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 2av7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRAVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.891 3.960 -0.115 0.000 0.244 1 G C 0.000 174.867 174.900 -0.055 0.000 0.946 1 G CA 0.000 45.118 45.100 0.030 0.000 0.502 2 S N 0.201 115.791 115.700 -0.183 0.000 2.585 2 S HA 0.627 5.028 4.470 -0.115 0.000 0.273 2 S C -0.551 173.740 174.600 -0.514 0.000 1.339 2 S CA -0.270 57.810 58.200 -0.200 0.000 1.028 2 S CB 0.064 63.189 63.200 -0.125 0.000 0.906 2 S HN 0.485 nan 8.310 nan 0.000 0.528 3 H N -0.002 119.033 119.070 -0.058 0.000 2.990 3 H HA 0.570 5.055 4.556 -0.118 0.000 0.343 3 H C -0.795 174.505 175.328 -0.046 0.000 1.270 3 H CA -0.720 55.280 56.048 -0.079 0.000 1.118 3 H CB 1.672 31.312 29.762 -0.204 0.000 1.861 3 H HN 0.680 nan 8.280 nan 0.000 0.544 4 S N 0.512 116.292 115.700 0.133 0.000 2.607 4 S HA 0.632 5.033 4.470 -0.115 0.000 0.273 4 S C -0.844 173.840 174.600 0.141 0.000 1.148 4 S CA -0.961 57.311 58.200 0.120 0.000 0.833 4 S CB 2.873 66.135 63.200 0.105 0.000 1.130 4 S HN 0.594 nan 8.310 nan 0.000 0.470 5 M N 1.801 121.496 119.600 0.159 0.000 2.327 5 M HA 0.631 5.042 4.480 -0.115 0.000 0.298 5 M C -1.661 174.720 176.300 0.136 0.000 1.065 5 M CA -0.356 55.053 55.300 0.181 0.000 0.916 5 M CB 1.602 34.338 32.600 0.227 0.000 1.630 5 M HN 0.786 nan 8.290 nan 0.000 0.442 6 R N 3.241 123.765 120.500 0.041 0.000 2.673 6 R HA 0.449 4.721 4.340 -0.115 0.000 0.281 6 R C -2.112 173.935 176.300 -0.422 0.000 0.991 6 R CA -0.613 55.375 56.100 -0.187 0.000 0.896 6 R CB 2.045 32.111 30.300 -0.389 0.000 1.201 6 R HN 0.683 nan 8.270 nan 0.000 0.457 7 Y N 1.411 121.437 120.300 -0.457 0.000 2.377 7 Y HA 0.487 4.972 4.550 -0.109 0.000 0.339 7 Y C -0.251 175.032 175.900 -1.028 0.000 1.011 7 Y CA -0.479 57.224 58.100 -0.661 0.000 1.093 7 Y CB 1.383 39.425 38.460 -0.697 0.000 1.201 7 Y HN 0.366 nan 8.280 nan 0.000 0.455 8 F N 3.668 123.272 119.950 -0.577 0.000 2.507 8 F HA 0.610 5.142 4.527 0.007 0.000 0.325 8 F C -1.109 174.287 175.800 -0.672 0.000 1.116 8 F CA -1.036 56.705 58.000 -0.432 0.000 0.930 8 F CB 1.167 40.062 39.000 -0.175 0.000 1.146 8 F HN 0.197 nan 8.300 nan 0.000 0.447 9 F N 0.572 120.609 119.950 0.145 0.000 2.547 9 F HA 0.634 5.102 4.527 -0.098 0.000 0.316 9 F C -0.211 175.677 175.800 0.146 0.000 1.121 9 F CA -0.852 57.187 58.000 0.065 0.000 0.911 9 F CB 2.424 41.537 39.000 0.189 0.000 1.179 9 F HN 0.230 nan 8.300 nan 0.000 0.443 10 T N 1.287 115.948 114.554 0.179 0.000 2.848 10 T HA 0.511 4.792 4.350 -0.115 0.000 0.285 10 T C -0.919 173.935 174.700 0.257 0.000 0.995 10 T CA -0.794 61.417 62.100 0.185 0.000 0.970 10 T CB 1.801 70.712 68.868 0.071 0.000 0.976 10 T HN 0.495 nan 8.240 nan 0.000 0.441 11 S N 1.884 117.775 115.700 0.318 0.000 2.532 11 S HA 0.757 5.158 4.470 -0.115 0.000 0.299 11 S C -1.022 173.696 174.600 0.197 0.000 1.105 11 S CA -0.528 57.886 58.200 0.357 0.000 1.018 11 S CB 0.839 64.299 63.200 0.433 0.000 1.021 11 S HN 0.506 nan 8.310 nan 0.000 0.483 12 V N 4.404 124.422 119.914 0.174 0.000 2.524 12 V HA 0.430 4.481 4.120 -0.115 0.000 0.297 12 V C -0.003 176.156 176.094 0.109 0.000 1.035 12 V CA -0.893 61.474 62.300 0.112 0.000 0.867 12 V CB 1.738 33.603 31.823 0.069 0.000 1.004 12 V HN 0.967 nan 8.190 nan 0.000 0.426 13 S N 5.200 120.965 115.700 0.108 0.000 2.565 13 S HA 0.545 4.946 4.470 -0.115 0.000 0.276 13 S C 0.012 174.650 174.600 0.064 0.000 1.326 13 S CA -0.659 57.601 58.200 0.101 0.000 1.045 13 S CB 0.572 63.852 63.200 0.133 0.000 0.918 13 S HN 0.771 nan 8.310 nan 0.000 0.505 14 R N 1.446 121.980 120.500 0.057 0.000 2.585 14 R HA 0.347 4.618 4.340 -0.115 0.000 0.278 14 R C -3.165 173.155 176.300 0.033 0.000 1.663 14 R CA -1.757 54.364 56.100 0.035 0.000 1.592 14 R CB 0.242 30.562 30.300 0.032 0.000 1.200 14 R HN 0.392 nan 8.270 nan 0.000 0.611 15 P HA -0.031 nan 4.420 nan 0.000 0.261 15 P C 0.926 178.240 177.300 0.022 0.000 1.183 15 P CA 1.229 64.348 63.100 0.033 0.000 0.761 15 P CB 0.785 32.506 31.700 0.035 0.000 0.785 16 G N 3.386 112.200 108.800 0.022 0.000 2.184 16 G HA2 -0.319 3.572 3.960 -0.115 0.000 0.264 16 G HA3 -0.319 3.572 3.960 -0.115 0.000 0.264 16 G C 0.796 175.706 174.900 0.015 0.000 0.975 16 G CA -0.140 44.970 45.100 0.017 0.000 0.642 16 G HN 0.578 nan 8.290 nan 0.000 0.536 17 R N -0.199 120.312 120.500 0.019 0.000 2.629 17 R HA 0.469 4.741 4.340 -0.115 0.000 0.408 17 R C 1.264 177.578 176.300 0.023 0.000 1.057 17 R CA 0.584 56.695 56.100 0.017 0.000 1.119 17 R CB 0.682 30.991 30.300 0.015 0.000 1.403 17 R HN 1.395 nan 8.270 nan 0.000 0.576 18 G N 1.252 110.067 108.800 0.025 0.000 2.482 18 G HA2 -0.219 3.672 3.960 -0.115 0.000 0.214 18 G HA3 -0.219 3.672 3.960 -0.115 0.000 0.214 18 G C -0.805 174.119 174.900 0.039 0.000 1.271 18 G CA -0.811 44.306 45.100 0.029 0.000 0.944 18 G HN 0.138 nan 8.290 nan 0.000 0.568 19 E N 1.821 122.048 120.200 0.045 0.000 2.398 19 E HA 0.345 4.626 4.350 -0.115 0.000 0.263 19 E C -1.980 174.667 176.600 0.078 0.000 1.046 19 E CA -1.051 55.385 56.400 0.058 0.000 0.908 19 E CB 0.237 29.974 29.700 0.061 0.000 0.963 19 E HN 0.245 nan 8.360 nan 0.000 0.431 20 P HA 0.016 nan 4.420 nan 0.000 0.266 20 P C -0.154 177.245 177.300 0.165 0.000 1.195 20 P CA 0.062 63.238 63.100 0.126 0.000 0.768 20 P CB 0.419 32.207 31.700 0.147 0.000 0.838 21 R N 3.099 123.693 120.500 0.157 0.000 2.389 21 R HA 0.411 4.682 4.340 -0.115 0.000 0.295 21 R C -1.254 175.219 176.300 0.288 0.000 1.075 21 R CA 0.065 56.270 56.100 0.174 0.000 1.005 21 R CB -0.333 30.029 30.300 0.104 0.000 0.987 21 R HN 0.403 nan 8.270 nan 0.000 0.452 22 F N 6.036 126.076 119.950 0.151 0.000 2.539 22 F HA 0.571 5.036 4.527 -0.102 0.000 0.318 22 F C -1.399 174.536 175.800 0.225 0.000 1.135 22 F CA -0.893 57.242 58.000 0.225 0.000 0.915 22 F CB 1.174 40.340 39.000 0.276 0.000 1.176 22 F HN 0.381 nan 8.300 nan 0.000 0.440 23 I N 5.783 126.090 120.570 -0.439 0.000 2.499 23 I HA 0.644 4.745 4.170 -0.115 0.000 0.288 23 I C -0.865 174.925 176.117 -0.544 0.000 1.048 23 I CA -0.968 60.117 61.300 -0.359 0.000 1.062 23 I CB 1.907 39.819 38.000 -0.147 0.000 1.238 23 I HN 0.780 nan 8.210 nan 0.000 0.426 24 A N 6.469 129.070 122.820 -0.366 0.000 2.331 24 A HA 0.884 5.135 4.320 -0.115 0.000 0.320 24 A C -0.660 176.820 177.584 -0.173 0.000 1.138 24 A CA -0.554 51.304 52.037 -0.297 0.000 0.790 24 A CB 1.596 20.572 19.000 -0.039 0.000 1.206 24 A HN 0.592 nan 8.150 nan 0.000 0.470 25 V N -0.303 119.498 119.914 -0.189 0.000 2.962 25 V HA 0.998 5.049 4.120 -0.115 0.000 0.313 25 V C 0.068 176.120 176.094 -0.071 0.000 1.099 25 V CA -0.158 62.078 62.300 -0.106 0.000 0.971 25 V CB 1.547 33.352 31.823 -0.030 0.000 1.028 25 V HN 1.438 nan 8.190 nan 0.000 0.430 26 G N 1.486 110.122 108.800 -0.273 0.000 2.495 26 G HA2 0.717 4.609 3.960 -0.115 0.000 0.318 26 G HA3 0.717 4.609 3.960 -0.115 0.000 0.318 26 G C -2.044 172.688 174.900 -0.281 0.000 1.257 26 G CA -0.657 44.160 45.100 -0.472 0.000 0.962 26 G HN 0.688 nan 8.290 nan 0.000 0.483 27 Y N 0.112 120.498 120.300 0.143 0.000 2.512 27 Y HA 0.548 5.065 4.550 -0.056 0.000 0.348 27 Y C -0.128 176.028 175.900 0.427 0.000 0.990 27 Y CA -0.759 57.574 58.100 0.389 0.000 1.033 27 Y CB 2.925 41.576 38.460 0.319 0.000 1.259 27 Y HN 0.387 nan 8.280 nan 0.000 0.461 28 V N 4.009 124.232 119.914 0.515 0.000 2.448 28 V HA 0.297 4.349 4.120 -0.115 0.000 0.295 28 V C -0.250 176.058 176.094 0.357 0.000 1.025 28 V CA -0.811 61.666 62.300 0.294 0.000 0.859 28 V CB 1.079 32.954 31.823 0.087 0.000 0.988 28 V HN 0.983 nan 8.190 nan 0.000 0.431 29 D N 3.278 123.851 120.400 0.288 0.000 3.740 29 D HA -0.248 4.323 4.640 -0.115 0.000 0.147 29 D C 0.521 177.017 176.300 0.326 0.000 0.885 29 D CA 1.828 55.985 54.000 0.261 0.000 1.051 29 D CB -0.309 40.665 40.800 0.289 0.000 0.480 29 D HN 0.720 nan 8.370 nan 0.000 0.469 30 D N 0.672 121.302 120.400 0.384 0.000 2.358 30 D HA 0.134 4.706 4.640 -0.115 0.000 0.224 30 D C -0.230 176.528 176.300 0.763 0.000 1.123 30 D CA 0.444 54.732 54.000 0.481 0.000 0.833 30 D CB 0.155 41.114 40.800 0.265 0.000 0.946 30 D HN 0.052 nan 8.370 nan 0.000 0.505 31 T N 0.986 115.954 114.554 0.689 0.000 2.791 31 T HA 0.151 4.432 4.350 -0.115 0.000 0.288 31 T C 0.018 174.886 174.700 0.280 0.000 0.999 31 T CA -0.537 61.853 62.100 0.485 0.000 0.952 31 T CB 2.356 71.484 68.868 0.434 0.000 0.938 31 T HN -0.052 nan 8.240 nan 0.000 0.444 32 Q N 2.490 122.212 119.800 -0.129 0.000 2.332 32 Q HA 0.239 4.510 4.340 -0.115 0.000 0.263 32 Q C -0.117 175.769 176.000 -0.190 0.000 0.979 32 Q CA 0.060 55.488 55.803 -0.625 0.000 0.885 32 Q CB 0.339 28.637 28.738 -0.733 0.000 1.218 32 Q HN 0.823 nan 8.270 nan 0.000 0.405 33 F N 2.057 121.789 119.950 -0.364 0.000 2.819 33 F HA 0.281 4.734 4.527 -0.123 0.000 0.325 33 F C -0.373 175.278 175.800 -0.250 0.000 1.041 33 F CA -0.410 57.339 58.000 -0.418 0.000 1.184 33 F CB 0.137 38.743 39.000 -0.658 0.000 1.019 33 F HN 0.170 nan 8.300 nan 0.000 0.590 34 V N 0.523 119.988 119.914 -0.749 0.000 3.160 34 V HA 0.891 4.942 4.120 -0.115 0.000 0.310 34 V C -0.890 175.053 176.094 -0.252 0.000 1.181 34 V CA -1.243 60.840 62.300 -0.362 0.000 1.047 34 V CB 1.915 33.575 31.823 -0.272 0.000 1.068 34 V HN 0.555 nan 8.190 nan 0.000 0.441 35 R N 0.893 121.342 120.500 -0.084 0.000 2.680 35 R HA 0.811 5.083 4.340 -0.115 0.000 0.269 35 R C -2.153 174.214 176.300 0.112 0.000 1.026 35 R CA -0.585 55.490 56.100 -0.041 0.000 0.889 35 R CB 1.906 32.152 30.300 -0.090 0.000 1.241 35 R HN 0.833 nan 8.270 nan 0.000 0.463 36 F N 1.479 121.402 119.950 -0.045 0.000 2.556 36 F HA 0.529 4.985 4.527 -0.119 0.000 0.314 36 F C -1.587 174.219 175.800 0.010 0.000 1.106 36 F CA -0.727 57.287 58.000 0.024 0.000 0.911 36 F CB 2.397 41.471 39.000 0.123 0.000 1.190 36 F HN 0.763 nan 8.300 nan 0.000 0.448 37 D N 2.311 122.286 120.400 -0.708 0.000 2.788 37 D HA 0.194 4.765 4.640 -0.115 0.000 0.247 37 D C 0.350 176.299 176.300 -0.584 0.000 1.236 37 D CA -0.106 53.648 54.000 -0.410 0.000 0.898 37 D CB 2.028 42.688 40.800 -0.234 0.000 1.401 37 D HN 0.482 nan 8.370 nan 0.000 0.549 38 S N 2.481 118.071 115.700 -0.182 0.000 2.474 38 S HA -0.133 4.269 4.470 -0.115 0.000 0.235 38 S C 0.988 175.567 174.600 -0.036 0.000 0.997 38 S CA 0.781 58.986 58.200 0.008 0.000 0.949 38 S CB 0.072 63.478 63.200 0.343 0.000 0.766 38 S HN 0.401 nan 8.310 nan 0.000 0.517 39 D N 1.670 122.033 120.400 -0.062 0.000 2.354 39 D HA 0.433 5.004 4.640 -0.115 0.000 0.209 39 D C 0.848 177.100 176.300 -0.080 0.000 1.015 39 D CA 0.530 54.504 54.000 -0.043 0.000 0.867 39 D CB 0.253 41.038 40.800 -0.025 0.000 0.933 39 D HN 0.591 nan 8.370 nan 0.000 0.520 40 A N 0.110 122.841 122.820 -0.148 0.000 2.287 40 A HA 0.584 4.835 4.320 -0.115 0.000 0.273 40 A C 1.412 178.926 177.584 -0.117 0.000 1.091 40 A CA 0.273 52.225 52.037 -0.141 0.000 0.817 40 A CB 0.725 19.617 19.000 -0.180 0.000 1.069 40 A HN 0.099 nan 8.150 nan 0.000 0.492 41 A N 0.257 123.025 122.820 -0.088 0.000 2.014 41 A HA 0.019 4.270 4.320 -0.115 0.000 0.218 41 A C 2.317 179.869 177.584 -0.053 0.000 1.163 41 A CA 2.055 54.057 52.037 -0.059 0.000 0.652 41 A CB -0.850 18.122 19.000 -0.047 0.000 0.808 41 A HN 1.547 nan 8.150 nan 0.000 0.449 42 S N -1.851 113.806 115.700 -0.073 0.000 2.395 42 S HA -0.103 4.298 4.470 -0.115 0.000 0.225 42 S C 0.887 175.486 174.600 -0.002 0.000 1.027 42 S CA 1.013 59.187 58.200 -0.044 0.000 0.965 42 S CB -0.207 62.958 63.200 -0.059 0.000 0.812 42 S HN 0.508 nan 8.310 nan 0.000 0.482 43 Q N 0.530 120.315 119.800 -0.027 0.000 2.494 43 Q HA -0.119 4.152 4.340 -0.115 0.000 0.272 43 Q C -0.795 175.398 176.000 0.322 0.000 1.145 43 Q CA 0.904 56.776 55.803 0.115 0.000 0.943 43 Q CB -1.474 27.352 28.738 0.148 0.000 1.338 43 Q HN 0.692 nan 8.270 nan 0.000 0.492 44 R N -0.378 120.266 120.500 0.240 0.000 2.807 44 R HA 0.573 4.844 4.340 -0.115 0.000 0.276 44 R C 0.231 176.782 176.300 0.419 0.000 0.979 44 R CA -1.329 54.955 56.100 0.306 0.000 0.928 44 R CB 0.868 31.248 30.300 0.133 0.000 1.191 44 R HN 0.133 nan 8.270 nan 0.000 0.471 45 M N 1.642 121.506 119.600 0.439 0.000 2.239 45 M HA 0.076 4.487 4.480 -0.115 0.000 0.348 45 M C -0.549 175.922 176.300 0.285 0.000 1.239 45 M CA 1.209 56.763 55.300 0.424 0.000 1.114 45 M CB 0.330 33.153 32.600 0.372 0.000 1.641 45 M HN 0.399 nan 8.290 nan 0.000 0.453 46 E N 6.143 126.428 120.200 0.143 0.000 2.266 46 E HA 0.505 4.786 4.350 -0.115 0.000 0.268 46 E C -2.573 173.952 176.600 -0.126 0.000 0.879 46 E CA -2.156 54.154 56.400 -0.151 0.000 0.762 46 E CB 1.565 31.179 29.700 -0.143 0.000 1.199 46 E HN 0.466 nan 8.360 nan 0.000 0.422 47 P HA 0.117 nan 4.420 nan 0.000 0.275 47 P C -0.233 176.974 177.300 -0.154 0.000 1.227 47 P CA -0.234 62.798 63.100 -0.113 0.000 0.781 47 P CB 0.954 32.526 31.700 -0.214 0.000 0.906 48 R N 0.863 121.261 120.500 -0.169 0.000 2.531 48 R HA 0.448 4.719 4.340 -0.115 0.000 0.316 48 R C 0.175 176.336 176.300 -0.231 0.000 0.955 48 R CA -0.237 55.745 56.100 -0.196 0.000 1.120 48 R CB 0.733 30.911 30.300 -0.203 0.000 1.361 48 R HN 0.524 nan 8.270 nan 0.000 0.534 49 A N 1.150 123.763 122.820 -0.345 0.000 2.414 49 A HA 0.618 4.870 4.320 -0.115 0.000 0.306 49 A C -2.172 175.139 177.584 -0.455 0.000 1.054 49 A CA -1.399 50.356 52.037 -0.471 0.000 0.724 49 A CB 1.887 20.336 19.000 -0.919 0.000 1.267 49 A HN -0.193 nan 8.150 nan 0.000 0.418 50 P HA -0.153 nan 4.420 nan 0.000 0.218 50 P C 1.338 178.619 177.300 -0.032 0.000 1.148 50 P CA 1.611 64.653 63.100 -0.097 0.000 0.822 50 P CB -0.016 31.684 31.700 -0.000 0.000 0.784 51 W N -1.371 119.943 121.300 0.023 0.000 2.519 51 W HA 0.061 4.647 4.660 -0.124 0.000 0.266 51 W C 1.302 177.842 176.519 0.036 0.000 1.253 51 W CA 0.040 57.396 57.345 0.019 0.000 1.274 51 W CB -1.367 28.088 29.460 -0.008 0.000 1.114 51 W HN -0.093 nan 8.180 nan 0.000 0.596 52 I N 1.934 122.360 120.570 -0.241 0.000 3.059 52 I HA -0.103 3.999 4.170 -0.115 0.000 0.270 52 I C 2.193 178.430 176.117 0.200 0.000 1.238 52 I CA 1.105 62.353 61.300 -0.086 0.000 1.478 52 I CB -0.362 37.446 38.000 -0.320 0.000 1.097 52 I HN -0.094 nan 8.210 nan 0.000 0.455 53 E N -0.092 120.201 120.200 0.155 0.000 2.267 53 E HA -0.204 4.077 4.350 -0.115 0.000 0.197 53 E C 1.114 177.869 176.600 0.257 0.000 0.998 53 E CA 0.629 57.155 56.400 0.209 0.000 0.830 53 E CB -0.032 29.695 29.700 0.045 0.000 0.751 53 E HN 0.498 nan 8.360 nan 0.000 0.491 54 Q N 0.188 120.108 119.800 0.201 0.000 2.222 54 Q HA 0.023 4.294 4.340 -0.115 0.000 0.206 54 Q C 1.080 177.180 176.000 0.168 0.000 0.877 54 Q CA 0.122 56.031 55.803 0.177 0.000 0.958 54 Q CB 0.706 29.520 28.738 0.128 0.000 1.075 54 Q HN 0.244 nan 8.270 nan 0.000 0.483 55 E N 0.641 120.936 120.200 0.160 0.000 2.077 55 E HA -0.057 4.224 4.350 -0.115 0.000 0.193 55 E C 0.721 177.393 176.600 0.119 0.000 0.989 55 E CA 1.171 57.572 56.400 0.002 0.000 0.800 55 E CB 0.126 29.510 29.700 -0.527 0.000 0.746 55 E HN 0.434 nan 8.360 nan 0.000 0.452 56 G N 0.057 109.024 108.800 0.278 0.000 2.640 56 G HA2 -0.107 3.784 3.960 -0.115 0.000 0.686 56 G HA3 -0.107 3.784 3.960 -0.115 0.000 0.686 56 G C -2.185 172.929 174.900 0.357 0.000 1.229 56 G CA -0.287 44.979 45.100 0.277 0.000 0.796 56 G HN -0.145 nan 8.290 nan 0.000 0.654 57 P HA -0.126 nan 4.420 nan 0.000 0.217 57 P C 1.373 178.810 177.300 0.228 0.000 1.148 57 P CA 1.652 64.934 63.100 0.305 0.000 0.828 57 P CB 0.291 32.110 31.700 0.199 0.000 0.783 58 E N -0.428 119.878 120.200 0.177 0.000 2.085 58 E HA -0.222 4.060 4.350 -0.115 0.000 0.194 58 E C 2.113 178.774 176.600 0.102 0.000 0.994 58 E CA 1.222 57.701 56.400 0.132 0.000 0.801 58 E CB -1.306 28.471 29.700 0.128 0.000 0.743 58 E HN 0.237 nan 8.360 nan 0.000 0.453 59 Y N -0.869 119.406 120.300 -0.041 0.000 2.070 59 Y HA -0.253 4.226 4.550 -0.118 0.000 0.280 59 Y C 1.988 177.716 175.900 -0.288 0.000 1.148 59 Y CA 2.450 60.414 58.100 -0.226 0.000 1.125 59 Y CB -0.594 37.647 38.460 -0.365 0.000 0.975 59 Y HN 0.127 nan 8.280 nan 0.000 0.492 60 W N 0.615 122.048 121.300 0.223 0.000 2.358 60 W HA -0.174 4.414 4.660 -0.120 0.000 0.303 60 W C 2.207 178.736 176.519 0.017 0.000 1.208 60 W CA 1.014 58.429 57.345 0.117 0.000 1.274 60 W CB -0.476 29.076 29.460 0.153 0.000 1.138 60 W HN 0.078 nan 8.180 nan 0.000 0.515 61 D N -0.357 120.167 120.400 0.207 0.000 2.092 61 D HA -0.149 4.422 4.640 -0.115 0.000 0.193 61 D C 2.398 178.700 176.300 0.003 0.000 0.994 61 D CA 1.924 55.986 54.000 0.103 0.000 0.828 61 D CB -1.256 39.599 40.800 0.091 0.000 0.963 61 D HN 0.189 nan 8.370 nan 0.000 0.450 62 G N 1.091 109.853 108.800 -0.062 0.000 2.446 62 G HA2 -0.267 3.624 3.960 -0.115 0.000 0.217 62 G HA3 -0.267 3.624 3.960 -0.115 0.000 0.217 62 G C 1.489 176.259 174.900 -0.216 0.000 1.168 62 G CA 0.689 45.705 45.100 -0.140 0.000 0.771 62 G HN 0.165 nan 8.290 nan 0.000 0.551 63 E N 0.336 120.334 120.200 -0.337 0.000 2.150 63 E HA -0.072 4.209 4.350 -0.115 0.000 0.193 63 E C 2.731 179.223 176.600 -0.181 0.000 0.985 63 E CA 1.185 57.378 56.400 -0.346 0.000 0.814 63 E CB -0.675 28.689 29.700 -0.561 0.000 0.752 63 E HN 0.350 nan 8.360 nan 0.000 0.466 64 T N 0.992 115.507 114.554 -0.065 0.000 2.777 64 T HA -0.096 4.185 4.350 -0.115 0.000 0.266 64 T C 1.969 176.591 174.700 -0.129 0.000 1.040 64 T CA 0.939 63.017 62.100 -0.037 0.000 1.141 64 T CB -0.049 68.875 68.868 0.092 0.000 0.868 64 T HN 0.120 nan 8.240 nan 0.000 0.444 65 R N 0.657 121.099 120.500 -0.097 0.000 2.080 65 R HA -0.080 4.191 4.340 -0.115 0.000 0.236 65 R C 2.742 178.956 176.300 -0.142 0.000 1.137 65 R CA 1.545 57.582 56.100 -0.105 0.000 0.943 65 R CB -0.476 29.777 30.300 -0.077 0.000 0.846 65 R HN 0.375 nan 8.270 nan 0.000 0.431 66 A N 0.001 122.727 122.820 -0.157 0.000 1.930 66 A HA -0.106 4.145 4.320 -0.115 0.000 0.217 66 A C 2.218 179.714 177.584 -0.147 0.000 1.175 66 A CA 1.279 53.237 52.037 -0.131 0.000 0.627 66 A CB -0.521 18.385 19.000 -0.157 0.000 0.815 66 A HN 0.244 nan 8.150 nan 0.000 0.443 67 V N -0.161 119.574 119.914 -0.298 0.000 2.453 67 V HA -0.191 3.860 4.120 -0.115 0.000 0.247 67 V C 2.320 178.132 176.094 -0.470 0.000 1.048 67 V CA 2.405 64.474 62.300 -0.385 0.000 1.049 67 V CB -0.471 31.125 31.823 -0.378 0.000 0.672 67 V HN 0.603 nan 8.190 nan 0.000 0.457 68 K N 0.041 120.133 120.400 -0.514 0.000 2.097 68 K HA -0.069 4.182 4.320 -0.115 0.000 0.206 68 K C 2.186 178.601 176.600 -0.308 0.000 1.049 68 K CA 1.382 57.404 56.287 -0.442 0.000 0.933 68 K CB -0.369 31.971 32.500 -0.266 0.000 0.717 68 K HN 0.546 nan 8.250 nan 0.000 0.442 69 A N 0.758 123.453 122.820 -0.209 0.000 1.969 69 A HA -0.163 4.088 4.320 -0.115 0.000 0.218 69 A C 1.573 179.029 177.584 -0.213 0.000 1.169 69 A CA 1.383 53.318 52.037 -0.171 0.000 0.635 69 A CB -0.601 18.323 19.000 -0.126 0.000 0.810 69 A HN 0.253 nan 8.150 nan 0.000 0.445 70 H N -0.799 118.032 119.070 -0.398 0.000 2.353 70 H HA -0.059 4.428 4.556 -0.114 0.000 0.300 70 H C 2.576 177.457 175.328 -0.745 0.000 1.090 70 H CA 1.451 57.196 56.048 -0.505 0.000 1.327 70 H CB -0.323 29.144 29.762 -0.491 0.000 1.383 70 H HN 0.472 nan 8.280 nan 0.000 0.508 71 S N -0.337 114.784 115.700 -0.966 0.000 2.359 71 S HA -0.191 4.210 4.470 -0.115 0.000 0.224 71 S C 2.053 176.344 174.600 -0.516 0.000 1.035 71 S CA 1.128 58.508 58.200 -1.368 0.000 1.018 71 S CB -0.004 62.574 63.200 -1.037 0.000 0.876 71 S HN 0.356 nan 8.310 nan 0.000 0.448 72 Q N 0.544 120.140 119.800 -0.340 0.000 2.084 72 Q HA -0.086 4.185 4.340 -0.115 0.000 0.202 72 Q C 2.619 178.548 176.000 -0.119 0.000 0.978 72 Q CA 2.023 57.720 55.803 -0.177 0.000 0.844 72 Q CB -1.474 27.178 28.738 -0.144 0.000 0.898 72 Q HN 0.875 nan 8.270 nan 0.000 0.426 73 T N -1.730 112.738 114.554 -0.143 0.000 2.746 73 T HA -0.184 4.097 4.350 -0.115 0.000 0.267 73 T C 1.631 176.390 174.700 0.098 0.000 1.039 73 T CA 1.519 63.590 62.100 -0.049 0.000 1.142 73 T CB -0.385 68.438 68.868 -0.076 0.000 0.866 73 T HN 0.190 nan 8.240 nan 0.000 0.444 74 H N 1.184 120.243 119.070 -0.018 0.000 2.421 74 H HA 0.136 4.621 4.556 -0.118 0.000 0.298 74 H C 2.491 177.847 175.328 0.047 0.000 1.087 74 H CA 1.420 57.514 56.048 0.076 0.000 1.330 74 H CB -0.381 29.485 29.762 0.174 0.000 1.388 74 H HN 0.446 nan 8.280 nan 0.000 0.526 75 R N 0.493 121.068 120.500 0.125 0.000 2.092 75 R HA -0.084 4.187 4.340 -0.115 0.000 0.231 75 R C 1.810 178.126 176.300 0.027 0.000 1.119 75 R CA 1.251 57.391 56.100 0.066 0.000 0.970 75 R CB -0.127 30.186 30.300 0.022 0.000 0.864 75 R HN 0.141 nan 8.270 nan 0.000 0.440 76 V N 1.564 121.483 119.914 0.009 0.000 2.379 76 V HA -0.191 3.860 4.120 -0.115 0.000 0.245 76 V C 1.673 177.732 176.094 -0.058 0.000 1.044 76 V CA 1.923 64.206 62.300 -0.027 0.000 1.036 76 V CB -0.472 31.331 31.823 -0.033 0.000 0.664 76 V HN 0.325 nan 8.190 nan 0.000 0.453 77 D N 0.304 120.689 120.400 -0.024 0.000 2.149 77 D HA -0.166 4.406 4.640 -0.115 0.000 0.198 77 D C 2.129 178.326 176.300 -0.171 0.000 0.990 77 D CA 1.252 55.195 54.000 -0.094 0.000 0.839 77 D CB -0.267 40.533 40.800 0.000 0.000 0.948 77 D HN 0.334 nan 8.370 nan 0.000 0.460 78 L N 0.465 121.644 121.223 -0.073 0.000 2.017 78 L HA -0.108 4.163 4.340 -0.115 0.000 0.208 78 L C 2.596 179.410 176.870 -0.094 0.000 1.073 78 L CA 1.556 56.371 54.840 -0.042 0.000 0.745 78 L CB -0.672 41.422 42.059 0.058 0.000 0.894 78 L HN 0.099 nan 8.230 nan 0.000 0.432 79 G N -1.122 107.624 108.800 -0.090 0.000 2.418 79 G HA2 -0.237 3.654 3.960 -0.115 0.000 0.217 79 G HA3 -0.237 3.654 3.960 -0.115 0.000 0.217 79 G C 1.545 176.316 174.900 -0.216 0.000 1.158 79 G CA 1.266 46.300 45.100 -0.111 0.000 0.771 79 G HN 0.304 nan 8.290 nan 0.000 0.545 80 T N 1.605 115.977 114.554 -0.303 0.000 2.622 80 T HA -0.102 4.179 4.350 -0.115 0.000 0.266 80 T C 2.449 176.666 174.700 -0.806 0.000 1.047 80 T CA 1.238 63.007 62.100 -0.552 0.000 1.159 80 T CB -0.347 68.179 68.868 -0.569 0.000 0.863 80 T HN 0.149 nan 8.240 nan 0.000 0.422 81 L N 0.784 121.608 121.223 -0.665 0.000 2.042 81 L HA -0.136 4.135 4.340 -0.115 0.000 0.210 81 L C 2.849 179.559 176.870 -0.267 0.000 1.076 81 L CA 1.503 55.987 54.840 -0.594 0.000 0.749 81 L CB -0.575 40.846 42.059 -1.064 0.000 0.893 81 L HN 0.196 nan 8.230 nan 0.000 0.432 82 R N 0.360 120.726 120.500 -0.222 0.000 2.096 82 R HA -0.152 4.119 4.340 -0.115 0.000 0.235 82 R C 2.196 178.465 176.300 -0.053 0.000 1.127 82 R CA 1.594 57.632 56.100 -0.103 0.000 0.968 82 R CB -0.557 29.691 30.300 -0.086 0.000 0.861 82 R HN 0.392 nan 8.270 nan 0.000 0.440 83 G N -0.009 108.713 108.800 -0.129 0.000 2.404 83 G HA2 -0.255 3.636 3.960 -0.115 0.000 0.215 83 G HA3 -0.255 3.636 3.960 -0.115 0.000 0.215 83 G C 0.987 175.887 174.900 -0.000 0.000 1.174 83 G CA 0.523 45.570 45.100 -0.088 0.000 0.780 83 G HN 0.288 nan 8.290 nan 0.000 0.537 84 Y N -0.133 120.077 120.300 -0.150 0.000 2.181 84 Y HA -0.026 4.455 4.550 -0.116 0.000 0.288 84 Y C 2.065 177.763 175.900 -0.337 0.000 1.146 84 Y CA 0.114 58.050 58.100 -0.273 0.000 1.164 84 Y CB -0.791 37.427 38.460 -0.402 0.000 0.982 84 Y HN 0.306 nan 8.280 nan 0.000 0.515 85 Y N -0.084 120.274 120.300 0.096 0.000 2.493 85 Y HA 0.134 4.616 4.550 -0.113 0.000 0.275 85 Y C 0.822 176.751 175.900 0.048 0.000 1.183 85 Y CA -0.434 57.713 58.100 0.078 0.000 1.258 85 Y CB -0.548 37.979 38.460 0.112 0.000 1.108 85 Y HN 0.049 nan 8.280 nan 0.000 0.521 86 N N 1.836 120.611 118.700 0.125 0.000 2.699 86 N HA -0.249 4.422 4.740 -0.115 0.000 0.256 86 N C -0.783 174.783 175.510 0.092 0.000 0.993 86 N CA 0.619 53.718 53.050 0.083 0.000 0.759 86 N CB -0.754 37.770 38.487 0.063 0.000 0.906 86 N HN 0.511 nan 8.380 nan 0.000 0.541 87 Q N -0.372 119.479 119.800 0.085 0.000 2.215 87 Q HA 0.452 4.723 4.340 -0.115 0.000 0.256 87 Q C 0.335 176.382 176.000 0.079 0.000 0.972 87 Q CA -0.650 55.203 55.803 0.084 0.000 0.889 87 Q CB 1.272 30.023 28.738 0.022 0.000 1.281 87 Q HN 0.466 nan 8.270 nan 0.000 0.456 88 S N 0.506 116.270 115.700 0.107 0.000 2.584 88 S HA -0.012 4.389 4.470 -0.115 0.000 0.270 88 S C 0.749 175.410 174.600 0.102 0.000 1.346 88 S CA -0.127 58.126 58.200 0.089 0.000 1.018 88 S CB 0.897 64.144 63.200 0.079 0.000 0.899 88 S HN 0.725 nan 8.310 nan 0.000 0.542 89 E N 1.934 122.176 120.200 0.070 0.000 2.160 89 E HA -0.105 4.176 4.350 -0.115 0.000 0.195 89 E C 2.198 178.843 176.600 0.075 0.000 0.991 89 E CA 1.474 57.913 56.400 0.065 0.000 0.810 89 E CB -0.426 29.299 29.700 0.041 0.000 0.742 89 E HN 0.809 nan 8.360 nan 0.000 0.466 90 A N 0.751 123.611 122.820 0.066 0.000 1.969 90 A HA 0.050 4.302 4.320 -0.115 0.000 0.218 90 A C 1.509 179.114 177.584 0.037 0.000 1.169 90 A CA 1.076 53.140 52.037 0.046 0.000 0.635 90 A CB -0.553 18.467 19.000 0.032 0.000 0.810 90 A HN 0.266 nan 8.150 nan 0.000 0.445 91 G N -0.550 108.285 108.800 0.059 0.000 2.444 91 G HA2 0.406 4.297 3.960 -0.115 0.000 0.268 91 G HA3 0.406 4.297 3.960 -0.115 0.000 0.268 91 G C -0.008 174.817 174.900 -0.125 0.000 1.203 91 G CA 0.346 45.410 45.100 -0.061 0.000 0.835 91 G HN 0.253 nan 8.290 nan 0.000 0.543 92 S N 0.674 116.242 115.700 -0.221 0.000 2.528 92 S HA 0.332 4.733 4.470 -0.115 0.000 0.277 92 S C -0.163 174.157 174.600 -0.467 0.000 1.297 92 S CA -0.543 57.540 58.200 -0.194 0.000 1.052 92 S CB -0.050 63.075 63.200 -0.125 0.000 0.917 92 S HN 0.573 nan 8.310 nan 0.000 0.492 93 H N 2.005 121.070 119.070 -0.009 0.000 2.834 93 H HA 0.457 4.943 4.556 -0.115 0.000 0.369 93 H C -0.639 174.668 175.328 -0.035 0.000 1.174 93 H CA -0.642 55.366 56.048 -0.066 0.000 1.165 93 H CB 1.893 31.655 29.762 0.002 0.000 1.820 93 H HN 0.484 nan 8.280 nan 0.000 0.558 94 T N 1.890 116.448 114.554 0.006 0.000 2.840 94 T HA 0.305 4.586 4.350 -0.115 0.000 0.287 94 T C -0.228 174.533 174.700 0.102 0.000 0.991 94 T CA -0.605 61.515 62.100 0.034 0.000 0.964 94 T CB 1.233 70.090 68.868 -0.017 0.000 0.954 94 T HN 0.165 nan 8.240 nan 0.000 0.438 95 V N 4.353 124.347 119.914 0.133 0.000 2.398 95 V HA 0.431 4.483 4.120 -0.115 0.000 0.286 95 V C -0.094 176.030 176.094 0.050 0.000 1.026 95 V CA -0.730 61.630 62.300 0.101 0.000 0.868 95 V CB 1.540 33.319 31.823 -0.075 0.000 0.982 95 V HN 0.812 nan 8.190 nan 0.000 0.443 96 Q N 3.529 123.400 119.800 0.118 0.000 2.306 96 Q HA 0.702 4.973 4.340 -0.115 0.000 0.265 96 Q C -0.561 175.511 176.000 0.119 0.000 1.022 96 Q CA -0.719 55.175 55.803 0.152 0.000 0.853 96 Q CB 2.855 31.685 28.738 0.154 0.000 1.327 96 Q HN 0.637 nan 8.270 nan 0.000 0.449 97 R N 2.181 122.789 120.500 0.180 0.000 2.621 97 R HA 0.559 4.831 4.340 -0.115 0.000 0.284 97 R C -1.728 174.695 176.300 0.205 0.000 0.998 97 R CA -0.553 55.543 56.100 -0.007 0.000 0.895 97 R CB 1.589 31.796 30.300 -0.155 0.000 1.195 97 R HN 0.609 nan 8.270 nan 0.000 0.450 98 M N 5.170 124.828 119.600 0.096 0.000 2.386 98 M HA 0.366 4.777 4.480 -0.115 0.000 0.293 98 M C -2.067 174.335 176.300 0.169 0.000 1.120 98 M CA -0.635 54.675 55.300 0.017 0.000 0.909 98 M CB 1.894 34.452 32.600 -0.070 0.000 1.661 98 M HN 0.724 nan 8.290 nan 0.000 0.452 99 Y N 1.534 121.960 120.300 0.210 0.000 2.615 99 Y HA 0.950 5.437 4.550 -0.104 0.000 0.341 99 Y C -0.456 175.661 175.900 0.362 0.000 1.089 99 Y CA -0.390 57.931 58.100 0.368 0.000 1.049 99 Y CB 1.159 39.959 38.460 0.566 0.000 1.296 99 Y HN 0.982 nan 8.280 nan 0.000 0.470 100 G N -0.646 108.587 108.800 0.723 0.000 2.345 100 G HA2 0.451 4.342 3.960 -0.115 0.000 0.285 100 G HA3 0.451 4.342 3.960 -0.115 0.000 0.285 100 G C -1.688 173.537 174.900 0.542 0.000 1.297 100 G CA -0.448 45.003 45.100 0.586 0.000 0.875 100 G HN 1.653 nan 8.290 nan 0.000 0.506 101 c N -0.817 118.026 118.600 0.404 0.000 2.888 101 c HA 0.876 5.378 4.570 -0.115 0.000 0.308 101 c C -1.270 172.956 174.090 0.227 0.000 1.213 101 c CA -1.290 55.238 56.329 0.331 0.000 1.461 101 c CB 1.637 44.325 42.510 0.298 0.000 1.934 101 c HN 0.749 nan 8.230 nan 0.000 0.474 102 D N 1.257 121.718 120.400 0.102 0.000 2.198 102 D HA 0.626 5.197 4.640 -0.115 0.000 0.247 102 D C -0.039 176.211 176.300 -0.083 0.000 1.010 102 D CA -0.106 53.912 54.000 0.031 0.000 0.880 102 D CB 2.116 42.931 40.800 0.025 0.000 1.209 102 D HN 0.859 nan 8.370 nan 0.000 0.451 103 V N -1.414 118.483 119.914 -0.028 0.000 2.769 103 V HA 0.938 4.989 4.120 -0.115 0.000 0.312 103 V C 0.608 176.704 176.094 0.004 0.000 1.058 103 V CA -0.719 61.568 62.300 -0.022 0.000 0.952 103 V CB 1.487 33.315 31.823 0.008 0.000 1.019 103 V HN 0.502 nan 8.190 nan 0.000 0.445 104 G N 1.345 110.162 108.800 0.029 0.000 2.525 104 G HA2 0.398 4.289 3.960 -0.115 0.000 0.287 104 G HA3 0.398 4.289 3.960 -0.115 0.000 0.287 104 G C 0.963 175.948 174.900 0.143 0.000 1.350 104 G CA 0.046 45.172 45.100 0.043 0.000 1.039 104 G HN 1.542 nan 8.290 nan 0.000 0.513 105 S N -0.897 114.874 115.700 0.118 0.000 2.555 105 S HA -0.099 4.302 4.470 -0.115 0.000 0.230 105 S C 1.333 176.056 174.600 0.205 0.000 0.978 105 S CA 1.444 59.752 58.200 0.179 0.000 0.934 105 S CB -0.154 63.095 63.200 0.082 0.000 0.766 105 S HN 0.607 nan 8.310 nan 0.000 0.533 106 D N -1.094 119.405 120.400 0.164 0.000 2.349 106 D HA -0.063 4.509 4.640 -0.115 0.000 0.224 106 D C 0.084 176.540 176.300 0.259 0.000 1.029 106 D CA -0.122 53.954 54.000 0.127 0.000 0.879 106 D CB -0.775 40.070 40.800 0.076 0.000 0.906 106 D HN 0.433 nan 8.370 nan 0.000 0.528 107 W N 0.582 121.907 121.300 0.041 0.000 2.560 107 W HA -0.238 4.357 4.660 -0.109 0.000 0.279 107 W C -0.257 176.287 176.519 0.042 0.000 1.090 107 W CA -0.454 56.921 57.345 0.050 0.000 0.535 107 W CB -2.374 27.102 29.460 0.027 0.000 2.121 107 W HN 0.074 nan 8.180 nan 0.000 1.314 108 R N 0.202 120.836 120.500 0.224 0.000 2.500 108 R HA 0.457 4.728 4.340 -0.115 0.000 0.277 108 R C 0.322 176.706 176.300 0.141 0.000 1.026 108 R CA -1.129 55.073 56.100 0.170 0.000 1.058 108 R CB 0.494 30.875 30.300 0.136 0.000 1.078 108 R HN -0.107 nan 8.270 nan 0.000 0.509 109 F N 2.526 122.500 119.950 0.040 0.000 2.580 109 F HA -0.155 4.304 4.527 -0.114 0.000 0.398 109 F C 0.645 176.456 175.800 0.018 0.000 1.023 109 F CA 0.276 58.288 58.000 0.020 0.000 1.188 109 F CB 0.435 39.437 39.000 0.002 0.000 1.005 109 F HN 0.428 nan 8.300 nan 0.000 0.546 110 L N 5.688 126.387 121.223 -0.875 0.000 2.515 110 L HA 0.447 4.718 4.340 -0.115 0.000 0.202 110 L C 0.074 176.348 176.870 -0.994 0.000 1.056 110 L CA 0.758 55.191 54.840 -0.678 0.000 0.847 110 L CB -0.131 41.748 42.059 -0.301 0.000 1.131 110 L HN 0.707 nan 8.230 nan 0.000 0.484 111 R N -1.417 118.413 120.500 -1.117 0.000 2.629 111 R HA 0.575 4.847 4.340 -0.115 0.000 0.266 111 R C -1.250 174.776 176.300 -0.458 0.000 1.051 111 R CA -0.176 55.517 56.100 -0.679 0.000 0.895 111 R CB 1.613 31.663 30.300 -0.416 0.000 1.246 111 R HN 0.226 nan 8.270 nan 0.000 0.459 112 G N 1.562 110.227 108.800 -0.226 0.000 2.519 112 G HA2 0.675 4.566 3.960 -0.115 0.000 0.307 112 G HA3 0.675 4.566 3.960 -0.115 0.000 0.307 112 G C -1.878 172.846 174.900 -0.293 0.000 1.266 112 G CA -0.307 44.816 45.100 0.038 0.000 0.970 112 G HN 0.375 nan 8.290 nan 0.000 0.481 113 Y N -0.402 120.068 120.300 0.285 0.000 2.562 113 Y HA 0.641 5.132 4.550 -0.098 0.000 0.345 113 Y C -0.295 175.865 175.900 0.433 0.000 1.045 113 Y CA -0.946 57.327 58.100 0.288 0.000 1.028 113 Y CB 2.845 41.447 38.460 0.237 0.000 1.297 113 Y HN 0.669 nan 8.280 nan 0.000 0.463 114 H N 2.593 121.959 119.070 0.493 0.000 3.222 114 H HA 0.269 4.757 4.556 -0.112 0.000 0.315 114 H C -1.987 173.703 175.328 0.603 0.000 1.116 114 H CA -0.486 55.880 56.048 0.530 0.000 1.511 114 H CB 1.405 31.441 29.762 0.457 0.000 2.059 114 H HN 0.935 nan 8.280 nan 0.000 0.420 115 Q N 3.834 123.794 119.800 0.267 0.000 2.482 115 Q HA 0.413 4.685 4.340 -0.115 0.000 0.286 115 Q C -1.969 174.218 176.000 0.313 0.000 1.007 115 Q CA -1.105 54.939 55.803 0.402 0.000 0.801 115 Q CB 2.707 31.667 28.738 0.369 0.000 1.455 115 Q HN 0.352 nan 8.270 nan 0.000 0.398 116 Y N -0.460 120.017 120.300 0.295 0.000 2.512 116 Y HA 0.788 5.273 4.550 -0.108 0.000 0.348 116 Y C -0.721 175.360 175.900 0.302 0.000 0.990 116 Y CA -0.498 57.778 58.100 0.293 0.000 1.033 116 Y CB 2.857 41.523 38.460 0.343 0.000 1.259 116 Y HN 0.915 nan 8.280 nan 0.000 0.461 117 A N 1.871 124.935 122.820 0.408 0.000 2.413 117 A HA 0.717 4.968 4.320 -0.115 0.000 0.307 117 A C -2.427 175.360 177.584 0.338 0.000 1.087 117 A CA -0.662 51.583 52.037 0.346 0.000 0.750 117 A CB 1.176 20.310 19.000 0.223 0.000 1.296 117 A HN 0.613 nan 8.150 nan 0.000 0.423 118 Y N 1.166 121.551 120.300 0.142 0.000 2.331 118 Y HA 0.416 4.897 4.550 -0.115 0.000 0.334 118 Y C -0.282 175.620 175.900 0.004 0.000 0.960 118 Y CA -1.033 57.076 58.100 0.016 0.000 1.130 118 Y CB 1.080 39.489 38.460 -0.083 0.000 1.164 118 Y HN 0.886 nan 8.280 nan 0.000 0.458 119 D N 4.626 124.751 120.400 -0.459 0.000 2.689 119 D HA -0.183 4.388 4.640 -0.115 0.000 0.237 119 D C 1.149 177.358 176.300 -0.152 0.000 1.148 119 D CA 1.911 55.685 54.000 -0.377 0.000 0.656 119 D CB -1.096 39.373 40.800 -0.551 0.000 1.050 119 D HN 1.242 nan 8.370 nan 0.000 0.426 120 G N -0.284 108.485 108.800 -0.052 0.000 2.162 120 G HA2 -0.361 3.530 3.960 -0.115 0.000 0.260 120 G HA3 -0.361 3.530 3.960 -0.115 0.000 0.260 120 G C 0.277 175.197 174.900 0.033 0.000 0.976 120 G CA 0.826 45.924 45.100 -0.004 0.000 0.655 120 G HN 0.670 nan 8.290 nan 0.000 0.533 121 K N 0.592 121.030 120.400 0.064 0.000 2.427 121 K HA 0.446 4.698 4.320 -0.115 0.000 0.252 121 K C -0.849 175.858 176.600 0.178 0.000 0.931 121 K CA -0.942 55.404 56.287 0.098 0.000 0.793 121 K CB 1.085 33.631 32.500 0.076 0.000 1.211 121 K HN -0.052 nan 8.250 nan 0.000 0.426 122 D N 3.074 123.578 120.400 0.172 0.000 2.648 122 D HA -0.118 4.454 4.640 -0.115 0.000 0.229 122 D C -0.041 176.419 176.300 0.266 0.000 1.119 122 D CA 0.829 54.957 54.000 0.213 0.000 0.850 122 D CB 0.359 41.254 40.800 0.159 0.000 1.169 122 D HN 0.519 nan 8.370 nan 0.000 0.489 123 Y N 2.995 123.410 120.300 0.191 0.000 2.740 123 Y HA 0.373 4.854 4.550 -0.116 0.000 0.257 123 Y C 0.173 176.138 175.900 0.108 0.000 1.064 123 Y CA -0.019 58.179 58.100 0.165 0.000 1.351 123 Y CB 0.612 39.191 38.460 0.199 0.000 1.439 123 Y HN 0.427 nan 8.280 nan 0.000 0.488 124 I N 0.742 121.440 120.570 0.213 0.000 2.827 124 I HA 0.697 4.798 4.170 -0.115 0.000 0.298 124 I C -1.838 174.547 176.117 0.446 0.000 1.235 124 I CA -1.022 60.367 61.300 0.148 0.000 1.021 124 I CB 2.127 40.040 38.000 -0.145 0.000 1.259 124 I HN 0.199 nan 8.210 nan 0.000 0.427 125 A N 5.928 129.057 122.820 0.517 0.000 2.486 125 A HA 0.654 4.905 4.320 -0.115 0.000 0.300 125 A C -1.781 176.175 177.584 0.621 0.000 1.048 125 A CA -0.538 51.848 52.037 0.582 0.000 0.696 125 A CB 1.592 20.817 19.000 0.374 0.000 1.278 125 A HN 0.647 nan 8.150 nan 0.000 0.405 126 L N 1.863 123.368 121.223 0.470 0.000 2.410 126 L HA 0.306 4.577 4.340 -0.115 0.000 0.273 126 L C 0.502 177.359 176.870 -0.021 0.000 1.144 126 L CA 0.476 55.230 54.840 -0.143 0.000 0.863 126 L CB 0.055 42.000 42.059 -0.191 0.000 1.140 126 L HN 0.700 nan 8.230 nan 0.000 0.463 127 K N 3.505 123.835 120.400 -0.117 0.000 2.180 127 K HA 0.035 4.286 4.320 -0.115 0.000 0.251 127 K C 0.892 177.457 176.600 -0.059 0.000 1.014 127 K CA -0.282 55.984 56.287 -0.036 0.000 0.913 127 K CB 0.557 33.036 32.500 -0.036 0.000 1.008 127 K HN 0.666 nan 8.250 nan 0.000 0.490 128 E N 1.349 121.531 120.200 -0.030 0.000 2.160 128 E HA -0.226 4.055 4.350 -0.115 0.000 0.195 128 E C 0.882 177.461 176.600 -0.035 0.000 0.991 128 E CA 1.739 58.110 56.400 -0.048 0.000 0.810 128 E CB 0.067 29.747 29.700 -0.034 0.000 0.742 128 E HN 0.571 nan 8.360 nan 0.000 0.466 129 D N 0.007 120.385 120.400 -0.037 0.000 2.378 129 D HA -0.166 4.406 4.640 -0.115 0.000 0.222 129 D C 1.061 177.328 176.300 -0.055 0.000 0.980 129 D CA 0.331 54.313 54.000 -0.030 0.000 0.907 129 D CB -0.557 40.226 40.800 -0.028 0.000 0.899 129 D HN 0.319 nan 8.370 nan 0.000 0.527 130 L N -1.626 119.540 121.223 -0.095 0.000 3.839 130 L HA -0.309 3.962 4.340 -0.115 0.000 0.416 130 L C 1.033 177.791 176.870 -0.188 0.000 1.195 130 L CA 0.572 55.322 54.840 -0.149 0.000 0.946 130 L CB -1.759 40.250 42.059 -0.084 0.000 1.891 130 L HN 0.199 nan 8.230 nan 0.000 0.963 131 R N -1.154 119.232 120.500 -0.191 0.000 2.513 131 R HA 0.216 4.487 4.340 -0.115 0.000 0.245 131 R C 0.646 176.831 176.300 -0.191 0.000 0.908 131 R CA 0.754 56.767 56.100 -0.146 0.000 1.023 131 R CB 1.024 31.287 30.300 -0.062 0.000 1.338 131 R HN 0.508 nan 8.270 nan 0.000 0.575 132 S N -1.146 114.385 115.700 -0.281 0.000 2.697 132 S HA 0.572 4.973 4.470 -0.115 0.000 0.289 132 S C -1.440 172.943 174.600 -0.361 0.000 1.149 132 S CA -0.936 57.135 58.200 -0.217 0.000 0.850 132 S CB 1.409 64.589 63.200 -0.033 0.000 1.151 132 S HN 0.187 nan 8.310 nan 0.000 0.491 133 W N 0.294 121.661 121.300 0.111 0.000 2.702 133 W HA 0.579 5.169 4.660 -0.118 0.000 0.331 133 W C -0.568 175.994 176.519 0.071 0.000 1.049 133 W CA -0.498 56.922 57.345 0.125 0.000 1.230 133 W CB 2.285 31.827 29.460 0.138 0.000 1.408 133 W HN 0.562 nan 8.180 nan 0.000 0.492 134 T N 2.820 117.570 114.554 0.326 0.000 2.767 134 T HA 0.696 4.977 4.350 -0.115 0.000 0.284 134 T C -0.463 174.310 174.700 0.122 0.000 0.973 134 T CA -0.366 61.843 62.100 0.183 0.000 0.996 134 T CB 0.870 69.831 68.868 0.154 0.000 0.927 134 T HN 0.475 nan 8.240 nan 0.000 0.456 135 A N 1.804 124.633 122.820 0.014 0.000 2.381 135 A HA 0.791 5.042 4.320 -0.115 0.000 0.299 135 A C 0.793 178.318 177.584 -0.099 0.000 1.049 135 A CA -0.563 51.403 52.037 -0.119 0.000 0.715 135 A CB 1.148 19.997 19.000 -0.252 0.000 1.222 135 A HN 0.863 nan 8.150 nan 0.000 0.428 136 A N 1.791 124.559 122.820 -0.087 0.000 1.887 136 A HA 0.262 4.513 4.320 -0.115 0.000 0.212 136 A C 0.640 178.183 177.584 -0.068 0.000 1.198 136 A CA 0.929 52.939 52.037 -0.045 0.000 0.628 136 A CB -0.359 18.645 19.000 0.006 0.000 0.847 136 A HN 0.712 nan 8.150 nan 0.000 0.449 137 D N -1.104 119.242 120.400 -0.091 0.000 2.368 137 D HA 0.244 4.815 4.640 -0.115 0.000 0.240 137 D C 0.879 177.087 176.300 -0.154 0.000 1.169 137 D CA -0.089 53.876 54.000 -0.059 0.000 0.906 137 D CB 0.628 41.450 40.800 0.036 0.000 1.187 137 D HN 0.140 nan 8.370 nan 0.000 0.435 138 M N 1.808 121.332 119.600 -0.126 0.000 2.117 138 M HA -0.106 4.306 4.480 -0.115 0.000 0.262 138 M C 1.678 177.792 176.300 -0.311 0.000 1.065 138 M CA 1.594 56.783 55.300 -0.185 0.000 1.114 138 M CB -0.449 32.071 32.600 -0.133 0.000 1.361 138 M HN 0.494 nan 8.290 nan 0.000 0.408 139 A N -0.363 122.240 122.820 -0.361 0.000 1.933 139 A HA 0.016 4.267 4.320 -0.115 0.000 0.218 139 A C 2.285 179.528 177.584 -0.568 0.000 1.175 139 A CA 1.858 53.554 52.037 -0.569 0.000 0.628 139 A CB -1.389 17.074 19.000 -0.894 0.000 0.814 139 A HN 0.618 nan 8.150 nan 0.000 0.444 140 A N -1.409 121.100 122.820 -0.518 0.000 2.178 140 A HA -0.094 4.158 4.320 -0.115 0.000 0.218 140 A C 1.963 179.121 177.584 -0.710 0.000 1.157 140 A CA 1.514 53.031 52.037 -0.867 0.000 0.689 140 A CB -0.327 18.004 19.000 -1.115 0.000 0.787 140 A HN 0.459 nan 8.150 nan 0.000 0.465 141 Q N -0.605 118.838 119.800 -0.595 0.000 2.123 141 Q HA -0.072 4.199 4.340 -0.115 0.000 0.199 141 Q C 2.106 177.616 176.000 -0.817 0.000 0.966 141 Q CA 1.905 57.300 55.803 -0.679 0.000 0.845 141 Q CB -1.163 27.257 28.738 -0.529 0.000 0.907 141 Q HN 0.625 nan 8.270 nan 0.000 0.439 142 T N 0.601 114.756 114.554 -0.665 0.000 2.684 142 T HA -0.131 4.150 4.350 -0.115 0.000 0.267 142 T C 1.803 176.189 174.700 -0.523 0.000 1.036 142 T CA 1.881 63.644 62.100 -0.562 0.000 1.148 142 T CB -0.328 68.083 68.868 -0.761 0.000 0.863 142 T HN 0.335 nan 8.240 nan 0.000 0.436 143 T N 1.560 115.744 114.554 -0.616 0.000 2.684 143 T HA -0.116 4.165 4.350 -0.115 0.000 0.267 143 T C 1.974 176.098 174.700 -0.961 0.000 1.036 143 T CA 1.458 63.094 62.100 -0.774 0.000 1.148 143 T CB -0.222 68.188 68.868 -0.762 0.000 0.863 143 T HN 0.424 nan 8.240 nan 0.000 0.436 144 K N 0.164 120.085 120.400 -0.798 0.000 2.032 144 K HA -0.195 4.056 4.320 -0.115 0.000 0.209 144 K C 2.077 178.511 176.600 -0.277 0.000 1.048 144 K CA 1.740 57.678 56.287 -0.582 0.000 0.927 144 K CB -0.224 32.017 32.500 -0.432 0.000 0.712 144 K HN 0.608 nan 8.250 nan 0.000 0.441 145 H N -0.292 118.638 119.070 -0.234 0.000 2.357 145 H HA -0.051 4.437 4.556 -0.114 0.000 0.301 145 H C 2.144 177.405 175.328 -0.112 0.000 1.082 145 H CA 1.256 57.221 56.048 -0.137 0.000 1.342 145 H CB 0.148 29.829 29.762 -0.134 0.000 1.389 145 H HN 0.160 nan 8.280 nan 0.000 0.511 146 K N 0.203 120.579 120.400 -0.041 0.000 2.044 146 K HA -0.198 4.053 4.320 -0.115 0.000 0.210 146 K C 1.749 178.427 176.600 0.131 0.000 1.049 146 K CA 1.557 57.849 56.287 0.008 0.000 0.927 146 K CB -0.046 32.437 32.500 -0.029 0.000 0.713 146 K HN 0.330 nan 8.250 nan 0.000 0.443 147 W N 1.282 122.451 121.300 -0.218 0.000 2.436 147 W HA -0.045 4.545 4.660 -0.118 0.000 0.284 147 W C 1.765 178.227 176.519 -0.095 0.000 1.225 147 W CA 0.527 57.722 57.345 -0.250 0.000 1.271 147 W CB -0.657 28.432 29.460 -0.619 0.000 1.114 147 W HN 0.227 nan 8.180 nan 0.000 0.559 148 E N -0.051 120.242 120.200 0.154 0.000 2.072 148 E HA -0.116 4.165 4.350 -0.115 0.000 0.191 148 E C 2.339 178.855 176.600 -0.140 0.000 0.985 148 E CA 1.598 58.068 56.400 0.115 0.000 0.801 148 E CB -0.326 29.454 29.700 0.135 0.000 0.750 148 E HN 0.091 nan 8.360 nan 0.000 0.452 149 A N 0.560 123.314 122.820 -0.111 0.000 2.066 149 A HA 0.089 4.341 4.320 -0.115 0.000 0.218 149 A C 2.094 179.528 177.584 -0.249 0.000 1.157 149 A CA 1.260 53.184 52.037 -0.187 0.000 0.670 149 A CB -0.094 18.872 19.000 -0.057 0.000 0.804 149 A HN 0.254 nan 8.150 nan 0.000 0.453 150 A N -1.751 120.987 122.820 -0.136 0.000 2.308 150 A HA 0.271 4.523 4.320 -0.115 0.000 0.217 150 A C 0.531 178.139 177.584 0.040 0.000 1.216 150 A CA 0.242 52.266 52.037 -0.021 0.000 0.864 150 A CB -0.482 18.531 19.000 0.023 0.000 0.902 150 A HN 0.598 nan 8.150 nan 0.000 0.499 151 H N -1.240 117.885 119.070 0.091 0.000 2.692 151 H HA -0.132 4.355 4.556 -0.115 0.000 0.316 151 H C 0.991 176.358 175.328 0.064 0.000 1.176 151 H CA 0.594 56.696 56.048 0.091 0.000 1.142 151 H CB -2.082 27.709 29.762 0.048 0.000 1.475 151 H HN 0.305 nan 8.280 nan 0.000 0.423 152 V N -0.463 119.529 119.914 0.129 0.000 2.667 152 V HA -0.183 3.868 4.120 -0.115 0.000 0.252 152 V C 2.554 178.727 176.094 0.132 0.000 1.065 152 V CA 1.848 64.155 62.300 0.010 0.000 1.083 152 V CB -0.390 31.256 31.823 -0.295 0.000 0.692 152 V HN 0.700 nan 8.190 nan 0.000 0.468 153 A N 0.041 123.045 122.820 0.307 0.000 1.929 153 A HA -0.155 4.096 4.320 -0.115 0.000 0.216 153 A C 2.135 179.728 177.584 0.015 0.000 1.176 153 A CA 1.477 53.584 52.037 0.118 0.000 0.628 153 A CB -0.355 18.611 19.000 -0.057 0.000 0.816 153 A HN 0.516 nan 8.150 nan 0.000 0.444 154 E N 0.048 120.287 120.200 0.065 0.000 2.077 154 E HA -0.194 4.087 4.350 -0.115 0.000 0.193 154 E C 2.290 178.886 176.600 -0.008 0.000 0.989 154 E CA 1.548 57.964 56.400 0.026 0.000 0.800 154 E CB -0.164 29.570 29.700 0.056 0.000 0.746 154 E HN 0.664 nan 8.360 nan 0.000 0.452 155 Q N -0.125 119.670 119.800 -0.009 0.000 2.046 155 Q HA -0.114 4.158 4.340 -0.115 0.000 0.200 155 Q C 2.383 178.349 176.000 -0.056 0.000 0.975 155 Q CA 0.982 56.758 55.803 -0.044 0.000 0.836 155 Q CB -0.125 28.565 28.738 -0.080 0.000 0.896 155 Q HN 0.334 nan 8.270 nan 0.000 0.428 156 L N 0.272 121.443 121.223 -0.087 0.000 2.093 156 L HA -0.165 4.106 4.340 -0.115 0.000 0.208 156 L C 2.718 179.580 176.870 -0.013 0.000 1.085 156 L CA 0.867 55.657 54.840 -0.085 0.000 0.755 156 L CB -0.392 41.558 42.059 -0.183 0.000 0.904 156 L HN 0.178 nan 8.230 nan 0.000 0.435 157 R N 0.239 120.707 120.500 -0.053 0.000 2.096 157 R HA -0.224 4.047 4.340 -0.115 0.000 0.240 157 R C 2.279 178.516 176.300 -0.104 0.000 1.139 157 R CA 1.762 57.808 56.100 -0.090 0.000 0.952 157 R CB -0.353 29.889 30.300 -0.096 0.000 0.854 157 R HN 0.387 nan 8.270 nan 0.000 0.436 158 A N -0.058 122.728 122.820 -0.057 0.000 1.908 158 A HA -0.236 4.015 4.320 -0.115 0.000 0.218 158 A C 2.026 179.605 177.584 -0.009 0.000 1.181 158 A CA 1.546 53.557 52.037 -0.044 0.000 0.627 158 A CB -0.829 18.161 19.000 -0.016 0.000 0.818 158 A HN 0.619 nan 8.150 nan 0.000 0.445 159 Y N 0.246 120.500 120.300 -0.077 0.000 2.184 159 Y HA -0.047 4.432 4.550 -0.118 0.000 0.290 159 Y C 1.865 177.767 175.900 0.003 0.000 1.129 159 Y CA 1.746 59.824 58.100 -0.036 0.000 1.144 159 Y CB -0.281 38.138 38.460 -0.068 0.000 0.995 159 Y HN 0.178 nan 8.280 nan 0.000 0.513 160 L N 0.177 121.343 121.223 -0.094 0.000 2.109 160 L HA -0.134 4.137 4.340 -0.115 0.000 0.207 160 L C 2.163 178.910 176.870 -0.206 0.000 1.086 160 L CA 1.567 56.343 54.840 -0.106 0.000 0.760 160 L CB -0.428 41.696 42.059 0.108 0.000 0.910 160 L HN 0.257 nan 8.230 nan 0.000 0.437 161 E N -0.453 119.495 120.200 -0.420 0.000 2.371 161 E HA -0.010 4.271 4.350 -0.115 0.000 0.194 161 E C 1.585 178.032 176.600 -0.255 0.000 1.012 161 E CA 0.591 56.621 56.400 -0.616 0.000 0.860 161 E CB 0.217 29.503 29.700 -0.690 0.000 0.811 161 E HN 0.546 nan 8.360 nan 0.000 0.502 162 G N 0.507 109.203 108.800 -0.172 0.000 2.560 162 G HA2 -0.067 3.824 3.960 -0.115 0.000 0.212 162 G HA3 -0.067 3.824 3.960 -0.115 0.000 0.212 162 G C 1.289 176.159 174.900 -0.049 0.000 2.038 162 G CA 0.333 45.384 45.100 -0.081 0.000 0.728 162 G HN 0.005 nan 8.290 nan 0.000 0.784 163 T N 0.622 115.164 114.554 -0.019 0.000 2.649 163 T HA -0.304 3.978 4.350 -0.115 0.000 0.268 163 T C 2.293 177.015 174.700 0.036 0.000 1.036 163 T CA 1.824 63.983 62.100 0.100 0.000 1.157 163 T CB -0.773 68.179 68.868 0.140 0.000 0.861 163 T HN 0.406 nan 8.240 nan 0.000 0.445 164 c N 1.850 120.218 118.600 -0.386 0.000 2.413 164 c HA -0.069 4.432 4.570 -0.115 0.000 0.277 164 c C 2.944 177.044 174.090 0.017 0.000 1.228 164 c CA 1.188 57.353 56.329 -0.273 0.000 1.731 164 c CB -1.343 40.867 42.510 -0.500 0.000 2.042 164 c HN 0.559 nan 8.230 nan 0.000 0.468 165 V N -0.627 119.298 119.914 0.018 0.000 2.667 165 V HA -0.066 3.986 4.120 -0.115 0.000 0.252 165 V C 2.137 178.225 176.094 -0.010 0.000 1.065 165 V CA 2.292 64.621 62.300 0.049 0.000 1.083 165 V CB -1.097 30.803 31.823 0.127 0.000 0.692 165 V HN 0.612 nan 8.190 nan 0.000 0.468 166 E N -0.129 120.067 120.200 -0.007 0.000 2.072 166 E HA -0.152 4.129 4.350 -0.115 0.000 0.191 166 E C 1.820 178.271 176.600 -0.249 0.000 0.985 166 E CA 1.951 58.291 56.400 -0.100 0.000 0.801 166 E CB -0.269 29.379 29.700 -0.086 0.000 0.750 166 E HN 0.785 nan 8.360 nan 0.000 0.452 167 W N 0.417 121.587 121.300 -0.216 0.000 2.436 167 W HA -0.035 4.555 4.660 -0.117 0.000 0.284 167 W C 2.026 178.124 176.519 -0.700 0.000 1.225 167 W CA 0.104 57.170 57.345 -0.465 0.000 1.271 167 W CB -0.423 28.835 29.460 -0.337 0.000 1.114 167 W HN 0.122 nan 8.180 nan 0.000 0.559 168 L N 1.217 122.347 121.223 -0.156 0.000 2.012 168 L HA -0.169 4.102 4.340 -0.115 0.000 0.210 168 L C 2.240 178.910 176.870 -0.334 0.000 1.073 168 L CA 1.954 56.697 54.840 -0.161 0.000 0.748 168 L CB -0.836 41.179 42.059 -0.074 0.000 0.891 168 L HN -0.053 nan 8.230 nan 0.000 0.431 169 R N -0.992 119.312 120.500 -0.326 0.000 2.092 169 R HA -0.120 4.152 4.340 -0.115 0.000 0.231 169 R C 2.436 178.566 176.300 -0.283 0.000 1.119 169 R CA 1.203 57.092 56.100 -0.351 0.000 0.970 169 R CB -0.407 29.819 30.300 -0.123 0.000 0.864 169 R HN 0.395 nan 8.270 nan 0.000 0.440 170 R N 0.268 120.558 120.500 -0.349 0.000 2.083 170 R HA -0.195 4.077 4.340 -0.115 0.000 0.237 170 R C 1.746 177.916 176.300 -0.216 0.000 1.137 170 R CA 1.700 57.595 56.100 -0.341 0.000 0.951 170 R CB -0.217 29.733 30.300 -0.583 0.000 0.851 170 R HN 0.193 nan 8.270 nan 0.000 0.434 171 Y N 0.986 121.147 120.300 -0.232 0.000 2.145 171 Y HA -0.158 4.324 4.550 -0.113 0.000 0.286 171 Y C 2.309 177.830 175.900 -0.632 0.000 1.145 171 Y CA 0.824 58.693 58.100 -0.385 0.000 1.148 171 Y CB -0.864 37.355 38.460 -0.402 0.000 0.981 171 Y HN 0.038 nan 8.280 nan 0.000 0.507 172 L N -0.240 120.725 121.223 -0.430 0.000 2.013 172 L HA -0.254 4.018 4.340 -0.115 0.000 0.212 172 L C 2.484 179.192 176.870 -0.270 0.000 1.073 172 L CA 1.595 56.123 54.840 -0.520 0.000 0.753 172 L CB -0.473 41.045 42.059 -0.902 0.000 0.890 172 L HN 0.228 nan 8.230 nan 0.000 0.432 173 E N 0.035 120.154 120.200 -0.134 0.000 2.047 173 E HA -0.178 4.103 4.350 -0.115 0.000 0.191 173 E C 1.896 178.450 176.600 -0.077 0.000 0.987 173 E CA 1.295 57.681 56.400 -0.022 0.000 0.799 173 E CB -0.381 29.328 29.700 0.015 0.000 0.752 173 E HN 0.627 nan 8.360 nan 0.000 0.449 174 N N -0.086 118.555 118.700 -0.097 0.000 2.188 174 N HA -0.084 4.588 4.740 -0.115 0.000 0.184 174 N C 1.413 176.872 175.510 -0.085 0.000 1.018 174 N CA 0.809 53.840 53.050 -0.032 0.000 0.858 174 N CB 0.040 38.573 38.487 0.077 0.000 0.989 174 N HN 0.031 nan 8.380 nan 0.000 0.426 175 G N 0.791 109.360 108.800 -0.385 0.000 3.702 175 G HA2 0.013 3.905 3.960 -0.115 0.000 0.288 175 G HA3 0.013 3.905 3.960 -0.115 0.000 0.288 175 G C 0.911 175.555 174.900 -0.426 0.000 1.193 175 G CA -0.367 44.338 45.100 -0.658 0.000 0.952 175 G HN 0.136 nan 8.290 nan 0.000 0.544 176 K N 0.696 120.974 120.400 -0.203 0.000 2.063 176 K HA -0.136 4.115 4.320 -0.115 0.000 0.208 176 K C 2.008 178.573 176.600 -0.058 0.000 1.048 176 K CA 1.486 57.711 56.287 -0.102 0.000 0.928 176 K CB -0.030 32.453 32.500 -0.027 0.000 0.713 176 K HN 0.438 nan 8.250 nan 0.000 0.442 177 E N -0.546 119.632 120.200 -0.037 0.000 2.118 177 E HA -0.162 4.119 4.350 -0.115 0.000 0.195 177 E C 1.843 178.437 176.600 -0.010 0.000 0.992 177 E CA 1.784 58.182 56.400 -0.002 0.000 0.804 177 E CB -0.004 29.708 29.700 0.020 0.000 0.741 177 E HN 0.362 nan 8.360 nan 0.000 0.458 178 T N 0.747 115.276 114.554 -0.040 0.000 2.901 178 T HA 0.071 4.352 4.350 -0.115 0.000 0.252 178 T C 1.926 176.563 174.700 -0.105 0.000 1.035 178 T CA 0.432 62.502 62.100 -0.049 0.000 1.142 178 T CB 0.074 68.997 68.868 0.092 0.000 0.869 178 T HN 0.033 nan 8.240 nan 0.000 0.442 179 L N 0.604 121.735 121.223 -0.154 0.000 2.249 179 L HA 0.148 4.419 4.340 -0.115 0.000 0.207 179 L C 2.028 178.958 176.870 0.100 0.000 1.090 179 L CA 0.931 55.728 54.840 -0.071 0.000 0.802 179 L CB -0.334 41.539 42.059 -0.309 0.000 0.947 179 L HN 0.213 nan 8.230 nan 0.000 0.453 180 Q N 0.868 120.706 119.800 0.063 0.000 2.222 180 Q HA 0.091 4.362 4.340 -0.115 0.000 0.206 180 Q C 0.196 176.303 176.000 0.177 0.000 0.877 180 Q CA -0.205 55.702 55.803 0.173 0.000 0.958 180 Q CB 0.310 29.141 28.738 0.155 0.000 1.075 180 Q HN 0.436 nan 8.270 nan 0.000 0.483 181 R N 0.400 121.004 120.500 0.174 0.000 2.532 181 R HA 0.462 4.733 4.340 -0.115 0.000 0.272 181 R C -0.464 176.012 176.300 0.294 0.000 1.032 181 R CA -0.284 55.923 56.100 0.179 0.000 1.089 181 R CB 0.903 31.270 30.300 0.112 0.000 1.098 181 R HN -0.149 nan 8.270 nan 0.000 0.526 182 T N -0.871 113.841 114.554 0.263 0.000 2.863 182 T HA 0.344 4.625 4.350 -0.115 0.000 0.285 182 T C -0.909 173.973 174.700 0.304 0.000 1.009 182 T CA -1.066 61.240 62.100 0.343 0.000 0.989 182 T CB 1.749 70.786 68.868 0.280 0.000 1.004 182 T HN 0.538 nan 8.240 nan 0.000 0.455 183 D N 1.901 122.526 120.400 0.374 0.000 2.349 183 D HA 0.512 5.083 4.640 -0.115 0.000 0.232 183 D C 0.095 176.527 176.300 0.220 0.000 1.071 183 D CA -0.262 53.894 54.000 0.260 0.000 0.832 183 D CB 1.706 42.653 40.800 0.245 0.000 1.086 183 D HN 0.896 nan 8.370 nan 0.000 0.504 184 A N 4.054 126.964 122.820 0.151 0.000 2.445 184 A HA 0.403 4.654 4.320 -0.115 0.000 0.242 184 A C -2.123 175.478 177.584 0.029 0.000 1.075 184 A CA -0.930 51.146 52.037 0.065 0.000 0.777 184 A CB -0.115 18.938 19.000 0.087 0.000 1.013 184 A HN 0.305 nan 8.150 nan 0.000 0.493 185 P HA 0.124 nan 4.420 nan 0.000 0.268 185 P C -0.806 176.552 177.300 0.096 0.000 1.204 185 P CA 0.228 63.364 63.100 0.060 0.000 0.768 185 P CB 0.380 31.999 31.700 -0.135 0.000 0.842 186 K N 1.733 122.226 120.400 0.155 0.000 2.211 186 K HA 0.392 4.643 4.320 -0.115 0.000 0.275 186 K C 0.475 177.191 176.600 0.193 0.000 1.024 186 K CA -0.400 55.966 56.287 0.133 0.000 0.887 186 K CB 0.856 33.421 32.500 0.108 0.000 1.084 186 K HN 0.488 nan 8.250 nan 0.000 0.463 187 T N 0.081 114.740 114.554 0.176 0.000 2.918 187 T HA 0.502 4.783 4.350 -0.115 0.000 0.286 187 T C -0.392 174.507 174.700 0.331 0.000 1.026 187 T CA -0.853 61.388 62.100 0.234 0.000 1.031 187 T CB 1.451 70.394 68.868 0.125 0.000 1.046 187 T HN 0.778 nan 8.240 nan 0.000 0.479 188 H N 0.232 119.435 119.070 0.221 0.000 2.948 188 H HA 0.553 5.039 4.556 -0.116 0.000 0.315 188 H C -1.883 173.660 175.328 0.360 0.000 1.360 188 H CA -1.393 54.788 56.048 0.221 0.000 1.125 188 H CB 1.152 31.006 29.762 0.154 0.000 1.844 188 H HN 0.668 nan 8.280 nan 0.000 0.529 189 M N 1.502 121.307 119.600 0.342 0.000 2.528 189 M HA 0.418 4.830 4.480 -0.115 0.000 0.321 189 M C -0.334 176.290 176.300 0.539 0.000 1.153 189 M CA -0.764 54.788 55.300 0.422 0.000 0.951 189 M CB 2.473 35.456 32.600 0.639 0.000 1.705 189 M HN 0.826 nan 8.290 nan 0.000 0.451 190 T N -2.421 112.361 114.554 0.381 0.000 2.932 190 T HA 0.506 4.787 4.350 -0.115 0.000 0.289 190 T C -1.014 173.675 174.700 -0.018 0.000 1.039 190 T CA -0.699 61.576 62.100 0.292 0.000 1.024 190 T CB 1.827 70.854 68.868 0.264 0.000 1.090 190 T HN 0.739 nan 8.240 nan 0.000 0.496 191 H N 1.290 120.201 119.070 -0.265 0.000 3.078 191 H HA 0.318 4.805 4.556 -0.114 0.000 0.319 191 H C -1.603 173.602 175.328 -0.204 0.000 0.995 191 H CA -0.366 55.366 56.048 -0.526 0.000 1.417 191 H CB 0.854 29.898 29.762 -1.197 0.000 1.598 191 H HN 0.833 nan 8.280 nan 0.000 0.515 192 H N 3.165 122.066 119.070 -0.282 0.000 2.538 192 H HA 0.474 4.962 4.556 -0.113 0.000 0.353 192 H C -0.859 174.336 175.328 -0.223 0.000 1.109 192 H CA -0.545 55.410 56.048 -0.156 0.000 1.192 192 H CB 1.753 31.438 29.762 -0.129 0.000 1.555 192 H HN 0.755 nan 8.280 nan 0.000 0.518 193 A N 4.876 127.429 122.820 -0.446 0.000 2.438 193 A HA 0.174 4.425 4.320 -0.115 0.000 0.280 193 A C 1.100 178.538 177.584 -0.244 0.000 1.160 193 A CA -0.309 51.539 52.037 -0.316 0.000 0.821 193 A CB -0.004 18.839 19.000 -0.261 0.000 1.101 193 A HN 0.597 nan 8.150 nan 0.000 0.515 194 V N 2.844 122.638 119.914 -0.200 0.000 2.237 194 V HA -0.101 3.950 4.120 -0.115 0.000 0.245 194 V C 1.578 177.574 176.094 -0.165 0.000 1.046 194 V CA 2.422 64.627 62.300 -0.158 0.000 1.007 194 V CB -0.763 30.945 31.823 -0.192 0.000 0.638 194 V HN 1.106 nan 8.190 nan 0.000 0.445 195 S N -1.066 114.503 115.700 -0.218 0.000 2.973 195 S HA 0.259 4.660 4.470 -0.115 0.000 0.317 195 S C 0.187 174.683 174.600 -0.174 0.000 1.196 195 S CA -0.021 58.061 58.200 -0.197 0.000 0.894 195 S CB 0.962 64.001 63.200 -0.269 0.000 1.292 195 S HN 0.255 nan 8.310 nan 0.000 0.614 196 D N 0.765 121.097 120.400 -0.114 0.000 2.312 196 D HA 0.017 4.589 4.640 -0.115 0.000 0.211 196 D C 1.234 177.536 176.300 0.002 0.000 0.964 196 D CA 1.786 55.762 54.000 -0.040 0.000 0.877 196 D CB -0.686 40.122 40.800 0.013 0.000 0.924 196 D HN 0.879 nan 8.370 nan 0.000 0.515 197 H N -1.081 117.963 119.070 -0.043 0.000 2.755 197 H HA 0.365 4.852 4.556 -0.114 0.000 0.273 197 H C -0.070 175.224 175.328 -0.055 0.000 1.055 197 H CA -0.418 55.607 56.048 -0.039 0.000 1.191 197 H CB 0.115 29.859 29.762 -0.029 0.000 1.536 197 H HN 0.197 nan 8.280 nan 0.000 0.529 198 E N -0.163 119.910 120.200 -0.213 0.000 2.423 198 E HA 0.712 4.993 4.350 -0.115 0.000 0.280 198 E C -1.658 174.788 176.600 -0.257 0.000 1.030 198 E CA -1.409 54.877 56.400 -0.191 0.000 0.812 198 E CB 1.585 31.176 29.700 -0.181 0.000 1.313 198 E HN 0.200 nan 8.360 nan 0.000 0.456 199 A N 0.734 123.360 122.820 -0.324 0.000 2.572 199 A HA 0.649 4.900 4.320 -0.115 0.000 0.295 199 A C -0.960 176.306 177.584 -0.529 0.000 1.072 199 A CA -0.722 51.041 52.037 -0.457 0.000 0.691 199 A CB 2.132 20.729 19.000 -0.672 0.000 1.291 199 A HN 0.448 nan 8.150 nan 0.000 0.404 200 T N 1.761 116.020 114.554 -0.490 0.000 2.771 200 T HA 0.478 4.759 4.350 -0.115 0.000 0.291 200 T C -0.712 173.655 174.700 -0.555 0.000 0.954 200 T CA 0.055 61.884 62.100 -0.452 0.000 1.045 200 T CB 0.342 69.025 68.868 -0.308 0.000 0.917 200 T HN 0.390 nan 8.240 nan 0.000 0.484 201 L N 4.305 125.165 121.223 -0.604 0.000 2.265 201 L HA 0.504 4.775 4.340 -0.115 0.000 0.289 201 L C 0.171 176.873 176.870 -0.280 0.000 1.033 201 L CA -0.291 54.242 54.840 -0.511 0.000 0.814 201 L CB 0.902 42.548 42.059 -0.688 0.000 1.203 201 L HN 0.499 nan 8.230 nan 0.000 0.423 202 R N 3.756 124.204 120.500 -0.085 0.000 2.387 202 R HA 0.503 4.775 4.340 -0.115 0.000 0.314 202 R C -1.339 175.020 176.300 0.099 0.000 0.958 202 R CA -0.450 55.604 56.100 -0.077 0.000 0.846 202 R CB 1.231 31.247 30.300 -0.474 0.000 1.147 202 R HN 0.708 nan 8.270 nan 0.000 0.447 203 c N 6.400 125.116 118.600 0.193 0.000 2.281 203 c HA 0.553 5.054 4.570 -0.115 0.000 0.325 203 c C -1.014 173.041 174.090 -0.058 0.000 1.282 203 c CA -0.656 55.718 56.329 0.076 0.000 1.640 203 c CB -0.435 41.981 42.510 -0.157 0.000 2.288 203 c HN 0.918 nan 8.230 nan 0.000 0.507 204 W N 4.329 125.613 121.300 -0.027 0.000 2.469 204 W HA 0.613 5.200 4.660 -0.122 0.000 0.320 204 W C 0.011 176.595 176.519 0.109 0.000 1.086 204 W CA -0.400 56.972 57.345 0.045 0.000 1.211 204 W CB 1.551 30.907 29.460 -0.175 0.000 1.298 204 W HN 0.919 nan 8.180 nan 0.000 0.525 205 A N 4.902 127.998 122.820 0.459 0.000 2.304 205 A HA 0.846 5.097 4.320 -0.115 0.000 0.314 205 A C -1.238 176.726 177.584 0.633 0.000 1.187 205 A CA -0.519 51.756 52.037 0.396 0.000 0.810 205 A CB 0.523 19.595 19.000 0.120 0.000 1.183 205 A HN 0.701 nan 8.150 nan 0.000 0.487 206 L N 1.248 122.776 121.223 0.509 0.000 2.283 206 L HA 0.502 4.774 4.340 -0.115 0.000 0.259 206 L C 0.730 177.771 176.870 0.286 0.000 1.027 206 L CA -0.599 54.469 54.840 0.380 0.000 0.828 206 L CB 2.040 44.251 42.059 0.252 0.000 1.380 206 L HN 1.069 nan 8.230 nan 0.000 0.425 207 S N -0.016 115.747 115.700 0.105 0.000 3.491 207 S HA -0.247 4.155 4.470 -0.115 0.000 0.371 207 S C -0.409 174.271 174.600 0.134 0.000 0.980 207 S CA 0.878 59.112 58.200 0.057 0.000 1.204 207 S CB -2.648 60.584 63.200 0.052 0.000 0.915 207 S HN 0.518 nan 8.310 nan 0.000 0.482 208 F N -1.735 118.286 119.950 0.118 0.000 2.483 208 F HA 0.897 5.357 4.527 -0.111 0.000 0.329 208 F C -0.330 175.669 175.800 0.333 0.000 1.064 208 F CA -1.913 56.126 58.000 0.065 0.000 0.986 208 F CB 0.794 39.618 39.000 -0.293 0.000 1.218 208 F HN 0.144 nan 8.300 nan 0.000 0.484 209 Y N 2.801 123.364 120.300 0.438 0.000 2.442 209 Y HA 0.508 4.983 4.550 -0.125 0.000 0.330 209 Y C -2.918 173.298 175.900 0.527 0.000 1.100 209 Y CA -2.322 56.064 58.100 0.475 0.000 1.034 209 Y CB 2.378 41.028 38.460 0.316 0.000 1.285 209 Y HN 0.507 nan 8.280 nan 0.000 0.440 210 P HA 0.261 nan 4.420 nan 0.000 0.307 210 P C -0.242 176.995 177.300 -0.105 0.000 1.306 210 P CA 0.400 63.029 63.100 -0.785 0.000 0.742 210 P CB 0.926 32.237 31.700 -0.648 0.000 1.349 211 A N -1.479 121.103 122.820 -0.397 0.000 1.975 211 A HA -0.024 4.227 4.320 -0.115 0.000 0.215 211 A C 1.096 178.661 177.584 -0.032 0.000 1.170 211 A CA 0.757 52.511 52.037 -0.472 0.000 0.656 211 A CB -1.076 17.197 19.000 -1.211 0.000 0.821 211 A HN 0.522 nan 8.150 nan 0.000 0.449 212 E N 0.231 120.358 120.200 -0.121 0.000 2.558 212 E HA 0.276 4.557 4.350 -0.115 0.000 0.255 212 E C -0.610 175.958 176.600 -0.054 0.000 0.968 212 E CA 0.655 56.992 56.400 -0.105 0.000 0.939 212 E CB -0.123 29.476 29.700 -0.168 0.000 0.921 212 E HN 0.414 nan 8.360 nan 0.000 0.477 213 I N 2.960 123.499 120.570 -0.053 0.000 2.800 213 I HA 0.236 4.337 4.170 -0.115 0.000 0.294 213 I C -1.369 174.697 176.117 -0.084 0.000 1.538 213 I CA -0.317 60.932 61.300 -0.085 0.000 1.010 213 I CB 2.108 39.961 38.000 -0.246 0.000 1.381 213 I HN 0.425 nan 8.210 nan 0.000 0.462 214 T N 7.039 121.543 114.554 -0.085 0.000 2.809 214 T HA 0.625 4.906 4.350 -0.115 0.000 0.284 214 T C -0.926 173.734 174.700 -0.068 0.000 0.992 214 T CA -0.364 61.698 62.100 -0.064 0.000 0.957 214 T CB 1.323 70.160 68.868 -0.051 0.000 0.942 214 T HN 0.222 nan 8.240 nan 0.000 0.439 215 L N 4.089 125.275 121.223 -0.060 0.000 2.343 215 L HA 0.655 4.926 4.340 -0.115 0.000 0.278 215 L C 0.404 177.250 176.870 -0.040 0.000 0.996 215 L CA -0.196 54.600 54.840 -0.074 0.000 0.831 215 L CB 1.804 43.823 42.059 -0.068 0.000 1.232 215 L HN 0.864 nan 8.230 nan 0.000 0.413 216 T N -1.650 112.875 114.554 -0.048 0.000 2.896 216 T HA 0.650 4.931 4.350 -0.115 0.000 0.297 216 T C -1.137 173.584 174.700 0.036 0.000 1.108 216 T CA -0.782 61.340 62.100 0.037 0.000 1.004 216 T CB 1.213 70.104 68.868 0.039 0.000 1.159 216 T HN 0.293 nan 8.240 nan 0.000 0.499 217 W N 0.775 122.158 121.300 0.139 0.000 2.606 217 W HA 0.603 5.193 4.660 -0.116 0.000 0.332 217 W C 0.058 176.680 176.519 0.171 0.000 1.052 217 W CA -0.583 56.881 57.345 0.198 0.000 1.223 217 W CB 1.993 31.570 29.460 0.196 0.000 1.383 217 W HN 0.673 nan 8.180 nan 0.000 0.524 218 Q N 2.261 122.352 119.800 0.486 0.000 2.348 218 Q HA 0.571 4.842 4.340 -0.115 0.000 0.271 218 Q C -0.761 175.338 176.000 0.166 0.000 1.067 218 Q CA -1.341 54.614 55.803 0.253 0.000 0.839 218 Q CB 2.973 31.803 28.738 0.153 0.000 1.354 218 Q HN 0.371 nan 8.270 nan 0.000 0.447 219 R N 1.576 122.038 120.500 -0.065 0.000 2.451 219 R HA 0.153 4.424 4.340 -0.115 0.000 0.307 219 R C -1.135 175.063 176.300 -0.169 0.000 0.965 219 R CA -0.239 55.643 56.100 -0.364 0.000 0.865 219 R CB 0.687 30.572 30.300 -0.692 0.000 1.174 219 R HN 0.654 nan 8.270 nan 0.000 0.455 220 D N 3.736 124.068 120.400 -0.113 0.000 2.701 220 D HA -0.201 4.370 4.640 -0.115 0.000 0.235 220 D C 0.844 177.138 176.300 -0.010 0.000 1.155 220 D CA 1.911 55.887 54.000 -0.039 0.000 0.649 220 D CB -1.125 39.647 40.800 -0.046 0.000 1.050 220 D HN 1.079 nan 8.370 nan 0.000 0.425 221 G N -0.971 107.840 108.800 0.017 0.000 2.189 221 G HA2 -0.354 3.537 3.960 -0.115 0.000 0.267 221 G HA3 -0.354 3.537 3.960 -0.115 0.000 0.267 221 G C -0.001 174.887 174.900 -0.020 0.000 0.975 221 G CA 0.589 45.695 45.100 0.010 0.000 0.644 221 G HN 0.493 nan 8.290 nan 0.000 0.537 222 E N 1.594 121.781 120.200 -0.021 0.000 2.227 222 E HA 0.290 4.571 4.350 -0.115 0.000 0.282 222 E C -0.427 176.170 176.600 -0.006 0.000 1.015 222 E CA -0.596 55.791 56.400 -0.021 0.000 0.823 222 E CB 1.132 30.818 29.700 -0.024 0.000 1.081 222 E HN 0.396 nan 8.360 nan 0.000 0.396 223 D N 2.371 122.767 120.400 -0.007 0.000 2.424 223 D HA -0.009 4.563 4.640 -0.115 0.000 0.244 223 D C 0.302 176.631 176.300 0.048 0.000 1.134 223 D CA 0.294 54.304 54.000 0.018 0.000 0.881 223 D CB 1.005 41.803 40.800 -0.004 0.000 1.191 223 D HN 0.214 nan 8.370 nan 0.000 0.445 224 Q N 1.663 121.525 119.800 0.102 0.000 2.375 224 Q HA 0.066 4.337 4.340 -0.115 0.000 0.316 224 Q C 1.050 177.112 176.000 0.104 0.000 0.927 224 Q CA -0.119 55.752 55.803 0.114 0.000 1.029 224 Q CB 0.506 29.357 28.738 0.188 0.000 1.202 224 Q HN 0.453 nan 8.270 nan 0.000 0.431 225 T N 0.617 115.213 114.554 0.070 0.000 2.635 225 T HA -0.219 4.062 4.350 -0.115 0.000 0.267 225 T C 1.608 176.336 174.700 0.046 0.000 1.040 225 T CA 1.526 63.659 62.100 0.055 0.000 1.156 225 T CB 0.161 69.047 68.868 0.031 0.000 0.863 225 T HN 0.418 nan 8.240 nan 0.000 0.430 226 Q N 0.262 120.084 119.800 0.036 0.000 2.378 226 Q HA -0.005 4.266 4.340 -0.115 0.000 0.205 226 Q C 0.807 176.823 176.000 0.028 0.000 0.954 226 Q CA 0.695 56.514 55.803 0.026 0.000 0.901 226 Q CB 0.338 29.087 28.738 0.018 0.000 0.981 226 Q HN 0.485 nan 8.270 nan 0.000 0.483 227 D N -0.022 120.401 120.400 0.040 0.000 2.559 227 D HA 0.093 4.665 4.640 -0.115 0.000 0.234 227 D C -0.531 175.786 176.300 0.028 0.000 1.226 227 D CA 0.197 54.215 54.000 0.030 0.000 0.830 227 D CB 0.930 41.752 40.800 0.036 0.000 1.028 227 D HN -0.023 nan 8.370 nan 0.000 0.492 228 T N 0.744 115.330 114.554 0.054 0.000 2.823 228 T HA 0.205 4.487 4.350 -0.115 0.000 0.279 228 T C -0.163 174.579 174.700 0.070 0.000 0.998 228 T CA -0.539 61.611 62.100 0.083 0.000 0.994 228 T CB 2.740 71.712 68.868 0.174 0.000 0.960 228 T HN -0.035 nan 8.240 nan 0.000 0.448 229 E N 2.546 122.803 120.200 0.095 0.000 2.200 229 E HA 0.465 4.746 4.350 -0.115 0.000 0.283 229 E C -1.375 175.249 176.600 0.038 0.000 1.015 229 E CA -0.713 55.739 56.400 0.087 0.000 0.819 229 E CB 0.641 30.452 29.700 0.185 0.000 1.081 229 E HN 0.248 nan 8.360 nan 0.000 0.397 230 L N 6.104 127.256 121.223 -0.119 0.000 2.381 230 L HA 0.359 4.630 4.340 -0.115 0.000 0.274 230 L C -0.908 175.703 176.870 -0.432 0.000 0.988 230 L CA -0.875 53.828 54.840 -0.228 0.000 0.824 230 L CB 1.696 43.695 42.059 -0.100 0.000 1.263 230 L HN 0.419 nan 8.230 nan 0.000 0.410 231 V N 1.314 120.784 119.914 -0.740 0.000 2.837 231 V HA 0.585 4.637 4.120 -0.115 0.000 0.310 231 V C 0.178 176.057 176.094 -0.358 0.000 1.059 231 V CA -0.928 60.977 62.300 -0.658 0.000 1.004 231 V CB 1.421 32.644 31.823 -1.001 0.000 1.045 231 V HN 0.894 nan 8.190 nan 0.000 0.465 232 E N 1.659 121.721 120.200 -0.231 0.000 2.452 232 E HA 0.089 4.370 4.350 -0.115 0.000 0.261 232 E C 0.003 176.561 176.600 -0.069 0.000 0.987 232 E CA -0.177 56.149 56.400 -0.123 0.000 0.926 232 E CB 0.476 30.124 29.700 -0.086 0.000 0.934 232 E HN 0.879 nan 8.360 nan 0.000 0.452 233 T N 5.385 119.933 114.554 -0.010 0.000 2.908 233 T HA 0.053 4.335 4.350 -0.115 0.000 0.301 233 T C 0.005 174.781 174.700 0.126 0.000 1.019 233 T CA 0.255 62.409 62.100 0.090 0.000 1.152 233 T CB 0.091 69.009 68.868 0.084 0.000 0.966 233 T HN 0.494 nan 8.240 nan 0.000 0.540 234 R N 3.143 123.766 120.500 0.205 0.000 2.744 234 R HA 0.596 4.867 4.340 -0.115 0.000 0.279 234 R C -3.292 173.148 176.300 0.234 0.000 0.977 234 R CA -2.480 53.733 56.100 0.188 0.000 0.906 234 R CB 1.516 31.888 30.300 0.121 0.000 1.197 234 R HN 0.267 nan 8.270 nan 0.000 0.463 235 P HA 0.118 nan 4.420 nan 0.000 0.280 235 P C -0.044 177.163 177.300 -0.154 0.000 1.244 235 P CA -0.244 62.750 63.100 -0.178 0.000 0.784 235 P CB 1.717 33.336 31.700 -0.135 0.000 0.913 236 A N 3.063 125.731 122.820 -0.254 0.000 2.067 236 A HA 0.281 4.532 4.320 -0.115 0.000 0.217 236 A C 1.662 179.169 177.584 -0.129 0.000 1.156 236 A CA 1.473 53.423 52.037 -0.145 0.000 0.683 236 A CB -1.216 17.698 19.000 -0.143 0.000 0.808 236 A HN 0.699 nan 8.150 nan 0.000 0.455 237 G N -0.235 108.461 108.800 -0.173 0.000 2.218 237 G HA2 -0.231 3.661 3.960 -0.115 0.000 0.216 237 G HA3 -0.231 3.661 3.960 -0.115 0.000 0.216 237 G C 0.270 175.097 174.900 -0.121 0.000 0.994 237 G CA 0.738 45.765 45.100 -0.121 0.000 0.637 237 G HN 0.837 nan 8.290 nan 0.000 0.505 238 D N -0.393 119.922 120.400 -0.143 0.000 2.501 238 D HA 0.460 5.031 4.640 -0.115 0.000 0.224 238 D C 1.602 177.824 176.300 -0.129 0.000 1.202 238 D CA 0.514 54.446 54.000 -0.113 0.000 0.829 238 D CB -0.189 40.559 40.800 -0.088 0.000 1.023 238 D HN 1.556 nan 8.370 nan 0.000 0.499 239 G N 0.154 108.842 108.800 -0.186 0.000 2.213 239 G HA2 -0.259 3.632 3.960 -0.115 0.000 0.236 239 G HA3 -0.259 3.632 3.960 -0.115 0.000 0.236 239 G C 0.534 175.313 174.900 -0.203 0.000 0.991 239 G CA 0.385 45.385 45.100 -0.167 0.000 0.629 239 G HN 0.818 nan 8.290 nan 0.000 0.517 240 T N -1.484 112.907 114.554 -0.272 0.000 2.897 240 T HA 0.809 5.090 4.350 -0.115 0.000 0.278 240 T C -0.114 174.180 174.700 -0.677 0.000 0.981 240 T CA -0.652 61.290 62.100 -0.263 0.000 0.973 240 T CB 2.118 70.927 68.868 -0.098 0.000 1.092 240 T HN 0.416 nan 8.240 nan 0.000 0.543 241 F N -0.512 119.198 119.950 -0.401 0.000 2.631 241 F HA 0.643 5.054 4.527 -0.194 0.000 0.328 241 F C 0.208 175.493 175.800 -0.860 0.000 1.067 241 F CA -0.950 56.686 58.000 -0.606 0.000 0.969 241 F CB 2.435 41.022 39.000 -0.687 0.000 1.332 241 F HN 0.581 nan 8.300 nan 0.000 0.490 242 Q N 1.162 120.852 119.800 -0.184 0.000 2.377 242 Q HA 0.556 4.827 4.340 -0.115 0.000 0.279 242 Q C -1.527 174.718 176.000 0.408 0.000 1.049 242 Q CA -1.214 54.712 55.803 0.206 0.000 0.825 242 Q CB 3.877 32.773 28.738 0.263 0.000 1.401 242 Q HN 0.521 nan 8.270 nan 0.000 0.404 243 K N 1.681 122.408 120.400 0.544 0.000 2.568 243 K HA 0.512 4.764 4.320 -0.115 0.000 0.273 243 K C -1.957 174.802 176.600 0.265 0.000 0.951 243 K CA -0.605 55.872 56.287 0.318 0.000 0.854 243 K CB 2.100 34.782 32.500 0.303 0.000 1.424 243 K HN 0.742 nan 8.250 nan 0.000 0.427 244 W N 0.719 121.939 121.300 -0.132 0.000 3.083 244 W HA 0.818 5.416 4.660 -0.103 0.000 0.333 244 W C -2.027 174.360 176.519 -0.220 0.000 1.217 244 W CA -1.040 56.069 57.345 -0.394 0.000 1.170 244 W CB 1.443 30.210 29.460 -1.156 0.000 1.437 244 W HN 0.677 nan 8.180 nan 0.000 0.557 245 A N 1.629 124.654 122.820 0.341 0.000 2.408 245 A HA 0.830 5.081 4.320 -0.115 0.000 0.295 245 A C -1.435 176.548 177.584 0.666 0.000 1.040 245 A CA -0.461 51.834 52.037 0.429 0.000 0.707 245 A CB 1.175 20.338 19.000 0.272 0.000 1.235 245 A HN 1.315 nan 8.150 nan 0.000 0.418 246 A N 1.415 124.543 122.820 0.512 0.000 2.401 246 A HA 0.904 5.155 4.320 -0.115 0.000 0.310 246 A C -0.343 177.126 177.584 -0.192 0.000 1.075 246 A CA -0.186 51.921 52.037 0.116 0.000 0.746 246 A CB 1.450 20.419 19.000 -0.051 0.000 1.277 246 A HN 2.210 nan 8.150 nan 0.000 0.425 247 V N -1.054 118.504 119.914 -0.594 0.000 3.078 247 V HA 0.816 4.867 4.120 -0.115 0.000 0.311 247 V C -0.672 175.070 176.094 -0.587 0.000 1.138 247 V CA -0.880 61.064 62.300 -0.594 0.000 1.007 247 V CB 1.426 32.752 31.823 -0.829 0.000 1.045 247 V HN 0.684 nan 8.190 nan 0.000 0.432 248 V N 2.474 122.132 119.914 -0.428 0.000 2.370 248 V HA 0.490 4.542 4.120 -0.115 0.000 0.279 248 V C -0.150 175.681 176.094 -0.438 0.000 1.029 248 V CA -0.306 61.768 62.300 -0.376 0.000 0.870 248 V CB 1.436 33.127 31.823 -0.220 0.000 0.984 248 V HN 0.727 nan 8.190 nan 0.000 0.451 249 V N 8.435 128.042 119.914 -0.511 0.000 2.334 249 V HA 0.366 4.418 4.120 -0.115 0.000 0.281 249 V C -2.300 173.656 176.094 -0.230 0.000 1.016 249 V CA -1.994 59.992 62.300 -0.522 0.000 0.832 249 V CB 1.825 33.209 31.823 -0.733 0.000 0.999 249 V HN 0.723 nan 8.190 nan 0.000 0.439 250 P HA 0.150 nan 4.420 nan 0.000 0.271 250 P C 0.037 177.351 177.300 0.023 0.000 1.218 250 P CA 0.001 63.111 63.100 0.016 0.000 0.780 250 P CB 0.442 32.184 31.700 0.069 0.000 0.901 251 S N 1.634 117.358 115.700 0.040 0.000 2.593 251 S HA 0.241 4.643 4.470 -0.115 0.000 0.300 251 S C 1.600 176.235 174.600 0.058 0.000 1.267 251 S CA 1.356 59.582 58.200 0.043 0.000 1.065 251 S CB -0.921 62.312 63.200 0.055 0.000 0.807 251 S HN 0.924 nan 8.310 nan 0.000 0.499 252 G N 2.955 111.795 108.800 0.067 0.000 2.162 252 G HA2 -0.278 3.613 3.960 -0.115 0.000 0.260 252 G HA3 -0.278 3.613 3.960 -0.115 0.000 0.260 252 G C 0.340 175.302 174.900 0.103 0.000 0.976 252 G CA 0.491 45.639 45.100 0.079 0.000 0.655 252 G HN 0.703 nan 8.290 nan 0.000 0.533 253 Q N -0.754 119.117 119.800 0.119 0.000 2.179 253 Q HA 0.282 4.553 4.340 -0.115 0.000 0.213 253 Q C 1.748 177.907 176.000 0.265 0.000 0.833 253 Q CA 0.126 56.037 55.803 0.180 0.000 0.990 253 Q CB 0.315 29.184 28.738 0.220 0.000 1.132 253 Q HN 0.539 nan 8.270 nan 0.000 0.493 254 E N 1.678 122.004 120.200 0.209 0.000 2.097 254 E HA -0.282 3.999 4.350 -0.115 0.000 0.196 254 E C 1.908 178.717 176.600 0.348 0.000 1.000 254 E CA 1.608 58.165 56.400 0.262 0.000 0.804 254 E CB -0.043 29.836 29.700 0.297 0.000 0.740 254 E HN 0.405 nan 8.360 nan 0.000 0.454 255 Q N 0.804 120.765 119.800 0.268 0.000 2.291 255 Q HA -0.186 4.085 4.340 -0.115 0.000 0.206 255 Q C 1.621 177.738 176.000 0.195 0.000 0.976 255 Q CA 1.265 57.198 55.803 0.216 0.000 0.875 255 Q CB -0.111 28.716 28.738 0.148 0.000 0.927 255 Q HN 0.240 nan 8.270 nan 0.000 0.450 256 R N -0.755 119.859 120.500 0.190 0.000 2.236 256 R HA 0.031 4.302 4.340 -0.115 0.000 0.208 256 R C -0.086 176.226 176.300 0.019 0.000 1.036 256 R CA 0.374 56.505 56.100 0.052 0.000 1.001 256 R CB 0.103 30.358 30.300 -0.074 0.000 0.896 256 R HN 0.226 nan 8.270 nan 0.000 0.464 257 Y N 0.763 121.178 120.300 0.191 0.000 2.326 257 Y HA 0.176 4.657 4.550 -0.115 0.000 0.337 257 Y C 0.496 176.649 175.900 0.422 0.000 1.023 257 Y CA -0.579 57.702 58.100 0.301 0.000 1.143 257 Y CB 1.639 40.224 38.460 0.208 0.000 1.183 257 Y HN -0.101 nan 8.280 nan 0.000 0.485 258 T N -0.338 114.539 114.554 0.539 0.000 2.863 258 T HA 0.475 4.757 4.350 -0.115 0.000 0.285 258 T C -0.806 173.919 174.700 0.041 0.000 1.009 258 T CA -0.881 61.373 62.100 0.256 0.000 0.989 258 T CB 1.235 70.146 68.868 0.073 0.000 1.004 258 T HN 0.739 nan 8.240 nan 0.000 0.455 259 c N 3.908 122.203 118.600 -0.507 0.000 2.341 259 c HA 0.579 5.081 4.570 -0.115 0.000 0.338 259 c C -0.407 173.320 174.090 -0.605 0.000 1.257 259 c CA -0.406 55.380 56.329 -0.905 0.000 1.883 259 c CB -0.618 41.091 42.510 -1.336 0.000 2.334 259 c HN 0.999 nan 8.230 nan 0.000 0.524 260 H N 4.317 123.202 119.070 -0.307 0.000 2.539 260 H HA 0.487 4.974 4.556 -0.116 0.000 0.332 260 H C -0.881 174.353 175.328 -0.156 0.000 1.031 260 H CA -0.288 55.662 56.048 -0.163 0.000 1.206 260 H CB 1.813 31.519 29.762 -0.094 0.000 1.446 260 H HN 0.521 nan 8.280 nan 0.000 0.496 261 V N 4.374 124.256 119.914 -0.053 0.000 2.409 261 V HA 0.215 4.266 4.120 -0.115 0.000 0.291 261 V C -0.170 175.907 176.094 -0.029 0.000 1.020 261 V CA -0.737 61.523 62.300 -0.067 0.000 0.848 261 V CB 1.787 33.555 31.823 -0.091 0.000 0.990 261 V HN 0.721 nan 8.190 nan 0.000 0.430 262 Q N 3.961 123.743 119.800 -0.031 0.000 2.331 262 Q HA 0.612 4.884 4.340 -0.115 0.000 0.267 262 Q C -1.021 174.978 176.000 -0.000 0.000 1.006 262 Q CA -0.519 55.275 55.803 -0.015 0.000 0.818 262 Q CB 2.268 30.989 28.738 -0.027 0.000 1.276 262 Q HN 0.811 nan 8.270 nan 0.000 0.450 263 H N 1.422 120.436 119.070 -0.092 0.000 3.112 263 H HA 0.057 4.541 4.556 -0.120 0.000 0.347 263 H C -0.162 175.141 175.328 -0.043 0.000 1.188 263 H CA -0.223 55.764 56.048 -0.100 0.000 1.240 263 H CB 1.863 31.530 29.762 -0.158 0.000 1.920 263 H HN 0.828 nan 8.280 nan 0.000 0.535 264 E N 2.359 122.303 120.200 -0.427 0.000 2.130 264 E HA -0.127 4.154 4.350 -0.115 0.000 0.196 264 E C 1.523 178.158 176.600 0.059 0.000 0.998 264 E CA 1.420 57.711 56.400 -0.181 0.000 0.806 264 E CB -0.063 29.471 29.700 -0.277 0.000 0.738 264 E HN 0.773 nan 8.360 nan 0.000 0.459 265 G N 0.214 109.205 108.800 0.317 0.000 2.744 265 G HA2 -0.013 3.879 3.960 -0.115 0.000 0.211 265 G HA3 -0.013 3.879 3.960 -0.115 0.000 0.211 265 G C 0.652 175.661 174.900 0.180 0.000 1.143 265 G CA -0.127 45.143 45.100 0.284 0.000 0.788 265 G HN 0.030 nan 8.290 nan 0.000 0.534 266 L N 1.135 122.452 121.223 0.158 0.000 2.312 266 L HA 0.259 4.530 4.340 -0.115 0.000 0.281 266 L C -0.695 176.212 176.870 0.062 0.000 1.070 266 L CA -1.767 53.127 54.840 0.091 0.000 0.805 266 L CB 1.954 44.056 42.059 0.073 0.000 1.174 266 L HN -0.037 nan 8.230 nan 0.000 0.434 267 P HA -0.066 nan 4.420 nan 0.000 0.222 267 P C -0.491 176.824 177.300 0.026 0.000 1.153 267 P CA 1.091 64.212 63.100 0.035 0.000 0.798 267 P CB 0.288 32.007 31.700 0.031 0.000 0.796 268 K N -1.177 119.238 120.400 0.024 0.000 2.536 268 K HA 0.600 4.851 4.320 -0.115 0.000 0.269 268 K C -3.352 173.259 176.600 0.019 0.000 0.965 268 K CA -2.453 53.845 56.287 0.019 0.000 0.860 268 K CB 0.695 33.205 32.500 0.016 0.000 1.423 268 K HN -0.333 nan 8.250 nan 0.000 0.438 269 P HA 0.133 nan 4.420 nan 0.000 0.269 269 P C -0.787 176.518 177.300 0.009 0.000 1.209 269 P CA -0.260 62.851 63.100 0.019 0.000 0.776 269 P CB 0.442 32.161 31.700 0.031 0.000 0.876 270 L N 1.977 123.192 121.223 -0.013 0.000 2.325 270 L HA 0.387 4.658 4.340 -0.115 0.000 0.279 270 L C 0.354 177.156 176.870 -0.114 0.000 1.054 270 L CA -0.155 54.657 54.840 -0.047 0.000 0.804 270 L CB 1.115 43.143 42.059 -0.052 0.000 1.200 270 L HN 0.285 nan 8.230 nan 0.000 0.436 271 T N 4.516 118.980 114.554 -0.150 0.000 2.809 271 T HA 0.571 4.852 4.350 -0.115 0.000 0.296 271 T C -0.208 174.361 174.700 -0.218 0.000 1.015 271 T CA -0.396 61.516 62.100 -0.313 0.000 0.954 271 T CB 0.720 69.457 68.868 -0.219 0.000 0.950 271 T HN 0.265 nan 8.240 nan 0.000 0.450 272 L N 2.992 124.061 121.223 -0.256 0.000 2.330 272 L HA 0.754 5.026 4.340 -0.115 0.000 0.271 272 L C 0.168 177.010 176.870 -0.047 0.000 1.013 272 L CA -1.121 53.645 54.840 -0.123 0.000 0.816 272 L CB 2.145 44.132 42.059 -0.120 0.000 1.287 272 L HN 0.397 nan 8.230 nan 0.000 0.435 273 R N 0.777 121.315 120.500 0.063 0.000 2.668 273 R HA 0.254 4.526 4.340 -0.115 0.000 0.272 273 R C -1.687 174.759 176.300 0.242 0.000 1.019 273 R CA -0.675 55.537 56.100 0.187 0.000 0.894 273 R CB 2.325 32.704 30.300 0.132 0.000 1.228 273 R HN 0.654 nan 8.270 nan 0.000 0.460 274 W N 5.861 127.282 121.300 0.201 0.000 2.388 274 W HA 0.195 4.785 4.660 -0.116 0.000 0.308 274 W C -0.775 175.815 176.519 0.119 0.000 1.263 274 W CA 0.470 57.918 57.345 0.171 0.000 1.286 274 W CB 0.508 30.098 29.460 0.217 0.000 1.294 274 W HN 0.786 nan 8.180 nan 0.000 0.493 275 E N 0.000 120.026 120.200 -0.290 0.000 2.725 275 E HA 0.000 4.281 4.350 -0.115 0.000 0.291 275 E CA 0.000 56.307 56.400 -0.155 0.000 0.976 275 E CB 0.000 29.685 29.700 -0.024 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440