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 2v2x_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 TLRWEP 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 4.027 3.960 0.112 0.000 0.244 1 G C 0.000 174.857 174.900 -0.072 0.000 0.946 1 G CA 0.000 45.110 45.100 0.017 0.000 0.502 2 S N -0.468 115.116 115.700 -0.193 0.000 2.592 2 S HA 0.630 5.167 4.470 0.112 0.000 0.271 2 S C -0.468 173.832 174.600 -0.500 0.000 1.326 2 S CA -0.309 57.779 58.200 -0.185 0.000 1.024 2 S CB 0.123 63.255 63.200 -0.113 0.000 0.921 2 S HN 0.529 nan 8.310 nan 0.000 0.527 3 H N 0.303 119.335 119.070 -0.062 0.000 2.985 3 H HA 0.540 5.161 4.556 0.109 0.000 0.360 3 H C -0.876 174.419 175.328 -0.055 0.000 1.221 3 H CA -0.687 55.307 56.048 -0.090 0.000 1.121 3 H CB 1.749 31.381 29.762 -0.216 0.000 1.854 3 H HN 0.703 nan 8.280 nan 0.000 0.551 4 S N 0.842 116.612 115.700 0.117 0.000 2.564 4 S HA 0.616 5.154 4.470 0.112 0.000 0.274 4 S C -0.710 173.964 174.600 0.123 0.000 1.124 4 S CA -0.963 57.297 58.200 0.100 0.000 0.869 4 S CB 2.815 66.058 63.200 0.071 0.000 1.105 4 S HN 0.603 nan 8.310 nan 0.000 0.472 5 M N 2.191 121.875 119.600 0.141 0.000 2.321 5 M HA 0.635 5.182 4.480 0.112 0.000 0.315 5 M C -1.521 174.851 176.300 0.119 0.000 1.052 5 M CA -0.360 55.041 55.300 0.167 0.000 0.936 5 M CB 1.475 34.212 32.600 0.229 0.000 1.639 5 M HN 0.779 nan 8.290 nan 0.000 0.433 6 R N 3.660 124.169 120.500 0.016 0.000 2.604 6 R HA 0.421 4.828 4.340 0.112 0.000 0.281 6 R C -2.135 173.878 176.300 -0.478 0.000 1.020 6 R CA -0.599 55.371 56.100 -0.216 0.000 0.899 6 R CB 2.025 32.134 30.300 -0.318 0.000 1.205 6 R HN 0.711 nan 8.270 nan 0.000 0.450 7 Y N 1.495 121.478 120.300 -0.528 0.000 2.409 7 Y HA 0.528 5.149 4.550 0.118 0.000 0.339 7 Y C -0.234 174.983 175.900 -1.139 0.000 1.033 7 Y CA -0.530 57.129 58.100 -0.734 0.000 1.094 7 Y CB 1.562 39.558 38.460 -0.772 0.000 1.210 7 Y HN 0.372 nan 8.280 nan 0.000 0.456 8 F N 3.039 122.598 119.950 -0.652 0.000 2.529 8 F HA 0.605 5.244 4.527 0.187 0.000 0.320 8 F C -1.248 174.100 175.800 -0.754 0.000 1.118 8 F CA -1.100 56.615 58.000 -0.476 0.000 0.915 8 F CB 1.279 40.148 39.000 -0.217 0.000 1.161 8 F HN 0.193 nan 8.300 nan 0.000 0.445 9 F N 0.602 120.640 119.950 0.145 0.000 2.547 9 F HA 0.652 5.255 4.527 0.128 0.000 0.316 9 F C -0.273 175.642 175.800 0.192 0.000 1.121 9 F CA -0.885 57.166 58.000 0.085 0.000 0.911 9 F CB 2.401 41.500 39.000 0.165 0.000 1.179 9 F HN 0.224 nan 8.300 nan 0.000 0.443 10 T N 1.476 116.166 114.554 0.227 0.000 2.841 10 T HA 0.588 5.005 4.350 0.112 0.000 0.285 10 T C -0.751 174.122 174.700 0.289 0.000 0.991 10 T CA -0.849 61.382 62.100 0.218 0.000 0.966 10 T CB 1.648 70.568 68.868 0.087 0.000 0.962 10 T HN 0.468 nan 8.240 nan 0.000 0.438 11 S N 1.835 117.741 115.700 0.343 0.000 2.521 11 S HA 0.733 5.270 4.470 0.112 0.000 0.295 11 S C -0.692 174.030 174.600 0.203 0.000 1.098 11 S CA -0.720 57.696 58.200 0.360 0.000 0.999 11 S CB 1.568 65.068 63.200 0.500 0.000 1.034 11 S HN 0.531 nan 8.310 nan 0.000 0.483 12 V N 3.002 123.023 119.914 0.179 0.000 2.525 12 V HA 0.458 4.645 4.120 0.112 0.000 0.299 12 V C 0.148 176.315 176.094 0.122 0.000 1.034 12 V CA -0.930 61.444 62.300 0.122 0.000 0.863 12 V CB 1.749 33.619 31.823 0.078 0.000 0.999 12 V HN 0.990 nan 8.190 nan 0.000 0.423 13 S N 4.858 120.633 115.700 0.125 0.000 2.576 13 S HA 0.512 5.049 4.470 0.112 0.000 0.276 13 S C 0.108 174.756 174.600 0.081 0.000 1.339 13 S CA -0.584 57.686 58.200 0.117 0.000 1.039 13 S CB 0.873 64.162 63.200 0.148 0.000 0.902 13 S HN 0.705 nan 8.310 nan 0.000 0.516 14 R N 1.307 121.850 120.500 0.072 0.000 2.738 14 R HA 0.279 4.686 4.340 0.112 0.000 0.280 14 R C -2.945 173.383 176.300 0.046 0.000 1.456 14 R CA -1.592 54.538 56.100 0.050 0.000 1.612 14 R CB 0.790 31.120 30.300 0.049 0.000 1.286 14 R HN 0.493 nan 8.270 nan 0.000 0.660 15 P HA -0.016 nan 4.420 nan 0.000 0.261 15 P C 0.842 178.161 177.300 0.032 0.000 1.183 15 P CA 1.147 64.274 63.100 0.045 0.000 0.761 15 P CB 0.807 32.538 31.700 0.052 0.000 0.785 16 G N 2.032 110.849 108.800 0.029 0.000 2.205 16 G HA2 -0.342 3.685 3.960 0.112 0.000 0.261 16 G HA3 -0.342 3.685 3.960 0.112 0.000 0.261 16 G C 0.791 175.704 174.900 0.021 0.000 0.980 16 G CA 0.303 45.416 45.100 0.022 0.000 0.632 16 G HN 0.845 nan 8.290 nan 0.000 0.533 17 R N -0.018 120.497 120.500 0.024 0.000 2.700 17 R HA 0.760 5.167 4.340 0.112 0.000 0.399 17 R C 1.959 178.276 176.300 0.028 0.000 1.115 17 R CA 1.274 57.387 56.100 0.023 0.000 1.058 17 R CB -0.495 nan 30.300 nan 0.000 1.389 17 R HN 2.491 nan 8.270 nan 0.000 0.582 18 G N 0.058 108.876 108.800 0.030 0.000 2.545 18 G HA2 -0.151 3.877 3.960 0.112 0.000 0.216 18 G HA3 -0.151 3.877 3.960 0.112 0.000 0.216 18 G C -0.491 174.435 174.900 0.044 0.000 1.314 18 G CA -0.105 45.016 45.100 0.034 0.000 0.906 18 G HN 0.673 nan 8.290 nan 0.000 0.563 19 E N 1.450 121.680 120.200 0.051 0.000 2.392 19 E HA 0.558 4.976 4.350 0.112 0.000 0.259 19 E C -1.861 174.790 176.600 0.086 0.000 1.108 19 E CA -0.940 55.498 56.400 0.064 0.000 0.916 19 E CB 0.374 30.113 29.700 0.064 0.000 0.989 19 E HN 0.378 nan 8.360 nan 0.000 0.432 20 P HA 0.062 nan 4.420 nan 0.000 0.269 20 P C -1.038 176.366 177.300 0.172 0.000 1.209 20 P CA -0.128 63.054 63.100 0.137 0.000 0.776 20 P CB 0.470 32.267 31.700 0.162 0.000 0.876 21 R N 2.745 123.341 120.500 0.161 0.000 2.442 21 R HA 0.345 4.752 4.340 0.112 0.000 0.291 21 R C -1.283 175.188 176.300 0.286 0.000 1.069 21 R CA 0.219 56.423 56.100 0.174 0.000 1.022 21 R CB -0.805 29.559 30.300 0.106 0.000 0.976 21 R HN 0.423 nan 8.270 nan 0.000 0.443 22 F N 5.821 125.865 119.950 0.156 0.000 2.518 22 F HA 0.589 5.191 4.527 0.125 0.000 0.323 22 F C -1.320 174.615 175.800 0.225 0.000 1.129 22 F CA -0.958 57.183 58.000 0.234 0.000 0.920 22 F CB 1.150 40.321 39.000 0.285 0.000 1.160 22 F HN 0.414 nan 8.300 nan 0.000 0.440 23 I N 5.708 125.981 120.570 -0.495 0.000 2.499 23 I HA 0.666 4.903 4.170 0.112 0.000 0.288 23 I C -0.852 174.910 176.117 -0.592 0.000 1.048 23 I CA -0.901 60.157 61.300 -0.403 0.000 1.062 23 I CB 1.938 39.838 38.000 -0.166 0.000 1.238 23 I HN 0.791 nan 8.210 nan 0.000 0.426 24 A N 6.291 128.865 122.820 -0.410 0.000 2.342 24 A HA 0.912 5.300 4.320 0.112 0.000 0.323 24 A C -0.754 176.725 177.584 -0.175 0.000 1.125 24 A CA -0.572 51.282 52.037 -0.304 0.000 0.785 24 A CB 1.675 20.663 19.000 -0.019 0.000 1.221 24 A HN 0.605 nan 8.150 nan 0.000 0.463 25 V N -0.537 119.257 119.914 -0.200 0.000 2.925 25 V HA 0.983 5.170 4.120 0.112 0.000 0.311 25 V C 0.002 176.057 176.094 -0.066 0.000 1.104 25 V CA -0.111 62.127 62.300 -0.103 0.000 0.954 25 V CB 1.497 33.313 31.823 -0.011 0.000 1.022 25 V HN 1.500 nan 8.190 nan 0.000 0.427 26 G N 1.924 110.554 108.800 -0.283 0.000 2.495 26 G HA2 0.719 4.746 3.960 0.112 0.000 0.318 26 G HA3 0.719 4.746 3.960 0.112 0.000 0.318 26 G C -2.015 172.716 174.900 -0.283 0.000 1.257 26 G CA -0.660 44.129 45.100 -0.518 0.000 0.962 26 G HN 0.679 nan 8.290 nan 0.000 0.483 27 Y N 0.238 120.603 120.300 0.109 0.000 2.499 27 Y HA 0.559 5.135 4.550 0.043 0.000 0.347 27 Y C -0.083 176.060 175.900 0.405 0.000 0.987 27 Y CA -0.832 57.495 58.100 0.378 0.000 1.044 27 Y CB 2.877 41.516 38.460 0.299 0.000 1.245 27 Y HN 0.372 nan 8.280 nan 0.000 0.461 28 V N 4.015 124.225 119.914 0.494 0.000 2.417 28 V HA 0.298 4.485 4.120 0.112 0.000 0.291 28 V C -0.269 176.026 176.094 0.334 0.000 1.024 28 V CA -0.752 61.705 62.300 0.261 0.000 0.861 28 V CB 1.047 32.892 31.823 0.036 0.000 0.985 28 V HN 0.970 nan 8.190 nan 0.000 0.436 29 D N 3.296 123.857 120.400 0.268 0.000 3.574 29 D HA -0.239 4.468 4.640 0.112 0.000 0.153 29 D C 0.517 177.006 176.300 0.314 0.000 0.965 29 D CA 1.753 55.900 54.000 0.245 0.000 1.047 29 D CB -0.271 40.698 40.800 0.281 0.000 0.492 29 D HN 0.719 nan 8.370 nan 0.000 0.492 30 D N 0.579 121.192 120.400 0.354 0.000 2.370 30 D HA 0.121 4.828 4.640 0.112 0.000 0.230 30 D C -0.209 176.533 176.300 0.737 0.000 1.143 30 D CA 0.467 54.742 54.000 0.459 0.000 0.834 30 D CB 0.054 40.986 40.800 0.220 0.000 0.944 30 D HN 0.046 nan 8.370 nan 0.000 0.504 31 T N 0.989 115.944 114.554 0.667 0.000 2.772 31 T HA 0.157 4.574 4.350 0.112 0.000 0.288 31 T C 0.060 174.921 174.700 0.268 0.000 0.994 31 T CA -0.539 61.846 62.100 0.475 0.000 0.951 31 T CB 2.324 71.453 68.868 0.435 0.000 0.933 31 T HN -0.028 nan 8.240 nan 0.000 0.447 32 Q N 2.355 122.074 119.800 -0.135 0.000 2.352 32 Q HA 0.275 4.682 4.340 0.112 0.000 0.260 32 Q C -0.089 175.807 176.000 -0.173 0.000 0.976 32 Q CA 0.029 55.469 55.803 -0.605 0.000 0.881 32 Q CB 0.343 28.647 28.738 -0.724 0.000 1.235 32 Q HN 0.824 nan 8.270 nan 0.000 0.419 33 F N 1.896 121.620 119.950 -0.376 0.000 2.856 33 F HA 0.300 4.890 4.527 0.104 0.000 0.338 33 F C -0.595 175.045 175.800 -0.267 0.000 1.005 33 F CA -0.356 57.387 58.000 -0.428 0.000 1.155 33 F CB 0.290 38.907 39.000 -0.640 0.000 1.010 33 F HN 0.192 nan 8.300 nan 0.000 0.587 34 V N 0.638 120.093 119.914 -0.765 0.000 3.114 34 V HA 0.890 5.077 4.120 0.112 0.000 0.308 34 V C -0.921 175.013 176.094 -0.266 0.000 1.168 34 V CA -1.168 60.896 62.300 -0.392 0.000 1.015 34 V CB 1.945 33.554 31.823 -0.356 0.000 1.050 34 V HN 0.589 nan 8.190 nan 0.000 0.433 35 R N 1.546 121.990 120.500 -0.094 0.000 2.739 35 R HA 0.857 5.264 4.340 0.112 0.000 0.271 35 R C -2.054 174.309 176.300 0.105 0.000 1.010 35 R CA -0.649 55.421 56.100 -0.050 0.000 0.897 35 R CB 2.052 32.293 30.300 -0.098 0.000 1.236 35 R HN 0.906 nan 8.270 nan 0.000 0.466 36 F N 1.411 121.334 119.950 -0.044 0.000 2.573 36 F HA 0.440 5.032 4.527 0.108 0.000 0.316 36 F C -1.706 174.101 175.800 0.011 0.000 1.148 36 F CA -0.706 57.314 58.000 0.034 0.000 0.940 36 F CB 2.319 41.412 39.000 0.155 0.000 1.214 36 F HN 0.754 nan 8.300 nan 0.000 0.448 37 D N 2.820 122.850 120.400 -0.616 0.000 2.492 37 D HA 0.213 4.920 4.640 0.112 0.000 0.248 37 D C 0.730 176.678 176.300 -0.586 0.000 1.101 37 D CA -0.000 53.752 54.000 -0.413 0.000 0.840 37 D CB 2.070 42.728 40.800 -0.236 0.000 1.209 37 D HN 0.508 nan 8.370 nan 0.000 0.524 38 S N 2.747 118.332 115.700 -0.191 0.000 2.402 38 S HA -0.213 4.325 4.470 0.112 0.000 0.233 38 S C 0.954 175.520 174.600 -0.056 0.000 1.030 38 S CA 1.097 59.303 58.200 0.009 0.000 1.003 38 S CB -0.035 63.333 63.200 0.281 0.000 0.813 38 S HN 0.459 nan 8.310 nan 0.000 0.477 39 D N 1.732 122.088 120.400 -0.074 0.000 2.350 39 D HA 0.475 5.182 4.640 0.112 0.000 0.213 39 D C 0.755 177.004 176.300 -0.085 0.000 1.031 39 D CA 0.562 54.532 54.000 -0.050 0.000 0.861 39 D CB 0.217 41.001 40.800 -0.027 0.000 0.926 39 D HN 0.612 nan 8.370 nan 0.000 0.520 40 A N 0.314 123.043 122.820 -0.150 0.000 2.313 40 A HA 0.574 4.962 4.320 0.112 0.000 0.261 40 A C 1.525 179.041 177.584 -0.114 0.000 1.090 40 A CA 0.247 52.198 52.037 -0.143 0.000 0.807 40 A CB 0.686 19.569 19.000 -0.195 0.000 1.055 40 A HN 0.114 nan 8.150 nan 0.000 0.492 41 A N 0.563 123.333 122.820 -0.084 0.000 1.930 41 A HA -0.025 4.362 4.320 0.112 0.000 0.217 41 A C 2.401 179.957 177.584 -0.047 0.000 1.175 41 A CA 2.197 54.201 52.037 -0.055 0.000 0.627 41 A CB -1.094 17.879 19.000 -0.044 0.000 0.815 41 A HN 1.655 nan 8.150 nan 0.000 0.443 42 S N -1.536 114.126 115.700 -0.063 0.000 2.402 42 S HA -0.177 4.360 4.470 0.112 0.000 0.229 42 S C 0.871 175.479 174.600 0.014 0.000 1.021 42 S CA 1.201 59.380 58.200 -0.034 0.000 0.974 42 S CB -0.355 62.813 63.200 -0.053 0.000 0.800 42 S HN 0.541 nan 8.310 nan 0.000 0.484 43 Q N 0.374 120.171 119.800 -0.005 0.000 2.457 43 Q HA -0.152 4.255 4.340 0.112 0.000 0.283 43 Q C -0.500 175.730 176.000 0.384 0.000 1.234 43 Q CA 1.035 56.933 55.803 0.158 0.000 0.877 43 Q CB -1.658 27.182 28.738 0.170 0.000 1.250 43 Q HN 0.755 nan 8.270 nan 0.000 0.481 44 R N -0.603 120.076 120.500 0.300 0.000 2.795 44 R HA 0.574 4.981 4.340 0.112 0.000 0.275 44 R C 0.012 176.576 176.300 0.441 0.000 0.981 44 R CA -1.252 55.048 56.100 0.334 0.000 0.917 44 R CB 1.032 31.417 30.300 0.142 0.000 1.202 44 R HN 0.092 nan 8.270 nan 0.000 0.469 45 M N 1.857 121.707 119.600 0.416 0.000 2.248 45 M HA 0.050 4.598 4.480 0.112 0.000 0.345 45 M C -0.755 175.693 176.300 0.246 0.000 1.243 45 M CA 1.261 56.796 55.300 0.391 0.000 1.090 45 M CB 0.361 33.178 32.600 0.361 0.000 1.683 45 M HN 0.396 nan 8.290 nan 0.000 0.450 46 E N 6.218 126.490 120.200 0.120 0.000 2.266 46 E HA 0.506 4.923 4.350 0.112 0.000 0.268 46 E C -2.567 173.956 176.600 -0.129 0.000 0.879 46 E CA -2.155 54.143 56.400 -0.170 0.000 0.762 46 E CB 1.411 31.019 29.700 -0.154 0.000 1.199 46 E HN 0.465 nan 8.360 nan 0.000 0.422 47 P HA 0.115 nan 4.420 nan 0.000 0.271 47 P C -0.221 176.994 177.300 -0.142 0.000 1.216 47 P CA -0.247 62.807 63.100 -0.076 0.000 0.776 47 P CB 0.974 32.583 31.700 -0.152 0.000 0.881 48 R N 0.542 120.946 120.500 -0.160 0.000 2.549 48 R HA 0.468 4.876 4.340 0.112 0.000 0.361 48 R C 0.105 176.268 176.300 -0.229 0.000 0.969 48 R CA -0.228 55.758 56.100 -0.190 0.000 1.158 48 R CB 0.804 30.981 30.300 -0.204 0.000 1.456 48 R HN 0.548 nan 8.270 nan 0.000 0.540 49 A N 1.141 123.760 122.820 -0.335 0.000 2.454 49 A HA 0.654 5.042 4.320 0.112 0.000 0.302 49 A C -2.193 175.105 177.584 -0.477 0.000 1.079 49 A CA -1.316 50.430 52.037 -0.485 0.000 0.731 49 A CB 1.892 20.358 19.000 -0.890 0.000 1.299 49 A HN -0.195 nan 8.150 nan 0.000 0.413 50 P HA -0.080 nan 4.420 nan 0.000 0.221 50 P C 1.334 178.602 177.300 -0.054 0.000 1.150 50 P CA 1.111 64.137 63.100 -0.124 0.000 0.800 50 P CB -0.088 31.605 31.700 -0.012 0.000 0.787 51 W N -0.793 120.526 121.300 0.032 0.000 2.465 51 W HA 0.060 4.781 4.660 0.103 0.000 0.268 51 W C 1.274 177.821 176.519 0.046 0.000 1.242 51 W CA 0.024 57.386 57.345 0.028 0.000 1.248 51 W CB -1.420 28.040 29.460 -0.001 0.000 1.118 51 W HN -0.099 nan 8.180 nan 0.000 0.587 52 I N 1.613 122.081 120.570 -0.170 0.000 3.226 52 I HA -0.067 4.170 4.170 0.112 0.000 0.277 52 I C 2.206 178.460 176.117 0.228 0.000 1.243 52 I CA 0.977 62.262 61.300 -0.026 0.000 1.459 52 I CB -0.291 37.582 38.000 -0.211 0.000 1.093 52 I HN -0.136 nan 8.210 nan 0.000 0.453 53 E N 0.106 120.409 120.200 0.172 0.000 2.267 53 E HA -0.296 4.121 4.350 0.112 0.000 0.197 53 E C 2.072 178.825 176.600 0.254 0.000 0.998 53 E CA 1.208 57.738 56.400 0.217 0.000 0.830 53 E CB -0.151 29.585 29.700 0.061 0.000 0.751 53 E HN 0.752 nan 8.360 nan 0.000 0.491 54 Q N 1.245 121.164 119.800 0.199 0.000 2.378 54 Q HA -0.055 4.352 4.340 0.112 0.000 0.205 54 Q C 0.862 176.964 176.000 0.170 0.000 0.954 54 Q CA 0.677 56.582 55.803 0.170 0.000 0.901 54 Q CB -0.260 nan 28.738 nan 0.000 0.981 54 Q HN 0.147 nan 8.270 nan 0.000 0.483 55 E N 0.266 120.554 120.200 0.145 0.000 2.398 55 E HA 0.343 4.760 4.350 0.112 0.000 0.263 55 E C 0.435 177.166 176.600 0.218 0.000 1.046 55 E CA 0.441 56.844 56.400 0.006 0.000 0.908 55 E CB 1.047 30.395 29.700 -0.588 0.000 0.963 55 E HN 0.554 nan 8.360 nan 0.000 0.431 56 G N 2.348 111.267 108.800 0.199 0.000 2.563 56 G HA2 0.146 4.173 3.960 0.112 0.000 0.283 56 G HA3 0.146 4.173 3.960 0.112 0.000 0.283 56 G C -1.480 173.652 174.900 0.387 0.000 1.309 56 G CA -0.797 44.467 45.100 0.274 0.000 1.022 56 G HN 0.311 nan 8.290 nan 0.000 0.501 57 P HA -0.150 nan 4.420 nan 0.000 0.218 57 P C 1.317 178.773 177.300 0.260 0.000 1.148 57 P CA 1.476 64.769 63.100 0.321 0.000 0.822 57 P CB 0.258 32.080 31.700 0.203 0.000 0.784 58 E N -0.108 120.215 120.200 0.204 0.000 2.077 58 E HA -0.232 4.185 4.350 0.112 0.000 0.193 58 E C 2.158 178.842 176.600 0.140 0.000 0.989 58 E CA 1.188 57.682 56.400 0.156 0.000 0.800 58 E CB -1.442 28.344 29.700 0.144 0.000 0.746 58 E HN 0.241 nan 8.360 nan 0.000 0.452 59 Y N -0.608 119.696 120.300 0.008 0.000 2.114 59 Y HA -0.186 4.429 4.550 0.109 0.000 0.284 59 Y C 1.808 177.579 175.900 -0.216 0.000 1.143 59 Y CA 2.365 60.373 58.100 -0.154 0.000 1.135 59 Y CB -0.532 37.762 38.460 -0.278 0.000 0.980 59 Y HN 0.113 nan 8.280 nan 0.000 0.499 60 W N 0.667 122.095 121.300 0.214 0.000 2.381 60 W HA -0.129 4.595 4.660 0.106 0.000 0.301 60 W C 2.131 178.646 176.519 -0.006 0.000 1.205 60 W CA 1.017 58.420 57.345 0.096 0.000 1.285 60 W CB -0.401 29.152 29.460 0.154 0.000 1.133 60 W HN 0.053 nan 8.180 nan 0.000 0.521 61 D N -0.447 120.087 120.400 0.225 0.000 2.117 61 D HA -0.136 4.572 4.640 0.112 0.000 0.197 61 D C 2.397 178.703 176.300 0.011 0.000 0.987 61 D CA 1.856 55.924 54.000 0.113 0.000 0.829 61 D CB -1.103 39.756 40.800 0.100 0.000 0.961 61 D HN 0.190 nan 8.370 nan 0.000 0.460 62 G N 0.861 109.628 108.800 -0.055 0.000 2.421 62 G HA2 -0.232 3.795 3.960 0.112 0.000 0.216 62 G HA3 -0.232 3.795 3.960 0.112 0.000 0.216 62 G C 1.506 176.279 174.900 -0.212 0.000 1.171 62 G CA 0.482 45.504 45.100 -0.129 0.000 0.775 62 G HN 0.140 nan 8.290 nan 0.000 0.543 63 E N 0.515 120.512 120.200 -0.339 0.000 2.110 63 E HA -0.083 4.335 4.350 0.112 0.000 0.193 63 E C 2.734 179.235 176.600 -0.166 0.000 0.988 63 E CA 1.247 57.445 56.400 -0.337 0.000 0.804 63 E CB -0.793 28.610 29.700 -0.496 0.000 0.745 63 E HN 0.325 nan 8.360 nan 0.000 0.458 64 T N 1.226 115.746 114.554 -0.056 0.000 2.708 64 T HA -0.161 4.256 4.350 0.112 0.000 0.266 64 T C 1.941 176.567 174.700 -0.124 0.000 1.037 64 T CA 1.475 63.554 62.100 -0.035 0.000 1.146 64 T CB -0.107 68.808 68.868 0.079 0.000 0.865 64 T HN 0.172 nan 8.240 nan 0.000 0.435 65 R N 1.168 121.614 120.500 -0.091 0.000 2.083 65 R HA -0.108 4.299 4.340 0.112 0.000 0.237 65 R C 2.269 178.492 176.300 -0.129 0.000 1.137 65 R CA 1.581 57.623 56.100 -0.097 0.000 0.951 65 R CB -0.099 30.161 30.300 -0.067 0.000 0.851 65 R HN 0.319 nan 8.270 nan 0.000 0.434 66 K N -0.121 120.198 120.400 -0.136 0.000 2.057 66 K HA -0.092 4.295 4.320 0.112 0.000 0.206 66 K C 2.035 178.587 176.600 -0.080 0.000 1.050 66 K CA 1.304 57.530 56.287 -0.101 0.000 0.935 66 K CB -0.218 32.206 32.500 -0.127 0.000 0.715 66 K HN 0.070 nan 8.250 nan 0.000 0.439 67 V N 1.936 121.713 119.914 -0.228 0.000 2.515 67 V HA -0.241 3.946 4.120 0.112 0.000 0.250 67 V C 1.785 177.611 176.094 -0.446 0.000 1.058 67 V CA 1.728 63.846 62.300 -0.304 0.000 1.064 67 V CB -0.201 31.421 31.823 -0.336 0.000 0.675 67 V HN 0.266 nan 8.190 nan 0.000 0.461 68 K N 0.012 120.127 120.400 -0.475 0.000 2.097 68 K HA -0.102 4.285 4.320 0.112 0.000 0.206 68 K C 2.214 178.621 176.600 -0.322 0.000 1.049 68 K CA 1.415 57.447 56.287 -0.425 0.000 0.933 68 K CB -0.383 31.960 32.500 -0.261 0.000 0.717 68 K HN 0.547 nan 8.250 nan 0.000 0.442 69 A N 0.915 123.601 122.820 -0.223 0.000 1.930 69 A HA -0.174 4.214 4.320 0.112 0.000 0.217 69 A C 1.652 179.075 177.584 -0.270 0.000 1.175 69 A CA 1.444 53.360 52.037 -0.201 0.000 0.627 69 A CB -0.659 18.246 19.000 -0.158 0.000 0.815 69 A HN 0.266 nan 8.150 nan 0.000 0.443 70 H N -0.738 118.093 119.070 -0.399 0.000 2.353 70 H HA -0.081 4.544 4.556 0.114 0.000 0.300 70 H C 2.618 177.521 175.328 -0.709 0.000 1.090 70 H CA 1.631 57.379 56.048 -0.500 0.000 1.327 70 H CB -0.209 29.265 29.762 -0.479 0.000 1.383 70 H HN 0.502 nan 8.280 nan 0.000 0.508 71 S N -0.397 114.732 115.700 -0.952 0.000 2.356 71 S HA -0.208 4.329 4.470 0.112 0.000 0.223 71 S C 2.136 176.448 174.600 -0.480 0.000 1.032 71 S CA 1.130 58.547 58.200 -1.305 0.000 1.005 71 S CB -0.052 62.400 63.200 -1.246 0.000 0.867 71 S HN 0.329 nan 8.310 nan 0.000 0.449 72 Q N 0.644 120.247 119.800 -0.327 0.000 2.061 72 Q HA -0.090 4.317 4.340 0.112 0.000 0.204 72 Q C 2.390 178.329 176.000 -0.102 0.000 0.984 72 Q CA 2.050 57.754 55.803 -0.166 0.000 0.846 72 Q CB -1.464 27.186 28.738 -0.147 0.000 0.902 72 Q HN 0.609 nan 8.270 nan 0.000 0.421 73 T N 0.428 114.905 114.554 -0.128 0.000 2.665 73 T HA -0.184 4.233 4.350 0.112 0.000 0.268 73 T C 1.583 176.364 174.700 0.135 0.000 1.035 73 T CA 1.778 63.861 62.100 -0.028 0.000 1.151 73 T CB -0.328 68.490 68.868 -0.084 0.000 0.862 73 T HN 0.337 nan 8.240 nan 0.000 0.438 74 H N 0.962 120.040 119.070 0.014 0.000 2.389 74 H HA 0.135 4.756 4.556 0.109 0.000 0.299 74 H C 2.494 177.860 175.328 0.063 0.000 1.081 74 H CA 0.931 57.045 56.048 0.110 0.000 1.345 74 H CB -0.181 29.714 29.762 0.222 0.000 1.393 74 H HN 0.282 nan 8.280 nan 0.000 0.520 75 R N -0.242 120.342 120.500 0.140 0.000 2.091 75 R HA -0.098 4.309 4.340 0.112 0.000 0.238 75 R C 2.291 178.606 176.300 0.024 0.000 1.136 75 R CA 1.455 57.597 56.100 0.070 0.000 0.959 75 R CB -0.414 29.903 30.300 0.028 0.000 0.856 75 R HN 0.142 nan 8.270 nan 0.000 0.437 76 V N 1.528 121.446 119.914 0.006 0.000 2.295 76 V HA -0.233 3.954 4.120 0.112 0.000 0.246 76 V C 1.642 177.691 176.094 -0.076 0.000 1.049 76 V CA 1.928 64.207 62.300 -0.034 0.000 1.024 76 V CB -0.467 31.335 31.823 -0.034 0.000 0.648 76 V HN 0.247 nan 8.190 nan 0.000 0.447 77 D N 0.187 120.560 120.400 -0.045 0.000 2.123 77 D HA -0.152 4.555 4.640 0.112 0.000 0.196 77 D C 2.149 178.317 176.300 -0.219 0.000 0.992 77 D CA 1.236 55.152 54.000 -0.140 0.000 0.833 77 D CB -0.323 40.459 40.800 -0.031 0.000 0.954 77 D HN 0.332 nan 8.370 nan 0.000 0.455 78 L N 0.542 121.705 121.223 -0.100 0.000 2.012 78 L HA -0.123 4.285 4.340 0.112 0.000 0.210 78 L C 2.588 179.376 176.870 -0.136 0.000 1.073 78 L CA 1.594 56.388 54.840 -0.077 0.000 0.748 78 L CB -0.682 41.404 42.059 0.046 0.000 0.891 78 L HN 0.103 nan 8.230 nan 0.000 0.431 79 G N -1.247 107.483 108.800 -0.116 0.000 2.418 79 G HA2 -0.231 3.797 3.960 0.112 0.000 0.217 79 G HA3 -0.231 3.797 3.960 0.112 0.000 0.217 79 G C 1.560 176.323 174.900 -0.229 0.000 1.158 79 G CA 1.240 46.263 45.100 -0.128 0.000 0.771 79 G HN 0.302 nan 8.290 nan 0.000 0.545 80 T N 1.390 115.745 114.554 -0.332 0.000 2.708 80 T HA -0.059 4.358 4.350 0.112 0.000 0.266 80 T C 2.431 176.649 174.700 -0.803 0.000 1.037 80 T CA 1.053 62.806 62.100 -0.578 0.000 1.146 80 T CB -0.227 68.256 68.868 -0.642 0.000 0.865 80 T HN 0.147 nan 8.240 nan 0.000 0.435 81 L N 0.367 121.167 121.223 -0.706 0.000 2.056 81 L HA -0.019 4.388 4.340 0.112 0.000 0.207 81 L C 2.876 179.557 176.870 -0.314 0.000 1.078 81 L CA 1.155 55.576 54.840 -0.698 0.000 0.749 81 L CB -0.482 40.827 42.059 -1.250 0.000 0.901 81 L HN 0.146 nan 8.230 nan 0.000 0.433 82 R N 0.333 120.673 120.500 -0.268 0.000 2.096 82 R HA -0.194 4.214 4.340 0.112 0.000 0.240 82 R C 2.224 178.497 176.300 -0.046 0.000 1.139 82 R CA 1.834 57.864 56.100 -0.117 0.000 0.952 82 R CB -0.653 29.585 30.300 -0.104 0.000 0.854 82 R HN 0.419 nan 8.270 nan 0.000 0.436 83 G N -0.128 108.613 108.800 -0.098 0.000 2.459 83 G HA2 -0.280 3.748 3.960 0.112 0.000 0.217 83 G HA3 -0.280 3.748 3.960 0.112 0.000 0.217 83 G C 1.087 176.033 174.900 0.078 0.000 1.183 83 G CA 0.822 45.907 45.100 -0.025 0.000 0.776 83 G HN 0.327 nan 8.290 nan 0.000 0.552 84 Y N -0.296 119.888 120.300 -0.193 0.000 2.274 84 Y HA -0.012 4.605 4.550 0.112 0.000 0.290 84 Y C 2.087 177.742 175.900 -0.408 0.000 1.145 84 Y CA 0.106 58.002 58.100 -0.340 0.000 1.203 84 Y CB -0.651 37.505 38.460 -0.507 0.000 0.984 84 Y HN 0.328 nan 8.280 nan 0.000 0.533 85 Y N -0.265 120.106 120.300 0.118 0.000 2.485 85 Y HA 0.135 4.753 4.550 0.113 0.000 0.260 85 Y C 0.362 176.298 175.900 0.060 0.000 1.173 85 Y CA -0.452 57.705 58.100 0.095 0.000 1.252 85 Y CB -0.815 37.728 38.460 0.138 0.000 1.123 85 Y HN 0.165 nan 8.280 nan 0.000 0.524 86 N N 0.289 119.068 118.700 0.131 0.000 2.740 86 N HA -0.237 4.571 4.740 0.112 0.000 0.248 86 N C -0.609 174.958 175.510 0.094 0.000 1.062 86 N CA 0.310 53.411 53.050 0.086 0.000 0.704 86 N CB -1.186 37.343 38.487 0.069 0.000 0.968 86 N HN 0.481 nan 8.380 nan 0.000 0.547 87 Q N 0.274 120.130 119.800 0.093 0.000 2.221 87 Q HA 0.520 4.927 4.340 0.112 0.000 0.242 87 Q C 0.449 176.493 176.000 0.074 0.000 0.940 87 Q CA -0.664 55.192 55.803 0.089 0.000 0.896 87 Q CB 1.185 29.951 28.738 0.046 0.000 1.226 87 Q HN 0.391 nan 8.270 nan 0.000 0.463 88 S N -0.149 115.611 115.700 0.100 0.000 2.645 88 S HA 0.104 4.642 4.470 0.112 0.000 0.266 88 S C 0.529 175.185 174.600 0.094 0.000 1.258 88 S CA -0.525 57.724 58.200 0.082 0.000 0.990 88 S CB 0.901 64.146 63.200 0.076 0.000 0.967 88 S HN 0.674 nan 8.310 nan 0.000 0.556 89 E N 0.379 120.620 120.200 0.069 0.000 2.427 89 E HA 0.000 4.418 4.350 0.112 0.000 0.196 89 E C 2.008 178.655 176.600 0.078 0.000 1.028 89 E CA 0.661 57.102 56.400 0.068 0.000 0.864 89 E CB -0.260 29.466 29.700 0.044 0.000 0.813 89 E HN 0.774 nan 8.360 nan 0.000 0.514 90 A N 1.341 124.206 122.820 0.075 0.000 1.929 90 A HA 0.063 4.451 4.320 0.112 0.000 0.216 90 A C 1.495 179.112 177.584 0.056 0.000 1.176 90 A CA 0.975 53.045 52.037 0.056 0.000 0.628 90 A CB -0.302 18.722 19.000 0.040 0.000 0.816 90 A HN 0.221 nan 8.150 nan 0.000 0.444 91 G N -0.582 108.270 108.800 0.088 0.000 2.448 91 G HA2 0.420 4.447 3.960 0.112 0.000 0.285 91 G HA3 0.420 4.447 3.960 0.112 0.000 0.285 91 G C -0.116 174.775 174.900 -0.016 0.000 1.176 91 G CA 0.338 45.437 45.100 -0.002 0.000 0.852 91 G HN 0.262 nan 8.290 nan 0.000 0.530 92 S N 0.341 115.946 115.700 -0.158 0.000 2.513 92 S HA 0.505 5.043 4.470 0.112 0.000 0.276 92 S C -0.412 173.976 174.600 -0.354 0.000 1.254 92 S CA -0.524 57.607 58.200 -0.116 0.000 1.053 92 S CB 0.213 63.364 63.200 -0.082 0.000 0.958 92 S HN 0.619 nan 8.310 nan 0.000 0.491 93 H N 1.021 120.094 119.070 0.005 0.000 2.894 93 H HA 0.551 5.174 4.556 0.112 0.000 0.368 93 H C -0.619 174.707 175.328 -0.004 0.000 1.181 93 H CA -0.594 55.426 56.048 -0.046 0.000 1.146 93 H CB 2.061 31.844 29.762 0.034 0.000 1.839 93 H HN 0.510 nan 8.280 nan 0.000 0.557 94 T N 1.680 116.265 114.554 0.051 0.000 2.812 94 T HA 0.424 4.841 4.350 0.112 0.000 0.282 94 T C -0.799 173.984 174.700 0.138 0.000 0.990 94 T CA -0.689 61.451 62.100 0.066 0.000 0.960 94 T CB 1.039 69.906 68.868 -0.001 0.000 0.948 94 T HN 0.186 nan 8.240 nan 0.000 0.438 95 V N 4.002 124.000 119.914 0.139 0.000 2.435 95 V HA 0.480 4.667 4.120 0.112 0.000 0.290 95 V C -0.237 175.869 176.094 0.020 0.000 1.030 95 V CA -0.707 61.644 62.300 0.085 0.000 0.881 95 V CB 1.695 33.449 31.823 -0.115 0.000 0.983 95 V HN 0.822 nan 8.190 nan 0.000 0.445 96 Q N 3.426 123.287 119.800 0.103 0.000 2.377 96 Q HA 0.699 5.106 4.340 0.112 0.000 0.271 96 Q C -0.753 175.305 176.000 0.098 0.000 1.077 96 Q CA -0.754 55.140 55.803 0.152 0.000 0.820 96 Q CB 3.166 31.999 28.738 0.159 0.000 1.347 96 Q HN 0.654 nan 8.270 nan 0.000 0.444 97 R N 2.240 122.849 120.500 0.181 0.000 2.621 97 R HA 0.604 5.011 4.340 0.112 0.000 0.284 97 R C -1.708 174.727 176.300 0.224 0.000 0.998 97 R CA -0.554 55.543 56.100 -0.005 0.000 0.895 97 R CB 1.661 31.867 30.300 -0.155 0.000 1.195 97 R HN 0.609 nan 8.270 nan 0.000 0.450 98 M N 4.920 124.575 119.600 0.091 0.000 2.446 98 M HA 0.388 4.936 4.480 0.112 0.000 0.294 98 M C -2.091 174.284 176.300 0.124 0.000 1.158 98 M CA -0.634 54.661 55.300 -0.009 0.000 0.899 98 M CB 1.996 34.551 32.600 -0.075 0.000 1.687 98 M HN 0.733 nan 8.290 nan 0.000 0.455 99 Y N 1.164 121.548 120.300 0.139 0.000 2.609 99 Y HA 0.921 5.544 4.550 0.122 0.000 0.336 99 Y C -0.621 175.465 175.900 0.311 0.000 1.129 99 Y CA -0.420 57.864 58.100 0.306 0.000 1.040 99 Y CB 1.062 39.826 38.460 0.507 0.000 1.310 99 Y HN 0.962 nan 8.280 nan 0.000 0.460 100 G N -0.585 108.613 108.800 0.663 0.000 2.323 100 G HA2 0.495 4.522 3.960 0.112 0.000 0.291 100 G HA3 0.495 4.522 3.960 0.112 0.000 0.291 100 G C -1.723 173.497 174.900 0.533 0.000 1.278 100 G CA -0.412 45.007 45.100 0.532 0.000 0.860 100 G HN 1.680 nan 8.290 nan 0.000 0.504 101 c N -0.771 118.068 118.600 0.398 0.000 2.888 101 c HA 0.865 5.503 4.570 0.112 0.000 0.308 101 c C -1.407 172.830 174.090 0.245 0.000 1.213 101 c CA -1.245 55.300 56.329 0.361 0.000 1.461 101 c CB 1.599 44.306 42.510 0.329 0.000 1.934 101 c HN 0.698 nan 8.230 nan 0.000 0.474 102 D N 1.445 121.938 120.400 0.155 0.000 2.248 102 D HA 0.642 5.349 4.640 0.112 0.000 0.246 102 D C -0.069 176.199 176.300 -0.054 0.000 1.027 102 D CA -0.076 53.958 54.000 0.057 0.000 0.853 102 D CB 2.134 42.969 40.800 0.058 0.000 1.243 102 D HN 0.923 nan 8.370 nan 0.000 0.462 103 V N -1.199 118.709 119.914 -0.009 0.000 2.864 103 V HA 0.960 5.147 4.120 0.112 0.000 0.314 103 V C 0.528 176.636 176.094 0.023 0.000 1.073 103 V CA -0.743 61.558 62.300 0.002 0.000 0.956 103 V CB 1.570 33.412 31.823 0.033 0.000 1.023 103 V HN 0.485 nan 8.190 nan 0.000 0.435 104 G N 1.406 110.236 108.800 0.049 0.000 2.543 104 G HA2 0.413 4.441 3.960 0.112 0.000 0.290 104 G HA3 0.413 4.441 3.960 0.112 0.000 0.290 104 G C 1.016 176.011 174.900 0.160 0.000 1.310 104 G CA 0.039 45.175 45.100 0.060 0.000 1.025 104 G HN 1.573 nan 8.290 nan 0.000 0.502 105 S N -0.560 115.214 115.700 0.124 0.000 2.440 105 S HA -0.175 4.363 4.470 0.112 0.000 0.238 105 S C 1.460 176.188 174.600 0.213 0.000 1.010 105 S CA 1.792 60.096 58.200 0.174 0.000 0.972 105 S CB -0.253 62.993 63.200 0.077 0.000 0.774 105 S HN 0.667 nan 8.310 nan 0.000 0.501 106 D N -1.062 119.439 120.400 0.168 0.000 2.349 106 D HA -0.083 4.624 4.640 0.112 0.000 0.224 106 D C 0.023 176.474 176.300 0.252 0.000 1.029 106 D CA -0.153 53.918 54.000 0.119 0.000 0.879 106 D CB -0.880 39.962 40.800 0.070 0.000 0.906 106 D HN 0.464 nan 8.370 nan 0.000 0.528 107 W N 0.657 121.983 121.300 0.044 0.000 3.520 107 W HA -0.250 4.480 4.660 0.117 0.000 0.305 107 W C -0.140 176.408 176.519 0.047 0.000 1.150 107 W CA -0.389 56.987 57.345 0.052 0.000 0.656 107 W CB -2.486 26.991 29.460 0.028 0.000 2.198 107 W HN 0.093 nan 8.180 nan 0.000 1.417 108 R N 0.093 120.736 120.500 0.238 0.000 2.500 108 R HA 0.448 4.855 4.340 0.112 0.000 0.277 108 R C 0.334 176.733 176.300 0.166 0.000 1.026 108 R CA -1.170 55.040 56.100 0.182 0.000 1.058 108 R CB 0.501 30.885 30.300 0.140 0.000 1.078 108 R HN -0.136 nan 8.270 nan 0.000 0.509 109 F N 2.295 122.274 119.950 0.048 0.000 2.612 109 F HA -0.133 4.461 4.527 0.112 0.000 0.389 109 F C 0.572 176.391 175.800 0.031 0.000 1.055 109 F CA 0.310 58.330 58.000 0.032 0.000 1.232 109 F CB 0.463 39.471 39.000 0.013 0.000 1.044 109 F HN 0.386 nan 8.300 nan 0.000 0.560 110 L N 5.426 126.158 121.223 -0.818 0.000 2.515 110 L HA 0.442 4.850 4.340 0.112 0.000 0.202 110 L C 0.073 176.383 176.870 -0.934 0.000 1.056 110 L CA 0.782 55.244 54.840 -0.631 0.000 0.847 110 L CB -0.223 41.664 42.059 -0.286 0.000 1.131 110 L HN 0.736 nan 8.230 nan 0.000 0.484 111 R N -1.382 118.443 120.500 -1.125 0.000 2.629 111 R HA 0.558 4.966 4.340 0.112 0.000 0.266 111 R C -1.233 174.834 176.300 -0.390 0.000 1.051 111 R CA -0.187 55.495 56.100 -0.696 0.000 0.895 111 R CB 1.433 31.493 30.300 -0.401 0.000 1.246 111 R HN 0.199 nan 8.270 nan 0.000 0.459 112 G N 1.521 110.256 108.800 -0.107 0.000 2.498 112 G HA2 0.675 4.702 3.960 0.112 0.000 0.312 112 G HA3 0.675 4.702 3.960 0.112 0.000 0.312 112 G C -1.907 172.877 174.900 -0.193 0.000 1.230 112 G CA -0.346 44.838 45.100 0.139 0.000 0.968 112 G HN 0.359 nan 8.290 nan 0.000 0.481 113 Y N -1.011 119.456 120.300 0.277 0.000 2.504 113 Y HA 0.602 5.226 4.550 0.124 0.000 0.344 113 Y C -0.437 175.712 175.900 0.414 0.000 1.023 113 Y CA -0.954 57.313 58.100 0.277 0.000 1.020 113 Y CB 2.800 41.391 38.460 0.218 0.000 1.282 113 Y HN 0.826 nan 8.280 nan 0.000 0.454 114 H N 1.301 120.646 119.070 0.458 0.000 3.224 114 H HA 0.550 5.175 4.556 0.115 0.000 0.331 114 H C -1.735 173.923 175.328 0.549 0.000 1.002 114 H CA -0.328 56.024 56.048 0.507 0.000 1.473 114 H CB 1.098 31.124 29.762 0.441 0.000 1.830 114 H HN 0.764 nan 8.280 nan 0.000 0.485 115 Q N 3.476 123.387 119.800 0.186 0.000 2.389 115 Q HA 0.390 4.797 4.340 0.112 0.000 0.277 115 Q C -1.640 174.508 176.000 0.247 0.000 1.082 115 Q CA -0.894 55.105 55.803 0.326 0.000 0.810 115 Q CB 2.961 31.876 28.738 0.296 0.000 1.374 115 Q HN 0.560 nan 8.270 nan 0.000 0.422 116 Y N -0.056 120.429 120.300 0.308 0.000 2.462 116 Y HA 0.787 5.408 4.550 0.117 0.000 0.346 116 Y C -0.725 175.358 175.900 0.306 0.000 0.976 116 Y CA -0.640 57.643 58.100 0.306 0.000 1.044 116 Y CB 2.275 40.954 38.460 0.366 0.000 1.230 116 Y HN 0.682 nan 8.280 nan 0.000 0.455 117 A N 2.710 125.790 122.820 0.434 0.000 2.435 117 A HA 0.671 5.058 4.320 0.112 0.000 0.304 117 A C -2.481 175.308 177.584 0.342 0.000 1.064 117 A CA -0.598 51.649 52.037 0.350 0.000 0.727 117 A CB 1.127 20.264 19.000 0.228 0.000 1.284 117 A HN 0.605 nan 8.150 nan 0.000 0.415 118 Y N 1.296 121.677 120.300 0.134 0.000 2.376 118 Y HA 0.427 5.044 4.550 0.112 0.000 0.340 118 Y C -0.174 175.732 175.900 0.009 0.000 0.965 118 Y CA -1.067 57.044 58.100 0.019 0.000 1.078 118 Y CB 1.227 39.639 38.460 -0.081 0.000 1.193 118 Y HN 0.889 nan 8.280 nan 0.000 0.452 119 D N 4.477 124.616 120.400 -0.436 0.000 2.701 119 D HA -0.195 4.512 4.640 0.112 0.000 0.235 119 D C 1.183 177.397 176.300 -0.143 0.000 1.155 119 D CA 1.979 55.766 54.000 -0.355 0.000 0.649 119 D CB -1.105 39.382 40.800 -0.522 0.000 1.050 119 D HN 1.247 nan 8.370 nan 0.000 0.425 120 G N -0.508 108.265 108.800 -0.044 0.000 2.176 120 G HA2 -0.337 3.690 3.960 0.112 0.000 0.253 120 G HA3 -0.337 3.690 3.960 0.112 0.000 0.253 120 G C 0.204 175.126 174.900 0.036 0.000 0.979 120 G CA 0.797 45.897 45.100 0.000 0.000 0.641 120 G HN 0.719 nan 8.290 nan 0.000 0.530 121 K N 0.254 120.690 120.400 0.060 0.000 2.385 121 K HA 0.619 5.006 4.320 0.112 0.000 0.248 121 K C -1.199 175.509 176.600 0.180 0.000 0.955 121 K CA -1.132 55.215 56.287 0.100 0.000 0.816 121 K CB 1.821 34.365 32.500 0.074 0.000 1.250 121 K HN -0.105 nan 8.250 nan 0.000 0.434 122 D N 1.478 121.986 120.400 0.180 0.000 2.583 122 D HA -0.106 4.602 4.640 0.112 0.000 0.232 122 D C -0.136 176.339 176.300 0.291 0.000 1.128 122 D CA 0.593 54.731 54.000 0.229 0.000 0.859 122 D CB 0.219 41.126 40.800 0.179 0.000 1.169 122 D HN 0.588 nan 8.370 nan 0.000 0.481 123 Y N 2.752 123.179 120.300 0.211 0.000 2.624 123 Y HA 0.382 4.999 4.550 0.111 0.000 0.260 123 Y C 0.231 176.218 175.900 0.145 0.000 1.090 123 Y CA 0.056 58.269 58.100 0.187 0.000 1.347 123 Y CB 0.573 39.151 38.460 0.198 0.000 1.349 123 Y HN 0.424 nan 8.280 nan 0.000 0.502 124 I N 0.864 121.582 120.570 0.247 0.000 2.722 124 I HA 0.677 4.914 4.170 0.112 0.000 0.295 124 I C -1.766 174.634 176.117 0.471 0.000 1.161 124 I CA -1.021 60.383 61.300 0.174 0.000 1.032 124 I CB 2.037 39.973 38.000 -0.106 0.000 1.244 124 I HN 0.219 nan 8.210 nan 0.000 0.421 125 A N 6.322 129.466 122.820 0.540 0.000 2.486 125 A HA 0.641 5.029 4.320 0.112 0.000 0.300 125 A C -1.648 176.336 177.584 0.667 0.000 1.048 125 A CA -0.545 51.856 52.037 0.608 0.000 0.696 125 A CB 1.601 20.837 19.000 0.393 0.000 1.278 125 A HN 0.626 nan 8.150 nan 0.000 0.405 126 L N 2.126 123.672 121.223 0.538 0.000 2.410 126 L HA 0.249 4.656 4.340 0.112 0.000 0.273 126 L C 0.623 177.500 176.870 0.012 0.000 1.144 126 L CA 0.452 55.251 54.840 -0.069 0.000 0.863 126 L CB -0.010 41.945 42.059 -0.174 0.000 1.140 126 L HN 0.701 nan 8.230 nan 0.000 0.463 127 K N 3.565 123.917 120.400 -0.081 0.000 2.234 127 K HA -0.029 4.358 4.320 0.112 0.000 0.251 127 K C 0.878 177.445 176.600 -0.056 0.000 1.011 127 K CA -0.104 56.165 56.287 -0.029 0.000 0.889 127 K CB 0.449 32.927 32.500 -0.035 0.000 1.011 127 K HN 0.682 nan 8.250 nan 0.000 0.505 128 E N 1.334 121.510 120.200 -0.040 0.000 2.268 128 E HA -0.199 4.219 4.350 0.112 0.000 0.195 128 E C 0.932 177.507 176.600 -0.042 0.000 0.995 128 E CA 1.369 57.729 56.400 -0.067 0.000 0.836 128 E CB 0.110 29.770 29.700 -0.066 0.000 0.763 128 E HN 0.560 nan 8.360 nan 0.000 0.491 129 D N 0.243 120.618 120.400 -0.042 0.000 2.348 129 D HA -0.183 4.524 4.640 0.112 0.000 0.216 129 D C 1.180 177.447 176.300 -0.056 0.000 0.970 129 D CA 0.391 54.370 54.000 -0.034 0.000 0.889 129 D CB -0.442 40.337 40.800 -0.035 0.000 0.912 129 D HN 0.355 nan 8.370 nan 0.000 0.524 130 L N -1.764 119.403 121.223 -0.094 0.000 4.179 130 L HA -0.303 4.104 4.340 0.112 0.000 0.418 130 L C 1.068 177.823 176.870 -0.192 0.000 1.168 130 L CA 0.655 55.411 54.840 -0.139 0.000 0.972 130 L CB -1.673 40.346 42.059 -0.066 0.000 2.005 130 L HN 0.176 nan 8.230 nan 0.000 0.935 131 R N -1.154 119.224 120.500 -0.203 0.000 2.513 131 R HA 0.211 4.618 4.340 0.112 0.000 0.245 131 R C 0.666 176.832 176.300 -0.223 0.000 0.908 131 R CA 0.758 56.756 56.100 -0.170 0.000 1.023 131 R CB 0.988 31.237 30.300 -0.085 0.000 1.338 131 R HN 0.478 nan 8.270 nan 0.000 0.575 132 S N -1.182 114.334 115.700 -0.305 0.000 2.704 132 S HA 0.592 5.130 4.470 0.112 0.000 0.296 132 S C -1.404 172.958 174.600 -0.397 0.000 1.138 132 S CA -0.930 57.120 58.200 -0.251 0.000 0.875 132 S CB 1.439 64.604 63.200 -0.059 0.000 1.151 132 S HN 0.187 nan 8.310 nan 0.000 0.500 133 W N 0.118 121.474 121.300 0.094 0.000 2.819 133 W HA 0.556 5.281 4.660 0.109 0.000 0.337 133 W C -0.697 175.870 176.519 0.079 0.000 1.077 133 W CA -0.566 56.851 57.345 0.120 0.000 1.226 133 W CB 2.307 31.846 29.460 0.133 0.000 1.419 133 W HN 0.551 nan 8.180 nan 0.000 0.502 134 T N 2.874 117.646 114.554 0.363 0.000 2.753 134 T HA 0.560 4.977 4.350 0.112 0.000 0.297 134 T C -0.118 174.683 174.700 0.168 0.000 0.981 134 T CA -0.370 61.860 62.100 0.216 0.000 0.956 134 T CB 0.549 69.523 68.868 0.178 0.000 0.936 134 T HN 0.458 nan 8.240 nan 0.000 0.463 135 A N 2.472 125.336 122.820 0.073 0.000 2.260 135 A HA 0.710 5.098 4.320 0.112 0.000 0.308 135 A C 1.385 178.941 177.584 -0.047 0.000 1.254 135 A CA -0.613 51.389 52.037 -0.058 0.000 0.874 135 A CB 0.390 19.327 19.000 -0.104 0.000 1.153 135 A HN 0.940 nan 8.150 nan 0.000 0.527 136 A N 2.410 125.187 122.820 -0.073 0.000 2.015 136 A HA 0.241 4.628 4.320 0.112 0.000 0.219 136 A C 0.802 178.390 177.584 0.007 0.000 1.163 136 A CA 1.843 53.882 52.037 0.004 0.000 0.646 136 A CB -0.349 18.684 19.000 0.055 0.000 0.806 136 A HN 0.941 nan 8.150 nan 0.000 0.448 137 D N -4.917 115.459 120.400 -0.039 0.000 2.825 137 D HA 0.272 4.979 4.640 0.112 0.000 0.327 137 D C 0.411 176.673 176.300 -0.063 0.000 1.277 137 D CA -0.445 53.552 54.000 -0.004 0.000 0.950 137 D CB -0.218 40.636 40.800 0.091 0.000 1.438 137 D HN -0.156 nan 8.370 nan 0.000 0.526 138 M N 0.622 120.193 119.600 -0.048 0.000 2.117 138 M HA 0.153 4.700 4.480 0.112 0.000 0.262 138 M C 1.840 178.023 176.300 -0.195 0.000 1.065 138 M CA 2.537 57.773 55.300 -0.106 0.000 1.114 138 M CB -1.084 31.463 32.600 -0.088 0.000 1.361 138 M HN 0.598 nan 8.290 nan 0.000 0.408 139 A N -0.362 122.332 122.820 -0.209 0.000 1.883 139 A HA -0.016 4.371 4.320 0.112 0.000 0.217 139 A C 2.363 179.780 177.584 -0.279 0.000 1.186 139 A CA 2.227 54.072 52.037 -0.320 0.000 0.624 139 A CB -1.502 17.244 19.000 -0.424 0.000 0.822 139 A HN 0.622 nan 8.150 nan 0.000 0.444 140 A N -0.822 121.759 122.820 -0.398 0.000 2.024 140 A HA -0.221 4.166 4.320 0.112 0.000 0.220 140 A C 2.056 179.390 177.584 -0.418 0.000 1.164 140 A CA 1.670 53.257 52.037 -0.750 0.000 0.643 140 A CB -0.566 17.840 19.000 -0.990 0.000 0.806 140 A HN 0.689 nan 8.150 nan 0.000 0.451 141 Q N -1.010 118.633 119.800 -0.262 0.000 2.170 141 Q HA -0.134 4.273 4.340 0.112 0.000 0.203 141 Q C 2.083 178.007 176.000 -0.126 0.000 0.976 141 Q CA 1.842 57.566 55.803 -0.133 0.000 0.858 141 Q CB -0.377 28.311 28.738 -0.082 0.000 0.907 141 Q HN 0.676 nan 8.270 nan 0.000 0.433 142 T N 0.168 114.559 114.554 -0.271 0.000 2.708 142 T HA -0.133 4.284 4.350 0.112 0.000 0.266 142 T C 1.915 176.478 174.700 -0.227 0.000 1.037 142 T CA 1.687 63.602 62.100 -0.308 0.000 1.146 142 T CB -0.347 68.229 68.868 -0.486 0.000 0.865 142 T HN 0.331 nan 8.240 nan 0.000 0.435 143 T N 1.643 116.029 114.554 -0.281 0.000 2.746 143 T HA -0.092 4.325 4.350 0.112 0.000 0.267 143 T C 1.958 176.283 174.700 -0.624 0.000 1.039 143 T CA 1.283 63.082 62.100 -0.503 0.000 1.142 143 T CB -0.179 68.326 68.868 -0.604 0.000 0.866 143 T HN 0.402 nan 8.240 nan 0.000 0.444 144 K N 0.301 120.433 120.400 -0.446 0.000 2.009 144 K HA -0.206 4.182 4.320 0.112 0.000 0.210 144 K C 2.206 178.727 176.600 -0.132 0.000 1.049 144 K CA 1.528 57.619 56.287 -0.327 0.000 0.929 144 K CB -0.249 32.175 32.500 -0.127 0.000 0.714 144 K HN 0.514 nan 8.250 nan 0.000 0.440 145 H N 0.223 119.198 119.070 -0.159 0.000 2.289 145 H HA -0.182 4.440 4.556 0.112 0.000 0.296 145 H C 2.299 177.587 175.328 -0.066 0.000 1.091 145 H CA 2.072 58.067 56.048 -0.089 0.000 1.274 145 H CB 0.015 29.717 29.762 -0.100 0.000 1.364 145 H HN 0.266 nan 8.280 nan 0.000 0.490 146 K N 0.279 120.702 120.400 0.037 0.000 2.032 146 K HA -0.192 4.195 4.320 0.112 0.000 0.209 146 K C 2.078 178.776 176.600 0.164 0.000 1.048 146 K CA 1.633 57.956 56.287 0.060 0.000 0.927 146 K CB -0.096 32.418 32.500 0.022 0.000 0.712 146 K HN 0.189 nan 8.250 nan 0.000 0.441 147 W N 1.644 122.831 121.300 -0.187 0.000 2.436 147 W HA 0.003 4.729 4.660 0.109 0.000 0.284 147 W C 1.885 178.361 176.519 -0.072 0.000 1.225 147 W CA 0.575 57.795 57.345 -0.208 0.000 1.271 147 W CB -0.527 28.620 29.460 -0.523 0.000 1.114 147 W HN 0.271 nan 8.180 nan 0.000 0.559 148 E N -0.138 120.158 120.200 0.159 0.000 2.077 148 E HA -0.147 4.270 4.350 0.112 0.000 0.193 148 E C 2.312 178.832 176.600 -0.133 0.000 0.989 148 E CA 1.524 57.990 56.400 0.110 0.000 0.800 148 E CB -0.349 29.390 29.700 0.066 0.000 0.746 148 E HN 0.113 nan 8.360 nan 0.000 0.452 149 A N 0.967 123.701 122.820 -0.144 0.000 1.969 149 A HA 0.014 4.402 4.320 0.112 0.000 0.218 149 A C 2.180 179.513 177.584 -0.418 0.000 1.169 149 A CA 1.392 53.278 52.037 -0.251 0.000 0.635 149 A CB -0.215 18.733 19.000 -0.086 0.000 0.810 149 A HN 0.257 nan 8.150 nan 0.000 0.445 150 A N -1.801 120.878 122.820 -0.236 0.000 2.275 150 A HA 0.252 4.639 4.320 0.112 0.000 0.212 150 A C 0.575 178.098 177.584 -0.102 0.000 1.201 150 A CA 0.339 52.288 52.037 -0.147 0.000 0.843 150 A CB -0.561 18.413 19.000 -0.044 0.000 0.873 150 A HN 0.593 nan 8.150 nan 0.000 0.492 151 H N -1.640 117.468 119.070 0.064 0.000 2.713 151 H HA -0.142 4.481 4.556 0.112 0.000 0.311 151 H C 1.222 176.570 175.328 0.034 0.000 1.175 151 H CA 0.667 56.750 56.048 0.060 0.000 1.143 151 H CB -2.187 27.588 29.762 0.023 0.000 1.434 151 H HN 0.303 nan 8.280 nan 0.000 0.418 152 V N -0.097 119.869 119.914 0.086 0.000 2.407 152 V HA -0.270 3.917 4.120 0.112 0.000 0.248 152 V C 2.675 178.810 176.094 0.068 0.000 1.055 152 V CA 2.083 64.356 62.300 -0.046 0.000 1.049 152 V CB -0.632 30.962 31.823 -0.381 0.000 0.662 152 V HN 0.710 nan 8.190 nan 0.000 0.455 153 A N -0.113 122.859 122.820 0.254 0.000 1.940 153 A HA -0.257 4.130 4.320 0.112 0.000 0.219 153 A C 2.127 179.693 177.584 -0.029 0.000 1.176 153 A CA 2.025 54.082 52.037 0.035 0.000 0.631 153 A CB -0.470 18.453 19.000 -0.129 0.000 0.814 153 A HN 0.561 nan 8.150 nan 0.000 0.446 154 E N -0.030 120.185 120.200 0.025 0.000 2.051 154 E HA -0.210 4.207 4.350 0.112 0.000 0.192 154 E C 2.276 178.860 176.600 -0.027 0.000 0.991 154 E CA 1.739 58.136 56.400 -0.006 0.000 0.799 154 E CB -0.259 29.451 29.700 0.016 0.000 0.748 154 E HN 0.772 nan 8.360 nan 0.000 0.449 155 Q N -0.082 119.699 119.800 -0.031 0.000 2.084 155 Q HA -0.108 4.299 4.340 0.112 0.000 0.202 155 Q C 2.294 178.259 176.000 -0.058 0.000 0.978 155 Q CA 0.977 56.748 55.803 -0.054 0.000 0.844 155 Q CB -0.129 28.556 28.738 -0.089 0.000 0.898 155 Q HN 0.282 nan 8.270 nan 0.000 0.426 156 L N 0.255 121.423 121.223 -0.091 0.000 2.056 156 L HA -0.186 4.221 4.340 0.112 0.000 0.207 156 L C 2.686 179.560 176.870 0.007 0.000 1.078 156 L CA 1.147 55.943 54.840 -0.073 0.000 0.749 156 L CB -0.331 41.636 42.059 -0.154 0.000 0.901 156 L HN 0.178 nan 8.230 nan 0.000 0.433 157 R N 0.172 120.645 120.500 -0.045 0.000 2.083 157 R HA -0.223 4.184 4.340 0.112 0.000 0.237 157 R C 2.292 178.544 176.300 -0.079 0.000 1.137 157 R CA 1.662 57.720 56.100 -0.071 0.000 0.951 157 R CB -0.292 29.952 30.300 -0.094 0.000 0.851 157 R HN 0.361 nan 8.270 nan 0.000 0.434 158 A N -0.151 122.644 122.820 -0.042 0.000 1.933 158 A HA -0.220 4.168 4.320 0.112 0.000 0.218 158 A C 2.015 179.608 177.584 0.015 0.000 1.175 158 A CA 1.408 53.425 52.037 -0.034 0.000 0.628 158 A CB -0.842 18.151 19.000 -0.012 0.000 0.814 158 A HN 0.651 nan 8.150 nan 0.000 0.444 159 Y N 0.498 120.766 120.300 -0.054 0.000 2.133 159 Y HA -0.122 4.493 4.550 0.109 0.000 0.287 159 Y C 1.920 177.840 175.900 0.034 0.000 1.134 159 Y CA 1.890 59.989 58.100 -0.001 0.000 1.133 159 Y CB -0.356 38.090 38.460 -0.023 0.000 0.987 159 Y HN 0.193 nan 8.280 nan 0.000 0.502 160 L N 0.085 121.303 121.223 -0.008 0.000 2.083 160 L HA -0.185 4.222 4.340 0.112 0.000 0.209 160 L C 2.146 178.911 176.870 -0.176 0.000 1.083 160 L CA 1.777 56.599 54.840 -0.031 0.000 0.752 160 L CB -0.475 41.690 42.059 0.176 0.000 0.899 160 L HN 0.267 nan 8.230 nan 0.000 0.433 161 E N -0.670 119.279 120.200 -0.419 0.000 2.435 161 E HA -0.003 4.414 4.350 0.112 0.000 0.195 161 E C 1.564 177.956 176.600 -0.347 0.000 1.029 161 E CA 0.481 56.416 56.400 -0.775 0.000 0.865 161 E CB 0.266 29.477 29.700 -0.815 0.000 0.833 161 E HN 0.542 nan 8.360 nan 0.000 0.510 162 G N 0.331 109.007 108.800 -0.206 0.000 2.474 162 G HA2 -0.127 3.900 3.960 0.112 0.000 0.205 162 G HA3 -0.127 3.900 3.960 0.112 0.000 0.205 162 G C 1.334 176.191 174.900 -0.071 0.000 1.934 162 G CA 0.558 45.593 45.100 -0.108 0.000 0.713 162 G HN 0.196 nan 8.290 nan 0.000 0.773 163 T N -0.731 113.806 114.554 -0.028 0.000 2.759 163 T HA -0.221 4.196 4.350 0.112 0.000 0.269 163 T C 2.310 177.052 174.700 0.070 0.000 1.042 163 T CA 2.378 64.545 62.100 0.113 0.000 1.140 163 T CB -0.945 68.115 68.868 0.319 0.000 0.864 163 T HN 0.331 nan 8.240 nan 0.000 0.455 164 c N 1.381 119.761 118.600 -0.366 0.000 2.393 164 c HA -0.067 4.570 4.570 0.112 0.000 0.276 164 c C 2.893 176.997 174.090 0.024 0.000 1.215 164 c CA 1.502 57.663 56.329 -0.281 0.000 1.743 164 c CB -1.410 40.844 42.510 -0.427 0.000 2.044 164 c HN 0.671 nan 8.230 nan 0.000 0.464 165 V N -0.741 119.181 119.914 0.013 0.000 2.591 165 V HA -0.071 4.116 4.120 0.112 0.000 0.249 165 V C 2.150 178.232 176.094 -0.020 0.000 1.053 165 V CA 2.195 64.523 62.300 0.046 0.000 1.068 165 V CB -1.109 30.788 31.823 0.123 0.000 0.689 165 V HN 0.610 nan 8.190 nan 0.000 0.462 166 E N -0.112 120.060 120.200 -0.047 0.000 2.077 166 E HA -0.196 4.221 4.350 0.112 0.000 0.193 166 E C 1.862 178.290 176.600 -0.286 0.000 0.989 166 E CA 1.974 58.279 56.400 -0.160 0.000 0.800 166 E CB -0.302 29.280 29.700 -0.195 0.000 0.746 166 E HN 0.772 nan 8.360 nan 0.000 0.452 167 W N 0.760 121.937 121.300 -0.204 0.000 2.388 167 W HA -0.098 4.629 4.660 0.112 0.000 0.294 167 W C 2.196 178.330 176.519 -0.641 0.000 1.212 167 W CA 0.174 57.260 57.345 -0.433 0.000 1.271 167 W CB -0.404 28.896 29.460 -0.267 0.000 1.126 167 W HN 0.113 nan 8.180 nan 0.000 0.535 168 L N 1.196 122.358 121.223 -0.103 0.000 2.012 168 L HA -0.185 4.223 4.340 0.112 0.000 0.210 168 L C 2.301 178.984 176.870 -0.312 0.000 1.073 168 L CA 1.956 56.718 54.840 -0.129 0.000 0.748 168 L CB -0.881 41.144 42.059 -0.056 0.000 0.891 168 L HN -0.056 nan 8.230 nan 0.000 0.431 169 R N -0.835 119.483 120.500 -0.304 0.000 2.081 169 R HA -0.179 4.228 4.340 0.112 0.000 0.235 169 R C 2.433 178.576 176.300 -0.262 0.000 1.131 169 R CA 1.543 57.440 56.100 -0.338 0.000 0.960 169 R CB -0.477 29.767 30.300 -0.094 0.000 0.856 169 R HN 0.421 nan 8.270 nan 0.000 0.436 170 R N 0.289 120.609 120.500 -0.300 0.000 2.083 170 R HA -0.202 4.206 4.340 0.112 0.000 0.237 170 R C 1.839 178.037 176.300 -0.171 0.000 1.137 170 R CA 1.753 57.687 56.100 -0.276 0.000 0.951 170 R CB -0.307 29.722 30.300 -0.453 0.000 0.851 170 R HN 0.179 nan 8.270 nan 0.000 0.434 171 Y N 0.965 121.162 120.300 -0.172 0.000 2.181 171 Y HA -0.168 4.452 4.550 0.116 0.000 0.288 171 Y C 2.215 177.747 175.900 -0.613 0.000 1.146 171 Y CA 0.919 58.804 58.100 -0.358 0.000 1.164 171 Y CB -0.727 37.491 38.460 -0.403 0.000 0.982 171 Y HN 0.067 nan 8.280 nan 0.000 0.515 172 L N 0.188 121.163 121.223 -0.413 0.000 2.042 172 L HA -0.238 4.169 4.340 0.112 0.000 0.210 172 L C 2.517 179.224 176.870 -0.272 0.000 1.076 172 L CA 2.086 56.618 54.840 -0.513 0.000 0.749 172 L CB -0.630 40.918 42.059 -0.852 0.000 0.893 172 L HN 0.367 nan 8.230 nan 0.000 0.432 173 E N 0.026 120.148 120.200 -0.131 0.000 2.046 173 E HA -0.216 4.201 4.350 0.112 0.000 0.190 173 E C 1.597 178.160 176.600 -0.062 0.000 0.982 173 E CA 1.580 57.971 56.400 -0.015 0.000 0.800 173 E CB -0.539 29.184 29.700 0.039 0.000 0.756 173 E HN 0.591 nan 8.360 nan 0.000 0.449 174 N N 0.646 119.302 118.700 -0.073 0.000 2.309 174 N HA -0.045 4.762 4.740 0.112 0.000 0.182 174 N C 1.328 176.804 175.510 -0.056 0.000 1.018 174 N CA 0.760 53.806 53.050 -0.005 0.000 0.876 174 N CB 0.033 38.585 38.487 0.109 0.000 0.972 174 N HN 0.283 nan 8.380 nan 0.000 0.434 175 G N 0.516 109.098 108.800 -0.364 0.000 3.805 175 G HA2 0.031 4.058 3.960 0.112 0.000 0.290 175 G HA3 0.031 4.058 3.960 0.112 0.000 0.290 175 G C 0.875 175.521 174.900 -0.423 0.000 1.077 175 G CA -0.401 44.310 45.100 -0.649 0.000 0.852 175 G HN 0.091 nan 8.290 nan 0.000 0.531 176 K N 0.506 120.783 120.400 -0.205 0.000 2.089 176 K HA -0.201 4.186 4.320 0.112 0.000 0.210 176 K C 2.543 179.110 176.600 -0.054 0.000 1.048 176 K CA 2.082 58.310 56.287 -0.099 0.000 0.926 176 K CB -0.009 32.477 32.500 -0.023 0.000 0.714 176 K HN 0.355 nan 8.250 nan 0.000 0.448 177 E N 0.023 120.204 120.200 -0.031 0.000 2.085 177 E HA -0.177 4.241 4.350 0.112 0.000 0.194 177 E C 1.867 178.464 176.600 -0.004 0.000 0.994 177 E CA 2.087 58.490 56.400 0.005 0.000 0.801 177 E CB -1.125 nan 29.700 nan 0.000 0.743 177 E HN 0.558 nan 8.360 nan 0.000 0.453 178 T N -0.447 114.087 114.554 -0.033 0.000 3.009 178 T HA 0.240 4.657 4.350 0.112 0.000 0.258 178 T C 1.972 176.614 174.700 -0.096 0.000 1.063 178 T CA 0.995 63.078 62.100 -0.027 0.000 1.139 178 T CB 0.054 69.026 68.868 0.173 0.000 0.890 178 T HN 0.312 nan 8.240 nan 0.000 0.471 179 L N -0.038 121.105 121.223 -0.134 0.000 2.537 179 L HA 0.283 4.690 4.340 0.112 0.000 0.224 179 L C 1.964 178.894 176.870 0.101 0.000 1.065 179 L CA 0.438 55.244 54.840 -0.057 0.000 0.860 179 L CB -0.013 41.862 42.059 -0.308 0.000 1.086 179 L HN 0.067 nan 8.230 nan 0.000 0.482 180 Q N 1.086 120.923 119.800 0.061 0.000 2.222 180 Q HA 0.088 4.495 4.340 0.112 0.000 0.206 180 Q C 0.257 176.366 176.000 0.183 0.000 0.877 180 Q CA -0.173 55.732 55.803 0.170 0.000 0.958 180 Q CB 0.420 29.241 28.738 0.139 0.000 1.075 180 Q HN 0.385 nan 8.270 nan 0.000 0.483 181 R N 0.353 120.960 120.500 0.179 0.000 2.573 181 R HA 0.455 4.862 4.340 0.112 0.000 0.272 181 R C -0.465 176.007 176.300 0.287 0.000 1.009 181 R CA -0.274 55.933 56.100 0.178 0.000 1.059 181 R CB 1.012 31.377 30.300 0.110 0.000 1.112 181 R HN -0.147 nan 8.270 nan 0.000 0.517 182 T N -0.846 113.863 114.554 0.259 0.000 2.876 182 T HA 0.348 4.765 4.350 0.112 0.000 0.289 182 T C -1.016 173.869 174.700 0.309 0.000 1.014 182 T CA -1.057 61.248 62.100 0.342 0.000 0.986 182 T CB 1.758 70.789 68.868 0.272 0.000 1.021 182 T HN 0.534 nan 8.240 nan 0.000 0.458 183 D N 1.943 122.574 120.400 0.385 0.000 2.414 183 D HA 0.553 5.260 4.640 0.112 0.000 0.232 183 D C 0.120 176.572 176.300 0.255 0.000 1.070 183 D CA -0.209 53.958 54.000 0.278 0.000 0.839 183 D CB 1.541 42.501 40.800 0.266 0.000 1.079 183 D HN 0.921 nan 8.370 nan 0.000 0.521 184 A N 3.954 126.882 122.820 0.179 0.000 2.407 184 A HA 0.447 4.834 4.320 0.112 0.000 0.248 184 A C -2.127 175.483 177.584 0.043 0.000 1.082 184 A CA -0.938 51.159 52.037 0.100 0.000 0.785 184 A CB -0.080 18.988 19.000 0.113 0.000 1.020 184 A HN 0.310 nan 8.150 nan 0.000 0.489 185 P HA 0.157 nan 4.420 nan 0.000 0.271 185 P C -0.912 176.452 177.300 0.107 0.000 1.216 185 P CA 0.070 63.211 63.100 0.068 0.000 0.771 185 P CB 0.423 32.058 31.700 -0.108 0.000 0.864 186 K N 1.713 122.210 120.400 0.162 0.000 2.258 186 K HA 0.367 4.754 4.320 0.112 0.000 0.284 186 K C 0.617 177.339 176.600 0.203 0.000 1.051 186 K CA -0.280 56.093 56.287 0.143 0.000 0.923 186 K CB 0.432 33.004 32.500 0.119 0.000 1.046 186 K HN 0.485 nan 8.250 nan 0.000 0.474 187 T N 0.280 114.942 114.554 0.179 0.000 2.885 187 T HA 0.477 4.894 4.350 0.112 0.000 0.285 187 T C -0.470 174.407 174.700 0.294 0.000 1.019 187 T CA -0.914 61.320 62.100 0.223 0.000 1.010 187 T CB 1.341 70.281 68.868 0.121 0.000 1.022 187 T HN 0.786 nan 8.240 nan 0.000 0.466 188 H N 1.181 120.370 119.070 0.199 0.000 2.960 188 H HA 0.665 5.287 4.556 0.110 0.000 0.323 188 H C -1.897 173.625 175.328 0.325 0.000 1.326 188 H CA -1.391 54.771 56.048 0.189 0.000 1.124 188 H CB 1.781 31.602 29.762 0.098 0.000 1.853 188 H HN 0.774 nan 8.280 nan 0.000 0.536 189 M N 1.788 121.559 119.600 0.286 0.000 2.457 189 M HA 0.401 4.948 4.480 0.112 0.000 0.300 189 M C -1.178 175.420 176.300 0.496 0.000 1.141 189 M CA -0.481 55.041 55.300 0.371 0.000 0.901 189 M CB 2.384 35.303 32.600 0.531 0.000 1.687 189 M HN 0.946 nan 8.290 nan 0.000 0.449 190 T N -0.614 114.149 114.554 0.349 0.000 2.908 190 T HA 0.536 4.953 4.350 0.112 0.000 0.290 190 T C -1.215 173.443 174.700 -0.071 0.000 1.034 190 T CA -0.659 61.588 62.100 0.246 0.000 1.010 190 T CB 1.673 70.668 68.868 0.212 0.000 1.068 190 T HN 0.773 nan 8.240 nan 0.000 0.481 191 H N 0.201 119.050 119.070 -0.368 0.000 2.689 191 H HA 0.535 5.158 4.556 0.112 0.000 0.346 191 H C -1.318 173.817 175.328 -0.322 0.000 1.037 191 H CA -0.079 55.583 56.048 -0.643 0.000 1.234 191 H CB 1.177 30.106 29.762 -1.389 0.000 1.572 191 H HN 1.196 nan 8.280 nan 0.000 0.524 192 H N 1.527 120.292 119.070 -0.508 0.000 3.096 192 H HA 0.698 5.321 4.556 0.112 0.000 0.335 192 H C -0.841 174.278 175.328 -0.348 0.000 0.990 192 H CA -0.264 55.620 56.048 -0.273 0.000 1.393 192 H CB 1.059 nan 29.762 nan 0.000 1.742 192 H HN 0.915 nan 8.280 nan 0.000 0.501 193 A N 2.060 124.759 122.820 -0.201 0.000 2.454 193 A HA 0.473 4.860 4.320 0.112 0.000 0.260 193 A C 1.228 178.730 177.584 -0.136 0.000 1.106 193 A CA 0.496 52.434 52.037 -0.164 0.000 0.780 193 A CB -0.306 18.664 19.000 -0.049 0.000 1.044 193 A HN 1.301 nan 8.150 nan 0.000 0.498 194 V N 1.856 121.678 119.914 -0.154 0.000 3.644 194 V HA 0.163 4.350 4.120 0.112 0.000 0.267 194 V C 0.952 177.009 176.094 -0.061 0.000 1.277 194 V CA 1.054 63.286 62.300 -0.114 0.000 1.096 194 V CB -1.668 30.069 31.823 -0.143 0.000 0.828 194 V HN 1.093 nan 8.190 nan 0.000 0.446 195 S N 0.075 115.751 115.700 -0.041 0.000 2.724 195 S HA 0.244 4.781 4.470 0.112 0.000 0.278 195 S C 0.161 174.799 174.600 0.062 0.000 1.190 195 S CA 0.101 58.324 58.200 0.038 0.000 0.860 195 S CB 1.218 64.494 63.200 0.127 0.000 1.206 195 S HN 0.237 nan 8.310 nan 0.000 0.507 196 D N 0.120 120.586 120.400 0.110 0.000 2.310 196 D HA -0.091 4.617 4.640 0.112 0.000 0.212 196 D C 1.149 177.541 176.300 0.153 0.000 0.965 196 D CA 1.683 55.739 54.000 0.093 0.000 0.879 196 D CB -0.421 40.408 40.800 0.048 0.000 0.921 196 D HN 0.784 nan 8.370 nan 0.000 0.510 197 H N -1.515 117.538 119.070 -0.027 0.000 3.078 197 H HA 0.440 5.064 4.556 0.113 0.000 0.263 197 H C -0.536 174.767 175.328 -0.043 0.000 1.177 197 H CA -0.496 55.537 56.048 -0.025 0.000 1.128 197 H CB -0.139 29.612 29.762 -0.017 0.000 1.623 197 H HN 0.103 nan 8.280 nan 0.000 0.592 198 E N 0.450 120.491 120.200 -0.266 0.000 2.383 198 E HA 0.742 5.159 4.350 0.112 0.000 0.275 198 E C -1.322 175.123 176.600 -0.258 0.000 0.918 198 E CA -1.149 55.055 56.400 -0.327 0.000 0.764 198 E CB 2.867 32.312 29.700 -0.426 0.000 1.252 198 E HN 0.339 nan 8.360 nan 0.000 0.449 199 A N 1.132 123.752 122.820 -0.333 0.000 2.475 199 A HA 0.638 5.025 4.320 0.112 0.000 0.301 199 A C -0.793 176.462 177.584 -0.547 0.000 1.059 199 A CA -0.650 51.096 52.037 -0.485 0.000 0.710 199 A CB 1.855 20.445 19.000 -0.685 0.000 1.288 199 A HN 0.411 nan 8.150 nan 0.000 0.408 200 T N 2.362 116.578 114.554 -0.563 0.000 2.743 200 T HA 0.493 4.910 4.350 0.112 0.000 0.293 200 T C -0.266 174.083 174.700 -0.585 0.000 0.945 200 T CA 0.123 61.921 62.100 -0.504 0.000 1.030 200 T CB 0.012 68.657 68.868 -0.372 0.000 0.912 200 T HN 0.407 nan 8.240 nan 0.000 0.483 201 L N 3.974 124.846 121.223 -0.586 0.000 2.272 201 L HA 0.547 4.954 4.340 0.112 0.000 0.289 201 L C 0.482 177.213 176.870 -0.232 0.000 1.032 201 L CA -0.667 53.906 54.840 -0.446 0.000 0.810 201 L CB 1.170 42.881 42.059 -0.579 0.000 1.205 201 L HN 0.417 nan 8.230 nan 0.000 0.422 202 R N 3.031 123.510 120.500 -0.035 0.000 2.393 202 R HA 0.421 4.828 4.340 0.112 0.000 0.315 202 R C -1.273 175.145 176.300 0.196 0.000 0.952 202 R CA -0.434 55.663 56.100 -0.006 0.000 0.842 202 R CB 1.528 31.638 30.300 -0.317 0.000 1.163 202 R HN 0.681 nan 8.270 nan 0.000 0.450 203 c N 6.517 125.290 118.600 0.288 0.000 2.273 203 c HA 0.563 5.200 4.570 0.112 0.000 0.328 203 c C -1.048 173.074 174.090 0.053 0.000 1.275 203 c CA -0.624 55.800 56.329 0.159 0.000 1.704 203 c CB -0.478 41.971 42.510 -0.101 0.000 2.326 203 c HN 0.916 nan 8.230 nan 0.000 0.517 204 W N 4.215 125.497 121.300 -0.030 0.000 2.551 204 W HA 0.629 5.352 4.660 0.105 0.000 0.330 204 W C -0.078 176.506 176.519 0.109 0.000 1.063 204 W CA -0.375 56.995 57.345 0.043 0.000 1.222 204 W CB 1.661 31.002 29.460 -0.199 0.000 1.349 204 W HN 0.912 nan 8.180 nan 0.000 0.536 205 A N 4.641 127.744 122.820 0.472 0.000 2.332 205 A HA 0.857 5.244 4.320 0.112 0.000 0.300 205 A C -1.405 176.566 177.584 0.646 0.000 1.153 205 A CA -0.549 51.735 52.037 0.411 0.000 0.764 205 A CB 0.546 19.630 19.000 0.139 0.000 1.174 205 A HN 0.680 nan 8.150 nan 0.000 0.467 206 L N 1.325 122.863 121.223 0.525 0.000 2.354 206 L HA 0.646 5.053 4.340 0.112 0.000 0.264 206 L C 1.003 178.038 176.870 0.275 0.000 1.008 206 L CA -0.704 54.369 54.840 0.388 0.000 0.819 206 L CB 2.005 44.230 42.059 0.278 0.000 1.339 206 L HN 0.954 nan 8.230 nan 0.000 0.420 207 S N 1.268 117.018 115.700 0.084 0.000 3.698 207 S HA -0.207 4.330 4.470 0.112 0.000 0.338 207 S C -0.306 174.365 174.600 0.117 0.000 1.089 207 S CA 0.801 59.027 58.200 0.045 0.000 0.991 207 S CB -1.293 61.947 63.200 0.066 0.000 0.909 207 S HN 0.508 nan 8.310 nan 0.000 0.485 208 F N -0.398 119.626 119.950 0.124 0.000 2.483 208 F HA 0.849 5.450 4.527 0.124 0.000 0.329 208 F C -0.553 175.460 175.800 0.355 0.000 1.064 208 F CA -1.363 56.681 58.000 0.074 0.000 0.986 208 F CB 0.671 39.496 39.000 -0.291 0.000 1.218 208 F HN 0.158 nan 8.300 nan 0.000 0.484 209 Y N 2.413 123.009 120.300 0.492 0.000 2.480 209 Y HA 0.447 5.054 4.550 0.095 0.000 0.329 209 Y C -2.941 173.279 175.900 0.534 0.000 1.127 209 Y CA -2.235 56.170 58.100 0.510 0.000 1.037 209 Y CB 2.260 40.926 38.460 0.342 0.000 1.320 209 Y HN 0.532 nan 8.280 nan 0.000 0.446 210 P HA 0.191 nan 4.420 nan 0.000 0.277 210 P C -0.051 177.187 177.300 -0.103 0.000 1.276 210 P CA 0.485 63.136 63.100 -0.748 0.000 0.788 210 P CB 0.931 32.255 31.700 -0.627 0.000 1.114 211 A N -0.761 121.764 122.820 -0.492 0.000 2.015 211 A HA -0.129 4.258 4.320 0.112 0.000 0.219 211 A C 1.148 178.711 177.584 -0.036 0.000 1.163 211 A CA 1.116 52.801 52.037 -0.585 0.000 0.646 211 A CB -1.167 17.005 19.000 -1.381 0.000 0.806 211 A HN 0.614 nan 8.150 nan 0.000 0.448 212 E N -0.049 120.078 120.200 -0.121 0.000 2.415 212 E HA 0.375 4.792 4.350 0.112 0.000 0.260 212 E C -0.539 176.025 176.600 -0.059 0.000 1.016 212 E CA 0.420 56.755 56.400 -0.108 0.000 0.924 212 E CB -0.041 29.558 29.700 -0.168 0.000 0.961 212 E HN 0.419 nan 8.360 nan 0.000 0.459 213 I N 3.053 123.579 120.570 -0.074 0.000 2.908 213 I HA 0.352 4.589 4.170 0.112 0.000 0.300 213 I C -1.352 174.699 176.117 -0.111 0.000 1.385 213 I CA -0.420 60.804 61.300 -0.127 0.000 1.004 213 I CB 2.332 40.097 38.000 -0.391 0.000 1.309 213 I HN 0.458 nan 8.210 nan 0.000 0.449 214 T N 6.679 121.170 114.554 -0.105 0.000 2.809 214 T HA 0.575 4.992 4.350 0.112 0.000 0.284 214 T C -1.133 173.519 174.700 -0.080 0.000 0.992 214 T CA -0.299 61.754 62.100 -0.079 0.000 0.957 214 T CB 1.276 70.107 68.868 -0.061 0.000 0.942 214 T HN 0.286 nan 8.240 nan 0.000 0.439 215 L N 4.557 125.737 121.223 -0.073 0.000 2.372 215 L HA 0.729 5.136 4.340 0.112 0.000 0.274 215 L C -0.054 176.784 176.870 -0.054 0.000 0.988 215 L CA 0.000 54.791 54.840 -0.082 0.000 0.833 215 L CB 1.508 43.520 42.059 -0.079 0.000 1.236 215 L HN 0.871 nan 8.230 nan 0.000 0.410 216 T N -0.371 114.144 114.554 -0.066 0.000 2.896 216 T HA 0.602 5.019 4.350 0.112 0.000 0.297 216 T C -1.097 173.594 174.700 -0.015 0.000 1.108 216 T CA -0.690 61.414 62.100 0.007 0.000 1.004 216 T CB 1.004 69.883 68.868 0.019 0.000 1.159 216 T HN 0.394 nan 8.240 nan 0.000 0.499 217 W N 0.844 122.226 121.300 0.136 0.000 2.551 217 W HA 0.614 5.341 4.660 0.110 0.000 0.330 217 W C 0.200 176.825 176.519 0.176 0.000 1.063 217 W CA -0.557 56.908 57.345 0.200 0.000 1.222 217 W CB 1.825 31.398 29.460 0.189 0.000 1.349 217 W HN 0.654 nan 8.180 nan 0.000 0.536 218 Q N 2.294 122.398 119.800 0.507 0.000 2.345 218 Q HA 0.507 4.914 4.340 0.112 0.000 0.268 218 Q C -0.732 175.392 176.000 0.207 0.000 1.054 218 Q CA -1.272 54.694 55.803 0.273 0.000 0.835 218 Q CB 2.868 31.707 28.738 0.167 0.000 1.339 218 Q HN 0.355 nan 8.270 nan 0.000 0.447 219 R N 1.790 122.281 120.500 -0.015 0.000 2.360 219 R HA 0.151 4.558 4.340 0.112 0.000 0.318 219 R C -1.079 175.126 176.300 -0.158 0.000 0.950 219 R CA -0.193 55.721 56.100 -0.309 0.000 0.837 219 R CB 0.612 30.592 30.300 -0.533 0.000 1.165 219 R HN 0.645 nan 8.270 nan 0.000 0.458 220 D N 3.560 123.884 120.400 -0.125 0.000 2.751 220 D HA -0.188 4.519 4.640 0.112 0.000 0.233 220 D C 0.797 177.089 176.300 -0.014 0.000 1.149 220 D CA 1.989 55.959 54.000 -0.050 0.000 0.682 220 D CB -1.012 39.752 40.800 -0.060 0.000 1.068 220 D HN 1.064 nan 8.370 nan 0.000 0.429 221 G N -0.675 108.136 108.800 0.018 0.000 2.184 221 G HA2 -0.361 3.667 3.960 0.112 0.000 0.264 221 G HA3 -0.361 3.667 3.960 0.112 0.000 0.264 221 G C 0.060 174.951 174.900 -0.014 0.000 0.975 221 G CA 0.556 45.667 45.100 0.018 0.000 0.642 221 G HN 0.512 nan 8.290 nan 0.000 0.536 222 E N 1.447 121.638 120.200 -0.015 0.000 2.197 222 E HA 0.498 4.915 4.350 0.112 0.000 0.281 222 E C 0.492 177.093 176.600 0.002 0.000 0.995 222 E CA 0.130 56.520 56.400 -0.017 0.000 0.808 222 E CB 0.765 30.453 29.700 -0.019 0.000 1.093 222 E HN 0.499 nan 8.360 nan 0.000 0.394 223 D N 2.788 123.186 120.400 -0.004 0.000 2.488 223 D HA -0.041 4.667 4.640 0.112 0.000 0.238 223 D C 0.305 176.638 176.300 0.055 0.000 1.138 223 D CA 0.007 54.019 54.000 0.021 0.000 0.873 223 D CB 0.388 nan 40.800 nan 0.000 1.183 223 D HN 0.282 nan 8.370 nan 0.000 0.458 224 Q N 1.281 121.147 119.800 0.110 0.000 2.241 224 Q HA 0.124 4.531 4.340 0.112 0.000 0.296 224 Q C 1.844 177.908 176.000 0.106 0.000 0.889 224 Q CA -0.000 55.877 55.803 0.123 0.000 1.089 224 Q CB 0.222 29.084 28.738 0.206 0.000 1.195 224 Q HN 0.761 nan 8.270 nan 0.000 0.451 225 T N 0.816 115.414 114.554 0.073 0.000 2.620 225 T HA -0.247 4.170 4.350 0.112 0.000 0.267 225 T C 1.477 176.203 174.700 0.044 0.000 1.044 225 T CA 1.621 63.754 62.100 0.055 0.000 1.161 225 T CB 0.090 68.975 68.868 0.029 0.000 0.862 225 T HN 0.405 nan 8.240 nan 0.000 0.438 226 Q N 0.271 120.091 119.800 0.033 0.000 2.482 226 Q HA 0.022 4.429 4.340 0.112 0.000 0.209 226 Q C 0.680 176.692 176.000 0.021 0.000 0.961 226 Q CA 0.463 56.279 55.803 0.022 0.000 0.945 226 Q CB 0.352 29.098 28.738 0.014 0.000 1.012 226 Q HN 0.464 nan 8.270 nan 0.000 0.515 227 D N -0.548 119.872 120.400 0.034 0.000 2.540 227 D HA 0.086 4.793 4.640 0.112 0.000 0.229 227 D C -0.500 175.809 176.300 0.014 0.000 1.250 227 D CA 0.226 54.238 54.000 0.021 0.000 0.817 227 D CB 1.122 41.942 40.800 0.032 0.000 1.060 227 D HN -0.042 nan 8.370 nan 0.000 0.508 228 T N 0.860 115.442 114.554 0.046 0.000 2.797 228 T HA 0.201 4.619 4.350 0.112 0.000 0.279 228 T C -0.151 174.585 174.700 0.060 0.000 0.991 228 T CA -0.517 61.628 62.100 0.076 0.000 0.979 228 T CB 2.638 71.612 68.868 0.176 0.000 0.943 228 T HN -0.069 nan 8.240 nan 0.000 0.444 229 E N 3.063 123.307 120.200 0.074 0.000 2.152 229 E HA 0.394 4.812 4.350 0.112 0.000 0.285 229 E C -1.279 175.340 176.600 0.031 0.000 1.043 229 E CA -0.658 55.783 56.400 0.070 0.000 0.839 229 E CB 0.473 30.265 29.700 0.153 0.000 1.069 229 E HN 0.289 nan 8.360 nan 0.000 0.399 230 L N 6.640 127.799 121.223 -0.107 0.000 2.372 230 L HA 0.305 4.713 4.340 0.112 0.000 0.274 230 L C -0.839 175.802 176.870 -0.381 0.000 0.988 230 L CA -0.885 53.833 54.840 -0.204 0.000 0.833 230 L CB 1.597 43.602 42.059 -0.091 0.000 1.236 230 L HN 0.423 nan 8.230 nan 0.000 0.410 231 V N 1.759 121.252 119.914 -0.702 0.000 2.834 231 V HA 0.492 4.679 4.120 0.112 0.000 0.301 231 V C 0.315 176.195 176.094 -0.356 0.000 1.066 231 V CA -0.736 61.180 62.300 -0.640 0.000 1.052 231 V CB 1.271 32.482 31.823 -1.020 0.000 1.021 231 V HN 0.935 nan 8.190 nan 0.000 0.480 232 E N 2.200 122.260 120.200 -0.233 0.000 2.413 232 E HA 0.093 4.511 4.350 0.112 0.000 0.263 232 E C -0.059 176.489 176.600 -0.086 0.000 1.015 232 E CA -0.319 56.003 56.400 -0.129 0.000 0.916 232 E CB 0.551 30.197 29.700 -0.090 0.000 0.947 232 E HN 0.893 nan 8.360 nan 0.000 0.440 233 T N 5.251 119.793 114.554 -0.019 0.000 2.908 233 T HA 0.062 4.479 4.350 0.112 0.000 0.301 233 T C 0.019 174.791 174.700 0.120 0.000 1.019 233 T CA 0.233 62.385 62.100 0.088 0.000 1.152 233 T CB 0.068 69.005 68.868 0.115 0.000 0.966 233 T HN 0.475 nan 8.240 nan 0.000 0.540 234 R N 2.986 123.595 120.500 0.181 0.000 2.686 234 R HA 0.567 4.974 4.340 0.112 0.000 0.283 234 R C -3.293 173.111 176.300 0.174 0.000 0.978 234 R CA -2.479 53.716 56.100 0.158 0.000 0.897 234 R CB 1.485 31.833 30.300 0.081 0.000 1.192 234 R HN 0.271 nan 8.270 nan 0.000 0.457 235 P HA 0.080 nan 4.420 nan 0.000 0.276 235 P C -0.023 177.165 177.300 -0.186 0.000 1.230 235 P CA -0.174 62.790 63.100 -0.227 0.000 0.776 235 P CB 1.625 33.226 31.700 -0.164 0.000 0.888 236 A N 2.879 125.531 122.820 -0.280 0.000 2.119 236 A HA 0.296 4.683 4.320 0.112 0.000 0.216 236 A C 1.676 179.184 177.584 -0.127 0.000 1.152 236 A CA 1.374 53.322 52.037 -0.149 0.000 0.708 236 A CB -1.162 17.753 19.000 -0.142 0.000 0.805 236 A HN 0.699 nan 8.150 nan 0.000 0.460 237 G N 0.045 108.744 108.800 -0.168 0.000 2.232 237 G HA2 -0.265 3.762 3.960 0.112 0.000 0.226 237 G HA3 -0.265 3.762 3.960 0.112 0.000 0.226 237 G C 0.406 175.235 174.900 -0.118 0.000 0.996 237 G CA 0.753 45.782 45.100 -0.118 0.000 0.626 237 G HN 0.824 nan 8.290 nan 0.000 0.509 238 D N 0.037 120.355 120.400 -0.136 0.000 2.424 238 D HA 0.449 5.156 4.640 0.112 0.000 0.220 238 D C 1.646 177.870 176.300 -0.127 0.000 1.150 238 D CA 0.545 54.479 54.000 -0.110 0.000 0.831 238 D CB -0.234 40.515 40.800 -0.084 0.000 0.981 238 D HN 1.614 nan 8.370 nan 0.000 0.500 239 G N 0.068 108.757 108.800 -0.184 0.000 2.176 239 G HA2 -0.245 3.782 3.960 0.112 0.000 0.232 239 G HA3 -0.245 3.782 3.960 0.112 0.000 0.232 239 G C 0.469 175.249 174.900 -0.201 0.000 0.986 239 G CA 0.400 45.398 45.100 -0.168 0.000 0.643 239 G HN 0.824 nan 8.290 nan 0.000 0.522 240 T N -1.535 112.845 114.554 -0.289 0.000 2.948 240 T HA 0.818 5.235 4.350 0.112 0.000 0.285 240 T C -0.199 174.088 174.700 -0.689 0.000 1.019 240 T CA -0.828 61.124 62.100 -0.247 0.000 1.013 240 T CB 2.207 71.009 68.868 -0.111 0.000 1.117 240 T HN 0.396 nan 8.240 nan 0.000 0.533 241 F N -0.206 119.481 119.950 -0.439 0.000 2.598 241 F HA 0.642 5.157 4.527 -0.019 0.000 0.327 241 F C 0.461 175.687 175.800 -0.957 0.000 1.057 241 F CA -0.948 56.653 58.000 -0.665 0.000 0.957 241 F CB 2.330 40.905 39.000 -0.709 0.000 1.278 241 F HN 0.579 nan 8.300 nan 0.000 0.484 242 Q N 0.927 120.600 119.800 -0.212 0.000 2.456 242 Q HA 0.646 5.054 4.340 0.112 0.000 0.283 242 Q C -1.445 174.770 176.000 0.359 0.000 1.084 242 Q CA -1.311 54.588 55.803 0.160 0.000 0.801 242 Q CB 3.769 32.663 28.738 0.260 0.000 1.434 242 Q HN 0.531 nan 8.270 nan 0.000 0.419 243 K N 1.217 121.897 120.400 0.466 0.000 2.587 243 K HA 0.473 4.860 4.320 0.112 0.000 0.276 243 K C -1.982 174.693 176.600 0.123 0.000 0.956 243 K CA -0.611 55.793 56.287 0.196 0.000 0.857 243 K CB 1.833 34.469 32.500 0.227 0.000 1.431 243 K HN 0.743 nan 8.250 nan 0.000 0.420 244 W N 0.860 122.039 121.300 -0.200 0.000 3.029 244 W HA 0.833 5.566 4.660 0.120 0.000 0.339 244 W C -1.854 174.542 176.519 -0.206 0.000 1.198 244 W CA -1.130 55.983 57.345 -0.386 0.000 1.148 244 W CB 1.375 30.202 29.460 -1.054 0.000 1.451 244 W HN 0.675 nan 8.180 nan 0.000 0.564 245 A N 1.291 124.317 122.820 0.343 0.000 2.398 245 A HA 0.853 5.240 4.320 0.112 0.000 0.301 245 A C -1.375 176.599 177.584 0.651 0.000 1.041 245 A CA -0.536 51.745 52.037 0.407 0.000 0.711 245 A CB 1.280 20.447 19.000 0.278 0.000 1.240 245 A HN 1.256 nan 8.150 nan 0.000 0.420 246 A N 1.269 124.378 122.820 0.482 0.000 2.401 246 A HA 0.855 5.242 4.320 0.112 0.000 0.310 246 A C -0.416 177.050 177.584 -0.198 0.000 1.075 246 A CA -0.241 51.871 52.037 0.126 0.000 0.746 246 A CB 1.450 20.460 19.000 0.017 0.000 1.277 246 A HN 2.162 nan 8.150 nan 0.000 0.425 247 V N -0.441 119.097 119.914 -0.625 0.000 2.823 247 V HA 0.802 4.989 4.120 0.112 0.000 0.312 247 V C -0.499 175.240 176.094 -0.592 0.000 1.072 247 V CA -0.854 61.060 62.300 -0.642 0.000 0.937 247 V CB 1.348 32.604 31.823 -0.945 0.000 1.013 247 V HN 0.647 nan 8.190 nan 0.000 0.430 248 V N 4.574 124.234 119.914 -0.424 0.000 2.383 248 V HA 0.553 4.740 4.120 0.112 0.000 0.275 248 V C 0.292 176.128 176.094 -0.431 0.000 1.036 248 V CA -0.116 61.949 62.300 -0.392 0.000 0.889 248 V CB 1.315 32.981 31.823 -0.262 0.000 0.985 248 V HN 1.051 nan 8.190 nan 0.000 0.459 249 V N 4.242 123.858 119.914 -0.498 0.000 2.581 249 V HA 0.714 4.901 4.120 0.112 0.000 0.303 249 V C -2.715 173.228 176.094 -0.252 0.000 1.041 249 V CA -2.953 59.077 62.300 -0.449 0.000 0.907 249 V CB 1.710 33.111 31.823 -0.704 0.000 0.994 249 V HN 0.658 nan 8.190 nan 0.000 0.442 250 P HA 0.196 nan 4.420 nan 0.000 0.267 250 P C -0.010 177.257 177.300 -0.056 0.000 1.205 250 P CA 0.360 63.399 63.100 -0.102 0.000 0.765 250 P CB 0.473 32.161 31.700 -0.021 0.000 0.828 251 S N 2.688 118.352 115.700 -0.060 0.000 2.575 251 S HA 0.281 4.819 4.470 0.112 0.000 0.295 251 S C 1.602 176.227 174.600 0.042 0.000 1.267 251 S CA 1.256 59.457 58.200 0.003 0.000 1.074 251 S CB -0.635 62.578 63.200 0.022 0.000 0.829 251 S HN 0.896 nan 8.310 nan 0.000 0.497 252 G N 3.090 111.928 108.800 0.064 0.000 2.232 252 G HA2 -0.218 3.809 3.960 0.112 0.000 0.226 252 G HA3 -0.218 3.809 3.960 0.112 0.000 0.226 252 G C 0.408 175.366 174.900 0.096 0.000 0.996 252 G CA 0.066 45.211 45.100 0.076 0.000 0.626 252 G HN 0.632 nan 8.290 nan 0.000 0.509 253 Q N -0.092 119.776 119.800 0.113 0.000 2.220 253 Q HA 0.309 4.716 4.340 0.112 0.000 0.205 253 Q C 1.699 177.862 176.000 0.272 0.000 0.865 253 Q CA 0.168 56.074 55.803 0.173 0.000 0.960 253 Q CB 0.321 29.180 28.738 0.203 0.000 1.097 253 Q HN 0.565 nan 8.270 nan 0.000 0.493 254 E N 1.518 121.847 120.200 0.215 0.000 2.130 254 E HA -0.274 4.143 4.350 0.112 0.000 0.196 254 E C 1.788 178.604 176.600 0.361 0.000 0.998 254 E CA 1.646 58.201 56.400 0.258 0.000 0.806 254 E CB -0.035 29.808 29.700 0.238 0.000 0.738 254 E HN 0.465 nan 8.360 nan 0.000 0.459 255 Q N 0.290 120.255 119.800 0.275 0.000 2.436 255 Q HA -0.064 4.343 4.340 0.112 0.000 0.209 255 Q C 1.544 177.662 176.000 0.197 0.000 0.965 255 Q CA 0.786 56.726 55.803 0.227 0.000 0.910 255 Q CB -0.017 28.812 28.738 0.151 0.000 0.980 255 Q HN 0.186 nan 8.270 nan 0.000 0.491 256 R N -0.536 120.076 120.500 0.186 0.000 2.236 256 R HA 0.060 4.467 4.340 0.112 0.000 0.208 256 R C -0.214 176.073 176.300 -0.021 0.000 1.036 256 R CA 0.391 56.499 56.100 0.013 0.000 1.001 256 R CB 0.165 30.371 30.300 -0.156 0.000 0.896 256 R HN 0.240 nan 8.270 nan 0.000 0.464 257 Y N 0.564 120.980 120.300 0.193 0.000 2.342 257 Y HA 0.207 4.824 4.550 0.112 0.000 0.334 257 Y C 0.512 176.668 175.900 0.427 0.000 1.067 257 Y CA -0.598 57.688 58.100 0.310 0.000 1.128 257 Y CB 1.829 40.427 38.460 0.231 0.000 1.200 257 Y HN -0.117 nan 8.280 nan 0.000 0.464 258 T N -0.708 114.196 114.554 0.583 0.000 2.876 258 T HA 0.451 4.868 4.350 0.112 0.000 0.289 258 T C -0.987 173.744 174.700 0.051 0.000 1.014 258 T CA -0.863 61.403 62.100 0.276 0.000 0.986 258 T CB 1.119 70.052 68.868 0.108 0.000 1.021 258 T HN 0.762 nan 8.240 nan 0.000 0.458 259 c N 4.136 122.423 118.600 -0.523 0.000 2.319 259 c HA 0.583 5.220 4.570 0.112 0.000 0.335 259 c C -0.319 173.416 174.090 -0.592 0.000 1.274 259 c CA -0.348 55.445 56.329 -0.894 0.000 1.806 259 c CB -0.836 40.939 42.510 -1.225 0.000 2.329 259 c HN 0.991 nan 8.230 nan 0.000 0.524 260 H N 4.329 123.219 119.070 -0.301 0.000 2.505 260 H HA 0.515 5.137 4.556 0.111 0.000 0.338 260 H C -0.862 174.372 175.328 -0.156 0.000 1.057 260 H CA -0.390 55.560 56.048 -0.163 0.000 1.202 260 H CB 1.814 31.517 29.762 -0.099 0.000 1.466 260 H HN 0.501 nan 8.280 nan 0.000 0.499 261 V N 4.153 124.039 119.914 -0.046 0.000 2.409 261 V HA 0.221 4.408 4.120 0.112 0.000 0.291 261 V C -0.279 175.798 176.094 -0.028 0.000 1.020 261 V CA -0.791 61.471 62.300 -0.063 0.000 0.848 261 V CB 1.805 33.580 31.823 -0.081 0.000 0.990 261 V HN 0.726 nan 8.190 nan 0.000 0.430 262 Q N 3.474 123.253 119.800 -0.035 0.000 2.330 262 Q HA 0.685 5.092 4.340 0.112 0.000 0.269 262 Q C -1.225 174.770 176.000 -0.009 0.000 1.022 262 Q CA -0.668 55.123 55.803 -0.020 0.000 0.796 262 Q CB 2.770 31.489 28.738 -0.032 0.000 1.271 262 Q HN 0.896 nan 8.270 nan 0.000 0.450 263 H N 0.050 119.059 119.070 -0.102 0.000 3.085 263 H HA 0.067 4.687 4.556 0.106 0.000 0.356 263 H C 0.044 175.341 175.328 -0.051 0.000 1.178 263 H CA -0.322 55.658 56.048 -0.114 0.000 1.214 263 H CB 1.717 31.377 29.762 -0.170 0.000 1.881 263 H HN 0.743 nan 8.280 nan 0.000 0.538 264 E N 2.427 122.304 120.200 -0.539 0.000 2.171 264 E HA -0.132 4.285 4.350 0.112 0.000 0.197 264 E C 1.533 178.132 176.600 -0.002 0.000 0.997 264 E CA 1.464 57.718 56.400 -0.244 0.000 0.810 264 E CB -0.231 29.289 29.700 -0.300 0.000 0.738 264 E HN 0.817 nan 8.360 nan 0.000 0.467 265 G N 0.226 109.181 108.800 0.259 0.000 2.744 265 G HA2 0.025 4.052 3.960 0.112 0.000 0.211 265 G HA3 0.025 4.052 3.960 0.112 0.000 0.211 265 G C 0.515 175.535 174.900 0.199 0.000 1.143 265 G CA -0.196 45.087 45.100 0.305 0.000 0.788 265 G HN 0.057 nan 8.290 nan 0.000 0.534 266 L N 1.033 122.357 121.223 0.167 0.000 2.350 266 L HA 0.258 4.665 4.340 0.112 0.000 0.275 266 L C -0.673 176.233 176.870 0.061 0.000 1.099 266 L CA -1.762 53.135 54.840 0.095 0.000 0.808 266 L CB 1.772 43.876 42.059 0.074 0.000 1.149 266 L HN -0.047 nan 8.230 nan 0.000 0.442 267 P HA -0.034 nan 4.420 nan 0.000 0.221 267 P C -0.405 176.909 177.300 0.024 0.000 1.150 267 P CA 1.137 64.257 63.100 0.034 0.000 0.800 267 P CB 0.457 32.175 31.700 0.030 0.000 0.787 268 K N -1.104 119.310 120.400 0.023 0.000 2.575 268 K HA 0.456 4.843 4.320 0.112 0.000 0.279 268 K C -3.017 173.593 176.600 0.017 0.000 0.969 268 K CA -2.150 54.147 56.287 0.016 0.000 0.868 268 K CB 1.264 33.772 32.500 0.014 0.000 1.457 268 K HN -0.278 nan 8.250 nan 0.000 0.426 269 P HA 0.088 nan 4.420 nan 0.000 0.269 269 P C -0.816 176.489 177.300 0.007 0.000 1.209 269 P CA -0.161 62.948 63.100 0.016 0.000 0.776 269 P CB 0.468 32.185 31.700 0.028 0.000 0.876 270 L N 2.024 123.239 121.223 -0.012 0.000 2.334 270 L HA 0.382 4.789 4.340 0.112 0.000 0.277 270 L C 0.408 177.211 176.870 -0.112 0.000 1.075 270 L CA -0.069 54.744 54.840 -0.045 0.000 0.804 270 L CB 1.059 43.090 42.059 -0.046 0.000 1.174 270 L HN 0.314 nan 8.230 nan 0.000 0.438 271 T N 4.009 118.474 114.554 -0.147 0.000 2.809 271 T HA 0.614 5.032 4.350 0.112 0.000 0.284 271 T C -0.534 174.042 174.700 -0.206 0.000 0.992 271 T CA -0.448 61.470 62.100 -0.302 0.000 0.957 271 T CB 1.200 69.918 68.868 -0.249 0.000 0.942 271 T HN 0.113 nan 8.240 nan 0.000 0.439 272 L N 2.814 123.891 121.223 -0.242 0.000 2.342 272 L HA 0.735 5.142 4.340 0.112 0.000 0.271 272 L C 0.181 177.025 176.870 -0.042 0.000 1.008 272 L CA -0.677 54.096 54.840 -0.112 0.000 0.818 272 L CB 1.776 43.779 42.059 -0.094 0.000 1.296 272 L HN 0.431 nan 8.230 nan 0.000 0.427 273 R N 0.851 121.393 120.500 0.070 0.000 2.698 273 R HA 0.286 4.693 4.340 0.112 0.000 0.275 273 R C -1.745 174.710 176.300 0.259 0.000 1.001 273 R CA -0.709 55.508 56.100 0.195 0.000 0.896 273 R CB 1.819 32.198 30.300 0.131 0.000 1.218 273 R HN 0.722 nan 8.270 nan 0.000 0.462 274 W N 4.852 126.265 121.300 0.189 0.000 2.416 274 W HA 0.094 4.821 4.660 0.111 0.000 0.318 274 W C -0.104 176.472 176.519 0.095 0.000 1.150 274 W CA 0.229 57.659 57.345 0.142 0.000 1.392 274 W CB 0.576 30.139 29.460 0.170 0.000 1.311 274 W HN 0.928 nan 8.180 nan 0.000 0.436 275 E N 1.745 121.824 120.200 -0.202 0.000 3.153 275 E HA -0.256 4.162 4.350 0.112 0.000 0.255 275 E C -1.738 174.875 176.600 0.023 0.000 0.915 275 E CA 2.262 58.583 56.400 -0.132 0.000 0.721 275 E CB -1.679 27.881 29.700 -0.234 0.000 1.366 275 E HN 0.575 nan 8.360 nan 0.000 0.457 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 nan 63.100 nan 0.000 0.800 276 P CB 0.000 nan 31.700 nan 0.000 0.726