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 2vll_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 TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.987 3.960 0.045 0.000 0.244 1 G C 0.000 174.877 174.900 -0.039 0.000 0.946 1 G CA 0.000 45.123 45.100 0.039 0.000 0.502 2 S N 0.464 116.074 115.700 -0.151 0.000 2.568 2 S HA 0.510 5.008 4.470 0.045 0.000 0.282 2 S C -0.473 173.833 174.600 -0.491 0.000 1.338 2 S CA 0.032 58.125 58.200 -0.179 0.000 1.045 2 S CB -0.059 63.068 63.200 -0.123 0.000 0.873 2 S HN 0.472 nan 8.310 nan 0.000 0.516 3 H N 0.045 119.076 119.070 -0.065 0.000 2.985 3 H HA 0.540 5.121 4.556 0.042 0.000 0.360 3 H C -0.698 174.599 175.328 -0.052 0.000 1.221 3 H CA -0.693 55.302 56.048 -0.088 0.000 1.121 3 H CB 1.868 31.503 29.762 -0.211 0.000 1.854 3 H HN 0.664 nan 8.280 nan 0.000 0.551 4 S N 0.947 116.724 115.700 0.127 0.000 2.569 4 S HA 0.615 5.112 4.470 0.045 0.000 0.280 4 S C -0.659 174.022 174.600 0.136 0.000 1.111 4 S CA -0.941 57.326 58.200 0.112 0.000 0.887 4 S CB 2.698 65.946 63.200 0.081 0.000 1.095 4 S HN 0.586 nan 8.310 nan 0.000 0.476 5 M N 2.511 122.205 119.600 0.157 0.000 2.321 5 M HA 0.611 5.118 4.480 0.045 0.000 0.315 5 M C -1.398 174.982 176.300 0.133 0.000 1.052 5 M CA -0.392 55.017 55.300 0.181 0.000 0.936 5 M CB 1.402 34.150 32.600 0.247 0.000 1.639 5 M HN 0.768 nan 8.290 nan 0.000 0.433 6 R N 3.613 124.126 120.500 0.021 0.000 2.621 6 R HA 0.445 4.813 4.340 0.045 0.000 0.284 6 R C -2.109 173.917 176.300 -0.456 0.000 0.998 6 R CA -0.606 55.380 56.100 -0.190 0.000 0.895 6 R CB 2.069 32.217 30.300 -0.252 0.000 1.195 6 R HN 0.690 nan 8.270 nan 0.000 0.450 7 Y N 1.333 121.336 120.300 -0.495 0.000 2.429 7 Y HA 0.523 5.104 4.550 0.053 0.000 0.342 7 Y C -0.328 174.938 175.900 -1.056 0.000 1.004 7 Y CA -0.604 57.093 58.100 -0.672 0.000 1.075 7 Y CB 1.674 39.707 38.460 -0.712 0.000 1.214 7 Y HN 0.375 nan 8.280 nan 0.000 0.455 8 F N 3.315 122.930 119.950 -0.558 0.000 2.518 8 F HA 0.571 5.182 4.527 0.140 0.000 0.323 8 F C -1.214 174.147 175.800 -0.732 0.000 1.129 8 F CA -1.012 56.731 58.000 -0.429 0.000 0.920 8 F CB 1.113 39.990 39.000 -0.204 0.000 1.160 8 F HN 0.204 nan 8.300 nan 0.000 0.440 9 F N 0.811 120.771 119.950 0.016 0.000 2.507 9 F HA 0.650 5.214 4.527 0.062 0.000 0.325 9 F C -0.077 175.630 175.800 -0.156 0.000 1.116 9 F CA -0.863 57.045 58.000 -0.154 0.000 0.930 9 F CB 2.369 41.306 39.000 -0.105 0.000 1.146 9 F HN 0.218 nan 8.300 nan 0.000 0.447 10 T N 1.323 115.824 114.554 -0.088 0.000 2.841 10 T HA 0.450 4.827 4.350 0.045 0.000 0.285 10 T C -0.880 173.825 174.700 0.009 0.000 0.991 10 T CA -0.785 61.304 62.100 -0.020 0.000 0.966 10 T CB 1.636 70.486 68.868 -0.031 0.000 0.962 10 T HN 0.506 nan 8.240 nan 0.000 0.438 11 S N 2.429 118.207 115.700 0.130 0.000 2.519 11 S HA 0.700 5.197 4.470 0.045 0.000 0.309 11 S C -0.860 173.855 174.600 0.192 0.000 1.100 11 S CA -0.531 57.813 58.200 0.241 0.000 1.059 11 S CB 0.597 64.000 63.200 0.338 0.000 1.008 11 S HN 0.494 nan 8.310 nan 0.000 0.478 12 V N 4.970 124.981 119.914 0.162 0.000 2.443 12 V HA 0.472 4.619 4.120 0.045 0.000 0.293 12 V C 0.227 176.396 176.094 0.126 0.000 1.021 12 V CA -0.889 61.485 62.300 0.124 0.000 0.848 12 V CB 1.627 33.493 31.823 0.071 0.000 0.998 12 V HN 0.987 nan 8.190 nan 0.000 0.424 13 S N 5.297 121.081 115.700 0.141 0.000 2.576 13 S HA 0.503 5.000 4.470 0.045 0.000 0.276 13 S C 0.033 174.685 174.600 0.087 0.000 1.339 13 S CA -0.570 57.707 58.200 0.128 0.000 1.039 13 S CB 0.596 63.896 63.200 0.166 0.000 0.902 13 S HN 0.731 nan 8.310 nan 0.000 0.516 14 R N 1.605 122.149 120.500 0.073 0.000 2.644 14 R HA 0.300 4.667 4.340 0.045 0.000 0.271 14 R C -3.061 173.266 176.300 0.046 0.000 1.687 14 R CA -1.589 54.540 56.100 0.048 0.000 1.655 14 R CB 0.783 31.108 30.300 0.042 0.000 1.285 14 R HN 0.454 nan 8.270 nan 0.000 0.643 15 P HA -0.068 nan 4.420 nan 0.000 0.261 15 P C 0.967 178.286 177.300 0.032 0.000 1.173 15 P CA 1.245 64.373 63.100 0.046 0.000 0.760 15 P CB 0.697 32.428 31.700 0.051 0.000 0.783 16 G N 2.091 110.909 108.800 0.030 0.000 2.196 16 G HA2 -0.378 3.609 3.960 0.045 0.000 0.268 16 G HA3 -0.378 3.609 3.960 0.045 0.000 0.268 16 G C 0.844 175.755 174.900 0.020 0.000 0.975 16 G CA 0.549 45.663 45.100 0.022 0.000 0.648 16 G HN 0.851 nan 8.290 nan 0.000 0.538 17 R N -0.112 120.402 120.500 0.023 0.000 2.652 17 R HA 0.731 5.099 4.340 0.045 0.000 0.372 17 R C 2.019 178.334 176.300 0.025 0.000 1.104 17 R CA 1.267 57.379 56.100 0.020 0.000 1.072 17 R CB -0.586 nan 30.300 nan 0.000 1.367 17 R HN 2.471 nan 8.270 nan 0.000 0.577 18 G N -0.027 108.790 108.800 0.027 0.000 2.615 18 G HA2 -0.179 3.808 3.960 0.045 0.000 0.218 18 G HA3 -0.179 3.808 3.960 0.045 0.000 0.218 18 G C -0.639 174.285 174.900 0.041 0.000 1.339 18 G CA -0.266 44.852 45.100 0.031 0.000 0.884 18 G HN 0.453 nan 8.290 nan 0.000 0.559 19 E N 1.972 122.200 120.200 0.046 0.000 2.404 19 E HA 0.273 4.650 4.350 0.045 0.000 0.261 19 E C -1.625 175.021 176.600 0.076 0.000 1.074 19 E CA -0.639 55.797 56.400 0.059 0.000 0.917 19 E CB 0.413 30.150 29.700 0.062 0.000 0.965 19 E HN 0.409 nan 8.360 nan 0.000 0.433 20 P HA 0.037 nan 4.420 nan 0.000 0.269 20 P C -0.135 177.253 177.300 0.147 0.000 1.215 20 P CA -0.084 63.089 63.100 0.121 0.000 0.780 20 P CB 0.542 32.329 31.700 0.145 0.000 0.898 21 R N 1.958 122.542 120.500 0.138 0.000 2.490 21 R HA 0.427 4.794 4.340 0.045 0.000 0.280 21 R C -1.139 175.309 176.300 0.247 0.000 1.077 21 R CA -0.040 56.147 56.100 0.145 0.000 1.065 21 R CB -0.339 30.008 30.300 0.078 0.000 1.003 21 R HN 0.464 nan 8.270 nan 0.000 0.470 22 F N 6.133 126.141 119.950 0.097 0.000 2.562 22 F HA 0.521 5.083 4.527 0.058 0.000 0.319 22 F C -1.594 174.300 175.800 0.156 0.000 1.154 22 F CA -1.007 57.080 58.000 0.146 0.000 0.931 22 F CB 1.180 40.312 39.000 0.220 0.000 1.198 22 F HN 0.275 nan 8.300 nan 0.000 0.444 23 I N 5.547 125.791 120.570 -0.543 0.000 2.466 23 I HA 0.645 4.842 4.170 0.045 0.000 0.289 23 I C -0.506 175.243 176.117 -0.613 0.000 1.026 23 I CA -0.830 60.215 61.300 -0.425 0.000 1.078 23 I CB 1.197 39.067 38.000 -0.217 0.000 1.249 23 I HN 0.756 nan 8.210 nan 0.000 0.429 24 A N 6.548 129.127 122.820 -0.401 0.000 2.355 24 A HA 0.884 5.232 4.320 0.045 0.000 0.317 24 A C -0.583 176.856 177.584 -0.243 0.000 1.094 24 A CA -0.532 51.282 52.037 -0.371 0.000 0.764 24 A CB 1.856 20.802 19.000 -0.090 0.000 1.230 24 A HN 0.648 nan 8.150 nan 0.000 0.448 25 V N -0.515 119.239 119.914 -0.267 0.000 2.925 25 V HA 0.995 5.142 4.120 0.045 0.000 0.311 25 V C -0.000 176.011 176.094 -0.138 0.000 1.104 25 V CA -0.118 62.074 62.300 -0.180 0.000 0.954 25 V CB 1.525 33.285 31.823 -0.106 0.000 1.022 25 V HN 1.513 nan 8.190 nan 0.000 0.427 26 G N 1.663 110.236 108.800 -0.378 0.000 2.495 26 G HA2 0.724 4.711 3.960 0.045 0.000 0.318 26 G HA3 0.724 4.711 3.960 0.045 0.000 0.318 26 G C -2.050 172.572 174.900 -0.464 0.000 1.257 26 G CA -0.676 44.058 45.100 -0.609 0.000 0.962 26 G HN 0.691 nan 8.290 nan 0.000 0.483 27 Y N 0.166 120.490 120.300 0.039 0.000 2.499 27 Y HA 0.554 5.108 4.550 0.008 0.000 0.347 27 Y C -0.062 176.088 175.900 0.417 0.000 0.987 27 Y CA -0.825 57.483 58.100 0.345 0.000 1.044 27 Y CB 2.870 41.495 38.460 0.274 0.000 1.245 27 Y HN 0.371 nan 8.280 nan 0.000 0.461 28 V N 3.980 124.214 119.914 0.534 0.000 2.417 28 V HA 0.286 4.434 4.120 0.045 0.000 0.291 28 V C -0.203 176.095 176.094 0.341 0.000 1.024 28 V CA -0.762 61.710 62.300 0.286 0.000 0.861 28 V CB 1.065 32.915 31.823 0.045 0.000 0.985 28 V HN 0.969 nan 8.190 nan 0.000 0.436 29 D N 3.274 123.836 120.400 0.270 0.000 3.574 29 D HA -0.243 4.425 4.640 0.045 0.000 0.153 29 D C 0.497 176.976 176.300 0.297 0.000 0.965 29 D CA 1.834 55.978 54.000 0.239 0.000 1.047 29 D CB -0.270 40.698 40.800 0.280 0.000 0.492 29 D HN 0.730 nan 8.370 nan 0.000 0.492 30 D N 0.571 121.180 120.400 0.348 0.000 2.427 30 D HA 0.135 4.802 4.640 0.045 0.000 0.224 30 D C -0.276 176.467 176.300 0.738 0.000 1.157 30 D CA 0.390 54.648 54.000 0.429 0.000 0.828 30 D CB 0.157 41.073 40.800 0.193 0.000 0.974 30 D HN 0.045 nan 8.370 nan 0.000 0.498 31 T N 1.036 116.001 114.554 0.685 0.000 2.788 31 T HA 0.153 4.530 4.350 0.045 0.000 0.296 31 T C 0.099 175.017 174.700 0.363 0.000 1.009 31 T CA -0.522 61.889 62.100 0.518 0.000 0.949 31 T CB 2.272 71.410 68.868 0.450 0.000 0.946 31 T HN -0.023 nan 8.240 nan 0.000 0.453 32 Q N 2.412 122.202 119.800 -0.015 0.000 2.364 32 Q HA 0.245 4.612 4.340 0.045 0.000 0.267 32 Q C -0.103 175.805 176.000 -0.154 0.000 0.999 32 Q CA 0.066 55.520 55.803 -0.581 0.000 0.886 32 Q CB 0.330 28.639 28.738 -0.715 0.000 1.243 32 Q HN 0.825 nan 8.270 nan 0.000 0.415 33 F N 1.881 121.609 119.950 -0.369 0.000 2.876 33 F HA 0.299 4.849 4.527 0.038 0.000 0.344 33 F C -0.535 175.100 175.800 -0.275 0.000 1.029 33 F CA -0.410 57.344 58.000 -0.411 0.000 1.154 33 F CB 0.247 38.878 39.000 -0.615 0.000 1.040 33 F HN 0.184 nan 8.300 nan 0.000 0.576 34 V N 0.586 120.013 119.914 -0.812 0.000 3.114 34 V HA 0.888 5.035 4.120 0.045 0.000 0.308 34 V C -0.903 175.004 176.094 -0.312 0.000 1.168 34 V CA -1.213 60.832 62.300 -0.425 0.000 1.015 34 V CB 1.965 33.569 31.823 -0.365 0.000 1.050 34 V HN 0.567 nan 8.190 nan 0.000 0.433 35 R N 1.564 121.985 120.500 -0.131 0.000 2.739 35 R HA 0.857 5.224 4.340 0.045 0.000 0.271 35 R C -2.030 174.313 176.300 0.072 0.000 1.010 35 R CA -0.632 55.417 56.100 -0.085 0.000 0.897 35 R CB 2.068 32.290 30.300 -0.130 0.000 1.236 35 R HN 0.896 nan 8.270 nan 0.000 0.466 36 F N 1.376 121.275 119.950 -0.085 0.000 2.569 36 F HA 0.476 5.028 4.527 0.042 0.000 0.312 36 F C -1.706 174.072 175.800 -0.037 0.000 1.109 36 F CA -0.687 57.306 58.000 -0.011 0.000 0.919 36 F CB 2.415 41.468 39.000 0.089 0.000 1.211 36 F HN 0.757 nan 8.300 nan 0.000 0.446 37 D N 2.694 122.668 120.400 -0.710 0.000 2.620 37 D HA 0.199 4.867 4.640 0.045 0.000 0.252 37 D C 0.589 176.510 176.300 -0.632 0.000 1.207 37 D CA -0.022 53.695 54.000 -0.470 0.000 0.884 37 D CB 2.023 42.657 40.800 -0.277 0.000 1.262 37 D HN 0.510 nan 8.370 nan 0.000 0.552 38 S N 2.650 118.197 115.700 -0.255 0.000 2.420 38 S HA -0.202 4.295 4.470 0.045 0.000 0.237 38 S C 0.952 175.503 174.600 -0.082 0.000 1.023 38 S CA 1.036 59.210 58.200 -0.044 0.000 0.991 38 S CB -0.009 63.339 63.200 0.245 0.000 0.792 38 S HN 0.439 nan 8.310 nan 0.000 0.488 39 D N 1.733 122.072 120.400 -0.101 0.000 2.350 39 D HA 0.466 5.133 4.640 0.045 0.000 0.213 39 D C 0.746 176.986 176.300 -0.100 0.000 1.031 39 D CA 0.538 54.496 54.000 -0.070 0.000 0.861 39 D CB 0.224 40.996 40.800 -0.046 0.000 0.926 39 D HN 0.606 nan 8.370 nan 0.000 0.520 40 A N 0.231 122.951 122.820 -0.168 0.000 2.287 40 A HA 0.598 4.945 4.320 0.045 0.000 0.273 40 A C 1.438 178.948 177.584 -0.122 0.000 1.091 40 A CA 0.213 52.157 52.037 -0.155 0.000 0.817 40 A CB 0.792 19.668 19.000 -0.207 0.000 1.069 40 A HN 0.107 nan 8.150 nan 0.000 0.492 41 A N 0.450 123.216 122.820 -0.090 0.000 1.930 41 A HA 0.022 4.369 4.320 0.045 0.000 0.215 41 A C 2.378 179.934 177.584 -0.046 0.000 1.176 41 A CA 1.974 53.976 52.037 -0.057 0.000 0.632 41 A CB -1.049 17.923 19.000 -0.046 0.000 0.819 41 A HN 1.617 nan 8.150 nan 0.000 0.445 42 S N -1.467 114.196 115.700 -0.061 0.000 2.382 42 S HA -0.201 4.296 4.470 0.045 0.000 0.228 42 S C 0.917 175.526 174.600 0.015 0.000 1.027 42 S CA 1.295 59.477 58.200 -0.031 0.000 0.991 42 S CB -0.354 62.818 63.200 -0.048 0.000 0.823 42 S HN 0.541 nan 8.310 nan 0.000 0.469 43 Q N 0.265 120.061 119.800 -0.007 0.000 2.475 43 Q HA -0.137 4.230 4.340 0.045 0.000 0.280 43 Q C -0.520 175.693 176.000 0.355 0.000 1.234 43 Q CA 0.999 56.884 55.803 0.137 0.000 0.873 43 Q CB -1.670 27.159 28.738 0.153 0.000 1.256 43 Q HN 0.764 nan 8.270 nan 0.000 0.475 44 R N -0.587 120.079 120.500 0.277 0.000 2.795 44 R HA 0.579 4.946 4.340 0.045 0.000 0.275 44 R C 0.040 176.603 176.300 0.437 0.000 0.981 44 R CA -1.247 55.054 56.100 0.334 0.000 0.917 44 R CB 1.006 31.401 30.300 0.158 0.000 1.202 44 R HN 0.083 nan 8.270 nan 0.000 0.469 45 M N 1.928 121.780 119.600 0.420 0.000 2.252 45 M HA 0.033 4.541 4.480 0.045 0.000 0.348 45 M C -0.735 175.728 176.300 0.272 0.000 1.334 45 M CA 1.298 56.824 55.300 0.377 0.000 1.071 45 M CB 0.300 33.086 32.600 0.309 0.000 1.763 45 M HN 0.388 nan 8.290 nan 0.000 0.452 46 E N 6.430 126.705 120.200 0.125 0.000 2.256 46 E HA 0.512 4.890 4.350 0.045 0.000 0.267 46 E C -2.548 173.958 176.600 -0.156 0.000 0.892 46 E CA -2.161 54.140 56.400 -0.165 0.000 0.775 46 E CB 1.394 31.002 29.700 -0.153 0.000 1.207 46 E HN 0.453 nan 8.360 nan 0.000 0.420 47 P HA 0.137 nan 4.420 nan 0.000 0.275 47 P C -0.260 176.927 177.300 -0.188 0.000 1.227 47 P CA -0.297 62.696 63.100 -0.177 0.000 0.781 47 P CB 0.914 32.430 31.700 -0.306 0.000 0.906 48 R N 0.911 121.299 120.500 -0.187 0.000 2.572 48 R HA 0.511 4.878 4.340 0.045 0.000 0.370 48 R C 0.055 176.220 176.300 -0.225 0.000 1.005 48 R CA -0.289 55.688 56.100 -0.205 0.000 1.146 48 R CB 0.736 30.904 30.300 -0.219 0.000 1.390 48 R HN 0.540 nan 8.270 nan 0.000 0.553 49 A N 1.272 123.902 122.820 -0.317 0.000 2.475 49 A HA 0.611 4.958 4.320 0.045 0.000 0.301 49 A C -2.128 175.175 177.584 -0.468 0.000 1.059 49 A CA -1.238 50.538 52.037 -0.435 0.000 0.710 49 A CB 1.979 20.529 19.000 -0.750 0.000 1.288 49 A HN -0.185 nan 8.150 nan 0.000 0.408 50 P HA -0.128 nan 4.420 nan 0.000 0.217 50 P C 1.427 178.658 177.300 -0.116 0.000 1.150 50 P CA 1.503 64.518 63.100 -0.142 0.000 0.832 50 P CB -0.195 31.496 31.700 -0.014 0.000 0.787 51 W N -0.237 121.069 121.300 0.010 0.000 2.425 51 W HA -0.025 4.656 4.660 0.035 0.000 0.277 51 W C 1.492 178.022 176.519 0.018 0.000 1.231 51 W CA -0.029 57.319 57.345 0.005 0.000 1.248 51 W CB -1.663 27.784 29.460 -0.022 0.000 1.117 51 W HN -0.138 nan 8.180 nan 0.000 0.568 52 I N 1.884 122.224 120.570 -0.383 0.000 2.928 52 I HA -0.117 4.080 4.170 0.045 0.000 0.266 52 I C 2.165 178.378 176.117 0.160 0.000 1.234 52 I CA 1.099 62.290 61.300 -0.181 0.000 1.483 52 I CB -0.410 37.353 38.000 -0.394 0.000 1.097 52 I HN -0.079 nan 8.210 nan 0.000 0.455 53 E N -0.096 120.162 120.200 0.096 0.000 2.333 53 E HA -0.240 4.137 4.350 0.045 0.000 0.198 53 E C 2.015 178.740 176.600 0.209 0.000 1.007 53 E CA 1.008 57.499 56.400 0.152 0.000 0.845 53 E CB -0.144 29.558 29.700 0.003 0.000 0.766 53 E HN 0.745 nan 8.360 nan 0.000 0.507 54 Q N 1.253 121.156 119.800 0.171 0.000 2.432 54 Q HA -0.032 4.335 4.340 0.045 0.000 0.205 54 Q C 0.793 176.893 176.000 0.166 0.000 0.945 54 Q CA 0.545 56.442 55.803 0.155 0.000 0.924 54 Q CB -0.231 nan 28.738 nan 0.000 1.016 54 Q HN 0.149 nan 8.270 nan 0.000 0.503 55 E N 0.222 120.516 120.200 0.157 0.000 2.398 55 E HA 0.362 4.739 4.350 0.045 0.000 0.263 55 E C 0.349 177.102 176.600 0.255 0.000 1.046 55 E CA 0.410 56.831 56.400 0.034 0.000 0.908 55 E CB 1.154 30.528 29.700 -0.544 0.000 0.963 55 E HN 0.547 nan 8.360 nan 0.000 0.431 56 G N 2.137 111.064 108.800 0.212 0.000 2.543 56 G HA2 0.173 4.160 3.960 0.045 0.000 0.290 56 G HA3 0.173 4.160 3.960 0.045 0.000 0.290 56 G C -1.543 173.586 174.900 0.380 0.000 1.310 56 G CA -0.864 44.403 45.100 0.278 0.000 1.025 56 G HN 0.300 nan 8.290 nan 0.000 0.502 57 P HA -0.128 nan 4.420 nan 0.000 0.218 57 P C 1.266 178.719 177.300 0.255 0.000 1.148 57 P CA 1.244 64.539 63.100 0.326 0.000 0.822 57 P CB 0.308 32.133 31.700 0.208 0.000 0.784 58 E N -0.191 120.130 120.200 0.202 0.000 2.110 58 E HA -0.226 4.152 4.350 0.045 0.000 0.193 58 E C 2.112 178.801 176.600 0.149 0.000 0.988 58 E CA 1.151 57.646 56.400 0.159 0.000 0.804 58 E CB -1.288 28.499 29.700 0.145 0.000 0.745 58 E HN 0.249 nan 8.360 nan 0.000 0.458 59 Y N -0.740 119.567 120.300 0.011 0.000 2.114 59 Y HA -0.174 4.401 4.550 0.042 0.000 0.284 59 Y C 1.756 177.504 175.900 -0.254 0.000 1.143 59 Y CA 2.268 60.277 58.100 -0.151 0.000 1.135 59 Y CB -0.533 37.736 38.460 -0.319 0.000 0.980 59 Y HN 0.099 nan 8.280 nan 0.000 0.499 60 W N 0.792 122.216 121.300 0.208 0.000 2.363 60 W HA -0.157 4.527 4.660 0.039 0.000 0.296 60 W C 2.056 178.572 176.519 -0.005 0.000 1.212 60 W CA 1.120 58.514 57.345 0.081 0.000 1.260 60 W CB -0.407 29.138 29.460 0.142 0.000 1.131 60 W HN 0.077 nan 8.180 nan 0.000 0.530 61 D N -0.634 119.885 120.400 0.197 0.000 2.144 61 D HA -0.090 4.577 4.640 0.045 0.000 0.200 61 D C 2.403 178.718 176.300 0.026 0.000 0.978 61 D CA 1.725 55.794 54.000 0.116 0.000 0.833 61 D CB -1.028 39.837 40.800 0.108 0.000 0.961 61 D HN 0.191 nan 8.370 nan 0.000 0.470 62 G N 0.863 109.644 108.800 -0.033 0.000 2.404 62 G HA2 -0.209 3.778 3.960 0.045 0.000 0.215 62 G HA3 -0.209 3.778 3.960 0.045 0.000 0.215 62 G C 1.511 176.311 174.900 -0.166 0.000 1.174 62 G CA 0.366 45.418 45.100 -0.079 0.000 0.780 62 G HN 0.118 nan 8.290 nan 0.000 0.537 63 E N 0.577 120.584 120.200 -0.322 0.000 2.153 63 E HA -0.079 4.298 4.350 0.045 0.000 0.194 63 E C 2.723 179.218 176.600 -0.174 0.000 0.988 63 E CA 1.191 57.384 56.400 -0.345 0.000 0.811 63 E CB -0.700 28.670 29.700 -0.549 0.000 0.746 63 E HN 0.325 nan 8.360 nan 0.000 0.466 64 T N 1.109 115.626 114.554 -0.062 0.000 2.737 64 T HA -0.151 4.227 4.350 0.045 0.000 0.265 64 T C 1.945 176.589 174.700 -0.093 0.000 1.038 64 T CA 1.445 63.529 62.100 -0.027 0.000 1.144 64 T CB -0.077 68.844 68.868 0.088 0.000 0.866 64 T HN 0.179 nan 8.240 nan 0.000 0.434 65 R N 1.201 121.665 120.500 -0.060 0.000 2.081 65 R HA -0.064 4.304 4.340 0.045 0.000 0.235 65 R C 2.201 178.454 176.300 -0.079 0.000 1.131 65 R CA 1.436 57.504 56.100 -0.054 0.000 0.960 65 R CB -0.059 30.226 30.300 -0.024 0.000 0.856 65 R HN 0.305 nan 8.270 nan 0.000 0.436 66 K N -0.079 120.267 120.400 -0.091 0.000 2.097 66 K HA -0.069 4.278 4.320 0.045 0.000 0.205 66 K C 2.011 178.562 176.600 -0.081 0.000 1.050 66 K CA 1.199 57.451 56.287 -0.058 0.000 0.938 66 K CB -0.146 32.306 32.500 -0.079 0.000 0.718 66 K HN 0.060 nan 8.250 nan 0.000 0.442 67 V N 1.875 121.644 119.914 -0.241 0.000 2.548 67 V HA -0.205 3.942 4.120 0.045 0.000 0.249 67 V C 1.754 177.620 176.094 -0.380 0.000 1.055 67 V CA 1.654 63.757 62.300 -0.327 0.000 1.065 67 V CB -0.184 31.417 31.823 -0.369 0.000 0.681 67 V HN 0.239 nan 8.190 nan 0.000 0.462 68 K N 0.101 120.265 120.400 -0.393 0.000 2.097 68 K HA -0.095 4.252 4.320 0.045 0.000 0.206 68 K C 2.245 178.728 176.600 -0.194 0.000 1.049 68 K CA 1.426 57.529 56.287 -0.308 0.000 0.933 68 K CB -0.401 31.998 32.500 -0.168 0.000 0.717 68 K HN 0.544 nan 8.250 nan 0.000 0.442 69 A N 1.005 123.758 122.820 -0.111 0.000 1.902 69 A HA -0.199 4.148 4.320 0.045 0.000 0.217 69 A C 1.697 179.219 177.584 -0.104 0.000 1.181 69 A CA 1.581 53.568 52.037 -0.084 0.000 0.623 69 A CB -0.717 18.255 19.000 -0.048 0.000 0.818 69 A HN 0.268 nan 8.150 nan 0.000 0.443 70 H N -0.635 118.299 119.070 -0.228 0.000 2.319 70 H HA -0.100 4.483 4.556 0.046 0.000 0.299 70 H C 2.661 177.774 175.328 -0.359 0.000 1.092 70 H CA 1.733 57.650 56.048 -0.219 0.000 1.302 70 H CB -0.381 29.292 29.762 -0.148 0.000 1.373 70 H HN 0.496 nan 8.280 nan 0.000 0.497 71 S N -0.330 114.967 115.700 -0.671 0.000 2.365 71 S HA -0.229 4.268 4.470 0.045 0.000 0.225 71 S C 2.091 176.450 174.600 -0.402 0.000 1.039 71 S CA 1.393 58.918 58.200 -1.125 0.000 1.033 71 S CB -0.070 62.628 63.200 -0.837 0.000 0.887 71 S HN 0.358 nan 8.310 nan 0.000 0.447 72 Q N 0.449 120.106 119.800 -0.240 0.000 2.084 72 Q HA -0.058 4.309 4.340 0.045 0.000 0.202 72 Q C 2.425 178.358 176.000 -0.112 0.000 0.978 72 Q CA 1.838 57.564 55.803 -0.129 0.000 0.844 72 Q CB -1.481 27.197 28.738 -0.100 0.000 0.898 72 Q HN 0.585 nan 8.270 nan 0.000 0.426 73 T N 0.145 114.609 114.554 -0.149 0.000 2.684 73 T HA -0.155 4.222 4.350 0.045 0.000 0.267 73 T C 1.556 176.160 174.700 -0.161 0.000 1.036 73 T CA 1.745 63.740 62.100 -0.175 0.000 1.148 73 T CB -0.301 68.409 68.868 -0.262 0.000 0.863 73 T HN 0.451 nan 8.240 nan 0.000 0.436 74 H N 0.140 119.168 119.070 -0.069 0.000 2.423 74 H HA 0.145 4.731 4.556 0.049 0.000 0.297 74 H C 2.498 177.841 175.328 0.024 0.000 1.075 74 H CA 1.013 57.082 56.048 0.034 0.000 1.342 74 H CB 0.032 29.873 29.762 0.133 0.000 1.395 74 H HN 0.126 nan 8.280 nan 0.000 0.530 75 R N 0.567 121.118 120.500 0.084 0.000 2.083 75 R HA -0.135 4.233 4.340 0.045 0.000 0.237 75 R C 1.858 178.166 176.300 0.014 0.000 1.137 75 R CA 1.540 57.672 56.100 0.054 0.000 0.951 75 R CB -0.318 29.992 30.300 0.017 0.000 0.851 75 R HN 0.184 nan 8.270 nan 0.000 0.434 76 V N 1.700 121.598 119.914 -0.026 0.000 2.295 76 V HA -0.249 3.899 4.120 0.045 0.000 0.246 76 V C 1.767 177.807 176.094 -0.091 0.000 1.049 76 V CA 2.124 64.388 62.300 -0.060 0.000 1.024 76 V CB -0.553 31.226 31.823 -0.074 0.000 0.648 76 V HN 0.371 nan 8.190 nan 0.000 0.447 77 D N 0.138 120.487 120.400 -0.084 0.000 2.133 77 D HA -0.179 4.488 4.640 0.045 0.000 0.195 77 D C 2.116 178.322 176.300 -0.157 0.000 0.997 77 D CA 1.279 55.199 54.000 -0.134 0.000 0.840 77 D CB -0.339 40.420 40.800 -0.067 0.000 0.947 77 D HN 0.347 nan 8.370 nan 0.000 0.452 78 L N 0.442 121.642 121.223 -0.037 0.000 2.042 78 L HA -0.115 4.252 4.340 0.045 0.000 0.210 78 L C 2.574 179.393 176.870 -0.084 0.000 1.076 78 L CA 1.512 56.348 54.840 -0.006 0.000 0.749 78 L CB -0.625 41.493 42.059 0.099 0.000 0.893 78 L HN 0.105 nan 8.230 nan 0.000 0.432 79 G N -1.196 107.549 108.800 -0.092 0.000 2.402 79 G HA2 -0.220 3.767 3.960 0.045 0.000 0.216 79 G HA3 -0.220 3.767 3.960 0.045 0.000 0.216 79 G C 1.561 176.329 174.900 -0.219 0.000 1.162 79 G CA 1.191 46.221 45.100 -0.117 0.000 0.777 79 G HN 0.291 nan 8.290 nan 0.000 0.539 80 T N 1.443 115.805 114.554 -0.319 0.000 2.708 80 T HA -0.060 4.318 4.350 0.045 0.000 0.266 80 T C 2.440 176.641 174.700 -0.832 0.000 1.037 80 T CA 1.055 62.812 62.100 -0.572 0.000 1.146 80 T CB -0.221 68.289 68.868 -0.597 0.000 0.865 80 T HN 0.142 nan 8.240 nan 0.000 0.435 81 L N 0.564 121.388 121.223 -0.664 0.000 2.056 81 L HA -0.032 4.335 4.340 0.045 0.000 0.207 81 L C 2.804 179.522 176.870 -0.253 0.000 1.078 81 L CA 1.279 55.757 54.840 -0.603 0.000 0.749 81 L CB -0.517 40.954 42.059 -0.981 0.000 0.901 81 L HN 0.163 nan 8.230 nan 0.000 0.433 82 R N 0.387 120.760 120.500 -0.212 0.000 2.113 82 R HA -0.200 4.167 4.340 0.045 0.000 0.244 82 R C 2.204 178.473 176.300 -0.051 0.000 1.142 82 R CA 1.919 57.958 56.100 -0.100 0.000 0.953 82 R CB -0.736 29.506 30.300 -0.097 0.000 0.860 82 R HN 0.383 nan 8.270 nan 0.000 0.438 83 G N -0.217 108.508 108.800 -0.126 0.000 2.459 83 G HA2 -0.273 3.715 3.960 0.045 0.000 0.217 83 G HA3 -0.273 3.715 3.960 0.045 0.000 0.217 83 G C 0.994 175.901 174.900 0.012 0.000 1.183 83 G CA 0.842 45.896 45.100 -0.076 0.000 0.776 83 G HN 0.338 nan 8.290 nan 0.000 0.552 84 Y N -0.135 120.060 120.300 -0.174 0.000 2.207 84 Y HA -0.062 4.515 4.550 0.045 0.000 0.287 84 Y C 2.149 177.829 175.900 -0.367 0.000 1.156 84 Y CA 0.229 58.139 58.100 -0.317 0.000 1.182 84 Y CB -0.831 37.333 38.460 -0.492 0.000 0.979 84 Y HN 0.339 nan 8.280 nan 0.000 0.521 85 Y N -0.605 119.766 120.300 0.118 0.000 2.485 85 Y HA 0.154 4.732 4.550 0.046 0.000 0.260 85 Y C 0.847 176.789 175.900 0.069 0.000 1.173 85 Y CA -0.346 57.817 58.100 0.105 0.000 1.252 85 Y CB -0.312 38.239 38.460 0.152 0.000 1.123 85 Y HN 0.036 nan 8.280 nan 0.000 0.524 86 N N 1.746 120.532 118.700 0.144 0.000 2.714 86 N HA -0.235 4.532 4.740 0.045 0.000 0.253 86 N C -0.890 174.682 175.510 0.104 0.000 1.024 86 N CA 0.551 53.657 53.050 0.095 0.000 0.726 86 N CB -0.918 37.614 38.487 0.076 0.000 0.908 86 N HN 0.504 nan 8.380 nan 0.000 0.542 87 Q N -0.273 119.585 119.800 0.097 0.000 2.226 87 Q HA 0.445 4.812 4.340 0.045 0.000 0.256 87 Q C 0.159 176.206 176.000 0.078 0.000 0.962 87 Q CA -0.677 55.182 55.803 0.094 0.000 0.887 87 Q CB 1.428 30.193 28.738 0.044 0.000 1.282 87 Q HN 0.401 nan 8.270 nan 0.000 0.449 88 S N 0.662 116.426 115.700 0.107 0.000 2.568 88 S HA -0.042 4.456 4.470 0.045 0.000 0.282 88 S C 0.853 175.516 174.600 0.104 0.000 1.338 88 S CA -0.165 58.091 58.200 0.093 0.000 1.045 88 S CB 0.627 63.880 63.200 0.089 0.000 0.873 88 S HN 0.650 nan 8.310 nan 0.000 0.516 89 E N 2.354 122.598 120.200 0.073 0.000 2.409 89 E HA -0.078 4.299 4.350 0.045 0.000 0.198 89 E C 1.816 178.466 176.600 0.084 0.000 1.024 89 E CA 0.887 57.330 56.400 0.070 0.000 0.861 89 E CB -0.188 29.539 29.700 0.045 0.000 0.788 89 E HN 0.742 nan 8.360 nan 0.000 0.521 90 A N 0.765 123.635 122.820 0.082 0.000 2.030 90 A HA 0.150 4.497 4.320 0.045 0.000 0.215 90 A C 1.419 179.040 177.584 0.062 0.000 1.164 90 A CA 0.779 52.853 52.037 0.062 0.000 0.697 90 A CB -0.037 18.990 19.000 0.044 0.000 0.827 90 A HN 0.171 nan 8.150 nan 0.000 0.457 91 G N -0.421 108.439 108.800 0.100 0.000 2.448 91 G HA2 0.416 4.403 3.960 0.045 0.000 0.285 91 G HA3 0.416 4.403 3.960 0.045 0.000 0.285 91 G C -0.081 174.812 174.900 -0.011 0.000 1.176 91 G CA 0.277 45.382 45.100 0.009 0.000 0.852 91 G HN 0.227 nan 8.290 nan 0.000 0.530 92 S N 0.273 115.880 115.700 -0.155 0.000 2.537 92 S HA 0.516 5.013 4.470 0.045 0.000 0.275 92 S C -0.414 173.974 174.600 -0.354 0.000 1.272 92 S CA -0.513 57.618 58.200 -0.114 0.000 1.050 92 S CB 0.234 63.388 63.200 -0.076 0.000 0.961 92 S HN 0.622 nan 8.310 nan 0.000 0.496 93 H N 0.897 119.977 119.070 0.018 0.000 2.894 93 H HA 0.565 5.148 4.556 0.045 0.000 0.368 93 H C -0.659 174.685 175.328 0.026 0.000 1.181 93 H CA -0.587 55.445 56.048 -0.027 0.000 1.146 93 H CB 2.007 31.791 29.762 0.037 0.000 1.839 93 H HN 0.511 nan 8.280 nan 0.000 0.557 94 T N 1.526 116.136 114.554 0.094 0.000 2.841 94 T HA 0.428 4.806 4.350 0.045 0.000 0.285 94 T C -0.806 174.036 174.700 0.236 0.000 0.991 94 T CA -0.692 61.482 62.100 0.122 0.000 0.966 94 T CB 1.132 70.022 68.868 0.036 0.000 0.962 94 T HN 0.203 nan 8.240 nan 0.000 0.438 95 V N 3.954 124.050 119.914 0.304 0.000 2.435 95 V HA 0.471 4.618 4.120 0.045 0.000 0.290 95 V C -0.210 176.049 176.094 0.275 0.000 1.030 95 V CA -0.680 61.842 62.300 0.369 0.000 0.881 95 V CB 1.651 33.733 31.823 0.432 0.000 0.983 95 V HN 0.822 nan 8.190 nan 0.000 0.445 96 Q N 3.549 123.515 119.800 0.276 0.000 2.377 96 Q HA 0.707 5.074 4.340 0.045 0.000 0.271 96 Q C -0.714 175.398 176.000 0.187 0.000 1.077 96 Q CA -0.756 55.170 55.803 0.205 0.000 0.820 96 Q CB 3.142 31.985 28.738 0.175 0.000 1.347 96 Q HN 0.658 nan 8.270 nan 0.000 0.444 97 R N 2.152 122.735 120.500 0.139 0.000 2.651 97 R HA 0.600 4.968 4.340 0.045 0.000 0.278 97 R C -1.760 174.628 176.300 0.146 0.000 1.010 97 R CA -0.594 55.488 56.100 -0.030 0.000 0.896 97 R CB 1.739 31.909 30.300 -0.217 0.000 1.211 97 R HN 0.606 nan 8.270 nan 0.000 0.456 98 M N 4.862 124.488 119.600 0.044 0.000 2.386 98 M HA 0.374 4.881 4.480 0.045 0.000 0.293 98 M C -2.090 174.270 176.300 0.101 0.000 1.120 98 M CA -0.610 54.650 55.300 -0.068 0.000 0.909 98 M CB 1.890 34.408 32.600 -0.136 0.000 1.661 98 M HN 0.738 nan 8.290 nan 0.000 0.452 99 Y N 1.438 121.806 120.300 0.114 0.000 2.638 99 Y HA 0.933 5.517 4.550 0.056 0.000 0.335 99 Y C -0.525 175.572 175.900 0.329 0.000 1.155 99 Y CA -0.424 57.852 58.100 0.294 0.000 1.046 99 Y CB 1.016 39.752 38.460 0.460 0.000 1.303 99 Y HN 0.976 nan 8.280 nan 0.000 0.460 100 G N -0.684 108.552 108.800 0.727 0.000 2.345 100 G HA2 0.470 4.458 3.960 0.045 0.000 0.285 100 G HA3 0.470 4.458 3.960 0.045 0.000 0.285 100 G C -1.651 173.590 174.900 0.568 0.000 1.297 100 G CA -0.427 45.030 45.100 0.596 0.000 0.875 100 G HN 1.698 nan 8.290 nan 0.000 0.506 101 c N -0.927 117.933 118.600 0.433 0.000 2.994 101 c HA 0.889 5.486 4.570 0.045 0.000 0.305 101 c C -1.328 172.923 174.090 0.267 0.000 1.251 101 c CA -1.247 55.311 56.329 0.382 0.000 1.478 101 c CB 1.676 44.397 42.510 0.352 0.000 1.922 101 c HN 0.739 nan 8.230 nan 0.000 0.472 102 D N 1.226 121.723 120.400 0.162 0.000 2.248 102 D HA 0.637 5.304 4.640 0.045 0.000 0.246 102 D C -0.083 176.185 176.300 -0.054 0.000 1.027 102 D CA -0.096 53.942 54.000 0.063 0.000 0.853 102 D CB 2.132 42.967 40.800 0.058 0.000 1.243 102 D HN 0.861 nan 8.370 nan 0.000 0.462 103 V N -1.176 118.730 119.914 -0.013 0.000 2.769 103 V HA 0.938 5.085 4.120 0.045 0.000 0.312 103 V C 0.718 176.817 176.094 0.009 0.000 1.058 103 V CA -0.771 61.523 62.300 -0.012 0.000 0.952 103 V CB 1.458 33.298 31.823 0.028 0.000 1.019 103 V HN 0.487 nan 8.190 nan 0.000 0.445 104 G N 1.412 110.231 108.800 0.031 0.000 2.535 104 G HA2 0.364 4.351 3.960 0.045 0.000 0.282 104 G HA3 0.364 4.351 3.960 0.045 0.000 0.282 104 G C 1.042 176.031 174.900 0.147 0.000 1.350 104 G CA 0.082 45.210 45.100 0.048 0.000 1.039 104 G HN 1.526 nan 8.290 nan 0.000 0.509 105 S N -0.712 115.061 115.700 0.120 0.000 2.474 105 S HA -0.135 4.362 4.470 0.045 0.000 0.235 105 S C 1.414 176.142 174.600 0.214 0.000 0.997 105 S CA 1.608 59.911 58.200 0.172 0.000 0.949 105 S CB -0.170 63.077 63.200 0.078 0.000 0.766 105 S HN 0.654 nan 8.310 nan 0.000 0.517 106 D N -1.085 119.420 120.400 0.175 0.000 2.340 106 D HA -0.068 4.600 4.640 0.045 0.000 0.220 106 D C 0.028 176.490 176.300 0.270 0.000 1.039 106 D CA -0.196 53.885 54.000 0.135 0.000 0.866 106 D CB -0.835 40.012 40.800 0.079 0.000 0.913 106 D HN 0.438 nan 8.370 nan 0.000 0.523 107 W N 0.776 122.103 121.300 0.046 0.000 3.207 107 W HA -0.249 4.442 4.660 0.051 0.000 0.291 107 W C -0.188 176.361 176.519 0.049 0.000 1.105 107 W CA -0.363 57.015 57.345 0.055 0.000 0.612 107 W CB -2.445 27.038 29.460 0.038 0.000 2.140 107 W HN 0.083 nan 8.180 nan 0.000 1.420 108 R N 0.235 120.874 120.500 0.232 0.000 2.500 108 R HA 0.443 4.810 4.340 0.045 0.000 0.277 108 R C 0.371 176.764 176.300 0.155 0.000 1.026 108 R CA -1.126 55.081 56.100 0.178 0.000 1.058 108 R CB 0.506 30.891 30.300 0.140 0.000 1.078 108 R HN -0.122 nan 8.270 nan 0.000 0.509 109 F N 2.353 122.331 119.950 0.046 0.000 2.623 109 F HA -0.140 4.415 4.527 0.045 0.000 0.386 109 F C 0.580 176.398 175.800 0.029 0.000 1.068 109 F CA 0.353 58.371 58.000 0.029 0.000 1.265 109 F CB 0.472 39.477 39.000 0.009 0.000 1.026 109 F HN 0.425 nan 8.300 nan 0.000 0.568 110 L N 5.326 125.984 121.223 -0.941 0.000 2.586 110 L HA 0.473 4.840 4.340 0.045 0.000 0.204 110 L C -0.122 176.146 176.870 -1.003 0.000 1.053 110 L CA 0.700 55.120 54.840 -0.701 0.000 0.856 110 L CB -0.019 41.854 42.059 -0.311 0.000 1.192 110 L HN 0.680 nan 8.230 nan 0.000 0.484 111 R N -1.231 118.569 120.500 -1.168 0.000 2.594 111 R HA 0.606 4.973 4.340 0.045 0.000 0.265 111 R C -1.110 174.942 176.300 -0.413 0.000 1.070 111 R CA -0.175 55.512 56.100 -0.689 0.000 0.909 111 R CB 1.748 31.805 30.300 -0.404 0.000 1.243 111 R HN 0.216 nan 8.270 nan 0.000 0.455 112 G N 1.348 110.062 108.800 -0.143 0.000 2.498 112 G HA2 0.698 4.685 3.960 0.045 0.000 0.312 112 G HA3 0.698 4.685 3.960 0.045 0.000 0.312 112 G C -1.713 173.052 174.900 -0.225 0.000 1.230 112 G CA -0.292 44.881 45.100 0.122 0.000 0.968 112 G HN 0.358 nan 8.290 nan 0.000 0.481 113 Y N -0.969 119.505 120.300 0.290 0.000 2.534 113 Y HA 0.626 5.211 4.550 0.058 0.000 0.345 113 Y C -0.403 175.746 175.900 0.415 0.000 1.031 113 Y CA -0.928 57.341 58.100 0.282 0.000 1.022 113 Y CB 2.897 41.488 38.460 0.219 0.000 1.292 113 Y HN 0.836 nan 8.280 nan 0.000 0.459 114 H N 1.980 121.317 119.070 0.445 0.000 3.278 114 H HA 0.415 5.000 4.556 0.048 0.000 0.326 114 H C -1.729 173.915 175.328 0.526 0.000 1.113 114 H CA -0.466 55.864 56.048 0.469 0.000 1.553 114 H CB 0.839 30.827 29.762 0.377 0.000 1.997 114 H HN 0.689 nan 8.280 nan 0.000 0.456 115 Q N 3.578 123.509 119.800 0.218 0.000 2.462 115 Q HA 0.395 4.762 4.340 0.045 0.000 0.285 115 Q C -1.759 174.407 176.000 0.277 0.000 1.035 115 Q CA -1.160 54.872 55.803 0.382 0.000 0.799 115 Q CB 2.474 31.433 28.738 0.368 0.000 1.452 115 Q HN 0.414 nan 8.270 nan 0.000 0.404 116 Y N -0.413 120.084 120.300 0.329 0.000 2.536 116 Y HA 0.814 5.394 4.550 0.051 0.000 0.347 116 Y C -0.613 175.497 175.900 0.349 0.000 1.000 116 Y CA -0.562 57.743 58.100 0.342 0.000 1.051 116 Y CB 2.840 41.541 38.460 0.402 0.000 1.259 116 Y HN 0.911 nan 8.280 nan 0.000 0.468 117 A N 1.654 124.759 122.820 0.476 0.000 2.435 117 A HA 0.701 5.048 4.320 0.045 0.000 0.304 117 A C -2.475 175.348 177.584 0.399 0.000 1.064 117 A CA -0.665 51.608 52.037 0.393 0.000 0.727 117 A CB 1.214 20.372 19.000 0.264 0.000 1.284 117 A HN 0.612 nan 8.150 nan 0.000 0.415 118 Y N 1.287 121.700 120.300 0.189 0.000 2.350 118 Y HA 0.432 5.009 4.550 0.045 0.000 0.338 118 Y C -0.190 175.746 175.900 0.061 0.000 0.961 118 Y CA -1.019 57.132 58.100 0.085 0.000 1.100 118 Y CB 1.183 39.638 38.460 -0.008 0.000 1.179 118 Y HN 0.887 nan 8.280 nan 0.000 0.454 119 D N 4.567 124.756 120.400 -0.351 0.000 2.701 119 D HA -0.192 4.475 4.640 0.045 0.000 0.235 119 D C 1.174 177.404 176.300 -0.116 0.000 1.155 119 D CA 2.030 55.845 54.000 -0.308 0.000 0.649 119 D CB -1.098 39.407 40.800 -0.491 0.000 1.050 119 D HN 1.251 nan 8.370 nan 0.000 0.425 120 G N -0.524 108.268 108.800 -0.013 0.000 2.176 120 G HA2 -0.354 3.633 3.960 0.045 0.000 0.253 120 G HA3 -0.354 3.633 3.960 0.045 0.000 0.253 120 G C 0.282 175.218 174.900 0.059 0.000 0.979 120 G CA 0.658 45.773 45.100 0.025 0.000 0.641 120 G HN 0.645 nan 8.290 nan 0.000 0.530 121 K N 0.796 121.249 120.400 0.088 0.000 2.259 121 K HA 0.466 4.813 4.320 0.045 0.000 0.252 121 K C -0.665 176.056 176.600 0.203 0.000 0.936 121 K CA -0.887 55.472 56.287 0.121 0.000 0.810 121 K CB 0.898 33.458 32.500 0.099 0.000 1.143 121 K HN -0.029 nan 8.250 nan 0.000 0.427 122 D N 2.833 123.349 120.400 0.195 0.000 2.571 122 D HA -0.105 4.563 4.640 0.045 0.000 0.231 122 D C 0.026 176.511 176.300 0.309 0.000 1.133 122 D CA 0.716 54.862 54.000 0.243 0.000 0.862 122 D CB 0.395 41.306 40.800 0.186 0.000 1.179 122 D HN 0.519 nan 8.370 nan 0.000 0.474 123 Y N 2.581 123.019 120.300 0.229 0.000 2.583 123 Y HA 0.383 4.960 4.550 0.044 0.000 0.270 123 Y C 0.184 176.170 175.900 0.143 0.000 1.113 123 Y CA 0.056 58.277 58.100 0.202 0.000 1.307 123 Y CB 0.637 39.240 38.460 0.239 0.000 1.369 123 Y HN 0.421 nan 8.280 nan 0.000 0.506 124 I N 0.829 121.560 120.570 0.269 0.000 2.802 124 I HA 0.670 4.868 4.170 0.045 0.000 0.298 124 I C -1.793 174.616 176.117 0.487 0.000 1.176 124 I CA -1.067 60.342 61.300 0.180 0.000 1.025 124 I CB 2.080 40.022 38.000 -0.097 0.000 1.243 124 I HN 0.192 nan 8.210 nan 0.000 0.424 125 A N 6.230 129.369 122.820 0.531 0.000 2.449 125 A HA 0.649 4.997 4.320 0.045 0.000 0.302 125 A C -1.678 176.283 177.584 0.627 0.000 1.048 125 A CA -0.527 51.858 52.037 0.579 0.000 0.708 125 A CB 1.653 20.878 19.000 0.375 0.000 1.274 125 A HN 0.618 nan 8.150 nan 0.000 0.410 126 L N 1.988 123.508 121.223 0.496 0.000 2.360 126 L HA 0.304 4.671 4.340 0.045 0.000 0.276 126 L C 0.511 177.382 176.870 0.001 0.000 1.121 126 L CA 0.424 55.211 54.840 -0.089 0.000 0.845 126 L CB 0.123 42.054 42.059 -0.213 0.000 1.143 126 L HN 0.701 nan 8.230 nan 0.000 0.452 127 K N 3.231 123.576 120.400 -0.090 0.000 2.180 127 K HA -0.009 4.338 4.320 0.045 0.000 0.251 127 K C 0.870 177.439 176.600 -0.052 0.000 1.014 127 K CA 0.039 56.310 56.287 -0.027 0.000 0.913 127 K CB 0.589 33.072 32.500 -0.029 0.000 1.008 127 K HN 0.721 nan 8.250 nan 0.000 0.490 128 E N 1.268 121.450 120.200 -0.031 0.000 2.209 128 E HA -0.241 4.136 4.350 0.045 0.000 0.196 128 E C 0.951 177.532 176.600 -0.032 0.000 0.993 128 E CA 1.928 58.297 56.400 -0.052 0.000 0.819 128 E CB 0.076 29.749 29.700 -0.045 0.000 0.745 128 E HN 0.586 nan 8.360 nan 0.000 0.477 129 D N 0.240 120.619 120.400 -0.035 0.000 2.371 129 D HA -0.174 4.494 4.640 0.045 0.000 0.221 129 D C 1.010 177.276 176.300 -0.058 0.000 0.986 129 D CA 0.484 54.466 54.000 -0.030 0.000 0.899 129 D CB -0.363 40.418 40.800 -0.030 0.000 0.902 129 D HN 0.418 nan 8.370 nan 0.000 0.530 130 L N -1.545 119.618 121.223 -0.100 0.000 4.040 130 L HA -0.295 4.073 4.340 0.045 0.000 0.410 130 L C 1.003 177.756 176.870 -0.196 0.000 1.187 130 L CA 0.526 55.276 54.840 -0.150 0.000 0.956 130 L CB -1.631 40.376 42.059 -0.087 0.000 2.022 130 L HN 0.207 nan 8.230 nan 0.000 0.897 131 R N -1.254 119.122 120.500 -0.207 0.000 2.576 131 R HA 0.198 4.565 4.340 0.045 0.000 0.237 131 R C 0.600 176.776 176.300 -0.206 0.000 0.917 131 R CA 0.769 56.773 56.100 -0.161 0.000 1.002 131 R CB 1.068 31.324 30.300 -0.074 0.000 1.428 131 R HN 0.443 nan 8.270 nan 0.000 0.603 132 S N -0.879 114.652 115.700 -0.281 0.000 2.632 132 S HA 0.596 5.093 4.470 0.045 0.000 0.289 132 S C -1.272 173.124 174.600 -0.340 0.000 1.115 132 S CA -0.898 57.179 58.200 -0.205 0.000 0.889 132 S CB 1.494 64.671 63.200 -0.038 0.000 1.116 132 S HN 0.176 nan 8.310 nan 0.000 0.486 133 W N 0.262 121.615 121.300 0.089 0.000 2.689 133 W HA 0.581 5.267 4.660 0.043 0.000 0.340 133 W C -0.495 176.059 176.519 0.058 0.000 1.060 133 W CA -0.589 56.818 57.345 0.103 0.000 1.218 133 W CB 2.085 31.609 29.460 0.107 0.000 1.410 133 W HN 0.557 nan 8.180 nan 0.000 0.528 134 T N 2.612 117.366 114.554 0.335 0.000 2.756 134 T HA 0.605 4.983 4.350 0.045 0.000 0.290 134 T C -0.280 174.498 174.700 0.131 0.000 0.985 134 T CA -0.432 61.781 62.100 0.189 0.000 0.955 134 T CB 0.658 69.621 68.868 0.158 0.000 0.930 134 T HN 0.473 nan 8.240 nan 0.000 0.451 135 A N 2.238 125.065 122.820 0.013 0.000 2.276 135 A HA 0.746 5.093 4.320 0.045 0.000 0.316 135 A C 1.256 178.773 177.584 -0.111 0.000 1.229 135 A CA -0.664 51.286 52.037 -0.144 0.000 0.851 135 A CB 0.589 19.436 19.000 -0.254 0.000 1.165 135 A HN 0.930 nan 8.150 nan 0.000 0.513 136 A N 2.260 125.005 122.820 -0.125 0.000 2.016 136 A HA 0.327 4.675 4.320 0.045 0.000 0.217 136 A C 0.692 178.260 177.584 -0.026 0.000 1.162 136 A CA 1.684 53.704 52.037 -0.028 0.000 0.662 136 A CB -0.273 18.751 19.000 0.040 0.000 0.812 136 A HN 0.927 nan 8.150 nan 0.000 0.450 137 D N -4.576 115.772 120.400 -0.086 0.000 2.759 137 D HA 0.299 4.967 4.640 0.045 0.000 0.321 137 D C 0.602 176.822 176.300 -0.134 0.000 1.267 137 D CA -0.704 53.271 54.000 -0.041 0.000 0.933 137 D CB -0.175 40.680 40.800 0.091 0.000 1.431 137 D HN -0.198 nan 8.370 nan 0.000 0.504 138 M N 0.157 119.694 119.600 -0.105 0.000 2.080 138 M HA -0.061 4.446 4.480 0.045 0.000 0.260 138 M C 2.086 178.204 176.300 -0.303 0.000 1.068 138 M CA 2.285 57.480 55.300 -0.175 0.000 1.109 138 M CB -1.611 30.913 32.600 -0.126 0.000 1.342 138 M HN 0.720 nan 8.290 nan 0.000 0.405 139 A N -0.005 122.619 122.820 -0.327 0.000 1.883 139 A HA -0.080 4.268 4.320 0.045 0.000 0.217 139 A C 2.391 179.676 177.584 -0.498 0.000 1.186 139 A CA 2.483 54.222 52.037 -0.496 0.000 0.624 139 A CB -1.061 17.571 19.000 -0.614 0.000 0.822 139 A HN 0.515 nan 8.150 nan 0.000 0.444 140 A N -1.033 121.457 122.820 -0.550 0.000 1.972 140 A HA -0.201 4.146 4.320 0.045 0.000 0.219 140 A C 2.066 179.225 177.584 -0.707 0.000 1.169 140 A CA 1.689 53.140 52.037 -0.976 0.000 0.635 140 A CB -0.532 17.768 19.000 -1.168 0.000 0.810 140 A HN 0.663 nan 8.150 nan 0.000 0.446 141 Q N -0.966 118.494 119.800 -0.566 0.000 2.226 141 Q HA -0.114 4.253 4.340 0.045 0.000 0.204 141 Q C 2.061 177.564 176.000 -0.828 0.000 0.975 141 Q CA 1.794 57.215 55.803 -0.636 0.000 0.866 141 Q CB -0.298 28.162 28.738 -0.464 0.000 0.915 141 Q HN 0.682 nan 8.270 nan 0.000 0.440 142 T N -0.064 114.105 114.554 -0.642 0.000 2.708 142 T HA -0.138 4.239 4.350 0.045 0.000 0.266 142 T C 1.865 176.254 174.700 -0.519 0.000 1.037 142 T CA 1.699 63.472 62.100 -0.544 0.000 1.146 142 T CB -0.366 68.078 68.868 -0.708 0.000 0.865 142 T HN 0.336 nan 8.240 nan 0.000 0.435 143 T N 1.696 115.884 114.554 -0.611 0.000 2.746 143 T HA -0.100 4.277 4.350 0.045 0.000 0.267 143 T C 1.959 176.070 174.700 -0.980 0.000 1.039 143 T CA 1.382 62.992 62.100 -0.817 0.000 1.142 143 T CB -0.192 68.147 68.868 -0.882 0.000 0.866 143 T HN 0.419 nan 8.240 nan 0.000 0.444 144 K N 0.168 120.078 120.400 -0.817 0.000 2.009 144 K HA -0.223 4.124 4.320 0.045 0.000 0.210 144 K C 2.261 178.657 176.600 -0.340 0.000 1.049 144 K CA 1.612 57.514 56.287 -0.643 0.000 0.929 144 K CB -0.179 32.037 32.500 -0.472 0.000 0.714 144 K HN 0.369 nan 8.250 nan 0.000 0.440 145 H N 0.613 119.525 119.070 -0.264 0.000 2.352 145 H HA -0.123 4.460 4.556 0.046 0.000 0.299 145 H C 2.043 177.288 175.328 -0.137 0.000 1.097 145 H CA 1.643 57.594 56.048 -0.161 0.000 1.311 145 H CB -0.221 29.447 29.762 -0.157 0.000 1.377 145 H HN 0.312 nan 8.280 nan 0.000 0.504 146 K N 0.042 120.401 120.400 -0.069 0.000 2.026 146 K HA -0.155 4.192 4.320 0.045 0.000 0.208 146 K C 1.883 178.550 176.600 0.113 0.000 1.048 146 K CA 1.297 57.568 56.287 -0.025 0.000 0.929 146 K CB -0.073 32.368 32.500 -0.098 0.000 0.713 146 K HN 0.166 nan 8.250 nan 0.000 0.439 147 W N 1.813 122.980 121.300 -0.221 0.000 2.436 147 W HA -0.010 4.676 4.660 0.043 0.000 0.284 147 W C 1.817 178.287 176.519 -0.080 0.000 1.225 147 W CA 0.503 57.714 57.345 -0.223 0.000 1.271 147 W CB -0.603 28.538 29.460 -0.532 0.000 1.114 147 W HN 0.282 nan 8.180 nan 0.000 0.559 148 E N 0.055 120.348 120.200 0.154 0.000 2.051 148 E HA -0.139 4.238 4.350 0.045 0.000 0.192 148 E C 2.350 178.870 176.600 -0.133 0.000 0.991 148 E CA 1.549 58.015 56.400 0.110 0.000 0.799 148 E CB -0.384 29.395 29.700 0.131 0.000 0.748 148 E HN 0.096 nan 8.360 nan 0.000 0.449 149 A N 0.996 123.759 122.820 -0.096 0.000 1.969 149 A HA -0.024 4.324 4.320 0.045 0.000 0.218 149 A C 2.179 179.651 177.584 -0.186 0.000 1.169 149 A CA 1.499 53.441 52.037 -0.158 0.000 0.635 149 A CB -0.257 18.714 19.000 -0.048 0.000 0.810 149 A HN 0.263 nan 8.150 nan 0.000 0.445 150 A N -1.904 120.877 122.820 -0.065 0.000 2.275 150 A HA 0.258 4.606 4.320 0.045 0.000 0.212 150 A C 0.543 178.196 177.584 0.115 0.000 1.201 150 A CA 0.312 52.377 52.037 0.046 0.000 0.843 150 A CB -0.545 18.495 19.000 0.065 0.000 0.873 150 A HN 0.620 nan 8.150 nan 0.000 0.492 151 H N -1.478 117.647 119.070 0.092 0.000 2.756 151 H HA -0.138 4.445 4.556 0.045 0.000 0.315 151 H C 1.109 176.472 175.328 0.057 0.000 1.210 151 H CA 0.536 56.635 56.048 0.084 0.000 1.150 151 H CB -2.032 27.755 29.762 0.041 0.000 1.463 151 H HN 0.297 nan 8.280 nan 0.000 0.427 152 V N 0.036 120.032 119.914 0.137 0.000 2.358 152 V HA -0.255 3.892 4.120 0.045 0.000 0.246 152 V C 2.670 178.821 176.094 0.095 0.000 1.047 152 V CA 2.066 64.377 62.300 0.018 0.000 1.035 152 V CB -0.597 31.085 31.823 -0.236 0.000 0.658 152 V HN 0.717 nan 8.190 nan 0.000 0.452 153 A N 0.062 123.036 122.820 0.256 0.000 1.908 153 A HA -0.282 4.065 4.320 0.045 0.000 0.218 153 A C 2.106 179.667 177.584 -0.039 0.000 1.181 153 A CA 2.157 54.204 52.037 0.016 0.000 0.627 153 A CB -0.534 18.387 19.000 -0.131 0.000 0.818 153 A HN 0.580 nan 8.150 nan 0.000 0.445 154 E N -0.082 120.134 120.200 0.027 0.000 2.085 154 E HA -0.229 4.148 4.350 0.045 0.000 0.194 154 E C 2.259 178.844 176.600 -0.025 0.000 0.994 154 E CA 1.791 58.192 56.400 0.002 0.000 0.801 154 E CB -0.252 29.471 29.700 0.038 0.000 0.743 154 E HN 0.782 nan 8.360 nan 0.000 0.453 155 Q N -0.053 119.732 119.800 -0.025 0.000 2.079 155 Q HA -0.073 4.294 4.340 0.045 0.000 0.200 155 Q C 2.313 178.276 176.000 -0.063 0.000 0.974 155 Q CA 0.906 56.680 55.803 -0.049 0.000 0.840 155 Q CB -0.094 28.602 28.738 -0.071 0.000 0.898 155 Q HN 0.293 nan 8.270 nan 0.000 0.430 156 L N 0.295 121.453 121.223 -0.108 0.000 2.017 156 L HA -0.204 4.164 4.340 0.045 0.000 0.208 156 L C 2.681 179.534 176.870 -0.029 0.000 1.073 156 L CA 1.249 56.017 54.840 -0.120 0.000 0.745 156 L CB -0.450 41.458 42.059 -0.252 0.000 0.894 156 L HN 0.206 nan 8.230 nan 0.000 0.432 157 R N 0.332 120.788 120.500 -0.073 0.000 2.096 157 R HA -0.237 4.130 4.340 0.045 0.000 0.240 157 R C 2.302 178.544 176.300 -0.097 0.000 1.139 157 R CA 1.758 57.801 56.100 -0.095 0.000 0.952 157 R CB -0.295 29.939 30.300 -0.110 0.000 0.854 157 R HN 0.373 nan 8.270 nan 0.000 0.436 158 A N -0.268 122.519 122.820 -0.055 0.000 1.933 158 A HA -0.218 4.129 4.320 0.045 0.000 0.218 158 A C 1.998 179.582 177.584 0.000 0.000 1.175 158 A CA 1.408 53.417 52.037 -0.047 0.000 0.628 158 A CB -0.790 18.196 19.000 -0.024 0.000 0.814 158 A HN 0.661 nan 8.150 nan 0.000 0.444 159 Y N 0.367 120.630 120.300 -0.062 0.000 2.184 159 Y HA -0.081 4.494 4.550 0.042 0.000 0.290 159 Y C 1.901 177.817 175.900 0.027 0.000 1.129 159 Y CA 1.820 59.920 58.100 0.000 0.000 1.144 159 Y CB -0.304 38.157 38.460 0.002 0.000 0.995 159 Y HN 0.185 nan 8.280 nan 0.000 0.513 160 L N 0.104 121.358 121.223 0.052 0.000 2.093 160 L HA -0.171 4.196 4.340 0.045 0.000 0.208 160 L C 2.115 178.881 176.870 -0.173 0.000 1.085 160 L CA 1.719 56.568 54.840 0.015 0.000 0.755 160 L CB -0.425 41.742 42.059 0.181 0.000 0.904 160 L HN 0.265 nan 8.230 nan 0.000 0.435 161 E N -0.777 119.163 120.200 -0.433 0.000 2.442 161 E HA 0.008 4.385 4.350 0.045 0.000 0.195 161 E C 1.572 177.968 176.600 -0.340 0.000 1.030 161 E CA 0.475 56.410 56.400 -0.775 0.000 0.869 161 E CB 0.314 29.522 29.700 -0.820 0.000 0.857 161 E HN 0.532 nan 8.360 nan 0.000 0.505 162 G N 0.298 108.967 108.800 -0.219 0.000 2.474 162 G HA2 -0.128 3.859 3.960 0.045 0.000 0.205 162 G HA3 -0.128 3.859 3.960 0.045 0.000 0.205 162 G C 1.352 176.163 174.900 -0.150 0.000 1.934 162 G CA 0.581 45.593 45.100 -0.146 0.000 0.713 162 G HN 0.199 nan 8.290 nan 0.000 0.773 163 T N -0.761 113.702 114.554 -0.151 0.000 2.788 163 T HA -0.207 4.170 4.350 0.045 0.000 0.268 163 T C 2.323 176.921 174.700 -0.170 0.000 1.044 163 T CA 2.360 64.371 62.100 -0.148 0.000 1.139 163 T CB -0.923 67.968 68.868 0.039 0.000 0.867 163 T HN 0.338 nan 8.240 nan 0.000 0.454 164 c N 1.511 119.846 118.600 -0.441 0.000 2.393 164 c HA -0.064 4.534 4.570 0.045 0.000 0.276 164 c C 2.902 177.005 174.090 0.021 0.000 1.215 164 c CA 1.465 57.622 56.329 -0.286 0.000 1.743 164 c CB -1.436 40.828 42.510 -0.410 0.000 2.044 164 c HN 0.661 nan 8.230 nan 0.000 0.464 165 V N -0.419 119.494 119.914 -0.001 0.000 2.515 165 V HA -0.119 4.028 4.120 0.045 0.000 0.250 165 V C 2.166 178.241 176.094 -0.031 0.000 1.058 165 V CA 2.335 64.660 62.300 0.042 0.000 1.064 165 V CB -1.146 30.749 31.823 0.120 0.000 0.675 165 V HN 0.636 nan 8.190 nan 0.000 0.461 166 E N -0.163 119.980 120.200 -0.096 0.000 2.077 166 E HA -0.206 4.171 4.350 0.045 0.000 0.193 166 E C 1.874 178.323 176.600 -0.252 0.000 0.989 166 E CA 1.953 58.240 56.400 -0.188 0.000 0.800 166 E CB -0.317 29.218 29.700 -0.274 0.000 0.746 166 E HN 0.786 nan 8.360 nan 0.000 0.452 167 W N 0.759 121.930 121.300 -0.216 0.000 2.358 167 W HA -0.184 4.506 4.660 0.050 0.000 0.303 167 W C 2.272 178.394 176.519 -0.662 0.000 1.208 167 W CA -0.003 57.066 57.345 -0.461 0.000 1.274 167 W CB -0.293 29.017 29.460 -0.250 0.000 1.138 167 W HN 0.140 nan 8.180 nan 0.000 0.515 168 L N 1.101 122.276 121.223 -0.081 0.000 2.017 168 L HA -0.159 4.208 4.340 0.045 0.000 0.208 168 L C 2.280 178.988 176.870 -0.270 0.000 1.073 168 L CA 1.894 56.667 54.840 -0.111 0.000 0.745 168 L CB -0.953 41.075 42.059 -0.051 0.000 0.894 168 L HN -0.060 nan 8.230 nan 0.000 0.432 169 R N -0.910 119.441 120.500 -0.249 0.000 2.092 169 R HA -0.153 4.215 4.340 0.045 0.000 0.231 169 R C 2.413 178.617 176.300 -0.160 0.000 1.119 169 R CA 1.390 57.336 56.100 -0.257 0.000 0.970 169 R CB -0.426 29.860 30.300 -0.023 0.000 0.864 169 R HN 0.404 nan 8.270 nan 0.000 0.440 170 R N 0.280 120.680 120.500 -0.167 0.000 2.083 170 R HA -0.189 4.178 4.340 0.045 0.000 0.237 170 R C 1.793 178.078 176.300 -0.025 0.000 1.137 170 R CA 1.677 57.716 56.100 -0.102 0.000 0.951 170 R CB -0.259 29.950 30.300 -0.151 0.000 0.851 170 R HN 0.177 nan 8.270 nan 0.000 0.434 171 Y N 0.989 121.238 120.300 -0.086 0.000 2.181 171 Y HA -0.150 4.430 4.550 0.049 0.000 0.288 171 Y C 2.223 177.801 175.900 -0.537 0.000 1.146 171 Y CA 0.797 58.732 58.100 -0.275 0.000 1.164 171 Y CB -0.732 37.527 38.460 -0.334 0.000 0.982 171 Y HN 0.065 nan 8.280 nan 0.000 0.515 172 L N 0.176 121.186 121.223 -0.356 0.000 2.042 172 L HA -0.228 4.139 4.340 0.045 0.000 0.210 172 L C 2.475 179.212 176.870 -0.223 0.000 1.076 172 L CA 2.041 56.593 54.840 -0.480 0.000 0.749 172 L CB -0.578 40.967 42.059 -0.857 0.000 0.893 172 L HN 0.356 nan 8.230 nan 0.000 0.432 173 E N -0.140 120.020 120.200 -0.067 0.000 2.076 173 E HA -0.194 4.183 4.350 0.045 0.000 0.190 173 E C 1.626 178.220 176.600 -0.010 0.000 0.979 173 E CA 1.420 57.848 56.400 0.046 0.000 0.807 173 E CB -0.467 29.302 29.700 0.115 0.000 0.761 173 E HN 0.576 nan 8.360 nan 0.000 0.454 174 N N 0.767 119.459 118.700 -0.013 0.000 2.188 174 N HA -0.058 4.709 4.740 0.045 0.000 0.184 174 N C 1.510 177.015 175.510 -0.008 0.000 1.018 174 N CA 0.933 54.009 53.050 0.044 0.000 0.858 174 N CB -0.047 38.532 38.487 0.154 0.000 0.989 174 N HN 0.272 nan 8.380 nan 0.000 0.426 175 G N 0.757 109.387 108.800 -0.283 0.000 3.609 175 G HA2 0.002 3.989 3.960 0.045 0.000 0.280 175 G HA3 0.002 3.989 3.960 0.045 0.000 0.280 175 G C 0.911 175.538 174.900 -0.454 0.000 1.155 175 G CA -0.379 44.367 45.100 -0.590 0.000 0.876 175 G HN 0.139 nan 8.290 nan 0.000 0.535 176 K N 0.494 120.767 120.400 -0.212 0.000 2.089 176 K HA -0.220 4.127 4.320 0.045 0.000 0.210 176 K C 2.487 179.041 176.600 -0.077 0.000 1.048 176 K CA 2.111 58.331 56.287 -0.111 0.000 0.926 176 K CB -0.082 32.407 32.500 -0.018 0.000 0.714 176 K HN 0.345 nan 8.250 nan 0.000 0.448 177 E N 0.132 120.302 120.200 -0.049 0.000 2.118 177 E HA -0.172 4.205 4.350 0.045 0.000 0.195 177 E C 1.887 178.469 176.600 -0.030 0.000 0.992 177 E CA 2.075 58.468 56.400 -0.011 0.000 0.804 177 E CB -1.145 nan 29.700 nan 0.000 0.741 177 E HN 0.577 nan 8.360 nan 0.000 0.458 178 T N -0.358 114.149 114.554 -0.078 0.000 2.976 178 T HA 0.229 4.606 4.350 0.045 0.000 0.257 178 T C 2.006 176.610 174.700 -0.159 0.000 1.051 178 T CA 0.931 62.984 62.100 -0.078 0.000 1.141 178 T CB 0.013 68.947 68.868 0.109 0.000 0.881 178 T HN 0.311 nan 8.240 nan 0.000 0.461 179 L N 0.186 121.277 121.223 -0.219 0.000 2.425 179 L HA 0.243 4.610 4.340 0.045 0.000 0.215 179 L C 2.025 178.922 176.870 0.046 0.000 1.065 179 L CA 0.601 55.355 54.840 -0.143 0.000 0.842 179 L CB -0.112 41.700 42.059 -0.412 0.000 1.033 179 L HN 0.114 nan 8.230 nan 0.000 0.474 180 Q N 1.013 120.827 119.800 0.022 0.000 2.247 180 Q HA 0.077 4.444 4.340 0.045 0.000 0.205 180 Q C 0.218 176.322 176.000 0.173 0.000 0.896 180 Q CA -0.166 55.723 55.803 0.144 0.000 0.950 180 Q CB 0.368 29.179 28.738 0.121 0.000 1.054 180 Q HN 0.424 nan 8.270 nan 0.000 0.482 181 R N 0.218 120.819 120.500 0.167 0.000 2.573 181 R HA 0.481 4.848 4.340 0.045 0.000 0.272 181 R C -0.407 176.066 176.300 0.289 0.000 1.009 181 R CA -0.362 55.843 56.100 0.174 0.000 1.059 181 R CB 0.926 31.288 30.300 0.103 0.000 1.112 181 R HN -0.164 nan 8.270 nan 0.000 0.517 182 T N -0.939 113.772 114.554 0.261 0.000 2.887 182 T HA 0.366 4.743 4.350 0.045 0.000 0.288 182 T C -1.017 173.873 174.700 0.317 0.000 1.021 182 T CA -1.079 61.228 62.100 0.346 0.000 1.000 182 T CB 1.692 70.719 68.868 0.266 0.000 1.034 182 T HN 0.547 nan 8.240 nan 0.000 0.467 183 D N 1.851 122.492 120.400 0.401 0.000 2.381 183 D HA 0.539 5.206 4.640 0.045 0.000 0.235 183 D C 0.062 176.528 176.300 0.278 0.000 1.068 183 D CA -0.299 53.874 54.000 0.288 0.000 0.832 183 D CB 1.490 42.442 40.800 0.254 0.000 1.101 183 D HN 0.913 nan 8.370 nan 0.000 0.515 184 A N 3.925 126.865 122.820 0.201 0.000 2.462 184 A HA 0.409 4.756 4.320 0.045 0.000 0.243 184 A C -2.064 175.563 177.584 0.072 0.000 1.076 184 A CA -0.918 51.197 52.037 0.131 0.000 0.773 184 A CB -0.161 18.915 19.000 0.127 0.000 1.010 184 A HN 0.320 nan 8.150 nan 0.000 0.493 185 P HA 0.120 nan 4.420 nan 0.000 0.268 185 P C -0.798 176.564 177.300 0.104 0.000 1.204 185 P CA 0.140 63.281 63.100 0.068 0.000 0.768 185 P CB 0.394 32.008 31.700 -0.144 0.000 0.842 186 K N 1.834 122.330 120.400 0.160 0.000 2.297 186 K HA 0.344 4.691 4.320 0.045 0.000 0.286 186 K C 0.650 177.369 176.600 0.199 0.000 1.053 186 K CA -0.185 56.189 56.287 0.144 0.000 0.940 186 K CB 0.393 32.968 32.500 0.125 0.000 1.019 186 K HN 0.492 nan 8.250 nan 0.000 0.475 187 T N 0.519 115.179 114.554 0.176 0.000 2.885 187 T HA 0.515 4.892 4.350 0.045 0.000 0.285 187 T C -0.606 174.270 174.700 0.293 0.000 1.019 187 T CA -0.914 61.310 62.100 0.206 0.000 1.010 187 T CB 1.338 70.265 68.868 0.098 0.000 1.022 187 T HN 0.804 nan 8.240 nan 0.000 0.466 188 H N 1.086 120.277 119.070 0.201 0.000 3.003 188 H HA 0.525 5.108 4.556 0.044 0.000 0.327 188 H C -2.042 173.485 175.328 0.332 0.000 1.353 188 H CA -1.165 55.006 56.048 0.205 0.000 1.142 188 H CB 1.562 31.406 29.762 0.136 0.000 1.864 188 H HN 0.763 nan 8.280 nan 0.000 0.529 189 M N 2.054 121.861 119.600 0.346 0.000 2.528 189 M HA 0.398 4.906 4.480 0.045 0.000 0.321 189 M C -0.667 175.954 176.300 0.535 0.000 1.153 189 M CA -0.541 55.002 55.300 0.406 0.000 0.951 189 M CB 2.080 35.025 32.600 0.576 0.000 1.705 189 M HN 0.893 nan 8.290 nan 0.000 0.451 190 T N -0.664 114.109 114.554 0.366 0.000 2.924 190 T HA 0.515 4.892 4.350 0.045 0.000 0.291 190 T C -1.113 173.543 174.700 -0.074 0.000 1.045 190 T CA -0.689 61.568 62.100 0.262 0.000 1.015 190 T CB 1.623 70.647 68.868 0.259 0.000 1.103 190 T HN 0.754 nan 8.240 nan 0.000 0.496 191 H N 0.049 118.912 119.070 -0.346 0.000 2.667 191 H HA 0.532 5.115 4.556 0.046 0.000 0.353 191 H C -1.295 173.843 175.328 -0.316 0.000 1.072 191 H CA -0.053 55.625 56.048 -0.618 0.000 1.214 191 H CB 1.194 30.180 29.762 -1.294 0.000 1.600 191 H HN 1.196 nan 8.280 nan 0.000 0.527 192 H N 1.470 120.280 119.070 -0.434 0.000 3.096 192 H HA 0.696 5.279 4.556 0.045 0.000 0.335 192 H C -0.683 174.463 175.328 -0.303 0.000 0.990 192 H CA -0.287 55.624 56.048 -0.228 0.000 1.393 192 H CB 0.991 nan 29.762 nan 0.000 1.742 192 H HN 0.926 nan 8.280 nan 0.000 0.501 193 A N 2.076 124.800 122.820 -0.159 0.000 2.524 193 A HA 0.434 4.782 4.320 0.045 0.000 0.250 193 A C 1.211 178.709 177.584 -0.145 0.000 1.078 193 A CA 0.596 52.546 52.037 -0.144 0.000 0.761 193 A CB -0.176 18.798 19.000 -0.043 0.000 1.012 193 A HN 1.171 nan 8.150 nan 0.000 0.500 194 V N 2.213 122.021 119.914 -0.176 0.000 3.307 194 V HA 0.099 4.247 4.120 0.045 0.000 0.253 194 V C 1.109 177.138 176.094 -0.109 0.000 1.149 194 V CA 1.463 63.675 62.300 -0.148 0.000 1.112 194 V CB -1.069 30.645 31.823 -0.182 0.000 0.777 194 V HN 1.102 nan 8.190 nan 0.000 0.464 195 S N -0.026 115.608 115.700 -0.110 0.000 2.800 195 S HA 0.243 4.740 4.470 0.045 0.000 0.293 195 S C 0.069 174.666 174.600 -0.005 0.000 1.209 195 S CA 0.079 58.255 58.200 -0.040 0.000 0.884 195 S CB 1.131 64.321 63.200 -0.018 0.000 1.244 195 S HN 0.216 nan 8.310 nan 0.000 0.540 196 D N 0.263 120.714 120.400 0.084 0.000 2.317 196 D HA -0.015 4.653 4.640 0.045 0.000 0.211 196 D C 1.175 177.554 176.300 0.132 0.000 0.966 196 D CA 1.214 55.268 54.000 0.091 0.000 0.876 196 D CB -0.427 40.423 40.800 0.084 0.000 0.927 196 D HN 0.761 nan 8.370 nan 0.000 0.519 197 H N -1.093 117.962 119.070 -0.025 0.000 2.662 197 H HA 0.469 5.053 4.556 0.046 0.000 0.268 197 H C -0.581 174.720 175.328 -0.045 0.000 1.152 197 H CA -0.455 55.579 56.048 -0.024 0.000 1.072 197 H CB -0.022 29.729 29.762 -0.017 0.000 1.660 197 H HN 0.065 nan 8.280 nan 0.000 0.584 198 E N 0.504 120.500 120.200 -0.339 0.000 2.356 198 E HA 0.739 5.116 4.350 0.045 0.000 0.275 198 E C -1.439 174.988 176.600 -0.290 0.000 0.904 198 E CA -1.073 55.114 56.400 -0.355 0.000 0.757 198 E CB 2.826 32.252 29.700 -0.457 0.000 1.232 198 E HN 0.386 nan 8.360 nan 0.000 0.442 199 A N 1.202 123.805 122.820 -0.361 0.000 2.515 199 A HA 0.636 4.983 4.320 0.045 0.000 0.298 199 A C -0.882 176.360 177.584 -0.571 0.000 1.059 199 A CA -0.705 51.027 52.037 -0.509 0.000 0.698 199 A CB 1.776 20.331 19.000 -0.741 0.000 1.289 199 A HN 0.417 nan 8.150 nan 0.000 0.404 200 T N 2.524 116.740 114.554 -0.563 0.000 2.771 200 T HA 0.507 4.884 4.350 0.045 0.000 0.291 200 T C -0.186 174.144 174.700 -0.617 0.000 0.954 200 T CA 0.028 61.815 62.100 -0.522 0.000 1.045 200 T CB 0.162 68.798 68.868 -0.386 0.000 0.917 200 T HN 0.419 nan 8.240 nan 0.000 0.484 201 L N 3.796 124.639 121.223 -0.634 0.000 2.275 201 L HA 0.550 4.917 4.340 0.045 0.000 0.288 201 L C 0.515 177.234 176.870 -0.251 0.000 1.046 201 L CA -0.669 53.881 54.840 -0.483 0.000 0.805 201 L CB 1.169 42.869 42.059 -0.600 0.000 1.193 201 L HN 0.443 nan 8.230 nan 0.000 0.426 202 R N 2.956 123.425 120.500 -0.052 0.000 2.393 202 R HA 0.407 4.774 4.340 0.045 0.000 0.315 202 R C -1.303 175.078 176.300 0.135 0.000 0.952 202 R CA -0.471 55.609 56.100 -0.034 0.000 0.842 202 R CB 1.597 31.655 30.300 -0.405 0.000 1.163 202 R HN 0.678 nan 8.270 nan 0.000 0.450 203 c N 6.355 125.096 118.600 0.236 0.000 2.285 203 c HA 0.523 5.120 4.570 0.045 0.000 0.335 203 c C -0.974 173.096 174.090 -0.034 0.000 1.267 203 c CA -0.558 55.811 56.329 0.067 0.000 1.762 203 c CB -0.526 41.861 42.510 -0.204 0.000 2.365 203 c HN 0.892 nan 8.230 nan 0.000 0.527 204 W N 4.291 125.552 121.300 -0.065 0.000 2.573 204 W HA 0.614 5.296 4.660 0.038 0.000 0.326 204 W C -0.092 176.464 176.519 0.063 0.000 1.049 204 W CA -0.409 56.935 57.345 -0.001 0.000 1.220 204 W CB 1.555 30.852 29.460 -0.273 0.000 1.373 204 W HN 0.890 nan 8.180 nan 0.000 0.507 205 A N 4.929 128.000 122.820 0.418 0.000 2.319 205 A HA 0.872 5.219 4.320 0.045 0.000 0.310 205 A C -1.330 176.628 177.584 0.622 0.000 1.152 205 A CA -0.543 51.703 52.037 0.349 0.000 0.783 205 A CB 0.548 19.567 19.000 0.031 0.000 1.184 205 A HN 0.689 nan 8.150 nan 0.000 0.474 206 L N 1.306 122.836 121.223 0.512 0.000 2.354 206 L HA 0.614 4.981 4.340 0.045 0.000 0.264 206 L C 0.958 178.002 176.870 0.290 0.000 1.008 206 L CA -0.806 54.269 54.840 0.390 0.000 0.819 206 L CB 2.002 44.220 42.059 0.265 0.000 1.339 206 L HN 0.904 nan 8.230 nan 0.000 0.420 207 S N 1.353 117.113 115.700 0.100 0.000 3.682 207 S HA -0.211 4.286 4.470 0.045 0.000 0.354 207 S C -0.296 174.377 174.600 0.123 0.000 1.034 207 S CA 0.732 58.959 58.200 0.047 0.000 1.084 207 S CB -1.256 61.983 63.200 0.065 0.000 0.903 207 S HN 0.493 nan 8.310 nan 0.000 0.470 208 F N -0.345 119.669 119.950 0.108 0.000 2.440 208 F HA 0.837 5.398 4.527 0.057 0.000 0.328 208 F C -0.525 175.479 175.800 0.339 0.000 1.070 208 F CA -1.410 56.627 58.000 0.061 0.000 1.011 208 F CB 0.644 39.456 39.000 -0.314 0.000 1.226 208 F HN 0.155 nan 8.300 nan 0.000 0.491 209 Y N 2.607 123.189 120.300 0.471 0.000 2.480 209 Y HA 0.466 5.034 4.550 0.030 0.000 0.329 209 Y C -2.909 173.316 175.900 0.541 0.000 1.127 209 Y CA -2.328 56.073 58.100 0.503 0.000 1.037 209 Y CB 2.335 40.993 38.460 0.329 0.000 1.320 209 Y HN 0.523 nan 8.280 nan 0.000 0.446 210 P HA 0.167 nan 4.420 nan 0.000 0.286 210 P C -0.077 177.170 177.300 -0.088 0.000 1.293 210 P CA 0.499 63.162 63.100 -0.728 0.000 0.770 210 P CB 0.893 32.249 31.700 -0.574 0.000 1.206 211 A N -0.828 121.709 122.820 -0.473 0.000 2.015 211 A HA -0.118 4.230 4.320 0.045 0.000 0.219 211 A C 1.151 178.709 177.584 -0.042 0.000 1.163 211 A CA 1.069 52.756 52.037 -0.584 0.000 0.646 211 A CB -1.147 17.077 19.000 -1.294 0.000 0.806 211 A HN 0.593 nan 8.150 nan 0.000 0.448 212 E N 0.052 120.186 120.200 -0.110 0.000 2.493 212 E HA 0.361 4.738 4.350 0.045 0.000 0.255 212 E C -0.561 176.027 176.600 -0.019 0.000 0.999 212 E CA 0.441 56.788 56.400 -0.088 0.000 0.934 212 E CB -0.111 29.499 29.700 -0.150 0.000 0.940 212 E HN 0.423 nan 8.360 nan 0.000 0.473 213 I N 3.075 123.617 120.570 -0.046 0.000 2.918 213 I HA 0.369 4.567 4.170 0.045 0.000 0.301 213 I C -1.322 174.733 176.117 -0.103 0.000 1.312 213 I CA -0.437 60.803 61.300 -0.101 0.000 1.007 213 I CB 2.346 40.124 38.000 -0.370 0.000 1.281 213 I HN 0.431 nan 8.210 nan 0.000 0.440 214 T N 6.668 121.161 114.554 -0.102 0.000 2.847 214 T HA 0.543 4.920 4.350 0.045 0.000 0.291 214 T C -1.045 173.602 174.700 -0.087 0.000 0.998 214 T CA -0.347 61.705 62.100 -0.080 0.000 0.967 214 T CB 1.135 69.967 68.868 -0.060 0.000 0.954 214 T HN 0.152 nan 8.240 nan 0.000 0.441 215 L N 4.410 125.582 121.223 -0.084 0.000 2.305 215 L HA 0.695 5.062 4.340 0.045 0.000 0.284 215 L C 0.527 177.360 176.870 -0.061 0.000 1.013 215 L CA -0.234 54.548 54.840 -0.097 0.000 0.819 215 L CB 1.331 43.333 42.059 -0.095 0.000 1.227 215 L HN 0.862 nan 8.230 nan 0.000 0.417 216 T N -1.164 113.348 114.554 -0.071 0.000 2.909 216 T HA 0.602 4.979 4.350 0.045 0.000 0.299 216 T C -0.989 173.713 174.700 0.002 0.000 1.073 216 T CA -0.765 61.343 62.100 0.013 0.000 0.999 216 T CB 1.042 69.926 68.868 0.026 0.000 1.098 216 T HN 0.309 nan 8.240 nan 0.000 0.477 217 W N 1.005 122.382 121.300 0.128 0.000 2.551 217 W HA 0.615 5.301 4.660 0.044 0.000 0.330 217 W C 0.188 176.811 176.519 0.174 0.000 1.063 217 W CA -0.545 56.911 57.345 0.185 0.000 1.222 217 W CB 1.850 31.413 29.460 0.171 0.000 1.349 217 W HN 0.653 nan 8.180 nan 0.000 0.536 218 Q N 2.192 122.299 119.800 0.512 0.000 2.377 218 Q HA 0.486 4.854 4.340 0.045 0.000 0.271 218 Q C -0.772 175.347 176.000 0.199 0.000 1.077 218 Q CA -1.263 54.707 55.803 0.278 0.000 0.820 218 Q CB 2.881 31.730 28.738 0.185 0.000 1.347 218 Q HN 0.344 nan 8.270 nan 0.000 0.444 219 R N 1.804 122.293 120.500 -0.018 0.000 2.343 219 R HA 0.159 4.526 4.340 0.045 0.000 0.320 219 R C -1.070 175.142 176.300 -0.147 0.000 0.956 219 R CA -0.219 55.699 56.100 -0.303 0.000 0.836 219 R CB 0.622 30.619 30.300 -0.504 0.000 1.151 219 R HN 0.641 nan 8.270 nan 0.000 0.450 220 D N 3.703 124.035 120.400 -0.114 0.000 2.686 220 D HA -0.185 4.483 4.640 0.045 0.000 0.235 220 D C 0.809 177.102 176.300 -0.011 0.000 1.160 220 D CA 1.885 55.859 54.000 -0.043 0.000 0.645 220 D CB -1.091 39.678 40.800 -0.051 0.000 1.039 220 D HN 1.060 nan 8.370 nan 0.000 0.423 221 G N -0.442 108.370 108.800 0.020 0.000 2.196 221 G HA2 -0.376 3.611 3.960 0.045 0.000 0.268 221 G HA3 -0.376 3.611 3.960 0.045 0.000 0.268 221 G C 0.063 174.953 174.900 -0.018 0.000 0.975 221 G CA 0.675 45.781 45.100 0.010 0.000 0.648 221 G HN 0.526 nan 8.290 nan 0.000 0.538 222 E N 1.484 121.678 120.200 -0.011 0.000 2.134 222 E HA 0.494 4.871 4.350 0.045 0.000 0.278 222 E C 0.469 177.079 176.600 0.015 0.000 0.959 222 E CA 0.204 56.598 56.400 -0.010 0.000 0.783 222 E CB 0.690 30.382 29.700 -0.014 0.000 1.095 222 E HN 0.504 nan 8.360 nan 0.000 0.399 223 D N 3.418 123.825 120.400 0.011 0.000 2.533 223 D HA -0.054 4.613 4.640 0.045 0.000 0.236 223 D C 0.228 176.571 176.300 0.072 0.000 1.137 223 D CA 0.020 54.047 54.000 0.044 0.000 0.867 223 D CB 0.375 nan 40.800 nan 0.000 1.170 223 D HN 0.280 nan 8.370 nan 0.000 0.474 224 Q N 2.037 121.915 119.800 0.131 0.000 2.526 224 Q HA 0.125 4.492 4.340 0.045 0.000 0.353 224 Q C 1.743 177.810 176.000 0.112 0.000 0.977 224 Q CA -0.039 55.841 55.803 0.129 0.000 1.027 224 Q CB -0.013 28.841 28.738 0.194 0.000 1.272 224 Q HN 0.762 nan 8.270 nan 0.000 0.420 225 T N 0.487 115.088 114.554 0.078 0.000 2.597 225 T HA -0.260 4.117 4.350 0.045 0.000 0.267 225 T C 1.595 176.323 174.700 0.046 0.000 1.053 225 T CA 1.624 63.759 62.100 0.059 0.000 1.165 225 T CB 0.075 68.963 68.868 0.033 0.000 0.863 225 T HN 0.411 nan 8.240 nan 0.000 0.427 226 Q N 0.413 120.233 119.800 0.034 0.000 2.437 226 Q HA -0.030 4.337 4.340 0.045 0.000 0.210 226 Q C 1.192 177.203 176.000 0.019 0.000 0.972 226 Q CA 0.791 56.607 55.803 0.021 0.000 0.903 226 Q CB 0.204 28.951 28.738 0.015 0.000 0.967 226 Q HN 0.520 nan 8.270 nan 0.000 0.486 227 D N -0.809 119.609 120.400 0.029 0.000 2.469 227 D HA 0.064 4.732 4.640 0.045 0.000 0.215 227 D C -0.417 175.883 176.300 -0.001 0.000 1.154 227 D CA 0.221 54.227 54.000 0.010 0.000 0.832 227 D CB 0.922 41.730 40.800 0.014 0.000 1.008 227 D HN 0.011 nan 8.370 nan 0.000 0.506 228 T N 1.107 115.685 114.554 0.039 0.000 2.767 228 T HA 0.165 4.542 4.350 0.045 0.000 0.288 228 T C 0.052 174.784 174.700 0.053 0.000 0.963 228 T CA -0.401 61.741 62.100 0.071 0.000 1.019 228 T CB 2.394 71.367 68.868 0.175 0.000 0.923 228 T HN -0.042 nan 8.240 nan 0.000 0.468 229 E N 2.896 123.134 120.200 0.064 0.000 2.194 229 E HA 0.374 4.751 4.350 0.045 0.000 0.284 229 E C -1.190 175.424 176.600 0.024 0.000 1.035 229 E CA -0.655 55.780 56.400 0.058 0.000 0.836 229 E CB 0.472 30.256 29.700 0.139 0.000 1.070 229 E HN 0.312 nan 8.360 nan 0.000 0.401 230 L N 6.402 127.561 121.223 -0.107 0.000 2.356 230 L HA 0.347 4.715 4.340 0.045 0.000 0.277 230 L C -0.871 175.764 176.870 -0.391 0.000 0.996 230 L CA -0.852 53.864 54.840 -0.206 0.000 0.822 230 L CB 1.633 43.634 42.059 -0.096 0.000 1.256 230 L HN 0.416 nan 8.230 nan 0.000 0.413 231 V N 1.482 120.977 119.914 -0.699 0.000 2.863 231 V HA 0.534 4.681 4.120 0.045 0.000 0.307 231 V C 0.237 176.110 176.094 -0.368 0.000 1.061 231 V CA -0.854 61.056 62.300 -0.651 0.000 1.024 231 V CB 1.357 32.562 31.823 -1.030 0.000 1.049 231 V HN 0.917 nan 8.190 nan 0.000 0.471 232 E N 1.668 121.723 120.200 -0.242 0.000 2.414 232 E HA 0.087 4.464 4.350 0.045 0.000 0.263 232 E C -0.063 176.479 176.600 -0.097 0.000 1.000 232 E CA -0.249 56.068 56.400 -0.139 0.000 0.914 232 E CB 0.503 30.145 29.700 -0.097 0.000 0.948 232 E HN 0.883 nan 8.360 nan 0.000 0.444 233 T N 5.493 120.027 114.554 -0.033 0.000 2.908 233 T HA 0.045 4.423 4.350 0.045 0.000 0.301 233 T C 0.034 174.796 174.700 0.104 0.000 1.019 233 T CA 0.259 62.403 62.100 0.074 0.000 1.152 233 T CB 0.068 68.988 68.868 0.087 0.000 0.966 233 T HN 0.472 nan 8.240 nan 0.000 0.540 234 R N 3.288 123.892 120.500 0.172 0.000 2.744 234 R HA 0.563 4.930 4.340 0.045 0.000 0.279 234 R C -3.295 173.110 176.300 0.175 0.000 0.977 234 R CA -2.459 53.734 56.100 0.155 0.000 0.906 234 R CB 1.572 31.925 30.300 0.087 0.000 1.197 234 R HN 0.274 nan 8.270 nan 0.000 0.463 235 P HA 0.090 nan 4.420 nan 0.000 0.279 235 P C -0.014 177.184 177.300 -0.171 0.000 1.239 235 P CA -0.166 62.816 63.100 -0.196 0.000 0.789 235 P CB 1.675 33.289 31.700 -0.143 0.000 0.933 236 A N 2.976 125.634 122.820 -0.269 0.000 2.067 236 A HA 0.273 4.620 4.320 0.045 0.000 0.217 236 A C 1.673 179.180 177.584 -0.128 0.000 1.156 236 A CA 1.432 53.378 52.037 -0.151 0.000 0.683 236 A CB -1.233 17.672 19.000 -0.158 0.000 0.808 236 A HN 0.704 nan 8.150 nan 0.000 0.455 237 G N -0.135 108.563 108.800 -0.170 0.000 2.195 237 G HA2 -0.246 3.741 3.960 0.045 0.000 0.224 237 G HA3 -0.246 3.741 3.960 0.045 0.000 0.224 237 G C 0.316 175.145 174.900 -0.119 0.000 0.990 237 G CA 0.787 45.814 45.100 -0.122 0.000 0.639 237 G HN 0.832 nan 8.290 nan 0.000 0.514 238 D N -0.218 120.098 120.400 -0.139 0.000 2.440 238 D HA 0.441 5.108 4.640 0.045 0.000 0.216 238 D C 1.635 177.857 176.300 -0.131 0.000 1.150 238 D CA 0.473 54.405 54.000 -0.114 0.000 0.832 238 D CB -0.269 40.477 40.800 -0.088 0.000 0.992 238 D HN 1.554 nan 8.370 nan 0.000 0.502 239 G N 0.092 108.780 108.800 -0.187 0.000 2.175 239 G HA2 -0.245 3.742 3.960 0.045 0.000 0.244 239 G HA3 -0.245 3.742 3.960 0.045 0.000 0.244 239 G C 0.464 175.239 174.900 -0.207 0.000 0.982 239 G CA 0.470 45.468 45.100 -0.170 0.000 0.641 239 G HN 0.828 nan 8.290 nan 0.000 0.527 240 T N -1.773 112.591 114.554 -0.317 0.000 2.938 240 T HA 0.835 5.212 4.350 0.045 0.000 0.285 240 T C -0.276 173.967 174.700 -0.762 0.000 1.028 240 T CA -0.892 61.029 62.100 -0.298 0.000 1.005 240 T CB 2.352 71.139 68.868 -0.134 0.000 1.157 240 T HN 0.414 nan 8.240 nan 0.000 0.550 241 F N -0.317 119.343 119.950 -0.484 0.000 2.611 241 F HA 0.653 5.129 4.527 -0.084 0.000 0.324 241 F C 0.314 175.506 175.800 -1.014 0.000 1.061 241 F CA -0.961 56.609 58.000 -0.717 0.000 0.954 241 F CB 2.417 40.948 39.000 -0.782 0.000 1.301 241 F HN 0.569 nan 8.300 nan 0.000 0.482 242 Q N 1.017 120.677 119.800 -0.233 0.000 2.421 242 Q HA 0.621 4.988 4.340 0.045 0.000 0.280 242 Q C -1.452 174.797 176.000 0.414 0.000 1.085 242 Q CA -1.281 54.639 55.803 0.195 0.000 0.807 242 Q CB 3.823 32.729 28.738 0.281 0.000 1.405 242 Q HN 0.526 nan 8.270 nan 0.000 0.419 243 K N 1.324 122.043 120.400 0.532 0.000 2.568 243 K HA 0.508 4.855 4.320 0.045 0.000 0.273 243 K C -1.948 174.746 176.600 0.156 0.000 0.951 243 K CA -0.618 55.807 56.287 0.229 0.000 0.854 243 K CB 1.935 34.571 32.500 0.226 0.000 1.424 243 K HN 0.742 nan 8.250 nan 0.000 0.427 244 W N 0.679 121.872 121.300 -0.179 0.000 3.031 244 W HA 0.827 5.519 4.660 0.055 0.000 0.337 244 W C -1.904 174.478 176.519 -0.229 0.000 1.187 244 W CA -1.116 55.984 57.345 -0.407 0.000 1.166 244 W CB 1.383 30.163 29.460 -1.134 0.000 1.437 244 W HN 0.680 nan 8.180 nan 0.000 0.551 245 A N 1.327 124.335 122.820 0.313 0.000 2.398 245 A HA 0.846 5.193 4.320 0.045 0.000 0.301 245 A C -1.402 176.560 177.584 0.630 0.000 1.041 245 A CA -0.495 51.771 52.037 0.382 0.000 0.711 245 A CB 1.269 20.418 19.000 0.247 0.000 1.240 245 A HN 1.276 nan 8.150 nan 0.000 0.420 246 A N 1.180 124.290 122.820 0.482 0.000 2.413 246 A HA 0.881 5.228 4.320 0.045 0.000 0.307 246 A C -0.415 177.051 177.584 -0.196 0.000 1.087 246 A CA -0.211 51.906 52.037 0.132 0.000 0.750 246 A CB 1.497 20.500 19.000 0.006 0.000 1.296 246 A HN 2.193 nan 8.150 nan 0.000 0.423 247 V N -0.644 118.887 119.914 -0.638 0.000 2.789 247 V HA 0.778 4.925 4.120 0.045 0.000 0.311 247 V C -0.535 175.194 176.094 -0.608 0.000 1.073 247 V CA -0.841 61.071 62.300 -0.648 0.000 0.921 247 V CB 1.256 32.520 31.823 -0.932 0.000 1.009 247 V HN 0.656 nan 8.190 nan 0.000 0.426 248 V N 4.761 124.417 119.914 -0.430 0.000 2.406 248 V HA 0.570 4.717 4.120 0.045 0.000 0.272 248 V C 0.269 176.096 176.094 -0.445 0.000 1.043 248 V CA 0.098 62.154 62.300 -0.407 0.000 0.915 248 V CB 1.406 33.064 31.823 -0.275 0.000 0.988 248 V HN 1.096 nan 8.190 nan 0.000 0.466 249 V N 4.426 124.029 119.914 -0.519 0.000 2.680 249 V HA 0.722 4.869 4.120 0.045 0.000 0.309 249 V C -2.801 173.130 176.094 -0.272 0.000 1.052 249 V CA -3.013 58.994 62.300 -0.487 0.000 0.908 249 V CB 1.945 33.254 31.823 -0.857 0.000 1.001 249 V HN 0.658 nan 8.190 nan 0.000 0.431 250 P HA 0.210 nan 4.420 nan 0.000 0.267 250 P C -0.051 177.229 177.300 -0.033 0.000 1.209 250 P CA 0.406 63.469 63.100 -0.062 0.000 0.763 250 P CB 0.438 32.156 31.700 0.029 0.000 0.816 251 S N 2.865 118.541 115.700 -0.041 0.000 2.563 251 S HA 0.285 4.782 4.470 0.045 0.000 0.294 251 S C 1.651 176.286 174.600 0.058 0.000 1.279 251 S CA 1.059 59.267 58.200 0.013 0.000 1.069 251 S CB -0.429 62.785 63.200 0.023 0.000 0.828 251 S HN 0.904 nan 8.310 nan 0.000 0.497 252 G N 2.685 111.535 108.800 0.082 0.000 2.234 252 G HA2 -0.238 3.749 3.960 0.045 0.000 0.235 252 G HA3 -0.238 3.749 3.960 0.045 0.000 0.235 252 G C 0.435 175.404 174.900 0.115 0.000 0.997 252 G CA 0.190 45.346 45.100 0.093 0.000 0.623 252 G HN 0.639 nan 8.290 nan 0.000 0.514 253 Q N -0.162 119.717 119.800 0.131 0.000 2.219 253 Q HA 0.289 4.656 4.340 0.045 0.000 0.209 253 Q C 1.769 177.943 176.000 0.290 0.000 0.854 253 Q CA 0.262 56.178 55.803 0.189 0.000 0.960 253 Q CB 0.308 29.177 28.738 0.218 0.000 1.116 253 Q HN 0.570 nan 8.270 nan 0.000 0.500 254 E N 1.621 121.964 120.200 0.238 0.000 2.114 254 E HA -0.295 4.082 4.350 0.045 0.000 0.199 254 E C 1.805 178.642 176.600 0.395 0.000 1.008 254 E CA 1.899 58.476 56.400 0.295 0.000 0.810 254 E CB -0.112 29.779 29.700 0.320 0.000 0.739 254 E HN 0.480 nan 8.360 nan 0.000 0.456 255 Q N 0.299 120.279 119.800 0.300 0.000 2.364 255 Q HA -0.098 4.269 4.340 0.045 0.000 0.209 255 Q C 1.658 177.780 176.000 0.203 0.000 0.977 255 Q CA 1.007 56.952 55.803 0.237 0.000 0.885 255 Q CB -0.073 28.761 28.738 0.160 0.000 0.941 255 Q HN 0.191 nan 8.270 nan 0.000 0.464 256 R N -0.619 120.000 120.500 0.199 0.000 2.240 256 R HA 0.067 4.435 4.340 0.045 0.000 0.203 256 R C -0.192 176.093 176.300 -0.026 0.000 1.011 256 R CA 0.336 56.452 56.100 0.027 0.000 1.007 256 R CB 0.191 30.409 30.300 -0.138 0.000 0.911 256 R HN 0.241 nan 8.270 nan 0.000 0.468 257 Y N 0.618 121.038 120.300 0.200 0.000 2.323 257 Y HA 0.189 4.766 4.550 0.045 0.000 0.331 257 Y C 0.527 176.681 175.900 0.423 0.000 1.092 257 Y CA -0.471 57.818 58.100 0.315 0.000 1.150 257 Y CB 1.773 40.369 38.460 0.227 0.000 1.200 257 Y HN -0.111 nan 8.280 nan 0.000 0.472 258 T N -0.515 114.374 114.554 0.559 0.000 2.893 258 T HA 0.471 4.848 4.350 0.045 0.000 0.293 258 T C -0.988 173.699 174.700 -0.022 0.000 1.027 258 T CA -0.875 61.364 62.100 0.233 0.000 0.988 258 T CB 1.044 69.972 68.868 0.099 0.000 1.043 258 T HN 0.771 nan 8.240 nan 0.000 0.461 259 c N 4.009 122.259 118.600 -0.584 0.000 2.358 259 c HA 0.653 5.250 4.570 0.045 0.000 0.342 259 c C -0.494 173.186 174.090 -0.684 0.000 1.234 259 c CA -0.315 55.455 56.329 -0.931 0.000 1.969 259 c CB -0.466 41.254 42.510 -1.317 0.000 2.346 259 c HN 1.011 nan 8.230 nan 0.000 0.525 260 H N 3.876 122.761 119.070 -0.309 0.000 2.529 260 H HA 0.538 5.121 4.556 0.044 0.000 0.348 260 H C -0.992 174.238 175.328 -0.164 0.000 1.079 260 H CA -0.320 55.627 56.048 -0.169 0.000 1.198 260 H CB 1.939 31.639 29.762 -0.104 0.000 1.521 260 H HN 0.516 nan 8.280 nan 0.000 0.514 261 V N 4.132 124.016 119.914 -0.050 0.000 2.444 261 V HA 0.215 4.363 4.120 0.045 0.000 0.294 261 V C -0.366 175.709 176.094 -0.032 0.000 1.022 261 V CA -0.761 61.495 62.300 -0.072 0.000 0.850 261 V CB 1.845 33.611 31.823 -0.096 0.000 0.992 261 V HN 0.714 nan 8.190 nan 0.000 0.426 262 Q N 3.396 123.173 119.800 -0.037 0.000 2.331 262 Q HA 0.707 5.075 4.340 0.045 0.000 0.267 262 Q C -1.128 174.871 176.000 -0.002 0.000 1.006 262 Q CA -0.630 55.162 55.803 -0.018 0.000 0.818 262 Q CB 2.565 31.285 28.738 -0.031 0.000 1.276 262 Q HN 0.864 nan 8.270 nan 0.000 0.450 263 H N -0.073 118.938 119.070 -0.098 0.000 3.038 263 H HA 0.072 4.652 4.556 0.040 0.000 0.362 263 H C 0.012 175.313 175.328 -0.046 0.000 1.167 263 H CA -0.400 55.584 56.048 -0.106 0.000 1.197 263 H CB 1.689 31.358 29.762 -0.155 0.000 1.840 263 H HN 0.742 nan 8.280 nan 0.000 0.540 264 E N 2.350 122.191 120.200 -0.598 0.000 2.219 264 E HA -0.123 4.254 4.350 0.045 0.000 0.198 264 E C 1.420 177.987 176.600 -0.055 0.000 0.998 264 E CA 1.463 57.688 56.400 -0.293 0.000 0.818 264 E CB -0.269 29.231 29.700 -0.334 0.000 0.741 264 E HN 0.809 nan 8.360 nan 0.000 0.477 265 G N 0.300 109.206 108.800 0.176 0.000 2.920 265 G HA2 0.052 4.039 3.960 0.045 0.000 0.208 265 G HA3 0.052 4.039 3.960 0.045 0.000 0.208 265 G C 0.470 175.490 174.900 0.199 0.000 1.159 265 G CA -0.251 45.024 45.100 0.291 0.000 0.784 265 G HN 0.067 nan 8.290 nan 0.000 0.535 266 L N 1.180 122.501 121.223 0.162 0.000 2.312 266 L HA 0.262 4.629 4.340 0.045 0.000 0.281 266 L C -0.724 176.182 176.870 0.060 0.000 1.070 266 L CA -1.805 53.093 54.840 0.098 0.000 0.805 266 L CB 1.923 44.031 42.059 0.081 0.000 1.174 266 L HN -0.044 nan 8.230 nan 0.000 0.434 267 P HA -0.073 nan 4.420 nan 0.000 0.218 267 P C -0.350 176.966 177.300 0.026 0.000 1.149 267 P CA 1.280 64.401 63.100 0.035 0.000 0.817 267 P CB 0.383 32.103 31.700 0.033 0.000 0.785 268 K N -1.151 119.265 120.400 0.026 0.000 2.546 268 K HA 0.430 4.778 4.320 0.045 0.000 0.264 268 K C -2.985 173.628 176.600 0.022 0.000 0.937 268 K CA -2.232 54.067 56.287 0.020 0.000 0.833 268 K CB 1.824 34.335 32.500 0.018 0.000 1.378 268 K HN -0.262 nan 8.250 nan 0.000 0.432 269 P HA 0.062 nan 4.420 nan 0.000 0.267 269 P C -0.846 176.465 177.300 0.019 0.000 1.200 269 P CA -0.036 63.078 63.100 0.023 0.000 0.772 269 P CB 0.455 32.175 31.700 0.033 0.000 0.855 270 L N 1.904 123.126 121.223 -0.001 0.000 2.325 270 L HA 0.448 4.815 4.340 0.045 0.000 0.279 270 L C 0.505 177.321 176.870 -0.091 0.000 1.054 270 L CA -0.218 54.603 54.840 -0.032 0.000 0.804 270 L CB 1.243 43.279 42.059 -0.038 0.000 1.200 270 L HN 0.270 nan 8.230 nan 0.000 0.436 271 T N 3.516 117.993 114.554 -0.128 0.000 2.792 271 T HA 0.641 5.018 4.350 0.045 0.000 0.280 271 T C -0.516 174.061 174.700 -0.204 0.000 0.990 271 T CA -0.425 61.500 62.100 -0.291 0.000 0.960 271 T CB 1.316 70.048 68.868 -0.226 0.000 0.939 271 T HN 0.137 nan 8.240 nan 0.000 0.439 272 L N 2.950 124.021 121.223 -0.253 0.000 2.346 272 L HA 0.705 5.072 4.340 0.045 0.000 0.274 272 L C 0.198 177.035 176.870 -0.056 0.000 1.007 272 L CA -0.595 54.175 54.840 -0.118 0.000 0.818 272 L CB 1.792 43.794 42.059 -0.096 0.000 1.284 272 L HN 0.413 nan 8.230 nan 0.000 0.424 273 R N 1.271 121.804 120.500 0.056 0.000 2.744 273 R HA 0.310 4.678 4.340 0.045 0.000 0.279 273 R C -1.489 174.955 176.300 0.241 0.000 0.977 273 R CA -0.690 55.513 56.100 0.172 0.000 0.906 273 R CB 1.804 32.172 30.300 0.112 0.000 1.197 273 R HN 0.701 nan 8.270 nan 0.000 0.463 274 W N 3.977 125.391 121.300 0.189 0.000 2.218 274 W HA 0.112 4.798 4.660 0.044 0.000 0.326 274 W C -0.547 176.034 176.519 0.104 0.000 1.276 274 W CA 0.604 58.047 57.345 0.163 0.000 1.210 274 W CB 0.641 30.226 29.460 0.208 0.000 1.143 274 W HN 0.888 nan 8.180 nan 0.000 0.563 275 E N 2.352 122.012 120.200 -0.899 0.000 3.328 275 E HA 0.208 4.585 4.350 0.045 0.000 0.397 275 E C -2.261 174.065 176.600 -0.457 0.000 0.815 275 E CA 0.121 56.156 56.400 -0.608 0.000 1.352 275 E CB -2.194 27.412 29.700 -0.157 0.000 1.489 275 E HN 0.642 nan 8.360 nan 0.000 0.384 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 nan 63.100 nan 0.000 0.800 276 P CB 0.000 nan 31.700 nan 0.000 0.726