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 1a9b_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.870 174.900 -0.051 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N 0.127 115.783 115.700 -0.073 0.000 2.383 2 S HA 0.210 4.680 4.470 0.000 0.000 0.227 2 S C 0.967 175.302 174.600 -0.441 0.000 1.026 2 S CA 1.178 59.249 58.200 -0.214 0.000 0.981 2 S CB -0.196 62.922 63.200 -0.137 0.000 0.818 2 S HN 0.568 nan 8.310 nan 0.000 0.472 3 H N -0.216 118.874 119.070 0.033 0.000 2.933 3 H HA 0.689 5.245 4.556 0.000 0.000 0.310 3 H C -0.923 174.438 175.328 0.056 0.000 1.351 3 H CA -0.217 55.860 56.048 0.048 0.000 1.137 3 H CB 1.650 31.436 29.762 0.039 0.000 1.853 3 H HN 0.429 nan 8.280 nan 0.000 0.539 4 S N 0.303 116.145 115.700 0.237 0.000 2.578 4 S HA 0.492 4.962 4.470 0.000 0.000 0.272 4 S C -1.191 173.520 174.600 0.185 0.000 1.145 4 S CA -0.965 57.334 58.200 0.163 0.000 0.835 4 S CB 2.267 65.527 63.200 0.100 0.000 1.104 4 S HN 0.581 nan 8.310 nan 0.000 0.458 5 M N 1.919 121.624 119.600 0.175 0.000 2.395 5 M HA 0.701 5.181 4.480 0.000 0.000 0.307 5 M C -1.559 174.805 176.300 0.107 0.000 1.091 5 M CA -0.359 55.067 55.300 0.210 0.000 0.919 5 M CB 1.603 34.379 32.600 0.292 0.000 1.662 5 M HN 0.831 nan 8.290 nan 0.000 0.440 6 R N 3.040 123.542 120.500 0.004 0.000 2.740 6 R HA 0.512 4.853 4.340 0.000 0.000 0.273 6 R C -2.124 173.863 176.300 -0.521 0.000 0.998 6 R CA -0.623 55.319 56.100 -0.264 0.000 0.900 6 R CB 2.127 32.236 30.300 -0.320 0.000 1.223 6 R HN 0.754 nan 8.270 nan 0.000 0.466 7 Y N 0.413 120.253 120.300 -0.767 0.000 2.499 7 Y HA 0.539 5.089 4.550 0.000 0.000 0.347 7 Y C -0.508 174.944 175.900 -0.748 0.000 0.987 7 Y CA -0.700 57.063 58.100 -0.561 0.000 1.044 7 Y CB 1.948 40.070 38.460 -0.563 0.000 1.245 7 Y HN 0.365 nan 8.280 nan 0.000 0.461 8 F N 2.437 122.573 119.950 0.310 0.000 2.496 8 F HA 0.421 4.949 4.527 0.001 0.000 0.341 8 F C -1.122 174.890 175.800 0.353 0.000 1.134 8 F CA -1.161 56.998 58.000 0.263 0.000 0.968 8 F CB 0.702 39.781 39.000 0.133 0.000 1.205 8 F HN 0.287 nan 8.300 nan 0.000 0.436 9 Y N 1.125 121.545 120.300 0.200 0.000 2.334 9 Y HA 0.615 5.165 4.550 0.000 0.000 0.328 9 Y C 0.313 176.236 175.900 0.038 0.000 1.130 9 Y CA -1.563 56.545 58.100 0.015 0.000 1.163 9 Y CB 2.017 40.574 38.460 0.162 0.000 1.207 9 Y HN 0.384 nan 8.280 nan 0.000 0.471 10 T N 2.449 116.992 114.554 -0.018 0.000 3.066 10 T HA 0.653 5.003 4.350 0.000 0.000 0.318 10 T C -0.945 173.790 174.700 0.059 0.000 0.979 10 T CA -0.697 61.438 62.100 0.059 0.000 1.025 10 T CB 0.625 69.501 68.868 0.012 0.000 1.002 10 T HN 0.675 nan 8.240 nan 0.000 0.453 11 A N 4.500 127.455 122.820 0.224 0.000 2.291 11 A HA 0.852 5.172 4.320 0.000 0.000 0.311 11 A C -0.355 177.373 177.584 0.239 0.000 1.224 11 A CA -0.722 51.493 52.037 0.296 0.000 0.821 11 A CB 0.825 20.088 19.000 0.438 0.000 1.172 11 A HN 0.837 nan 8.150 nan 0.000 0.494 12 M N 3.325 123.028 119.600 0.172 0.000 2.465 12 M HA 0.512 4.992 4.480 0.000 0.000 0.316 12 M C -0.239 176.132 176.300 0.118 0.000 1.121 12 M CA -0.424 54.957 55.300 0.135 0.000 0.934 12 M CB 1.976 34.621 32.600 0.076 0.000 1.692 12 M HN 0.712 nan 8.290 nan 0.000 0.444 13 S N 4.241 120.013 115.700 0.120 0.000 2.513 13 S HA 0.499 4.969 4.470 0.000 0.000 0.276 13 S C -0.407 174.223 174.600 0.050 0.000 1.254 13 S CA -0.775 57.484 58.200 0.098 0.000 1.053 13 S CB 0.836 64.118 63.200 0.138 0.000 0.958 13 S HN 0.850 nan 8.310 nan 0.000 0.491 14 R N 2.565 123.089 120.500 0.040 0.000 3.050 14 R HA 0.306 4.647 4.340 0.000 0.000 0.275 14 R C -2.606 173.703 176.300 0.014 0.000 1.373 14 R CA -1.898 54.212 56.100 0.016 0.000 1.612 14 R CB 0.452 30.760 30.300 0.014 0.000 1.218 14 R HN 0.571 nan 8.270 nan 0.000 0.621 15 P HA -0.084 nan 4.420 nan 0.000 0.263 15 P C 0.793 178.096 177.300 0.005 0.000 1.195 15 P CA 1.142 64.251 63.100 0.013 0.000 0.762 15 P CB 1.122 32.829 31.700 0.011 0.000 0.799 16 G N 4.224 113.028 108.800 0.008 0.000 2.284 16 G HA2 -0.349 3.611 3.960 0.000 0.000 0.261 16 G HA3 -0.349 3.611 3.960 0.000 0.000 0.261 16 G C 1.239 176.139 174.900 0.001 0.000 0.997 16 G CA 0.462 45.564 45.100 0.003 0.000 0.621 16 G HN 0.544 nan 8.290 nan 0.000 0.534 17 R N -0.080 120.421 120.500 0.001 0.000 2.167 17 R HA 0.506 4.847 4.340 0.000 0.000 0.201 17 R C 1.412 177.714 176.300 0.003 0.000 1.024 17 R CA 1.156 57.255 56.100 -0.001 0.000 1.053 17 R CB 0.532 30.829 30.300 -0.005 0.000 0.987 17 R HN 0.968 nan 8.270 nan 0.000 0.493 18 G N -0.302 108.503 108.800 0.009 0.000 2.325 18 G HA2 0.073 4.034 3.960 0.000 0.000 0.295 18 G HA3 0.073 4.034 3.960 0.000 0.000 0.295 18 G C -1.561 173.352 174.900 0.022 0.000 1.274 18 G CA -0.931 44.176 45.100 0.013 0.000 0.857 18 G HN 0.048 nan 8.290 nan 0.000 0.499 19 E N 0.551 120.767 120.200 0.027 0.000 2.392 19 E HA 0.380 4.730 4.350 0.000 0.000 0.256 19 E C -2.260 174.371 176.600 0.052 0.000 1.145 19 E CA -1.163 55.260 56.400 0.038 0.000 0.929 19 E CB 0.616 30.340 29.700 0.039 0.000 0.998 19 E HN 0.129 nan 8.360 nan 0.000 0.442 20 P HA -0.040 nan 4.420 nan 0.000 0.263 20 P C -0.882 176.485 177.300 0.110 0.000 1.195 20 P CA 0.427 63.584 63.100 0.095 0.000 0.762 20 P CB 0.433 32.200 31.700 0.112 0.000 0.799 21 R N 3.657 124.219 120.500 0.103 0.000 2.357 21 R HA 0.434 4.774 4.340 0.000 0.000 0.296 21 R C -1.181 175.224 176.300 0.175 0.000 1.052 21 R CA -0.430 55.729 56.100 0.099 0.000 0.988 21 R CB 0.230 30.554 30.300 0.039 0.000 1.025 21 R HN 0.336 nan 8.270 nan 0.000 0.469 22 F N 6.001 125.940 119.950 -0.018 0.000 2.507 22 F HA 0.508 5.035 4.527 0.000 0.000 0.328 22 F C -1.264 174.487 175.800 -0.082 0.000 1.136 22 F CA -0.857 57.104 58.000 -0.064 0.000 0.930 22 F CB 0.965 39.931 39.000 -0.056 0.000 1.166 22 F HN 0.331 nan 8.300 nan 0.000 0.436 23 I N 5.329 125.491 120.570 -0.681 0.000 2.545 23 I HA 0.766 4.937 4.170 0.000 0.000 0.292 23 I C -0.839 174.741 176.117 -0.895 0.000 1.040 23 I CA -1.030 59.896 61.300 -0.624 0.000 1.068 23 I CB 2.026 39.844 38.000 -0.304 0.000 1.251 23 I HN 0.750 nan 8.210 nan 0.000 0.424 24 A N 5.635 127.977 122.820 -0.796 0.000 2.422 24 A HA 0.851 5.171 4.320 0.000 0.000 0.302 24 A C -0.947 176.453 177.584 -0.306 0.000 1.041 24 A CA -0.587 51.025 52.037 -0.709 0.000 0.708 24 A CB 1.791 19.962 19.000 -1.381 0.000 1.257 24 A HN 0.583 nan 8.150 nan 0.000 0.414 25 V N -0.295 119.616 119.914 -0.005 0.000 2.823 25 V HA 1.001 5.121 4.120 0.000 0.000 0.312 25 V C 0.162 176.330 176.094 0.123 0.000 1.072 25 V CA -0.145 62.184 62.300 0.048 0.000 0.937 25 V CB 1.527 33.445 31.823 0.159 0.000 1.013 25 V HN 1.497 nan 8.190 nan 0.000 0.430 26 G N 1.759 110.400 108.800 -0.265 0.000 2.452 26 G HA2 0.718 4.678 3.960 0.000 0.000 0.324 26 G HA3 0.718 4.678 3.960 0.000 0.000 0.324 26 G C -1.943 172.610 174.900 -0.578 0.000 1.214 26 G CA -0.626 44.065 45.100 -0.683 0.000 0.947 26 G HN 0.680 nan 8.290 nan 0.000 0.478 27 Y N -0.084 120.164 120.300 -0.088 0.000 2.545 27 Y HA 0.580 5.130 4.550 0.000 0.000 0.348 27 Y C -0.303 175.897 175.900 0.500 0.000 1.002 27 Y CA -0.833 57.474 58.100 0.347 0.000 1.039 27 Y CB 3.053 41.709 38.460 0.327 0.000 1.271 27 Y HN 0.378 nan 8.280 nan 0.000 0.467 28 V N 3.835 124.134 119.914 0.642 0.000 2.462 28 V HA 0.298 4.418 4.120 0.000 0.000 0.288 28 V C -0.481 175.862 176.094 0.415 0.000 1.020 28 V CA -0.883 61.660 62.300 0.405 0.000 0.857 28 V CB 0.781 32.721 31.823 0.195 0.000 1.013 28 V HN 1.002 nan 8.190 nan 0.000 0.431 29 D N 3.491 124.108 120.400 0.360 0.000 3.798 29 D HA -0.243 4.397 4.640 0.000 0.000 0.150 29 D C 0.425 176.964 176.300 0.398 0.000 0.953 29 D CA 1.812 56.017 54.000 0.341 0.000 1.089 29 D CB -0.200 40.837 40.800 0.394 0.000 0.535 29 D HN 0.778 nan 8.370 nan 0.000 0.563 30 D N 0.270 120.921 120.400 0.420 0.000 2.460 30 D HA 0.242 4.882 4.640 0.000 0.000 0.229 30 D C -0.564 176.171 176.300 0.724 0.000 1.170 30 D CA 0.432 54.723 54.000 0.485 0.000 0.827 30 D CB 0.344 41.306 40.800 0.269 0.000 0.973 30 D HN 0.012 nan 8.370 nan 0.000 0.496 31 T N 0.417 115.375 114.554 0.673 0.000 2.812 31 T HA 0.226 4.577 4.350 0.000 0.000 0.282 31 T C -0.514 174.378 174.700 0.319 0.000 0.990 31 T CA -0.755 61.655 62.100 0.515 0.000 0.960 31 T CB 2.235 71.426 68.868 0.537 0.000 0.948 31 T HN -0.009 nan 8.240 nan 0.000 0.438 32 Q N 2.225 121.978 119.800 -0.077 0.000 2.260 32 Q HA 0.460 4.800 4.340 0.000 0.000 0.242 32 Q C -0.390 175.518 176.000 -0.154 0.000 0.932 32 Q CA -0.448 55.017 55.803 -0.563 0.000 0.891 32 Q CB 0.470 28.744 28.738 -0.773 0.000 1.222 32 Q HN 0.806 nan 8.270 nan 0.000 0.453 33 F N 1.147 120.873 119.950 -0.372 0.000 2.912 33 F HA 0.312 4.840 4.527 0.000 0.000 0.357 33 F C -0.613 175.068 175.800 -0.197 0.000 1.003 33 F CA -0.321 57.425 58.000 -0.424 0.000 1.132 33 F CB 0.235 38.788 39.000 -0.744 0.000 1.055 33 F HN 0.230 nan 8.300 nan 0.000 0.572 34 V N -0.407 119.179 119.914 -0.547 0.000 3.181 34 V HA 0.771 4.891 4.120 0.000 0.000 0.308 34 V C -1.007 174.990 176.094 -0.162 0.000 1.214 34 V CA -1.172 61.014 62.300 -0.190 0.000 1.053 34 V CB 2.047 33.843 31.823 -0.045 0.000 1.069 34 V HN 0.489 nan 8.190 nan 0.000 0.441 35 R N 1.185 121.669 120.500 -0.027 0.000 2.594 35 R HA 0.662 5.002 4.340 0.000 0.000 0.265 35 R C -2.708 173.590 176.300 -0.004 0.000 1.070 35 R CA -0.509 55.546 56.100 -0.074 0.000 0.909 35 R CB 2.395 32.625 30.300 -0.116 0.000 1.243 35 R HN 0.911 nan 8.270 nan 0.000 0.455 36 F N 3.530 123.299 119.950 -0.302 0.000 2.557 36 F HA 0.395 4.922 4.527 0.000 0.000 0.316 36 F C -1.486 174.115 175.800 -0.331 0.000 1.141 36 F CA -0.602 57.217 58.000 -0.302 0.000 0.922 36 F CB 1.854 40.522 39.000 -0.553 0.000 1.194 36 F HN 0.473 nan 8.300 nan 0.000 0.443 37 D N 3.731 123.648 120.400 -0.805 0.000 2.421 37 D HA 0.119 4.759 4.640 0.000 0.000 0.254 37 D C 0.445 176.349 176.300 -0.659 0.000 1.238 37 D CA 0.013 53.692 54.000 -0.535 0.000 0.919 37 D CB 1.824 42.422 40.800 -0.336 0.000 1.152 37 D HN 0.624 nan 8.370 nan 0.000 0.552 38 S N 2.248 117.704 115.700 -0.407 0.000 2.537 38 S HA -0.169 4.302 4.470 0.000 0.000 0.240 38 S C 0.937 175.471 174.600 -0.110 0.000 0.981 38 S CA 0.507 58.607 58.200 -0.166 0.000 0.948 38 S CB 0.120 63.470 63.200 0.250 0.000 0.759 38 S HN 0.390 nan 8.310 nan 0.000 0.531 39 D N 1.225 121.546 120.400 -0.132 0.000 2.525 39 D HA 0.578 5.218 4.640 0.000 0.000 0.229 39 D C 0.334 176.567 176.300 -0.113 0.000 1.202 39 D CA -0.070 53.878 54.000 -0.087 0.000 0.828 39 D CB 0.257 41.022 40.800 -0.058 0.000 1.008 39 D HN 0.537 nan 8.370 nan 0.000 0.493 40 A N -0.442 122.281 122.820 -0.163 0.000 2.263 40 A HA 0.725 5.045 4.320 0.000 0.000 0.318 40 A C 1.628 179.148 177.584 -0.108 0.000 1.111 40 A CA 0.066 52.013 52.037 -0.150 0.000 0.901 40 A CB 0.508 19.383 19.000 -0.209 0.000 1.280 40 A HN 0.166 nan 8.150 nan 0.000 0.503 41 A N 0.134 122.900 122.820 -0.091 0.000 1.873 41 A HA 0.060 4.380 4.320 0.000 0.000 0.218 41 A C 1.194 178.746 177.584 -0.052 0.000 1.193 41 A CA 2.279 54.278 52.037 -0.063 0.000 0.629 41 A CB -0.843 18.122 19.000 -0.058 0.000 0.826 41 A HN 1.812 nan 8.150 nan 0.000 0.447 42 S N -0.992 114.671 115.700 -0.062 0.000 2.652 42 S HA 0.534 5.005 4.470 0.000 0.000 0.252 42 S C -3.098 171.470 174.600 -0.053 0.000 1.219 42 S CA -1.507 56.672 58.200 -0.035 0.000 1.151 42 S CB 1.244 64.434 63.200 -0.017 0.000 1.080 42 S HN 0.060 nan 8.310 nan 0.000 0.481 43 P HA 0.049 nan 4.420 nan 0.000 0.242 43 P C -0.277 177.071 177.300 0.080 0.000 1.116 43 P CA 0.673 63.699 63.100 -0.123 0.000 0.954 43 P CB -0.244 31.483 31.700 0.046 0.000 0.908 44 R N 0.484 120.985 120.500 0.002 0.000 2.643 44 R HA 0.602 4.943 4.340 0.000 0.000 0.269 44 R C -0.959 175.475 176.300 0.222 0.000 1.037 44 R CA -0.927 55.303 56.100 0.217 0.000 0.894 44 R CB 0.708 31.076 30.300 0.113 0.000 1.238 44 R HN 0.080 nan 8.270 nan 0.000 0.459 45 T N 0.973 115.796 114.554 0.449 0.000 2.901 45 T HA 0.165 4.515 4.350 0.000 0.000 0.301 45 T C -0.576 174.213 174.700 0.149 0.000 1.012 45 T CA -0.035 62.329 62.100 0.440 0.000 1.135 45 T CB 0.442 69.708 68.868 0.663 0.000 0.936 45 T HN 0.636 nan 8.240 nan 0.000 0.539 46 E N 5.211 125.415 120.200 0.006 0.000 2.256 46 E HA 0.428 4.778 4.350 0.000 0.000 0.267 46 E C -2.507 173.956 176.600 -0.228 0.000 0.892 46 E CA -2.335 53.920 56.400 -0.242 0.000 0.775 46 E CB 1.958 31.544 29.700 -0.190 0.000 1.207 46 E HN 0.502 nan 8.360 nan 0.000 0.420 47 P HA 0.188 nan 4.420 nan 0.000 0.278 47 P C -0.272 176.935 177.300 -0.155 0.000 1.238 47 P CA -0.410 62.580 63.100 -0.184 0.000 0.794 47 P CB 1.111 32.661 31.700 -0.250 0.000 0.955 48 R N 0.678 121.093 120.500 -0.141 0.000 2.549 48 R HA 0.515 4.855 4.340 0.000 0.000 0.361 48 R C -0.110 176.059 176.300 -0.219 0.000 0.969 48 R CA -0.284 55.713 56.100 -0.172 0.000 1.158 48 R CB 0.724 30.914 30.300 -0.183 0.000 1.456 48 R HN 0.579 nan 8.270 nan 0.000 0.540 49 A N 0.755 123.388 122.820 -0.313 0.000 2.459 49 A HA 0.579 4.899 4.320 0.000 0.000 0.296 49 A C -2.360 174.932 177.584 -0.487 0.000 1.039 49 A CA -1.132 50.598 52.037 -0.513 0.000 0.698 49 A CB 1.960 20.337 19.000 -1.037 0.000 1.261 49 A HN -0.187 nan 8.150 nan 0.000 0.405 50 P HA -0.165 nan 4.420 nan 0.000 0.216 50 P C 1.373 178.644 177.300 -0.049 0.000 1.150 50 P CA 1.858 64.886 63.100 -0.120 0.000 0.843 50 P CB -0.018 31.669 31.700 -0.021 0.000 0.787 51 W N -1.592 119.711 121.300 0.005 0.000 2.699 51 W HA 0.076 4.736 4.660 0.000 0.000 0.249 51 W C 1.182 177.701 176.519 0.000 0.000 1.280 51 W CA 0.023 57.363 57.345 -0.007 0.000 1.345 51 W CB -1.214 28.221 29.460 -0.041 0.000 1.128 51 W HN -0.056 nan 8.180 nan 0.000 0.642 52 I N 1.420 121.889 120.570 -0.167 0.000 3.427 52 I HA -0.040 4.130 4.170 0.000 0.000 0.288 52 I C 2.345 178.574 176.117 0.188 0.000 1.249 52 I CA 0.809 62.085 61.300 -0.039 0.000 1.421 52 I CB -0.278 37.642 38.000 -0.133 0.000 1.086 52 I HN -0.203 nan 8.210 nan 0.000 0.448 53 E N 0.687 120.974 120.200 0.144 0.000 2.160 53 E HA -0.281 4.069 4.350 0.000 0.000 0.195 53 E C 1.757 178.487 176.600 0.217 0.000 0.991 53 E CA 1.334 57.854 56.400 0.199 0.000 0.810 53 E CB -0.212 29.529 29.700 0.069 0.000 0.742 53 E HN 0.740 nan 8.360 nan 0.000 0.466 54 Q N 0.962 120.855 119.800 0.154 0.000 2.541 54 Q HA -0.028 4.312 4.340 0.000 0.000 0.215 54 Q C 0.110 176.173 176.000 0.105 0.000 0.977 54 Q CA 0.492 56.369 55.803 0.125 0.000 0.934 54 Q CB 0.081 28.883 28.738 0.107 0.000 0.988 54 Q HN -0.029 nan 8.270 nan 0.000 0.521 55 E N 1.437 121.691 120.200 0.089 0.000 2.343 55 E HA 0.276 4.626 4.350 0.000 0.000 0.269 55 E C 0.130 176.794 176.600 0.106 0.000 1.047 55 E CA 0.090 56.448 56.400 -0.069 0.000 0.874 55 E CB 1.091 30.409 29.700 -0.636 0.000 1.033 55 E HN 0.365 nan 8.360 nan 0.000 0.409 56 G N 2.081 110.930 108.800 0.083 0.000 2.606 56 G HA2 0.142 4.102 3.960 0.000 0.000 0.252 56 G HA3 0.142 4.102 3.960 0.000 0.000 0.252 56 G C -1.673 173.374 174.900 0.245 0.000 1.206 56 G CA -0.958 44.240 45.100 0.164 0.000 0.861 56 G HN 0.295 nan 8.290 nan 0.000 0.561 57 P HA -0.094 nan 4.420 nan 0.000 0.221 57 P C 1.650 179.117 177.300 0.278 0.000 1.145 57 P CA 0.658 63.988 63.100 0.382 0.000 0.795 57 P CB 0.346 32.192 31.700 0.243 0.000 0.775 58 E N -0.856 119.456 120.200 0.186 0.000 2.058 58 E HA -0.228 4.122 4.350 0.000 0.000 0.194 58 E C 1.880 178.546 176.600 0.110 0.000 0.997 58 E CA 1.438 57.919 56.400 0.136 0.000 0.801 58 E CB -0.915 28.859 29.700 0.124 0.000 0.746 58 E HN 0.258 nan 8.360 nan 0.000 0.450 59 Y N -0.254 119.992 120.300 -0.089 0.000 2.081 59 Y HA -0.275 4.275 4.550 0.000 0.000 0.280 59 Y C 2.199 177.922 175.900 -0.295 0.000 1.163 59 Y CA 2.587 60.529 58.100 -0.264 0.000 1.135 59 Y CB -0.810 37.365 38.460 -0.474 0.000 0.970 59 Y HN 0.074 nan 8.280 nan 0.000 0.498 60 W N 0.612 122.056 121.300 0.242 0.000 2.358 60 W HA -0.150 4.511 4.660 0.000 0.000 0.303 60 W C 2.125 178.662 176.519 0.031 0.000 1.208 60 W CA 1.238 58.658 57.345 0.125 0.000 1.274 60 W CB -0.644 28.920 29.460 0.174 0.000 1.138 60 W HN 0.092 nan 8.180 nan 0.000 0.515 61 D N -0.354 120.180 120.400 0.224 0.000 2.097 61 D HA -0.181 4.459 4.640 0.000 0.000 0.195 61 D C 2.202 178.508 176.300 0.011 0.000 0.989 61 D CA 1.419 55.492 54.000 0.123 0.000 0.827 61 D CB -0.288 40.578 40.800 0.109 0.000 0.966 61 D HN -0.073 nan 8.370 nan 0.000 0.456 62 R N 0.548 121.009 120.500 -0.066 0.000 2.073 62 R HA -0.104 4.237 4.340 0.000 0.000 0.234 62 R C 1.894 178.023 176.300 -0.284 0.000 1.134 62 R CA 1.089 57.096 56.100 -0.156 0.000 0.952 62 R CB -0.201 30.000 30.300 -0.166 0.000 0.850 62 R HN 0.286 nan 8.270 nan 0.000 0.433 63 N N -0.473 117.998 118.700 -0.381 0.000 2.043 63 N HA -0.147 4.594 4.740 0.000 0.000 0.193 63 N C 1.604 176.853 175.510 -0.434 0.000 1.037 63 N CA 2.157 54.873 53.050 -0.556 0.000 0.851 63 N CB -0.301 37.930 38.487 -0.427 0.000 1.027 63 N HN 0.249 nan 8.380 nan 0.000 0.422 64 T N 2.032 116.554 114.554 -0.052 0.000 2.699 64 T HA -0.149 4.201 4.350 0.000 0.000 0.268 64 T C 1.873 176.547 174.700 -0.043 0.000 1.036 64 T CA 1.177 63.349 62.100 0.119 0.000 1.147 64 T CB -0.162 68.851 68.868 0.242 0.000 0.862 64 T HN 0.251 nan 8.240 nan 0.000 0.446 65 Q N 0.661 120.405 119.800 -0.092 0.000 2.046 65 Q HA 0.103 4.443 4.340 0.000 0.000 0.200 65 Q C 2.493 178.379 176.000 -0.190 0.000 0.975 65 Q CA 1.099 56.843 55.803 -0.098 0.000 0.836 65 Q CB -0.803 27.890 28.738 -0.076 0.000 0.896 65 Q HN 0.534 nan 8.270 nan 0.000 0.428 66 I N 0.110 120.486 120.570 -0.323 0.000 2.194 66 I HA -0.271 3.899 4.170 0.000 0.000 0.246 66 I C 1.882 177.790 176.117 -0.350 0.000 1.093 66 I CA 1.183 62.253 61.300 -0.383 0.000 1.355 66 I CB -0.327 37.332 38.000 -0.569 0.000 1.046 66 I HN 0.041 nan 8.210 nan 0.000 0.413 67 F N 1.092 120.782 119.950 -0.433 0.000 2.259 67 F HA -0.091 4.436 4.527 0.001 0.000 0.298 67 F C 2.407 177.857 175.800 -0.582 0.000 1.088 67 F CA 1.001 58.575 58.000 -0.711 0.000 1.358 67 F CB -0.825 37.187 39.000 -1.648 0.000 1.040 67 F HN -0.070 nan 8.300 nan 0.000 0.505 68 K N -0.523 119.759 120.400 -0.197 0.000 2.211 68 K HA -0.098 4.222 4.320 0.000 0.000 0.203 68 K C 1.922 178.509 176.600 -0.022 0.000 1.050 68 K CA 1.652 57.954 56.287 0.024 0.000 0.945 68 K CB -0.277 32.276 32.500 0.089 0.000 0.732 68 K HN 0.197 nan 8.250 nan 0.000 0.451 69 T N 0.939 115.447 114.554 -0.075 0.000 2.770 69 T HA -0.049 4.301 4.350 0.000 0.000 0.258 69 T C 1.444 176.088 174.700 -0.093 0.000 1.039 69 T CA 1.062 63.119 62.100 -0.072 0.000 1.143 69 T CB -0.244 68.575 68.868 -0.082 0.000 0.866 69 T HN 0.155 nan 8.240 nan 0.000 0.428 70 N N 0.965 119.594 118.700 -0.117 0.000 2.137 70 N HA -0.094 4.646 4.740 0.000 0.000 0.190 70 N C 1.992 177.234 175.510 -0.446 0.000 1.017 70 N CA 1.194 54.155 53.050 -0.149 0.000 0.859 70 N CB -0.871 37.593 38.487 -0.039 0.000 1.002 70 N HN 0.274 nan 8.380 nan 0.000 0.428 71 T N -0.078 114.163 114.554 -0.521 0.000 2.833 71 T HA -0.124 4.226 4.350 0.000 0.000 0.269 71 T C 1.726 176.323 174.700 -0.171 0.000 1.054 71 T CA 1.240 63.047 62.100 -0.488 0.000 1.135 71 T CB 0.032 68.929 68.868 0.048 0.000 0.869 71 T HN 0.095 nan 8.240 nan 0.000 0.466 72 Q N 0.096 119.842 119.800 -0.089 0.000 2.123 72 Q HA 0.060 4.400 4.340 0.000 0.000 0.196 72 Q C 2.539 178.521 176.000 -0.030 0.000 0.958 72 Q CA 1.535 57.319 55.803 -0.031 0.000 0.841 72 Q CB -0.623 28.103 28.738 -0.020 0.000 0.915 72 Q HN 0.512 nan 8.270 nan 0.000 0.455 73 T N -0.249 114.280 114.554 -0.043 0.000 2.699 73 T HA -0.196 4.154 4.350 0.000 0.000 0.268 73 T C 1.314 175.965 174.700 -0.081 0.000 1.036 73 T CA 1.588 63.652 62.100 -0.060 0.000 1.147 73 T CB -0.524 68.302 68.868 -0.070 0.000 0.862 73 T HN 0.260 nan 8.240 nan 0.000 0.446 74 Y N 1.177 121.384 120.300 -0.155 0.000 2.274 74 Y HA -0.030 4.520 4.550 0.000 0.000 0.290 74 Y C 2.737 178.607 175.900 -0.051 0.000 1.145 74 Y CA 0.765 58.808 58.100 -0.095 0.000 1.203 74 Y CB -0.272 38.093 38.460 -0.157 0.000 0.984 74 Y HN -0.040 nan 8.280 nan 0.000 0.533 75 R N 0.661 121.206 120.500 0.076 0.000 2.096 75 R HA -0.185 4.155 4.340 0.000 0.000 0.240 75 R C 2.071 178.373 176.300 0.003 0.000 1.139 75 R CA 1.996 58.124 56.100 0.047 0.000 0.952 75 R CB -0.455 29.862 30.300 0.028 0.000 0.854 75 R HN 0.449 nan 8.270 nan 0.000 0.436 76 E N -0.677 119.505 120.200 -0.029 0.000 2.031 76 E HA -0.161 4.190 4.350 0.000 0.000 0.193 76 E C 2.038 178.574 176.600 -0.106 0.000 0.994 76 E CA 1.617 57.980 56.400 -0.062 0.000 0.800 76 E CB -0.151 29.512 29.700 -0.062 0.000 0.752 76 E HN 0.230 nan 8.360 nan 0.000 0.447 77 S N 1.347 116.969 115.700 -0.130 0.000 2.380 77 S HA -0.207 4.263 4.470 0.000 0.000 0.229 77 S C 2.069 176.539 174.600 -0.217 0.000 1.043 77 S CA 1.054 59.137 58.200 -0.193 0.000 1.038 77 S CB -0.366 62.684 63.200 -0.251 0.000 0.872 77 S HN 0.181 nan 8.310 nan 0.000 0.456 78 L N 0.818 121.979 121.223 -0.103 0.000 2.012 78 L HA -0.157 4.183 4.340 0.000 0.000 0.210 78 L C 2.844 179.637 176.870 -0.128 0.000 1.073 78 L CA 1.498 56.298 54.840 -0.067 0.000 0.748 78 L CB -0.389 41.709 42.059 0.065 0.000 0.891 78 L HN 0.275 nan 8.230 nan 0.000 0.431 79 R N 0.126 120.560 120.500 -0.110 0.000 2.073 79 R HA -0.179 4.161 4.340 0.000 0.000 0.234 79 R C 2.076 178.239 176.300 -0.228 0.000 1.134 79 R CA 1.914 57.942 56.100 -0.119 0.000 0.952 79 R CB -0.164 30.087 30.300 -0.081 0.000 0.850 79 R HN 0.384 nan 8.270 nan 0.000 0.433 80 N N 0.792 119.300 118.700 -0.321 0.000 2.149 80 N HA -0.171 4.569 4.740 0.000 0.000 0.188 80 N C 1.792 176.736 175.510 -0.942 0.000 1.019 80 N CA 1.201 53.911 53.050 -0.567 0.000 0.857 80 N CB -0.285 37.875 38.487 -0.546 0.000 0.997 80 N HN 0.261 nan 8.380 nan 0.000 0.426 81 L N 0.393 121.181 121.223 -0.724 0.000 2.056 81 L HA -0.054 4.287 4.340 0.000 0.000 0.207 81 L C 2.348 179.067 176.870 -0.252 0.000 1.078 81 L CA 0.935 55.392 54.840 -0.638 0.000 0.749 81 L CB -0.232 41.279 42.059 -0.913 0.000 0.901 81 L HN 0.146 nan 8.230 nan 0.000 0.433 82 R N -0.086 120.275 120.500 -0.232 0.000 2.091 82 R HA -0.137 4.203 4.340 0.000 0.000 0.238 82 R C 2.346 178.616 176.300 -0.050 0.000 1.136 82 R CA 1.312 57.337 56.100 -0.125 0.000 0.959 82 R CB -0.782 29.453 30.300 -0.107 0.000 0.856 82 R HN 0.441 nan 8.270 nan 0.000 0.437 83 G N 0.747 109.465 108.800 -0.136 0.000 2.545 83 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 83 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 83 G C 0.908 175.835 174.900 0.045 0.000 1.218 83 G CA 0.932 45.988 45.100 -0.072 0.000 0.787 83 G HN 0.203 nan 8.290 nan 0.000 0.571 84 Y N 0.302 120.557 120.300 -0.076 0.000 2.062 84 Y HA -0.183 4.367 4.550 0.000 0.000 0.276 84 Y C 2.536 178.321 175.900 -0.191 0.000 1.189 84 Y CA 0.839 58.836 58.100 -0.171 0.000 1.130 84 Y CB -1.344 36.945 38.460 -0.285 0.000 0.959 84 Y HN 0.353 nan 8.280 nan 0.000 0.499 85 Y N -0.350 120.040 120.300 0.150 0.000 2.529 85 Y HA 0.047 4.597 4.550 0.000 0.000 0.290 85 Y C 1.136 177.072 175.900 0.060 0.000 1.177 85 Y CA 0.266 58.429 58.100 0.106 0.000 1.305 85 Y CB -0.396 38.139 38.460 0.124 0.000 1.047 85 Y HN 0.189 nan 8.280 nan 0.000 0.522 86 N N 1.057 119.852 118.700 0.157 0.000 2.741 86 N HA -0.231 4.510 4.740 0.000 0.000 0.250 86 N C -0.668 174.898 175.510 0.094 0.000 1.115 86 N CA 0.694 53.803 53.050 0.099 0.000 0.724 86 N CB -0.947 37.589 38.487 0.083 0.000 1.090 86 N HN 0.528 nan 8.380 nan 0.000 0.558 87 Q N 0.194 120.051 119.800 0.094 0.000 2.340 87 Q HA 0.302 4.642 4.340 0.000 0.000 0.249 87 Q C 0.428 176.473 176.000 0.075 0.000 0.957 87 Q CA 0.074 55.923 55.803 0.076 0.000 0.882 87 Q CB 1.074 29.801 28.738 -0.018 0.000 1.235 87 Q HN 0.214 nan 8.270 nan 0.000 0.439 88 S N 0.866 116.627 115.700 0.102 0.000 2.592 88 S HA 0.030 4.500 4.470 0.000 0.000 0.271 88 S C 0.204 174.869 174.600 0.108 0.000 1.326 88 S CA -0.642 57.609 58.200 0.085 0.000 1.024 88 S CB 0.567 63.809 63.200 0.070 0.000 0.921 88 S HN 0.473 nan 8.310 nan 0.000 0.527 89 E N 2.408 122.652 120.200 0.074 0.000 2.424 89 E HA 0.237 4.587 4.350 0.000 0.000 0.237 89 E C 0.450 177.087 176.600 0.063 0.000 1.381 89 E CA 0.090 56.534 56.400 0.073 0.000 1.587 89 E CB -0.207 29.520 29.700 0.045 0.000 1.398 89 E HN 0.579 nan 8.360 nan 0.000 0.439 90 A N -0.360 122.501 122.820 0.068 0.000 2.653 90 A HA 0.419 4.739 4.320 0.000 0.000 0.248 90 A C 0.946 178.536 177.584 0.009 0.000 1.211 90 A CA 0.237 52.295 52.037 0.034 0.000 0.991 90 A CB 0.819 19.834 19.000 0.026 0.000 1.252 90 A HN 0.219 nan 8.150 nan 0.000 0.593 91 G N -0.339 108.469 108.800 0.014 0.000 2.453 91 G HA2 0.501 4.461 3.960 0.000 0.000 0.323 91 G HA3 0.501 4.461 3.960 0.000 0.000 0.323 91 G C -0.421 174.285 174.900 -0.323 0.000 1.198 91 G CA -0.212 44.813 45.100 -0.126 0.000 0.959 91 G HN 0.068 nan 8.290 nan 0.000 0.482 92 S N 0.311 115.778 115.700 -0.387 0.000 2.592 92 S HA 0.500 4.970 4.470 0.000 0.000 0.271 92 S C -0.504 173.647 174.600 -0.748 0.000 1.326 92 S CA -0.251 57.727 58.200 -0.369 0.000 1.024 92 S CB 0.393 63.482 63.200 -0.186 0.000 0.921 92 S HN 0.555 nan 8.310 nan 0.000 0.527 93 H N 0.779 119.854 119.070 0.007 0.000 2.996 93 H HA 0.459 5.015 4.556 0.000 0.000 0.368 93 H C -1.013 174.359 175.328 0.074 0.000 1.185 93 H CA -0.525 55.517 56.048 -0.010 0.000 1.160 93 H CB 1.112 30.946 29.762 0.120 0.000 1.820 93 H HN 0.403 nan 8.280 nan 0.000 0.547 94 I N 3.365 124.024 120.570 0.149 0.000 2.498 94 I HA 0.332 4.502 4.170 0.000 0.000 0.290 94 I C -0.146 176.158 176.117 0.312 0.000 1.032 94 I CA -0.577 60.836 61.300 0.189 0.000 1.073 94 I CB 2.230 40.284 38.000 0.089 0.000 1.251 94 I HN 0.273 nan 8.210 nan 0.000 0.426 95 I N 5.896 126.675 120.570 0.348 0.000 2.330 95 I HA 0.326 4.496 4.170 0.000 0.000 0.289 95 I C -0.446 175.892 176.117 0.369 0.000 1.001 95 I CA -0.384 61.143 61.300 0.378 0.000 1.193 95 I CB 1.337 39.566 38.000 0.382 0.000 1.345 95 I HN 0.528 nan 8.210 nan 0.000 0.461 96 Q N 6.322 126.325 119.800 0.338 0.000 2.333 96 Q HA 0.618 4.958 4.340 0.000 0.000 0.267 96 Q C -0.778 175.448 176.000 0.378 0.000 1.012 96 Q CA -0.828 55.172 55.803 0.328 0.000 0.824 96 Q CB 3.237 32.126 28.738 0.251 0.000 1.290 96 Q HN 0.490 nan 8.270 nan 0.000 0.449 97 R N 2.623 123.373 120.500 0.418 0.000 2.744 97 R HA 0.671 5.011 4.340 0.000 0.000 0.279 97 R C -1.501 175.001 176.300 0.337 0.000 0.977 97 R CA -0.585 55.750 56.100 0.391 0.000 0.906 97 R CB 1.446 31.992 30.300 0.411 0.000 1.197 97 R HN 0.754 nan 8.270 nan 0.000 0.463 98 M N 2.868 122.638 119.600 0.284 0.000 2.183 98 M HA 0.427 4.907 4.480 0.000 0.000 0.277 98 M C -1.787 174.613 176.300 0.167 0.000 0.995 98 M CA -0.937 54.423 55.300 0.099 0.000 0.969 98 M CB 1.764 34.466 32.600 0.170 0.000 1.659 98 M HN 0.554 nan 8.290 nan 0.000 0.462 99 Y N 0.349 120.624 120.300 -0.042 0.000 2.605 99 Y HA 1.060 5.610 4.550 0.000 0.000 0.343 99 Y C -0.418 175.559 175.900 0.128 0.000 1.036 99 Y CA -0.699 57.453 58.100 0.087 0.000 1.065 99 Y CB 1.733 40.246 38.460 0.089 0.000 1.288 99 Y HN 1.114 nan 8.280 nan 0.000 0.481 100 G N -0.607 108.374 108.800 0.302 0.000 2.325 100 G HA2 0.445 4.406 3.960 0.000 0.000 0.297 100 G HA3 0.445 4.406 3.960 0.000 0.000 0.297 100 G C -1.787 173.280 174.900 0.277 0.000 1.448 100 G CA -0.568 44.665 45.100 0.221 0.000 0.838 100 G HN 1.454 nan 8.290 nan 0.000 0.579 101 c N -0.128 118.603 118.600 0.220 0.000 2.456 101 c HA 0.843 5.414 4.570 0.000 0.000 0.325 101 c C -0.874 173.310 174.090 0.157 0.000 1.217 101 c CA -1.381 55.064 56.329 0.194 0.000 1.687 101 c CB 1.456 44.037 42.510 0.118 0.000 2.270 101 c HN 0.611 nan 8.230 nan 0.000 0.499 102 D N 2.290 122.792 120.400 0.170 0.000 2.274 102 D HA 0.459 5.099 4.640 0.000 0.000 0.239 102 D C -0.361 175.999 176.300 0.100 0.000 1.104 102 D CA 0.030 54.106 54.000 0.126 0.000 0.840 102 D CB 1.651 42.540 40.800 0.148 0.000 1.100 102 D HN 0.593 nan 8.370 nan 0.000 0.477 103 L N 2.229 123.510 121.223 0.096 0.000 2.331 103 L HA 0.543 4.883 4.340 0.000 0.000 0.278 103 L C 0.547 177.451 176.870 0.057 0.000 1.106 103 L CA 0.100 54.987 54.840 0.079 0.000 0.824 103 L CB 1.120 43.243 42.059 0.106 0.000 1.142 103 L HN 0.386 nan 8.230 nan 0.000 0.443 104 G N 3.998 112.821 108.800 0.038 0.000 2.489 104 G HA2 0.507 4.467 3.960 0.000 0.000 0.327 104 G HA3 0.507 4.467 3.960 0.000 0.000 0.327 104 G C -2.129 172.780 174.900 0.015 0.000 1.189 104 G CA -0.919 44.194 45.100 0.021 0.000 0.962 104 G HN 0.562 nan 8.290 nan 0.000 0.486 105 P HA -0.152 nan 4.420 nan 0.000 0.220 105 P C 0.683 177.984 177.300 0.003 0.000 1.144 105 P CA 1.518 64.619 63.100 0.002 0.000 0.800 105 P CB 0.064 31.762 31.700 -0.005 0.000 0.772 106 D N -1.502 118.900 120.400 0.003 0.000 2.378 106 D HA 0.048 4.688 4.640 0.000 0.000 0.227 106 D C 1.681 177.980 176.300 -0.002 0.000 1.012 106 D CA 0.960 54.959 54.000 -0.001 0.000 0.905 106 D CB -0.925 39.874 40.800 -0.001 0.000 0.895 106 D HN 0.293 nan 8.370 nan 0.000 0.532 107 G N 0.699 109.500 108.800 0.002 0.000 2.458 107 G HA2 -0.410 3.550 3.960 0.000 0.000 0.237 107 G HA3 -0.410 3.550 3.960 0.000 0.000 0.237 107 G C 0.679 175.577 174.900 -0.004 0.000 1.113 107 G CA 0.425 45.524 45.100 -0.002 0.000 0.655 107 G HN 0.763 nan 8.290 nan 0.000 0.513 108 R N 0.189 120.686 120.500 -0.004 0.000 2.517 108 R HA 0.760 5.101 4.340 0.000 0.000 0.250 108 R C 0.549 176.852 176.300 0.006 0.000 1.213 108 R CA -0.658 55.439 56.100 -0.005 0.000 1.146 108 R CB 0.394 30.689 30.300 -0.009 0.000 1.279 108 R HN 0.553 nan 8.270 nan 0.000 0.597 109 L N 0.976 122.202 121.223 0.005 0.000 2.490 109 L HA 0.021 4.361 4.340 0.000 0.000 0.274 109 L C 0.407 177.291 176.870 0.023 0.000 1.201 109 L CA 0.243 55.094 54.840 0.018 0.000 0.869 109 L CB 0.853 42.917 42.059 0.009 0.000 1.123 109 L HN 0.768 nan 8.230 nan 0.000 0.484 110 L N 4.355 125.603 121.223 0.042 0.000 2.515 110 L HA 0.425 4.765 4.340 0.000 0.000 0.223 110 L C 0.353 177.251 176.870 0.047 0.000 1.079 110 L CA 0.510 55.374 54.840 0.040 0.000 0.857 110 L CB -0.158 41.930 42.059 0.048 0.000 1.050 110 L HN 0.784 nan 8.230 nan 0.000 0.476 111 R N -1.343 119.200 120.500 0.072 0.000 2.764 111 R HA 0.466 4.806 4.340 0.000 0.000 0.250 111 R C -0.760 175.586 176.300 0.076 0.000 1.122 111 R CA 0.023 56.148 56.100 0.042 0.000 1.022 111 R CB 0.764 31.110 30.300 0.078 0.000 1.266 111 R HN 0.129 nan 8.270 nan 0.000 0.454 112 G N 2.214 110.988 108.800 -0.043 0.000 2.420 112 G HA2 0.435 4.395 3.960 0.000 0.000 0.284 112 G HA3 0.435 4.395 3.960 0.000 0.000 0.284 112 G C -0.918 173.897 174.900 -0.142 0.000 1.177 112 G CA -0.115 44.995 45.100 0.016 0.000 0.841 112 G HN 0.519 nan 8.290 nan 0.000 0.527 113 H N 0.452 119.593 119.070 0.118 0.000 2.759 113 H HA 0.367 4.924 4.556 0.000 0.000 0.354 113 H C -1.579 173.865 175.328 0.194 0.000 1.074 113 H CA -0.508 55.620 56.048 0.132 0.000 1.226 113 H CB 2.861 32.696 29.762 0.121 0.000 1.648 113 H HN 0.580 nan 8.280 nan 0.000 0.529 114 D N 2.811 123.375 120.400 0.274 0.000 2.318 114 D HA 0.134 4.774 4.640 0.000 0.000 0.233 114 D C -1.188 175.310 176.300 0.329 0.000 1.348 114 D CA -0.304 53.883 54.000 0.312 0.000 0.983 114 D CB 0.998 41.962 40.800 0.273 0.000 1.416 114 D HN 0.397 nan 8.370 nan 0.000 0.558 115 Q N 1.268 121.263 119.800 0.325 0.000 2.331 115 Q HA 0.642 4.982 4.340 0.000 0.000 0.267 115 Q C -1.024 175.177 176.000 0.336 0.000 1.006 115 Q CA -0.824 55.167 55.803 0.313 0.000 0.818 115 Q CB 2.350 31.249 28.738 0.269 0.000 1.276 115 Q HN 0.253 nan 8.270 nan 0.000 0.450 116 S N 1.097 117.010 115.700 0.356 0.000 2.532 116 S HA 0.906 5.376 4.470 0.000 0.000 0.301 116 S C -1.397 173.416 174.600 0.356 0.000 1.083 116 S CA -0.330 58.095 58.200 0.375 0.000 1.025 116 S CB 1.213 64.668 63.200 0.425 0.000 1.056 116 S HN 0.670 nan 8.310 nan 0.000 0.494 117 A N 2.584 125.608 122.820 0.341 0.000 2.527 117 A HA 0.803 5.123 4.320 0.000 0.000 0.293 117 A C -2.128 175.652 177.584 0.326 0.000 1.117 117 A CA -0.514 51.716 52.037 0.322 0.000 0.723 117 A CB 1.395 20.544 19.000 0.249 0.000 1.313 117 A HN 0.900 nan 8.150 nan 0.000 0.411 118 Y N 0.719 121.081 120.300 0.105 0.000 2.354 118 Y HA 0.448 4.998 4.550 0.000 0.000 0.330 118 Y C -0.450 175.445 175.900 -0.007 0.000 1.011 118 Y CA -1.099 56.996 58.100 -0.008 0.000 1.099 118 Y CB 1.306 39.664 38.460 -0.170 0.000 1.179 118 Y HN 0.883 nan 8.280 nan 0.000 0.442 119 D N 4.375 124.564 120.400 -0.351 0.000 2.751 119 D HA -0.185 4.455 4.640 0.000 0.000 0.233 119 D C 1.257 177.470 176.300 -0.145 0.000 1.149 119 D CA 2.142 55.930 54.000 -0.354 0.000 0.682 119 D CB -1.116 39.319 40.800 -0.609 0.000 1.068 119 D HN 1.284 nan 8.370 nan 0.000 0.429 120 G N -1.130 107.649 108.800 -0.035 0.000 2.320 120 G HA2 -0.359 3.602 3.960 0.000 0.000 0.242 120 G HA3 -0.359 3.602 3.960 0.000 0.000 0.242 120 G C 0.427 175.354 174.900 0.045 0.000 1.033 120 G CA 0.691 45.797 45.100 0.009 0.000 0.620 120 G HN 0.489 nan 8.290 nan 0.000 0.517 121 K N 1.083 121.511 120.400 0.046 0.000 2.087 121 K HA 0.464 4.784 4.320 0.000 0.000 0.255 121 K C -0.702 176.002 176.600 0.174 0.000 0.988 121 K CA -0.752 55.592 56.287 0.094 0.000 0.915 121 K CB 0.868 33.415 32.500 0.079 0.000 1.043 121 K HN 0.176 nan 8.250 nan 0.000 0.457 122 D N 0.661 121.166 120.400 0.175 0.000 2.455 122 D HA -0.043 4.597 4.640 0.000 0.000 0.241 122 D C -0.038 176.438 176.300 0.294 0.000 1.138 122 D CA 0.644 54.772 54.000 0.214 0.000 0.877 122 D CB 0.388 41.283 40.800 0.159 0.000 1.187 122 D HN 0.410 nan 8.370 nan 0.000 0.451 123 Y N 2.563 122.958 120.300 0.159 0.000 2.583 123 Y HA 0.453 5.003 4.550 0.000 0.000 0.270 123 Y C -0.111 175.832 175.900 0.072 0.000 1.113 123 Y CA 0.020 58.203 58.100 0.138 0.000 1.307 123 Y CB 0.524 39.073 38.460 0.149 0.000 1.369 123 Y HN 0.415 nan 8.280 nan 0.000 0.506 124 I N 0.547 121.175 120.570 0.096 0.000 2.827 124 I HA 0.665 4.835 4.170 0.000 0.000 0.298 124 I C -1.873 174.398 176.117 0.256 0.000 1.235 124 I CA -1.022 60.291 61.300 0.023 0.000 1.021 124 I CB 2.091 39.952 38.000 -0.233 0.000 1.259 124 I HN 0.139 nan 8.210 nan 0.000 0.427 125 A N 6.190 129.209 122.820 0.332 0.000 2.455 125 A HA 0.642 4.962 4.320 0.000 0.000 0.300 125 A C -1.752 176.087 177.584 0.424 0.000 1.040 125 A CA -0.503 51.755 52.037 0.369 0.000 0.697 125 A CB 1.604 20.740 19.000 0.228 0.000 1.265 125 A HN 0.640 nan 8.150 nan 0.000 0.407 126 L N 2.269 123.673 121.223 0.302 0.000 2.361 126 L HA 0.293 4.633 4.340 0.000 0.000 0.278 126 L C 0.246 177.030 176.870 -0.142 0.000 1.113 126 L CA 0.200 54.919 54.840 -0.201 0.000 0.849 126 L CB -0.198 41.628 42.059 -0.389 0.000 1.155 126 L HN 0.772 nan 8.230 nan 0.000 0.452 127 N N 2.849 121.434 118.700 -0.191 0.000 2.381 127 N HA -0.045 4.695 4.740 0.000 0.000 0.241 127 N C 0.795 176.218 175.510 -0.145 0.000 1.279 127 N CA -0.033 52.945 53.050 -0.120 0.000 0.896 127 N CB 0.417 38.843 38.487 -0.100 0.000 1.118 127 N HN 0.646 nan 8.380 nan 0.000 0.438 128 E N 0.728 120.862 120.200 -0.109 0.000 2.187 128 E HA -0.231 4.119 4.350 0.000 0.000 0.199 128 E C 0.584 177.116 176.600 -0.112 0.000 1.004 128 E CA 1.380 57.709 56.400 -0.119 0.000 0.813 128 E CB -0.179 29.471 29.700 -0.084 0.000 0.736 128 E HN 0.653 nan 8.360 nan 0.000 0.468 129 D N -0.360 119.977 120.400 -0.105 0.000 2.363 129 D HA -0.120 4.520 4.640 0.000 0.000 0.226 129 D C 0.556 176.784 176.300 -0.120 0.000 1.020 129 D CA 0.083 54.026 54.000 -0.095 0.000 0.892 129 D CB -0.428 40.325 40.800 -0.079 0.000 0.900 129 D HN 0.280 nan 8.370 nan 0.000 0.531 130 L N -0.192 120.934 121.223 -0.163 0.000 3.839 130 L HA -0.291 4.049 4.340 0.000 0.000 0.416 130 L C 0.672 177.405 176.870 -0.229 0.000 1.195 130 L CA 0.707 55.431 54.840 -0.193 0.000 0.946 130 L CB -2.566 39.424 42.059 -0.115 0.000 1.891 130 L HN 0.404 nan 8.230 nan 0.000 0.963 131 S N -5.200 110.338 115.700 -0.270 0.000 2.658 131 S HA 0.186 4.656 4.470 0.000 0.000 0.277 131 S C 0.554 174.966 174.600 -0.314 0.000 1.078 131 S CA 0.236 58.291 58.200 -0.241 0.000 1.124 131 S CB 0.807 63.934 63.200 -0.122 0.000 1.016 131 S HN 0.215 nan 8.310 nan 0.000 0.543 132 S N 0.759 116.269 115.700 -0.317 0.000 2.713 132 S HA 0.743 5.214 4.470 0.000 0.000 0.283 132 S C -1.213 173.148 174.600 -0.398 0.000 1.161 132 S CA -0.638 57.421 58.200 -0.235 0.000 0.999 132 S CB 0.516 63.661 63.200 -0.092 0.000 1.039 132 S HN 0.558 nan 8.310 nan 0.000 0.548 133 W N -0.314 121.004 121.300 0.029 0.000 2.962 133 W HA 0.512 5.172 4.660 -0.000 0.000 0.341 133 W C -0.704 175.814 176.519 -0.001 0.000 1.155 133 W CA -0.647 56.717 57.345 0.032 0.000 1.165 133 W CB 1.728 31.210 29.460 0.037 0.000 1.435 133 W HN 0.336 nan 8.180 nan 0.000 0.546 134 T N 2.228 116.949 114.554 0.279 0.000 2.892 134 T HA 0.593 4.943 4.350 0.000 0.000 0.311 134 T C -0.367 174.374 174.700 0.068 0.000 1.033 134 T CA -0.458 61.720 62.100 0.130 0.000 0.991 134 T CB 0.654 69.583 68.868 0.102 0.000 0.981 134 T HN 0.492 nan 8.240 nan 0.000 0.457 135 A N 2.303 125.114 122.820 -0.016 0.000 2.331 135 A HA 0.807 5.127 4.320 0.000 0.000 0.283 135 A C 1.243 178.770 177.584 -0.095 0.000 1.142 135 A CA -0.289 51.664 52.037 -0.140 0.000 0.812 135 A CB 0.450 19.324 19.000 -0.209 0.000 1.074 135 A HN 0.939 nan 8.150 nan 0.000 0.497 136 A N 2.215 124.968 122.820 -0.111 0.000 1.832 136 A HA 0.166 4.486 4.320 0.000 0.000 0.214 136 A C 0.879 178.451 177.584 -0.020 0.000 1.242 136 A CA 1.352 53.379 52.037 -0.017 0.000 0.603 136 A CB -0.409 18.625 19.000 0.058 0.000 0.902 136 A HN 0.888 nan 8.150 nan 0.000 0.455 137 D N -2.429 117.957 120.400 -0.022 0.000 2.442 137 D HA 0.276 4.916 4.640 0.000 0.000 0.254 137 D C 0.506 176.734 176.300 -0.120 0.000 1.069 137 D CA 0.310 54.304 54.000 -0.010 0.000 1.017 137 D CB 0.611 41.480 40.800 0.114 0.000 1.172 137 D HN 0.133 nan 8.370 nan 0.000 0.561 138 T N 0.176 114.657 114.554 -0.123 0.000 2.653 138 T HA -0.224 4.127 4.350 0.000 0.000 0.268 138 T C 2.046 176.566 174.700 -0.299 0.000 1.035 138 T CA 2.106 64.093 62.100 -0.189 0.000 1.154 138 T CB -0.686 68.084 68.868 -0.163 0.000 0.862 138 T HN 0.636 nan 8.240 nan 0.000 0.441 139 A N 1.827 124.447 122.820 -0.334 0.000 1.948 139 A HA 0.042 4.362 4.320 0.000 0.000 0.220 139 A C 2.733 180.064 177.584 -0.423 0.000 1.177 139 A CA 2.120 53.901 52.037 -0.426 0.000 0.636 139 A CB -1.267 17.467 19.000 -0.442 0.000 0.815 139 A HN 0.620 nan 8.150 nan 0.000 0.449 140 A N -0.883 121.593 122.820 -0.573 0.000 1.972 140 A HA -0.201 4.119 4.320 0.000 0.000 0.219 140 A C 2.071 179.279 177.584 -0.628 0.000 1.169 140 A CA 1.552 52.972 52.037 -1.029 0.000 0.635 140 A CB -0.511 17.883 19.000 -1.010 0.000 0.810 140 A HN 0.692 nan 8.150 nan 0.000 0.446 141 Q N -0.537 118.999 119.800 -0.440 0.000 2.167 141 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 141 Q C 1.941 177.722 176.000 -0.365 0.000 0.970 141 Q CA 1.295 56.896 55.803 -0.336 0.000 0.855 141 Q CB -0.315 28.277 28.738 -0.242 0.000 0.911 141 Q HN 0.770 nan 8.270 nan 0.000 0.438 142 I N 0.267 120.557 120.570 -0.467 0.000 2.202 142 I HA -0.250 3.920 4.170 0.000 0.000 0.242 142 I C 2.167 178.032 176.117 -0.420 0.000 1.091 142 I CA 1.256 62.258 61.300 -0.497 0.000 1.368 142 I CB -0.511 36.949 38.000 -0.899 0.000 1.058 142 I HN 0.158 nan 8.210 nan 0.000 0.410 143 T N 0.013 114.282 114.554 -0.474 0.000 2.746 143 T HA -0.273 4.077 4.350 0.000 0.000 0.267 143 T C 1.849 176.107 174.700 -0.737 0.000 1.039 143 T CA 1.493 63.243 62.100 -0.584 0.000 1.142 143 T CB -0.323 68.148 68.868 -0.663 0.000 0.866 143 T HN 0.399 nan 8.240 nan 0.000 0.444 144 Q N 0.584 120.003 119.800 -0.635 0.000 2.061 144 Q HA -0.220 4.121 4.340 0.000 0.000 0.204 144 Q C 2.483 178.317 176.000 -0.276 0.000 0.984 144 Q CA 1.563 57.050 55.803 -0.527 0.000 0.846 144 Q CB -0.048 28.486 28.738 -0.340 0.000 0.902 144 Q HN 0.237 nan 8.270 nan 0.000 0.421 145 R N 0.483 120.853 120.500 -0.216 0.000 2.083 145 R HA -0.122 4.218 4.340 0.000 0.000 0.237 145 R C 2.131 178.398 176.300 -0.054 0.000 1.137 145 R CA 2.012 58.047 56.100 -0.109 0.000 0.951 145 R CB -0.009 30.217 30.300 -0.123 0.000 0.851 145 R HN 0.206 nan 8.270 nan 0.000 0.434 146 K N -1.199 119.155 120.400 -0.078 0.000 1.985 146 K HA -0.172 4.149 4.320 0.000 0.000 0.210 146 K C 1.869 178.580 176.600 0.185 0.000 1.047 146 K CA 1.648 57.960 56.287 0.041 0.000 0.932 146 K CB -0.342 32.190 32.500 0.053 0.000 0.716 146 K HN 0.215 nan 8.250 nan 0.000 0.439 147 W N 1.927 123.123 121.300 -0.173 0.000 2.424 147 W HA -0.117 4.543 4.660 0.000 0.000 0.264 147 W C 1.635 178.156 176.519 0.004 0.000 1.229 147 W CA 0.772 58.019 57.345 -0.165 0.000 1.208 147 W CB -0.525 28.656 29.460 -0.467 0.000 1.127 147 W HN 0.303 nan 8.180 nan 0.000 0.588 148 E N -0.739 119.593 120.200 0.220 0.000 2.102 148 E HA 0.013 4.363 4.350 0.000 0.000 0.190 148 E C 2.350 179.033 176.600 0.139 0.000 0.971 148 E CA 0.911 57.445 56.400 0.223 0.000 0.821 148 E CB -0.360 29.447 29.700 0.179 0.000 0.777 148 E HN 0.074 nan 8.360 nan 0.000 0.460 149 A N 1.148 124.027 122.820 0.098 0.000 2.015 149 A HA 0.012 4.332 4.320 0.000 0.000 0.219 149 A C 2.175 179.798 177.584 0.064 0.000 1.163 149 A CA 1.416 53.492 52.037 0.065 0.000 0.646 149 A CB -0.257 18.770 19.000 0.044 0.000 0.806 149 A HN 0.244 nan 8.150 nan 0.000 0.448 150 A N -1.576 121.294 122.820 0.083 0.000 2.275 150 A HA 0.352 4.672 4.320 0.000 0.000 0.212 150 A C 1.109 178.716 177.584 0.039 0.000 1.201 150 A CA 0.341 52.407 52.037 0.049 0.000 0.843 150 A CB -0.250 18.775 19.000 0.040 0.000 0.873 150 A HN 0.444 nan 8.150 nan 0.000 0.492 151 R N -1.429 119.120 120.500 0.082 0.000 3.416 151 R HA -0.166 4.174 4.340 0.000 0.000 0.263 151 R C 0.684 177.025 176.300 0.067 0.000 1.053 151 R CA 0.413 56.563 56.100 0.085 0.000 0.705 151 R CB -2.207 28.122 30.300 0.048 0.000 1.124 151 R HN 0.338 nan 8.270 nan 0.000 0.444 152 V N -0.635 119.332 119.914 0.088 0.000 2.358 152 V HA -0.280 3.840 4.120 0.000 0.000 0.246 152 V C 2.618 178.788 176.094 0.128 0.000 1.047 152 V CA 2.219 64.526 62.300 0.013 0.000 1.035 152 V CB -0.481 31.232 31.823 -0.184 0.000 0.658 152 V HN 0.697 nan 8.190 nan 0.000 0.452 153 A N -0.043 122.953 122.820 0.294 0.000 1.903 153 A HA -0.300 4.020 4.320 0.000 0.000 0.219 153 A C 2.170 179.752 177.584 -0.003 0.000 1.191 153 A CA 2.223 54.310 52.037 0.084 0.000 0.638 153 A CB -0.517 18.484 19.000 0.001 0.000 0.823 153 A HN 0.648 nan 8.150 nan 0.000 0.451 154 E N -0.416 119.800 120.200 0.027 0.000 2.051 154 E HA -0.254 4.096 4.350 0.000 0.000 0.192 154 E C 2.300 178.905 176.600 0.010 0.000 0.991 154 E CA 1.522 57.927 56.400 0.009 0.000 0.799 154 E CB -0.357 29.353 29.700 0.018 0.000 0.748 154 E HN 0.802 nan 8.360 nan 0.000 0.449 155 Q N 0.648 120.454 119.800 0.010 0.000 2.096 155 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 155 Q C 2.464 178.484 176.000 0.033 0.000 0.982 155 Q CA 1.064 56.871 55.803 0.007 0.000 0.850 155 Q CB -0.192 28.527 28.738 -0.031 0.000 0.901 155 Q HN 0.280 nan 8.270 nan 0.000 0.422 156 L N 0.307 121.541 121.223 0.018 0.000 2.017 156 L HA -0.219 4.121 4.340 0.000 0.000 0.208 156 L C 2.743 179.667 176.870 0.089 0.000 1.073 156 L CA 1.279 56.153 54.840 0.057 0.000 0.745 156 L CB -0.352 41.715 42.059 0.015 0.000 0.894 156 L HN 0.218 nan 8.230 nan 0.000 0.432 157 R N 0.157 120.670 120.500 0.021 0.000 2.094 157 R HA -0.235 4.105 4.340 0.000 0.000 0.239 157 R C 2.302 178.621 176.300 0.032 0.000 1.137 157 R CA 1.737 57.841 56.100 0.006 0.000 0.943 157 R CB -0.357 29.928 30.300 -0.026 0.000 0.850 157 R HN 0.356 nan 8.270 nan 0.000 0.433 158 A N 0.080 122.927 122.820 0.045 0.000 1.917 158 A HA -0.255 4.065 4.320 0.000 0.000 0.219 158 A C 2.069 179.703 177.584 0.084 0.000 1.182 158 A CA 1.653 53.722 52.037 0.053 0.000 0.633 158 A CB -1.001 18.032 19.000 0.056 0.000 0.819 158 A HN 0.675 nan 8.150 nan 0.000 0.448 159 Y N 0.302 120.616 120.300 0.023 0.000 2.133 159 Y HA -0.164 4.386 4.550 0.000 0.000 0.287 159 Y C 2.017 177.971 175.900 0.090 0.000 1.134 159 Y CA 1.607 59.739 58.100 0.054 0.000 1.133 159 Y CB -0.351 38.128 38.460 0.032 0.000 0.987 159 Y HN 0.169 nan 8.280 nan 0.000 0.502 160 L N 0.864 122.032 121.223 -0.093 0.000 2.012 160 L HA -0.218 4.122 4.340 0.000 0.000 0.210 160 L C 2.314 179.117 176.870 -0.111 0.000 1.073 160 L CA 2.053 56.815 54.840 -0.130 0.000 0.748 160 L CB -1.646 40.445 42.059 0.052 0.000 0.891 160 L HN 0.392 nan 8.230 nan 0.000 0.431 161 E N -0.946 119.221 120.200 -0.055 0.000 2.150 161 E HA -0.103 4.247 4.350 0.000 0.000 0.193 161 E C 1.799 178.368 176.600 -0.052 0.000 0.985 161 E CA 0.882 57.259 56.400 -0.039 0.000 0.814 161 E CB -0.045 29.643 29.700 -0.021 0.000 0.752 161 E HN 0.583 nan 8.360 nan 0.000 0.466 162 G N 0.568 109.326 108.800 -0.070 0.000 2.754 162 G HA2 0.012 3.972 3.960 0.000 0.000 0.210 162 G HA3 0.012 3.972 3.960 0.000 0.000 0.210 162 G C 1.024 175.881 174.900 -0.072 0.000 2.092 162 G CA -0.370 44.698 45.100 -0.053 0.000 0.766 162 G HN 0.008 nan 8.290 nan 0.000 0.745 163 L N 0.498 121.706 121.223 -0.024 0.000 2.171 163 L HA -0.186 4.154 4.340 0.000 0.000 0.216 163 L C 2.899 179.809 176.870 0.066 0.000 1.084 163 L CA 1.634 56.534 54.840 0.100 0.000 0.771 163 L CB -0.640 41.597 42.059 0.297 0.000 0.890 163 L HN 0.474 nan 8.230 nan 0.000 0.437 164 c N -1.789 116.593 118.600 -0.363 0.000 2.442 164 c HA -0.153 4.417 4.570 0.000 0.000 0.279 164 c C 2.750 176.837 174.090 -0.005 0.000 1.237 164 c CA 1.084 57.243 56.329 -0.283 0.000 1.722 164 c CB -0.758 41.442 42.510 -0.517 0.000 2.056 164 c HN 0.407 nan 8.230 nan 0.000 0.469 165 V N 1.078 120.961 119.914 -0.052 0.000 2.287 165 V HA -0.242 3.878 4.120 0.000 0.000 0.248 165 V C 2.365 178.433 176.094 -0.043 0.000 1.053 165 V CA 2.556 64.843 62.300 -0.021 0.000 1.027 165 V CB -0.990 30.814 31.823 -0.032 0.000 0.646 165 V HN 0.615 nan 8.190 nan 0.000 0.447 166 E N -1.063 119.096 120.200 -0.068 0.000 2.070 166 E HA -0.285 4.066 4.350 0.000 0.000 0.197 166 E C 2.013 178.468 176.600 -0.243 0.000 1.004 166 E CA 2.059 58.364 56.400 -0.159 0.000 0.805 166 E CB -0.285 29.302 29.700 -0.189 0.000 0.744 166 E HN 0.722 nan 8.360 nan 0.000 0.451 167 W N 0.572 121.753 121.300 -0.198 0.000 2.402 167 W HA -0.096 4.564 4.660 0.000 0.000 0.286 167 W C 2.174 178.266 176.519 -0.711 0.000 1.221 167 W CA 0.168 57.265 57.345 -0.414 0.000 1.257 167 W CB -0.247 29.077 29.460 -0.227 0.000 1.120 167 W HN 0.133 nan 8.180 nan 0.000 0.551 168 L N 1.116 122.270 121.223 -0.115 0.000 1.994 168 L HA -0.125 4.215 4.340 0.000 0.000 0.208 168 L C 2.311 179.093 176.870 -0.147 0.000 1.071 168 L CA 1.900 56.700 54.840 -0.067 0.000 0.745 168 L CB -1.004 41.092 42.059 0.062 0.000 0.892 168 L HN -0.086 nan 8.230 nan 0.000 0.431 169 R N -0.644 119.772 120.500 -0.141 0.000 2.103 169 R HA -0.232 4.109 4.340 0.000 0.000 0.242 169 R C 2.463 178.649 176.300 -0.189 0.000 1.142 169 R CA 1.911 57.925 56.100 -0.144 0.000 0.960 169 R CB -0.583 29.641 30.300 -0.127 0.000 0.858 169 R HN 0.420 nan 8.270 nan 0.000 0.439 170 R N 0.160 120.507 120.500 -0.256 0.000 2.083 170 R HA -0.197 4.143 4.340 0.000 0.000 0.237 170 R C 1.947 178.166 176.300 -0.136 0.000 1.137 170 R CA 1.747 57.702 56.100 -0.241 0.000 0.951 170 R CB -0.282 29.803 30.300 -0.358 0.000 0.851 170 R HN 0.201 nan 8.270 nan 0.000 0.434 171 Y N 0.938 121.157 120.300 -0.136 0.000 2.181 171 Y HA -0.179 4.371 4.550 0.000 0.000 0.288 171 Y C 2.224 177.748 175.900 -0.628 0.000 1.146 171 Y CA 0.921 58.806 58.100 -0.358 0.000 1.164 171 Y CB -0.775 37.443 38.460 -0.403 0.000 0.982 171 Y HN 0.069 nan 8.280 nan 0.000 0.515 172 L N -0.454 120.571 121.223 -0.330 0.000 2.083 172 L HA -0.213 4.127 4.340 0.000 0.000 0.209 172 L C 2.494 179.167 176.870 -0.329 0.000 1.083 172 L CA 1.701 56.291 54.840 -0.418 0.000 0.752 172 L CB -0.419 41.414 42.059 -0.377 0.000 0.899 172 L HN 0.116 nan 8.230 nan 0.000 0.433 173 E N 0.535 120.600 120.200 -0.225 0.000 2.028 173 E HA -0.179 4.171 4.350 0.000 0.000 0.191 173 E C 1.918 178.431 176.600 -0.144 0.000 0.988 173 E CA 1.338 57.644 56.400 -0.157 0.000 0.799 173 E CB -0.070 29.559 29.700 -0.117 0.000 0.755 173 E HN 0.304 nan 8.360 nan 0.000 0.447 174 N N -0.257 118.368 118.700 -0.125 0.000 2.137 174 N HA -0.099 4.641 4.740 0.000 0.000 0.190 174 N C 1.201 176.666 175.510 -0.075 0.000 1.017 174 N CA 1.550 54.576 53.050 -0.040 0.000 0.859 174 N CB -0.461 38.081 38.487 0.091 0.000 1.002 174 N HN 0.264 nan 8.380 nan 0.000 0.428 175 G N -0.100 108.486 108.800 -0.356 0.000 3.936 175 G HA2 0.054 4.014 3.960 0.000 0.000 0.296 175 G HA3 0.054 4.014 3.960 0.000 0.000 0.296 175 G C 1.056 175.749 174.900 -0.345 0.000 1.121 175 G CA -0.393 44.437 45.100 -0.449 0.000 0.899 175 G HN 0.161 nan 8.290 nan 0.000 0.542 176 K N 0.862 121.126 120.400 -0.227 0.000 2.052 176 K HA -0.207 4.113 4.320 0.000 0.000 0.215 176 K C 1.959 178.496 176.600 -0.105 0.000 1.053 176 K CA 1.700 57.892 56.287 -0.159 0.000 0.934 176 K CB 0.055 32.495 32.500 -0.101 0.000 0.717 176 K HN 0.188 nan 8.250 nan 0.000 0.450 177 E N -0.323 119.835 120.200 -0.069 0.000 2.267 177 E HA -0.149 4.202 4.350 0.000 0.000 0.197 177 E C 1.698 178.272 176.600 -0.044 0.000 0.998 177 E CA 1.501 57.880 56.400 -0.036 0.000 0.830 177 E CB -0.011 29.682 29.700 -0.012 0.000 0.751 177 E HN 0.497 nan 8.360 nan 0.000 0.491 178 T N 0.276 114.778 114.554 -0.086 0.000 3.151 178 T HA 0.155 4.505 4.350 0.000 0.000 0.239 178 T C 2.052 176.637 174.700 -0.192 0.000 0.979 178 T CA -0.197 61.825 62.100 -0.131 0.000 1.194 178 T CB -0.175 68.639 68.868 -0.090 0.000 0.982 178 T HN 0.004 nan 8.240 nan 0.000 0.428 179 L N 1.157 122.247 121.223 -0.221 0.000 2.353 179 L HA -0.020 4.320 4.340 0.000 0.000 0.220 179 L C 2.044 178.905 176.870 -0.014 0.000 1.133 179 L CA 1.307 56.047 54.840 -0.166 0.000 0.798 179 L CB -0.475 41.349 42.059 -0.393 0.000 0.922 179 L HN 0.323 nan 8.230 nan 0.000 0.445 180 Q N -0.775 119.009 119.800 -0.027 0.000 2.149 180 Q HA 0.197 4.537 4.340 0.000 0.000 0.221 180 Q C -0.320 175.733 176.000 0.089 0.000 0.807 180 Q CA -0.180 55.665 55.803 0.070 0.000 1.000 180 Q CB 1.033 29.775 28.738 0.007 0.000 1.157 180 Q HN 0.183 nan 8.270 nan 0.000 0.487 181 R N 0.989 121.535 120.500 0.077 0.000 2.388 181 R HA 0.518 4.858 4.340 0.000 0.000 0.314 181 R C -0.698 175.691 176.300 0.148 0.000 0.959 181 R CA -0.443 55.708 56.100 0.085 0.000 0.851 181 R CB 1.202 31.530 30.300 0.046 0.000 1.168 181 R HN 0.062 nan 8.270 nan 0.000 0.472 182 A N 2.255 125.182 122.820 0.178 0.000 2.462 182 A HA 0.110 4.430 4.320 0.000 0.000 0.243 182 A C -0.045 177.699 177.584 0.266 0.000 1.076 182 A CA -0.060 52.131 52.037 0.257 0.000 0.773 182 A CB 0.238 19.321 19.000 0.139 0.000 1.010 182 A HN 0.572 nan 8.150 nan 0.000 0.493 183 D N 2.939 123.578 120.400 0.397 0.000 2.392 183 D HA 0.371 5.011 4.640 0.000 0.000 0.228 183 D C -2.477 174.089 176.300 0.444 0.000 1.074 183 D CA -1.618 52.590 54.000 0.347 0.000 0.838 183 D CB 1.449 42.441 40.800 0.322 0.000 1.067 183 D HN 0.283 nan 8.370 nan 0.000 0.511 184 P HA 0.194 nan 4.420 nan 0.000 0.272 184 P C -2.639 174.799 177.300 0.231 0.000 1.223 184 P CA -1.237 62.057 63.100 0.323 0.000 0.784 184 P CB 0.246 32.069 31.700 0.205 0.000 0.923 185 P HA 0.225 nan 4.420 nan 0.000 0.284 185 P C -0.655 176.729 177.300 0.140 0.000 1.253 185 P CA -0.279 62.893 63.100 0.121 0.000 0.800 185 P CB 0.819 32.434 31.700 -0.142 0.000 0.961 186 K N 1.950 122.465 120.400 0.192 0.000 2.284 186 K HA 0.323 4.643 4.320 0.000 0.000 0.287 186 K C 0.872 177.603 176.600 0.218 0.000 1.081 186 K CA -0.294 56.099 56.287 0.177 0.000 0.910 186 K CB 0.404 33.006 32.500 0.170 0.000 1.088 186 K HN 0.505 nan 8.250 nan 0.000 0.478 187 T N -0.166 114.498 114.554 0.183 0.000 2.937 187 T HA 0.491 4.841 4.350 0.000 0.000 0.283 187 T C -0.428 174.443 174.700 0.285 0.000 1.012 187 T CA -0.765 61.449 62.100 0.191 0.000 0.997 187 T CB 1.320 70.240 68.868 0.087 0.000 1.136 187 T HN 0.835 nan 8.240 nan 0.000 0.551 188 H N -2.289 116.894 119.070 0.188 0.000 2.988 188 H HA 0.341 4.897 4.556 0.000 0.000 0.284 188 H C -2.420 173.087 175.328 0.297 0.000 1.284 188 H CA -0.882 55.276 56.048 0.184 0.000 1.431 188 H CB 0.315 30.147 29.762 0.117 0.000 1.954 188 H HN 0.590 nan 8.280 nan 0.000 0.509 189 V N 2.861 123.011 119.914 0.393 0.000 2.370 189 V HA 0.361 4.481 4.120 0.000 0.000 0.283 189 V C 0.761 177.164 176.094 0.515 0.000 1.023 189 V CA -0.052 62.518 62.300 0.450 0.000 0.857 189 V CB 1.209 33.353 31.823 0.535 0.000 0.985 189 V HN 0.906 nan 8.190 nan 0.000 0.443 190 T N 1.043 115.827 114.554 0.384 0.000 2.907 190 T HA 0.512 4.862 4.350 0.000 0.000 0.284 190 T C -0.532 174.015 174.700 -0.256 0.000 1.004 190 T CA -0.561 61.629 62.100 0.148 0.000 1.063 190 T CB 1.504 70.512 68.868 0.232 0.000 0.992 190 T HN 0.792 nan 8.240 nan 0.000 0.483 191 H N 2.303 120.892 119.070 -0.802 0.000 2.924 191 H HA 0.288 4.844 4.556 0.000 0.000 0.333 191 H C -1.351 173.417 175.328 -0.935 0.000 0.979 191 H CA -0.648 54.771 56.048 -1.049 0.000 1.326 191 H CB 1.005 29.570 29.762 -1.996 0.000 1.600 191 H HN 0.883 nan 8.280 nan 0.000 0.520 192 H N 5.701 124.359 119.070 -0.687 0.000 2.658 192 H HA 0.258 4.814 4.556 0.000 0.000 0.337 192 H C -2.851 172.128 175.328 -0.581 0.000 1.009 192 H CA -1.939 53.823 56.048 -0.477 0.000 1.231 192 H CB 2.535 32.143 29.762 -0.257 0.000 1.508 192 H HN 0.473 nan 8.280 nan 0.000 0.517 193 P HA -0.020 nan 4.420 nan 0.000 0.280 193 P C 1.091 178.295 177.300 -0.160 0.000 1.244 193 P CA -0.333 62.596 63.100 -0.284 0.000 0.784 193 P CB 2.100 33.701 31.700 -0.165 0.000 0.913 194 V N 0.749 120.576 119.914 -0.145 0.000 3.125 194 V HA 0.118 4.238 4.120 0.000 0.000 0.249 194 V C 0.846 176.896 176.094 -0.073 0.000 1.113 194 V CA 1.429 63.669 62.300 -0.101 0.000 1.106 194 V CB -0.659 31.105 31.823 -0.098 0.000 0.768 194 V HN 0.750 nan 8.190 nan 0.000 0.468 195 S N -0.823 114.834 115.700 -0.071 0.000 2.843 195 S HA 0.390 4.860 4.470 0.000 0.000 0.301 195 S C -0.403 174.147 174.600 -0.083 0.000 1.206 195 S CA -0.006 58.158 58.200 -0.059 0.000 0.875 195 S CB 1.120 64.305 63.200 -0.026 0.000 1.248 195 S HN 0.204 nan 8.310 nan 0.000 0.555 196 D N -0.085 120.232 120.400 -0.138 0.000 2.319 196 D HA 0.199 4.839 4.640 0.000 0.000 0.230 196 D C 0.308 176.392 176.300 -0.361 0.000 1.094 196 D CA 0.663 54.519 54.000 -0.241 0.000 0.856 196 D CB -0.116 40.501 40.800 -0.305 0.000 0.915 196 D HN 0.662 nan 8.370 nan 0.000 0.517 197 H N -0.736 118.323 119.070 -0.018 0.000 3.771 197 H HA 0.212 4.768 4.556 0.000 0.000 0.260 197 H C -0.257 175.052 175.328 -0.032 0.000 1.158 197 H CA -0.123 55.916 56.048 -0.014 0.000 1.170 197 H CB 1.199 30.955 29.762 -0.010 0.000 1.539 197 H HN -0.082 nan 8.280 nan 0.000 0.634 198 E N 0.544 120.768 120.200 0.042 0.000 2.340 198 E HA 0.741 5.091 4.350 0.000 0.000 0.273 198 E C -1.230 175.299 176.600 -0.119 0.000 0.891 198 E CA -0.806 55.571 56.400 -0.038 0.000 0.757 198 E CB 2.905 32.578 29.700 -0.045 0.000 1.231 198 E HN 0.249 nan 8.360 nan 0.000 0.439 199 A N 1.121 123.822 122.820 -0.198 0.000 2.539 199 A HA 0.723 5.043 4.320 0.000 0.000 0.296 199 A C -0.931 176.421 177.584 -0.387 0.000 1.073 199 A CA -0.854 50.970 52.037 -0.356 0.000 0.700 199 A CB 1.608 20.287 19.000 -0.534 0.000 1.296 199 A HN 0.453 nan 8.150 nan 0.000 0.405 200 T N 2.333 116.652 114.554 -0.391 0.000 2.744 200 T HA 0.506 4.856 4.350 0.000 0.000 0.291 200 T C -0.288 174.201 174.700 -0.352 0.000 0.957 200 T CA 0.001 61.911 62.100 -0.317 0.000 1.002 200 T CB 0.150 68.905 68.868 -0.187 0.000 0.919 200 T HN 0.410 nan 8.240 nan 0.000 0.468 201 L N 4.022 124.985 121.223 -0.433 0.000 2.262 201 L HA 0.475 4.815 4.340 0.000 0.000 0.288 201 L C 0.629 177.387 176.870 -0.186 0.000 1.035 201 L CA -0.536 54.068 54.840 -0.394 0.000 0.820 201 L CB 0.875 42.498 42.059 -0.727 0.000 1.204 201 L HN 0.409 nan 8.230 nan 0.000 0.424 202 R N 3.129 123.665 120.500 0.059 0.000 2.246 202 R HA 0.297 4.637 4.340 0.000 0.000 0.332 202 R C -0.911 175.557 176.300 0.281 0.000 0.974 202 R CA -0.459 55.698 56.100 0.096 0.000 0.837 202 R CB 1.274 31.462 30.300 -0.186 0.000 1.145 202 R HN 0.632 nan 8.270 nan 0.000 0.467 203 c N 6.691 125.546 118.600 0.425 0.000 2.464 203 c HA 0.380 4.950 4.570 0.000 0.000 0.370 203 c C -0.574 173.533 174.090 0.029 0.000 1.267 203 c CA -0.616 55.833 56.329 0.201 0.000 1.781 203 c CB -0.788 41.647 42.510 -0.124 0.000 2.431 203 c HN 0.820 nan 8.230 nan 0.000 0.556 204 W N 4.022 125.251 121.300 -0.119 0.000 2.512 204 W HA 0.618 5.278 4.660 0.000 0.000 0.335 204 W C -0.068 176.430 176.519 -0.035 0.000 1.088 204 W CA -0.390 56.891 57.345 -0.107 0.000 1.236 204 W CB 1.431 30.605 29.460 -0.476 0.000 1.307 204 W HN 0.876 nan 8.180 nan 0.000 0.567 205 A N 3.528 126.568 122.820 0.367 0.000 2.414 205 A HA 0.802 5.122 4.320 0.000 0.000 0.286 205 A C -1.739 176.142 177.584 0.495 0.000 1.073 205 A CA -0.489 51.715 52.037 0.279 0.000 0.727 205 A CB 0.341 19.364 19.000 0.039 0.000 1.215 205 A HN 0.522 nan 8.150 nan 0.000 0.430 206 L N 0.765 122.264 121.223 0.461 0.000 2.327 206 L HA 0.872 5.212 4.340 0.000 0.000 0.258 206 L C 1.229 178.299 176.870 0.333 0.000 1.024 206 L CA 0.262 55.354 54.840 0.420 0.000 0.825 206 L CB 1.537 43.795 42.059 0.332 0.000 1.386 206 L HN 1.427 nan 8.230 nan 0.000 0.417 207 G N 0.500 109.394 108.800 0.157 0.000 2.283 207 G HA2 -0.289 3.671 3.960 0.000 0.000 0.280 207 G HA3 -0.289 3.671 3.960 0.000 0.000 0.280 207 G C -0.123 174.850 174.900 0.121 0.000 1.029 207 G CA 0.905 46.047 45.100 0.070 0.000 0.840 207 G HN 0.634 nan 8.290 nan 0.000 0.505 208 F N -1.816 118.201 119.950 0.111 0.000 2.411 208 F HA 0.883 5.410 4.527 0.000 0.000 0.324 208 F C -0.182 175.819 175.800 0.335 0.000 1.086 208 F CA -2.725 55.351 58.000 0.127 0.000 1.028 208 F CB 1.151 40.035 39.000 -0.193 0.000 1.284 208 F HN 0.198 nan 8.300 nan 0.000 0.501 209 Y N 1.951 122.579 120.300 0.547 0.000 2.436 209 Y HA 0.440 4.990 4.550 0.000 0.000 0.327 209 Y C -2.960 173.304 175.900 0.606 0.000 1.138 209 Y CA -2.410 56.007 58.100 0.528 0.000 1.042 209 Y CB 1.996 40.628 38.460 0.286 0.000 1.302 209 Y HN 0.529 nan 8.280 nan 0.000 0.439 210 P HA 0.184 nan 4.420 nan 0.000 0.293 210 P C -0.074 177.394 177.300 0.281 0.000 1.298 210 P CA 0.543 63.437 63.100 -0.344 0.000 0.757 210 P CB 0.875 32.383 31.700 -0.320 0.000 1.262 211 A N -1.100 121.659 122.820 -0.101 0.000 2.066 211 A HA -0.084 4.236 4.320 0.000 0.000 0.218 211 A C 1.195 178.864 177.584 0.142 0.000 1.157 211 A CA 0.873 52.760 52.037 -0.249 0.000 0.670 211 A CB -1.086 17.245 19.000 -1.115 0.000 0.804 211 A HN 0.544 nan 8.150 nan 0.000 0.453 212 E N 0.380 120.625 120.200 0.076 0.000 2.341 212 E HA 0.356 4.706 4.350 0.000 0.000 0.256 212 E C -0.608 176.080 176.600 0.146 0.000 1.125 212 E CA 0.389 56.826 56.400 0.062 0.000 0.939 212 E CB -0.359 29.344 29.700 0.004 0.000 0.991 212 E HN 0.451 nan 8.360 nan 0.000 0.458 213 I N 3.086 123.672 120.570 0.027 0.000 2.913 213 I HA 0.447 4.617 4.170 0.000 0.000 0.302 213 I C -1.310 174.750 176.117 -0.095 0.000 1.246 213 I CA -0.427 60.815 61.300 -0.095 0.000 1.010 213 I CB 2.325 40.001 38.000 -0.540 0.000 1.259 213 I HN 0.365 nan 8.210 nan 0.000 0.434 214 T N 7.020 121.517 114.554 -0.095 0.000 2.928 214 T HA 0.585 4.935 4.350 0.000 0.000 0.296 214 T C -1.153 173.498 174.700 -0.081 0.000 1.000 214 T CA -0.480 61.577 62.100 -0.071 0.000 0.989 214 T CB 1.381 70.225 68.868 -0.040 0.000 1.005 214 T HN 0.545 nan 8.240 nan 0.000 0.442 215 L N 0.843 122.018 121.223 -0.080 0.000 2.470 215 L HA 0.964 5.305 4.340 0.000 0.000 0.268 215 L C -0.595 176.230 176.870 -0.076 0.000 0.964 215 L CA -0.853 53.928 54.840 -0.098 0.000 0.839 215 L CB 2.174 44.151 42.059 -0.138 0.000 1.276 215 L HN 0.694 nan 8.230 nan 0.000 0.403 216 T N -2.064 112.447 114.554 -0.072 0.000 2.903 216 T HA 0.593 4.944 4.350 0.000 0.000 0.299 216 T C -1.222 173.470 174.700 -0.013 0.000 1.093 216 T CA -0.532 61.566 62.100 -0.003 0.000 1.002 216 T CB 1.434 70.329 68.868 0.044 0.000 1.127 216 T HN 0.642 nan 8.240 nan 0.000 0.488 217 W N 1.075 122.455 121.300 0.134 0.000 2.438 217 W HA 0.613 5.273 4.660 0.000 0.000 0.324 217 W C 0.433 177.059 176.519 0.179 0.000 1.119 217 W CA -0.310 57.144 57.345 0.183 0.000 1.221 217 W CB 1.376 30.940 29.460 0.174 0.000 1.253 217 W HN 0.672 nan 8.180 nan 0.000 0.555 218 Q N 1.797 121.906 119.800 0.515 0.000 2.495 218 Q HA 0.574 4.914 4.340 0.000 0.000 0.287 218 Q C -1.093 175.040 176.000 0.223 0.000 1.078 218 Q CA -1.396 54.580 55.803 0.288 0.000 0.793 218 Q CB 3.115 31.946 28.738 0.155 0.000 1.459 218 Q HN 0.387 nan 8.270 nan 0.000 0.422 219 R N 1.157 121.664 120.500 0.012 0.000 2.502 219 R HA 0.172 4.512 4.340 0.000 0.000 0.298 219 R C -1.092 175.138 176.300 -0.115 0.000 1.018 219 R CA -0.035 55.930 56.100 -0.225 0.000 0.899 219 R CB 0.710 30.675 30.300 -0.558 0.000 1.181 219 R HN 0.795 nan 8.270 nan 0.000 0.444 220 D N 3.011 123.367 120.400 -0.074 0.000 3.077 220 D HA -0.221 4.419 4.640 0.000 0.000 0.217 220 D C 0.705 176.999 176.300 -0.011 0.000 1.162 220 D CA 1.657 55.636 54.000 -0.034 0.000 0.943 220 D CB -0.826 39.943 40.800 -0.051 0.000 1.122 220 D HN 1.027 nan 8.370 nan 0.000 0.413 221 G N -0.574 108.227 108.800 0.002 0.000 2.259 221 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 221 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 221 G C -0.054 174.829 174.900 -0.028 0.000 1.001 221 G CA 0.104 45.195 45.100 -0.015 0.000 0.627 221 G HN 0.289 nan 8.290 nan 0.000 0.501 222 E N 2.072 122.261 120.200 -0.018 0.000 2.289 222 E HA 0.337 4.687 4.350 0.000 0.000 0.278 222 E C -0.150 176.459 176.600 0.014 0.000 1.032 222 E CA -0.437 55.957 56.400 -0.010 0.000 0.854 222 E CB 0.904 30.598 29.700 -0.011 0.000 1.046 222 E HN 0.436 nan 8.360 nan 0.000 0.409 223 D N 1.752 122.164 120.400 0.019 0.000 2.399 223 D HA -0.017 4.623 4.640 0.000 0.000 0.241 223 D C 0.403 176.756 176.300 0.088 0.000 1.133 223 D CA 0.262 54.294 54.000 0.054 0.000 0.890 223 D CB 0.882 41.701 40.800 0.032 0.000 1.201 223 D HN 0.215 nan 8.370 nan 0.000 0.432 224 Q N 0.860 120.749 119.800 0.148 0.000 2.175 224 Q HA 0.035 4.375 4.340 0.000 0.000 0.225 224 Q C 1.480 177.563 176.000 0.138 0.000 0.837 224 Q CA 0.001 55.901 55.803 0.161 0.000 1.032 224 Q CB 0.597 29.485 28.738 0.250 0.000 1.137 224 Q HN 0.592 nan 8.270 nan 0.000 0.483 225 T N -1.103 113.515 114.554 0.107 0.000 2.718 225 T HA -0.282 4.068 4.350 0.000 0.000 0.266 225 T C 1.638 176.378 174.700 0.066 0.000 1.033 225 T CA 1.526 63.675 62.100 0.081 0.000 1.151 225 T CB 0.044 68.942 68.868 0.050 0.000 0.853 225 T HN 0.136 nan 8.240 nan 0.000 0.466 226 Q N 0.914 120.748 119.800 0.057 0.000 2.269 226 Q HA -0.075 4.265 4.340 0.000 0.000 0.201 226 Q C 1.504 177.531 176.000 0.044 0.000 0.946 226 Q CA 1.195 57.023 55.803 0.042 0.000 0.877 226 Q CB -0.119 28.639 28.738 0.033 0.000 0.963 226 Q HN 0.673 nan 8.270 nan 0.000 0.472 227 D N 0.147 120.582 120.400 0.059 0.000 2.348 227 D HA 0.012 4.652 4.640 0.000 0.000 0.211 227 D C -0.042 176.289 176.300 0.052 0.000 0.998 227 D CA 0.241 54.269 54.000 0.048 0.000 0.873 227 D CB 0.436 41.266 40.800 0.051 0.000 0.925 227 D HN 0.101 nan 8.370 nan 0.000 0.524 228 T N 1.447 116.057 114.554 0.094 0.000 2.814 228 T HA 0.108 4.458 4.350 0.000 0.000 0.297 228 T C 0.226 174.988 174.700 0.102 0.000 0.956 228 T CA -0.186 61.996 62.100 0.137 0.000 1.123 228 T CB 1.931 70.933 68.868 0.224 0.000 0.902 228 T HN 0.012 nan 8.240 nan 0.000 0.528 229 E N 3.433 123.706 120.200 0.120 0.000 2.146 229 E HA 0.412 4.762 4.350 0.000 0.000 0.282 229 E C -1.190 175.457 176.600 0.079 0.000 0.989 229 E CA -0.630 55.827 56.400 0.096 0.000 0.799 229 E CB 0.467 30.249 29.700 0.137 0.000 1.088 229 E HN 0.398 nan 8.360 nan 0.000 0.397 230 L N 4.147 125.332 121.223 -0.064 0.000 2.333 230 L HA 0.453 4.794 4.340 0.000 0.000 0.269 230 L C -0.525 176.092 176.870 -0.422 0.000 1.010 230 L CA -0.958 53.756 54.840 -0.210 0.000 0.818 230 L CB 1.910 43.896 42.059 -0.121 0.000 1.306 230 L HN 0.409 nan 8.230 nan 0.000 0.430 231 V N -1.507 117.991 119.914 -0.692 0.000 2.630 231 V HA 0.600 4.720 4.120 0.000 0.000 0.305 231 V C -0.301 175.553 176.094 -0.401 0.000 1.046 231 V CA -0.928 60.959 62.300 -0.688 0.000 0.934 231 V CB 1.426 32.543 31.823 -1.177 0.000 1.003 231 V HN 0.828 nan 8.190 nan 0.000 0.451 232 E N 1.541 121.582 120.200 -0.265 0.000 2.360 232 E HA 0.215 4.565 4.350 0.000 0.000 0.269 232 E C -0.286 176.237 176.600 -0.129 0.000 1.022 232 E CA -0.410 55.892 56.400 -0.163 0.000 0.887 232 E CB 0.297 29.926 29.700 -0.118 0.000 0.990 232 E HN 0.694 nan 8.360 nan 0.000 0.426 233 T N 4.820 119.327 114.554 -0.077 0.000 2.695 233 T HA -0.056 4.294 4.350 0.000 0.000 0.264 233 T C 0.267 174.977 174.700 0.017 0.000 0.993 233 T CA -0.009 62.091 62.100 0.001 0.000 1.248 233 T CB -0.479 68.390 68.868 0.002 0.000 0.946 233 T HN 0.426 nan 8.240 nan 0.000 0.526 234 R N 4.145 124.683 120.500 0.063 0.000 2.486 234 R HA 0.420 4.761 4.340 0.000 0.000 0.286 234 R C -3.122 173.298 176.300 0.199 0.000 0.999 234 R CA -2.663 53.496 56.100 0.099 0.000 0.993 234 R CB 0.383 30.721 30.300 0.062 0.000 1.084 234 R HN 0.217 nan 8.270 nan 0.000 0.487 235 P HA 0.084 nan 4.420 nan 0.000 0.276 235 P C 0.075 177.390 177.300 0.026 0.000 1.235 235 P CA -0.051 63.155 63.100 0.177 0.000 0.772 235 P CB 1.221 33.020 31.700 0.165 0.000 0.871 236 A N 3.503 126.274 122.820 -0.083 0.000 2.066 236 A HA 0.203 4.523 4.320 0.000 0.000 0.218 236 A C 1.687 179.242 177.584 -0.048 0.000 1.157 236 A CA 1.474 53.483 52.037 -0.047 0.000 0.670 236 A CB -1.239 17.712 19.000 -0.081 0.000 0.804 236 A HN 0.711 nan 8.150 nan 0.000 0.453 237 G N -0.519 108.231 108.800 -0.084 0.000 2.184 237 G HA2 -0.201 3.759 3.960 0.000 0.000 0.206 237 G HA3 -0.201 3.759 3.960 0.000 0.000 0.206 237 G C 0.054 174.907 174.900 -0.077 0.000 0.995 237 G CA 0.738 45.802 45.100 -0.060 0.000 0.651 237 G HN 0.886 nan 8.290 nan 0.000 0.511 238 D N -1.138 119.195 120.400 -0.113 0.000 2.620 238 D HA 0.402 5.042 4.640 0.000 0.000 0.260 238 D C 1.130 177.351 176.300 -0.132 0.000 1.367 238 D CA -0.159 53.781 54.000 -0.100 0.000 0.805 238 D CB -0.071 40.685 40.800 -0.074 0.000 1.096 238 D HN 0.488 nan 8.370 nan 0.000 0.488 239 R N -1.387 118.994 120.500 -0.198 0.000 3.224 239 R HA -0.113 4.227 4.340 0.000 0.000 0.473 239 R C -0.046 175.984 176.300 -0.451 0.000 0.599 239 R CA 1.357 57.319 56.100 -0.230 0.000 1.436 239 R CB -2.456 27.790 30.300 -0.089 0.000 2.091 239 R HN 0.491 nan 8.270 nan 0.000 0.386 240 T N -1.620 112.646 114.554 -0.480 0.000 2.944 240 T HA 0.757 5.107 4.350 0.000 0.000 0.284 240 T C 0.008 174.150 174.700 -0.929 0.000 1.010 240 T CA -0.645 61.126 62.100 -0.549 0.000 1.025 240 T CB 1.334 70.074 68.868 -0.212 0.000 1.079 240 T HN 0.073 nan 8.240 nan 0.000 0.516 241 F N -0.266 119.346 119.950 -0.564 0.000 2.575 241 F HA 0.614 5.141 4.527 0.000 0.000 0.330 241 F C 0.603 175.952 175.800 -0.752 0.000 1.056 241 F CA -1.102 56.495 58.000 -0.672 0.000 0.964 241 F CB 1.986 40.555 39.000 -0.717 0.000 1.258 241 F HN 0.532 nan 8.300 nan 0.000 0.484 242 Q N 0.798 120.601 119.800 0.004 0.000 2.416 242 Q HA 0.704 5.045 4.340 0.000 0.000 0.279 242 Q C -1.281 174.938 176.000 0.364 0.000 1.101 242 Q CA -1.313 54.662 55.803 0.286 0.000 0.830 242 Q CB 3.536 32.455 28.738 0.302 0.000 1.402 242 Q HN 0.580 nan 8.270 nan 0.000 0.445 243 K N 0.963 121.588 120.400 0.375 0.000 2.675 243 K HA 0.368 4.688 4.320 0.000 0.000 0.280 243 K C -2.179 174.471 176.600 0.084 0.000 0.993 243 K CA -0.571 55.791 56.287 0.126 0.000 0.863 243 K CB 1.570 34.163 32.500 0.157 0.000 1.438 243 K HN 0.788 nan 8.250 nan 0.000 0.389 244 W N 0.965 122.139 121.300 -0.210 0.000 3.213 244 W HA 0.785 5.445 4.660 0.000 0.000 0.318 244 W C -2.071 174.315 176.519 -0.222 0.000 1.248 244 W CA -1.002 56.118 57.345 -0.375 0.000 1.187 244 W CB 1.317 30.183 29.460 -0.989 0.000 1.403 244 W HN 0.693 nan 8.180 nan 0.000 0.556 245 A N 1.789 124.840 122.820 0.386 0.000 2.343 245 A HA 0.844 5.164 4.320 0.000 0.000 0.308 245 A C -1.010 176.969 177.584 0.659 0.000 1.092 245 A CA -0.454 51.850 52.037 0.444 0.000 0.751 245 A CB 1.086 20.242 19.000 0.260 0.000 1.203 245 A HN 1.200 nan 8.150 nan 0.000 0.452 246 A N 1.367 124.516 122.820 0.548 0.000 2.356 246 A HA 0.900 5.220 4.320 0.000 0.000 0.323 246 A C -0.839 176.739 177.584 -0.011 0.000 1.119 246 A CA -0.714 51.450 52.037 0.212 0.000 0.790 246 A CB 1.679 20.722 19.000 0.072 0.000 1.273 246 A HN 2.022 nan 8.150 nan 0.000 0.452 247 V N 1.533 121.236 119.914 -0.352 0.000 3.048 247 V HA 0.518 4.638 4.120 0.000 0.000 0.303 247 V C -1.302 174.517 176.094 -0.458 0.000 1.214 247 V CA -0.442 61.612 62.300 -0.409 0.000 0.984 247 V CB 2.310 33.769 31.823 -0.608 0.000 1.054 247 V HN 0.851 nan 8.190 nan 0.000 0.430 248 V N 6.176 125.895 119.914 -0.325 0.000 2.407 248 V HA 0.621 4.742 4.120 0.000 0.000 0.278 248 V C 0.002 175.873 176.094 -0.372 0.000 1.037 248 V CA -0.058 62.057 62.300 -0.309 0.000 0.900 248 V CB 1.543 33.255 31.823 -0.184 0.000 0.983 248 V HN 0.921 nan 8.190 nan 0.000 0.459 249 V N 3.697 123.349 119.914 -0.436 0.000 2.864 249 V HA 0.749 4.869 4.120 0.000 0.000 0.314 249 V C -2.884 173.096 176.094 -0.191 0.000 1.073 249 V CA -3.010 59.010 62.300 -0.468 0.000 0.956 249 V CB 2.052 33.361 31.823 -0.857 0.000 1.023 249 V HN 0.665 nan 8.190 nan 0.000 0.435 250 P HA 0.294 nan 4.420 nan 0.000 0.282 250 P C -0.208 177.126 177.300 0.057 0.000 1.274 250 P CA 0.138 63.252 63.100 0.023 0.000 0.770 250 P CB 0.726 32.462 31.700 0.060 0.000 0.867 251 S N 3.246 118.990 115.700 0.074 0.000 2.946 251 S HA 0.242 4.712 4.470 0.000 0.000 0.349 251 S C 1.501 176.172 174.600 0.117 0.000 1.189 251 S CA 1.107 59.367 58.200 0.101 0.000 1.285 251 S CB -1.099 62.164 63.200 0.105 0.000 1.010 251 S HN 0.863 nan 8.310 nan 0.000 0.538 252 G N 3.477 112.350 108.800 0.123 0.000 3.134 252 G HA2 -0.134 3.826 3.960 0.000 0.000 0.195 252 G HA3 -0.134 3.826 3.960 0.000 0.000 0.195 252 G C 0.435 175.418 174.900 0.138 0.000 1.054 252 G CA -0.308 44.864 45.100 0.120 0.000 0.828 252 G HN 0.571 nan 8.290 nan 0.000 0.462 253 E N 0.813 121.116 120.200 0.172 0.000 2.489 253 E HA 0.231 4.581 4.350 0.000 0.000 0.193 253 E C 1.736 178.557 176.600 0.368 0.000 1.057 253 E CA 0.295 56.840 56.400 0.241 0.000 0.866 253 E CB 0.166 30.043 29.700 0.295 0.000 0.916 253 E HN 0.520 nan 8.360 nan 0.000 0.500 254 E N 1.339 121.717 120.200 0.295 0.000 2.119 254 E HA -0.278 4.072 4.350 0.000 0.000 0.221 254 E C 1.803 178.655 176.600 0.420 0.000 1.062 254 E CA 1.607 58.203 56.400 0.327 0.000 0.894 254 E CB -0.080 29.800 29.700 0.300 0.000 0.785 254 E HN 0.165 nan 8.360 nan 0.000 0.472 255 Q N -0.182 119.793 119.800 0.292 0.000 2.515 255 Q HA -0.122 4.218 4.340 0.000 0.000 0.215 255 Q C 1.764 177.881 176.000 0.196 0.000 0.983 255 Q CA 0.958 56.898 55.803 0.229 0.000 0.905 255 Q CB -0.103 28.718 28.738 0.139 0.000 0.961 255 Q HN 0.335 nan 8.270 nan 0.000 0.503 256 R N -0.873 119.733 120.500 0.176 0.000 2.240 256 R HA 0.029 4.369 4.340 0.000 0.000 0.203 256 R C -0.011 176.255 176.300 -0.057 0.000 1.011 256 R CA 0.162 56.262 56.100 -0.001 0.000 1.007 256 R CB 0.241 30.456 30.300 -0.142 0.000 0.911 256 R HN 0.143 nan 8.270 nan 0.000 0.468 257 Y N 0.963 121.385 120.300 0.204 0.000 2.313 257 Y HA 0.207 4.757 4.550 0.000 0.000 0.332 257 Y C 0.653 176.833 175.900 0.468 0.000 1.071 257 Y CA -0.564 57.731 58.100 0.324 0.000 1.169 257 Y CB 1.458 40.048 38.460 0.217 0.000 1.192 257 Y HN -0.095 nan 8.280 nan 0.000 0.487 258 T N -0.497 114.407 114.554 0.583 0.000 2.900 258 T HA 0.490 4.840 4.350 0.000 0.000 0.295 258 T C -0.980 173.739 174.700 0.030 0.000 1.044 258 T CA -0.902 61.367 62.100 0.282 0.000 0.995 258 T CB 1.284 70.243 68.868 0.151 0.000 1.072 258 T HN 0.758 nan 8.240 nan 0.000 0.473 259 c N 3.544 121.828 118.600 -0.527 0.000 2.355 259 c HA 0.587 5.157 4.570 0.000 0.000 0.332 259 c C -0.408 173.327 174.090 -0.591 0.000 1.255 259 c CA -0.407 55.406 56.329 -0.859 0.000 1.792 259 c CB -0.614 41.146 42.510 -1.250 0.000 2.300 259 c HN 1.003 nan 8.230 nan 0.000 0.515 260 H N 4.802 123.702 119.070 -0.282 0.000 2.638 260 H HA 0.378 4.934 4.556 0.000 0.000 0.317 260 H C -0.617 174.625 175.328 -0.144 0.000 1.006 260 H CA -0.292 55.663 56.048 -0.156 0.000 1.222 260 H CB 1.565 31.273 29.762 -0.090 0.000 1.419 260 H HN 0.498 nan 8.280 nan 0.000 0.489 261 V N 4.472 124.343 119.914 -0.071 0.000 2.465 261 V HA 0.163 4.283 4.120 0.000 0.000 0.279 261 V C 0.021 176.099 176.094 -0.025 0.000 1.045 261 V CA -0.466 61.790 62.300 -0.073 0.000 0.938 261 V CB 1.486 33.252 31.823 -0.095 0.000 0.986 261 V HN 0.736 nan 8.190 nan 0.000 0.467 262 Q N 3.292 123.075 119.800 -0.029 0.000 2.321 262 Q HA 0.676 5.016 4.340 0.000 0.000 0.270 262 Q C -1.195 174.827 176.000 0.038 0.000 1.032 262 Q CA -0.624 55.180 55.803 0.002 0.000 0.784 262 Q CB 2.440 31.175 28.738 -0.006 0.000 1.264 262 Q HN 0.885 nan 8.270 nan 0.000 0.448 263 H N 0.044 119.069 119.070 -0.076 0.000 3.151 263 H HA 0.035 4.591 4.556 0.000 0.000 0.333 263 H C -0.044 175.274 175.328 -0.017 0.000 1.093 263 H CA -0.450 55.553 56.048 -0.075 0.000 1.342 263 H CB 1.199 30.882 29.762 -0.131 0.000 1.983 263 H HN 0.743 nan 8.280 nan 0.000 0.503 264 E N 2.241 122.170 120.200 -0.452 0.000 2.331 264 E HA -0.099 4.252 4.350 0.000 0.000 0.199 264 E C 1.112 177.583 176.600 -0.214 0.000 1.008 264 E CA 1.212 57.441 56.400 -0.286 0.000 0.843 264 E CB -0.055 29.504 29.700 -0.236 0.000 0.761 264 E HN 0.640 nan 8.360 nan 0.000 0.507 265 G N 0.971 109.600 108.800 -0.284 0.000 3.026 265 G HA2 0.155 4.115 3.960 0.000 0.000 0.208 265 G HA3 0.155 4.115 3.960 0.000 0.000 0.208 265 G C 0.284 175.253 174.900 0.116 0.000 1.169 265 G CA -0.286 44.844 45.100 0.050 0.000 0.788 265 G HN 0.096 nan 8.290 nan 0.000 0.533 266 L N 1.281 122.549 121.223 0.075 0.000 2.319 266 L HA 0.311 4.651 4.340 0.000 0.000 0.281 266 L C -1.074 175.816 176.870 0.034 0.000 1.005 266 L CA -1.923 52.960 54.840 0.072 0.000 0.828 266 L CB 2.481 44.588 42.059 0.079 0.000 1.227 266 L HN -0.087 nan 8.230 nan 0.000 0.415 267 P HA -0.152 nan 4.420 nan 0.000 0.216 267 P C 0.074 177.384 177.300 0.017 0.000 1.150 267 P CA 1.225 64.337 63.100 0.021 0.000 0.837 267 P CB 0.484 32.198 31.700 0.023 0.000 0.786 268 K N 0.224 120.637 120.400 0.021 0.000 2.427 268 K HA 0.365 4.685 4.320 0.000 0.000 0.252 268 K C -2.750 173.863 176.600 0.022 0.000 0.931 268 K CA -2.538 53.761 56.287 0.019 0.000 0.793 268 K CB 2.324 34.835 32.500 0.019 0.000 1.211 268 K HN -0.214 nan 8.250 nan 0.000 0.426 269 P HA 0.022 nan 4.420 nan 0.000 0.265 269 P C -0.305 177.007 177.300 0.020 0.000 1.222 269 P CA 0.039 63.156 63.100 0.027 0.000 0.767 269 P CB 0.399 32.122 31.700 0.038 0.000 0.801 270 L N 3.428 124.649 121.223 -0.004 0.000 2.461 270 L HA 0.145 4.486 4.340 0.000 0.000 0.272 270 L C 0.908 177.709 176.870 -0.115 0.000 1.197 270 L CA 0.699 55.515 54.840 -0.041 0.000 0.836 270 L CB 0.047 42.081 42.059 -0.042 0.000 1.105 270 L HN 0.383 nan 8.230 nan 0.000 0.477 271 T N 3.785 118.240 114.554 -0.165 0.000 2.963 271 T HA 0.478 4.828 4.350 0.000 0.000 0.328 271 T C -0.305 174.243 174.700 -0.252 0.000 1.048 271 T CA -0.472 61.407 62.100 -0.368 0.000 1.033 271 T CB 0.876 69.594 68.868 -0.250 0.000 1.010 271 T HN 0.124 nan 8.240 nan 0.000 0.469 272 L N 2.413 123.468 121.223 -0.280 0.000 2.416 272 L HA 0.776 5.116 4.340 0.000 0.000 0.263 272 L C 0.458 177.293 176.870 -0.058 0.000 1.065 272 L CA -0.644 54.116 54.840 -0.133 0.000 0.798 272 L CB 0.981 42.978 42.059 -0.103 0.000 1.267 272 L HN 0.457 nan 8.230 nan 0.000 0.467 273 R N -0.993 119.553 120.500 0.078 0.000 2.690 273 R HA 0.199 4.539 4.340 0.000 0.000 0.269 273 R C -2.008 174.468 176.300 0.293 0.000 1.037 273 R CA -0.797 55.437 56.100 0.223 0.000 0.877 273 R CB 1.055 31.448 30.300 0.154 0.000 1.255 273 R HN 0.541 nan 8.270 nan 0.000 0.467 274 W N 2.379 123.799 121.300 0.200 0.000 2.251 274 W HA 0.288 4.948 4.660 0.000 0.000 0.329 274 W C -0.860 175.696 176.519 0.061 0.000 1.234 274 W CA -0.015 57.413 57.345 0.138 0.000 1.228 274 W CB 0.806 30.338 29.460 0.119 0.000 1.135 274 W HN 0.416 nan 8.180 nan 0.000 0.576 275 E N 5.705 125.392 120.200 -0.856 0.000 2.265 275 E HA 0.252 4.602 4.350 0.000 0.000 0.262 275 E C -2.348 173.539 176.600 -1.188 0.000 0.889 275 E CA -1.983 53.921 56.400 -0.825 0.000 0.789 275 E CB 1.520 31.012 29.700 -0.346 0.000 1.221 275 E HN 0.126 nan 8.360 nan 0.000 0.414 276 P HA 0.035 nan 4.420 nan 0.000 0.268 276 P C -0.766 176.315 177.300 -0.365 0.000 1.205 276 P CA 0.154 62.745 63.100 -0.848 0.000 0.771 276 P CB 0.836 32.171 31.700 -0.609 0.000 0.858 277 S N 0.000 115.601 115.700 -0.166 0.000 2.498 277 S HA 0.000 4.470 4.470 0.000 0.000 0.327 277 S CA 0.000 58.150 58.200 -0.084 0.000 1.107 277 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517