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 2x4p_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL 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 4.577 3.960 1.029 0.000 0.244 1 G C 0.000 174.813 174.900 -0.145 0.000 0.946 1 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 2 S N -0.266 115.305 115.700 -0.216 0.000 2.580 2 S HA 0.624 5.711 4.470 1.029 0.000 0.274 2 S C -0.428 173.908 174.600 -0.440 0.000 1.329 2 S CA -0.342 57.747 58.200 -0.185 0.000 1.036 2 S CB 0.127 63.272 63.200 -0.091 0.000 0.919 2 S HN 0.543 nan 8.310 nan 0.000 0.515 3 H N 0.960 120.024 119.070 -0.010 0.000 2.865 3 H HA 0.589 5.762 4.556 1.028 0.000 0.372 3 H C -0.768 174.554 175.328 -0.010 0.000 1.173 3 H CA -0.732 55.294 56.048 -0.036 0.000 1.147 3 H CB 1.888 31.564 29.762 -0.143 0.000 1.805 3 H HN 0.726 nan 8.280 nan 0.000 0.553 4 S N 1.070 116.870 115.700 0.166 0.000 2.546 4 S HA 0.561 5.648 4.470 1.029 0.000 0.274 4 S C -0.613 174.090 174.600 0.171 0.000 1.121 4 S CA -0.986 57.317 58.200 0.171 0.000 0.887 4 S CB 2.656 65.984 63.200 0.215 0.000 1.094 4 S HN 0.619 nan 8.310 nan 0.000 0.474 5 M N 2.548 122.252 119.600 0.174 0.000 2.253 5 M HA 0.590 5.687 4.480 1.029 0.000 0.314 5 M C -1.489 174.913 176.300 0.169 0.000 1.019 5 M CA -0.353 55.053 55.300 0.176 0.000 0.932 5 M CB 1.450 34.169 32.600 0.198 0.000 1.606 5 M HN 0.880 nan 8.290 nan 0.000 0.430 6 R N 3.434 123.983 120.500 0.082 0.000 2.673 6 R HA 0.526 5.483 4.340 1.029 0.000 0.281 6 R C -2.053 173.992 176.300 -0.425 0.000 0.991 6 R CA -0.690 55.366 56.100 -0.073 0.000 0.896 6 R CB 2.263 32.519 30.300 -0.074 0.000 1.201 6 R HN 0.621 nan 8.270 nan 0.000 0.457 7 Y N 1.505 121.538 120.300 -0.445 0.000 2.364 7 Y HA 0.444 5.640 4.550 1.076 0.000 0.340 7 Y C -0.595 174.674 175.900 -1.051 0.000 0.975 7 Y CA -0.667 57.016 58.100 -0.695 0.000 1.089 7 Y CB 1.403 39.397 38.460 -0.777 0.000 1.192 7 Y HN 0.390 nan 8.280 nan 0.000 0.454 8 F N 3.746 123.415 119.950 -0.467 0.000 2.444 8 F HA 0.576 5.721 4.527 1.030 0.000 0.342 8 F C -1.007 174.409 175.800 -0.639 0.000 1.121 8 F CA -1.001 56.777 58.000 -0.370 0.000 0.997 8 F CB 0.913 39.839 39.000 -0.123 0.000 1.130 8 F HN 0.211 nan 8.300 nan 0.000 0.454 9 F N 0.811 120.831 119.950 0.116 0.000 2.507 9 F HA 0.634 5.865 4.527 1.173 0.000 0.325 9 F C -0.037 175.789 175.800 0.043 0.000 1.116 9 F CA -0.844 57.150 58.000 -0.010 0.000 0.930 9 F CB 2.253 41.289 39.000 0.060 0.000 1.146 9 F HN 0.242 nan 8.300 nan 0.000 0.447 10 T N 1.376 115.972 114.554 0.070 0.000 2.879 10 T HA 0.474 5.442 4.350 1.029 0.000 0.290 10 T C -0.914 173.897 174.700 0.185 0.000 0.993 10 T CA -0.818 61.362 62.100 0.132 0.000 0.975 10 T CB 1.661 70.559 68.868 0.050 0.000 0.981 10 T HN 0.471 nan 8.240 nan 0.000 0.439 11 S N 2.450 118.345 115.700 0.325 0.000 2.756 11 S HA 0.623 5.710 4.470 1.029 0.000 0.303 11 S C -0.651 174.109 174.600 0.267 0.000 1.135 11 S CA -0.511 57.924 58.200 0.393 0.000 1.066 11 S CB 0.512 64.062 63.200 0.583 0.000 1.008 11 S HN 0.503 nan 8.310 nan 0.000 0.482 12 V N 4.324 124.362 119.914 0.206 0.000 2.513 12 V HA 0.596 5.334 4.120 1.029 0.000 0.299 12 V C 0.204 176.386 176.094 0.147 0.000 1.035 12 V CA -0.867 61.524 62.300 0.151 0.000 0.889 12 V CB 1.946 33.828 31.823 0.097 0.000 0.988 12 V HN 0.900 nan 8.190 nan 0.000 0.440 13 S N 4.973 120.760 115.700 0.144 0.000 2.452 13 S HA 0.491 5.579 4.470 1.029 0.000 0.284 13 S C 0.012 174.671 174.600 0.097 0.000 1.171 13 S CA -0.858 57.421 58.200 0.132 0.000 1.064 13 S CB 0.446 63.742 63.200 0.160 0.000 0.967 13 S HN 0.834 nan 8.310 nan 0.000 0.484 14 R N 1.754 122.302 120.500 0.080 0.000 2.790 14 R HA 0.409 5.367 4.340 1.029 0.000 0.274 14 R C -3.110 173.222 176.300 0.054 0.000 1.334 14 R CA -1.887 54.247 56.100 0.057 0.000 1.543 14 R CB -0.285 30.043 30.300 0.047 0.000 1.154 14 R HN 0.323 nan 8.270 nan 0.000 0.601 15 P HA 0.026 nan 4.420 nan 0.000 0.264 15 P C 0.789 178.112 177.300 0.038 0.000 1.193 15 P CA 0.937 64.069 63.100 0.052 0.000 0.763 15 P CB 0.883 32.619 31.700 0.061 0.000 0.810 16 G N 3.219 112.039 108.800 0.033 0.000 2.179 16 G HA2 -0.317 4.261 3.960 1.029 0.000 0.257 16 G HA3 -0.317 4.261 3.960 1.029 0.000 0.257 16 G C 0.500 175.414 174.900 0.023 0.000 1.010 16 G CA -0.119 44.997 45.100 0.026 0.000 0.736 16 G HN 0.619 nan 8.290 nan 0.000 0.513 17 R N -0.689 119.828 120.500 0.027 0.000 2.661 17 R HA 0.494 5.452 4.340 1.029 0.000 0.429 17 R C 0.927 177.244 176.300 0.028 0.000 1.044 17 R CA 0.294 56.409 56.100 0.024 0.000 1.065 17 R CB 0.670 30.984 30.300 0.023 0.000 1.377 17 R HN 1.443 nan 8.270 nan 0.000 0.600 18 G N 0.729 109.547 108.800 0.030 0.000 2.396 18 G HA2 -0.166 4.411 3.960 1.029 0.000 0.254 18 G HA3 -0.166 4.411 3.960 1.029 0.000 0.254 18 G C -1.050 173.876 174.900 0.043 0.000 1.248 18 G CA -0.921 44.199 45.100 0.034 0.000 1.033 18 G HN 0.046 nan 8.290 nan 0.000 0.502 19 E N 0.634 120.864 120.200 0.051 0.000 2.312 19 E HA 0.527 5.495 4.350 1.029 0.000 0.259 19 E C -2.197 174.454 176.600 0.084 0.000 1.122 19 E CA -1.488 54.950 56.400 0.062 0.000 0.922 19 E CB 0.323 30.061 29.700 0.063 0.000 1.109 19 E HN 0.251 nan 8.360 nan 0.000 0.442 20 P HA 0.049 nan 4.420 nan 0.000 0.265 20 P C -0.273 177.131 177.300 0.174 0.000 1.193 20 P CA 0.001 63.184 63.100 0.137 0.000 0.765 20 P CB 0.354 32.148 31.700 0.157 0.000 0.823 21 R N 3.735 124.332 120.500 0.162 0.000 2.351 21 R HA 0.252 5.209 4.340 1.029 0.000 0.318 21 R C -1.275 175.179 176.300 0.257 0.000 1.055 21 R CA 0.160 56.360 56.100 0.165 0.000 0.968 21 R CB -1.100 29.260 30.300 0.100 0.000 0.974 21 R HN 0.315 nan 8.270 nan 0.000 0.439 22 F N 6.153 126.185 119.950 0.138 0.000 2.444 22 F HA 0.570 5.737 4.527 1.067 0.000 0.342 22 F C -0.898 175.021 175.800 0.197 0.000 1.121 22 F CA -1.067 57.049 58.000 0.194 0.000 0.997 22 F CB 0.898 40.042 39.000 0.241 0.000 1.130 22 F HN 0.414 nan 8.300 nan 0.000 0.454 23 I N 5.587 125.831 120.570 -0.544 0.000 2.499 23 I HA 0.616 5.403 4.170 1.029 0.000 0.288 23 I C -0.978 174.803 176.117 -0.559 0.000 1.048 23 I CA -0.910 60.147 61.300 -0.405 0.000 1.062 23 I CB 1.895 39.787 38.000 -0.180 0.000 1.238 23 I HN 0.749 nan 8.210 nan 0.000 0.426 24 A N 6.330 128.952 122.820 -0.330 0.000 2.371 24 A HA 0.874 5.811 4.320 1.029 0.000 0.311 24 A C -0.818 176.674 177.584 -0.153 0.000 1.068 24 A CA -0.568 51.315 52.037 -0.256 0.000 0.744 24 A CB 1.780 20.775 19.000 -0.008 0.000 1.239 24 A HN 0.579 nan 8.150 nan 0.000 0.435 25 V N -0.296 119.519 119.914 -0.164 0.000 2.914 25 V HA 1.009 5.746 4.120 1.029 0.000 0.314 25 V C 0.060 176.083 176.094 -0.118 0.000 1.084 25 V CA -0.099 62.123 62.300 -0.131 0.000 0.963 25 V CB 1.575 33.348 31.823 -0.083 0.000 1.025 25 V HN 1.495 nan 8.190 nan 0.000 0.432 26 G N 1.654 110.243 108.800 -0.352 0.000 2.495 26 G HA2 0.722 5.299 3.960 1.029 0.000 0.318 26 G HA3 0.722 5.299 3.960 1.029 0.000 0.318 26 G C -2.077 172.600 174.900 -0.371 0.000 1.257 26 G CA -0.694 44.071 45.100 -0.559 0.000 0.962 26 G HN 0.735 nan 8.290 nan 0.000 0.483 27 Y N 0.364 120.739 120.300 0.124 0.000 2.421 27 Y HA 0.453 5.618 4.550 1.026 0.000 0.339 27 Y C -0.116 176.005 175.900 0.368 0.000 0.996 27 Y CA -0.743 57.584 58.100 0.379 0.000 1.046 27 Y CB 2.843 41.501 38.460 0.328 0.000 1.226 27 Y HN 0.384 nan 8.280 nan 0.000 0.445 28 V N 4.718 124.896 119.914 0.440 0.000 2.394 28 V HA 0.225 4.963 4.120 1.029 0.000 0.282 28 V C 0.003 176.294 176.094 0.328 0.000 1.031 28 V CA -0.490 61.938 62.300 0.213 0.000 0.881 28 V CB 0.923 32.741 31.823 -0.008 0.000 0.982 28 V HN 0.978 nan 8.190 nan 0.000 0.451 29 D N 3.441 124.004 120.400 0.273 0.000 3.740 29 D HA -0.252 5.005 4.640 1.029 0.000 0.147 29 D C 0.668 177.146 176.300 0.296 0.000 0.885 29 D CA 1.951 56.105 54.000 0.256 0.000 1.051 29 D CB -0.328 40.642 40.800 0.283 0.000 0.480 29 D HN 0.723 nan 8.370 nan 0.000 0.469 30 D N 0.338 120.947 120.400 0.348 0.000 2.340 30 D HA 0.121 5.378 4.640 1.029 0.000 0.217 30 D C -0.231 176.495 176.300 0.709 0.000 1.081 30 D CA 0.447 54.693 54.000 0.411 0.000 0.842 30 D CB 0.246 41.199 40.800 0.254 0.000 0.934 30 D HN 0.071 nan 8.370 nan 0.000 0.511 31 T N 1.093 116.061 114.554 0.691 0.000 2.756 31 T HA 0.165 5.132 4.350 1.029 0.000 0.290 31 T C 0.062 175.064 174.700 0.503 0.000 0.985 31 T CA -0.527 61.925 62.100 0.587 0.000 0.955 31 T CB 2.135 71.308 68.868 0.509 0.000 0.930 31 T HN -0.043 nan 8.240 nan 0.000 0.451 32 Q N 2.972 122.877 119.800 0.175 0.000 2.304 32 Q HA 0.245 5.203 4.340 1.029 0.000 0.260 32 Q C -0.142 175.818 176.000 -0.068 0.000 0.965 32 Q CA -0.282 55.293 55.803 -0.380 0.000 0.898 32 Q CB 0.322 28.632 28.738 -0.713 0.000 1.196 32 Q HN 0.810 nan 8.270 nan 0.000 0.402 33 F N 3.052 122.821 119.950 -0.301 0.000 2.711 33 F HA 0.290 5.437 4.527 1.034 0.000 0.296 33 F C -0.231 175.426 175.800 -0.238 0.000 1.096 33 F CA -0.203 57.575 58.000 -0.370 0.000 1.280 33 F CB 0.066 38.760 39.000 -0.511 0.000 1.060 33 F HN 0.206 nan 8.300 nan 0.000 0.608 34 V N 0.354 119.847 119.914 -0.702 0.000 3.160 34 V HA 0.882 5.620 4.120 1.029 0.000 0.310 34 V C -0.991 174.949 176.094 -0.256 0.000 1.181 34 V CA -1.202 60.882 62.300 -0.360 0.000 1.047 34 V CB 1.967 33.603 31.823 -0.311 0.000 1.068 34 V HN 0.618 nan 8.190 nan 0.000 0.441 35 R N 1.141 121.587 120.500 -0.090 0.000 2.594 35 R HA 0.746 5.703 4.340 1.029 0.000 0.265 35 R C -2.384 173.961 176.300 0.076 0.000 1.070 35 R CA -0.533 55.532 56.100 -0.058 0.000 0.909 35 R CB 1.739 31.973 30.300 -0.111 0.000 1.243 35 R HN 0.902 nan 8.270 nan 0.000 0.455 36 F N 1.900 121.817 119.950 -0.054 0.000 2.520 36 F HA 0.525 5.714 4.527 1.103 0.000 0.322 36 F C -1.342 174.447 175.800 -0.019 0.000 1.103 36 F CA -0.734 57.269 58.000 0.005 0.000 0.926 36 F CB 2.268 41.335 39.000 0.113 0.000 1.154 36 F HN 0.768 nan 8.300 nan 0.000 0.453 37 D N 2.457 122.371 120.400 -0.810 0.000 2.542 37 D HA 0.181 5.438 4.640 1.029 0.000 0.252 37 D C 0.540 176.424 176.300 -0.693 0.000 1.222 37 D CA -0.071 53.610 54.000 -0.531 0.000 0.895 37 D CB 1.742 42.360 40.800 -0.303 0.000 1.207 37 D HN 0.476 nan 8.370 nan 0.000 0.558 38 S N 2.414 117.956 115.700 -0.263 0.000 2.462 38 S HA -0.185 4.902 4.470 1.029 0.000 0.243 38 S C 0.952 175.523 174.600 -0.049 0.000 1.003 38 S CA 1.008 59.215 58.200 0.012 0.000 0.970 38 S CB 0.050 63.439 63.200 0.314 0.000 0.762 38 S HN 0.428 nan 8.310 nan 0.000 0.510 39 D N 1.794 122.133 120.400 -0.101 0.000 2.323 39 D HA 0.411 5.668 4.640 1.029 0.000 0.218 39 D C 1.201 177.437 176.300 -0.107 0.000 0.973 39 D CA 0.770 54.729 54.000 -0.070 0.000 0.890 39 D CB -0.593 40.178 40.800 -0.047 0.000 1.011 39 D HN 0.564 nan 8.370 nan 0.000 0.499 40 A N 0.766 123.482 122.820 -0.174 0.000 2.609 40 A HA 0.260 5.197 4.320 1.029 0.000 0.235 40 A C 1.558 179.062 177.584 -0.134 0.000 1.092 40 A CA 0.800 52.735 52.037 -0.169 0.000 0.780 40 A CB 0.163 19.021 19.000 -0.237 0.000 1.031 40 A HN 0.196 nan 8.150 nan 0.000 0.515 41 A N 0.911 123.670 122.820 -0.102 0.000 1.840 41 A HA 0.028 4.965 4.320 1.029 0.000 0.214 41 A C 2.508 180.054 177.584 -0.063 0.000 1.198 41 A CA 2.180 54.175 52.037 -0.070 0.000 0.608 41 A CB -1.503 17.462 19.000 -0.058 0.000 0.839 41 A HN 1.889 nan 8.150 nan 0.000 0.443 42 S N -1.375 114.280 115.700 -0.076 0.000 2.389 42 S HA -0.332 4.755 4.470 1.029 0.000 0.231 42 S C 1.015 175.608 174.600 -0.011 0.000 1.052 42 S CA 1.688 59.855 58.200 -0.055 0.000 1.053 42 S CB -0.549 62.602 63.200 -0.081 0.000 0.886 42 S HN 0.612 nan 8.310 nan 0.000 0.456 43 Q N -0.279 119.510 119.800 -0.019 0.000 2.481 43 Q HA -0.144 4.813 4.340 1.029 0.000 0.258 43 Q C -0.626 175.547 176.000 0.288 0.000 0.961 43 Q CA 1.154 57.029 55.803 0.120 0.000 1.121 43 Q CB -1.189 27.621 28.738 0.119 0.000 1.503 43 Q HN 0.731 nan 8.270 nan 0.000 0.544 44 R N -0.282 120.336 120.500 0.197 0.000 2.832 44 R HA 0.578 5.536 4.340 1.029 0.000 0.271 44 R C 0.406 176.897 176.300 0.320 0.000 0.996 44 R CA -1.325 54.908 56.100 0.222 0.000 0.977 44 R CB 0.474 30.813 30.300 0.065 0.000 1.168 44 R HN 0.128 nan 8.270 nan 0.000 0.482 45 M N 1.797 121.592 119.600 0.324 0.000 2.269 45 M HA 0.036 5.133 4.480 1.029 0.000 0.350 45 M C -0.609 175.783 176.300 0.153 0.000 1.429 45 M CA 1.155 56.655 55.300 0.333 0.000 1.063 45 M CB 0.221 33.022 32.600 0.336 0.000 1.841 45 M HN 0.420 nan 8.290 nan 0.000 0.455 46 E N 5.949 126.161 120.200 0.020 0.000 2.263 46 E HA 0.599 5.567 4.350 1.029 0.000 0.264 46 E C -2.590 173.907 176.600 -0.172 0.000 0.923 46 E CA -2.166 54.058 56.400 -0.295 0.000 0.802 46 E CB 0.986 30.556 29.700 -0.216 0.000 1.228 46 E HN 0.423 nan 8.360 nan 0.000 0.417 47 P HA 0.268 nan 4.420 nan 0.000 0.282 47 P C -0.324 176.912 177.300 -0.107 0.000 1.249 47 P CA -0.536 62.562 63.100 -0.003 0.000 0.806 47 P CB 0.860 32.557 31.700 -0.005 0.000 0.984 48 R N 0.619 121.041 120.500 -0.130 0.000 2.538 48 R HA 0.491 5.449 4.340 1.029 0.000 0.372 48 R C -0.301 175.884 176.300 -0.191 0.000 0.950 48 R CA -0.198 55.807 56.100 -0.157 0.000 1.168 48 R CB 0.730 30.930 30.300 -0.168 0.000 1.542 48 R HN 0.497 nan 8.270 nan 0.000 0.536 49 A N 1.294 123.936 122.820 -0.296 0.000 2.374 49 A HA 0.612 5.549 4.320 1.029 0.000 0.305 49 A C -2.202 175.112 177.584 -0.449 0.000 1.053 49 A CA -1.384 50.374 52.037 -0.466 0.000 0.726 49 A CB 1.882 20.304 19.000 -0.963 0.000 1.229 49 A HN -0.199 nan 8.150 nan 0.000 0.431 50 P HA -0.132 nan 4.420 nan 0.000 0.219 50 P C 1.059 178.351 177.300 -0.014 0.000 1.146 50 P CA 1.276 64.329 63.100 -0.079 0.000 0.808 50 P CB 0.031 31.742 31.700 0.018 0.000 0.779 51 W N -1.807 119.531 121.300 0.063 0.000 3.377 51 W HA 0.338 5.615 4.660 1.028 0.000 0.277 51 W C 0.554 177.123 176.519 0.083 0.000 1.311 51 W CA -0.251 57.130 57.345 0.060 0.000 1.703 51 W CB -0.699 28.783 29.460 0.037 0.000 1.095 51 W HN -0.048 nan 8.180 nan 0.000 0.715 52 I N 0.520 121.017 120.570 -0.122 0.000 4.327 52 I HA 0.096 4.884 4.170 1.029 0.000 0.331 52 I C 1.915 178.140 176.117 0.181 0.000 1.348 52 I CA 0.368 61.645 61.300 -0.038 0.000 1.152 52 I CB 0.201 38.013 38.000 -0.314 0.000 1.151 52 I HN -0.230 nan 8.210 nan 0.000 0.410 53 E N 0.435 120.744 120.200 0.182 0.000 2.106 53 E HA -0.153 4.814 4.350 1.029 0.000 0.192 53 E C 0.466 177.287 176.600 0.368 0.000 0.984 53 E CA 0.862 57.429 56.400 0.278 0.000 0.806 53 E CB -0.034 29.726 29.700 0.101 0.000 0.750 53 E HN 0.523 nan 8.360 nan 0.000 0.458 54 Q N 0.619 120.564 119.800 0.242 0.000 2.901 54 Q HA 0.128 5.086 4.340 1.029 0.000 0.265 54 Q C -0.139 175.963 176.000 0.171 0.000 1.263 54 Q CA -0.048 55.884 55.803 0.215 0.000 1.088 54 Q CB 1.045 29.869 28.738 0.143 0.000 1.339 54 Q HN 0.008 nan 8.270 nan 0.000 0.546 55 E N 0.896 121.195 120.200 0.166 0.000 2.526 55 E HA 0.239 5.206 4.350 1.029 0.000 0.208 55 E C 0.147 176.784 176.600 0.062 0.000 0.997 55 E CA 0.334 56.714 56.400 -0.033 0.000 0.961 55 E CB 0.703 30.097 29.700 -0.510 0.000 1.030 55 E HN 0.609 nan 8.360 nan 0.000 0.483 56 G N 0.452 109.371 108.800 0.199 0.000 2.619 56 G HA2 -0.150 4.427 3.960 1.029 0.000 0.686 56 G HA3 -0.150 4.427 3.960 1.029 0.000 0.686 56 G C -2.351 172.752 174.900 0.338 0.000 1.256 56 G CA -0.466 44.770 45.100 0.227 0.000 0.826 56 G HN -0.013 nan 8.290 nan 0.000 0.619 57 P HA 0.111 nan 4.420 nan 0.000 0.231 57 P C 1.279 178.720 177.300 0.235 0.000 1.168 57 P CA 1.191 64.468 63.100 0.295 0.000 0.779 57 P CB 0.382 32.195 31.700 0.188 0.000 0.844 58 E N -0.801 119.509 120.200 0.182 0.000 2.158 58 E HA -0.176 4.792 4.350 1.029 0.000 0.191 58 E C 1.805 178.469 176.600 0.105 0.000 0.982 58 E CA 0.909 57.387 56.400 0.129 0.000 0.823 58 E CB -0.995 28.775 29.700 0.116 0.000 0.766 58 E HN 0.231 nan 8.360 nan 0.000 0.468 59 Y N -1.218 119.066 120.300 -0.026 0.000 2.220 59 Y HA -0.091 5.087 4.550 1.047 0.000 0.291 59 Y C 1.577 177.345 175.900 -0.220 0.000 1.129 59 Y CA 1.724 59.709 58.100 -0.192 0.000 1.161 59 Y CB -0.339 37.932 38.460 -0.315 0.000 0.997 59 Y HN 0.076 nan 8.280 nan 0.000 0.522 60 W N 0.759 122.166 121.300 0.178 0.000 2.467 60 W HA -0.118 5.153 4.660 1.018 0.000 0.275 60 W C 1.844 178.349 176.519 -0.024 0.000 1.239 60 W CA 0.671 58.063 57.345 0.080 0.000 1.266 60 W CB 0.071 29.617 29.460 0.142 0.000 1.112 60 W HN 0.088 nan 8.180 nan 0.000 0.576 61 D N -0.788 119.723 120.400 0.186 0.000 2.149 61 D HA -0.064 5.194 4.640 1.029 0.000 0.206 61 D C 2.412 178.706 176.300 -0.009 0.000 0.967 61 D CA 1.612 55.666 54.000 0.090 0.000 0.848 61 D CB -1.085 39.765 40.800 0.083 0.000 0.998 61 D HN 0.167 nan 8.370 nan 0.000 0.474 62 G N 1.302 110.060 108.800 -0.071 0.000 2.440 62 G HA2 -0.245 4.333 3.960 1.029 0.000 0.218 62 G HA3 -0.245 4.333 3.960 1.029 0.000 0.218 62 G C 1.525 176.297 174.900 -0.214 0.000 1.154 62 G CA 0.631 45.646 45.100 -0.141 0.000 0.767 62 G HN 0.144 nan 8.290 nan 0.000 0.552 63 E N 0.364 120.382 120.200 -0.303 0.000 2.106 63 E HA -0.062 4.905 4.350 1.029 0.000 0.192 63 E C 2.764 179.265 176.600 -0.166 0.000 0.984 63 E CA 1.165 57.371 56.400 -0.323 0.000 0.806 63 E CB -0.701 28.710 29.700 -0.481 0.000 0.750 63 E HN 0.332 nan 8.360 nan 0.000 0.458 64 T N 1.163 115.685 114.554 -0.052 0.000 2.821 64 T HA -0.122 4.845 4.350 1.029 0.000 0.267 64 T C 1.918 176.544 174.700 -0.124 0.000 1.046 64 T CA 1.137 63.219 62.100 -0.031 0.000 1.139 64 T CB 0.003 68.910 68.868 0.065 0.000 0.871 64 T HN 0.130 nan 8.240 nan 0.000 0.454 65 R N 1.108 121.542 120.500 -0.109 0.000 2.066 65 R HA -0.057 4.900 4.340 1.029 0.000 0.232 65 R C 2.326 178.528 176.300 -0.164 0.000 1.131 65 R CA 1.440 57.470 56.100 -0.116 0.000 0.955 65 R CB -0.069 30.180 30.300 -0.086 0.000 0.851 65 R HN 0.283 nan 8.270 nan 0.000 0.432 66 K N -0.233 120.052 120.400 -0.192 0.000 2.026 66 K HA -0.102 4.835 4.320 1.029 0.000 0.208 66 K C 1.901 178.315 176.600 -0.310 0.000 1.048 66 K CA 1.376 57.533 56.287 -0.218 0.000 0.929 66 K CB -0.209 32.138 32.500 -0.255 0.000 0.713 66 K HN 0.055 nan 8.250 nan 0.000 0.439 67 V N 1.454 121.124 119.914 -0.406 0.000 3.141 67 V HA -0.152 4.585 4.120 1.029 0.000 0.265 67 V C 1.480 177.228 176.094 -0.576 0.000 1.126 67 V CA 1.514 63.522 62.300 -0.487 0.000 1.141 67 V CB -0.260 31.315 31.823 -0.413 0.000 0.743 67 V HN 0.237 nan 8.190 nan 0.000 0.492 68 K N -0.438 119.680 120.400 -0.469 0.000 2.314 68 K HA 0.162 5.099 4.320 1.029 0.000 0.198 68 K C 2.039 178.476 176.600 -0.271 0.000 1.045 68 K CA 0.927 56.981 56.287 -0.388 0.000 0.988 68 K CB 0.011 32.369 32.500 -0.237 0.000 0.783 68 K HN 0.500 nan 8.250 nan 0.000 0.484 69 A N 0.447 123.140 122.820 -0.211 0.000 1.975 69 A HA -0.064 4.874 4.320 1.029 0.000 0.215 69 A C 1.586 179.069 177.584 -0.168 0.000 1.170 69 A CA 0.784 52.733 52.037 -0.148 0.000 0.656 69 A CB -0.459 18.485 19.000 -0.093 0.000 0.821 69 A HN 0.267 nan 8.150 nan 0.000 0.449 70 H N -1.044 117.775 119.070 -0.418 0.000 2.357 70 H HA -0.100 4.259 4.556 -0.328 0.000 0.301 70 H C 2.618 177.454 175.328 -0.821 0.000 1.082 70 H CA 1.319 57.034 56.048 -0.555 0.000 1.342 70 H CB 0.127 29.535 29.762 -0.591 0.000 1.389 70 H HN 0.570 nan 8.280 nan 0.000 0.511 71 S N 0.329 115.487 115.700 -0.904 0.000 2.353 71 S HA -0.172 4.915 4.470 1.029 0.000 0.222 71 S C 2.030 176.377 174.600 -0.421 0.000 1.035 71 S CA 1.308 58.897 58.200 -1.018 0.000 1.025 71 S CB 0.033 62.879 63.200 -0.590 0.000 0.902 71 S HN 0.401 nan 8.310 nan 0.000 0.440 72 Q N 0.046 119.688 119.800 -0.264 0.000 2.378 72 Q HA 0.048 5.005 4.340 1.029 0.000 0.205 72 Q C 2.145 178.091 176.000 -0.089 0.000 0.954 72 Q CA 1.000 56.723 55.803 -0.132 0.000 0.901 72 Q CB -0.896 27.779 28.738 -0.106 0.000 0.981 72 Q HN 0.519 nan 8.270 nan 0.000 0.483 73 T N -0.144 114.352 114.554 -0.098 0.000 2.896 73 T HA -0.039 4.928 4.350 1.029 0.000 0.263 73 T C 1.497 176.237 174.700 0.067 0.000 1.050 73 T CA 0.687 62.774 62.100 -0.023 0.000 1.140 73 T CB -0.083 68.763 68.868 -0.036 0.000 0.877 73 T HN 0.437 nan 8.240 nan 0.000 0.457 74 H N 0.450 119.458 119.070 -0.104 0.000 2.502 74 H HA 0.169 5.356 4.556 1.052 0.000 0.283 74 H C 2.482 177.824 175.328 0.023 0.000 1.015 74 H CA 0.447 56.502 56.048 0.011 0.000 1.298 74 H CB 0.338 30.155 29.762 0.093 0.000 1.411 74 H HN 0.198 nan 8.280 nan 0.000 0.556 75 R N 0.212 120.763 120.500 0.085 0.000 2.092 75 R HA -0.081 4.877 4.340 1.029 0.000 0.231 75 R C 2.266 178.571 176.300 0.009 0.000 1.119 75 R CA 0.965 57.095 56.100 0.051 0.000 0.970 75 R CB -0.008 30.304 30.300 0.019 0.000 0.864 75 R HN 0.078 nan 8.270 nan 0.000 0.440 76 V N 1.220 121.124 119.914 -0.017 0.000 2.488 76 V HA -0.169 4.568 4.120 1.029 0.000 0.246 76 V C 1.390 177.425 176.094 -0.099 0.000 1.046 76 V CA 1.637 63.906 62.300 -0.052 0.000 1.053 76 V CB -0.320 31.473 31.823 -0.051 0.000 0.679 76 V HN 0.221 nan 8.190 nan 0.000 0.458 77 D N 0.252 120.591 120.400 -0.102 0.000 2.144 77 D HA -0.119 5.138 4.640 1.029 0.000 0.199 77 D C 2.139 178.305 176.300 -0.223 0.000 0.984 77 D CA 1.064 54.950 54.000 -0.190 0.000 0.834 77 D CB -0.211 40.473 40.800 -0.194 0.000 0.955 77 D HN 0.313 nan 8.370 nan 0.000 0.465 78 L N 0.478 121.640 121.223 -0.103 0.000 2.079 78 L HA -0.115 4.842 4.340 1.029 0.000 0.210 78 L C 2.456 179.263 176.870 -0.105 0.000 1.081 78 L CA 1.503 56.313 54.840 -0.049 0.000 0.752 78 L CB -0.474 41.622 42.059 0.062 0.000 0.896 78 L HN 0.112 nan 8.230 nan 0.000 0.433 79 G N -1.656 107.076 108.800 -0.113 0.000 2.396 79 G HA2 -0.179 4.399 3.960 1.029 0.000 0.214 79 G HA3 -0.179 4.399 3.960 1.029 0.000 0.214 79 G C 1.548 176.318 174.900 -0.216 0.000 1.166 79 G CA 0.966 45.992 45.100 -0.124 0.000 0.793 79 G HN 0.255 nan 8.290 nan 0.000 0.533 80 T N 1.360 115.728 114.554 -0.310 0.000 2.833 80 T HA 0.008 4.975 4.350 1.029 0.000 0.269 80 T C 2.331 176.540 174.700 -0.819 0.000 1.054 80 T CA 0.641 62.424 62.100 -0.528 0.000 1.135 80 T CB -0.113 68.418 68.868 -0.561 0.000 0.869 80 T HN 0.125 nan 8.240 nan 0.000 0.466 81 L N 0.042 120.871 121.223 -0.656 0.000 2.240 81 L HA 0.124 5.081 4.340 1.029 0.000 0.211 81 L C 2.799 179.536 176.870 -0.222 0.000 1.106 81 L CA 0.649 55.119 54.840 -0.617 0.000 0.793 81 L CB -0.355 41.117 42.059 -0.978 0.000 0.927 81 L HN 0.114 nan 8.230 nan 0.000 0.446 82 R N 0.322 120.705 120.500 -0.194 0.000 2.083 82 R HA -0.151 4.806 4.340 1.029 0.000 0.237 82 R C 2.274 178.549 176.300 -0.041 0.000 1.137 82 R CA 1.583 57.623 56.100 -0.099 0.000 0.951 82 R CB -0.527 29.703 30.300 -0.118 0.000 0.851 82 R HN 0.394 nan 8.270 nan 0.000 0.434 83 G N 0.032 108.764 108.800 -0.113 0.000 2.545 83 G HA2 -0.290 4.287 3.960 1.029 0.000 0.217 83 G HA3 -0.290 4.287 3.960 1.029 0.000 0.217 83 G C 0.958 175.874 174.900 0.028 0.000 1.218 83 G CA 0.923 45.987 45.100 -0.059 0.000 0.787 83 G HN 0.324 nan 8.290 nan 0.000 0.571 84 Y N -0.280 119.912 120.300 -0.180 0.000 2.348 84 Y HA -0.100 5.067 4.550 1.029 0.000 0.285 84 Y C 1.674 177.281 175.900 -0.488 0.000 1.173 84 Y CA 0.301 58.181 58.100 -0.366 0.000 1.263 84 Y CB -0.664 37.483 38.460 -0.522 0.000 0.974 84 Y HN 0.423 nan 8.280 nan 0.000 0.547 85 Y N -1.173 119.205 120.300 0.130 0.000 2.641 85 Y HA 0.204 5.370 4.550 1.026 0.000 0.248 85 Y C 0.298 176.241 175.900 0.072 0.000 1.170 85 Y CA -0.827 57.342 58.100 0.114 0.000 1.201 85 Y CB -0.019 38.545 38.460 0.173 0.000 1.232 85 Y HN -0.104 nan 8.280 nan 0.000 0.537 86 N N 1.786 120.568 118.700 0.136 0.000 2.714 86 N HA -0.230 5.127 4.740 1.029 0.000 0.252 86 N C -0.787 174.782 175.510 0.098 0.000 1.014 86 N CA 0.851 53.955 53.050 0.091 0.000 0.735 86 N CB -1.102 37.432 38.487 0.078 0.000 0.924 86 N HN 0.558 nan 8.380 nan 0.000 0.540 87 Q N -0.427 119.425 119.800 0.087 0.000 2.222 87 Q HA 0.480 5.437 4.340 1.029 0.000 0.252 87 Q C 0.496 176.526 176.000 0.049 0.000 0.926 87 Q CA -0.706 55.140 55.803 0.071 0.000 0.899 87 Q CB 1.213 29.946 28.738 -0.009 0.000 1.250 87 Q HN 0.424 nan 8.270 nan 0.000 0.441 88 S N 0.896 116.646 115.700 0.082 0.000 2.584 88 S HA 0.015 5.103 4.470 1.029 0.000 0.270 88 S C 0.341 174.985 174.600 0.074 0.000 1.346 88 S CA -0.321 57.922 58.200 0.071 0.000 1.018 88 S CB 0.721 63.966 63.200 0.075 0.000 0.899 88 S HN 0.599 nan 8.310 nan 0.000 0.542 89 E N 1.229 121.462 120.200 0.054 0.000 2.481 89 E HA 0.236 5.203 4.350 1.029 0.000 0.195 89 E C 1.677 178.318 176.600 0.070 0.000 1.047 89 E CA 0.816 57.246 56.400 0.050 0.000 0.867 89 E CB -0.324 29.394 29.700 0.030 0.000 0.858 89 E HN 0.744 nan 8.360 nan 0.000 0.513 90 A N 0.721 123.586 122.820 0.076 0.000 2.147 90 A HA 0.278 5.216 4.320 1.029 0.000 0.211 90 A C 1.502 179.138 177.584 0.087 0.000 1.160 90 A CA 0.441 52.518 52.037 0.068 0.000 0.781 90 A CB -0.188 18.841 19.000 0.048 0.000 0.842 90 A HN 0.212 nan 8.150 nan 0.000 0.475 91 G N 0.334 109.223 108.800 0.150 0.000 2.406 91 G HA2 0.376 4.954 3.960 1.029 0.000 0.251 91 G HA3 0.376 4.954 3.960 1.029 0.000 0.251 91 G C 0.172 175.168 174.900 0.161 0.000 1.271 91 G CA 0.481 45.673 45.100 0.152 0.000 0.859 91 G HN 0.315 nan 8.290 nan 0.000 0.540 92 S N 1.746 117.417 115.700 -0.048 0.000 2.528 92 S HA 0.404 5.492 4.470 1.029 0.000 0.277 92 S C -0.218 174.221 174.600 -0.268 0.000 1.297 92 S CA -0.402 57.770 58.200 -0.048 0.000 1.052 92 S CB 0.158 63.320 63.200 -0.064 0.000 0.917 92 S HN 0.654 nan 8.310 nan 0.000 0.492 93 H N 1.313 120.392 119.070 0.016 0.000 2.928 93 H HA 0.561 5.733 4.556 1.027 0.000 0.371 93 H C -0.519 174.821 175.328 0.020 0.000 1.186 93 H CA -0.562 55.470 56.048 -0.025 0.000 1.134 93 H CB 2.025 31.803 29.762 0.027 0.000 1.824 93 H HN 0.562 nan 8.280 nan 0.000 0.554 94 T N 1.466 116.061 114.554 0.068 0.000 2.863 94 T HA 0.556 5.524 4.350 1.029 0.000 0.285 94 T C -0.843 173.989 174.700 0.219 0.000 1.009 94 T CA -0.706 61.459 62.100 0.108 0.000 0.989 94 T CB 1.366 70.252 68.868 0.031 0.000 1.004 94 T HN 0.211 nan 8.240 nan 0.000 0.455 95 V N 3.170 123.249 119.914 0.275 0.000 2.588 95 V HA 0.500 5.237 4.120 1.029 0.000 0.304 95 V C -0.705 175.554 176.094 0.276 0.000 1.042 95 V CA -0.795 61.697 62.300 0.321 0.000 0.877 95 V CB 1.977 33.973 31.823 0.290 0.000 0.996 95 V HN 0.843 nan 8.190 nan 0.000 0.425 96 Q N 3.629 123.569 119.800 0.234 0.000 2.375 96 Q HA 0.684 5.641 4.340 1.029 0.000 0.271 96 Q C -0.847 175.191 176.000 0.062 0.000 1.074 96 Q CA -0.769 55.150 55.803 0.194 0.000 0.808 96 Q CB 3.366 32.210 28.738 0.176 0.000 1.327 96 Q HN 0.682 nan 8.270 nan 0.000 0.441 97 R N 2.528 123.099 120.500 0.119 0.000 2.686 97 R HA 0.628 5.585 4.340 1.029 0.000 0.283 97 R C -1.599 174.821 176.300 0.199 0.000 0.978 97 R CA -0.616 55.481 56.100 -0.005 0.000 0.897 97 R CB 1.683 31.958 30.300 -0.042 0.000 1.192 97 R HN 0.594 nan 8.270 nan 0.000 0.457 98 M N 5.442 125.132 119.600 0.149 0.000 2.213 98 M HA 0.317 5.414 4.480 1.029 0.000 0.286 98 M C -2.132 174.326 176.300 0.264 0.000 1.008 98 M CA -0.654 54.688 55.300 0.070 0.000 0.937 98 M CB 1.642 34.291 32.600 0.082 0.000 1.600 98 M HN 0.763 nan 8.290 nan 0.000 0.450 99 Y N 2.157 122.631 120.300 0.290 0.000 2.615 99 Y HA 0.963 6.101 4.550 0.980 0.000 0.341 99 Y C -0.447 175.662 175.900 0.347 0.000 1.089 99 Y CA -0.530 57.823 58.100 0.421 0.000 1.049 99 Y CB 1.281 40.066 38.460 0.543 0.000 1.296 99 Y HN 0.857 nan 8.280 nan 0.000 0.470 100 G N -0.592 108.451 108.800 0.405 0.000 2.335 100 G HA2 0.498 5.075 3.960 1.029 0.000 0.291 100 G HA3 0.498 5.075 3.960 1.029 0.000 0.291 100 G C -1.690 172.965 174.900 -0.408 0.000 1.261 100 G CA -0.391 44.802 45.100 0.155 0.000 0.871 100 G HN 1.661 nan 8.290 nan 0.000 0.491 101 c N -0.927 117.537 118.600 -0.226 0.000 3.170 101 c HA 0.868 6.055 4.570 1.029 0.000 0.319 101 c C -1.412 172.703 174.090 0.041 0.000 1.260 101 c CA -1.184 55.059 56.329 -0.143 0.000 1.374 101 c CB 1.463 44.019 42.510 0.076 0.000 1.739 101 c HN 0.760 nan 8.230 nan 0.000 0.479 102 D N 0.459 120.899 120.400 0.066 0.000 2.340 102 D HA 0.779 6.036 4.640 1.029 0.000 0.243 102 D C -0.037 176.271 176.300 0.013 0.000 0.988 102 D CA -0.167 53.879 54.000 0.076 0.000 0.959 102 D CB 2.058 42.911 40.800 0.088 0.000 1.226 102 D HN 1.016 nan 8.370 nan 0.000 0.509 103 V N -2.636 117.293 119.914 0.024 0.000 3.141 103 V HA 0.973 5.710 4.120 1.029 0.000 0.312 103 V C 0.432 176.559 176.094 0.055 0.000 1.157 103 V CA -0.786 61.533 62.300 0.032 0.000 1.041 103 V CB 1.386 33.231 31.823 0.037 0.000 1.071 103 V HN 0.548 nan 8.190 nan 0.000 0.441 104 G N 0.154 109.010 108.800 0.093 0.000 2.695 104 G HA2 0.436 5.013 3.960 1.029 0.000 0.213 104 G HA3 0.436 5.013 3.960 1.029 0.000 0.213 104 G C 0.607 175.640 174.900 0.222 0.000 1.406 104 G CA 0.220 45.380 45.100 0.100 0.000 1.049 104 G HN 0.933 nan 8.290 nan 0.000 0.573 105 S N 0.393 116.199 115.700 0.177 0.000 2.562 105 S HA -0.013 5.075 4.470 1.029 0.000 0.221 105 S C 1.496 176.213 174.600 0.195 0.000 0.975 105 S CA 1.057 59.386 58.200 0.215 0.000 0.918 105 S CB -0.029 63.229 63.200 0.096 0.000 0.772 105 S HN 0.707 nan 8.310 nan 0.000 0.531 106 D N -0.942 119.571 120.400 0.188 0.000 2.349 106 D HA -0.065 5.192 4.640 1.029 0.000 0.215 106 D C -0.041 176.429 176.300 0.284 0.000 1.016 106 D CA -0.145 53.937 54.000 0.137 0.000 0.870 106 D CB -0.417 40.439 40.800 0.094 0.000 0.917 106 D HN 0.291 nan 8.370 nan 0.000 0.524 107 W N 0.825 122.153 121.300 0.047 0.000 3.834 107 W HA -0.232 5.048 4.660 1.034 0.000 0.320 107 W C -0.261 176.285 176.519 0.045 0.000 1.201 107 W CA -0.362 57.011 57.345 0.047 0.000 0.701 107 W CB -2.376 27.092 29.460 0.013 0.000 2.264 107 W HN 0.072 nan 8.180 nan 0.000 1.413 108 R N 0.024 120.666 120.500 0.236 0.000 2.604 108 R HA 0.423 5.380 4.340 1.029 0.000 0.287 108 R C 0.298 176.704 176.300 0.176 0.000 0.970 108 R CA -1.366 54.842 56.100 0.180 0.000 0.946 108 R CB 0.711 31.098 30.300 0.144 0.000 1.127 108 R HN -0.204 nan 8.270 nan 0.000 0.473 109 F N 2.527 122.499 119.950 0.035 0.000 2.517 109 F HA -0.216 4.927 4.527 1.028 0.000 0.398 109 F C 0.557 176.379 175.800 0.037 0.000 1.005 109 F CA 0.670 58.684 58.000 0.022 0.000 1.221 109 F CB 0.437 39.441 39.000 0.006 0.000 0.936 109 F HN 0.467 nan 8.300 nan 0.000 0.557 110 L N 5.714 126.542 121.223 -0.658 0.000 2.586 110 L HA 0.388 5.346 4.340 1.029 0.000 0.204 110 L C 0.040 176.412 176.870 -0.830 0.000 1.053 110 L CA 0.964 55.483 54.840 -0.536 0.000 0.856 110 L CB -0.148 41.780 42.059 -0.218 0.000 1.192 110 L HN 0.770 nan 8.230 nan 0.000 0.484 111 R N -1.447 118.473 120.500 -0.966 0.000 2.709 111 R HA 0.622 5.580 4.340 1.029 0.000 0.270 111 R C -1.097 175.133 176.300 -0.117 0.000 1.038 111 R CA -0.453 55.312 56.100 -0.558 0.000 0.872 111 R CB 0.408 30.647 30.300 -0.101 0.000 1.259 111 R HN 0.052 nan 8.270 nan 0.000 0.473 112 G N 0.807 109.748 108.800 0.235 0.000 2.569 112 G HA2 0.773 5.350 3.960 1.029 0.000 0.300 112 G HA3 0.773 5.350 3.960 1.029 0.000 0.300 112 G C -1.712 173.292 174.900 0.172 0.000 1.269 112 G CA -0.914 44.275 45.100 0.148 0.000 0.959 112 G HN 0.625 nan 8.290 nan 0.000 0.478 113 Y N -1.814 118.662 120.300 0.294 0.000 2.656 113 Y HA 0.748 5.914 4.550 1.028 0.000 0.334 113 Y C -0.786 175.371 175.900 0.429 0.000 1.179 113 Y CA -1.442 56.832 58.100 0.289 0.000 1.050 113 Y CB 1.895 40.488 38.460 0.221 0.000 1.308 113 Y HN 0.719 nan 8.280 nan 0.000 0.456 114 H N 1.544 120.905 119.070 0.486 0.000 3.022 114 H HA 0.219 5.384 4.556 1.014 0.000 0.307 114 H C -1.810 173.831 175.328 0.523 0.000 1.490 114 H CA -0.222 56.124 56.048 0.497 0.000 1.584 114 H CB 1.076 31.078 29.762 0.401 0.000 2.045 114 H HN 0.922 nan 8.280 nan 0.000 0.672 115 Q N 1.886 121.849 119.800 0.271 0.000 2.193 115 Q HA 0.436 5.393 4.340 1.029 0.000 0.246 115 Q C -1.681 174.460 176.000 0.234 0.000 0.959 115 Q CA -0.454 55.511 55.803 0.271 0.000 0.904 115 Q CB 1.419 30.300 28.738 0.239 0.000 1.238 115 Q HN 0.526 nan 8.270 nan 0.000 0.469 116 Y N -0.176 120.261 120.300 0.228 0.000 2.442 116 Y HA 0.669 5.830 4.550 1.019 0.000 0.330 116 Y C -1.327 174.749 175.900 0.293 0.000 1.100 116 Y CA -0.464 57.795 58.100 0.265 0.000 1.034 116 Y CB 1.783 40.446 38.460 0.338 0.000 1.285 116 Y HN 0.723 nan 8.280 nan 0.000 0.440 117 A N 3.355 126.471 122.820 0.494 0.000 2.479 117 A HA 0.830 5.767 4.320 1.029 0.000 0.296 117 A C -2.533 175.315 177.584 0.440 0.000 1.121 117 A CA -0.677 51.609 52.037 0.415 0.000 0.743 117 A CB 1.759 20.915 19.000 0.260 0.000 1.323 117 A HN 0.653 nan 8.150 nan 0.000 0.415 118 Y N 0.353 120.761 120.300 0.179 0.000 2.401 118 Y HA 0.434 5.600 4.550 1.028 0.000 0.330 118 Y C -0.570 175.355 175.900 0.042 0.000 1.071 118 Y CA -0.993 57.148 58.100 0.069 0.000 1.049 118 Y CB 1.442 39.868 38.460 -0.057 0.000 1.239 118 Y HN 0.877 nan 8.280 nan 0.000 0.437 119 D N 4.290 124.462 120.400 -0.379 0.000 2.811 119 D HA -0.182 5.076 4.640 1.029 0.000 0.231 119 D C 1.193 177.409 176.300 -0.139 0.000 1.157 119 D CA 2.241 56.029 54.000 -0.354 0.000 0.716 119 D CB -1.177 39.286 40.800 -0.561 0.000 1.077 119 D HN 1.426 nan 8.370 nan 0.000 0.428 120 G N -0.598 108.181 108.800 -0.034 0.000 2.176 120 G HA2 -0.335 4.243 3.960 1.029 0.000 0.253 120 G HA3 -0.335 4.243 3.960 1.029 0.000 0.253 120 G C 0.171 175.093 174.900 0.037 0.000 0.979 120 G CA 0.751 45.855 45.100 0.006 0.000 0.641 120 G HN 0.717 nan 8.290 nan 0.000 0.530 121 K N 0.418 120.854 120.400 0.059 0.000 2.375 121 K HA 0.575 5.513 4.320 1.029 0.000 0.249 121 K C -1.051 175.651 176.600 0.170 0.000 0.942 121 K CA -1.105 55.237 56.287 0.091 0.000 0.806 121 K CB 2.047 34.584 32.500 0.061 0.000 1.227 121 K HN -0.022 nan 8.250 nan 0.000 0.430 122 D N 1.780 122.279 120.400 0.164 0.000 2.586 122 D HA -0.121 5.136 4.640 1.029 0.000 0.234 122 D C -0.191 176.272 176.300 0.272 0.000 1.132 122 D CA 0.924 55.050 54.000 0.210 0.000 0.860 122 D CB 0.372 41.263 40.800 0.152 0.000 1.159 122 D HN 0.517 nan 8.370 nan 0.000 0.490 123 Y N 3.646 124.065 120.300 0.198 0.000 2.435 123 Y HA 0.323 5.490 4.550 1.029 0.000 0.251 123 Y C 0.519 176.476 175.900 0.094 0.000 1.077 123 Y CA 0.346 58.543 58.100 0.162 0.000 1.243 123 Y CB 0.441 39.012 38.460 0.184 0.000 1.107 123 Y HN 0.411 nan 8.280 nan 0.000 0.496 124 I N 0.497 121.140 120.570 0.122 0.000 2.865 124 I HA 0.674 5.461 4.170 1.029 0.000 0.302 124 I C -1.759 174.578 176.117 0.367 0.000 1.140 124 I CA -1.136 60.189 61.300 0.042 0.000 1.021 124 I CB 2.072 39.900 38.000 -0.286 0.000 1.233 124 I HN 0.263 nan 8.210 nan 0.000 0.427 125 A N 5.862 128.947 122.820 0.441 0.000 2.455 125 A HA 0.586 5.524 4.320 1.029 0.000 0.300 125 A C -1.632 176.310 177.584 0.596 0.000 1.040 125 A CA -0.535 51.809 52.037 0.511 0.000 0.697 125 A CB 1.581 20.770 19.000 0.316 0.000 1.265 125 A HN 0.641 nan 8.150 nan 0.000 0.407 126 L N 1.829 123.371 121.223 0.531 0.000 2.418 126 L HA 0.305 5.262 4.340 1.029 0.000 0.274 126 L C 0.651 177.548 176.870 0.044 0.000 1.135 126 L CA 0.350 55.203 54.840 0.022 0.000 0.870 126 L CB 0.085 42.134 42.059 -0.017 0.000 1.154 126 L HN 0.722 nan 8.230 nan 0.000 0.462 127 K N 3.402 123.765 120.400 -0.062 0.000 2.276 127 K HA -0.028 4.909 4.320 1.029 0.000 0.259 127 K C 1.033 177.645 176.600 0.019 0.000 1.001 127 K CA 0.165 56.456 56.287 0.007 0.000 0.927 127 K CB 0.589 33.081 32.500 -0.014 0.000 0.969 127 K HN 0.823 nan 8.250 nan 0.000 0.490 128 E N 1.373 121.606 120.200 0.056 0.000 2.331 128 E HA -0.225 4.742 4.350 1.029 0.000 0.199 128 E C 0.558 177.199 176.600 0.067 0.000 1.008 128 E CA 1.589 58.036 56.400 0.079 0.000 0.843 128 E CB 0.104 29.845 29.700 0.070 0.000 0.761 128 E HN 0.633 nan 8.360 nan 0.000 0.507 129 D N 0.230 120.648 120.400 0.031 0.000 2.355 129 D HA -0.144 5.113 4.640 1.029 0.000 0.218 129 D C 1.165 177.468 176.300 0.005 0.000 1.004 129 D CA 0.195 54.211 54.000 0.026 0.000 0.880 129 D CB -0.405 40.401 40.800 0.009 0.000 0.911 129 D HN 0.361 nan 8.370 nan 0.000 0.528 130 L N -0.949 120.257 121.223 -0.029 0.000 4.001 130 L HA -0.285 4.672 4.340 1.029 0.000 0.413 130 L C 0.958 177.739 176.870 -0.149 0.000 1.185 130 L CA 0.566 55.356 54.840 -0.083 0.000 0.963 130 L CB -1.609 40.450 42.059 -0.000 0.000 1.976 130 L HN 0.224 nan 8.230 nan 0.000 0.939 131 R N -1.355 119.041 120.500 -0.172 0.000 2.568 131 R HA 0.229 5.186 4.340 1.029 0.000 0.254 131 R C 0.740 176.920 176.300 -0.201 0.000 0.925 131 R CA 0.763 56.778 56.100 -0.141 0.000 1.025 131 R CB 1.132 31.403 30.300 -0.047 0.000 1.428 131 R HN 0.431 nan 8.270 nan 0.000 0.573 132 S N -0.613 114.914 115.700 -0.288 0.000 2.667 132 S HA 0.621 5.708 4.470 1.029 0.000 0.292 132 S C -1.286 173.066 174.600 -0.413 0.000 1.126 132 S CA -0.847 57.214 58.200 -0.232 0.000 0.881 132 S CB 1.574 64.746 63.200 -0.047 0.000 1.132 132 S HN 0.202 nan 8.310 nan 0.000 0.492 133 W N -0.196 121.163 121.300 0.098 0.000 2.762 133 W HA 0.649 5.922 4.660 1.021 0.000 0.355 133 W C -0.552 175.992 176.519 0.042 0.000 1.124 133 W CA -0.692 56.716 57.345 0.104 0.000 1.141 133 W CB 2.034 31.556 29.460 0.104 0.000 1.432 133 W HN 0.604 nan 8.180 nan 0.000 0.586 134 T N 1.886 116.631 114.554 0.317 0.000 3.135 134 T HA 0.513 5.481 4.350 1.029 0.000 0.357 134 T C -0.372 174.368 174.700 0.067 0.000 1.112 134 T CA -0.543 61.645 62.100 0.147 0.000 1.290 134 T CB 0.158 69.106 68.868 0.134 0.000 1.018 134 T HN 0.533 nan 8.240 nan 0.000 0.527 135 A N 1.540 124.335 122.820 -0.043 0.000 2.388 135 A HA 0.736 5.673 4.320 1.029 0.000 0.257 135 A C 1.459 178.969 177.584 -0.123 0.000 1.095 135 A CA -0.179 51.748 52.037 -0.183 0.000 0.791 135 A CB 0.275 19.085 19.000 -0.316 0.000 1.029 135 A HN 0.886 nan 8.150 nan 0.000 0.489 136 A N 1.589 124.328 122.820 -0.135 0.000 2.123 136 A HA 0.369 5.306 4.320 1.029 0.000 0.214 136 A C 0.630 178.193 177.584 -0.036 0.000 1.152 136 A CA 1.456 53.467 52.037 -0.042 0.000 0.728 136 A CB -0.351 18.660 19.000 0.018 0.000 0.814 136 A HN 1.012 nan 8.150 nan 0.000 0.464 137 D N -4.524 115.824 120.400 -0.088 0.000 3.182 137 D HA 0.150 5.407 4.640 1.029 0.000 0.352 137 D C 0.428 176.662 176.300 -0.110 0.000 1.421 137 D CA -0.321 53.652 54.000 -0.045 0.000 0.912 137 D CB -0.330 40.505 40.800 0.058 0.000 1.461 137 D HN -0.161 nan 8.370 nan 0.000 0.548 138 M N 0.592 120.148 119.600 -0.074 0.000 2.077 138 M HA 0.214 5.311 4.480 1.029 0.000 0.261 138 M C 1.934 178.093 176.300 -0.235 0.000 1.070 138 M CA 2.786 58.009 55.300 -0.128 0.000 1.125 138 M CB -0.796 31.755 32.600 -0.082 0.000 1.339 138 M HN 0.595 nan 8.290 nan 0.000 0.409 139 A N -0.679 121.985 122.820 -0.262 0.000 2.070 139 A HA 0.128 5.065 4.320 1.029 0.000 0.220 139 A C 2.100 179.400 177.584 -0.475 0.000 1.159 139 A CA 1.620 53.375 52.037 -0.469 0.000 0.656 139 A CB -1.114 17.415 19.000 -0.784 0.000 0.800 139 A HN 0.598 nan 8.150 nan 0.000 0.453 140 A N -1.366 121.189 122.820 -0.442 0.000 2.218 140 A HA 0.090 5.028 4.320 1.029 0.000 0.209 140 A C 1.898 179.093 177.584 -0.647 0.000 1.168 140 A CA 0.526 52.105 52.037 -0.764 0.000 0.804 140 A CB -0.139 18.224 19.000 -1.063 0.000 0.834 140 A HN 0.473 nan 8.150 nan 0.000 0.482 141 Q N -0.432 119.055 119.800 -0.522 0.000 2.137 141 Q HA -0.079 4.878 4.340 1.029 0.000 0.198 141 Q C 1.867 177.424 176.000 -0.739 0.000 0.960 141 Q CA 1.772 57.217 55.803 -0.596 0.000 0.847 141 Q CB -0.801 27.692 28.738 -0.409 0.000 0.915 141 Q HN 0.590 nan 8.270 nan 0.000 0.448 142 T N 1.240 115.489 114.554 -0.508 0.000 2.652 142 T HA -0.135 4.832 4.350 1.029 0.000 0.267 142 T C 1.964 176.409 174.700 -0.424 0.000 1.039 142 T CA 2.012 63.886 62.100 -0.376 0.000 1.153 142 T CB -0.402 68.137 68.868 -0.548 0.000 0.863 142 T HN 0.306 nan 8.240 nan 0.000 0.428 143 T N 1.424 115.648 114.554 -0.550 0.000 2.788 143 T HA -0.086 4.881 4.350 1.029 0.000 0.268 143 T C 1.963 176.082 174.700 -0.969 0.000 1.044 143 T CA 1.265 62.958 62.100 -0.677 0.000 1.139 143 T CB -0.180 68.313 68.868 -0.624 0.000 0.867 143 T HN 0.405 nan 8.240 nan 0.000 0.454 144 K N 0.165 120.064 120.400 -0.835 0.000 2.026 144 K HA -0.170 4.767 4.320 1.029 0.000 0.208 144 K C 2.047 178.384 176.600 -0.439 0.000 1.048 144 K CA 1.634 57.494 56.287 -0.712 0.000 0.929 144 K CB -0.188 31.984 32.500 -0.548 0.000 0.713 144 K HN 0.561 nan 8.250 nan 0.000 0.439 145 H N -0.130 118.772 119.070 -0.281 0.000 2.387 145 H HA -0.059 5.114 4.556 1.029 0.000 0.299 145 H C 2.009 177.251 175.328 -0.144 0.000 1.090 145 H CA 1.523 57.469 56.048 -0.168 0.000 1.332 145 H CB 0.208 29.876 29.762 -0.156 0.000 1.386 145 H HN 0.183 nan 8.280 nan 0.000 0.516 146 K N 0.105 120.455 120.400 -0.083 0.000 2.002 146 K HA -0.177 4.760 4.320 1.029 0.000 0.209 146 K C 1.667 178.321 176.600 0.090 0.000 1.048 146 K CA 1.430 57.700 56.287 -0.028 0.000 0.930 146 K CB -0.085 32.370 32.500 -0.075 0.000 0.714 146 K HN 0.324 nan 8.250 nan 0.000 0.438 147 W N 1.941 123.102 121.300 -0.232 0.000 2.465 147 W HA -0.062 5.226 4.660 1.046 0.000 0.268 147 W C 1.575 178.034 176.519 -0.100 0.000 1.242 147 W CA 0.568 57.762 57.345 -0.250 0.000 1.248 147 W CB -0.589 28.489 29.460 -0.637 0.000 1.118 147 W HN 0.258 nan 8.180 nan 0.000 0.587 148 E N -0.218 120.056 120.200 0.123 0.000 2.152 148 E HA -0.074 4.893 4.350 1.029 0.000 0.192 148 E C 2.278 178.792 176.600 -0.144 0.000 0.983 148 E CA 1.263 57.712 56.400 0.082 0.000 0.818 148 E CB -0.270 29.496 29.700 0.110 0.000 0.758 148 E HN 0.130 nan 8.360 nan 0.000 0.467 149 A N 1.041 123.811 122.820 -0.083 0.000 2.021 149 A HA 0.181 5.119 4.320 1.029 0.000 0.216 149 A C 2.211 179.757 177.584 -0.064 0.000 1.163 149 A CA 0.987 52.956 52.037 -0.114 0.000 0.676 149 A CB -0.048 18.941 19.000 -0.019 0.000 0.818 149 A HN 0.235 nan 8.150 nan 0.000 0.453 150 A N -1.923 120.904 122.820 0.012 0.000 2.123 150 A HA 0.169 5.106 4.320 1.029 0.000 0.214 150 A C 0.705 178.400 177.584 0.186 0.000 1.152 150 A CA 0.601 52.698 52.037 0.100 0.000 0.728 150 A CB -0.461 18.589 19.000 0.082 0.000 0.814 150 A HN 0.617 nan 8.150 nan 0.000 0.464 151 H N -1.724 117.414 119.070 0.113 0.000 2.889 151 H HA -0.121 5.050 4.556 1.026 0.000 0.324 151 H C 0.788 176.177 175.328 0.102 0.000 1.274 151 H CA 0.527 56.645 56.048 0.117 0.000 1.176 151 H CB -1.900 27.901 29.762 0.066 0.000 1.479 151 H HN 0.294 nan 8.280 nan 0.000 0.438 152 V N -0.549 119.493 119.914 0.213 0.000 2.871 152 V HA -0.122 4.615 4.120 1.029 0.000 0.256 152 V C 2.522 178.744 176.094 0.214 0.000 1.082 152 V CA 1.654 64.017 62.300 0.105 0.000 1.105 152 V CB -0.234 31.490 31.823 -0.166 0.000 0.713 152 V HN 0.677 nan 8.190 nan 0.000 0.473 153 A N 0.401 123.433 122.820 0.353 0.000 1.877 153 A HA -0.241 4.696 4.320 1.029 0.000 0.216 153 A C 2.131 179.727 177.584 0.021 0.000 1.186 153 A CA 1.974 54.059 52.037 0.080 0.000 0.620 153 A CB -0.470 18.502 19.000 -0.048 0.000 0.822 153 A HN 0.516 nan 8.150 nan 0.000 0.443 154 E N -0.039 120.207 120.200 0.076 0.000 2.118 154 E HA -0.227 4.740 4.350 1.029 0.000 0.195 154 E C 2.259 178.859 176.600 -0.000 0.000 0.992 154 E CA 1.834 58.257 56.400 0.039 0.000 0.804 154 E CB -0.216 29.527 29.700 0.071 0.000 0.741 154 E HN 0.789 nan 8.360 nan 0.000 0.458 155 Q N -0.301 119.496 119.800 -0.005 0.000 2.096 155 Q HA -0.026 4.932 4.340 1.029 0.000 0.197 155 Q C 2.277 178.234 176.000 -0.072 0.000 0.964 155 Q CA 0.766 56.541 55.803 -0.047 0.000 0.838 155 Q CB -0.019 28.673 28.738 -0.076 0.000 0.906 155 Q HN 0.280 nan 8.270 nan 0.000 0.444 156 L N 0.352 121.512 121.223 -0.105 0.000 1.976 156 L HA -0.188 4.770 4.340 1.029 0.000 0.209 156 L C 2.673 179.514 176.870 -0.048 0.000 1.071 156 L CA 1.344 56.106 54.840 -0.130 0.000 0.746 156 L CB -0.476 41.462 42.059 -0.202 0.000 0.890 156 L HN 0.192 nan 8.230 nan 0.000 0.432 157 R N 0.237 120.698 120.500 -0.066 0.000 2.133 157 R HA -0.242 4.715 4.340 1.029 0.000 0.247 157 R C 2.261 178.502 176.300 -0.100 0.000 1.151 157 R CA 1.668 57.718 56.100 -0.084 0.000 0.971 157 R CB -0.271 29.984 30.300 -0.075 0.000 0.866 157 R HN 0.406 nan 8.270 nan 0.000 0.447 158 A N -0.239 122.547 122.820 -0.057 0.000 1.877 158 A HA -0.232 4.705 4.320 1.029 0.000 0.216 158 A C 2.050 179.617 177.584 -0.027 0.000 1.186 158 A CA 1.513 53.522 52.037 -0.047 0.000 0.620 158 A CB -0.889 18.099 19.000 -0.021 0.000 0.822 158 A HN 0.673 nan 8.150 nan 0.000 0.443 159 Y N 0.280 120.508 120.300 -0.119 0.000 2.337 159 Y HA 0.023 5.217 4.550 1.074 0.000 0.293 159 Y C 1.779 177.631 175.900 -0.080 0.000 1.123 159 Y CA 1.413 59.457 58.100 -0.094 0.000 1.201 159 Y CB -0.133 38.250 38.460 -0.128 0.000 1.011 159 Y HN 0.188 nan 8.280 nan 0.000 0.545 160 L N -0.116 121.042 121.223 -0.109 0.000 2.109 160 L HA -0.098 4.859 4.340 1.029 0.000 0.207 160 L C 2.103 178.744 176.870 -0.383 0.000 1.086 160 L CA 1.443 56.170 54.840 -0.189 0.000 0.760 160 L CB -0.385 41.651 42.059 -0.038 0.000 0.910 160 L HN 0.191 nan 8.230 nan 0.000 0.437 161 E N -0.322 119.586 120.200 -0.487 0.000 2.299 161 E HA -0.019 4.948 4.350 1.029 0.000 0.193 161 E C 1.698 178.098 176.600 -0.334 0.000 0.998 161 E CA 0.601 56.608 56.400 -0.655 0.000 0.851 161 E CB 0.205 29.555 29.700 -0.582 0.000 0.795 161 E HN 0.503 nan 8.360 nan 0.000 0.492 162 G N -0.256 108.400 108.800 -0.240 0.000 2.583 162 G HA2 -0.075 4.503 3.960 1.029 0.000 0.214 162 G HA3 -0.075 4.503 3.960 1.029 0.000 0.214 162 G C 1.283 176.111 174.900 -0.120 0.000 2.072 162 G CA 0.309 45.324 45.100 -0.141 0.000 0.745 162 G HN 0.022 nan 8.290 nan 0.000 0.762 163 T N 0.380 114.875 114.554 -0.099 0.000 2.721 163 T HA -0.248 4.719 4.350 1.029 0.000 0.268 163 T C 2.249 176.910 174.700 -0.065 0.000 1.038 163 T CA 1.636 63.742 62.100 0.010 0.000 1.145 163 T CB -0.537 68.365 68.868 0.056 0.000 0.858 163 T HN 0.368 nan 8.240 nan 0.000 0.459 164 c N 1.423 119.756 118.600 -0.446 0.000 2.667 164 c HA -0.062 5.125 4.570 1.029 0.000 0.287 164 c C 2.926 176.995 174.090 -0.035 0.000 1.256 164 c CA 1.105 57.228 56.329 -0.342 0.000 1.738 164 c CB -1.256 40.946 42.510 -0.513 0.000 2.113 164 c HN 0.531 nan 8.230 nan 0.000 0.470 165 V N 0.349 120.235 119.914 -0.047 0.000 2.469 165 V HA -0.210 4.527 4.120 1.029 0.000 0.251 165 V C 2.321 178.394 176.094 -0.036 0.000 1.064 165 V CA 2.684 64.988 62.300 0.008 0.000 1.066 165 V CB -1.239 30.629 31.823 0.075 0.000 0.667 165 V HN 0.788 nan 8.190 nan 0.000 0.461 166 E N -0.571 119.604 120.200 -0.041 0.000 2.077 166 E HA -0.228 4.739 4.350 1.029 0.000 0.193 166 E C 1.864 178.329 176.600 -0.224 0.000 0.989 166 E CA 2.008 58.344 56.400 -0.105 0.000 0.800 166 E CB -0.212 29.443 29.700 -0.076 0.000 0.746 166 E HN 0.811 nan 8.360 nan 0.000 0.452 167 W N 0.340 121.516 121.300 -0.206 0.000 2.494 167 W HA -0.004 5.287 4.660 1.052 0.000 0.286 167 W C 2.123 178.308 176.519 -0.557 0.000 1.218 167 W CA 0.076 57.172 57.345 -0.415 0.000 1.313 167 W CB -0.440 28.849 29.460 -0.285 0.000 1.105 167 W HN 0.166 nan 8.180 nan 0.000 0.561 168 L N 1.384 122.611 121.223 0.008 0.000 2.034 168 L HA -0.275 4.683 4.340 1.029 0.000 0.217 168 L C 2.246 178.957 176.870 -0.265 0.000 1.077 168 L CA 2.035 56.867 54.840 -0.014 0.000 0.769 168 L CB -0.756 41.282 42.059 -0.034 0.000 0.890 168 L HN -0.022 nan 8.230 nan 0.000 0.435 169 R N -1.089 119.216 120.500 -0.324 0.000 2.075 169 R HA -0.142 4.815 4.340 1.029 0.000 0.232 169 R C 2.441 178.549 176.300 -0.319 0.000 1.126 169 R CA 1.419 57.286 56.100 -0.388 0.000 0.963 169 R CB -0.453 29.738 30.300 -0.181 0.000 0.858 169 R HN 0.416 nan 8.270 nan 0.000 0.435 170 R N 0.344 120.591 120.500 -0.422 0.000 2.091 170 R HA -0.192 4.766 4.340 1.029 0.000 0.238 170 R C 1.761 177.905 176.300 -0.260 0.000 1.136 170 R CA 1.690 57.528 56.100 -0.436 0.000 0.959 170 R CB -0.238 29.582 30.300 -0.800 0.000 0.856 170 R HN 0.205 nan 8.270 nan 0.000 0.437 171 Y N 0.765 120.990 120.300 -0.124 0.000 2.242 171 Y HA -0.114 5.050 4.550 1.023 0.000 0.291 171 Y C 2.155 177.801 175.900 -0.424 0.000 1.137 171 Y CA 0.797 58.797 58.100 -0.166 0.000 1.181 171 Y CB -0.569 37.803 38.460 -0.146 0.000 0.989 171 Y HN 0.027 nan 8.280 nan 0.000 0.527 172 L N -0.184 120.858 121.223 -0.301 0.000 2.187 172 L HA -0.232 4.725 4.340 1.029 0.000 0.213 172 L C 1.896 178.667 176.870 -0.166 0.000 1.100 172 L CA 1.591 56.188 54.840 -0.406 0.000 0.765 172 L CB -0.337 41.236 42.059 -0.809 0.000 0.904 172 L HN 0.299 nan 8.230 nan 0.000 0.437 173 E N -1.026 119.134 120.200 -0.067 0.000 2.166 173 E HA -0.072 4.896 4.350 1.029 0.000 0.192 173 E C 1.840 178.414 176.600 -0.043 0.000 0.967 173 E CA 0.217 56.622 56.400 0.008 0.000 0.840 173 E CB 0.059 29.789 29.700 0.051 0.000 0.795 173 E HN 0.349 nan 8.360 nan 0.000 0.470 174 N N 0.640 119.313 118.700 -0.045 0.000 2.104 174 N HA -0.090 5.267 4.740 1.029 0.000 0.190 174 N C 1.352 176.864 175.510 0.003 0.000 1.024 174 N CA 1.504 54.578 53.050 0.040 0.000 0.853 174 N CB -0.207 38.396 38.487 0.194 0.000 1.008 174 N HN 0.197 nan 8.380 nan 0.000 0.424 175 G N 0.481 109.099 108.800 -0.304 0.000 4.044 175 G HA2 0.055 4.632 3.960 1.029 0.000 0.297 175 G HA3 0.055 4.632 3.960 1.029 0.000 0.297 175 G C 1.010 175.623 174.900 -0.478 0.000 1.101 175 G CA -0.289 44.474 45.100 -0.562 0.000 0.884 175 G HN 0.325 nan 8.290 nan 0.000 0.538 176 K N 0.208 120.464 120.400 -0.240 0.000 2.286 176 K HA -0.126 4.811 4.320 1.029 0.000 0.203 176 K C 1.392 177.936 176.600 -0.093 0.000 1.045 176 K CA 1.455 57.664 56.287 -0.130 0.000 0.935 176 K CB 0.004 32.483 32.500 -0.034 0.000 0.737 176 K HN 0.369 nan 8.250 nan 0.000 0.460 177 E N 0.222 120.366 120.200 -0.093 0.000 2.158 177 E HA -0.062 4.905 4.350 1.029 0.000 0.191 177 E C 1.394 177.956 176.600 -0.062 0.000 0.982 177 E CA 1.443 57.816 56.400 -0.044 0.000 0.823 177 E CB 0.213 29.908 29.700 -0.008 0.000 0.766 177 E HN 0.449 nan 8.360 nan 0.000 0.468 178 T N 0.678 115.150 114.554 -0.136 0.000 3.010 178 T HA 0.105 5.073 4.350 1.029 0.000 0.252 178 T C 1.832 176.426 174.700 -0.177 0.000 1.047 178 T CA 0.281 62.295 62.100 -0.142 0.000 1.140 178 T CB 0.188 69.018 68.868 -0.063 0.000 0.885 178 T HN 0.037 nan 8.240 nan 0.000 0.464 179 L N 0.775 121.857 121.223 -0.236 0.000 2.446 179 L HA 0.187 5.145 4.340 1.029 0.000 0.219 179 L C 1.837 178.736 176.870 0.049 0.000 1.116 179 L CA 0.804 55.560 54.840 -0.140 0.000 0.844 179 L CB -0.163 41.660 42.059 -0.394 0.000 0.970 179 L HN 0.252 nan 8.230 nan 0.000 0.457 180 Q N 0.450 120.277 119.800 0.046 0.000 2.155 180 Q HA 0.137 5.094 4.340 1.029 0.000 0.220 180 Q C 0.293 176.389 176.000 0.161 0.000 0.819 180 Q CA -0.249 55.648 55.803 0.156 0.000 1.032 180 Q CB 0.742 29.557 28.738 0.127 0.000 1.151 180 Q HN 0.421 nan 8.270 nan 0.000 0.487 181 R N 0.324 120.909 120.500 0.143 0.000 2.577 181 R HA 0.418 5.375 4.340 1.029 0.000 0.269 181 R C -0.783 175.677 176.300 0.267 0.000 1.084 181 R CA 0.193 56.381 56.100 0.148 0.000 1.163 181 R CB 0.899 31.239 30.300 0.066 0.000 1.100 181 R HN -0.290 nan 8.270 nan 0.000 0.547 182 T N 1.995 116.695 114.554 0.243 0.000 3.050 182 T HA 0.176 5.143 4.350 1.029 0.000 0.310 182 T C -1.794 173.071 174.700 0.274 0.000 0.978 182 T CA -0.753 61.536 62.100 0.315 0.000 1.013 182 T CB 1.220 70.242 68.868 0.256 0.000 1.000 182 T HN 0.567 nan 8.240 nan 0.000 0.447 183 D N 2.833 123.433 120.400 0.333 0.000 2.359 183 D HA 0.538 5.795 4.640 1.029 0.000 0.230 183 D C 0.163 176.574 176.300 0.185 0.000 1.118 183 D CA -0.231 53.911 54.000 0.238 0.000 0.844 183 D CB 1.211 42.148 40.800 0.229 0.000 1.059 183 D HN 0.642 nan 8.370 nan 0.000 0.493 184 A N 3.722 126.611 122.820 0.114 0.000 2.371 184 A HA 0.500 5.437 4.320 1.029 0.000 0.257 184 A C -2.201 175.376 177.584 -0.011 0.000 1.089 184 A CA -1.210 50.829 52.037 0.004 0.000 0.794 184 A CB 0.027 19.069 19.000 0.070 0.000 1.029 184 A HN 0.303 nan 8.150 nan 0.000 0.488 185 P HA 0.077 nan 4.420 nan 0.000 0.265 185 P C -0.771 176.594 177.300 0.108 0.000 1.193 185 P CA 0.391 63.522 63.100 0.052 0.000 0.765 185 P CB 0.288 31.912 31.700 -0.126 0.000 0.823 186 K N 2.189 122.699 120.400 0.183 0.000 2.268 186 K HA 0.315 5.253 4.320 1.029 0.000 0.276 186 K C 0.321 177.063 176.600 0.238 0.000 1.080 186 K CA -0.401 55.987 56.287 0.169 0.000 0.910 186 K CB 0.486 33.076 32.500 0.149 0.000 1.163 186 K HN 0.470 nan 8.250 nan 0.000 0.465 187 T N 0.319 114.992 114.554 0.199 0.000 2.929 187 T HA 0.486 5.453 4.350 1.029 0.000 0.284 187 T C -0.207 174.674 174.700 0.302 0.000 1.014 187 T CA -0.799 61.428 62.100 0.211 0.000 1.051 187 T CB 1.366 70.294 68.868 0.100 0.000 1.028 187 T HN 0.748 nan 8.240 nan 0.000 0.485 188 H N -0.051 119.135 119.070 0.192 0.000 2.917 188 H HA 0.531 5.705 4.556 1.029 0.000 0.299 188 H C -1.963 173.552 175.328 0.311 0.000 1.418 188 H CA -1.331 54.828 56.048 0.186 0.000 1.138 188 H CB 1.167 31.000 29.762 0.120 0.000 1.830 188 H HN 0.657 nan 8.280 nan 0.000 0.514 189 M N 1.634 121.478 119.600 0.407 0.000 2.457 189 M HA 0.383 5.480 4.480 1.029 0.000 0.300 189 M C -0.553 176.122 176.300 0.625 0.000 1.141 189 M CA -0.626 54.970 55.300 0.493 0.000 0.901 189 M CB 2.712 35.663 32.600 0.586 0.000 1.687 189 M HN 0.882 nan 8.290 nan 0.000 0.449 190 T N -1.979 112.872 114.554 0.494 0.000 2.942 190 T HA 0.535 5.503 4.350 1.029 0.000 0.289 190 T C -1.076 173.655 174.700 0.051 0.000 1.044 190 T CA -0.643 61.674 62.100 0.361 0.000 1.023 190 T CB 1.876 70.982 68.868 0.397 0.000 1.123 190 T HN 0.732 nan 8.240 nan 0.000 0.512 191 H N 1.170 120.086 119.070 -0.256 0.000 3.013 191 H HA 0.339 5.512 4.556 1.029 0.000 0.326 191 H C -1.193 173.880 175.328 -0.425 0.000 0.973 191 H CA -0.405 55.348 56.048 -0.491 0.000 1.369 191 H CB 0.894 30.089 29.762 -0.944 0.000 1.598 191 H HN 0.744 nan 8.280 nan 0.000 0.518 192 H N 2.153 121.047 119.070 -0.293 0.000 2.679 192 H HA 0.484 5.657 4.556 1.029 0.000 0.367 192 H C -0.677 174.511 175.328 -0.234 0.000 1.162 192 H CA -0.747 55.205 56.048 -0.160 0.000 1.181 192 H CB 2.360 32.042 29.762 -0.133 0.000 1.693 192 H HN 0.643 nan 8.280 nan 0.000 0.538 193 A N 2.728 125.547 122.820 -0.002 0.000 2.322 193 A HA 0.348 5.285 4.320 1.029 0.000 0.327 193 A C 1.120 178.674 177.584 -0.051 0.000 1.394 193 A CA -0.548 51.458 52.037 -0.052 0.000 0.921 193 A CB 0.021 19.023 19.000 0.003 0.000 1.153 193 A HN 0.505 nan 8.150 nan 0.000 0.523 194 V N 2.316 122.168 119.914 -0.103 0.000 2.231 194 V HA -0.203 4.534 4.120 1.029 0.000 0.248 194 V C 1.833 177.893 176.094 -0.056 0.000 1.054 194 V CA 2.679 64.924 62.300 -0.092 0.000 1.015 194 V CB -0.871 30.871 31.823 -0.135 0.000 0.638 194 V HN 1.004 nan 8.190 nan 0.000 0.444 195 S N -0.624 115.038 115.700 -0.063 0.000 3.728 195 S HA 0.221 5.308 4.470 1.029 0.000 0.253 195 S C 0.849 175.459 174.600 0.018 0.000 1.032 195 S CA 0.008 58.208 58.200 -0.000 0.000 1.323 195 S CB 0.644 63.877 63.200 0.056 0.000 1.223 195 S HN 0.441 nan 8.310 nan 0.000 0.728 196 D N 0.896 121.349 120.400 0.089 0.000 2.201 196 D HA -0.053 5.205 4.640 1.029 0.000 0.209 196 D C 1.506 177.875 176.300 0.115 0.000 0.961 196 D CA 1.541 55.596 54.000 0.092 0.000 0.861 196 D CB -0.619 40.236 40.800 0.093 0.000 0.997 196 D HN 0.898 nan 8.370 nan 0.000 0.486 197 H N -0.485 118.578 119.070 -0.011 0.000 2.551 197 H HA 0.427 5.600 4.556 1.029 0.000 0.271 197 H C 0.026 175.339 175.328 -0.025 0.000 0.984 197 H CA -0.398 55.644 56.048 -0.010 0.000 1.164 197 H CB 0.275 30.032 29.762 -0.008 0.000 1.437 197 H HN -0.016 nan 8.280 nan 0.000 0.550 198 E N 0.629 120.608 120.200 -0.369 0.000 2.277 198 E HA 0.723 5.691 4.350 1.029 0.000 0.266 198 E C -1.284 175.170 176.600 -0.244 0.000 0.901 198 E CA -1.325 54.848 56.400 -0.377 0.000 0.782 198 E CB 2.327 31.744 29.700 -0.472 0.000 1.228 198 E HN 0.388 nan 8.360 nan 0.000 0.424 199 A N 1.417 124.060 122.820 -0.295 0.000 2.459 199 A HA 0.481 5.418 4.320 1.029 0.000 0.296 199 A C -0.753 176.524 177.584 -0.512 0.000 1.039 199 A CA -0.750 51.047 52.037 -0.400 0.000 0.698 199 A CB 1.534 20.264 19.000 -0.450 0.000 1.261 199 A HN 0.450 nan 8.150 nan 0.000 0.405 200 T N 2.432 116.698 114.554 -0.480 0.000 2.794 200 T HA 0.453 5.420 4.350 1.029 0.000 0.296 200 T C -0.479 173.886 174.700 -0.560 0.000 0.949 200 T CA 0.230 62.061 62.100 -0.448 0.000 1.101 200 T CB 0.380 69.073 68.868 -0.293 0.000 0.905 200 T HN 0.453 nan 8.240 nan 0.000 0.516 201 L N 4.065 124.940 121.223 -0.580 0.000 2.319 201 L HA 0.551 5.509 4.340 1.029 0.000 0.281 201 L C -0.078 176.651 176.870 -0.235 0.000 1.005 201 L CA -0.422 54.124 54.840 -0.489 0.000 0.828 201 L CB 1.177 42.827 42.059 -0.681 0.000 1.227 201 L HN 0.558 nan 8.230 nan 0.000 0.415 202 R N 4.244 124.801 120.500 0.095 0.000 2.513 202 R HA 0.528 5.485 4.340 1.029 0.000 0.301 202 R C -1.528 174.991 176.300 0.364 0.000 0.968 202 R CA -0.484 55.732 56.100 0.192 0.000 0.872 202 R CB 1.395 31.611 30.300 -0.139 0.000 1.177 202 R HN 0.725 nan 8.270 nan 0.000 0.444 203 c N 6.198 125.018 118.600 0.367 0.000 2.295 203 c HA 0.600 5.788 4.570 1.029 0.000 0.331 203 c C -1.074 173.029 174.090 0.021 0.000 1.280 203 c CA -0.544 55.860 56.329 0.124 0.000 1.746 203 c CB -0.393 41.982 42.510 -0.225 0.000 2.328 203 c HN 0.885 nan 8.230 nan 0.000 0.521 204 W N 3.974 125.217 121.300 -0.095 0.000 2.606 204 W HA 0.626 5.903 4.660 1.028 0.000 0.332 204 W C -0.158 176.370 176.519 0.015 0.000 1.052 204 W CA -0.447 56.863 57.345 -0.058 0.000 1.223 204 W CB 1.605 30.834 29.460 -0.386 0.000 1.383 204 W HN 0.908 nan 8.180 nan 0.000 0.524 205 A N 4.518 127.580 122.820 0.403 0.000 2.310 205 A HA 0.809 5.746 4.320 1.029 0.000 0.304 205 A C -1.360 176.593 177.584 0.615 0.000 1.231 205 A CA -0.544 51.733 52.037 0.401 0.000 0.799 205 A CB 0.333 19.453 19.000 0.200 0.000 1.162 205 A HN 0.683 nan 8.150 nan 0.000 0.486 206 L N 1.427 122.944 121.223 0.489 0.000 2.342 206 L HA 0.603 5.561 4.340 1.029 0.000 0.271 206 L C 1.054 178.075 176.870 0.251 0.000 1.008 206 L CA -0.668 54.386 54.840 0.356 0.000 0.818 206 L CB 1.928 44.164 42.059 0.295 0.000 1.296 206 L HN 0.887 nan 8.230 nan 0.000 0.427 207 S N 1.574 117.317 115.700 0.070 0.000 3.672 207 S HA -0.202 4.885 4.470 1.029 0.000 0.319 207 S C -0.220 174.435 174.600 0.091 0.000 1.151 207 S CA 0.650 58.870 58.200 0.033 0.000 0.911 207 S CB -1.239 62.003 63.200 0.070 0.000 0.939 207 S HN 0.511 nan 8.310 nan 0.000 0.524 208 F N -0.039 119.984 119.950 0.122 0.000 2.399 208 F HA 0.803 5.947 4.527 1.029 0.000 0.328 208 F C -0.518 175.481 175.800 0.332 0.000 1.084 208 F CA -1.332 56.708 58.000 0.066 0.000 1.053 208 F CB 0.542 39.387 39.000 -0.257 0.000 1.209 208 F HN 0.152 nan 8.300 nan 0.000 0.502 209 Y N 3.062 123.621 120.300 0.432 0.000 2.401 209 Y HA 0.531 5.697 4.550 1.027 0.000 0.330 209 Y C -2.947 173.264 175.900 0.518 0.000 1.071 209 Y CA -2.480 55.905 58.100 0.474 0.000 1.049 209 Y CB 2.310 40.952 38.460 0.303 0.000 1.239 209 Y HN 0.469 nan 8.280 nan 0.000 0.437 210 P HA 0.314 nan 4.420 nan 0.000 0.297 210 P C -0.114 177.230 177.300 0.072 0.000 1.303 210 P CA 0.226 63.018 63.100 -0.512 0.000 0.753 210 P CB 0.830 32.244 31.700 -0.477 0.000 1.281 211 A N -1.178 121.477 122.820 -0.275 0.000 1.969 211 A HA -0.099 4.838 4.320 1.029 0.000 0.218 211 A C 1.067 178.655 177.584 0.007 0.000 1.169 211 A CA 1.043 52.870 52.037 -0.349 0.000 0.635 211 A CB -1.267 17.088 19.000 -1.076 0.000 0.810 211 A HN 0.572 nan 8.150 nan 0.000 0.445 212 E N 0.058 120.188 120.200 -0.117 0.000 2.498 212 E HA 0.347 5.314 4.350 1.029 0.000 0.252 212 E C -0.547 175.968 176.600 -0.142 0.000 1.025 212 E CA 0.511 56.825 56.400 -0.143 0.000 0.938 212 E CB -0.155 29.428 29.700 -0.195 0.000 0.947 212 E HN 0.419 nan 8.360 nan 0.000 0.478 213 I N 3.100 123.593 120.570 -0.128 0.000 2.908 213 I HA 0.365 5.152 4.170 1.029 0.000 0.300 213 I C -1.394 174.638 176.117 -0.141 0.000 1.385 213 I CA -0.431 60.766 61.300 -0.172 0.000 1.004 213 I CB 2.184 39.935 38.000 -0.415 0.000 1.309 213 I HN 0.579 nan 8.210 nan 0.000 0.449 214 T N 5.417 119.894 114.554 -0.128 0.000 2.848 214 T HA 0.647 5.614 4.350 1.029 0.000 0.285 214 T C -0.835 173.814 174.700 -0.086 0.000 0.995 214 T CA -0.657 61.387 62.100 -0.093 0.000 0.970 214 T CB 1.602 70.426 68.868 -0.072 0.000 0.976 214 T HN 0.350 nan 8.240 nan 0.000 0.441 215 L N 3.454 124.635 121.223 -0.072 0.000 2.372 215 L HA 0.613 5.571 4.340 1.029 0.000 0.273 215 L C -0.234 176.613 176.870 -0.039 0.000 0.989 215 L CA -0.807 53.990 54.840 -0.072 0.000 0.841 215 L CB 1.881 43.898 42.059 -0.070 0.000 1.225 215 L HN 0.903 nan 8.230 nan 0.000 0.414 216 T N -2.231 112.301 114.554 -0.036 0.000 2.881 216 T HA 0.498 5.465 4.350 1.029 0.000 0.290 216 T C -0.945 173.796 174.700 0.068 0.000 1.000 216 T CA -0.672 61.449 62.100 0.035 0.000 0.978 216 T CB 1.298 70.175 68.868 0.015 0.000 0.997 216 T HN 0.299 nan 8.240 nan 0.000 0.443 217 W N 1.532 122.916 121.300 0.140 0.000 2.375 217 W HA 0.561 5.838 4.660 1.028 0.000 0.336 217 W C 0.400 177.043 176.519 0.207 0.000 1.160 217 W CA -0.421 57.042 57.345 0.198 0.000 1.266 217 W CB 1.254 30.810 29.460 0.159 0.000 1.195 217 W HN 0.603 nan 8.180 nan 0.000 0.599 218 Q N 2.009 122.173 119.800 0.606 0.000 2.416 218 Q HA 0.474 5.432 4.340 1.029 0.000 0.281 218 Q C -1.203 174.935 176.000 0.230 0.000 1.067 218 Q CA -1.374 54.637 55.803 0.347 0.000 0.809 218 Q CB 3.072 31.960 28.738 0.250 0.000 1.418 218 Q HN 0.418 nan 8.270 nan 0.000 0.411 219 R N 1.439 121.925 120.500 -0.023 0.000 2.435 219 R HA 0.187 5.144 4.340 1.029 0.000 0.308 219 R C -1.133 175.077 176.300 -0.150 0.000 0.975 219 R CA -0.094 55.804 56.100 -0.336 0.000 0.867 219 R CB 0.498 30.433 30.300 -0.609 0.000 1.171 219 R HN 0.658 nan 8.270 nan 0.000 0.470 220 D N 3.361 123.702 120.400 -0.098 0.000 2.870 220 D HA -0.176 5.081 4.640 1.029 0.000 0.228 220 D C 0.720 177.017 176.300 -0.004 0.000 1.147 220 D CA 1.930 55.907 54.000 -0.037 0.000 0.757 220 D CB -1.095 39.674 40.800 -0.052 0.000 1.091 220 D HN 1.057 nan 8.370 nan 0.000 0.429 221 G N -0.594 108.221 108.800 0.025 0.000 2.176 221 G HA2 -0.335 4.242 3.960 1.029 0.000 0.253 221 G HA3 -0.335 4.242 3.960 1.029 0.000 0.253 221 G C -0.013 174.889 174.900 0.003 0.000 0.979 221 G CA 0.354 45.469 45.100 0.026 0.000 0.641 221 G HN 0.480 nan 8.290 nan 0.000 0.530 222 E N 1.394 121.596 120.200 0.002 0.000 2.167 222 E HA 0.332 5.299 4.350 1.029 0.000 0.284 222 E C -0.741 175.877 176.600 0.031 0.000 1.016 222 E CA -0.766 55.635 56.400 0.002 0.000 0.817 222 E CB 0.916 30.611 29.700 -0.009 0.000 1.080 222 E HN 0.188 nan 8.360 nan 0.000 0.397 223 D N 2.894 123.308 120.400 0.023 0.000 2.458 223 D HA -0.032 5.225 4.640 1.029 0.000 0.243 223 D C 0.402 176.751 176.300 0.081 0.000 1.146 223 D CA 0.427 54.458 54.000 0.051 0.000 0.877 223 D CB 0.873 41.681 40.800 0.013 0.000 1.176 223 D HN 0.334 nan 8.370 nan 0.000 0.461 224 Q N 1.401 121.287 119.800 0.144 0.000 2.211 224 Q HA 0.012 4.969 4.340 1.029 0.000 0.231 224 Q C 1.573 177.642 176.000 0.115 0.000 0.865 224 Q CA -0.033 55.859 55.803 0.147 0.000 0.997 224 Q CB 0.150 29.031 28.738 0.237 0.000 1.101 224 Q HN 0.608 nan 8.270 nan 0.000 0.468 225 T N -1.237 113.369 114.554 0.087 0.000 2.684 225 T HA -0.258 4.709 4.350 1.029 0.000 0.267 225 T C 1.563 176.289 174.700 0.044 0.000 1.032 225 T CA 1.338 63.474 62.100 0.061 0.000 1.155 225 T CB 0.059 68.946 68.868 0.032 0.000 0.857 225 T HN 0.110 nan 8.240 nan 0.000 0.457 226 Q N 0.674 120.496 119.800 0.036 0.000 2.389 226 Q HA 0.094 5.051 4.340 1.029 0.000 0.204 226 Q C 1.268 177.280 176.000 0.019 0.000 0.944 226 Q CA 0.804 56.620 55.803 0.021 0.000 0.908 226 Q CB 0.145 28.893 28.738 0.016 0.000 1.002 226 Q HN 0.710 nan 8.270 nan 0.000 0.493 227 D N -0.190 120.229 120.400 0.030 0.000 2.398 227 D HA 0.068 5.325 4.640 1.029 0.000 0.210 227 D C -0.043 176.252 176.300 -0.008 0.000 1.094 227 D CA 0.164 54.171 54.000 0.012 0.000 0.839 227 D CB 0.925 41.740 40.800 0.026 0.000 0.963 227 D HN 0.025 nan 8.370 nan 0.000 0.506 228 T N 0.717 115.288 114.554 0.028 0.000 2.913 228 T HA 0.172 5.139 4.350 1.029 0.000 0.287 228 T C 0.154 174.873 174.700 0.031 0.000 1.008 228 T CA -0.360 61.763 62.100 0.038 0.000 1.067 228 T CB 2.324 71.284 68.868 0.154 0.000 0.996 228 T HN -0.103 nan 8.240 nan 0.000 0.513 229 E N 1.960 122.193 120.200 0.054 0.000 2.092 229 E HA 0.363 5.331 4.350 1.029 0.000 0.271 229 E C -1.342 175.281 176.600 0.037 0.000 0.919 229 E CA -0.647 55.788 56.400 0.058 0.000 0.760 229 E CB 0.688 30.459 29.700 0.119 0.000 1.106 229 E HN 0.236 nan 8.360 nan 0.000 0.408 230 L N 4.940 126.117 121.223 -0.075 0.000 2.344 230 L HA 0.429 5.387 4.340 1.029 0.000 0.272 230 L C -0.616 176.021 176.870 -0.388 0.000 1.035 230 L CA -0.690 54.037 54.840 -0.187 0.000 0.807 230 L CB 1.699 43.694 42.059 -0.106 0.000 1.237 230 L HN 0.397 nan 8.230 nan 0.000 0.442 231 V N 0.309 119.859 119.914 -0.607 0.000 2.960 231 V HA 0.592 5.329 4.120 1.029 0.000 0.315 231 V C -0.179 175.698 176.094 -0.362 0.000 1.087 231 V CA -0.978 60.961 62.300 -0.601 0.000 0.982 231 V CB 1.594 32.798 31.823 -1.031 0.000 1.039 231 V HN 0.855 nan 8.190 nan 0.000 0.437 232 E N 1.641 121.695 120.200 -0.244 0.000 2.414 232 E HA 0.135 5.102 4.350 1.029 0.000 0.263 232 E C -0.131 176.405 176.600 -0.106 0.000 1.000 232 E CA -0.252 56.060 56.400 -0.146 0.000 0.914 232 E CB 0.675 30.313 29.700 -0.104 0.000 0.948 232 E HN 0.882 nan 8.360 nan 0.000 0.444 233 T N 5.077 119.600 114.554 -0.051 0.000 2.934 233 T HA 0.087 5.054 4.350 1.029 0.000 0.306 233 T C 0.089 174.832 174.700 0.071 0.000 1.042 233 T CA 0.190 62.313 62.100 0.038 0.000 1.145 233 T CB 0.170 69.051 68.868 0.022 0.000 0.982 233 T HN 0.485 nan 8.240 nan 0.000 0.544 234 R N 2.638 123.242 120.500 0.174 0.000 2.725 234 R HA 0.526 5.484 4.340 1.029 0.000 0.277 234 R C -3.307 173.162 176.300 0.282 0.000 0.987 234 R CA -2.464 53.749 56.100 0.188 0.000 0.901 234 R CB 1.427 31.787 30.300 0.099 0.000 1.207 234 R HN 0.268 nan 8.270 nan 0.000 0.463 235 P HA 0.048 nan 4.420 nan 0.000 0.271 235 P C 0.061 177.309 177.300 -0.087 0.000 1.226 235 P CA 0.018 63.084 63.100 -0.056 0.000 0.765 235 P CB 1.570 33.264 31.700 -0.010 0.000 0.835 236 A N 3.634 126.341 122.820 -0.187 0.000 2.016 236 A HA 0.247 5.184 4.320 1.029 0.000 0.217 236 A C 1.689 179.220 177.584 -0.089 0.000 1.162 236 A CA 1.482 53.460 52.037 -0.098 0.000 0.662 236 A CB -1.091 17.845 19.000 -0.106 0.000 0.812 236 A HN 0.665 nan 8.150 nan 0.000 0.450 237 G N -0.388 108.331 108.800 -0.135 0.000 2.211 237 G HA2 -0.187 4.390 3.960 1.029 0.000 0.201 237 G HA3 -0.187 4.390 3.960 1.029 0.000 0.201 237 G C 0.022 174.865 174.900 -0.096 0.000 0.997 237 G CA 0.615 45.659 45.100 -0.093 0.000 0.652 237 G HN 0.876 nan 8.290 nan 0.000 0.500 238 D N -0.671 119.655 120.400 -0.123 0.000 2.804 238 D HA 0.472 5.730 4.640 1.029 0.000 0.308 238 D C 1.498 177.726 176.300 -0.120 0.000 1.371 238 D CA 0.164 54.107 54.000 -0.096 0.000 0.823 238 D CB -0.195 40.563 40.800 -0.070 0.000 1.126 238 D HN 1.463 nan 8.370 nan 0.000 0.467 239 G N 0.173 108.874 108.800 -0.165 0.000 2.205 239 G HA2 -0.297 4.281 3.960 1.029 0.000 0.261 239 G HA3 -0.297 4.281 3.960 1.029 0.000 0.261 239 G C 0.547 175.328 174.900 -0.199 0.000 0.980 239 G CA 0.752 45.759 45.100 -0.155 0.000 0.632 239 G HN 0.923 nan 8.290 nan 0.000 0.533 240 T N -1.810 112.575 114.554 -0.283 0.000 2.937 240 T HA 0.816 5.783 4.350 1.029 0.000 0.283 240 T C -0.150 174.147 174.700 -0.673 0.000 1.012 240 T CA -0.716 61.230 62.100 -0.257 0.000 0.997 240 T CB 2.154 70.954 68.868 -0.113 0.000 1.136 240 T HN 0.449 nan 8.240 nan 0.000 0.551 241 F N -0.438 119.297 119.950 -0.359 0.000 2.631 241 F HA 0.647 5.790 4.527 1.027 0.000 0.328 241 F C 0.394 175.751 175.800 -0.739 0.000 1.067 241 F CA -0.978 56.710 58.000 -0.519 0.000 0.969 241 F CB 2.339 41.019 39.000 -0.534 0.000 1.332 241 F HN 0.602 nan 8.300 nan 0.000 0.490 242 Q N 0.603 120.335 119.800 -0.113 0.000 2.484 242 Q HA 0.676 5.633 4.340 1.029 0.000 0.285 242 Q C -1.545 174.640 176.000 0.309 0.000 1.097 242 Q CA -1.369 54.512 55.803 0.130 0.000 0.802 242 Q CB 3.749 32.630 28.738 0.237 0.000 1.444 242 Q HN 0.518 nan 8.270 nan 0.000 0.429 243 K N 1.023 121.655 120.400 0.387 0.000 2.636 243 K HA 0.272 5.209 4.320 1.029 0.000 0.268 243 K C -2.060 174.601 176.600 0.101 0.000 0.958 243 K CA -0.489 55.894 56.287 0.159 0.000 0.875 243 K CB 1.405 34.036 32.500 0.219 0.000 1.382 243 K HN 0.766 nan 8.250 nan 0.000 0.405 244 W N 1.328 122.514 121.300 -0.191 0.000 3.017 244 W HA 0.866 6.144 4.660 1.030 0.000 0.341 244 W C -1.719 174.674 176.519 -0.210 0.000 1.180 244 W CA -1.118 55.999 57.345 -0.380 0.000 1.097 244 W CB 1.427 30.258 29.460 -1.049 0.000 1.468 244 W HN 0.677 nan 8.180 nan 0.000 0.584 245 A N 0.896 123.951 122.820 0.391 0.000 2.455 245 A HA 0.829 5.766 4.320 1.029 0.000 0.300 245 A C -1.572 176.443 177.584 0.718 0.000 1.040 245 A CA -0.506 51.816 52.037 0.476 0.000 0.697 245 A CB 1.285 20.473 19.000 0.314 0.000 1.265 245 A HN 1.310 nan 8.150 nan 0.000 0.407 246 A N 1.157 124.274 122.820 0.495 0.000 2.414 246 A HA 0.860 5.797 4.320 1.029 0.000 0.306 246 A C -0.249 177.126 177.584 -0.348 0.000 1.054 246 A CA -0.133 51.936 52.037 0.054 0.000 0.724 246 A CB 1.301 20.257 19.000 -0.073 0.000 1.267 246 A HN 2.196 nan 8.150 nan 0.000 0.418 247 V N -0.827 118.550 119.914 -0.896 0.000 3.113 247 V HA 0.895 5.632 4.120 1.029 0.000 0.316 247 V C -0.469 175.192 176.094 -0.722 0.000 1.125 247 V CA -0.886 60.920 62.300 -0.823 0.000 1.026 247 V CB 1.526 32.651 31.823 -1.164 0.000 1.080 247 V HN 0.680 nan 8.190 nan 0.000 0.444 248 V N 1.566 121.142 119.914 -0.565 0.000 2.417 248 V HA 0.568 5.306 4.120 1.029 0.000 0.291 248 V C -0.224 175.562 176.094 -0.514 0.000 1.024 248 V CA -0.399 61.611 62.300 -0.483 0.000 0.861 248 V CB 1.594 33.230 31.823 -0.313 0.000 0.985 248 V HN 0.759 nan 8.190 nan 0.000 0.436 249 V N 6.746 126.356 119.914 -0.507 0.000 2.513 249 V HA 0.411 5.148 4.120 1.029 0.000 0.299 249 V C -2.450 173.540 176.094 -0.173 0.000 1.035 249 V CA -2.373 59.719 62.300 -0.346 0.000 0.889 249 V CB 1.956 33.570 31.823 -0.349 0.000 0.988 249 V HN 0.715 nan 8.190 nan 0.000 0.440 250 P HA 0.128 nan 4.420 nan 0.000 0.269 250 P C -0.056 177.246 177.300 0.002 0.000 1.252 250 P CA -0.002 63.080 63.100 -0.030 0.000 0.780 250 P CB 0.177 31.901 31.700 0.041 0.000 0.829 251 S N 3.366 119.054 115.700 -0.021 0.000 3.225 251 S HA 0.160 5.247 4.470 1.029 0.000 0.378 251 S C 1.608 176.243 174.600 0.059 0.000 1.190 251 S CA 1.111 59.326 58.200 0.026 0.000 1.104 251 S CB -0.962 62.258 63.200 0.034 0.000 0.795 251 S HN 0.882 nan 8.310 nan 0.000 0.517 252 G N 3.107 111.953 108.800 0.077 0.000 2.617 252 G HA2 -0.176 4.401 3.960 1.029 0.000 0.197 252 G HA3 -0.176 4.401 3.960 1.029 0.000 0.197 252 G C 0.443 175.407 174.900 0.106 0.000 1.017 252 G CA -0.238 44.913 45.100 0.084 0.000 0.713 252 G HN 0.584 nan 8.290 nan 0.000 0.481 253 Q N 0.410 120.282 119.800 0.121 0.000 2.322 253 Q HA 0.261 5.218 4.340 1.029 0.000 0.203 253 Q C 1.726 177.870 176.000 0.240 0.000 0.923 253 Q CA 0.367 56.265 55.803 0.157 0.000 0.949 253 Q CB 0.187 29.026 28.738 0.169 0.000 1.039 253 Q HN 0.570 nan 8.270 nan 0.000 0.496 254 E N 1.044 121.374 120.200 0.218 0.000 2.136 254 E HA -0.261 4.707 4.350 1.029 0.000 0.202 254 E C 1.501 178.306 176.600 0.341 0.000 1.019 254 E CA 1.521 58.081 56.400 0.267 0.000 0.819 254 E CB 0.046 29.887 29.700 0.235 0.000 0.739 254 E HN 0.323 nan 8.360 nan 0.000 0.458 255 Q N -0.383 119.575 119.800 0.262 0.000 2.369 255 Q HA 0.031 4.988 4.340 1.029 0.000 0.206 255 Q C 1.785 177.891 176.000 0.177 0.000 0.963 255 Q CA 0.746 56.681 55.803 0.220 0.000 0.894 255 Q CB 0.040 28.871 28.738 0.154 0.000 0.965 255 Q HN 0.204 nan 8.270 nan 0.000 0.475 256 R N -0.849 119.739 120.500 0.148 0.000 2.115 256 R HA -0.030 4.927 4.340 1.029 0.000 0.230 256 R C 0.006 176.296 176.300 -0.017 0.000 1.111 256 R CA 0.686 56.791 56.100 0.008 0.000 0.976 256 R CB 0.008 30.235 30.300 -0.122 0.000 0.870 256 R HN 0.243 nan 8.270 nan 0.000 0.445 257 Y N 0.603 121.020 120.300 0.195 0.000 2.320 257 Y HA 0.179 5.346 4.550 1.029 0.000 0.324 257 Y C 0.631 176.768 175.900 0.395 0.000 1.190 257 Y CA -0.217 58.069 58.100 0.312 0.000 1.215 257 Y CB 1.688 40.318 38.460 0.283 0.000 1.221 257 Y HN -0.053 nan 8.280 nan 0.000 0.486 258 T N -1.080 113.812 114.554 0.563 0.000 2.916 258 T HA 0.464 5.431 4.350 1.029 0.000 0.305 258 T C -1.305 173.349 174.700 -0.077 0.000 1.119 258 T CA -0.938 61.293 62.100 0.219 0.000 1.008 258 T CB 1.061 69.968 68.868 0.065 0.000 1.129 258 T HN 0.795 nan 8.240 nan 0.000 0.480 259 c N 2.590 120.865 118.600 -0.541 0.000 2.382 259 c HA 0.791 5.978 4.570 1.029 0.000 0.327 259 c C -0.900 172.848 174.090 -0.570 0.000 1.250 259 c CA -0.254 55.590 56.329 -0.807 0.000 1.707 259 c CB -0.736 41.063 42.510 -1.184 0.000 2.272 259 c HN 1.044 nan 8.230 nan 0.000 0.506 260 H N 2.923 121.827 119.070 -0.278 0.000 2.505 260 H HA 0.602 5.775 4.556 1.029 0.000 0.338 260 H C -0.398 174.844 175.328 -0.144 0.000 1.057 260 H CA -0.331 55.626 56.048 -0.152 0.000 1.202 260 H CB 1.586 31.293 29.762 -0.092 0.000 1.466 260 H HN 0.537 nan 8.280 nan 0.000 0.499 261 V N 3.618 123.515 119.914 -0.028 0.000 2.513 261 V HA 0.359 5.096 4.120 1.029 0.000 0.299 261 V C -0.230 175.853 176.094 -0.018 0.000 1.035 261 V CA -0.802 61.469 62.300 -0.049 0.000 0.889 261 V CB 1.710 33.492 31.823 -0.068 0.000 0.988 261 V HN 0.750 nan 8.190 nan 0.000 0.440 262 Q N 3.492 123.271 119.800 -0.034 0.000 2.321 262 Q HA 0.543 5.500 4.340 1.029 0.000 0.270 262 Q C -1.310 174.683 176.000 -0.011 0.000 1.032 262 Q CA -0.510 55.280 55.803 -0.022 0.000 0.784 262 Q CB 2.352 31.067 28.738 -0.038 0.000 1.264 262 Q HN 0.841 nan 8.270 nan 0.000 0.448 263 H N 1.181 120.189 119.070 -0.103 0.000 3.046 263 H HA 0.052 5.225 4.556 1.028 0.000 0.361 263 H C -0.405 174.892 175.328 -0.051 0.000 1.235 263 H CA -0.217 55.764 56.048 -0.112 0.000 1.146 263 H CB 2.125 31.795 29.762 -0.153 0.000 1.859 263 H HN 0.890 nan 8.280 nan 0.000 0.548 264 E N 1.878 121.833 120.200 -0.408 0.000 2.478 264 E HA -0.019 4.948 4.350 1.029 0.000 0.198 264 E C 0.743 177.381 176.600 0.063 0.000 1.046 264 E CA 0.955 57.256 56.400 -0.165 0.000 0.870 264 E CB -0.083 29.471 29.700 -0.244 0.000 0.818 264 E HN 0.722 nan 8.360 nan 0.000 0.527 265 G N 0.736 109.754 108.800 0.363 0.000 2.986 265 G HA2 0.149 4.727 3.960 1.029 0.000 0.213 265 G HA3 0.149 4.726 3.960 1.029 0.000 0.213 265 G C 0.469 175.484 174.900 0.192 0.000 1.156 265 G CA -0.369 44.927 45.100 0.327 0.000 0.763 265 G HN 0.062 nan 8.290 nan 0.000 0.547 266 L N 1.039 122.362 121.223 0.167 0.000 2.276 266 L HA 0.315 5.272 4.340 1.029 0.000 0.286 266 L C -1.269 175.638 176.870 0.061 0.000 1.061 266 L CA -1.771 53.123 54.840 0.090 0.000 0.807 266 L CB 1.965 44.066 42.059 0.070 0.000 1.177 266 L HN -0.100 nan 8.230 nan 0.000 0.429 267 P HA -0.076 nan 4.420 nan 0.000 0.215 267 P C -0.452 176.863 177.300 0.026 0.000 1.157 267 P CA 1.333 64.453 63.100 0.034 0.000 0.868 267 P CB 0.273 31.991 31.700 0.030 0.000 0.788 268 K N -1.207 119.208 120.400 0.025 0.000 2.422 268 K HA 0.398 5.335 4.320 1.029 0.000 0.251 268 K C -2.798 173.815 176.600 0.021 0.000 0.933 268 K CA -2.389 53.910 56.287 0.020 0.000 0.798 268 K CB 1.550 34.060 32.500 0.017 0.000 1.238 268 K HN -0.247 nan 8.250 nan 0.000 0.428 269 P HA -0.041 nan 4.420 nan 0.000 0.258 269 P C -0.677 176.633 177.300 0.018 0.000 1.187 269 P CA 0.260 63.376 63.100 0.027 0.000 0.767 269 P CB 0.249 31.977 31.700 0.045 0.000 0.770 270 L N 3.131 124.352 121.223 -0.003 0.000 2.453 270 L HA 0.163 5.120 4.340 1.029 0.000 0.272 270 L C 0.853 177.667 176.870 -0.093 0.000 1.182 270 L CA 0.523 55.343 54.840 -0.033 0.000 0.858 270 L CB 0.139 42.180 42.059 -0.030 0.000 1.120 270 L HN 0.290 nan 8.230 nan 0.000 0.474 271 T N 4.380 118.860 114.554 -0.123 0.000 2.791 271 T HA 0.521 5.488 4.350 1.029 0.000 0.288 271 T C -0.314 174.276 174.700 -0.183 0.000 0.999 271 T CA -0.481 61.463 62.100 -0.260 0.000 0.952 271 T CB 0.896 69.630 68.868 -0.224 0.000 0.938 271 T HN 0.120 nan 8.240 nan 0.000 0.444 272 L N 4.305 125.397 121.223 -0.219 0.000 2.325 272 L HA 0.632 5.589 4.340 1.029 0.000 0.279 272 L C 0.608 177.454 176.870 -0.040 0.000 1.054 272 L CA -0.219 54.562 54.840 -0.099 0.000 0.804 272 L CB 0.977 42.989 42.059 -0.078 0.000 1.200 272 L HN 0.486 nan 8.230 nan 0.000 0.436 273 R N 1.361 121.893 120.500 0.054 0.000 2.837 273 R HA 0.352 5.309 4.340 1.029 0.000 0.271 273 R C -1.371 175.073 176.300 0.241 0.000 0.993 273 R CA -0.760 55.433 56.100 0.154 0.000 0.931 273 R CB 2.020 32.379 30.300 0.098 0.000 1.206 273 R HN 0.595 nan 8.270 nan 0.000 0.474 274 W N 4.110 125.498 121.300 0.146 0.000 2.292 274 W HA 0.177 5.454 4.660 1.028 0.000 0.352 274 W C -0.744 175.825 176.519 0.082 0.000 0.962 274 W CA 0.173 57.596 57.345 0.130 0.000 1.496 274 W CB 0.569 30.140 29.460 0.186 0.000 1.381 274 W HN 0.802 nan 8.180 nan 0.000 0.363 275 E N 0.000 120.094 120.200 -0.177 0.000 2.725 275 E HA 0.000 4.967 4.350 1.029 0.000 0.291 275 E CA 0.000 56.328 56.400 -0.120 0.000 0.976 275 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440