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_A 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.870 174.900 -0.050 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N 0.126 115.782 115.700 -0.073 0.000 2.383 2 S HA 0.210 4.682 4.470 0.003 0.000 0.227 2 S C 0.967 175.302 174.600 -0.441 0.000 1.026 2 S CA 1.178 59.250 58.200 -0.214 0.000 0.981 2 S CB -0.196 62.922 63.200 -0.136 0.000 0.818 2 S HN 0.568 nan 8.310 nan 0.000 0.472 3 H N -0.218 118.872 119.070 0.033 0.000 2.933 3 H HA 0.688 5.247 4.556 0.004 0.000 0.310 3 H C -0.924 174.437 175.328 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 0.305 116.147 115.700 0.237 0.000 2.578 4 S HA 0.493 4.965 4.470 0.003 0.000 0.272 4 S C -1.190 173.521 174.600 0.185 0.000 1.145 4 S CA -0.964 57.334 58.200 0.163 0.000 0.835 4 S CB 2.273 65.533 63.200 0.100 0.000 1.104 4 S HN 0.581 nan 8.310 nan 0.000 0.458 5 M N 1.917 121.622 119.600 0.175 0.000 2.395 5 M HA 0.701 5.183 4.480 0.003 0.000 0.307 5 M C -1.559 174.805 176.300 0.106 0.000 1.091 5 M CA -0.359 55.067 55.300 0.210 0.000 0.919 5 M CB 1.604 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 3.036 123.538 120.500 0.004 0.000 2.740 6 R HA 0.512 4.854 4.340 0.003 0.000 0.273 6 R C -2.125 173.863 176.300 -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 32.235 30.300 -0.320 0.000 1.223 6 R HN 0.755 nan 8.270 nan 0.000 0.466 7 Y N 0.412 120.251 120.300 -0.767 0.000 2.499 7 Y HA 0.539 5.091 4.550 0.003 0.000 0.347 7 Y C -0.508 174.943 175.900 -0.748 0.000 0.987 7 Y CA -0.700 57.064 58.100 -0.561 0.000 1.044 7 Y CB 1.948 40.070 38.460 -0.564 0.000 1.245 7 Y HN 0.364 nan 8.280 nan 0.000 0.461 8 F N 2.434 122.570 119.950 0.310 0.000 2.496 8 F HA 0.421 4.950 4.527 0.002 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 39.782 39.000 0.133 0.000 1.205 8 F HN 0.287 nan 8.300 nan 0.000 0.436 9 Y N 1.125 121.544 120.300 0.199 0.000 2.334 9 Y HA 0.615 5.167 4.550 0.003 0.000 0.328 9 Y C 0.314 176.236 175.900 0.038 0.000 1.130 9 Y CA -1.564 56.544 58.100 0.014 0.000 1.163 9 Y CB 2.017 40.574 38.460 0.161 0.000 1.207 9 Y HN 0.384 nan 8.280 nan 0.000 0.471 10 T N 2.448 116.991 114.554 -0.018 0.000 3.066 10 T HA 0.653 5.005 4.350 0.003 0.000 0.318 10 T C -0.946 173.790 174.700 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 69.500 68.868 0.012 0.000 1.002 10 T HN 0.675 nan 8.240 nan 0.000 0.453 11 A N 4.500 127.454 122.820 0.225 0.000 2.291 11 A HA 0.852 5.174 4.320 0.003 0.000 0.311 11 A C -0.355 177.372 177.584 0.239 0.000 1.224 11 A CA -0.722 51.493 52.037 0.297 0.000 0.821 11 A CB 0.826 20.089 19.000 0.438 0.000 1.172 11 A HN 0.837 nan 8.150 nan 0.000 0.494 12 M N 3.326 123.029 119.600 0.172 0.000 2.465 12 M HA 0.512 4.994 4.480 0.003 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 4.244 120.016 115.700 0.120 0.000 2.513 13 S HA 0.499 4.971 4.470 0.003 0.000 0.276 13 S C -0.406 174.224 174.600 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 64.119 63.200 0.138 0.000 0.958 13 S HN 0.850 nan 8.310 nan 0.000 0.491 14 R N 2.563 123.087 120.500 0.040 0.000 3.050 14 R HA 0.306 4.648 4.340 0.003 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 -0.085 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 1.144 64.252 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 4.225 113.029 108.800 0.008 0.000 2.284 16 G HA2 -0.349 3.613 3.960 0.003 0.000 0.261 16 G HA3 -0.349 3.613 3.960 0.003 0.000 0.261 16 G C 1.239 176.140 174.900 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 -0.079 120.422 120.500 0.001 0.000 2.167 17 R HA 0.507 4.848 4.340 0.003 0.000 0.201 17 R C 1.411 177.713 176.300 0.003 0.000 1.024 17 R CA 1.156 57.255 56.100 -0.001 0.000 1.053 17 R CB 0.533 30.830 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 4.035 3.960 0.003 0.000 0.295 18 G HA3 0.073 4.035 3.960 0.003 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 0.550 120.766 120.200 0.027 0.000 2.392 19 E HA 0.380 4.732 4.350 0.003 0.000 0.256 19 E C -2.260 174.371 176.600 0.052 0.000 1.145 19 E CA -1.164 55.259 56.400 0.038 0.000 0.929 19 E CB 0.617 30.341 29.700 0.039 0.000 0.998 19 E HN 0.129 nan 8.360 nan 0.000 0.442 20 P HA -0.039 nan 4.420 nan 0.000 0.263 20 P C -0.883 176.483 177.300 0.110 0.000 1.195 20 P CA 0.426 63.583 63.100 0.095 0.000 0.762 20 P CB 0.434 32.201 31.700 0.112 0.000 0.799 21 R N 3.655 124.217 120.500 0.103 0.000 2.357 21 R HA 0.435 4.777 4.340 0.003 0.000 0.296 21 R C -1.184 175.221 176.300 0.175 0.000 1.052 21 R CA -0.432 55.727 56.100 0.099 0.000 0.988 21 R CB 0.232 30.555 30.300 0.039 0.000 1.025 21 R HN 0.336 nan 8.270 nan 0.000 0.469 22 F N 6.000 125.939 119.950 -0.018 0.000 2.507 22 F HA 0.508 5.037 4.527 0.003 0.000 0.328 22 F C -1.263 174.487 175.800 -0.082 0.000 1.136 22 F CA -0.858 57.104 58.000 -0.064 0.000 0.930 22 F CB 0.965 39.932 39.000 -0.056 0.000 1.166 22 F HN 0.331 nan 8.300 nan 0.000 0.436 23 I N 5.330 125.492 120.570 -0.681 0.000 2.545 23 I HA 0.766 4.938 4.170 0.003 0.000 0.292 23 I C -0.840 174.740 176.117 -0.895 0.000 1.040 23 I CA -1.028 59.898 61.300 -0.623 0.000 1.068 23 I CB 2.026 39.843 38.000 -0.304 0.000 1.251 23 I HN 0.750 nan 8.210 nan 0.000 0.424 24 A N 5.640 127.982 122.820 -0.797 0.000 2.422 24 A HA 0.852 5.174 4.320 0.003 0.000 0.302 24 A C -0.947 176.454 177.584 -0.306 0.000 1.041 24 A CA -0.587 51.024 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 5.123 4.120 0.003 0.000 0.312 25 V C 0.163 176.330 176.094 0.123 0.000 1.072 25 V CA -0.145 62.184 62.300 0.048 0.000 0.937 25 V CB 1.526 33.444 31.823 0.159 0.000 1.013 25 V HN 1.497 nan 8.190 nan 0.000 0.430 26 G N 1.755 110.396 108.800 -0.265 0.000 2.452 26 G HA2 0.718 4.680 3.960 0.003 0.000 0.324 26 G HA3 0.718 4.680 3.960 0.003 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 -0.087 120.160 120.300 -0.088 0.000 2.545 27 Y HA 0.580 5.133 4.550 0.006 0.000 0.348 27 Y C -0.304 175.896 175.900 0.500 0.000 1.002 27 Y CA -0.832 57.476 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 3.837 124.136 119.914 0.643 0.000 2.462 28 V HA 0.298 4.420 4.120 0.003 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 0.406 0.000 0.857 28 V CB 0.779 32.719 31.823 0.195 0.000 1.013 28 V HN 1.002 nan 8.190 nan 0.000 0.431 29 D N 3.490 124.106 120.400 0.360 0.000 3.798 29 D HA -0.243 4.399 4.640 0.003 0.000 0.150 29 D C 0.425 176.964 176.300 0.398 0.000 0.953 29 D CA 1.811 56.016 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 0.272 120.923 120.400 0.420 0.000 2.460 30 D HA 0.242 4.884 4.640 0.003 0.000 0.229 30 D C -0.562 176.172 176.300 0.724 0.000 1.170 30 D CA 0.433 54.725 54.000 0.485 0.000 0.827 30 D CB 0.343 41.304 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 0.674 0.000 2.812 31 T HA 0.226 4.578 4.350 0.003 0.000 0.282 31 T C -0.513 174.379 174.700 0.319 0.000 0.990 31 T CA -0.755 61.654 62.100 0.516 0.000 0.960 31 T CB 2.234 71.425 68.868 0.537 0.000 0.948 31 T HN -0.009 nan 8.240 nan 0.000 0.438 32 Q N 2.226 121.979 119.800 -0.077 0.000 2.260 32 Q HA 0.460 4.802 4.340 0.003 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 0.469 28.743 28.738 -0.774 0.000 1.222 32 Q HN 0.806 nan 8.270 nan 0.000 0.453 33 F N 1.147 120.874 119.950 -0.372 0.000 2.912 33 F HA 0.312 4.841 4.527 0.003 0.000 0.357 33 F C -0.613 175.069 175.800 -0.197 0.000 1.003 33 F CA -0.320 57.425 58.000 -0.424 0.000 1.132 33 F CB 0.234 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 -0.406 119.180 119.914 -0.548 0.000 3.181 34 V HA 0.771 4.893 4.120 0.003 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 -0.044 0.000 1.069 34 V HN 0.489 nan 8.190 nan 0.000 0.441 35 R N 1.186 121.670 120.500 -0.027 0.000 2.594 35 R HA 0.662 5.004 4.340 0.003 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 2.394 32.624 30.300 -0.116 0.000 1.243 35 R HN 0.911 nan 8.270 nan 0.000 0.455 36 F N 3.534 123.303 119.950 -0.302 0.000 2.557 36 F HA 0.395 4.923 4.527 0.003 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 1.853 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 3.731 123.649 120.400 -0.804 0.000 2.421 37 D HA 0.119 4.761 4.640 0.003 0.000 0.254 37 D C 0.446 176.350 176.300 -0.660 0.000 1.238 37 D CA 0.013 53.692 54.000 -0.535 0.000 0.919 37 D CB 1.825 42.423 40.800 -0.336 0.000 1.152 37 D HN 0.624 nan 8.370 nan 0.000 0.552 38 S N 2.249 117.705 115.700 -0.407 0.000 2.537 38 S HA -0.169 4.303 4.470 0.003 0.000 0.240 38 S C 0.938 175.472 174.600 -0.110 0.000 0.981 38 S CA 0.508 58.609 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 1.227 121.548 120.400 -0.132 0.000 2.491 39 D HA 0.578 5.220 4.640 0.003 0.000 0.228 39 D C 0.335 176.567 176.300 -0.113 0.000 1.183 39 D CA -0.069 53.879 54.000 -0.087 0.000 0.827 39 D CB 0.255 41.020 40.800 -0.058 0.000 0.989 39 D HN 0.537 nan 8.370 nan 0.000 0.494 40 A N -0.442 122.280 122.820 -0.163 0.000 2.263 40 A HA 0.725 5.047 4.320 0.003 0.000 0.318 40 A C 1.628 179.147 177.584 -0.108 0.000 1.111 40 A CA 0.066 52.013 52.037 -0.150 0.000 0.901 40 A CB 0.509 19.384 19.000 -0.209 0.000 1.280 40 A HN 0.166 nan 8.150 nan 0.000 0.503 41 A N 0.133 122.898 122.820 -0.091 0.000 1.873 41 A HA 0.061 4.383 4.320 0.003 0.000 0.218 41 A C 1.193 178.746 177.584 -0.053 0.000 1.193 41 A CA 2.276 54.275 52.037 -0.063 0.000 0.629 41 A CB -0.841 18.124 19.000 -0.058 0.000 0.826 41 A HN 1.811 nan 8.150 nan 0.000 0.447 42 S N -0.991 114.672 115.700 -0.062 0.000 2.652 42 S HA 0.534 5.006 4.470 0.003 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 0.079 0.000 1.116 43 P CA 0.673 63.699 63.100 -0.124 0.000 0.954 43 P CB -0.244 31.483 31.700 0.045 0.000 0.908 44 R N 0.485 120.986 120.500 0.002 0.000 2.643 44 R HA 0.603 4.945 4.340 0.003 0.000 0.269 44 R C -0.959 175.474 176.300 0.223 0.000 1.037 44 R CA -0.927 55.303 56.100 0.217 0.000 0.894 44 R CB 0.709 31.077 30.300 0.113 0.000 1.238 44 R HN 0.080 nan 8.270 nan 0.000 0.459 45 T N 0.971 115.794 114.554 0.449 0.000 2.901 45 T HA 0.165 4.517 4.350 0.003 0.000 0.301 45 T C -0.576 174.213 174.700 0.149 0.000 1.012 45 T CA -0.037 62.327 62.100 0.440 0.000 1.135 45 T CB 0.444 69.709 68.868 0.663 0.000 0.936 45 T HN 0.635 nan 8.240 nan 0.000 0.539 46 E N 5.206 125.410 120.200 0.006 0.000 2.256 46 E HA 0.428 4.780 4.350 0.003 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 1.959 31.545 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 -0.409 62.581 63.100 -0.184 0.000 0.794 47 P CB 1.112 32.662 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 0.514 4.856 4.340 0.003 0.000 0.361 48 R C -0.109 176.060 176.300 -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 0.756 123.388 122.820 -0.313 0.000 2.459 49 A HA 0.579 4.901 4.320 0.003 0.000 0.296 49 A C -2.360 174.932 177.584 -0.487 0.000 1.039 49 A CA -1.132 50.597 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 -0.164 nan 4.420 nan 0.000 0.216 50 P C 1.371 178.642 177.300 -0.049 0.000 1.150 50 P CA 1.855 64.883 63.100 -0.120 0.000 0.843 50 P CB -0.018 31.670 31.700 -0.021 0.000 0.787 51 W N -1.598 119.706 121.300 0.005 0.000 2.699 51 W HA 0.077 4.738 4.660 0.002 0.000 0.249 51 W C 1.181 177.700 176.519 0.000 0.000 1.280 51 W CA 0.021 57.361 57.345 -0.007 0.000 1.345 51 W CB -1.213 28.223 29.460 -0.041 0.000 1.128 51 W HN -0.056 nan 8.180 nan 0.000 0.642 52 I N 1.420 121.890 120.570 -0.167 0.000 3.427 52 I HA -0.040 4.132 4.170 0.003 0.000 0.288 52 I C 2.344 178.574 176.117 0.188 0.000 1.249 52 I CA 0.810 62.087 61.300 -0.038 0.000 1.421 52 I CB -0.277 37.643 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 0.145 0.000 2.160 53 E HA -0.281 4.071 4.350 0.003 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 0.200 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 0.961 120.854 119.800 0.154 0.000 2.541 54 Q HA -0.028 4.314 4.340 0.003 0.000 0.215 54 Q C 0.111 176.173 176.000 0.105 0.000 0.977 54 Q CA 0.491 56.368 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 4.628 4.350 0.003 0.000 0.269 55 E C 0.130 176.793 176.600 0.105 0.000 1.047 55 E CA 0.090 56.448 56.400 -0.069 0.000 0.874 55 E CB 1.090 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 2.077 110.927 108.800 0.083 0.000 2.606 56 G HA2 0.142 4.104 3.960 0.003 0.000 0.252 56 G HA3 0.142 4.104 3.960 0.003 0.000 0.252 56 G C -1.673 173.374 174.900 0.245 0.000 1.206 56 G CA -0.959 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 -0.855 119.457 120.200 0.186 0.000 2.058 58 E HA -0.228 4.124 4.350 0.003 0.000 0.194 58 E C 1.880 178.547 176.600 0.110 0.000 0.997 58 E CA 1.438 57.919 56.400 0.136 0.000 0.801 58 E CB -0.916 28.858 29.700 0.124 0.000 0.746 58 E HN 0.258 nan 8.360 nan 0.000 0.450 59 Y N -0.252 119.994 120.300 -0.089 0.000 2.081 59 Y HA -0.275 4.277 4.550 0.003 0.000 0.280 59 Y C 2.200 177.923 175.900 -0.295 0.000 1.163 59 Y CA 2.589 60.531 58.100 -0.264 0.000 1.135 59 Y CB -0.811 37.364 38.460 -0.474 0.000 0.970 59 Y HN 0.075 nan 8.280 nan 0.000 0.498 60 W N 0.611 122.055 121.300 0.242 0.000 2.358 60 W HA -0.150 4.512 4.660 0.003 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 -0.645 28.919 29.460 0.173 0.000 1.138 60 W HN 0.093 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 -0.180 4.462 4.640 0.003 0.000 0.195 61 D C 2.202 178.509 176.300 0.011 0.000 0.989 61 D CA 1.418 55.492 54.000 0.123 0.000 0.827 61 D CB -0.287 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 -0.103 4.239 4.340 0.003 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 -0.155 0.000 0.952 62 R CB -0.200 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 4.595 4.740 0.003 0.000 0.193 63 N C 1.604 176.853 175.510 -0.434 0.000 1.037 63 N CA 2.156 54.872 53.050 -0.556 0.000 0.851 63 N CB -0.300 37.931 38.487 -0.427 0.000 1.027 63 N HN 0.249 nan 8.380 nan 0.000 0.422 64 T N 2.032 116.555 114.554 -0.052 0.000 2.699 64 T HA -0.149 4.203 4.350 0.003 0.000 0.268 64 T C 1.873 176.547 174.700 -0.043 0.000 1.036 64 T CA 1.177 63.348 62.100 0.118 0.000 1.147 64 T CB -0.162 68.851 68.868 0.243 0.000 0.862 64 T HN 0.251 nan 8.240 nan 0.000 0.446 65 Q N 0.663 120.407 119.800 -0.092 0.000 2.046 65 Q HA 0.103 4.445 4.340 0.003 0.000 0.200 65 Q C 2.493 178.379 176.000 -0.190 0.000 0.975 65 Q CA 1.100 56.844 55.803 -0.098 0.000 0.836 65 Q CB -0.804 27.889 28.738 -0.076 0.000 0.896 65 Q HN 0.534 nan 8.270 nan 0.000 0.428 66 I N 0.109 120.485 120.570 -0.323 0.000 2.194 66 I HA -0.271 3.901 4.170 0.003 0.000 0.246 66 I C 1.881 177.788 176.117 -0.350 0.000 1.093 66 I CA 1.181 62.251 61.300 -0.383 0.000 1.355 66 I CB -0.326 37.333 38.000 -0.569 0.000 1.046 66 I HN 0.041 nan 8.210 nan 0.000 0.413 67 F N 1.090 120.780 119.950 -0.433 0.000 2.259 67 F HA -0.091 4.438 4.527 0.003 0.000 0.298 67 F C 2.406 177.857 175.800 -0.583 0.000 1.088 67 F CA 0.999 58.572 58.000 -0.711 0.000 1.358 67 F CB -0.824 37.188 39.000 -1.647 0.000 1.040 67 F HN -0.070 nan 8.300 nan 0.000 0.505 68 K N -0.522 119.760 120.400 -0.197 0.000 2.211 68 K HA -0.098 4.224 4.320 0.003 0.000 0.203 68 K C 1.922 178.508 176.600 -0.022 0.000 1.050 68 K CA 1.653 57.955 56.287 0.025 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 0.937 115.446 114.554 -0.075 0.000 2.770 69 T HA -0.048 4.304 4.350 0.003 0.000 0.258 69 T C 1.444 176.088 174.700 -0.093 0.000 1.039 69 T CA 1.060 63.117 62.100 -0.072 0.000 1.143 69 T CB -0.243 68.576 68.868 -0.082 0.000 0.866 69 T HN 0.155 nan 8.240 nan 0.000 0.428 70 N N 0.966 119.596 118.700 -0.117 0.000 2.137 70 N HA -0.094 4.648 4.740 0.003 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 37.592 38.487 -0.039 0.000 1.002 70 N HN 0.274 nan 8.380 nan 0.000 0.428 71 T N -0.076 114.165 114.554 -0.522 0.000 2.833 71 T HA -0.124 4.228 4.350 0.003 0.000 0.269 71 T C 1.726 176.323 174.700 -0.171 0.000 1.054 71 T CA 1.241 63.048 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 0.095 119.842 119.800 -0.089 0.000 2.123 72 Q HA 0.060 4.402 4.340 0.003 0.000 0.196 72 Q C 2.539 178.521 176.000 -0.030 0.000 0.958 72 Q CA 1.534 57.318 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 -0.249 114.279 114.554 -0.043 0.000 2.699 73 T HA -0.196 4.156 4.350 0.003 0.000 0.268 73 T C 1.313 175.965 174.700 -0.081 0.000 1.036 73 T CA 1.587 63.651 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 2.293 74 Y HA -0.030 4.522 4.550 0.003 0.000 0.291 74 Y C 2.738 178.607 175.900 -0.051 0.000 1.137 74 Y CA 0.765 58.808 58.100 -0.095 0.000 1.202 74 Y CB -0.272 38.093 38.460 -0.157 0.000 0.990 74 Y HN -0.040 nan 8.280 nan 0.000 0.537 75 R N 0.661 121.206 120.500 0.076 0.000 2.096 75 R HA -0.185 4.157 4.340 0.003 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 0.450 nan 8.270 nan 0.000 0.436 76 E N -0.678 119.505 120.200 -0.029 0.000 2.031 76 E HA -0.161 4.191 4.350 0.003 0.000 0.193 76 E C 2.038 178.575 176.600 -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 1.345 116.967 115.700 -0.130 0.000 2.380 77 S HA -0.207 4.265 4.470 0.003 0.000 0.229 77 S C 2.069 176.539 174.600 -0.217 0.000 1.043 77 S CA 1.051 59.135 58.200 -0.193 0.000 1.038 77 S CB -0.365 62.685 63.200 -0.251 0.000 0.872 77 S HN 0.181 nan 8.310 nan 0.000 0.456 78 L N 0.819 121.980 121.223 -0.103 0.000 2.012 78 L HA -0.158 4.184 4.340 0.003 0.000 0.210 78 L C 2.844 179.637 176.870 -0.128 0.000 1.073 78 L CA 1.500 56.300 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 0.124 120.558 120.500 -0.110 0.000 2.073 79 R HA -0.179 4.163 4.340 0.003 0.000 0.234 79 R C 2.076 178.239 176.300 -0.228 0.000 1.134 79 R CA 1.911 57.939 56.100 -0.119 0.000 0.952 79 R CB -0.164 30.088 30.300 -0.081 0.000 0.850 79 R HN 0.384 nan 8.270 nan 0.000 0.433 80 N N 0.792 119.299 118.700 -0.321 0.000 2.149 80 N HA -0.171 4.571 4.740 0.003 0.000 0.188 80 N C 1.791 176.736 175.510 -0.942 0.000 1.019 80 N CA 1.199 53.909 53.050 -0.567 0.000 0.857 80 N CB -0.284 37.876 38.487 -0.546 0.000 0.997 80 N HN 0.261 nan 8.380 nan 0.000 0.426 81 L N 0.392 121.181 121.223 -0.724 0.000 2.056 81 L HA -0.053 4.289 4.340 0.003 0.000 0.207 81 L C 2.347 179.066 176.870 -0.253 0.000 1.078 81 L CA 0.933 55.390 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 4.205 4.340 0.003 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 -0.781 29.455 30.300 -0.107 0.000 0.856 82 R HN 0.441 nan 8.270 nan 0.000 0.437 83 G N 0.744 109.462 108.800 -0.136 0.000 2.545 83 G HA2 -0.292 3.670 3.960 0.003 0.000 0.217 83 G HA3 -0.292 3.670 3.960 0.003 0.000 0.217 83 G C 0.908 175.834 174.900 0.045 0.000 1.218 83 G CA 0.929 45.985 45.100 -0.073 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 4.369 4.550 0.003 0.000 0.276 84 Y C 2.535 178.320 175.900 -0.191 0.000 1.189 84 Y CA 0.837 58.835 58.100 -0.171 0.000 1.130 84 Y CB -1.343 36.946 38.460 -0.286 0.000 0.959 84 Y HN 0.353 nan 8.280 nan 0.000 0.499 85 Y N -0.349 120.041 120.300 0.150 0.000 2.529 85 Y HA 0.047 4.599 4.550 0.003 0.000 0.290 85 Y C 1.137 177.073 175.900 0.060 0.000 1.177 85 Y CA 0.265 58.429 58.100 0.106 0.000 1.305 85 Y CB -0.395 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 1.053 119.847 118.700 0.157 0.000 2.741 86 N HA -0.230 4.511 4.740 0.003 0.000 0.250 86 N C -0.668 174.899 175.510 0.094 0.000 1.115 86 N CA 0.695 53.804 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 0.527 nan 8.380 nan 0.000 0.558 87 Q N 0.196 120.053 119.800 0.094 0.000 2.340 87 Q HA 0.302 4.644 4.340 0.003 0.000 0.249 87 Q C 0.428 176.473 176.000 0.075 0.000 0.957 87 Q CA 0.075 55.924 55.803 0.076 0.000 0.882 87 Q CB 1.073 29.800 28.738 -0.017 0.000 1.235 87 Q HN 0.213 nan 8.270 nan 0.000 0.439 88 S N 0.867 116.628 115.700 0.102 0.000 2.592 88 S HA 0.030 4.502 4.470 0.003 0.000 0.271 88 S C 0.204 174.870 174.600 0.109 0.000 1.326 88 S CA -0.643 57.608 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 2.413 122.657 120.200 0.074 0.000 2.424 89 E HA 0.236 4.588 4.350 0.003 0.000 0.237 89 E C 0.451 177.089 176.600 0.063 0.000 1.381 89 E CA 0.091 56.534 56.400 0.073 0.000 1.587 89 E CB -0.209 29.517 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 4.741 4.320 0.003 0.000 0.248 90 A C 0.947 178.536 177.584 0.009 0.000 1.211 90 A CA 0.238 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 0.220 nan 8.150 nan 0.000 0.593 91 G N -0.338 108.470 108.800 0.014 0.000 2.453 91 G HA2 0.501 4.463 3.960 0.003 0.000 0.323 91 G HA3 0.501 4.463 3.960 0.003 0.000 0.323 91 G C -0.421 174.286 174.900 -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 0.313 115.780 115.700 -0.387 0.000 2.592 92 S HA 0.499 4.971 4.470 0.003 0.000 0.271 92 S C -0.503 173.647 174.600 -0.749 0.000 1.326 92 S CA -0.251 57.728 58.200 -0.369 0.000 1.024 92 S CB 0.392 63.481 63.200 -0.186 0.000 0.921 92 S HN 0.555 nan 8.310 nan 0.000 0.527 93 H N 0.781 119.855 119.070 0.007 0.000 2.996 93 H HA 0.459 5.016 4.556 0.003 0.000 0.368 93 H C -1.013 174.360 175.328 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 3.364 124.023 120.570 0.149 0.000 2.498 94 I HA 0.332 4.504 4.170 0.003 0.000 0.290 94 I C -0.145 176.159 176.117 0.312 0.000 1.032 94 I CA -0.577 60.836 61.300 0.189 0.000 1.073 94 I CB 2.229 40.282 38.000 0.089 0.000 1.251 94 I HN 0.273 nan 8.210 nan 0.000 0.426 95 I N 5.898 126.677 120.570 0.348 0.000 2.330 95 I HA 0.326 4.498 4.170 0.003 0.000 0.289 95 I C -0.445 175.894 176.117 0.369 0.000 1.001 95 I CA -0.383 61.144 61.300 0.379 0.000 1.193 95 I CB 1.334 39.563 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 4.960 4.340 0.003 0.000 0.267 96 Q C -0.778 175.449 176.000 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 0.252 0.000 1.290 96 Q HN 0.490 nan 8.270 nan 0.000 0.449 97 R N 2.620 123.371 120.500 0.418 0.000 2.744 97 R HA 0.670 5.012 4.340 0.003 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 31.993 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 4.909 4.480 0.003 0.000 0.277 98 M C -1.787 174.613 176.300 0.167 0.000 0.995 98 M CA -0.936 54.424 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 5.611 4.550 0.003 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 1.731 40.245 38.460 0.089 0.000 1.288 99 Y HN 1.114 nan 8.280 nan 0.000 0.481 100 G N -0.608 108.373 108.800 0.303 0.000 2.325 100 G HA2 0.445 4.407 3.960 0.003 0.000 0.297 100 G HA3 0.445 4.407 3.960 0.003 0.000 0.297 100 G C -1.787 173.279 174.900 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 -0.128 118.604 118.600 0.220 0.000 2.456 101 c HA 0.843 5.415 4.570 0.003 0.000 0.325 101 c C -0.875 173.310 174.090 0.157 0.000 1.217 101 c CA -1.382 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 5.101 4.640 0.003 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 1.653 42.541 40.800 0.148 0.000 1.100 102 D HN 0.593 nan 8.370 nan 0.000 0.477 103 L N 2.230 123.511 121.223 0.096 0.000 2.331 103 L HA 0.543 4.885 4.340 0.003 0.000 0.278 103 L C 0.547 177.451 176.870 0.057 0.000 1.106 103 L CA 0.101 54.988 54.840 0.079 0.000 0.824 103 L CB 1.119 43.241 42.059 0.106 0.000 1.142 103 L HN 0.386 nan 8.230 nan 0.000 0.443 104 G N 4.002 112.825 108.800 0.038 0.000 2.489 104 G HA2 0.507 4.469 3.960 0.003 0.000 0.327 104 G HA3 0.507 4.469 3.960 0.003 0.000 0.327 104 G C -2.128 172.781 174.900 0.015 0.000 1.189 104 G CA -0.920 44.193 45.100 0.022 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 0.684 177.986 177.300 0.003 0.000 1.144 105 P CA 1.517 64.618 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 -1.499 118.902 120.400 0.003 0.000 2.378 106 D HA 0.047 4.689 4.640 0.003 0.000 0.227 106 D C 1.682 177.980 176.300 -0.002 0.000 1.012 106 D CA 0.962 54.962 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 0.698 109.499 108.800 0.002 0.000 2.458 107 G HA2 -0.410 3.552 3.960 0.003 0.000 0.237 107 G HA3 -0.410 3.552 3.960 0.003 0.000 0.237 107 G C 0.679 175.576 174.900 -0.004 0.000 1.113 107 G CA 0.424 45.523 45.100 -0.002 0.000 0.655 107 G HN 0.764 nan 8.290 nan 0.000 0.513 108 R N 0.190 120.688 120.500 -0.004 0.000 2.517 108 R HA 0.761 5.103 4.340 0.003 0.000 0.250 108 R C 0.549 176.853 176.300 0.006 0.000 1.213 108 R CA -0.657 55.440 56.100 -0.005 0.000 1.146 108 R CB 0.394 30.688 30.300 -0.009 0.000 1.279 108 R HN 0.554 nan 8.270 nan 0.000 0.597 109 L N 0.972 122.198 121.223 0.005 0.000 2.490 109 L HA 0.021 4.363 4.340 0.003 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 0.854 42.919 42.059 0.009 0.000 1.123 109 L HN 0.768 nan 8.230 nan 0.000 0.484 110 L N 4.349 125.597 121.223 0.042 0.000 2.515 110 L HA 0.425 4.767 4.340 0.003 0.000 0.223 110 L C 0.352 177.251 176.870 0.047 0.000 1.079 110 L CA 0.509 55.374 54.840 0.040 0.000 0.857 110 L CB -0.157 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 -1.342 119.200 120.500 0.072 0.000 2.764 111 R HA 0.466 4.808 4.340 0.003 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 31.111 30.300 0.078 0.000 1.266 111 R HN 0.129 nan 8.270 nan 0.000 0.454 112 G N 2.213 110.987 108.800 -0.043 0.000 2.420 112 G HA2 0.435 4.397 3.960 0.003 0.000 0.284 112 G HA3 0.435 4.397 3.960 0.003 0.000 0.284 112 G C -0.917 173.897 174.900 -0.142 0.000 1.177 112 G CA -0.115 44.994 45.100 0.015 0.000 0.841 112 G HN 0.519 nan 8.290 nan 0.000 0.527 113 H N 0.452 119.592 119.070 0.118 0.000 2.759 113 H HA 0.368 4.925 4.556 0.002 0.000 0.354 113 H C -1.579 173.865 175.328 0.194 0.000 1.074 113 H CA -0.507 55.620 56.048 0.132 0.000 1.226 113 H CB 2.860 32.695 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 4.776 4.640 0.003 0.000 0.233 114 D C -1.188 175.309 176.300 0.329 0.000 1.348 114 D CA -0.304 53.883 54.000 0.311 0.000 0.983 114 D CB 0.999 41.963 40.800 0.273 0.000 1.416 114 D HN 0.398 nan 8.370 nan 0.000 0.558 115 Q N 1.269 121.264 119.800 0.325 0.000 2.331 115 Q HA 0.642 4.984 4.340 0.003 0.000 0.267 115 Q C -1.026 175.176 176.000 0.336 0.000 1.006 115 Q CA -0.824 55.167 55.803 0.313 0.000 0.818 115 Q CB 2.351 31.250 28.738 0.269 0.000 1.276 115 Q HN 0.253 nan 8.270 nan 0.000 0.450 116 S N 1.097 117.011 115.700 0.356 0.000 2.532 116 S HA 0.906 5.378 4.470 0.003 0.000 0.301 116 S C -1.397 173.417 174.600 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 2.585 125.610 122.820 0.341 0.000 2.527 117 A HA 0.803 5.125 4.320 0.003 0.000 0.293 117 A C -2.127 175.652 177.584 0.326 0.000 1.117 117 A CA -0.514 51.716 52.037 0.322 0.000 0.723 117 A CB 1.394 20.544 19.000 0.249 0.000 1.313 117 A HN 0.899 nan 8.150 nan 0.000 0.411 118 Y N 0.719 121.082 120.300 0.105 0.000 2.354 118 Y HA 0.447 4.999 4.550 0.003 0.000 0.330 118 Y C -0.449 175.446 175.900 -0.007 0.000 1.011 118 Y CA -1.101 56.995 58.100 -0.008 0.000 1.099 118 Y CB 1.305 39.663 38.460 -0.170 0.000 1.179 118 Y HN 0.883 nan 8.280 nan 0.000 0.442 119 D N 4.377 124.566 120.400 -0.351 0.000 2.751 119 D HA -0.186 4.456 4.640 0.003 0.000 0.233 119 D C 1.258 177.471 176.300 -0.145 0.000 1.149 119 D CA 2.142 55.930 54.000 -0.354 0.000 0.682 119 D CB -1.114 39.320 40.800 -0.609 0.000 1.068 119 D HN 1.283 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 3.603 3.960 0.003 0.000 0.242 120 G HA3 -0.359 3.603 3.960 0.003 0.000 0.242 120 G C 0.427 175.354 174.900 0.045 0.000 1.033 120 G CA 0.692 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 1.082 121.510 120.400 0.046 0.000 2.087 121 K HA 0.464 4.786 4.320 0.003 0.000 0.255 121 K C -0.702 176.003 176.600 0.174 0.000 0.988 121 K CA -0.752 55.591 56.287 0.094 0.000 0.915 121 K CB 0.867 33.414 32.500 0.079 0.000 1.043 121 K HN 0.176 nan 8.250 nan 0.000 0.457 122 D N 0.659 121.164 120.400 0.175 0.000 2.455 122 D HA -0.043 4.599 4.640 0.003 0.000 0.241 122 D C -0.039 176.438 176.300 0.294 0.000 1.138 122 D CA 0.643 54.771 54.000 0.214 0.000 0.877 122 D CB 0.388 41.284 40.800 0.159 0.000 1.187 122 D HN 0.411 nan 8.370 nan 0.000 0.451 123 Y N 2.560 122.956 120.300 0.159 0.000 2.583 123 Y HA 0.453 5.004 4.550 0.003 0.000 0.270 123 Y C -0.112 175.831 175.900 0.072 0.000 1.113 123 Y CA 0.019 58.202 58.100 0.138 0.000 1.307 123 Y CB 0.525 39.074 38.460 0.149 0.000 1.369 123 Y HN 0.415 nan 8.280 nan 0.000 0.506 124 I N 0.544 121.172 120.570 0.096 0.000 2.827 124 I HA 0.665 4.837 4.170 0.003 0.000 0.298 124 I C -1.874 174.397 176.117 0.256 0.000 1.235 124 I CA -1.022 60.291 61.300 0.022 0.000 1.021 124 I CB 2.092 39.952 38.000 -0.233 0.000 1.259 124 I HN 0.138 nan 8.210 nan 0.000 0.427 125 A N 6.187 129.206 122.820 0.332 0.000 2.455 125 A HA 0.642 4.964 4.320 0.003 0.000 0.300 125 A C -1.752 176.086 177.584 0.424 0.000 1.040 125 A CA -0.503 51.756 52.037 0.369 0.000 0.697 125 A CB 1.603 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 2.269 123.674 121.223 0.303 0.000 2.361 126 L HA 0.293 4.635 4.340 0.003 0.000 0.278 126 L C 0.246 177.031 176.870 -0.142 0.000 1.113 126 L CA 0.201 54.920 54.840 -0.201 0.000 0.849 126 L CB -0.197 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 2.847 121.433 118.700 -0.191 0.000 2.381 127 N HA -0.045 4.697 4.740 0.003 0.000 0.241 127 N C 0.794 176.217 175.510 -0.145 0.000 1.279 127 N CA -0.035 52.943 53.050 -0.120 0.000 0.896 127 N CB 0.417 38.844 38.487 -0.100 0.000 1.118 127 N HN 0.646 nan 8.380 nan 0.000 0.438 128 E N 0.727 120.861 120.200 -0.109 0.000 2.187 128 E HA -0.231 4.121 4.350 0.003 0.000 0.199 128 E C 0.583 177.116 176.600 -0.112 0.000 1.004 128 E CA 1.377 57.706 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 -0.359 119.978 120.400 -0.105 0.000 2.363 129 D HA -0.120 4.522 4.640 0.003 0.000 0.226 129 D C 0.557 176.785 176.300 -0.120 0.000 1.020 129 D CA 0.083 54.026 54.000 -0.095 0.000 0.892 129 D CB -0.429 40.324 40.800 -0.079 0.000 0.900 129 D HN 0.280 nan 8.370 nan 0.000 0.531 130 L N -0.193 120.933 121.223 -0.163 0.000 3.839 130 L HA -0.291 4.051 4.340 0.003 0.000 0.416 130 L C 0.674 177.407 176.870 -0.229 0.000 1.195 130 L CA 0.708 55.432 54.840 -0.193 0.000 0.946 130 L CB -2.567 39.423 42.059 -0.115 0.000 1.891 130 L HN 0.404 nan 8.230 nan 0.000 0.963 131 S N -5.198 110.340 115.700 -0.270 0.000 2.658 131 S HA 0.186 4.658 4.470 0.003 0.000 0.277 131 S C 0.555 174.966 174.600 -0.315 0.000 1.078 131 S CA 0.236 58.291 58.200 -0.241 0.000 1.124 131 S CB 0.808 63.935 63.200 -0.122 0.000 1.016 131 S HN 0.215 nan 8.310 nan 0.000 0.543 132 S N 0.758 116.268 115.700 -0.317 0.000 2.713 132 S HA 0.743 5.215 4.470 0.003 0.000 0.283 132 S C -1.214 173.148 174.600 -0.398 0.000 1.161 132 S CA -0.638 57.421 58.200 -0.234 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 -0.315 121.003 121.300 0.029 0.000 2.962 133 W HA 0.512 5.173 4.660 0.002 0.000 0.341 133 W C -0.705 175.813 176.519 -0.001 0.000 1.155 133 W CA -0.647 56.717 57.345 0.032 0.000 1.165 133 W CB 1.729 31.211 29.460 0.037 0.000 1.435 133 W HN 0.336 nan 8.180 nan 0.000 0.546 134 T N 2.228 116.950 114.554 0.279 0.000 2.892 134 T HA 0.593 4.945 4.350 0.003 0.000 0.311 134 T C -0.367 174.373 174.700 0.067 0.000 1.033 134 T CA -0.458 61.720 62.100 0.130 0.000 0.991 134 T CB 0.655 69.585 68.868 0.102 0.000 0.981 134 T HN 0.492 nan 8.240 nan 0.000 0.457 135 A N 2.304 125.115 122.820 -0.016 0.000 2.331 135 A HA 0.807 5.129 4.320 0.003 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 0.449 19.324 19.000 -0.209 0.000 1.074 135 A HN 0.940 nan 8.150 nan 0.000 0.497 136 A N 2.218 124.971 122.820 -0.111 0.000 1.832 136 A HA 0.165 4.487 4.320 0.003 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 -2.430 117.957 120.400 -0.022 0.000 2.442 137 D HA 0.276 4.918 4.640 0.003 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 0.612 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 0.174 114.655 114.554 -0.123 0.000 2.653 138 T HA -0.223 4.129 4.350 0.003 0.000 0.268 138 T C 2.046 176.566 174.700 -0.299 0.000 1.035 138 T CA 2.103 64.090 62.100 -0.189 0.000 1.154 138 T CB -0.685 68.085 68.868 -0.163 0.000 0.862 138 T HN 0.636 nan 8.240 nan 0.000 0.441 139 A N 1.826 124.445 122.820 -0.334 0.000 1.948 139 A HA 0.042 4.364 4.320 0.003 0.000 0.220 139 A C 2.733 180.063 177.584 -0.423 0.000 1.177 139 A CA 2.117 53.898 52.037 -0.426 0.000 0.636 139 A CB -1.266 17.468 19.000 -0.442 0.000 0.815 139 A HN 0.620 nan 8.150 nan 0.000 0.449 140 A N -0.882 121.594 122.820 -0.573 0.000 1.972 140 A HA -0.201 4.121 4.320 0.003 0.000 0.219 140 A C 2.071 179.279 177.584 -0.628 0.000 1.169 140 A CA 1.550 52.970 52.037 -1.029 0.000 0.635 140 A CB -0.510 17.884 19.000 -1.010 0.000 0.810 140 A HN 0.692 nan 8.150 nan 0.000 0.446 141 Q N -0.536 119.000 119.800 -0.440 0.000 2.167 141 Q HA -0.089 4.253 4.340 0.003 0.000 0.202 141 Q C 1.940 177.722 176.000 -0.365 0.000 0.970 141 Q CA 1.294 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 2.163 142 I HA -0.250 3.922 4.170 0.003 0.000 0.240 142 I C 2.168 178.033 176.117 -0.421 0.000 1.081 142 I CA 1.257 62.259 61.300 -0.497 0.000 1.353 142 I CB -0.512 36.949 38.000 -0.899 0.000 1.054 142 I HN 0.158 nan 8.210 nan 0.000 0.407 143 T N 0.013 114.282 114.554 -0.474 0.000 2.746 143 T HA -0.273 4.079 4.350 0.003 0.000 0.267 143 T C 1.849 176.107 174.700 -0.737 0.000 1.039 143 T CA 1.494 63.243 62.100 -0.584 0.000 1.142 143 T CB -0.323 68.147 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 4.122 4.340 0.003 0.000 0.204 144 Q C 2.483 178.317 176.000 -0.276 0.000 0.984 144 Q CA 1.565 57.051 55.803 -0.527 0.000 0.846 144 Q CB -0.049 28.485 28.738 -0.340 0.000 0.902 144 Q HN 0.238 nan 8.270 nan 0.000 0.421 145 R N 0.482 120.852 120.500 -0.216 0.000 2.083 145 R HA -0.122 4.220 4.340 0.003 0.000 0.237 145 R C 2.131 178.399 176.300 -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 -1.198 119.156 120.400 -0.077 0.000 1.985 146 K HA -0.172 4.150 4.320 0.003 0.000 0.210 146 K C 1.870 178.581 176.600 0.185 0.000 1.047 146 K CA 1.648 57.960 56.287 0.042 0.000 0.932 146 K CB -0.342 32.190 32.500 0.054 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 4.544 4.660 0.003 0.000 0.264 147 W C 1.635 178.157 176.519 0.004 0.000 1.229 147 W CA 0.774 58.020 57.345 -0.165 0.000 1.208 147 W CB -0.526 28.654 29.460 -0.466 0.000 1.127 147 W HN 0.304 nan 8.180 nan 0.000 0.588 148 E N -0.740 119.591 120.200 0.220 0.000 2.102 148 E HA 0.013 4.365 4.350 0.003 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 0.224 0.000 0.821 148 E CB -0.361 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 1.147 124.025 122.820 0.098 0.000 2.015 149 A HA 0.012 4.334 4.320 0.003 0.000 0.219 149 A C 2.175 179.797 177.584 0.064 0.000 1.163 149 A CA 1.415 53.491 52.037 0.065 0.000 0.646 149 A CB -0.256 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 -1.575 121.295 122.820 0.083 0.000 2.275 150 A HA 0.351 4.673 4.320 0.003 0.000 0.212 150 A C 1.109 178.716 177.584 0.039 0.000 1.201 150 A CA 0.342 52.408 52.037 0.049 0.000 0.843 150 A CB -0.249 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 -1.430 119.120 120.500 0.082 0.000 3.416 151 R HA -0.166 4.176 4.340 0.003 0.000 0.263 151 R C 0.683 177.024 176.300 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 -0.637 119.330 119.914 0.088 0.000 2.358 152 V HA -0.279 3.843 4.120 0.003 0.000 0.246 152 V C 2.617 178.788 176.094 0.128 0.000 1.047 152 V CA 2.217 64.525 62.300 0.013 0.000 1.035 152 V CB -0.480 31.233 31.823 -0.184 0.000 0.658 152 V HN 0.697 nan 8.190 nan 0.000 0.452 153 A N -0.041 122.955 122.820 0.294 0.000 1.903 153 A HA -0.299 4.023 4.320 0.003 0.000 0.219 153 A C 2.170 179.752 177.584 -0.003 0.000 1.191 153 A CA 2.222 54.309 52.037 0.084 0.000 0.638 153 A CB -0.516 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 -0.414 119.802 120.200 0.027 0.000 2.051 154 E HA -0.255 4.097 4.350 0.003 0.000 0.192 154 E C 2.299 178.905 176.600 0.010 0.000 0.991 154 E CA 1.523 57.928 56.400 0.009 0.000 0.799 154 E CB -0.358 29.352 29.700 0.018 0.000 0.748 154 E HN 0.802 nan 8.360 nan 0.000 0.449 155 Q N 0.649 120.455 119.800 0.010 0.000 2.096 155 Q HA -0.140 4.202 4.340 0.003 0.000 0.204 155 Q C 2.464 178.484 176.000 0.033 0.000 0.982 155 Q CA 1.066 56.873 55.803 0.007 0.000 0.850 155 Q CB -0.193 28.526 28.738 -0.031 0.000 0.901 155 Q HN 0.280 nan 8.270 nan 0.000 0.422 156 L N 0.307 121.540 121.223 0.018 0.000 2.017 156 L HA -0.220 4.122 4.340 0.003 0.000 0.208 156 L C 2.743 179.667 176.870 0.089 0.000 1.073 156 L CA 1.280 56.154 54.840 0.057 0.000 0.745 156 L CB -0.353 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 4.107 4.340 0.003 0.000 0.239 157 R C 2.302 178.621 176.300 0.032 0.000 1.137 157 R CA 1.739 57.843 56.100 0.006 0.000 0.943 157 R CB -0.357 29.927 30.300 -0.026 0.000 0.850 157 R HN 0.356 nan 8.270 nan 0.000 0.433 158 A N 0.078 122.925 122.820 0.045 0.000 1.917 158 A HA -0.255 4.067 4.320 0.003 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 0.302 120.615 120.300 0.023 0.000 2.133 159 Y HA -0.164 4.387 4.550 0.003 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 0.865 122.033 121.223 -0.092 0.000 2.012 160 L HA -0.218 4.124 4.340 0.003 0.000 0.210 160 L C 2.314 179.117 176.870 -0.111 0.000 1.073 160 L CA 2.052 56.814 54.840 -0.130 0.000 0.748 160 L CB -1.645 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 4.249 4.350 0.003 0.000 0.193 161 E C 1.800 178.369 176.600 -0.052 0.000 0.985 161 E CA 0.884 57.261 56.400 -0.039 0.000 0.814 161 E CB -0.045 29.642 29.700 -0.021 0.000 0.752 161 E HN 0.583 nan 8.360 nan 0.000 0.466 162 G N 0.567 109.326 108.800 -0.070 0.000 2.754 162 G HA2 0.012 3.974 3.960 0.003 0.000 0.210 162 G HA3 0.012 3.974 3.960 0.003 0.000 0.210 162 G C 1.025 175.882 174.900 -0.072 0.000 2.092 162 G CA -0.370 44.699 45.100 -0.053 0.000 0.766 162 G HN 0.009 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 4.156 4.340 0.003 0.000 0.216 163 L C 2.899 179.809 176.870 0.067 0.000 1.084 163 L CA 1.633 56.533 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 4.419 4.570 0.003 0.000 0.279 164 c C 2.750 176.836 174.090 -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 1.082 120.965 119.914 -0.052 0.000 2.287 165 V HA -0.243 3.879 4.120 0.003 0.000 0.248 165 V C 2.365 178.433 176.094 -0.043 0.000 1.053 165 V CA 2.558 64.846 62.300 -0.021 0.000 1.027 165 V CB -0.992 30.812 31.823 -0.032 0.000 0.646 165 V HN 0.616 nan 8.190 nan 0.000 0.447 166 E N -1.064 119.095 120.200 -0.068 0.000 2.070 166 E HA -0.285 4.067 4.350 0.003 0.000 0.197 166 E C 2.013 178.467 176.600 -0.243 0.000 1.004 166 E CA 2.061 58.366 56.400 -0.159 0.000 0.805 166 E CB -0.286 29.301 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 4.566 4.660 0.003 0.000 0.286 167 W C 2.174 178.266 176.519 -0.711 0.000 1.221 167 W CA 0.169 57.266 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 4.217 4.340 0.003 0.000 0.208 168 L C 2.311 179.093 176.870 -0.147 0.000 1.071 168 L CA 1.901 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 -0.645 119.770 120.500 -0.141 0.000 2.103 169 R HA -0.231 4.111 4.340 0.003 0.000 0.242 169 R C 2.463 178.649 176.300 -0.189 0.000 1.142 169 R CA 1.908 57.922 56.100 -0.144 0.000 0.960 169 R CB -0.582 29.642 30.300 -0.127 0.000 0.858 169 R HN 0.420 nan 8.270 nan 0.000 0.439 170 R N 0.161 120.507 120.500 -0.256 0.000 2.083 170 R HA -0.197 4.145 4.340 0.003 0.000 0.237 170 R C 1.946 178.164 176.300 -0.136 0.000 1.137 170 R CA 1.746 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 0.939 121.158 120.300 -0.136 0.000 2.165 171 Y HA -0.179 4.373 4.550 0.003 0.000 0.286 171 Y C 2.225 177.748 175.900 -0.628 0.000 1.155 171 Y CA 0.923 58.808 58.100 -0.358 0.000 1.164 171 Y CB -0.776 37.442 38.460 -0.403 0.000 0.978 171 Y HN 0.069 nan 8.280 nan 0.000 0.513 172 L N -0.454 120.570 121.223 -0.330 0.000 2.083 172 L HA -0.213 4.129 4.340 0.003 0.000 0.209 172 L C 2.494 179.166 176.870 -0.329 0.000 1.083 172 L CA 1.702 56.291 54.840 -0.418 0.000 0.752 172 L CB -0.418 41.415 42.059 -0.377 0.000 0.899 172 L HN 0.116 nan 8.230 nan 0.000 0.433 173 E N 0.532 120.597 120.200 -0.225 0.000 2.028 173 E HA -0.178 4.174 4.350 0.003 0.000 0.191 173 E C 1.918 178.431 176.600 -0.144 0.000 0.988 173 E CA 1.335 57.640 56.400 -0.157 0.000 0.799 173 E CB -0.070 29.560 29.700 -0.117 0.000 0.755 173 E HN 0.304 nan 8.360 nan 0.000 0.447 174 N N -0.256 118.370 118.700 -0.125 0.000 2.137 174 N HA -0.099 4.643 4.740 0.003 0.000 0.190 174 N C 1.200 176.664 175.510 -0.076 0.000 1.017 174 N CA 1.550 54.576 53.050 -0.040 0.000 0.859 174 N CB -0.460 38.082 38.487 0.091 0.000 1.002 174 N HN 0.264 nan 8.380 nan 0.000 0.428 175 G N -0.101 108.486 108.800 -0.356 0.000 3.936 175 G HA2 0.055 4.017 3.960 0.003 0.000 0.296 175 G HA3 0.055 4.017 3.960 0.003 0.000 0.296 175 G C 1.056 175.749 174.900 -0.345 0.000 1.121 175 G CA -0.394 44.437 45.100 -0.449 0.000 0.899 175 G HN 0.160 nan 8.290 nan 0.000 0.542 176 K N 0.863 121.126 120.400 -0.227 0.000 2.052 176 K HA -0.207 4.115 4.320 0.003 0.000 0.215 176 K C 1.959 178.496 176.600 -0.105 0.000 1.053 176 K CA 1.701 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 -0.323 119.836 120.200 -0.069 0.000 2.267 177 E HA -0.149 4.203 4.350 0.003 0.000 0.197 177 E C 1.699 178.272 176.600 -0.044 0.000 0.998 177 E CA 1.503 57.882 56.400 -0.035 0.000 0.830 177 E CB -0.012 29.681 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 4.507 4.350 0.003 0.000 0.239 178 T C 2.053 176.637 174.700 -0.192 0.000 0.979 178 T CA -0.197 61.825 62.100 -0.130 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 1.156 122.246 121.223 -0.221 0.000 2.353 179 L HA -0.020 4.322 4.340 0.003 0.000 0.220 179 L C 2.044 178.905 176.870 -0.014 0.000 1.133 179 L CA 1.308 56.048 54.840 -0.166 0.000 0.798 179 L CB -0.474 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 -0.773 119.010 119.800 -0.027 0.000 2.149 180 Q HA 0.197 4.539 4.340 0.003 0.000 0.221 180 Q C -0.322 175.732 176.000 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 0.008 0.000 1.157 180 Q HN 0.184 nan 8.270 nan 0.000 0.487 181 R N 0.988 121.534 120.500 0.077 0.000 2.388 181 R HA 0.518 4.860 4.340 0.003 0.000 0.314 181 R C -0.697 175.692 176.300 0.148 0.000 0.959 181 R CA -0.443 55.709 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 2.256 125.183 122.820 0.178 0.000 2.462 182 A HA 0.110 4.432 4.320 0.003 0.000 0.243 182 A C -0.045 177.699 177.584 0.266 0.000 1.076 182 A CA -0.061 52.130 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 2.942 123.580 120.400 0.397 0.000 2.392 183 D HA 0.371 5.013 4.640 0.003 0.000 0.228 183 D C -2.477 174.090 176.300 0.444 0.000 1.074 183 D CA -1.618 52.590 54.000 0.347 0.000 0.838 183 D CB 1.447 42.440 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 -2.639 174.800 177.300 0.231 0.000 1.223 184 P CA -1.237 62.057 63.100 0.323 0.000 0.784 184 P CB 0.244 32.068 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 -0.280 62.893 63.100 0.121 0.000 0.800 185 P CB 0.820 32.434 31.700 -0.142 0.000 0.961 186 K N 1.947 122.462 120.400 0.192 0.000 2.284 186 K HA 0.323 4.645 4.320 0.003 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 0.403 33.005 32.500 0.170 0.000 1.088 186 K HN 0.505 nan 8.250 nan 0.000 0.478 187 T N -0.164 114.500 114.554 0.183 0.000 2.937 187 T HA 0.491 4.843 4.350 0.003 0.000 0.283 187 T C -0.427 174.444 174.700 0.285 0.000 1.012 187 T CA -0.764 61.450 62.100 0.191 0.000 0.997 187 T CB 1.318 70.238 68.868 0.087 0.000 1.136 187 T HN 0.835 nan 8.240 nan 0.000 0.551 188 H N -2.290 116.893 119.070 0.188 0.000 2.988 188 H HA 0.341 4.900 4.556 0.005 0.000 0.284 188 H C -2.420 173.087 175.328 0.297 0.000 1.284 188 H CA -0.883 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 2.859 123.009 119.914 0.394 0.000 2.370 189 V HA 0.361 4.483 4.120 0.003 0.000 0.283 189 V C 0.760 177.163 176.094 0.515 0.000 1.023 189 V CA -0.052 62.518 62.300 0.450 0.000 0.857 189 V CB 1.208 33.352 31.823 0.535 0.000 0.985 189 V HN 0.906 nan 8.190 nan 0.000 0.443 190 T N 1.041 115.825 114.554 0.384 0.000 2.907 190 T HA 0.512 4.864 4.350 0.003 0.000 0.284 190 T C -0.532 174.015 174.700 -0.255 0.000 1.004 190 T CA -0.561 61.628 62.100 0.148 0.000 1.063 190 T CB 1.505 70.513 68.868 0.233 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 4.846 4.556 0.003 0.000 0.333 191 H C -1.349 173.418 175.328 -0.935 0.000 0.979 191 H CA -0.648 54.771 56.048 -1.049 0.000 1.326 191 H CB 1.003 29.568 29.762 -1.996 0.000 1.600 191 H HN 0.882 nan 8.280 nan 0.000 0.520 192 H N 5.704 124.363 119.070 -0.686 0.000 2.658 192 H HA 0.258 4.815 4.556 0.003 0.000 0.337 192 H C -2.851 172.129 175.328 -0.581 0.000 1.009 192 H CA -1.938 53.824 56.048 -0.477 0.000 1.231 192 H CB 2.534 32.142 29.762 -0.257 0.000 1.508 192 H HN 0.473 nan 8.280 nan 0.000 0.517 193 P HA -0.021 nan 4.420 nan 0.000 0.280 193 P C 1.092 178.296 177.300 -0.160 0.000 1.244 193 P CA -0.333 62.596 63.100 -0.284 0.000 0.784 193 P CB 2.101 33.702 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 4.240 4.120 0.003 0.000 0.249 194 V C 0.846 176.896 176.094 -0.073 0.000 1.113 194 V CA 1.432 63.671 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 4.862 4.470 0.003 0.000 0.301 195 S C -0.402 174.148 174.600 -0.083 0.000 1.206 195 S CA -0.007 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 4.841 4.640 0.003 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 -0.240 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 4.770 4.556 0.003 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 0.545 120.769 120.200 0.041 0.000 2.340 198 E HA 0.741 5.093 4.350 0.003 0.000 0.273 198 E C -1.229 175.299 176.600 -0.119 0.000 0.891 198 E CA -0.806 55.571 56.400 -0.038 0.000 0.757 198 E CB 2.906 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 1.122 123.823 122.820 -0.198 0.000 2.539 199 A HA 0.723 5.045 4.320 0.003 0.000 0.296 199 A C -0.931 176.420 177.584 -0.387 0.000 1.073 199 A CA -0.854 50.969 52.037 -0.356 0.000 0.700 199 A CB 1.608 20.287 19.000 -0.535 0.000 1.296 199 A HN 0.452 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 4.858 4.350 0.003 0.000 0.291 200 T C -0.289 174.201 174.700 -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 68.906 68.868 -0.187 0.000 0.919 200 T HN 0.410 nan 8.240 nan 0.000 0.468 201 L N 4.021 124.984 121.223 -0.433 0.000 2.262 201 L HA 0.475 4.817 4.340 0.003 0.000 0.288 201 L C 0.628 177.387 176.870 -0.185 0.000 1.035 201 L CA -0.536 54.068 54.840 -0.393 0.000 0.820 201 L CB 0.876 42.499 42.059 -0.727 0.000 1.204 201 L HN 0.409 nan 8.230 nan 0.000 0.424 202 R N 3.125 123.660 120.500 0.059 0.000 2.246 202 R HA 0.297 4.639 4.340 0.003 0.000 0.332 202 R C -0.911 175.558 176.300 0.281 0.000 0.974 202 R CA -0.459 55.699 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 6.692 125.547 118.600 0.425 0.000 2.464 203 c HA 0.381 4.953 4.570 0.003 0.000 0.370 203 c C -0.576 173.531 174.090 0.029 0.000 1.267 203 c CA -0.617 55.832 56.329 0.201 0.000 1.781 203 c CB -0.786 41.649 42.510 -0.124 0.000 2.431 203 c HN 0.820 nan 8.230 nan 0.000 0.556 204 W N 4.023 125.252 121.300 -0.119 0.000 2.512 204 W HA 0.618 5.283 4.660 0.008 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 -0.477 0.000 1.307 204 W HN 0.876 nan 8.180 nan 0.000 0.567 205 A N 3.530 126.570 122.820 0.367 0.000 2.414 205 A HA 0.802 5.124 4.320 0.003 0.000 0.286 205 A C -1.738 176.143 177.584 0.495 0.000 1.073 205 A CA -0.489 51.715 52.037 0.279 0.000 0.727 205 A CB 0.340 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 0.764 122.264 121.223 0.461 0.000 2.327 206 L HA 0.872 5.214 4.340 0.003 0.000 0.258 206 L C 1.229 178.299 176.870 0.333 0.000 1.024 206 L CA 0.263 55.355 54.840 0.420 0.000 0.825 206 L CB 1.538 43.797 42.059 0.332 0.000 1.386 206 L HN 1.427 nan 8.230 nan 0.000 0.417 207 G N 0.499 109.394 108.800 0.157 0.000 2.283 207 G HA2 -0.289 3.673 3.960 0.003 0.000 0.280 207 G HA3 -0.289 3.673 3.960 0.003 0.000 0.280 207 G C -0.123 174.850 174.900 0.121 0.000 1.029 207 G CA 0.904 46.046 45.100 0.070 0.000 0.840 207 G HN 0.634 nan 8.290 nan 0.000 0.505 208 F N -1.814 118.203 119.950 0.111 0.000 2.411 208 F HA 0.883 5.411 4.527 0.003 0.000 0.324 208 F C -0.182 175.819 175.800 0.335 0.000 1.086 208 F CA -2.723 55.353 58.000 0.127 0.000 1.028 208 F CB 1.150 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 1.950 122.578 120.300 0.547 0.000 2.436 209 Y HA 0.440 4.994 4.550 0.006 0.000 0.327 209 Y C -2.960 173.304 175.900 0.606 0.000 1.138 209 Y CA -2.409 56.008 58.100 0.528 0.000 1.042 209 Y CB 1.997 40.629 38.460 0.286 0.000 1.302 209 Y HN 0.529 nan 8.280 nan 0.000 0.439 210 P HA 0.185 nan 4.420 nan 0.000 0.293 210 P C -0.075 177.393 177.300 0.280 0.000 1.298 210 P CA 0.542 63.435 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 -1.101 121.657 122.820 -0.102 0.000 2.066 211 A HA -0.084 4.238 4.320 0.003 0.000 0.218 211 A C 1.195 178.864 177.584 0.141 0.000 1.157 211 A CA 0.873 52.760 52.037 -0.251 0.000 0.670 211 A CB -1.085 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 0.379 120.624 120.200 0.076 0.000 2.341 212 E HA 0.356 4.708 4.350 0.003 0.000 0.256 212 E C -0.608 176.079 176.600 0.146 0.000 1.125 212 E CA 0.388 56.826 56.400 0.062 0.000 0.939 212 E CB -0.357 29.345 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 4.619 4.170 0.003 0.000 0.302 213 I C -1.310 174.750 176.117 -0.095 0.000 1.246 213 I CA -0.427 60.816 61.300 -0.096 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 7.021 121.517 114.554 -0.095 0.000 2.928 214 T HA 0.586 4.938 4.350 0.003 0.000 0.296 214 T C -1.154 173.497 174.700 -0.081 0.000 1.000 214 T CA -0.481 61.577 62.100 -0.071 0.000 0.989 214 T CB 1.382 70.226 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 5.306 4.340 0.003 0.000 0.268 215 L C -0.595 176.229 176.870 -0.076 0.000 0.964 215 L CA -0.854 53.928 54.840 -0.098 0.000 0.839 215 L CB 2.174 44.150 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 0.594 4.946 4.350 0.003 0.000 0.299 216 T C -1.223 173.469 174.700 -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 0.432 177.059 176.519 0.179 0.000 1.119 217 W CA -0.313 57.142 57.345 0.183 0.000 1.221 217 W CB 1.378 30.942 29.460 0.174 0.000 1.253 217 W HN 0.672 nan 8.180 nan 0.000 0.555 218 Q N 1.800 121.909 119.800 0.515 0.000 2.495 218 Q HA 0.574 4.916 4.340 0.003 0.000 0.287 218 Q C -1.092 175.042 176.000 0.223 0.000 1.078 218 Q CA -1.396 54.580 55.803 0.288 0.000 0.793 218 Q CB 3.116 31.947 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 4.514 4.340 0.003 0.000 0.298 219 R C -1.092 175.139 176.300 -0.115 0.000 1.018 219 R CA -0.036 55.929 56.100 -0.225 0.000 0.899 219 R CB 0.712 30.677 30.300 -0.559 0.000 1.181 219 R HN 0.795 nan 8.270 nan 0.000 0.444 220 D N 3.012 123.368 120.400 -0.074 0.000 3.077 220 D HA -0.222 4.420 4.640 0.003 0.000 0.217 220 D C 0.705 176.999 176.300 -0.011 0.000 1.162 220 D CA 1.658 55.637 54.000 -0.034 0.000 0.943 220 D CB -0.825 39.945 40.800 -0.051 0.000 1.122 220 D HN 1.028 nan 8.370 nan 0.000 0.413 221 G N -0.575 108.226 108.800 0.001 0.000 2.259 221 G HA2 -0.257 3.705 3.960 0.003 0.000 0.217 221 G HA3 -0.257 3.705 3.960 0.003 0.000 0.217 221 G C -0.054 174.829 174.900 -0.028 0.000 1.001 221 G CA 0.103 45.194 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 0.336 4.688 4.350 0.003 0.000 0.278 222 E C -0.150 176.458 176.600 0.014 0.000 1.032 222 E CA -0.436 55.958 56.400 -0.010 0.000 0.854 222 E CB 0.904 30.597 29.700 -0.011 0.000 1.046 222 E HN 0.436 nan 8.360 nan 0.000 0.409 223 D N 1.754 122.165 120.400 0.019 0.000 2.399 223 D HA -0.017 4.625 4.640 0.003 0.000 0.241 223 D C 0.402 176.755 176.300 0.088 0.000 1.133 223 D CA 0.261 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 0.862 120.751 119.800 0.148 0.000 2.175 224 Q HA 0.035 4.377 4.340 0.003 0.000 0.225 224 Q C 1.479 177.562 176.000 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 0.591 nan 8.270 nan 0.000 0.483 225 T N -1.104 113.514 114.554 0.107 0.000 2.718 225 T HA -0.282 4.070 4.350 0.003 0.000 0.266 225 T C 1.638 176.378 174.700 0.066 0.000 1.033 225 T CA 1.525 63.674 62.100 0.082 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 4.267 4.340 0.003 0.000 0.201 226 Q C 1.503 177.529 176.000 0.044 0.000 0.946 226 Q CA 1.192 57.021 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 4.654 4.640 0.003 0.000 0.211 227 D C -0.042 176.289 176.300 0.052 0.000 0.998 227 D CA 0.241 54.270 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 4.460 4.350 0.003 0.000 0.297 228 T C 0.226 174.987 174.700 0.102 0.000 0.956 228 T CA -0.187 61.995 62.100 0.137 0.000 1.123 228 T CB 1.931 70.934 68.868 0.224 0.000 0.902 228 T HN 0.012 nan 8.240 nan 0.000 0.528 229 E N 3.437 123.709 120.200 0.120 0.000 2.146 229 E HA 0.411 4.763 4.350 0.003 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 0.095 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 4.151 125.335 121.223 -0.064 0.000 2.333 230 L HA 0.453 4.795 4.340 0.003 0.000 0.269 230 L C -0.523 176.094 176.870 -0.422 0.000 1.010 230 L CA -0.957 53.757 54.840 -0.210 0.000 0.818 230 L CB 1.908 43.894 42.059 -0.121 0.000 1.306 230 L HN 0.408 nan 8.230 nan 0.000 0.430 231 V N -1.503 117.995 119.914 -0.693 0.000 2.630 231 V HA 0.600 4.722 4.120 0.003 0.000 0.305 231 V C -0.300 175.554 176.094 -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 32.542 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 4.567 4.350 0.003 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 4.820 119.328 114.554 -0.077 0.000 2.695 233 T HA -0.056 4.296 4.350 0.003 0.000 0.264 233 T C 0.266 174.976 174.700 0.017 0.000 0.993 233 T CA -0.010 62.090 62.100 0.001 0.000 1.248 233 T CB -0.480 68.389 68.868 0.002 0.000 0.946 233 T HN 0.426 nan 8.240 nan 0.000 0.526 234 R N 4.143 124.681 120.500 0.063 0.000 2.486 234 R HA 0.421 4.763 4.340 0.003 0.000 0.286 234 R C -3.122 173.297 176.300 0.199 0.000 0.999 234 R CA -2.663 53.496 56.100 0.099 0.000 0.993 234 R CB 0.384 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 0.074 177.390 177.300 0.026 0.000 1.235 235 P CA -0.052 63.154 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 3.501 126.271 122.820 -0.083 0.000 2.066 236 A HA 0.203 4.525 4.320 0.003 0.000 0.218 236 A C 1.686 179.242 177.584 -0.048 0.000 1.157 236 A CA 1.475 53.484 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 3.761 3.960 0.003 0.000 0.206 237 G HA3 -0.201 3.761 3.960 0.003 0.000 0.206 237 G C 0.054 174.908 174.900 -0.077 0.000 0.995 237 G CA 0.737 45.801 45.100 -0.060 0.000 0.651 237 G HN 0.885 nan 8.290 nan 0.000 0.511 238 D N -1.136 119.196 120.400 -0.113 0.000 2.620 238 D HA 0.402 5.044 4.640 0.003 0.000 0.260 238 D C 1.130 177.351 176.300 -0.132 0.000 1.367 238 D CA -0.160 53.780 54.000 -0.100 0.000 0.805 238 D CB -0.071 40.684 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 4.229 4.340 0.003 0.000 0.473 239 R C -0.048 175.982 176.300 -0.450 0.000 0.599 239 R CA 1.358 57.320 56.100 -0.230 0.000 1.436 239 R CB -2.458 27.789 30.300 -0.089 0.000 2.091 239 R HN 0.491 nan 8.270 nan 0.000 0.386 240 T N -1.621 112.645 114.554 -0.480 0.000 2.944 240 T HA 0.757 5.109 4.350 0.003 0.000 0.284 240 T C 0.007 174.150 174.700 -0.929 0.000 1.010 240 T CA -0.646 61.125 62.100 -0.549 0.000 1.025 240 T CB 1.335 70.076 68.868 -0.212 0.000 1.079 240 T HN 0.073 nan 8.240 nan 0.000 0.516 241 F N -0.263 119.349 119.950 -0.564 0.000 2.575 241 F HA 0.614 5.145 4.527 0.007 0.000 0.330 241 F C 0.604 175.953 175.800 -0.751 0.000 1.056 241 F CA -1.102 56.495 58.000 -0.671 0.000 0.964 241 F CB 1.984 40.554 39.000 -0.717 0.000 1.258 241 F HN 0.532 nan 8.300 nan 0.000 0.484 242 Q N 0.801 120.604 119.800 0.004 0.000 2.416 242 Q HA 0.704 5.046 4.340 0.003 0.000 0.279 242 Q C -1.279 174.939 176.000 0.364 0.000 1.101 242 Q CA -1.313 54.662 55.803 0.286 0.000 0.830 242 Q CB 3.534 32.453 28.738 0.302 0.000 1.402 242 Q HN 0.581 nan 8.270 nan 0.000 0.445 243 K N 0.964 121.589 120.400 0.375 0.000 2.675 243 K HA 0.368 4.690 4.320 0.003 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 1.572 34.166 32.500 0.157 0.000 1.438 243 K HN 0.788 nan 8.250 nan 0.000 0.389 244 W N 0.966 122.140 121.300 -0.210 0.000 3.213 244 W HA 0.784 5.448 4.660 0.006 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 1.316 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 1.790 124.841 122.820 0.386 0.000 2.343 245 A HA 0.844 5.166 4.320 0.003 0.000 0.308 245 A C -1.011 176.968 177.584 0.658 0.000 1.092 245 A CA -0.454 51.850 52.037 0.444 0.000 0.751 245 A CB 1.088 20.244 19.000 0.260 0.000 1.203 245 A HN 1.201 nan 8.150 nan 0.000 0.452 246 A N 1.366 124.515 122.820 0.548 0.000 2.356 246 A HA 0.900 5.222 4.320 0.003 0.000 0.323 246 A C -0.839 176.738 177.584 -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 20.723 19.000 0.072 0.000 1.273 246 A HN 2.022 nan 8.150 nan 0.000 0.452 247 V N 1.535 121.238 119.914 -0.352 0.000 3.048 247 V HA 0.518 4.640 4.120 0.003 0.000 0.303 247 V C -1.303 174.516 176.094 -0.458 0.000 1.214 247 V CA -0.442 61.612 62.300 -0.409 0.000 0.984 247 V CB 2.311 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 4.743 4.120 0.003 0.000 0.278 248 V C 0.002 175.873 176.094 -0.372 0.000 1.037 248 V CA -0.059 62.056 62.300 -0.309 0.000 0.900 248 V CB 1.542 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 3.698 123.351 119.914 -0.436 0.000 2.864 249 V HA 0.749 4.871 4.120 0.003 0.000 0.314 249 V C -2.884 173.096 176.094 -0.191 0.000 1.073 249 V CA -3.009 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 -0.209 177.125 177.300 0.057 0.000 1.274 250 P CA 0.138 63.252 63.100 0.023 0.000 0.770 250 P CB 0.728 32.464 31.700 0.060 0.000 0.867 251 S N 3.244 118.988 115.700 0.074 0.000 2.946 251 S HA 0.243 4.715 4.470 0.003 0.000 0.349 251 S C 1.501 176.171 174.600 0.117 0.000 1.189 251 S CA 1.108 59.368 58.200 0.101 0.000 1.285 251 S CB -1.098 62.165 63.200 0.105 0.000 1.010 251 S HN 0.863 nan 8.310 nan 0.000 0.538 252 G N 3.477 112.351 108.800 0.123 0.000 3.134 252 G HA2 -0.134 3.828 3.960 0.003 0.000 0.195 252 G HA3 -0.134 3.828 3.960 0.003 0.000 0.195 252 G C 0.435 175.418 174.900 0.139 0.000 1.054 252 G CA -0.309 44.863 45.100 0.120 0.000 0.828 252 G HN 0.571 nan 8.290 nan 0.000 0.462 253 E N 0.812 121.115 120.200 0.172 0.000 2.489 253 E HA 0.231 4.583 4.350 0.003 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 0.242 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 1.340 121.717 120.200 0.295 0.000 2.119 254 E HA -0.278 4.074 4.350 0.003 0.000 0.221 254 E C 1.804 178.656 176.600 0.420 0.000 1.062 254 E CA 1.606 58.202 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 -0.182 119.794 119.800 0.292 0.000 2.515 255 Q HA -0.123 4.219 4.340 0.003 0.000 0.215 255 Q C 1.766 177.884 176.000 0.196 0.000 0.983 255 Q CA 0.961 56.901 55.803 0.229 0.000 0.905 255 Q CB -0.105 28.716 28.738 0.139 0.000 0.961 255 Q HN 0.335 nan 8.270 nan 0.000 0.503 256 R N -0.872 119.734 120.500 0.177 0.000 2.240 256 R HA 0.029 4.371 4.340 0.003 0.000 0.203 256 R C -0.011 176.255 176.300 -0.057 0.000 1.011 256 R CA 0.163 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 0.144 nan 8.270 nan 0.000 0.468 257 Y N 0.960 121.382 120.300 0.204 0.000 2.313 257 Y HA 0.207 4.758 4.550 0.002 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 1.460 40.050 38.460 0.217 0.000 1.192 257 Y HN -0.095 nan 8.280 nan 0.000 0.487 258 T N -0.498 114.406 114.554 0.583 0.000 2.900 258 T HA 0.490 4.842 4.350 0.003 0.000 0.295 258 T C -0.980 173.738 174.700 0.030 0.000 1.044 258 T CA -0.902 61.367 62.100 0.282 0.000 0.995 258 T CB 1.285 70.244 68.868 0.151 0.000 1.072 258 T HN 0.758 nan 8.240 nan 0.000 0.473 259 c N 3.539 121.823 118.600 -0.527 0.000 2.355 259 c HA 0.587 5.159 4.570 0.003 0.000 0.332 259 c C -0.410 173.326 174.090 -0.591 0.000 1.255 259 c CA -0.407 55.407 56.329 -0.859 0.000 1.792 259 c CB -0.613 41.148 42.510 -1.250 0.000 2.300 259 c HN 1.003 nan 8.230 nan 0.000 0.515 260 H N 4.799 123.699 119.070 -0.282 0.000 2.638 260 H HA 0.378 4.937 4.556 0.004 0.000 0.317 260 H C -0.618 174.624 175.328 -0.144 0.000 1.006 260 H CA -0.292 55.663 56.048 -0.156 0.000 1.222 260 H CB 1.567 31.275 29.762 -0.090 0.000 1.419 260 H HN 0.498 nan 8.280 nan 0.000 0.489 261 V N 4.470 124.341 119.914 -0.072 0.000 2.465 261 V HA 0.163 4.285 4.120 0.003 0.000 0.279 261 V C 0.020 176.099 176.094 -0.025 0.000 1.045 261 V CA -0.467 61.789 62.300 -0.073 0.000 0.938 261 V CB 1.488 33.254 31.823 -0.095 0.000 0.986 261 V HN 0.736 nan 8.190 nan 0.000 0.467 262 Q N 3.292 123.074 119.800 -0.029 0.000 2.321 262 Q HA 0.676 5.018 4.340 0.003 0.000 0.270 262 Q C -1.196 174.827 176.000 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 31.174 28.738 -0.006 0.000 1.264 262 Q HN 0.885 nan 8.270 nan 0.000 0.448 263 H N 0.047 119.071 119.070 -0.076 0.000 3.151 263 H HA 0.035 4.593 4.556 0.002 0.000 0.333 263 H C -0.041 175.277 175.328 -0.017 0.000 1.093 263 H CA -0.449 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 2.243 122.172 120.200 -0.451 0.000 2.331 264 E HA -0.099 4.253 4.350 0.003 0.000 0.199 264 E C 1.113 177.584 176.600 -0.214 0.000 1.008 264 E CA 1.215 57.444 56.400 -0.286 0.000 0.843 264 E CB -0.056 29.502 29.700 -0.236 0.000 0.761 264 E HN 0.641 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 0.154 4.116 3.960 0.003 0.000 0.208 265 G HA3 0.154 4.116 3.960 0.003 0.000 0.208 265 G C 0.284 175.254 174.900 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 1.283 122.551 121.223 0.075 0.000 2.319 266 L HA 0.310 4.652 4.340 0.003 0.000 0.281 266 L C -1.073 175.817 176.870 0.034 0.000 1.005 266 L CA -1.922 52.961 54.840 0.072 0.000 0.828 266 L CB 2.479 44.586 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 1.226 64.338 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 0.222 120.635 120.400 0.021 0.000 2.427 268 K HA 0.365 4.687 4.320 0.003 0.000 0.252 268 K C -2.751 173.862 176.600 0.022 0.000 0.931 268 K CA -2.536 53.762 56.287 0.019 0.000 0.793 268 K CB 2.327 34.838 32.500 0.019 0.000 1.211 268 K HN -0.214 nan 8.250 nan 0.000 0.426 269 P HA 0.023 nan 4.420 nan 0.000 0.265 269 P C -0.304 177.008 177.300 0.020 0.000 1.222 269 P CA 0.037 63.154 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 3.427 124.648 121.223 -0.004 0.000 2.461 270 L HA 0.145 4.487 4.340 0.003 0.000 0.272 270 L C 0.908 177.709 176.870 -0.115 0.000 1.197 270 L CA 0.702 55.518 54.840 -0.041 0.000 0.836 270 L CB 0.045 42.079 42.059 -0.042 0.000 1.105 270 L HN 0.383 nan 8.230 nan 0.000 0.477 271 T N 3.787 118.242 114.554 -0.165 0.000 2.963 271 T HA 0.478 4.830 4.350 0.003 0.000 0.328 271 T C -0.305 174.244 174.700 -0.252 0.000 1.048 271 T CA -0.472 61.407 62.100 -0.368 0.000 1.033 271 T CB 0.874 69.592 68.868 -0.250 0.000 1.010 271 T HN 0.124 nan 8.240 nan 0.000 0.469 272 L N 2.412 123.467 121.223 -0.280 0.000 2.416 272 L HA 0.776 5.118 4.340 0.003 0.000 0.263 272 L C 0.459 177.294 176.870 -0.058 0.000 1.065 272 L CA -0.644 54.116 54.840 -0.133 0.000 0.798 272 L CB 0.979 42.976 42.059 -0.103 0.000 1.267 272 L HN 0.457 nan 8.230 nan 0.000 0.467 273 R N -0.995 119.552 120.500 0.078 0.000 2.690 273 R HA 0.199 4.541 4.340 0.003 0.000 0.269 273 R C -2.009 174.467 176.300 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 31.447 30.300 0.154 0.000 1.255 273 R HN 0.541 nan 8.270 nan 0.000 0.467 274 W N 2.380 123.800 121.300 0.200 0.000 2.251 274 W HA 0.288 4.950 4.660 0.004 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 5.699 125.385 120.200 -0.855 0.000 2.265 275 E HA 0.252 4.604 4.350 0.003 0.000 0.262 275 E C -2.349 173.539 176.600 -1.188 0.000 0.889 275 E CA -1.983 53.922 56.400 -0.825 0.000 0.789 275 E CB 1.524 31.016 29.700 -0.346 0.000 1.221 275 E HN 0.126 nan 8.360 nan 0.000 0.414 276 P HA 0.036 nan 4.420 nan 0.000 0.268 276 P C -0.767 176.314 177.300 -0.365 0.000 1.205 276 P CA 0.153 62.744 63.100 -0.848 0.000 0.771 276 P CB 0.837 32.172 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 4.472 4.470 0.003 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