.392 119.800 0.047 0.000 2.302 226 Q HA -0.021 4.394 4.340 0.125 0.000 0.202 226 Q C 0.988 177.007 176.000 0.032 0.000 0.936 226 Q CA 0.901 56.723 55.803 0.032 0.000 0.886 226 Q CB 0.283 29.035 28.738 0.023 0.000 0.986 226 Q HN 0.584 nan 8.270 nan 0.000 0.487 227 D N 0.487 120.912 120.400 0.041 0.000 2.402 227 D HA 0.075 4.790 4.640 0.125 0.000 0.216 227 D C -0.545 175.770 176.300 0.025 0.000 1.128 227 D CA 0.173 54.188 54.000 0.026 0.000 0.833 227 D CB 0.824 41.639 40.800 0.024 0.000 0.971 227 D HN 0.040 nan 8.370 nan 0.000 0.503 228 T N 1.173 115.763 114.554 0.061 0.000 2.749 228 T HA 0.173 4.598 4.350 0.125 0.000 0.287 228 T C 0.078 174.832 174.700 0.090 0.000 0.970 228 T CA -0.472 61.688 62.100 0.101 0.000 0.980 228 T CB 2.300 71.284 68.868 0.194 0.000 0.924 228 T HN 0.024 nan 8.240 nan 0.000 0.456 229 E N 2.971 123.238 120.200 0.112 0.000 2.259 229 E HA 0.475 4.900 4.350 0.125 0.000 0.281 229 E C -1.233 175.419 176.600 0.086 0.000 1.027 229 E CA -0.751 55.717 56.400 0.113 0.000 0.838 229 E CB 0.553 30.364 29.700 0.185 0.000 1.066 229 E HN 0.346 nan 8.360 nan 0.000 0.401 230 L N 6.326 127.489 121.223 -0.100 0.000 2.541 230 L HA 0.299 4.714 4.340 0.125 0.000 0.266 230 L C -1.211 175.431 176.870 -0.380 0.000 0.966 230 L CA -0.805 53.896 54.840 -0.231 0.000 0.871 230 L CB 1.605 43.611 42.059 -0.090 0.000 1.232 230 L HN 0.459 nan 8.230 nan 0.000 0.408 231 V N 1.393 120.888 119.914 -0.700 0.000 2.904 231 V HA 0.551 4.746 4.120 0.125 0.000 0.305 231 V C 0.440 176.324 176.094 -0.351 0.000 1.067 231 V CA -0.637 61.317 62.300 -0.577 0.000 1.044 231 V CB 1.179 32.488 31.823 -0.857 0.000 1.050 231 V HN 0.837 nan 8.190 nan 0.000 0.475 232 E N 1.660 121.726 120.200 -0.224 0.000 2.502 232 E HA 0.042 4.467 4.350 0.125 0.000 0.261 232 E C 0.128 176.664 176.600 -0.107 0.000 0.974 232 E CA 0.332 56.651 56.400 -0.135 0.000 0.936 232 E CB 0.359 30.004 29.700 -0.091 0.000 0.926 232 E HN 0.873 nan 8.360 nan 0.000 0.459 233 T N 4.449 118.974 114.554 -0.049 0.000 2.905 233 T HA 0.012 4.437 4.350 0.125 0.000 0.299 233 T C 0.351 175.088 174.700 0.061 0.000 1.024 233 T CA 0.444 62.571 62.100 0.045 0.000 1.151 233 T CB 0.068 68.969 68.868 0.056 0.000 0.987 233 T HN 0.412 nan 8.240 nan 0.000 0.535 234 R N 2.561 123.132 120.500 0.119 0.000 2.807 234 R HA 0.639 5.054 4.340 0.125 0.000 0.276 234 R C -3.397 173.019 176.300 0.193 0.000 0.979 234 R CA -2.631 53.543 56.100 0.123 0.000 0.928 234 R CB 1.031 31.375 30.300 0.074 0.000 1.191 234 R HN 0.235 nan 8.270 nan 0.000 0.471 235 P HA 0.145 nan 4.420 nan 0.000 0.280 235 P C -0.207 177.066 177.300 -0.045 0.000 1.244 235 P CA -0.202 62.921 63.100 0.040 0.000 0.784 235 P CB 1.547 33.271 31.700 0.040 0.000 0.913 236 A N 3.107 125.837 122.820 -0.151 0.000 2.021 236 A HA 0.341 4.736 4.320 0.125 0.000 0.216 236 A C 1.615 179.145 177.584 -0.090 0.000 1.163 236 A CA 1.359 53.335 52.037 -0.101 0.000 0.676 236 A CB -1.197 17.723 19.000 -0.132 0.000 0.818 236 A HN 0.673 nan 8.150 nan 0.000 0.453 237 G N -0.248 108.476 108.800 -0.127 0.000 2.184 237 G HA2 -0.201 3.834 3.960 0.125 0.000 0.206 237 G HA3 -0.201 3.834 3.960 0.125 0.000 0.206 237 G C 0.163 175.004 174.900 -0.097 0.000 0.995 237 G CA 0.736 45.782 45.100 -0.090 0.000 0.651 237 G HN 0.793 nan 8.290 nan 0.000 0.511 238 D N -0.501 119.821 120.400 -0.129 0.000 2.479 238 D HA 0.437 5.152 4.640 0.125 0.000 0.218 238 D C 1.575 177.796 176.300 -0.131 0.000 1.177 238 D CA 0.358 54.294 54.000 -0.107 0.000 0.830 238 D CB -0.238 40.508 40.800 -0.091 0.000 1.014 238 D HN 1.515 nan 8.370 nan 0.000 0.503 239 G N 0.233 108.920 108.800 -0.188 0.000 2.157 239 G HA2 -0.222 3.813 3.960 0.125 0.000 0.248 239 G HA3 -0.222 3.813 3.960 0.125 0.000 0.248 239 G C 0.367 175.080 174.900 -0.312 0.000 0.979 239 G CA 0.495 45.472 45.100 -0.206 0.000 0.650 239 G HN 0.882 nan 8.290 nan 0.000 0.529 240 T N -1.948 112.351 114.554 -0.425 0.000 2.907 240 T HA 0.836 5.261 4.350 0.125 0.000 0.290 240 T C -0.429 173.792 174.700 -0.799 0.000 1.066 240 T CA -0.980 60.842 62.100 -0.463 0.000 1.012 240 T CB 2.408 71.169 68.868 -0.178 0.000 1.184 240 T HN 0.512 nan 8.240 nan 0.000 0.522 241 F N -0.019 119.705 119.950 -0.377 0.000 2.579 241 F HA 0.673 5.275 4.527 0.126 0.000 0.324 241 F C 0.434 175.656 175.800 -0.964 0.000 1.058 241 F CA -0.978 56.699 58.000 -0.538 0.000 0.944 241 F CB 2.265 41.040 39.000 -0.374 0.000 1.245 241 F HN 0.612 nan 8.300 nan 0.000 0.477 242 Q N 0.739 120.399 119.800 -0.234 0.000 2.496 242 Q HA 0.753 5.168 4.340 0.125 0.000 0.286 242 Q C -1.458 174.707 176.000 0.274 0.000 1.103 242 Q CA -1.425 54.378 55.803 0.001 0.000 0.813 242 Q CB 3.616 32.466 28.738 0.186 0.000 1.444 242 Q HN 0.573 nan 8.270 nan 0.000 0.443 243 K N 0.708 121.339 120.400 0.386 0.000 2.653 243 K HA 0.373 4.768 4.320 0.125 0.000 0.274 243 K C -2.184 174.502 176.600 0.143 0.000 0.974 243 K CA -0.586 55.815 56.287 0.191 0.000 0.868 243 K CB 1.571 34.220 32.500 0.248 0.000 1.408 243 K HN 0.789 nan 8.250 nan 0.000 0.397 244 W N 1.221 122.423 121.300 -0.163 0.000 3.118 244 W HA 0.822 5.558 4.660 0.128 0.000 0.328 244 W C -2.019 174.370 176.519 -0.216 0.000 1.239 244 W CA -1.029 56.095 57.345 -0.370 0.000 1.176 244 W CB 1.376 30.212 29.460 -1.041 0.000 1.433 244 W HN 0.707 nan 8.180 nan 0.000 0.562 245 A N 1.493 124.531 122.820 0.364 0.000 2.374 245 A HA 0.851 5.246 4.320 0.125 0.000 0.305 245 A C -1.255 176.761 177.584 0.720 0.000 1.053 245 A CA -0.504 51.806 52.037 0.457 0.000 0.726 245 A CB 1.272 20.437 19.000 0.275 0.000 1.229 245 A HN 1.253 nan 8.150 nan 0.000 0.431 246 A N 1.349 124.514 122.820 0.575 0.000 2.355 246 A HA 0.845 5.240 4.320 0.125 0.000 0.324 246 A C -0.215 177.306 177.584 -0.105 0.000 1.117 246 A CA -0.189 51.965 52.037 0.194 0.000 0.785 246 A CB 1.288 20.298 19.000 0.017 0.000 1.254 246 A HN 2.195 nan 8.150 nan 0.000 0.453 247 V N -0.361 119.234 119.914 -0.531 0.000 2.823 247 V HA 0.808 5.003 4.120 0.125 0.000 0.312 247 V C -0.583 175.214 176.094 -0.496 0.000 1.072 247 V CA -0.804 61.172 62.300 -0.539 0.000 0.937 247 V CB 1.452 32.792 31.823 -0.804 0.000 1.013 247 V HN 0.638 nan 8.190 nan 0.000 0.430 248 V N 4.267 123.973 119.914 -0.346 0.000 2.364 248 V HA 0.501 4.696 4.120 0.125 0.000 0.272 248 V C 0.109 175.984 176.094 -0.364 0.000 1.036 248 V CA -0.223 61.877 62.300 -0.334 0.000 0.880 248 V CB 1.171 32.863 31.823 -0.217 0.000 0.991 248 V HN 0.770 nan 8.190 nan 0.000 0.460 249 V N 7.779 127.409 119.914 -0.473 0.000 2.715 249 V HA 0.484 4.679 4.120 0.125 0.000 0.310 249 V C -2.376 173.537 176.094 -0.303 0.000 1.054 249 V CA -2.270 59.724 62.300 -0.510 0.000 0.928 249 V CB 2.682 33.999 31.823 -0.842 0.000 1.007 249 V HN 0.703 nan 8.190 nan 0.000 0.437 250 P HA 0.196 nan 4.420 nan 0.000 0.276 250 P C -0.430 176.836 177.300 -0.057 0.000 1.243 250 P CA -0.075 62.983 63.100 -0.070 0.000 0.768 250 P CB 0.434 32.143 31.700 0.014 0.000 0.856 251 S N 2.816 118.491 115.700 -0.042 0.000 2.626 251 S HA 0.258 4.803 4.470 0.125 0.000 0.303 251 S C 1.596 176.215 174.600 0.032 0.000 1.256 251 S CA 1.321 59.522 58.200 0.002 0.000 1.069 251 S CB -0.716 62.497 63.200 0.021 0.000 0.807 251 S HN 0.905 nan 8.310 nan 0.000 0.500 252 G N 2.878 111.707 108.800 0.048 0.000 2.179 252 G HA2 -0.193 3.842 3.960 0.125 0.000 0.220 252 G HA3 -0.193 3.842 3.960 0.125 0.000 0.220 252 G C 0.241 175.191 174.900 0.084 0.000 0.990 252 G CA 0.082 45.220 45.100 0.064 0.000 0.646 252 G HN 0.661 nan 8.290 nan 0.000 0.517 253 Q N -0.590 119.263 119.800 0.088 0.000 2.139 253 Q HA 0.300 4.715 4.340 0.125 0.000 0.219 253 Q C 1.412 177.531 176.000 0.198 0.000 0.805 253 Q CA 0.036 55.931 55.803 0.154 0.000 1.024 253 Q CB 0.577 29.434 28.738 0.198 0.000 1.163 253 Q HN 0.397 nan 8.270 nan 0.000 0.485 254 E N 2.042 122.316 120.200 0.122 0.000 2.187 254 E HA -0.273 4.152 4.350 0.125 0.000 0.199 254 E C 1.912 178.693 176.600 0.301 0.000 1.004 254 E CA 1.917 58.403 56.400 0.144 0.000 0.813 254 E CB -0.038 29.793 29.700 0.217 0.000 0.736 254 E HN 0.515 nan 8.360 nan 0.000 0.468 255 Q N 0.010 119.972 119.800 0.270 0.000 2.297 255 Q HA -0.062 4.353 4.340 0.125 0.000 0.204 255 Q C 1.515 177.660 176.000 0.243 0.000 0.962 255 Q CA 0.924 56.871 55.803 0.240 0.000 0.879 255 Q CB -0.082 28.756 28.738 0.166 0.000 0.947 255 Q HN 0.171 nan 8.270 nan 0.000 0.462 256 R N -0.457 120.217 120.500 0.291 0.000 2.313 256 R HA 0.113 4.528 4.340 0.125 0.000 0.199 256 R C -0.336 176.025 176.300 0.103 0.000 0.958 256 R CA 0.232 56.430 56.100 0.163 0.000 1.047 256 R CB 0.165 30.510 30.300 0.075 0.000 0.955 256 R HN 0.270 nan 8.270 nan 0.000 0.481 257 Y N 0.295 120.694 120.300 0.165 0.000 2.377 257 Y HA 0.244 4.869 4.550 0.125 0.000 0.339 257 Y C 0.542 176.653 175.900 0.351 0.000 1.011 257 Y CA -0.923 57.330 58.100 0.255 0.000 1.093 257 Y CB 2.010 40.573 38.460 0.172 0.000 1.201 257 Y HN -0.117 nan 8.280 nan 0.000 0.455 258 T N -0.742 114.072 114.554 0.433 0.000 2.887 258 T HA 0.489 4.914 4.350 0.125 0.000 0.288 258 T C -1.058 173.493 174.700 -0.249 0.000 1.021 258 T CA -0.837 61.303 62.100 0.066 0.000 1.000 258 T CB 1.379 70.160 68.868 -0.145 0.000 1.034 258 T HN 0.747 nan 8.240 nan 0.000 0.467 259 c N 3.274 121.450 118.600 -0.708 0.000 2.303 259 c HA 0.706 5.351 4.570 0.125 0.000 0.326 259 c C -0.753 172.875 174.090 -0.769 0.000 1.285 259 c CA -0.356 55.358 56.329 -1.024 0.000 1.675 259 c CB -1.154 40.561 42.510 -1.325 0.000 2.289 259 c HN 1.055 nan 8.230 nan 0.000 0.512 260 H N 3.153 122.066 119.070 -0.262 0.000 2.481 260 H HA 0.629 5.260 4.556 0.125 0.000 0.333 260 H C -0.487 174.752 175.328 -0.147 0.000 1.066 260 H CA -0.485 55.475 56.048 -0.148 0.000 1.209 260 H CB 1.444 31.153 29.762 -0.088 0.000 1.445 260 H HN 0.477 nan 8.280 nan 0.000 0.488 261 V N 3.809 123.711 119.914 -0.020 0.000 2.540 261 V HA 0.335 4.530 4.120 0.125 0.000 0.302 261 V C -0.552 175.527 176.094 -0.025 0.000 1.035 261 V CA -0.832 61.436 62.300 -0.053 0.000 0.873 261 V CB 1.623 33.404 31.823 -0.070 0.000 0.992 261 V HN 0.791 nan 8.190 nan 0.000 0.428 262 Q N 3.974 123.749 119.800 -0.042 0.000 2.321 262 Q HA 0.617 5.032 4.340 0.125 0.000 0.270 262 Q C -1.069 174.917 176.000 -0.024 0.000 1.032 262 Q CA -0.584 55.202 55.803 -0.029 0.000 0.784 262 Q CB 2.787 31.499 28.738 -0.044 0.000 1.264 262 Q HN 0.826 nan 8.270 nan 0.000 0.448 263 H N 1.051 120.053 119.070 -0.112 0.000 2.990 263 H HA 0.177 4.808 4.556 0.125 0.000 0.343 263 H C -0.220 175.068 175.328 -0.067 0.000 1.270 263 H CA -0.430 55.542 56.048 -0.128 0.000 1.118 263 H CB 2.327 31.988 29.762 -0.169 0.000 1.861 263 H HN 0.827 nan 8.280 nan 0.000 0.544 264 E N 1.436 121.333 120.200 -0.506 0.000 2.204 264 E HA -0.037 4.388 4.350 0.125 0.000 0.194 264 E C 1.042 177.706 176.600 0.108 0.000 0.989 264 E CA 0.826 57.114 56.400 -0.187 0.000 0.824 264 E CB -0.135 29.394 29.700 -0.284 0.000 0.756 264 E HN 0.714 nan 8.360 nan 0.000 0.477 265 G N 0.737 109.814 108.800 0.461 0.000 3.379 265 G HA2 0.239 4.274 3.960 0.125 0.000 0.253 265 G HA3 0.239 4.274 3.960 0.125 0.000 0.253 265 G C 0.015 175.026 174.900 0.186 0.000 1.262 265 G CA -0.193 45.092 45.100 0.308 0.000 0.959 265 G HN -0.010 nan 8.290 nan 0.000 0.524 266 L N 0.049 121.360 121.223 0.147 0.000 2.409 266 L HA 0.341 4.756 4.340 0.125 0.000 0.272 266 L C -1.641 175.261 176.870 0.053 0.000 0.980 266 L CA -1.755 53.136 54.840 0.086 0.000 0.826 266 L CB 2.976 45.081 42.059 0.077 0.000 1.268 266 L HN -0.127 nan 8.230 nan 0.000 0.407 267 P HA 0.016 nan 4.420 nan 0.000 0.220 267 P C -0.380 176.932 177.300 0.020 0.000 1.152 267 P CA 1.058 64.175 63.100 0.028 0.000 0.812 267 P CB 0.351 32.067 31.700 0.027 0.000 0.792 268 K N -0.226 120.188 120.400 0.023 0.000 2.637 268 K HA 0.285 4.680 4.320 0.125 0.000 0.248 268 K C -2.734 173.879 176.600 0.021 0.000 0.971 268 K CA -1.925 54.373 56.287 0.018 0.000 0.858 268 K CB 1.994 34.505 32.500 0.018 0.000 1.170 268 K HN -0.195 nan 8.250 nan 0.000 0.443 269 P HA -0.116 nan 4.420 nan 0.000 0.255 269 P C -0.217 177.103 177.300 0.033 0.000 1.151 269 P CA 0.584 63.697 63.100 0.021 0.000 0.767 269 P CB 0.260 31.970 31.700 0.017 0.000 0.736 270 L N 2.952 124.188 121.223 0.022 0.000 2.483 270 L HA 0.114 4.529 4.340 0.125 0.000 0.276 270 L C 1.003 177.877 176.870 0.007 0.000 1.213 270 L CA 0.745 55.593 54.840 0.012 0.000 0.843 270 L CB -0.118 41.940 42.059 -0.001 0.000 1.107 270 L HN 0.298 nan 8.230 nan 0.000 0.487 271 T N 3.578 118.127 114.554 -0.008 0.000 2.841 271 T HA 0.606 5.031 4.350 0.125 0.000 0.285 271 T C -0.659 173.983 174.700 -0.096 0.000 0.991 271 T CA -0.456 61.601 62.100 -0.073 0.000 0.966 271 T CB 1.407 70.291 68.868 0.028 0.000 0.962 271 T HN 0.119 nan 8.240 nan 0.000 0.438 272 L N 3.535 124.651 121.223 -0.178 0.000 2.362 272 L HA 0.640 5.055 4.340 0.125 0.000 0.275 272 L C 0.250 177.099 176.870 -0.034 0.000 0.998 272 L CA -0.458 54.328 54.840 -0.089 0.000 0.820 272 L CB 1.754 43.758 42.059 -0.092 0.000 1.270 272 L HN 0.448 nan 8.230 nan 0.000 0.415 273 R N 1.143 121.683 120.500 0.068 0.000 2.854 273 R HA 0.334 4.749 4.340 0.125 0.000 0.271 273 R C -1.055 175.399 176.300 0.257 0.000 0.996 273 R CA -0.754 55.458 56.100 0.187 0.000 0.961 273 R CB 2.092 32.475 30.300 0.139 0.000 1.182 273 R HN 0.646 nan 8.270 nan 0.000 0.479 274 W N 3.283 124.686 121.300 0.171 0.000 2.072 274 W HA 0.153 4.888 4.660 0.125 0.000 0.413 274 W C -0.806 175.764 176.519 0.085 0.000 0.865 274 W CA 0.506 57.930 57.345 0.132 0.000 1.579 274 W CB 0.296 29.847 29.460 0.152 0.000 1.720 274 W HN 0.604 nan 8.180 nan 0.000 0.301 275 E N 0.000 120.082 120.200 -0.197 0.000 2.725 275 E HA 0.000 4.425 4.350 0.125 0.000 0.291 275 E CA 0.000 56.315 56.400 -0.141 0.000 0.976 275 E CB 0.000 29.701 29.700 0.002 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440