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 3o3e_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.754 174.900 -0.243 0.000 0.946 1 G CA 0.000 45.035 45.100 -0.109 0.000 0.502 2 S N 0.065 115.584 115.700 -0.302 0.000 2.603 2 S HA 0.662 5.133 4.470 0.001 0.000 0.268 2 S C -0.677 173.558 174.600 -0.609 0.000 1.317 2 S CA -0.385 57.627 58.200 -0.314 0.000 1.012 2 S CB 0.196 63.284 63.200 -0.187 0.000 0.926 2 S HN 0.479 nan 8.310 nan 0.000 0.539 3 H N 0.107 119.089 119.070 -0.147 0.000 2.985 3 H HA 0.530 5.087 4.556 0.001 0.000 0.360 3 H C -0.792 174.497 175.328 -0.065 0.000 1.221 3 H CA -0.686 55.284 56.048 -0.131 0.000 1.121 3 H CB 1.770 31.391 29.762 -0.236 0.000 1.854 3 H HN 0.664 nan 8.280 nan 0.000 0.551 4 S N 0.943 116.721 115.700 0.131 0.000 2.569 4 S HA 0.625 5.096 4.470 0.001 0.000 0.280 4 S C -0.607 174.089 174.600 0.161 0.000 1.111 4 S CA -0.955 57.317 58.200 0.120 0.000 0.887 4 S CB 2.720 65.970 63.200 0.083 0.000 1.095 4 S HN 0.590 nan 8.310 nan 0.000 0.476 5 M N 2.500 122.206 119.600 0.178 0.000 2.253 5 M HA 0.584 5.064 4.480 0.001 0.000 0.314 5 M C -1.463 174.932 176.300 0.157 0.000 1.019 5 M CA -0.406 55.022 55.300 0.214 0.000 0.932 5 M CB 1.399 34.149 32.600 0.250 0.000 1.606 5 M HN 0.765 nan 8.290 nan 0.000 0.430 6 R N 3.813 124.353 120.500 0.065 0.000 2.686 6 R HA 0.458 4.799 4.340 0.001 0.000 0.283 6 R C -2.022 174.018 176.300 -0.434 0.000 0.978 6 R CA -0.598 55.392 56.100 -0.183 0.000 0.897 6 R CB 1.974 32.035 30.300 -0.398 0.000 1.192 6 R HN 0.712 nan 8.270 nan 0.000 0.457 7 Y N 1.166 121.182 120.300 -0.474 0.000 2.409 7 Y HA 0.512 5.062 4.550 0.001 0.000 0.339 7 Y C -0.271 174.983 175.900 -1.077 0.000 1.033 7 Y CA -0.574 57.110 58.100 -0.693 0.000 1.094 7 Y CB 1.703 39.719 38.460 -0.741 0.000 1.210 7 Y HN 0.380 nan 8.280 nan 0.000 0.456 8 F N 2.838 122.425 119.950 -0.604 0.000 2.540 8 F HA 0.594 5.122 4.527 0.001 0.000 0.317 8 F C -1.248 174.110 175.800 -0.736 0.000 1.104 8 F CA -1.051 56.672 58.000 -0.462 0.000 0.913 8 F CB 1.366 40.239 39.000 -0.212 0.000 1.170 8 F HN 0.203 nan 8.300 nan 0.000 0.450 9 F N 0.516 120.542 119.950 0.126 0.000 2.547 9 F HA 0.638 5.165 4.527 0.001 0.000 0.316 9 F C -0.274 175.530 175.800 0.007 0.000 1.121 9 F CA -0.890 57.135 58.000 0.041 0.000 0.911 9 F CB 2.412 41.578 39.000 0.277 0.000 1.179 9 F HN 0.207 nan 8.300 nan 0.000 0.443 10 T N 1.587 116.169 114.554 0.047 0.000 2.841 10 T HA 0.565 4.916 4.350 0.001 0.000 0.285 10 T C -0.799 173.932 174.700 0.052 0.000 0.991 10 T CA -0.826 61.285 62.100 0.019 0.000 0.966 10 T CB 1.537 70.393 68.868 -0.020 0.000 0.962 10 T HN 0.469 nan 8.240 nan 0.000 0.438 11 S N 2.064 117.808 115.700 0.074 0.000 2.532 11 S HA 0.669 5.140 4.470 0.001 0.000 0.299 11 S C -0.552 174.113 174.600 0.108 0.000 1.105 11 S CA -0.716 57.589 58.200 0.175 0.000 1.018 11 S CB 1.470 64.828 63.200 0.263 0.000 1.021 11 S HN 0.520 nan 8.310 nan 0.000 0.483 12 V N 3.233 123.216 119.914 0.115 0.000 2.444 12 V HA 0.470 4.591 4.120 0.001 0.000 0.294 12 V C 0.306 176.455 176.094 0.091 0.000 1.022 12 V CA -0.913 61.435 62.300 0.079 0.000 0.850 12 V CB 1.625 33.472 31.823 0.040 0.000 0.992 12 V HN 0.981 nan 8.190 nan 0.000 0.426 13 S N 5.008 120.768 115.700 0.101 0.000 2.576 13 S HA 0.562 5.032 4.470 0.001 0.000 0.276 13 S C 0.095 174.732 174.600 0.061 0.000 1.339 13 S CA -0.666 57.592 58.200 0.097 0.000 1.039 13 S CB 0.510 63.789 63.200 0.131 0.000 0.902 13 S HN 0.904 nan 8.310 nan 0.000 0.516 14 R N -0.054 120.479 120.500 0.055 0.000 2.818 14 R HA 0.348 4.689 4.340 0.001 0.000 0.258 14 R C -3.425 172.895 176.300 0.034 0.000 1.797 14 R CA -1.675 54.445 56.100 0.034 0.000 1.532 14 R CB -0.025 30.291 30.300 0.028 0.000 1.413 14 R HN 0.340 nan 8.270 nan 0.000 0.622 15 P HA -0.003 nan 4.420 nan 0.000 0.258 15 P C 0.961 178.276 177.300 0.025 0.000 1.187 15 P CA 1.580 64.701 63.100 0.036 0.000 0.767 15 P CB 0.740 32.464 31.700 0.040 0.000 0.770 16 G N 3.650 112.464 108.800 0.024 0.000 2.176 16 G HA2 -0.319 3.641 3.960 0.001 0.000 0.253 16 G HA3 -0.319 3.641 3.960 0.001 0.000 0.253 16 G C 0.758 175.667 174.900 0.016 0.000 0.979 16 G CA -0.143 44.967 45.100 0.018 0.000 0.641 16 G HN 0.552 nan 8.290 nan 0.000 0.530 17 R N -0.025 120.486 120.500 0.018 0.000 2.629 17 R HA 0.526 4.867 4.340 0.001 0.000 0.386 17 R C 0.931 177.244 176.300 0.022 0.000 1.071 17 R CA 0.530 56.640 56.100 0.016 0.000 1.104 17 R CB 0.919 31.226 30.300 0.012 0.000 1.370 17 R HN 1.422 nan 8.270 nan 0.000 0.574 18 G N 0.369 109.184 108.800 0.026 0.000 2.371 18 G HA2 -0.144 3.817 3.960 0.001 0.000 0.663 18 G HA3 -0.144 3.817 3.960 0.001 0.000 0.663 18 G C -1.081 173.843 174.900 0.041 0.000 1.311 18 G CA -1.043 44.075 45.100 0.031 0.000 0.985 18 G HN -0.010 nan 8.290 nan 0.000 0.566 19 E N 0.498 120.726 120.200 0.047 0.000 2.425 19 E HA 0.280 4.631 4.350 0.001 0.000 0.258 19 E C -1.886 174.761 176.600 0.078 0.000 1.151 19 E CA -0.738 55.697 56.400 0.059 0.000 0.958 19 E CB 0.198 29.933 29.700 0.058 0.000 0.968 19 E HN 0.218 nan 8.360 nan 0.000 0.451 20 P HA 0.029 nan 4.420 nan 0.000 0.267 20 P C -0.310 177.086 177.300 0.160 0.000 1.200 20 P CA 0.094 63.269 63.100 0.124 0.000 0.772 20 P CB 0.413 32.202 31.700 0.148 0.000 0.855 21 R N 2.991 123.579 120.500 0.147 0.000 2.298 21 R HA 0.423 4.764 4.340 0.001 0.000 0.310 21 R C -1.460 174.990 176.300 0.250 0.000 1.068 21 R CA -0.042 56.152 56.100 0.156 0.000 0.957 21 R CB -0.599 29.751 30.300 0.084 0.000 1.003 21 R HN 0.396 nan 8.270 nan 0.000 0.454 22 F N 5.941 125.975 119.950 0.139 0.000 2.518 22 F HA 0.590 5.117 4.527 0.001 0.000 0.323 22 F C -1.366 174.568 175.800 0.224 0.000 1.129 22 F CA -0.996 57.132 58.000 0.213 0.000 0.920 22 F CB 1.086 40.255 39.000 0.282 0.000 1.160 22 F HN 0.452 nan 8.300 nan 0.000 0.440 23 I N 5.761 126.066 120.570 -0.441 0.000 2.499 23 I HA 0.666 4.837 4.170 0.001 0.000 0.288 23 I C -0.828 174.976 176.117 -0.522 0.000 1.048 23 I CA -0.781 60.311 61.300 -0.347 0.000 1.062 23 I CB 1.940 39.848 38.000 -0.154 0.000 1.238 23 I HN 0.783 nan 8.210 nan 0.000 0.426 24 A N 6.327 128.936 122.820 -0.351 0.000 2.355 24 A HA 0.924 5.245 4.320 0.001 0.000 0.317 24 A C -0.771 176.723 177.584 -0.151 0.000 1.094 24 A CA -0.577 51.295 52.037 -0.275 0.000 0.764 24 A CB 1.614 20.574 19.000 -0.068 0.000 1.230 24 A HN 0.606 nan 8.150 nan 0.000 0.448 25 V N -0.576 119.235 119.914 -0.171 0.000 2.925 25 V HA 0.984 5.104 4.120 0.001 0.000 0.311 25 V C 0.063 176.100 176.094 -0.095 0.000 1.104 25 V CA -0.162 62.069 62.300 -0.116 0.000 0.954 25 V CB 1.493 33.291 31.823 -0.042 0.000 1.022 25 V HN 1.471 nan 8.190 nan 0.000 0.427 26 G N 1.430 110.004 108.800 -0.377 0.000 2.452 26 G HA2 0.722 4.683 3.960 0.001 0.000 0.324 26 G HA3 0.722 4.683 3.960 0.001 0.000 0.324 26 G C -1.993 172.569 174.900 -0.564 0.000 1.214 26 G CA -0.665 44.034 45.100 -0.669 0.000 0.947 26 G HN 0.688 nan 8.290 nan 0.000 0.478 27 Y N 0.050 120.371 120.300 0.034 0.000 2.512 27 Y HA 0.530 5.081 4.550 0.001 0.000 0.348 27 Y C -0.181 176.023 175.900 0.508 0.000 0.990 27 Y CA -0.766 57.553 58.100 0.365 0.000 1.033 27 Y CB 2.941 41.594 38.460 0.322 0.000 1.259 27 Y HN 0.379 nan 8.280 nan 0.000 0.461 28 V N 4.134 124.442 119.914 0.658 0.000 2.378 28 V HA 0.288 4.408 4.120 0.001 0.000 0.288 28 V C -0.245 176.096 176.094 0.411 0.000 1.016 28 V CA -0.762 61.789 62.300 0.418 0.000 0.840 28 V CB 0.865 32.837 31.823 0.247 0.000 0.994 28 V HN 0.991 nan 8.190 nan 0.000 0.431 29 D N 3.362 123.950 120.400 0.314 0.000 3.771 29 D HA -0.239 4.402 4.640 0.001 0.000 0.145 29 D C 0.455 176.935 176.300 0.301 0.000 0.892 29 D CA 1.798 55.948 54.000 0.249 0.000 1.080 29 D CB -0.296 40.662 40.800 0.264 0.000 0.498 29 D HN 0.702 nan 8.370 nan 0.000 0.499 30 D N 0.858 121.468 120.400 0.351 0.000 2.427 30 D HA 0.151 4.791 4.640 0.001 0.000 0.224 30 D C -0.260 176.496 176.300 0.759 0.000 1.157 30 D CA 0.432 54.695 54.000 0.438 0.000 0.828 30 D CB 0.263 41.176 40.800 0.188 0.000 0.974 30 D HN 0.045 nan 8.370 nan 0.000 0.498 31 T N 0.881 115.869 114.554 0.724 0.000 2.815 31 T HA 0.170 4.520 4.350 0.001 0.000 0.289 31 T C 0.022 174.939 174.700 0.362 0.000 1.000 31 T CA -0.539 61.891 62.100 0.550 0.000 0.958 31 T CB 2.548 71.720 68.868 0.507 0.000 0.944 31 T HN -0.051 nan 8.240 nan 0.000 0.442 32 Q N 2.021 121.782 119.800 -0.064 0.000 2.392 32 Q HA 0.306 4.646 4.340 0.001 0.000 0.262 32 Q C -0.041 175.839 176.000 -0.201 0.000 1.003 32 Q CA 0.085 55.526 55.803 -0.603 0.000 0.888 32 Q CB 0.374 28.700 28.738 -0.688 0.000 1.260 32 Q HN 0.835 nan 8.270 nan 0.000 0.435 33 F N 1.160 120.883 119.950 -0.378 0.000 2.856 33 F HA 0.303 4.831 4.527 0.001 0.000 0.338 33 F C -0.484 175.162 175.800 -0.257 0.000 1.005 33 F CA -0.414 57.320 58.000 -0.445 0.000 1.155 33 F CB 0.387 39.007 39.000 -0.633 0.000 1.010 33 F HN 0.200 nan 8.300 nan 0.000 0.587 34 V N 0.719 120.192 119.914 -0.734 0.000 3.114 34 V HA 0.889 5.010 4.120 0.001 0.000 0.308 34 V C -0.970 174.970 176.094 -0.257 0.000 1.168 34 V CA -1.177 60.926 62.300 -0.329 0.000 1.015 34 V CB 1.938 33.654 31.823 -0.179 0.000 1.050 34 V HN 0.589 nan 8.190 nan 0.000 0.433 35 R N 1.576 122.031 120.500 -0.075 0.000 2.707 35 R HA 0.849 5.190 4.340 0.001 0.000 0.272 35 R C -2.031 174.343 176.300 0.123 0.000 1.011 35 R CA -0.620 55.461 56.100 -0.033 0.000 0.893 35 R CB 2.018 32.268 30.300 -0.083 0.000 1.233 35 R HN 0.892 nan 8.270 nan 0.000 0.464 36 F N 1.385 121.317 119.950 -0.030 0.000 2.569 36 F HA 0.474 5.001 4.527 0.001 0.000 0.312 36 F C -1.643 174.168 175.800 0.017 0.000 1.109 36 F CA -0.658 57.365 58.000 0.040 0.000 0.919 36 F CB 2.390 41.479 39.000 0.149 0.000 1.211 36 F HN 0.763 nan 8.300 nan 0.000 0.446 37 D N 2.562 122.626 120.400 -0.560 0.000 2.593 37 D HA 0.205 4.845 4.640 0.001 0.000 0.251 37 D C 0.546 176.502 176.300 -0.574 0.000 1.140 37 D CA -0.119 53.661 54.000 -0.366 0.000 0.855 37 D CB 2.078 42.743 40.800 -0.224 0.000 1.267 37 D HN 0.498 nan 8.370 nan 0.000 0.532 38 S N 2.543 118.162 115.700 -0.136 0.000 2.440 38 S HA -0.169 4.301 4.470 0.001 0.000 0.238 38 S C 1.015 175.599 174.600 -0.028 0.000 1.010 38 S CA 0.874 59.098 58.200 0.041 0.000 0.972 38 S CB 0.031 63.438 63.200 0.345 0.000 0.774 38 S HN 0.429 nan 8.310 nan 0.000 0.501 39 D N 1.834 122.200 120.400 -0.056 0.000 2.333 39 D HA 0.412 5.053 4.640 0.001 0.000 0.208 39 D C 0.923 177.175 176.300 -0.080 0.000 0.984 39 D CA 0.622 54.596 54.000 -0.043 0.000 0.873 39 D CB -0.000 40.784 40.800 -0.026 0.000 0.935 39 D HN 0.600 nan 8.370 nan 0.000 0.521 40 A N 0.243 122.975 122.820 -0.146 0.000 2.366 40 A HA 0.520 4.841 4.320 0.001 0.000 0.249 40 A C 1.433 178.948 177.584 -0.115 0.000 1.084 40 A CA 0.362 52.314 52.037 -0.142 0.000 0.794 40 A CB 0.617 19.504 19.000 -0.188 0.000 1.034 40 A HN 0.123 nan 8.150 nan 0.000 0.491 41 A N 0.424 123.193 122.820 -0.084 0.000 2.016 41 A HA 0.045 4.366 4.320 0.001 0.000 0.217 41 A C 2.328 179.883 177.584 -0.049 0.000 1.162 41 A CA 1.833 53.837 52.037 -0.055 0.000 0.662 41 A CB -0.915 18.059 19.000 -0.043 0.000 0.812 41 A HN 1.599 nan 8.150 nan 0.000 0.450 42 S N -1.286 114.373 115.700 -0.069 0.000 2.402 42 S HA -0.177 4.294 4.470 0.001 0.000 0.229 42 S C 0.925 175.524 174.600 -0.001 0.000 1.021 42 S CA 1.136 59.311 58.200 -0.043 0.000 0.974 42 S CB -0.350 62.814 63.200 -0.061 0.000 0.800 42 S HN 0.522 nan 8.310 nan 0.000 0.484 43 Q N 0.544 120.330 119.800 -0.024 0.000 2.435 43 Q HA -0.143 4.198 4.340 0.001 0.000 0.286 43 Q C -0.726 175.459 176.000 0.309 0.000 1.229 43 Q CA 0.992 56.861 55.803 0.111 0.000 0.884 43 Q CB -1.277 27.545 28.738 0.140 0.000 1.245 43 Q HN 0.668 nan 8.270 nan 0.000 0.488 44 R N -0.327 120.315 120.500 0.237 0.000 2.807 44 R HA 0.532 4.873 4.340 0.001 0.000 0.276 44 R C 0.226 176.778 176.300 0.422 0.000 0.979 44 R CA -1.348 54.932 56.100 0.299 0.000 0.928 44 R CB 0.830 31.208 30.300 0.131 0.000 1.191 44 R HN 0.144 nan 8.270 nan 0.000 0.471 45 M N 1.649 121.513 119.600 0.440 0.000 2.239 45 M HA 0.080 4.561 4.480 0.001 0.000 0.348 45 M C -0.465 176.015 176.300 0.300 0.000 1.239 45 M CA 1.141 56.692 55.300 0.418 0.000 1.114 45 M CB 0.330 33.148 32.600 0.363 0.000 1.641 45 M HN 0.380 nan 8.290 nan 0.000 0.453 46 E N 6.314 126.615 120.200 0.168 0.000 2.238 46 E HA 0.512 4.863 4.350 0.001 0.000 0.267 46 E C -2.539 174.024 176.600 -0.062 0.000 0.887 46 E CA -2.117 54.228 56.400 -0.091 0.000 0.769 46 E CB 1.441 31.077 29.700 -0.107 0.000 1.187 46 E HN 0.482 nan 8.360 nan 0.000 0.416 47 P HA 0.149 nan 4.420 nan 0.000 0.275 47 P C -0.264 176.960 177.300 -0.127 0.000 1.228 47 P CA -0.312 62.744 63.100 -0.073 0.000 0.786 47 P CB 0.979 32.569 31.700 -0.183 0.000 0.927 48 R N 0.570 120.983 120.500 -0.146 0.000 2.549 48 R HA 0.496 4.837 4.340 0.001 0.000 0.399 48 R C -0.174 175.979 176.300 -0.244 0.000 0.964 48 R CA -0.284 55.704 56.100 -0.188 0.000 1.173 48 R CB 0.747 30.927 30.300 -0.200 0.000 1.535 48 R HN 0.564 nan 8.270 nan 0.000 0.551 49 A N 1.206 123.814 122.820 -0.355 0.000 2.455 49 A HA 0.603 4.924 4.320 0.001 0.000 0.300 49 A C -2.103 175.179 177.584 -0.503 0.000 1.040 49 A CA -1.252 50.456 52.037 -0.547 0.000 0.697 49 A CB 1.877 20.178 19.000 -1.166 0.000 1.265 49 A HN -0.193 nan 8.150 nan 0.000 0.407 50 P HA -0.181 nan 4.420 nan 0.000 0.216 50 P C 1.256 178.519 177.300 -0.062 0.000 1.154 50 P CA 1.786 64.813 63.100 -0.122 0.000 0.865 50 P CB -0.185 31.518 31.700 0.005 0.000 0.789 51 W N -1.225 120.089 121.300 0.023 0.000 2.937 51 W HA 0.182 4.843 4.660 0.001 0.000 0.245 51 W C 1.226 177.758 176.519 0.022 0.000 1.306 51 W CA -0.283 57.074 57.345 0.019 0.000 1.470 51 W CB -1.174 28.285 29.460 -0.002 0.000 1.132 51 W HN -0.113 nan 8.180 nan 0.000 0.675 52 I N 1.594 122.047 120.570 -0.195 0.000 3.427 52 I HA -0.014 4.157 4.170 0.001 0.000 0.288 52 I C 2.155 178.389 176.117 0.195 0.000 1.249 52 I CA 0.924 62.185 61.300 -0.066 0.000 1.421 52 I CB -0.195 37.666 38.000 -0.232 0.000 1.086 52 I HN -0.149 nan 8.210 nan 0.000 0.448 53 E N 0.363 120.652 120.200 0.148 0.000 2.204 53 E HA -0.280 4.070 4.350 0.001 0.000 0.195 53 E C 1.838 178.586 176.600 0.247 0.000 0.990 53 E CA 1.268 57.785 56.400 0.194 0.000 0.821 53 E CB -0.146 29.581 29.700 0.045 0.000 0.750 53 E HN 0.707 nan 8.360 nan 0.000 0.477 54 Q N 0.973 120.891 119.800 0.196 0.000 2.369 54 Q HA -0.040 4.301 4.340 0.001 0.000 0.206 54 Q C 0.249 176.362 176.000 0.189 0.000 0.963 54 Q CA 0.510 56.416 55.803 0.173 0.000 0.894 54 Q CB -0.029 28.790 28.738 0.136 0.000 0.965 54 Q HN 0.031 nan 8.270 nan 0.000 0.475 55 E N 1.857 122.162 120.200 0.176 0.000 2.442 55 E HA 0.104 4.455 4.350 0.001 0.000 0.262 55 E C 0.300 177.041 176.600 0.236 0.000 1.004 55 E CA 0.717 57.132 56.400 0.025 0.000 0.928 55 E CB 0.566 29.909 29.700 -0.596 0.000 0.937 55 E HN 0.376 nan 8.360 nan 0.000 0.446 56 G N 2.500 111.409 108.800 0.183 0.000 2.563 56 G HA2 0.202 4.163 3.960 0.001 0.000 0.283 56 G HA3 0.202 4.163 3.960 0.001 0.000 0.283 56 G C -1.532 173.568 174.900 0.333 0.000 1.309 56 G CA -0.825 44.427 45.100 0.254 0.000 1.022 56 G HN 0.311 nan 8.290 nan 0.000 0.501 57 P HA -0.042 nan 4.420 nan 0.000 0.218 57 P C 1.070 178.516 177.300 0.243 0.000 1.149 57 P CA 1.070 64.356 63.100 0.311 0.000 0.817 57 P CB 0.327 32.151 31.700 0.207 0.000 0.785 58 E N -0.974 119.338 120.200 0.187 0.000 2.110 58 E HA -0.199 4.152 4.350 0.001 0.000 0.193 58 E C 2.083 178.750 176.600 0.111 0.000 0.988 58 E CA 1.015 57.500 56.400 0.141 0.000 0.804 58 E CB -1.097 28.687 29.700 0.140 0.000 0.745 58 E HN 0.313 nan 8.360 nan 0.000 0.458 59 Y N -0.569 119.712 120.300 -0.031 0.000 2.089 59 Y HA -0.258 4.293 4.550 0.001 0.000 0.282 59 Y C 1.678 177.411 175.900 -0.279 0.000 1.139 59 Y CA 1.796 59.764 58.100 -0.220 0.000 1.123 59 Y CB -0.419 37.818 38.460 -0.372 0.000 0.980 59 Y HN 0.073 nan 8.280 nan 0.000 0.493 60 W N 0.764 122.189 121.300 0.208 0.000 2.358 60 W HA -0.171 4.490 4.660 0.002 0.000 0.303 60 W C 2.164 178.684 176.519 0.001 0.000 1.208 60 W CA 1.051 58.451 57.345 0.093 0.000 1.274 60 W CB -0.451 29.103 29.460 0.156 0.000 1.138 60 W HN 0.077 nan 8.180 nan 0.000 0.515 61 D N -0.502 120.016 120.400 0.197 0.000 2.117 61 D HA -0.115 4.526 4.640 0.001 0.000 0.197 61 D C 2.405 178.713 176.300 0.013 0.000 0.987 61 D CA 1.846 55.911 54.000 0.109 0.000 0.829 61 D CB -1.078 39.781 40.800 0.098 0.000 0.961 61 D HN 0.210 nan 8.370 nan 0.000 0.460 62 G N 0.798 109.567 108.800 -0.052 0.000 2.394 62 G HA2 -0.198 3.763 3.960 0.001 0.000 0.215 62 G HA3 -0.198 3.763 3.960 0.001 0.000 0.215 62 G C 1.510 176.291 174.900 -0.198 0.000 1.165 62 G CA 0.334 45.366 45.100 -0.113 0.000 0.784 62 G HN 0.120 nan 8.290 nan 0.000 0.535 63 E N 0.661 120.663 120.200 -0.331 0.000 2.150 63 E HA -0.078 4.273 4.350 0.001 0.000 0.193 63 E C 2.723 179.216 176.600 -0.178 0.000 0.985 63 E CA 1.190 57.381 56.400 -0.349 0.000 0.814 63 E CB -0.698 28.665 29.700 -0.562 0.000 0.752 63 E HN 0.326 nan 8.360 nan 0.000 0.466 64 T N 1.363 115.878 114.554 -0.064 0.000 2.708 64 T HA -0.109 4.242 4.350 0.001 0.000 0.266 64 T C 1.945 176.574 174.700 -0.118 0.000 1.037 64 T CA 1.161 63.241 62.100 -0.033 0.000 1.146 64 T CB -0.095 68.826 68.868 0.089 0.000 0.865 64 T HN 0.170 nan 8.240 nan 0.000 0.435 65 R N 1.108 121.556 120.500 -0.087 0.000 2.081 65 R HA -0.029 4.311 4.340 0.001 0.000 0.235 65 R C 2.572 178.796 176.300 -0.126 0.000 1.131 65 R CA 1.245 57.289 56.100 -0.094 0.000 0.960 65 R CB -0.187 30.076 30.300 -0.061 0.000 0.856 65 R HN 0.382 nan 8.270 nan 0.000 0.436 66 K N 0.276 120.593 120.400 -0.137 0.000 2.057 66 K HA -0.097 4.223 4.320 0.001 0.000 0.207 66 K C 2.117 178.636 176.600 -0.134 0.000 1.049 66 K CA 1.182 57.401 56.287 -0.113 0.000 0.931 66 K CB -0.303 32.111 32.500 -0.144 0.000 0.714 66 K HN -0.000 nan 8.250 nan 0.000 0.440 67 V N 1.828 121.578 119.914 -0.272 0.000 2.515 67 V HA -0.228 3.893 4.120 0.001 0.000 0.250 67 V C 1.753 177.582 176.094 -0.442 0.000 1.058 67 V CA 1.714 63.812 62.300 -0.335 0.000 1.064 67 V CB -0.192 31.435 31.823 -0.327 0.000 0.675 67 V HN 0.258 nan 8.190 nan 0.000 0.461 68 K N -0.102 120.018 120.400 -0.468 0.000 2.148 68 K HA -0.055 4.266 4.320 0.001 0.000 0.204 68 K C 2.207 178.624 176.600 -0.304 0.000 1.050 68 K CA 1.300 57.339 56.287 -0.414 0.000 0.942 68 K CB -0.337 32.013 32.500 -0.250 0.000 0.724 68 K HN 0.545 nan 8.250 nan 0.000 0.446 69 A N 0.973 123.670 122.820 -0.204 0.000 1.873 69 A HA -0.178 4.142 4.320 0.001 0.000 0.215 69 A C 1.660 179.111 177.584 -0.221 0.000 1.186 69 A CA 1.476 53.411 52.037 -0.171 0.000 0.616 69 A CB -0.733 18.195 19.000 -0.121 0.000 0.823 69 A HN 0.255 nan 8.150 nan 0.000 0.442 70 H N -0.438 118.408 119.070 -0.373 0.000 2.390 70 H HA -0.104 4.452 4.556 0.001 0.000 0.298 70 H C 2.592 177.554 175.328 -0.609 0.000 1.106 70 H CA 1.657 57.422 56.048 -0.472 0.000 1.297 70 H CB -0.267 29.225 29.762 -0.451 0.000 1.375 70 H HN 0.519 nan 8.280 nan 0.000 0.509 71 S N -0.439 114.801 115.700 -0.766 0.000 2.368 71 S HA -0.184 4.287 4.470 0.001 0.000 0.224 71 S C 2.105 176.458 174.600 -0.412 0.000 1.029 71 S CA 0.970 58.519 58.200 -1.085 0.000 0.988 71 S CB -0.008 62.430 63.200 -1.271 0.000 0.838 71 S HN 0.325 nan 8.310 nan 0.000 0.462 72 Q N 0.513 120.131 119.800 -0.302 0.000 2.084 72 Q HA -0.088 4.253 4.340 0.001 0.000 0.202 72 Q C 2.418 178.343 176.000 -0.124 0.000 0.978 72 Q CA 1.923 57.628 55.803 -0.164 0.000 0.844 72 Q CB -1.348 27.307 28.738 -0.139 0.000 0.898 72 Q HN 0.653 nan 8.270 nan 0.000 0.426 73 T N -0.348 114.098 114.554 -0.179 0.000 2.951 73 T HA -0.133 4.217 4.350 0.001 0.000 0.268 73 T C 1.420 176.108 174.700 -0.020 0.000 1.073 73 T CA 0.878 62.898 62.100 -0.133 0.000 1.134 73 T CB -0.005 68.747 68.868 -0.194 0.000 0.884 73 T HN 0.275 nan 8.240 nan 0.000 0.479 74 H N 1.090 120.159 119.070 -0.002 0.000 2.423 74 H HA 0.178 4.735 4.556 0.001 0.000 0.297 74 H C 2.551 177.915 175.328 0.059 0.000 1.075 74 H CA 0.911 57.011 56.048 0.087 0.000 1.342 74 H CB -0.059 29.814 29.762 0.186 0.000 1.395 74 H HN 0.412 nan 8.280 nan 0.000 0.530 75 R N -0.118 120.461 120.500 0.132 0.000 2.073 75 R HA -0.085 4.256 4.340 0.001 0.000 0.234 75 R C 2.385 178.709 176.300 0.041 0.000 1.134 75 R CA 1.293 57.438 56.100 0.075 0.000 0.952 75 R CB -0.348 29.969 30.300 0.028 0.000 0.850 75 R HN 0.087 nan 8.270 nan 0.000 0.433 76 V N 1.731 121.655 119.914 0.016 0.000 2.295 76 V HA -0.256 3.864 4.120 0.001 0.000 0.246 76 V C 1.654 177.731 176.094 -0.028 0.000 1.049 76 V CA 1.978 64.269 62.300 -0.015 0.000 1.024 76 V CB -0.490 31.317 31.823 -0.027 0.000 0.648 76 V HN 0.272 nan 8.190 nan 0.000 0.447 77 D N 0.110 120.525 120.400 0.025 0.000 2.123 77 D HA -0.167 4.474 4.640 0.001 0.000 0.196 77 D C 2.131 178.375 176.300 -0.094 0.000 0.992 77 D CA 1.297 55.290 54.000 -0.012 0.000 0.833 77 D CB -0.328 40.568 40.800 0.159 0.000 0.954 77 D HN 0.346 nan 8.370 nan 0.000 0.455 78 L N 0.515 121.735 121.223 -0.005 0.000 2.042 78 L HA -0.107 4.233 4.340 0.001 0.000 0.210 78 L C 2.606 179.441 176.870 -0.059 0.000 1.076 78 L CA 1.545 56.386 54.840 0.003 0.000 0.749 78 L CB -0.675 41.436 42.059 0.088 0.000 0.893 78 L HN 0.096 nan 8.230 nan 0.000 0.432 79 G N -1.171 107.591 108.800 -0.062 0.000 2.418 79 G HA2 -0.230 3.730 3.960 0.001 0.000 0.217 79 G HA3 -0.230 3.730 3.960 0.001 0.000 0.217 79 G C 1.573 176.361 174.900 -0.187 0.000 1.158 79 G CA 1.270 46.316 45.100 -0.090 0.000 0.771 79 G HN 0.300 nan 8.290 nan 0.000 0.545 80 T N 1.386 115.776 114.554 -0.273 0.000 2.708 80 T HA -0.034 4.317 4.350 0.001 0.000 0.266 80 T C 2.441 176.705 174.700 -0.727 0.000 1.037 80 T CA 0.970 62.761 62.100 -0.514 0.000 1.146 80 T CB -0.209 68.327 68.868 -0.553 0.000 0.865 80 T HN 0.152 nan 8.240 nan 0.000 0.435 81 L N 0.270 121.146 121.223 -0.579 0.000 2.093 81 L HA -0.016 4.325 4.340 0.001 0.000 0.208 81 L C 2.883 179.634 176.870 -0.198 0.000 1.085 81 L CA 1.148 55.673 54.840 -0.525 0.000 0.755 81 L CB -0.462 41.015 42.059 -0.969 0.000 0.904 81 L HN 0.114 nan 8.230 nan 0.000 0.435 82 R N 0.073 120.471 120.500 -0.170 0.000 2.096 82 R HA -0.180 4.161 4.340 0.001 0.000 0.240 82 R C 2.303 178.585 176.300 -0.030 0.000 1.139 82 R CA 1.626 57.681 56.100 -0.074 0.000 0.952 82 R CB -0.673 29.585 30.300 -0.070 0.000 0.854 82 R HN 0.475 nan 8.270 nan 0.000 0.436 83 G N -0.285 108.453 108.800 -0.103 0.000 2.446 83 G HA2 -0.271 3.690 3.960 0.001 0.000 0.217 83 G HA3 -0.271 3.690 3.960 0.001 0.000 0.217 83 G C 1.008 175.921 174.900 0.023 0.000 1.168 83 G CA 0.700 45.761 45.100 -0.065 0.000 0.771 83 G HN 0.285 nan 8.290 nan 0.000 0.551 84 Y N -0.328 119.885 120.300 -0.145 0.000 2.256 84 Y HA -0.033 4.518 4.550 0.002 0.000 0.288 84 Y C 2.048 177.732 175.900 -0.360 0.000 1.155 84 Y CA 0.188 58.114 58.100 -0.290 0.000 1.203 84 Y CB -0.631 37.563 38.460 -0.442 0.000 0.980 84 Y HN 0.330 nan 8.280 nan 0.000 0.530 85 Y N -0.622 119.750 120.300 0.119 0.000 2.458 85 Y HA 0.155 4.706 4.550 0.001 0.000 0.256 85 Y C 0.871 176.807 175.900 0.060 0.000 1.159 85 Y CA -0.394 57.764 58.100 0.097 0.000 1.261 85 Y CB -0.268 38.273 38.460 0.135 0.000 1.119 85 Y HN 0.038 nan 8.280 nan 0.000 0.524 86 N N 1.726 120.508 118.700 0.137 0.000 2.714 86 N HA -0.243 4.498 4.740 0.001 0.000 0.253 86 N C -0.924 174.643 175.510 0.095 0.000 1.024 86 N CA 0.587 53.690 53.050 0.089 0.000 0.726 86 N CB -0.899 37.630 38.487 0.071 0.000 0.908 86 N HN 0.501 nan 8.380 nan 0.000 0.542 87 Q N -0.201 119.651 119.800 0.086 0.000 2.226 87 Q HA 0.501 4.842 4.340 0.001 0.000 0.256 87 Q C 0.307 176.348 176.000 0.069 0.000 0.962 87 Q CA -0.583 55.267 55.803 0.077 0.000 0.887 87 Q CB 1.267 30.010 28.738 0.009 0.000 1.282 87 Q HN 0.522 nan 8.270 nan 0.000 0.449 88 S N 0.193 115.950 115.700 0.095 0.000 2.603 88 S HA 0.028 4.498 4.470 0.001 0.000 0.268 88 S C 0.983 175.639 174.600 0.092 0.000 1.317 88 S CA -0.627 57.621 58.200 0.079 0.000 1.012 88 S CB 1.207 64.450 63.200 0.071 0.000 0.926 88 S HN 0.811 nan 8.310 nan 0.000 0.539 89 E N 1.360 121.600 120.200 0.066 0.000 2.147 89 E HA -0.256 4.095 4.350 0.001 0.000 0.199 89 E C 1.930 178.576 176.600 0.076 0.000 1.005 89 E CA 1.792 58.230 56.400 0.064 0.000 0.810 89 E CB -0.598 29.128 29.700 0.042 0.000 0.736 89 E HN 0.850 nan 8.360 nan 0.000 0.460 90 A N 0.574 123.435 122.820 0.069 0.000 2.067 90 A HA 0.154 4.474 4.320 0.001 0.000 0.217 90 A C 1.398 179.008 177.584 0.044 0.000 1.156 90 A CA 0.908 52.974 52.037 0.049 0.000 0.683 90 A CB -0.309 18.712 19.000 0.036 0.000 0.808 90 A HN 0.254 nan 8.150 nan 0.000 0.455 91 G N -0.451 108.392 108.800 0.073 0.000 2.420 91 G HA2 0.419 4.380 3.960 0.001 0.000 0.284 91 G HA3 0.419 4.380 3.960 0.001 0.000 0.284 91 G C -0.090 174.788 174.900 -0.038 0.000 1.177 91 G CA 0.253 45.350 45.100 -0.005 0.000 0.841 91 G HN 0.216 nan 8.290 nan 0.000 0.527 92 S N 0.629 116.221 115.700 -0.179 0.000 2.545 92 S HA 0.429 4.900 4.470 0.001 0.000 0.275 92 S C -0.299 174.038 174.600 -0.438 0.000 1.299 92 S CA -0.634 57.469 58.200 -0.161 0.000 1.048 92 S CB 0.143 63.272 63.200 -0.119 0.000 0.938 92 S HN 0.582 nan 8.310 nan 0.000 0.496 93 H N 1.775 120.837 119.070 -0.014 0.000 2.865 93 H HA 0.443 5.000 4.556 0.001 0.000 0.372 93 H C -0.741 174.566 175.328 -0.035 0.000 1.173 93 H CA -0.618 55.390 56.048 -0.066 0.000 1.147 93 H CB 1.994 31.759 29.762 0.007 0.000 1.805 93 H HN 0.522 nan 8.280 nan 0.000 0.553 94 T N 2.003 116.559 114.554 0.004 0.000 2.812 94 T HA 0.339 4.690 4.350 0.001 0.000 0.282 94 T C -0.133 174.626 174.700 0.099 0.000 0.990 94 T CA -0.643 61.471 62.100 0.022 0.000 0.960 94 T CB 1.374 70.219 68.868 -0.039 0.000 0.948 94 T HN 0.175 nan 8.240 nan 0.000 0.438 95 V N 3.922 123.898 119.914 0.104 0.000 2.435 95 V HA 0.501 4.621 4.120 0.001 0.000 0.290 95 V C -0.190 175.876 176.094 -0.045 0.000 1.030 95 V CA -0.789 61.557 62.300 0.076 0.000 0.881 95 V CB 1.625 33.425 31.823 -0.037 0.000 0.983 95 V HN 0.821 nan 8.190 nan 0.000 0.445 96 Q N 3.204 123.022 119.800 0.030 0.000 2.394 96 Q HA 0.707 5.047 4.340 0.001 0.000 0.273 96 Q C -0.762 175.247 176.000 0.015 0.000 1.089 96 Q CA -0.753 55.072 55.803 0.038 0.000 0.812 96 Q CB 3.214 32.002 28.738 0.085 0.000 1.353 96 Q HN 0.677 nan 8.270 nan 0.000 0.438 97 R N 2.182 122.725 120.500 0.071 0.000 2.673 97 R HA 0.603 4.944 4.340 0.001 0.000 0.281 97 R C -1.742 174.680 176.300 0.204 0.000 0.991 97 R CA -0.592 55.481 56.100 -0.045 0.000 0.896 97 R CB 1.710 31.890 30.300 -0.199 0.000 1.201 97 R HN 0.609 nan 8.270 nan 0.000 0.457 98 M N 5.045 124.709 119.600 0.107 0.000 2.326 98 M HA 0.344 4.825 4.480 0.001 0.000 0.292 98 M C -2.092 174.308 176.300 0.167 0.000 1.081 98 M CA -0.624 54.687 55.300 0.018 0.000 0.919 98 M CB 1.800 34.373 32.600 -0.045 0.000 1.634 98 M HN 0.725 nan 8.290 nan 0.000 0.451 99 Y N 1.842 122.258 120.300 0.193 0.000 2.609 99 Y HA 0.968 5.518 4.550 0.001 0.000 0.342 99 Y C -0.419 175.689 175.900 0.346 0.000 1.058 99 Y CA -0.465 57.841 58.100 0.344 0.000 1.055 99 Y CB 1.240 40.018 38.460 0.530 0.000 1.292 99 Y HN 0.967 nan 8.280 nan 0.000 0.476 100 G N -0.664 108.575 108.800 0.732 0.000 2.333 100 G HA2 0.449 4.410 3.960 0.001 0.000 0.288 100 G HA3 0.449 4.410 3.960 0.001 0.000 0.288 100 G C -1.682 173.549 174.900 0.551 0.000 1.286 100 G CA -0.450 45.018 45.100 0.613 0.000 0.865 100 G HN 1.632 nan 8.290 nan 0.000 0.506 101 c N -0.817 118.032 118.600 0.415 0.000 2.898 101 c HA 0.881 5.451 4.570 0.001 0.000 0.304 101 c C -1.271 172.949 174.090 0.217 0.000 1.237 101 c CA -1.248 55.284 56.329 0.338 0.000 1.529 101 c CB 1.630 44.344 42.510 0.339 0.000 2.021 101 c HN 0.715 nan 8.230 nan 0.000 0.474 102 D N 1.402 121.846 120.400 0.073 0.000 2.185 102 D HA 0.605 5.246 4.640 0.001 0.000 0.247 102 D C 0.045 176.273 176.300 -0.120 0.000 1.027 102 D CA -0.092 53.905 54.000 -0.005 0.000 0.861 102 D CB 2.075 42.868 40.800 -0.012 0.000 1.202 102 D HN 0.876 nan 8.370 nan 0.000 0.453 103 V N -1.045 118.842 119.914 -0.045 0.000 2.769 103 V HA 0.966 5.086 4.120 0.001 0.000 0.312 103 V C 0.568 176.635 176.094 -0.045 0.000 1.058 103 V CA -0.604 61.674 62.300 -0.036 0.000 0.952 103 V CB 1.537 33.376 31.823 0.027 0.000 1.019 103 V HN 0.496 nan 8.190 nan 0.000 0.445 104 G N 1.180 109.973 108.800 -0.012 0.000 2.641 104 G HA2 0.395 4.356 3.960 0.001 0.000 0.239 104 G HA3 0.395 4.356 3.960 0.001 0.000 0.239 104 G C 0.777 175.707 174.900 0.050 0.000 1.402 104 G CA 0.155 45.249 45.100 -0.009 0.000 1.046 104 G HN 0.871 nan 8.290 nan 0.000 0.565 105 S N 0.508 116.248 115.700 0.068 0.000 2.400 105 S HA -0.137 4.334 4.470 0.001 0.000 0.232 105 S C 1.754 176.527 174.600 0.289 0.000 1.025 105 S CA 1.821 60.107 58.200 0.144 0.000 0.993 105 S CB -0.240 63.013 63.200 0.090 0.000 0.808 105 S HN 0.730 nan 8.310 nan 0.000 0.478 106 D N -1.270 119.265 120.400 0.224 0.000 2.319 106 D HA -0.047 4.594 4.640 0.001 0.000 0.230 106 D C -0.242 176.256 176.300 0.330 0.000 1.094 106 D CA -0.177 53.950 54.000 0.212 0.000 0.856 106 D CB -0.706 40.160 40.800 0.110 0.000 0.915 106 D HN 0.390 nan 8.370 nan 0.000 0.517 107 W N 0.635 121.956 121.300 0.036 0.000 4.650 107 W HA -0.260 4.400 4.660 0.000 0.000 0.335 107 W C 0.037 176.580 176.519 0.039 0.000 1.222 107 W CA -0.269 57.101 57.345 0.041 0.000 0.807 107 W CB -2.620 26.851 29.460 0.018 0.000 2.290 107 W HN 0.076 nan 8.180 nan 0.000 1.514 108 R N -0.133 120.498 120.500 0.219 0.000 2.598 108 R HA 0.497 4.838 4.340 0.001 0.000 0.279 108 R C 0.265 176.662 176.300 0.162 0.000 0.984 108 R CA -1.331 54.874 56.100 0.174 0.000 0.999 108 R CB 0.554 30.936 30.300 0.136 0.000 1.114 108 R HN -0.143 nan 8.270 nan 0.000 0.493 109 F N 2.576 122.551 119.950 0.043 0.000 2.604 109 F HA -0.138 4.389 4.527 -0.000 0.000 0.393 109 F C 0.573 176.384 175.800 0.018 0.000 1.043 109 F CA 0.431 58.446 58.000 0.025 0.000 1.227 109 F CB 0.433 39.438 39.000 0.008 0.000 1.016 109 F HN 0.426 nan 8.300 nan 0.000 0.556 110 L N 5.702 126.503 121.223 -0.703 0.000 2.519 110 L HA 0.440 4.780 4.340 0.001 0.000 0.194 110 L C 0.031 176.398 176.870 -0.838 0.000 1.072 110 L CA 0.826 55.344 54.840 -0.537 0.000 0.845 110 L CB -0.037 41.852 42.059 -0.283 0.000 1.138 110 L HN 0.628 nan 8.230 nan 0.000 0.487 111 R N -1.350 118.458 120.500 -1.152 0.000 2.680 111 R HA 0.611 4.952 4.340 0.001 0.000 0.269 111 R C -1.156 174.776 176.300 -0.612 0.000 1.026 111 R CA -0.242 55.393 56.100 -0.774 0.000 0.889 111 R CB 1.728 31.750 30.300 -0.463 0.000 1.241 111 R HN 0.213 nan 8.270 nan 0.000 0.463 112 G N 1.070 109.737 108.800 -0.221 0.000 2.533 112 G HA2 0.713 4.674 3.960 0.001 0.000 0.304 112 G HA3 0.713 4.674 3.960 0.001 0.000 0.304 112 G C -1.763 173.002 174.900 -0.226 0.000 1.263 112 G CA -0.302 44.841 45.100 0.072 0.000 0.964 112 G HN 0.352 nan 8.290 nan 0.000 0.479 113 Y N -0.373 120.093 120.300 0.277 0.000 2.562 113 Y HA 0.628 5.179 4.550 0.002 0.000 0.345 113 Y C -0.342 175.813 175.900 0.425 0.000 1.045 113 Y CA -0.993 57.275 58.100 0.280 0.000 1.028 113 Y CB 2.776 41.370 38.460 0.222 0.000 1.297 113 Y HN 0.665 nan 8.280 nan 0.000 0.463 114 H N 2.253 121.612 119.070 0.482 0.000 3.278 114 H HA 0.332 4.888 4.556 0.001 0.000 0.326 114 H C -2.060 173.615 175.328 0.578 0.000 1.113 114 H CA -0.339 56.023 56.048 0.522 0.000 1.553 114 H CB 1.410 31.439 29.762 0.445 0.000 1.997 114 H HN 0.933 nan 8.280 nan 0.000 0.456 115 Q N 3.806 123.778 119.800 0.286 0.000 2.359 115 Q HA 0.413 4.754 4.340 0.001 0.000 0.274 115 Q C -1.590 174.609 176.000 0.332 0.000 1.074 115 Q CA -0.667 55.367 55.803 0.386 0.000 0.810 115 Q CB 2.846 31.765 28.738 0.301 0.000 1.342 115 Q HN 0.524 nan 8.270 nan 0.000 0.427 116 Y N 0.044 120.536 120.300 0.319 0.000 2.524 116 Y HA 0.840 5.390 4.550 0.001 0.000 0.344 116 Y C -0.286 175.812 175.900 0.330 0.000 1.012 116 Y CA -0.895 57.404 58.100 0.331 0.000 1.068 116 Y CB 2.276 40.987 38.460 0.418 0.000 1.249 116 Y HN 0.651 nan 8.280 nan 0.000 0.468 117 A N 1.923 124.992 122.820 0.416 0.000 2.454 117 A HA 0.721 5.041 4.320 0.001 0.000 0.302 117 A C -2.476 175.309 177.584 0.335 0.000 1.079 117 A CA -0.631 51.614 52.037 0.347 0.000 0.731 117 A CB 1.401 20.530 19.000 0.216 0.000 1.299 117 A HN 0.627 nan 8.150 nan 0.000 0.413 118 Y N 0.902 121.279 120.300 0.128 0.000 2.373 118 Y HA 0.420 4.971 4.550 0.001 0.000 0.336 118 Y C -0.374 175.528 175.900 0.004 0.000 0.979 118 Y CA -1.127 56.977 58.100 0.007 0.000 1.080 118 Y CB 1.345 39.739 38.460 -0.111 0.000 1.190 118 Y HN 0.884 nan 8.280 nan 0.000 0.446 119 D N 4.557 124.689 120.400 -0.447 0.000 2.701 119 D HA -0.195 4.445 4.640 0.001 0.000 0.235 119 D C 1.208 177.417 176.300 -0.152 0.000 1.155 119 D CA 2.067 55.853 54.000 -0.356 0.000 0.649 119 D CB -1.082 39.413 40.800 -0.508 0.000 1.050 119 D HN 1.316 nan 8.370 nan 0.000 0.425 120 G N -0.750 108.014 108.800 -0.059 0.000 2.179 120 G HA2 -0.360 3.601 3.960 0.001 0.000 0.260 120 G HA3 -0.360 3.601 3.960 0.001 0.000 0.260 120 G C 0.333 175.248 174.900 0.027 0.000 0.977 120 G CA 0.680 45.773 45.100 -0.013 0.000 0.641 120 G HN 0.521 nan 8.290 nan 0.000 0.533 121 K N 0.643 121.075 120.400 0.054 0.000 2.207 121 K HA 0.393 4.714 4.320 0.001 0.000 0.255 121 K C -0.597 176.108 176.600 0.174 0.000 0.941 121 K CA -0.944 55.400 56.287 0.095 0.000 0.825 121 K CB 0.795 33.347 32.500 0.086 0.000 1.119 121 K HN 0.045 nan 8.250 nan 0.000 0.430 122 D N 2.269 122.770 120.400 0.168 0.000 2.583 122 D HA -0.132 4.508 4.640 0.001 0.000 0.232 122 D C 0.090 176.556 176.300 0.276 0.000 1.128 122 D CA 0.841 54.968 54.000 0.212 0.000 0.859 122 D CB 0.380 41.274 40.800 0.157 0.000 1.169 122 D HN 0.466 nan 8.370 nan 0.000 0.481 123 Y N 2.833 123.251 120.300 0.196 0.000 2.687 123 Y HA 0.391 4.943 4.550 0.002 0.000 0.246 123 Y C 0.195 176.164 175.900 0.114 0.000 1.061 123 Y CA 0.041 58.248 58.100 0.177 0.000 1.400 123 Y CB 0.587 39.186 38.460 0.231 0.000 1.325 123 Y HN 0.417 nan 8.280 nan 0.000 0.498 124 I N 1.022 121.690 120.570 0.163 0.000 2.656 124 I HA 0.662 4.832 4.170 0.001 0.000 0.292 124 I C -1.794 174.573 176.117 0.418 0.000 1.144 124 I CA -1.002 60.346 61.300 0.081 0.000 1.038 124 I CB 1.931 39.761 38.000 -0.283 0.000 1.244 124 I HN 0.225 nan 8.210 nan 0.000 0.420 125 A N 6.779 129.880 122.820 0.467 0.000 2.393 125 A HA 0.628 4.949 4.320 0.001 0.000 0.306 125 A C -1.454 176.482 177.584 0.588 0.000 1.050 125 A CA -0.546 51.813 52.037 0.537 0.000 0.724 125 A CB 1.594 20.806 19.000 0.353 0.000 1.248 125 A HN 0.652 nan 8.150 nan 0.000 0.424 126 L N 2.164 123.704 121.223 0.529 0.000 2.455 126 L HA 0.241 4.582 4.340 0.001 0.000 0.272 126 L C 0.554 177.437 176.870 0.022 0.000 1.174 126 L CA 0.664 55.500 54.840 -0.007 0.000 0.869 126 L CB 0.125 42.148 42.059 -0.059 0.000 1.130 126 L HN 0.712 nan 8.230 nan 0.000 0.474 127 K N 3.350 123.693 120.400 -0.096 0.000 2.118 127 K HA 0.056 4.377 4.320 0.001 0.000 0.240 127 K C 0.813 177.377 176.600 -0.059 0.000 1.035 127 K CA -0.365 55.903 56.287 -0.032 0.000 0.899 127 K CB 0.583 33.059 32.500 -0.040 0.000 1.085 127 K HN 0.685 nan 8.250 nan 0.000 0.498 128 E N 1.137 121.312 120.200 -0.042 0.000 2.204 128 E HA -0.218 4.132 4.350 0.001 0.000 0.195 128 E C 0.891 177.461 176.600 -0.051 0.000 0.990 128 E CA 1.709 58.069 56.400 -0.067 0.000 0.821 128 E CB 0.098 29.768 29.700 -0.050 0.000 0.750 128 E HN 0.551 nan 8.360 nan 0.000 0.477 129 D N -0.108 120.262 120.400 -0.049 0.000 2.348 129 D HA -0.156 4.485 4.640 0.001 0.000 0.216 129 D C 1.077 177.342 176.300 -0.059 0.000 0.970 129 D CA 0.384 54.360 54.000 -0.040 0.000 0.889 129 D CB -0.397 40.380 40.800 -0.039 0.000 0.912 129 D HN 0.348 nan 8.370 nan 0.000 0.524 130 L N -1.559 119.605 121.223 -0.099 0.000 4.040 130 L HA -0.289 4.052 4.340 0.001 0.000 0.410 130 L C 0.892 177.650 176.870 -0.187 0.000 1.187 130 L CA 0.643 55.399 54.840 -0.139 0.000 0.956 130 L CB -1.805 40.213 42.059 -0.069 0.000 2.022 130 L HN 0.208 nan 8.230 nan 0.000 0.897 131 R N -1.166 119.211 120.500 -0.203 0.000 2.556 131 R HA 0.257 4.597 4.340 0.001 0.000 0.276 131 R C 0.513 176.673 176.300 -0.233 0.000 0.931 131 R CA 0.738 56.737 56.100 -0.168 0.000 1.061 131 R CB 1.163 31.418 30.300 -0.075 0.000 1.432 131 R HN 0.448 nan 8.270 nan 0.000 0.547 132 S N -0.722 114.774 115.700 -0.339 0.000 2.627 132 S HA 0.595 5.066 4.470 0.001 0.000 0.283 132 S C -1.412 172.942 174.600 -0.409 0.000 1.127 132 S CA -0.947 57.094 58.200 -0.264 0.000 0.863 132 S CB 1.430 64.590 63.200 -0.066 0.000 1.121 132 S HN 0.204 nan 8.310 nan 0.000 0.479 133 W N 0.327 121.673 121.300 0.077 0.000 2.666 133 W HA 0.579 5.240 4.660 0.003 0.000 0.334 133 W C -0.462 176.080 176.519 0.039 0.000 1.051 133 W CA -0.599 56.796 57.345 0.084 0.000 1.224 133 W CB 2.097 31.602 29.460 0.075 0.000 1.405 133 W HN 0.553 nan 8.180 nan 0.000 0.513 134 T N 2.877 117.610 114.554 0.297 0.000 2.743 134 T HA 0.611 4.961 4.350 0.001 0.000 0.292 134 T C -0.379 174.388 174.700 0.111 0.000 0.972 134 T CA -0.336 61.862 62.100 0.164 0.000 0.967 134 T CB 0.453 69.407 68.868 0.144 0.000 0.926 134 T HN 0.469 nan 8.240 nan 0.000 0.459 135 A N 2.280 125.105 122.820 0.007 0.000 2.340 135 A HA 0.738 5.059 4.320 0.001 0.000 0.297 135 A C 0.786 178.294 177.584 -0.126 0.000 1.195 135 A CA -0.778 51.173 52.037 -0.143 0.000 0.769 135 A CB 0.834 19.680 19.000 -0.257 0.000 1.163 135 A HN 0.873 nan 8.150 nan 0.000 0.472 136 A N 2.247 124.993 122.820 -0.123 0.000 2.348 136 A HA 0.500 4.821 4.320 0.001 0.000 0.224 136 A C 0.305 177.869 177.584 -0.033 0.000 1.227 136 A CA 0.857 52.869 52.037 -0.041 0.000 0.885 136 A CB -0.130 18.878 19.000 0.013 0.000 0.933 136 A HN 0.837 nan 8.150 nan 0.000 0.506 137 D N -3.361 116.987 120.400 -0.087 0.000 2.664 137 D HA 0.331 4.972 4.640 0.001 0.000 0.292 137 D C 0.722 176.937 176.300 -0.142 0.000 1.214 137 D CA -0.681 53.290 54.000 -0.047 0.000 0.932 137 D CB 0.015 40.863 40.800 0.080 0.000 1.420 137 D HN -0.187 nan 8.370 nan 0.000 0.471 138 M N 0.011 119.538 119.600 -0.122 0.000 2.175 138 M HA 0.035 4.515 4.480 0.001 0.000 0.264 138 M C 2.005 178.111 176.300 -0.323 0.000 1.063 138 M CA 1.722 56.910 55.300 -0.187 0.000 1.119 138 M CB -1.417 31.102 32.600 -0.134 0.000 1.377 138 M HN 0.677 nan 8.290 nan 0.000 0.415 139 A N 0.582 123.187 122.820 -0.359 0.000 1.877 139 A HA -0.000 4.320 4.320 0.001 0.000 0.216 139 A C 2.454 179.700 177.584 -0.564 0.000 1.186 139 A CA 2.152 53.854 52.037 -0.559 0.000 0.620 139 A CB -0.958 17.652 19.000 -0.651 0.000 0.822 139 A HN 0.475 nan 8.150 nan 0.000 0.443 140 A N -1.205 121.276 122.820 -0.565 0.000 2.019 140 A HA -0.184 4.136 4.320 0.001 0.000 0.219 140 A C 2.083 179.232 177.584 -0.725 0.000 1.164 140 A CA 1.584 53.048 52.037 -0.956 0.000 0.644 140 A CB -0.441 17.896 19.000 -1.106 0.000 0.805 140 A HN 0.547 nan 8.150 nan 0.000 0.449 141 Q N -0.555 118.897 119.800 -0.580 0.000 2.124 141 Q HA -0.125 4.216 4.340 0.001 0.000 0.202 141 Q C 2.159 177.565 176.000 -0.991 0.000 0.977 141 Q CA 1.929 57.337 55.803 -0.658 0.000 0.850 141 Q CB -0.792 27.687 28.738 -0.431 0.000 0.901 141 Q HN 0.700 nan 8.270 nan 0.000 0.429 142 T N 0.789 114.897 114.554 -0.743 0.000 2.684 142 T HA -0.132 4.219 4.350 0.001 0.000 0.267 142 T C 1.935 176.296 174.700 -0.566 0.000 1.036 142 T CA 1.880 63.620 62.100 -0.601 0.000 1.148 142 T CB -0.372 68.070 68.868 -0.710 0.000 0.863 142 T HN 0.325 nan 8.240 nan 0.000 0.436 143 T N 1.592 115.756 114.554 -0.651 0.000 2.708 143 T HA -0.102 4.249 4.350 0.001 0.000 0.266 143 T C 1.962 176.090 174.700 -0.953 0.000 1.037 143 T CA 1.392 63.028 62.100 -0.773 0.000 1.146 143 T CB -0.239 68.090 68.868 -0.897 0.000 0.865 143 T HN 0.417 nan 8.240 nan 0.000 0.435 144 K N 0.225 120.100 120.400 -0.876 0.000 2.074 144 K HA -0.229 4.092 4.320 0.001 0.000 0.209 144 K C 2.059 178.440 176.600 -0.365 0.000 1.048 144 K CA 1.861 57.743 56.287 -0.675 0.000 0.926 144 K CB -0.221 31.972 32.500 -0.512 0.000 0.713 144 K HN 0.615 nan 8.250 nan 0.000 0.444 145 H N -0.379 118.545 119.070 -0.243 0.000 2.353 145 H HA -0.045 4.511 4.556 0.001 0.000 0.300 145 H C 1.988 177.258 175.328 -0.098 0.000 1.090 145 H CA 1.449 57.414 56.048 -0.138 0.000 1.327 145 H CB 0.147 29.830 29.762 -0.133 0.000 1.383 145 H HN 0.181 nan 8.280 nan 0.000 0.508 146 K N -0.029 120.365 120.400 -0.009 0.000 2.097 146 K HA -0.150 4.171 4.320 0.001 0.000 0.205 146 K C 1.478 178.184 176.600 0.177 0.000 1.050 146 K CA 1.060 57.381 56.287 0.057 0.000 0.938 146 K CB 0.043 32.569 32.500 0.043 0.000 0.718 146 K HN 0.328 nan 8.250 nan 0.000 0.442 147 W N 1.718 122.897 121.300 -0.201 0.000 2.518 147 W HA 0.026 4.686 4.660 0.000 0.000 0.273 147 W C 1.645 178.107 176.519 -0.094 0.000 1.247 147 W CA 0.269 57.482 57.345 -0.220 0.000 1.288 147 W CB -0.374 28.769 29.460 -0.527 0.000 1.107 147 W HN 0.158 nan 8.180 nan 0.000 0.586 148 E N -0.017 120.267 120.200 0.140 0.000 2.046 148 E HA -0.108 4.243 4.350 0.001 0.000 0.190 148 E C 2.332 178.860 176.600 -0.119 0.000 0.982 148 E CA 1.329 57.782 56.400 0.088 0.000 0.800 148 E CB -0.381 29.388 29.700 0.116 0.000 0.756 148 E HN 0.088 nan 8.360 nan 0.000 0.449 149 A N 1.332 124.110 122.820 -0.070 0.000 1.933 149 A HA -0.077 4.244 4.320 0.001 0.000 0.218 149 A C 2.243 179.732 177.584 -0.158 0.000 1.175 149 A CA 1.607 53.570 52.037 -0.124 0.000 0.628 149 A CB -0.376 18.610 19.000 -0.024 0.000 0.814 149 A HN 0.264 nan 8.150 nan 0.000 0.444 150 A N -1.946 120.840 122.820 -0.057 0.000 2.251 150 A HA 0.213 4.534 4.320 0.001 0.000 0.209 150 A C 0.590 178.221 177.584 0.077 0.000 1.187 150 A CA 0.407 52.458 52.037 0.023 0.000 0.823 150 A CB -0.622 18.391 19.000 0.023 0.000 0.846 150 A HN 0.634 nan 8.150 nan 0.000 0.486 151 H N -1.658 117.454 119.070 0.071 0.000 2.713 151 H HA -0.140 4.416 4.556 0.001 0.000 0.311 151 H C 1.167 176.521 175.328 0.044 0.000 1.175 151 H CA 0.538 56.627 56.048 0.069 0.000 1.143 151 H CB -2.019 27.762 29.762 0.033 0.000 1.434 151 H HN 0.301 nan 8.280 nan 0.000 0.418 152 V N 0.135 120.117 119.914 0.113 0.000 2.343 152 V HA -0.271 3.850 4.120 0.001 0.000 0.247 152 V C 2.659 178.817 176.094 0.106 0.000 1.051 152 V CA 2.163 64.464 62.300 0.001 0.000 1.036 152 V CB -0.615 31.055 31.823 -0.255 0.000 0.654 152 V HN 0.719 nan 8.190 nan 0.000 0.451 153 A N -0.141 122.852 122.820 0.288 0.000 1.940 153 A HA -0.267 4.054 4.320 0.001 0.000 0.219 153 A C 2.098 179.677 177.584 -0.009 0.000 1.176 153 A CA 2.089 54.167 52.037 0.068 0.000 0.631 153 A CB -0.483 18.459 19.000 -0.096 0.000 0.814 153 A HN 0.594 nan 8.150 nan 0.000 0.446 154 E N -0.109 120.117 120.200 0.043 0.000 2.110 154 E HA -0.185 4.165 4.350 0.001 0.000 0.193 154 E C 2.263 178.853 176.600 -0.016 0.000 0.988 154 E CA 1.562 57.970 56.400 0.014 0.000 0.804 154 E CB -0.194 29.535 29.700 0.048 0.000 0.745 154 E HN 0.765 nan 8.360 nan 0.000 0.458 155 Q N -0.364 119.424 119.800 -0.020 0.000 2.123 155 Q HA -0.078 4.263 4.340 0.001 0.000 0.199 155 Q C 1.854 177.821 176.000 -0.054 0.000 0.966 155 Q CA 0.558 56.334 55.803 -0.045 0.000 0.845 155 Q CB 0.026 28.721 28.738 -0.072 0.000 0.907 155 Q HN 0.183 nan 8.270 nan 0.000 0.439 156 L N 0.947 122.115 121.223 -0.091 0.000 2.056 156 L HA -0.145 4.196 4.340 0.001 0.000 0.207 156 L C 2.394 179.267 176.870 0.004 0.000 1.078 156 L CA 1.669 56.456 54.840 -0.089 0.000 0.749 156 L CB -0.855 41.090 42.059 -0.191 0.000 0.901 156 L HN 0.156 nan 8.230 nan 0.000 0.433 157 R N -0.502 119.973 120.500 -0.042 0.000 2.083 157 R HA -0.203 4.137 4.340 0.001 0.000 0.237 157 R C 2.175 178.420 176.300 -0.092 0.000 1.137 157 R CA 1.622 57.679 56.100 -0.072 0.000 0.951 157 R CB -0.213 30.033 30.300 -0.091 0.000 0.851 157 R HN 0.343 nan 8.270 nan 0.000 0.434 158 A N 0.094 122.883 122.820 -0.052 0.000 1.908 158 A HA -0.241 4.080 4.320 0.001 0.000 0.218 158 A C 2.043 179.622 177.584 -0.008 0.000 1.181 158 A CA 1.535 53.544 52.037 -0.045 0.000 0.627 158 A CB -0.934 18.055 19.000 -0.018 0.000 0.818 158 A HN 0.671 nan 8.150 nan 0.000 0.445 159 Y N 0.406 120.669 120.300 -0.062 0.000 2.163 159 Y HA -0.123 4.428 4.550 0.001 0.000 0.288 159 Y C 1.912 177.831 175.900 0.031 0.000 1.136 159 Y CA 1.899 59.991 58.100 -0.013 0.000 1.147 159 Y CB -0.340 38.093 38.460 -0.044 0.000 0.987 159 Y HN 0.191 nan 8.280 nan 0.000 0.509 160 L N 0.090 121.255 121.223 -0.096 0.000 2.141 160 L HA -0.168 4.172 4.340 0.001 0.000 0.209 160 L C 2.165 178.940 176.870 -0.158 0.000 1.094 160 L CA 1.695 56.497 54.840 -0.064 0.000 0.763 160 L CB -0.447 41.720 42.059 0.179 0.000 0.908 160 L HN 0.284 nan 8.230 nan 0.000 0.437 161 E N -0.558 119.394 120.200 -0.413 0.000 2.299 161 E HA -0.027 4.324 4.350 0.001 0.000 0.193 161 E C 1.731 178.165 176.600 -0.276 0.000 0.998 161 E CA 0.605 56.608 56.400 -0.660 0.000 0.851 161 E CB 0.134 29.387 29.700 -0.745 0.000 0.795 161 E HN 0.531 nan 8.360 nan 0.000 0.492 162 G N 0.251 108.937 108.800 -0.191 0.000 2.508 162 G HA2 -0.076 3.885 3.960 0.001 0.000 0.217 162 G HA3 -0.076 3.885 3.960 0.001 0.000 0.217 162 G C 1.343 176.203 174.900 -0.066 0.000 2.004 162 G CA 0.402 45.442 45.100 -0.100 0.000 0.750 162 G HN 0.026 nan 8.290 nan 0.000 0.730 163 T N 0.620 115.151 114.554 -0.038 0.000 2.620 163 T HA -0.308 4.043 4.350 0.001 0.000 0.267 163 T C 2.295 177.056 174.700 0.103 0.000 1.044 163 T CA 1.802 63.968 62.100 0.109 0.000 1.161 163 T CB -0.803 68.203 68.868 0.231 0.000 0.862 163 T HN 0.388 nan 8.240 nan 0.000 0.438 164 c N 0.974 119.390 118.600 -0.307 0.000 2.413 164 c HA -0.083 4.488 4.570 0.001 0.000 0.277 164 c C 2.805 176.947 174.090 0.087 0.000 1.228 164 c CA 0.889 57.139 56.329 -0.131 0.000 1.731 164 c CB -1.281 41.051 42.510 -0.298 0.000 2.042 164 c HN 0.426 nan 8.230 nan 0.000 0.468 165 V N 0.461 120.412 119.914 0.061 0.000 2.343 165 V HA -0.194 3.927 4.120 0.001 0.000 0.247 165 V C 2.375 178.487 176.094 0.030 0.000 1.051 165 V CA 2.459 64.815 62.300 0.093 0.000 1.036 165 V CB -0.823 31.085 31.823 0.142 0.000 0.654 165 V HN 0.585 nan 8.190 nan 0.000 0.451 166 E N -1.012 119.181 120.200 -0.011 0.000 2.058 166 E HA -0.263 4.087 4.350 0.001 0.000 0.194 166 E C 1.972 178.396 176.600 -0.293 0.000 0.997 166 E CA 2.142 58.456 56.400 -0.143 0.000 0.801 166 E CB -0.225 29.367 29.700 -0.180 0.000 0.746 166 E HN 0.733 nan 8.360 nan 0.000 0.450 167 W N 0.038 121.237 121.300 -0.168 0.000 2.418 167 W HA -0.032 4.629 4.660 0.001 0.000 0.292 167 W C 2.027 178.121 176.519 -0.708 0.000 1.213 167 W CA 0.026 57.116 57.345 -0.425 0.000 1.283 167 W CB -0.428 28.873 29.460 -0.265 0.000 1.119 167 W HN 0.132 nan 8.180 nan 0.000 0.542 168 L N 1.301 122.438 121.223 -0.145 0.000 2.012 168 L HA -0.180 4.161 4.340 0.001 0.000 0.210 168 L C 2.213 178.983 176.870 -0.166 0.000 1.073 168 L CA 1.941 56.714 54.840 -0.112 0.000 0.748 168 L CB -0.861 41.206 42.059 0.012 0.000 0.891 168 L HN -0.050 nan 8.230 nan 0.000 0.431 169 R N -0.947 119.496 120.500 -0.096 0.000 2.092 169 R HA -0.140 4.201 4.340 0.001 0.000 0.231 169 R C 2.432 178.743 176.300 0.019 0.000 1.119 169 R CA 1.440 57.574 56.100 0.056 0.000 0.970 169 R CB -0.460 29.941 30.300 0.168 0.000 0.864 169 R HN 0.409 nan 8.270 nan 0.000 0.440 170 R N 0.226 120.629 120.500 -0.162 0.000 2.073 170 R HA -0.175 4.166 4.340 0.001 0.000 0.234 170 R C 1.616 177.902 176.300 -0.024 0.000 1.134 170 R CA 1.562 57.565 56.100 -0.161 0.000 0.952 170 R CB -0.224 29.864 30.300 -0.353 0.000 0.850 170 R HN 0.185 nan 8.270 nan 0.000 0.433 171 Y N 1.097 121.351 120.300 -0.077 0.000 2.181 171 Y HA -0.145 4.406 4.550 0.001 0.000 0.288 171 Y C 2.231 177.865 175.900 -0.443 0.000 1.146 171 Y CA 0.746 58.709 58.100 -0.229 0.000 1.164 171 Y CB -0.792 37.505 38.460 -0.272 0.000 0.982 171 Y HN 0.049 nan 8.280 nan 0.000 0.515 172 L N -0.249 120.840 121.223 -0.224 0.000 2.131 172 L HA -0.217 4.124 4.340 0.001 0.000 0.210 172 L C 2.239 179.050 176.870 -0.098 0.000 1.092 172 L CA 1.402 56.034 54.840 -0.348 0.000 0.759 172 L CB -0.463 41.190 42.059 -0.677 0.000 0.903 172 L HN 0.259 nan 8.230 nan 0.000 0.435 173 E N -0.053 120.177 120.200 0.051 0.000 2.015 173 E HA -0.168 4.183 4.350 0.001 0.000 0.191 173 E C 1.904 178.498 176.600 -0.011 0.000 0.991 173 E CA 1.166 57.603 56.400 0.063 0.000 0.802 173 E CB -0.024 29.709 29.700 0.055 0.000 0.759 173 E HN 0.439 nan 8.360 nan 0.000 0.447 174 N N -0.054 118.639 118.700 -0.011 0.000 2.309 174 N HA -0.065 4.675 4.740 0.001 0.000 0.182 174 N C 1.259 176.748 175.510 -0.035 0.000 1.018 174 N CA 1.152 54.221 53.050 0.032 0.000 0.876 174 N CB -0.044 38.533 38.487 0.150 0.000 0.972 174 N HN 0.138 nan 8.380 nan 0.000 0.434 175 G N 0.025 108.627 108.800 -0.330 0.000 3.936 175 G HA2 0.055 4.015 3.960 0.001 0.000 0.296 175 G HA3 0.055 4.015 3.960 0.001 0.000 0.296 175 G C 1.146 175.772 174.900 -0.458 0.000 1.121 175 G CA -0.381 44.313 45.100 -0.677 0.000 0.899 175 G HN 0.125 nan 8.290 nan 0.000 0.542 176 K N 0.746 121.018 120.400 -0.214 0.000 2.052 176 K HA -0.226 4.095 4.320 0.001 0.000 0.215 176 K C 2.118 178.667 176.600 -0.084 0.000 1.053 176 K CA 2.057 58.280 56.287 -0.108 0.000 0.934 176 K CB -0.031 32.455 32.500 -0.023 0.000 0.717 176 K HN 0.432 nan 8.250 nan 0.000 0.450 177 E N -0.873 119.291 120.200 -0.060 0.000 2.110 177 E HA -0.154 4.197 4.350 0.001 0.000 0.193 177 E C 1.967 178.538 176.600 -0.048 0.000 0.988 177 E CA 1.751 58.135 56.400 -0.027 0.000 0.804 177 E CB -0.030 29.670 29.700 -0.001 0.000 0.745 177 E HN 0.430 nan 8.360 nan 0.000 0.458 178 T N 1.068 115.567 114.554 -0.092 0.000 2.851 178 T HA -0.004 4.347 4.350 0.001 0.000 0.262 178 T C 1.969 176.575 174.700 -0.156 0.000 1.043 178 T CA 0.683 62.716 62.100 -0.112 0.000 1.140 178 T CB 0.019 68.876 68.868 -0.018 0.000 0.872 178 T HN 0.057 nan 8.240 nan 0.000 0.446 179 L N 0.082 121.191 121.223 -0.189 0.000 2.253 179 L HA 0.195 4.536 4.340 0.001 0.000 0.205 179 L C 1.284 178.178 176.870 0.039 0.000 1.078 179 L CA 0.656 55.431 54.840 -0.109 0.000 0.805 179 L CB -0.193 41.662 42.059 -0.340 0.000 0.963 179 L HN 0.126 nan 8.230 nan 0.000 0.459 180 Q N 1.883 121.682 119.800 -0.002 0.000 3.091 180 Q HA 0.230 4.571 4.340 0.001 0.000 0.301 180 Q C -0.473 175.605 176.000 0.131 0.000 1.337 180 Q CA -0.141 55.724 55.803 0.103 0.000 1.083 180 Q CB 0.296 29.086 28.738 0.088 0.000 1.477 180 Q HN 0.325 nan 8.270 nan 0.000 0.537 181 R N -1.451 119.162 120.500 0.188 0.000 2.680 181 R HA 0.620 4.960 4.340 0.001 0.000 0.269 181 R C -1.478 174.997 176.300 0.292 0.000 1.026 181 R CA -0.625 55.584 56.100 0.182 0.000 0.889 181 R CB 1.586 31.949 30.300 0.105 0.000 1.241 181 R HN -0.030 nan 8.270 nan 0.000 0.463 182 T N 1.439 116.146 114.554 0.255 0.000 2.928 182 T HA 0.332 4.683 4.350 0.001 0.000 0.296 182 T C -1.633 173.234 174.700 0.277 0.000 1.000 182 T CA -0.804 61.482 62.100 0.310 0.000 0.989 182 T CB 1.453 70.458 68.868 0.228 0.000 1.005 182 T HN 0.488 nan 8.240 nan 0.000 0.442 183 D N 2.468 123.071 120.400 0.339 0.000 2.414 183 D HA 0.511 5.152 4.640 0.001 0.000 0.232 183 D C 0.081 176.479 176.300 0.164 0.000 1.070 183 D CA -0.350 53.786 54.000 0.227 0.000 0.839 183 D CB 1.626 42.557 40.800 0.219 0.000 1.079 183 D HN 0.701 nan 8.370 nan 0.000 0.521 184 A N 4.214 127.091 122.820 0.096 0.000 2.498 184 A HA 0.370 4.690 4.320 0.001 0.000 0.239 184 A C -2.028 175.533 177.584 -0.039 0.000 1.068 184 A CA -0.818 51.212 52.037 -0.011 0.000 0.766 184 A CB -0.152 18.872 19.000 0.040 0.000 1.003 184 A HN 0.328 nan 8.150 nan 0.000 0.497 185 P HA 0.168 nan 4.420 nan 0.000 0.271 185 P C -0.939 176.390 177.300 0.048 0.000 1.216 185 P CA -0.026 63.079 63.100 0.009 0.000 0.776 185 P CB 0.594 32.186 31.700 -0.180 0.000 0.881 186 K N 1.705 122.177 120.400 0.120 0.000 2.253 186 K HA 0.372 4.693 4.320 0.001 0.000 0.277 186 K C 0.448 177.132 176.600 0.139 0.000 1.053 186 K CA -0.328 56.023 56.287 0.107 0.000 0.892 186 K CB 0.775 33.341 32.500 0.111 0.000 1.102 186 K HN 0.504 nan 8.250 nan 0.000 0.469 187 T N 0.300 114.914 114.554 0.099 0.000 2.885 187 T HA 0.507 4.858 4.350 0.001 0.000 0.285 187 T C -0.498 174.280 174.700 0.129 0.000 1.019 187 T CA -0.861 61.286 62.100 0.078 0.000 1.010 187 T CB 1.481 70.341 68.868 -0.013 0.000 1.022 187 T HN 0.783 nan 8.240 nan 0.000 0.466 188 H N 0.483 119.594 119.070 0.069 0.000 2.967 188 H HA 0.524 5.081 4.556 0.001 0.000 0.318 188 H C -1.890 173.504 175.328 0.110 0.000 1.375 188 H CA -1.320 54.746 56.048 0.031 0.000 1.132 188 H CB 1.226 30.999 29.762 0.018 0.000 1.848 188 H HN 0.666 nan 8.280 nan 0.000 0.524 189 M N 1.764 121.438 119.600 0.124 0.000 2.535 189 M HA 0.401 4.881 4.480 0.001 0.000 0.314 189 M C -0.248 176.358 176.300 0.511 0.000 1.153 189 M CA -0.809 54.618 55.300 0.212 0.000 0.924 189 M CB 2.534 35.075 32.600 -0.099 0.000 1.710 189 M HN 0.808 nan 8.290 nan 0.000 0.451 190 T N -2.613 112.337 114.554 0.660 0.000 2.950 190 T HA 0.532 4.883 4.350 0.001 0.000 0.288 190 T C -0.963 174.072 174.700 0.559 0.000 1.035 190 T CA -0.685 61.770 62.100 0.591 0.000 1.028 190 T CB 1.917 71.099 68.868 0.522 0.000 1.109 190 T HN 0.752 nan 8.240 nan 0.000 0.514 191 H N 0.863 119.974 119.070 0.069 0.000 2.840 191 H HA 0.341 4.898 4.556 0.001 0.000 0.340 191 H C -1.483 173.508 175.328 -0.563 0.000 1.004 191 H CA -0.488 55.423 56.048 -0.229 0.000 1.288 191 H CB 1.145 30.656 29.762 -0.418 0.000 1.607 191 H HN 0.760 nan 8.280 nan 0.000 0.522 192 H N 2.647 121.507 119.070 -0.349 0.000 2.782 192 H HA 0.324 4.881 4.556 0.001 0.000 0.347 192 H C -0.467 174.661 175.328 -0.335 0.000 1.038 192 H CA -0.466 55.451 56.048 -0.218 0.000 1.255 192 H CB 1.974 31.674 29.762 -0.104 0.000 1.623 192 H HN 0.735 nan 8.280 nan 0.000 0.525 193 A N 2.319 125.070 122.820 -0.114 0.000 2.488 193 A HA 0.249 4.570 4.320 0.001 0.000 0.249 193 A C 1.386 178.898 177.584 -0.119 0.000 1.083 193 A CA -0.035 51.917 52.037 -0.141 0.000 0.768 193 A CB 0.089 19.052 19.000 -0.062 0.000 1.017 193 A HN 0.582 nan 8.150 nan 0.000 0.496 194 V N 0.466 120.279 119.914 -0.169 0.000 3.471 194 V HA 0.264 4.385 4.120 0.001 0.000 0.258 194 V C 0.696 176.694 176.094 -0.160 0.000 1.192 194 V CA 1.173 63.385 62.300 -0.148 0.000 1.116 194 V CB -1.527 30.203 31.823 -0.156 0.000 0.792 194 V HN 1.154 nan 8.190 nan 0.000 0.459 195 S N 0.601 116.173 115.700 -0.214 0.000 2.800 195 S HA 0.314 4.785 4.470 0.001 0.000 0.293 195 S C 0.168 174.666 174.600 -0.170 0.000 1.209 195 S CA 0.177 58.254 58.200 -0.205 0.000 0.884 195 S CB 1.057 64.046 63.200 -0.352 0.000 1.244 195 S HN 0.331 nan 8.310 nan 0.000 0.540 196 D N 0.318 120.676 120.400 -0.071 0.000 2.371 196 D HA -0.092 4.548 4.640 0.001 0.000 0.221 196 D C 1.134 177.456 176.300 0.037 0.000 0.986 196 D CA 1.346 55.350 54.000 0.006 0.000 0.899 196 D CB -0.595 40.240 40.800 0.058 0.000 0.902 196 D HN 0.820 nan 8.370 nan 0.000 0.530 197 H N -1.729 117.322 119.070 -0.033 0.000 3.170 197 H HA 0.433 4.989 4.556 0.001 0.000 0.264 197 H C -0.297 174.999 175.328 -0.053 0.000 1.113 197 H CA -0.361 55.666 56.048 -0.035 0.000 1.194 197 H CB 0.579 30.325 29.762 -0.028 0.000 1.553 197 H HN 0.059 nan 8.280 nan 0.000 0.538 198 E N 0.717 120.703 120.200 -0.356 0.000 2.343 198 E HA 0.731 5.082 4.350 0.001 0.000 0.270 198 E C -1.322 175.119 176.600 -0.264 0.000 0.895 198 E CA -1.122 55.116 56.400 -0.270 0.000 0.767 198 E CB 2.941 32.462 29.700 -0.297 0.000 1.248 198 E HN 0.362 nan 8.360 nan 0.000 0.440 199 A N 1.213 123.857 122.820 -0.294 0.000 2.435 199 A HA 0.615 4.936 4.320 0.001 0.000 0.304 199 A C -0.728 176.600 177.584 -0.426 0.000 1.064 199 A CA -0.658 51.130 52.037 -0.415 0.000 0.727 199 A CB 1.732 20.374 19.000 -0.596 0.000 1.284 199 A HN 0.442 nan 8.150 nan 0.000 0.415 200 T N 2.800 117.119 114.554 -0.392 0.000 2.771 200 T HA 0.507 4.858 4.350 0.001 0.000 0.291 200 T C -0.211 174.296 174.700 -0.323 0.000 0.954 200 T CA 0.078 61.989 62.100 -0.315 0.000 1.045 200 T CB -0.006 68.748 68.868 -0.190 0.000 0.917 200 T HN 0.410 nan 8.240 nan 0.000 0.484 201 L N 3.940 124.973 121.223 -0.316 0.000 2.296 201 L HA 0.614 4.955 4.340 0.001 0.000 0.286 201 L C 0.380 177.330 176.870 0.132 0.000 1.023 201 L CA -0.811 53.991 54.840 -0.063 0.000 0.812 201 L CB 1.324 43.212 42.059 -0.284 0.000 1.223 201 L HN 0.439 nan 8.230 nan 0.000 0.421 202 R N 2.657 123.378 120.500 0.368 0.000 2.476 202 R HA 0.421 4.762 4.340 0.001 0.000 0.305 202 R C -1.361 175.170 176.300 0.386 0.000 0.965 202 R CA -0.445 55.810 56.100 0.259 0.000 0.867 202 R CB 1.787 31.996 30.300 -0.152 0.000 1.176 202 R HN 0.738 nan 8.270 nan 0.000 0.447 203 c N 6.397 125.222 118.600 0.375 0.000 2.285 203 c HA 0.521 5.092 4.570 0.001 0.000 0.335 203 c C -0.837 173.237 174.090 -0.028 0.000 1.267 203 c CA -0.556 55.817 56.329 0.073 0.000 1.762 203 c CB -0.638 41.691 42.510 -0.302 0.000 2.365 203 c HN 0.877 nan 8.230 nan 0.000 0.527 204 W N 4.156 125.367 121.300 -0.149 0.000 2.551 204 W HA 0.627 5.288 4.660 0.001 0.000 0.330 204 W C -0.048 176.419 176.519 -0.087 0.000 1.063 204 W CA -0.370 56.902 57.345 -0.123 0.000 1.222 204 W CB 1.555 30.711 29.460 -0.507 0.000 1.349 204 W HN 0.892 nan 8.180 nan 0.000 0.536 205 A N 4.201 127.238 122.820 0.361 0.000 2.343 205 A HA 0.871 5.192 4.320 0.001 0.000 0.308 205 A C -1.503 176.432 177.584 0.585 0.000 1.092 205 A CA -0.596 51.633 52.037 0.320 0.000 0.751 205 A CB 0.765 19.810 19.000 0.074 0.000 1.203 205 A HN 0.670 nan 8.150 nan 0.000 0.452 206 L N 1.042 122.550 121.223 0.475 0.000 2.354 206 L HA 0.557 4.898 4.340 0.001 0.000 0.264 206 L C 0.507 177.544 176.870 0.278 0.000 1.008 206 L CA -0.837 54.219 54.840 0.360 0.000 0.819 206 L CB 2.134 44.339 42.059 0.243 0.000 1.339 206 L HN 0.903 nan 8.230 nan 0.000 0.420 207 S N 0.934 116.684 115.700 0.083 0.000 3.698 207 S HA -0.203 4.268 4.470 0.001 0.000 0.338 207 S C -0.374 174.293 174.600 0.113 0.000 1.089 207 S CA 0.882 59.107 58.200 0.042 0.000 0.991 207 S CB -1.853 61.386 63.200 0.064 0.000 0.909 207 S HN 0.555 nan 8.310 nan 0.000 0.485 208 F N -1.001 119.016 119.950 0.112 0.000 2.483 208 F HA 0.884 5.412 4.527 0.001 0.000 0.329 208 F C -0.473 175.527 175.800 0.333 0.000 1.064 208 F CA -1.560 56.479 58.000 0.066 0.000 0.986 208 F CB 0.840 39.702 39.000 -0.230 0.000 1.218 208 F HN 0.073 nan 8.300 nan 0.000 0.484 209 Y N 2.720 123.290 120.300 0.451 0.000 2.436 209 Y HA 0.476 5.027 4.550 0.002 0.000 0.327 209 Y C -2.958 173.245 175.900 0.505 0.000 1.138 209 Y CA -2.293 56.099 58.100 0.485 0.000 1.042 209 Y CB 2.353 41.000 38.460 0.311 0.000 1.302 209 Y HN 0.535 nan 8.280 nan 0.000 0.439 210 P HA 0.223 nan 4.420 nan 0.000 0.279 210 P C -0.087 177.148 177.300 -0.108 0.000 1.282 210 P CA 0.373 63.021 63.100 -0.753 0.000 0.788 210 P CB 1.061 32.380 31.700 -0.636 0.000 1.139 211 A N -0.660 121.898 122.820 -0.436 0.000 1.969 211 A HA -0.129 4.192 4.320 0.001 0.000 0.218 211 A C 1.147 178.704 177.584 -0.044 0.000 1.169 211 A CA 1.147 52.905 52.037 -0.465 0.000 0.635 211 A CB -1.197 17.160 19.000 -1.071 0.000 0.810 211 A HN 0.604 nan 8.150 nan 0.000 0.445 212 E N -0.063 120.042 120.200 -0.158 0.000 2.493 212 E HA 0.357 4.708 4.350 0.001 0.000 0.255 212 E C -0.566 175.953 176.600 -0.135 0.000 0.999 212 E CA 0.480 56.785 56.400 -0.159 0.000 0.934 212 E CB -0.116 29.455 29.700 -0.216 0.000 0.940 212 E HN 0.418 nan 8.360 nan 0.000 0.473 213 I N 3.065 123.565 120.570 -0.117 0.000 2.908 213 I HA 0.335 4.505 4.170 0.001 0.000 0.300 213 I C -1.349 174.687 176.117 -0.135 0.000 1.385 213 I CA -0.364 60.839 61.300 -0.161 0.000 1.004 213 I CB 2.268 40.042 38.000 -0.378 0.000 1.309 213 I HN 0.445 nan 8.210 nan 0.000 0.449 214 T N 6.668 121.145 114.554 -0.128 0.000 2.812 214 T HA 0.604 4.954 4.350 0.001 0.000 0.282 214 T C -1.100 173.538 174.700 -0.104 0.000 0.990 214 T CA -0.387 61.654 62.100 -0.098 0.000 0.960 214 T CB 1.377 70.199 68.868 -0.078 0.000 0.948 214 T HN 0.183 nan 8.240 nan 0.000 0.438 215 L N 4.147 125.315 121.223 -0.093 0.000 2.325 215 L HA 0.697 5.038 4.340 0.001 0.000 0.281 215 L C 0.258 177.083 176.870 -0.074 0.000 1.004 215 L CA -0.260 54.516 54.840 -0.107 0.000 0.823 215 L CB 1.537 43.536 42.059 -0.099 0.000 1.236 215 L HN 0.899 nan 8.230 nan 0.000 0.415 216 T N -1.058 113.441 114.554 -0.091 0.000 2.916 216 T HA 0.538 4.888 4.350 0.001 0.000 0.298 216 T C -1.012 173.691 174.700 0.005 0.000 1.031 216 T CA -0.716 61.380 62.100 -0.006 0.000 0.993 216 T CB 0.805 69.668 68.868 -0.008 0.000 1.045 216 T HN 0.306 nan 8.240 nan 0.000 0.454 217 W N 1.489 122.875 121.300 0.144 0.000 2.417 217 W HA 0.569 5.230 4.660 0.001 0.000 0.317 217 W C 0.451 177.074 176.519 0.173 0.000 1.121 217 W CA -0.506 56.971 57.345 0.220 0.000 1.208 217 W CB 1.465 31.076 29.460 0.253 0.000 1.253 217 W HN 0.622 nan 8.180 nan 0.000 0.533 218 Q N 2.423 122.515 119.800 0.486 0.000 2.342 218 Q HA 0.459 4.799 4.340 0.001 0.000 0.267 218 Q C -0.603 175.492 176.000 0.158 0.000 1.038 218 Q CA -1.193 54.756 55.803 0.243 0.000 0.832 218 Q CB 2.515 31.333 28.738 0.133 0.000 1.323 218 Q HN 0.358 nan 8.270 nan 0.000 0.448 219 R N 2.212 122.672 120.500 -0.066 0.000 2.360 219 R HA 0.139 4.479 4.340 0.001 0.000 0.318 219 R C -0.991 175.207 176.300 -0.170 0.000 0.950 219 R CA -0.209 55.664 56.100 -0.378 0.000 0.837 219 R CB 0.598 30.562 30.300 -0.561 0.000 1.165 219 R HN 0.648 nan 8.270 nan 0.000 0.458 220 D N 3.740 124.067 120.400 -0.121 0.000 2.737 220 D HA -0.210 4.431 4.640 0.001 0.000 0.233 220 D C 0.830 177.124 176.300 -0.010 0.000 1.155 220 D CA 2.012 55.988 54.000 -0.039 0.000 0.667 220 D CB -0.965 39.809 40.800 -0.043 0.000 1.060 220 D HN 1.067 nan 8.370 nan 0.000 0.427 221 G N -0.855 107.953 108.800 0.012 0.000 2.217 221 G HA2 -0.326 3.635 3.960 0.001 0.000 0.246 221 G HA3 -0.326 3.635 3.960 0.001 0.000 0.246 221 G C 0.030 174.915 174.900 -0.025 0.000 0.990 221 G CA 0.302 45.402 45.100 0.001 0.000 0.627 221 G HN 0.488 nan 8.290 nan 0.000 0.522 222 E N 1.588 121.775 120.200 -0.022 0.000 2.227 222 E HA 0.395 4.745 4.350 0.001 0.000 0.282 222 E C -0.822 175.780 176.600 0.002 0.000 1.015 222 E CA -0.783 55.607 56.400 -0.016 0.000 0.823 222 E CB 0.866 30.557 29.700 -0.014 0.000 1.081 222 E HN 0.228 nan 8.360 nan 0.000 0.396 223 D N 2.656 123.056 120.400 -0.000 0.000 2.455 223 D HA -0.029 4.612 4.640 0.001 0.000 0.241 223 D C 0.209 176.552 176.300 0.071 0.000 1.138 223 D CA 0.443 54.463 54.000 0.033 0.000 0.877 223 D CB 0.615 41.422 40.800 0.011 0.000 1.187 223 D HN 0.212 nan 8.370 nan 0.000 0.451 224 Q N 1.398 121.280 119.800 0.136 0.000 2.465 224 Q HA 0.038 4.379 4.340 0.001 0.000 0.361 224 Q C 1.240 177.324 176.000 0.140 0.000 0.957 224 Q CA -0.107 55.788 55.803 0.153 0.000 1.065 224 Q CB 0.512 29.398 28.738 0.246 0.000 1.274 224 Q HN 0.513 nan 8.270 nan 0.000 0.421 225 T N 0.342 114.955 114.554 0.098 0.000 2.652 225 T HA -0.228 4.123 4.350 0.001 0.000 0.267 225 T C 1.508 176.248 174.700 0.066 0.000 1.039 225 T CA 1.775 63.923 62.100 0.079 0.000 1.153 225 T CB 0.325 69.222 68.868 0.047 0.000 0.863 225 T HN 0.395 nan 8.240 nan 0.000 0.428 226 Q N -0.094 119.738 119.800 0.053 0.000 2.369 226 Q HA -0.006 4.334 4.340 0.001 0.000 0.206 226 Q C 1.458 177.484 176.000 0.043 0.000 0.963 226 Q CA 1.111 56.938 55.803 0.041 0.000 0.894 226 Q CB 0.198 28.955 28.738 0.031 0.000 0.965 226 Q HN 0.578 nan 8.270 nan 0.000 0.475 227 D N -0.320 120.114 120.400 0.057 0.000 2.369 227 D HA 0.037 4.678 4.640 0.001 0.000 0.211 227 D C -0.253 176.075 176.300 0.046 0.000 1.077 227 D CA 0.318 54.345 54.000 0.045 0.000 0.842 227 D CB 0.637 41.467 40.800 0.049 0.000 0.947 227 D HN 0.047 nan 8.370 nan 0.000 0.509 228 T N 1.006 115.611 114.554 0.085 0.000 2.806 228 T HA 0.139 4.490 4.350 0.001 0.000 0.290 228 T C 0.145 174.905 174.700 0.100 0.000 0.966 228 T CA -0.380 61.795 62.100 0.125 0.000 1.060 228 T CB 2.245 71.248 68.868 0.224 0.000 0.927 228 T HN -0.039 nan 8.240 nan 0.000 0.485 229 E N 2.822 123.097 120.200 0.125 0.000 2.130 229 E HA 0.340 4.691 4.350 0.001 0.000 0.284 229 E C -1.231 175.409 176.600 0.067 0.000 1.018 229 E CA -0.683 55.781 56.400 0.105 0.000 0.817 229 E CB 0.450 30.258 29.700 0.180 0.000 1.078 229 E HN 0.284 nan 8.360 nan 0.000 0.396 230 L N 6.933 128.123 121.223 -0.054 0.000 2.316 230 L HA 0.277 4.618 4.340 0.001 0.000 0.280 230 L C -0.705 175.982 176.870 -0.306 0.000 1.006 230 L CA -0.823 53.938 54.840 -0.131 0.000 0.836 230 L CB 1.370 43.396 42.059 -0.055 0.000 1.221 230 L HN 0.399 nan 8.230 nan 0.000 0.418 231 V N 1.655 121.209 119.914 -0.600 0.000 2.834 231 V HA 0.512 4.633 4.120 0.001 0.000 0.301 231 V C 0.347 176.230 176.094 -0.352 0.000 1.066 231 V CA -0.824 61.107 62.300 -0.615 0.000 1.052 231 V CB 1.099 32.304 31.823 -1.031 0.000 1.021 231 V HN 0.842 nan 8.190 nan 0.000 0.480 232 E N 2.224 122.276 120.200 -0.246 0.000 2.414 232 E HA 0.142 4.492 4.350 0.001 0.000 0.263 232 E C 0.167 176.704 176.600 -0.105 0.000 1.000 232 E CA 0.308 56.620 56.400 -0.147 0.000 0.914 232 E CB 0.237 29.870 29.700 -0.111 0.000 0.948 232 E HN 0.930 nan 8.360 nan 0.000 0.444 233 T N 6.094 120.622 114.554 -0.044 0.000 2.908 233 T HA 0.097 4.448 4.350 0.001 0.000 0.301 233 T C 0.065 174.819 174.700 0.089 0.000 1.019 233 T CA 0.199 62.333 62.100 0.056 0.000 1.152 233 T CB -0.033 68.876 68.868 0.069 0.000 0.966 233 T HN 0.466 nan 8.240 nan 0.000 0.540 234 R N 3.314 123.913 120.500 0.166 0.000 2.750 234 R HA 0.595 4.936 4.340 0.001 0.000 0.281 234 R C -3.250 173.192 176.300 0.237 0.000 0.972 234 R CA -2.501 53.701 56.100 0.171 0.000 0.912 234 R CB 1.452 31.805 30.300 0.088 0.000 1.187 234 R HN 0.269 nan 8.270 nan 0.000 0.464 235 P HA 0.112 nan 4.420 nan 0.000 0.279 235 P C -0.124 177.082 177.300 -0.156 0.000 1.239 235 P CA -0.235 62.768 63.100 -0.161 0.000 0.789 235 P CB 1.696 33.332 31.700 -0.108 0.000 0.933 236 A N 2.754 125.417 122.820 -0.262 0.000 2.072 236 A HA 0.310 4.630 4.320 0.001 0.000 0.216 236 A C 1.644 179.156 177.584 -0.119 0.000 1.156 236 A CA 1.383 53.336 52.037 -0.140 0.000 0.701 236 A CB -1.192 17.725 19.000 -0.138 0.000 0.816 236 A HN 0.697 nan 8.150 nan 0.000 0.458 237 G N -0.064 108.638 108.800 -0.164 0.000 2.195 237 G HA2 -0.241 3.720 3.960 0.001 0.000 0.224 237 G HA3 -0.241 3.720 3.960 0.001 0.000 0.224 237 G C 0.256 175.086 174.900 -0.117 0.000 0.990 237 G CA 0.733 45.762 45.100 -0.117 0.000 0.639 237 G HN 0.811 nan 8.290 nan 0.000 0.514 238 D N -0.280 120.034 120.400 -0.142 0.000 2.462 238 D HA 0.449 5.089 4.640 0.001 0.000 0.221 238 D C 1.620 177.838 176.300 -0.136 0.000 1.173 238 D CA 0.348 54.280 54.000 -0.113 0.000 0.831 238 D CB -0.255 40.492 40.800 -0.088 0.000 1.001 238 D HN 1.539 nan 8.370 nan 0.000 0.499 239 G N 0.098 108.780 108.800 -0.196 0.000 2.157 239 G HA2 -0.257 3.704 3.960 0.001 0.000 0.248 239 G HA3 -0.257 3.704 3.960 0.001 0.000 0.248 239 G C 0.459 175.225 174.900 -0.224 0.000 0.979 239 G CA 0.612 45.592 45.100 -0.200 0.000 0.650 239 G HN 0.849 nan 8.290 nan 0.000 0.529 240 T N -2.114 112.254 114.554 -0.310 0.000 2.927 240 T HA 0.839 5.189 4.350 0.001 0.000 0.286 240 T C -0.266 174.012 174.700 -0.703 0.000 1.040 240 T CA -0.922 61.018 62.100 -0.267 0.000 1.010 240 T CB 2.352 71.151 68.868 -0.115 0.000 1.177 240 T HN 0.422 nan 8.240 nan 0.000 0.546 241 F N -0.233 119.453 119.950 -0.440 0.000 2.611 241 F HA 0.649 5.177 4.527 0.002 0.000 0.324 241 F C 0.322 175.544 175.800 -0.962 0.000 1.061 241 F CA -0.940 56.655 58.000 -0.675 0.000 0.954 241 F CB 2.428 41.018 39.000 -0.683 0.000 1.301 241 F HN 0.603 nan 8.300 nan 0.000 0.482 242 Q N 0.849 120.513 119.800 -0.227 0.000 2.495 242 Q HA 0.662 5.003 4.340 0.001 0.000 0.287 242 Q C -1.501 174.725 176.000 0.375 0.000 1.078 242 Q CA -1.355 54.537 55.803 0.148 0.000 0.793 242 Q CB 3.799 32.704 28.738 0.278 0.000 1.459 242 Q HN 0.500 nan 8.270 nan 0.000 0.422 243 K N 1.051 121.741 120.400 0.483 0.000 2.587 243 K HA 0.444 4.764 4.320 0.001 0.000 0.276 243 K C -2.013 174.663 176.600 0.127 0.000 0.956 243 K CA -0.603 55.810 56.287 0.211 0.000 0.857 243 K CB 1.942 34.576 32.500 0.224 0.000 1.431 243 K HN 0.770 nan 8.250 nan 0.000 0.420 244 W N 0.920 122.098 121.300 -0.204 0.000 3.031 244 W HA 0.824 5.485 4.660 0.002 0.000 0.337 244 W C -1.877 174.518 176.519 -0.207 0.000 1.187 244 W CA -1.067 56.033 57.345 -0.407 0.000 1.166 244 W CB 1.390 30.197 29.460 -1.088 0.000 1.437 244 W HN 0.669 nan 8.180 nan 0.000 0.551 245 A N 1.456 124.479 122.820 0.338 0.000 2.393 245 A HA 0.874 5.195 4.320 0.001 0.000 0.306 245 A C -1.334 176.679 177.584 0.715 0.000 1.050 245 A CA -0.579 51.722 52.037 0.441 0.000 0.724 245 A CB 1.338 20.504 19.000 0.277 0.000 1.248 245 A HN 1.249 nan 8.150 nan 0.000 0.424 246 A N 1.210 124.385 122.820 0.591 0.000 2.401 246 A HA 0.840 5.161 4.320 0.001 0.000 0.310 246 A C -0.404 177.159 177.584 -0.035 0.000 1.075 246 A CA -0.247 51.953 52.037 0.272 0.000 0.746 246 A CB 1.404 20.472 19.000 0.113 0.000 1.277 246 A HN 2.150 nan 8.150 nan 0.000 0.425 247 V N -0.515 119.142 119.914 -0.428 0.000 2.823 247 V HA 0.842 4.962 4.120 0.001 0.000 0.312 247 V C -0.588 175.234 176.094 -0.454 0.000 1.072 247 V CA -0.840 61.167 62.300 -0.489 0.000 0.937 247 V CB 1.394 32.757 31.823 -0.767 0.000 1.013 247 V HN 0.660 nan 8.190 nan 0.000 0.430 248 V N 3.706 123.424 119.914 -0.326 0.000 2.370 248 V HA 0.652 4.772 4.120 0.001 0.000 0.283 248 V C -0.128 175.778 176.094 -0.313 0.000 1.023 248 V CA -0.332 61.792 62.300 -0.293 0.000 0.857 248 V CB 1.434 33.150 31.823 -0.179 0.000 0.985 248 V HN 0.782 nan 8.190 nan 0.000 0.443 249 V N 6.908 126.601 119.914 -0.368 0.000 2.735 249 V HA 0.483 4.604 4.120 0.001 0.000 0.310 249 V C -2.503 173.472 176.094 -0.198 0.000 1.061 249 V CA -2.247 59.824 62.300 -0.382 0.000 0.913 249 V CB 2.874 34.255 31.823 -0.736 0.000 1.005 249 V HN 0.702 nan 8.190 nan 0.000 0.428 250 P HA 0.158 nan 4.420 nan 0.000 0.271 250 P C -0.391 176.889 177.300 -0.034 0.000 1.220 250 P CA 0.080 63.169 63.100 -0.019 0.000 0.768 250 P CB 0.380 32.103 31.700 0.038 0.000 0.848 251 S N 2.656 118.336 115.700 -0.035 0.000 2.575 251 S HA 0.265 4.736 4.470 0.001 0.000 0.295 251 S C 1.593 176.192 174.600 -0.001 0.000 1.267 251 S CA 1.254 59.440 58.200 -0.025 0.000 1.074 251 S CB -0.671 62.523 63.200 -0.011 0.000 0.829 251 S HN 0.904 nan 8.310 nan 0.000 0.497 252 G N 3.030 111.824 108.800 -0.009 0.000 2.238 252 G HA2 -0.217 3.744 3.960 0.001 0.000 0.217 252 G HA3 -0.217 3.744 3.960 0.001 0.000 0.217 252 G C 0.448 175.365 174.900 0.029 0.000 0.996 252 G CA 0.034 45.137 45.100 0.005 0.000 0.632 252 G HN 0.626 nan 8.290 nan 0.000 0.503 253 Q N 0.074 119.904 119.800 0.050 0.000 2.246 253 Q HA 0.282 4.623 4.340 0.001 0.000 0.202 253 Q C 1.770 177.899 176.000 0.215 0.000 0.883 253 Q CA 0.310 56.192 55.803 0.131 0.000 0.952 253 Q CB 0.221 29.077 28.738 0.198 0.000 1.078 253 Q HN 0.626 nan 8.270 nan 0.000 0.493 254 E N 0.829 121.075 120.200 0.077 0.000 2.085 254 E HA -0.242 4.109 4.350 0.001 0.000 0.194 254 E C 1.501 178.276 176.600 0.292 0.000 0.994 254 E CA 1.282 57.691 56.400 0.015 0.000 0.801 254 E CB 0.089 29.578 29.700 -0.351 0.000 0.743 254 E HN 0.278 nan 8.360 nan 0.000 0.453 255 Q N -0.034 119.908 119.800 0.237 0.000 2.364 255 Q HA -0.011 4.330 4.340 0.001 0.000 0.207 255 Q C 1.697 177.845 176.000 0.247 0.000 0.970 255 Q CA 0.804 56.769 55.803 0.269 0.000 0.888 255 Q CB 0.034 28.873 28.738 0.169 0.000 0.951 255 Q HN 0.185 nan 8.270 nan 0.000 0.469 256 R N -0.917 119.712 120.500 0.215 0.000 2.189 256 R HA -0.031 4.309 4.340 0.001 0.000 0.223 256 R C -0.134 176.191 176.300 0.042 0.000 1.092 256 R CA 0.574 56.717 56.100 0.071 0.000 0.989 256 R CB 0.110 30.367 30.300 -0.072 0.000 0.876 256 R HN 0.234 nan 8.270 nan 0.000 0.457 257 Y N 0.670 121.157 120.300 0.311 0.000 2.328 257 Y HA 0.176 4.727 4.550 0.001 0.000 0.337 257 Y C 0.474 176.732 175.900 0.596 0.000 1.008 257 Y CA -0.468 57.906 58.100 0.455 0.000 1.129 257 Y CB 1.791 40.489 38.460 0.397 0.000 1.185 257 Y HN -0.091 nan 8.280 nan 0.000 0.476 258 T N -0.324 114.618 114.554 0.647 0.000 2.900 258 T HA 0.498 4.849 4.350 0.001 0.000 0.295 258 T C -1.037 173.705 174.700 0.070 0.000 1.044 258 T CA -0.887 61.386 62.100 0.288 0.000 0.995 258 T CB 1.272 70.191 68.868 0.085 0.000 1.072 258 T HN 0.727 nan 8.240 nan 0.000 0.473 259 c N 3.369 121.677 118.600 -0.486 0.000 2.355 259 c HA 0.661 5.232 4.570 0.001 0.000 0.332 259 c C -0.565 173.199 174.090 -0.542 0.000 1.255 259 c CA -0.331 55.534 56.329 -0.774 0.000 1.792 259 c CB -0.496 41.345 42.510 -1.114 0.000 2.300 259 c HN 1.016 nan 8.230 nan 0.000 0.515 260 H N 4.104 122.985 119.070 -0.316 0.000 2.609 260 H HA 0.538 5.094 4.556 0.001 0.000 0.344 260 H C -1.005 174.215 175.328 -0.180 0.000 1.040 260 H CA -0.436 55.501 56.048 -0.186 0.000 1.216 260 H CB 1.890 31.583 29.762 -0.115 0.000 1.529 260 H HN 0.493 nan 8.280 nan 0.000 0.519 261 V N 3.957 123.829 119.914 -0.069 0.000 2.487 261 V HA 0.227 4.348 4.120 0.001 0.000 0.298 261 V C -0.394 175.663 176.094 -0.061 0.000 1.028 261 V CA -0.741 61.501 62.300 -0.097 0.000 0.860 261 V CB 1.966 33.709 31.823 -0.133 0.000 0.991 261 V HN 0.742 nan 8.190 nan 0.000 0.427 262 Q N 3.954 123.715 119.800 -0.064 0.000 2.330 262 Q HA 0.625 4.966 4.340 0.001 0.000 0.269 262 Q C -1.096 174.886 176.000 -0.030 0.000 1.022 262 Q CA -0.576 55.201 55.803 -0.043 0.000 0.796 262 Q CB 2.620 31.327 28.738 -0.051 0.000 1.271 262 Q HN 0.822 nan 8.270 nan 0.000 0.450 263 H N 1.114 120.110 119.070 -0.123 0.000 3.079 263 H HA 0.043 4.600 4.556 0.002 0.000 0.356 263 H C -0.114 175.171 175.328 -0.072 0.000 1.221 263 H CA -0.228 55.740 56.048 -0.132 0.000 1.185 263 H CB 1.794 31.448 29.762 -0.180 0.000 1.882 263 H HN 0.896 nan 8.280 nan 0.000 0.543 264 E N 1.645 121.621 120.200 -0.374 0.000 2.265 264 E HA -0.051 4.300 4.350 0.001 0.000 0.196 264 E C 1.437 178.076 176.600 0.065 0.000 0.996 264 E CA 1.099 57.412 56.400 -0.146 0.000 0.832 264 E CB -0.097 29.474 29.700 -0.214 0.000 0.756 264 E HN 0.644 nan 8.360 nan 0.000 0.491 265 G N 1.341 110.348 108.800 0.344 0.000 2.534 265 G HA2 -0.027 3.933 3.960 0.001 0.000 0.217 265 G HA3 -0.027 3.933 3.960 0.001 0.000 0.217 265 G C 0.648 175.643 174.900 0.157 0.000 1.128 265 G CA -0.045 45.224 45.100 0.282 0.000 0.784 265 G HN 0.108 nan 8.290 nan 0.000 0.542 266 L N 1.514 122.820 121.223 0.139 0.000 2.319 266 L HA 0.220 4.561 4.340 0.001 0.000 0.280 266 L C -0.825 176.070 176.870 0.041 0.000 1.099 266 L CA -1.678 53.200 54.840 0.063 0.000 0.828 266 L CB 1.544 43.626 42.059 0.038 0.000 1.150 266 L HN -0.027 nan 8.230 nan 0.000 0.442 267 P HA -0.089 nan 4.420 nan 0.000 0.219 267 P C -0.112 177.194 177.300 0.011 0.000 1.146 267 P CA 1.325 64.437 63.100 0.020 0.000 0.808 267 P CB 0.369 32.080 31.700 0.018 0.000 0.779 268 K N -1.080 119.324 120.400 0.007 0.000 2.532 268 K HA 0.442 4.762 4.320 0.001 0.000 0.265 268 K C -2.917 173.682 176.600 -0.002 0.000 0.948 268 K CA -2.299 53.989 56.287 0.001 0.000 0.842 268 K CB 1.895 34.395 32.500 -0.000 0.000 1.392 268 K HN -0.260 nan 8.250 nan 0.000 0.436 269 P HA 0.077 nan 4.420 nan 0.000 0.266 269 P C -0.795 176.496 177.300 -0.016 0.000 1.195 269 P CA -0.001 63.096 63.100 -0.005 0.000 0.768 269 P CB 0.477 32.182 31.700 0.009 0.000 0.838 270 L N 2.414 123.613 121.223 -0.041 0.000 2.325 270 L HA 0.404 4.745 4.340 0.001 0.000 0.279 270 L C 0.428 177.212 176.870 -0.144 0.000 1.054 270 L CA -0.223 54.570 54.840 -0.079 0.000 0.804 270 L CB 1.391 43.397 42.059 -0.089 0.000 1.200 270 L HN 0.311 nan 8.230 nan 0.000 0.436 271 T N 3.680 118.119 114.554 -0.191 0.000 2.807 271 T HA 0.629 4.980 4.350 0.001 0.000 0.279 271 T C -0.536 173.981 174.700 -0.304 0.000 0.993 271 T CA -0.463 61.414 62.100 -0.373 0.000 0.970 271 T CB 1.526 70.185 68.868 -0.348 0.000 0.950 271 T HN 0.119 nan 8.240 nan 0.000 0.441 272 L N 3.257 124.257 121.223 -0.373 0.000 2.346 272 L HA 0.688 5.029 4.340 0.001 0.000 0.274 272 L C 0.347 177.015 176.870 -0.338 0.000 1.007 272 L CA -0.532 54.116 54.840 -0.321 0.000 0.818 272 L CB 1.660 43.519 42.059 -0.334 0.000 1.284 272 L HN 0.471 nan 8.230 nan 0.000 0.424 273 R N 0.922 121.241 120.500 -0.302 0.000 2.836 273 R HA 0.323 4.664 4.340 0.001 0.000 0.269 273 R C -0.858 175.292 176.300 -0.250 0.000 1.010 273 R CA -0.595 55.389 56.100 -0.194 0.000 0.930 273 R CB 1.404 31.670 30.300 -0.056 0.000 1.218 273 R HN 0.584 nan 8.270 nan 0.000 0.473 274 W N 1.356 122.724 121.300 0.113 0.000 3.305 274 W HA 0.134 4.795 4.660 0.001 0.000 0.392 274 W C 0.174 176.725 176.519 0.054 0.000 1.121 274 W CA -0.004 57.401 57.345 0.099 0.000 1.909 274 W CB 0.596 30.138 29.460 0.136 0.000 1.065 274 W HN 0.528 nan 8.180 nan 0.000 0.714 275 E N 0.000 120.317 120.200 0.194 0.000 2.725 275 E HA 0.000 4.351 4.350 0.001 0.000 0.291 275 E CA 0.000 56.476 56.400 0.127 0.000 0.976 275 E CB 0.000 29.773 29.700 0.121 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440