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 2clr_1_D 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.763 174.900 -0.228 0.000 0.946 1 G CA 0.000 45.047 45.100 -0.089 0.000 0.502 2 S N 0.389 115.911 115.700 -0.296 0.000 2.645 2 S HA 0.734 5.204 4.470 -0.000 0.000 0.266 2 S C -0.601 173.620 174.600 -0.632 0.000 1.258 2 S CA -0.286 57.744 58.200 -0.283 0.000 0.990 2 S CB 0.582 63.699 63.200 -0.137 0.000 0.967 2 S HN 0.564 nan 8.310 nan 0.000 0.556 3 H N -0.483 118.568 119.070 -0.033 0.000 2.990 3 H HA 0.609 5.165 4.556 -0.000 0.000 0.336 3 H C -0.794 174.506 175.328 -0.046 0.000 1.306 3 H CA -0.672 55.337 56.048 -0.065 0.000 1.118 3 H CB 1.683 31.345 29.762 -0.167 0.000 1.856 3 H HN 0.727 nan 8.280 nan 0.000 0.538 4 S N 0.611 116.386 115.700 0.125 0.000 2.596 4 S HA 0.645 5.115 4.470 -0.000 0.000 0.270 4 S C -0.919 173.757 174.600 0.127 0.000 1.155 4 S CA -0.958 57.304 58.200 0.104 0.000 0.827 4 S CB 2.890 66.139 63.200 0.082 0.000 1.130 4 S HN 0.616 nan 8.310 nan 0.000 0.467 5 M N 1.798 121.489 119.600 0.152 0.000 2.327 5 M HA 0.640 5.120 4.480 -0.000 0.000 0.298 5 M C -1.688 174.694 176.300 0.137 0.000 1.065 5 M CA -0.352 55.062 55.300 0.190 0.000 0.916 5 M CB 1.670 34.426 32.600 0.260 0.000 1.630 5 M HN 0.820 nan 8.290 nan 0.000 0.442 6 R N 3.380 123.881 120.500 0.002 0.000 2.725 6 R HA 0.485 4.825 4.340 -0.000 0.000 0.277 6 R C -2.113 173.795 176.300 -0.654 0.000 0.987 6 R CA -0.670 55.250 56.100 -0.300 0.000 0.901 6 R CB 2.146 32.157 30.300 -0.482 0.000 1.207 6 R HN 0.721 nan 8.270 nan 0.000 0.463 7 Y N 1.265 121.140 120.300 -0.707 0.000 2.350 7 Y HA 0.463 5.013 4.550 -0.000 0.000 0.338 7 Y C -0.585 174.599 175.900 -1.193 0.000 0.961 7 Y CA -0.612 56.961 58.100 -0.878 0.000 1.100 7 Y CB 1.540 39.489 38.460 -0.852 0.000 1.179 7 Y HN 0.379 nan 8.280 nan 0.000 0.454 8 F N 4.047 123.661 119.950 -0.560 0.000 2.467 8 F HA 0.613 5.140 4.527 -0.000 0.000 0.336 8 F C -1.065 174.338 175.800 -0.662 0.000 1.123 8 F CA -1.178 56.572 58.000 -0.416 0.000 0.964 8 F CB 1.016 39.902 39.000 -0.190 0.000 1.136 8 F HN 0.187 nan 8.300 nan 0.000 0.447 9 F N 0.555 120.547 119.950 0.069 0.000 2.540 9 F HA 0.673 5.200 4.527 -0.000 0.000 0.317 9 F C -0.136 175.638 175.800 -0.044 0.000 1.104 9 F CA -0.912 57.027 58.000 -0.102 0.000 0.913 9 F CB 2.387 41.371 39.000 -0.027 0.000 1.170 9 F HN 0.216 nan 8.300 nan 0.000 0.450 10 T N 1.328 115.879 114.554 -0.006 0.000 2.890 10 T HA 0.391 4.741 4.350 -0.000 0.000 0.295 10 T C -0.885 173.897 174.700 0.137 0.000 0.993 10 T CA -0.711 61.440 62.100 0.084 0.000 0.979 10 T CB 1.537 70.415 68.868 0.016 0.000 0.967 10 T HN 0.517 nan 8.240 nan 0.000 0.441 11 S N 2.448 118.327 115.700 0.298 0.000 2.454 11 S HA 0.756 5.226 4.470 -0.000 0.000 0.306 11 S C -0.664 174.084 174.600 0.247 0.000 1.100 11 S CA -0.506 57.908 58.200 0.356 0.000 1.087 11 S CB 0.653 64.139 63.200 0.477 0.000 1.019 11 S HN 0.499 nan 8.310 nan 0.000 0.480 12 V N 4.580 124.608 119.914 0.191 0.000 2.531 12 V HA 0.467 4.587 4.120 -0.000 0.000 0.301 12 V C -0.045 176.126 176.094 0.127 0.000 1.034 12 V CA -0.932 61.452 62.300 0.139 0.000 0.865 12 V CB 1.906 33.779 31.823 0.084 0.000 0.995 12 V HN 0.976 nan 8.190 nan 0.000 0.424 13 S N 4.619 120.397 115.700 0.131 0.000 2.548 13 S HA 0.555 5.024 4.470 -0.000 0.000 0.277 13 S C -0.073 174.567 174.600 0.066 0.000 1.315 13 S CA -0.681 57.585 58.200 0.111 0.000 1.050 13 S CB 0.771 64.058 63.200 0.145 0.000 0.918 13 S HN 0.652 nan 8.310 nan 0.000 0.497 14 R N 2.148 122.683 120.500 0.057 0.000 3.057 14 R HA 0.363 4.703 4.340 -0.000 0.000 0.291 14 R C -2.925 173.395 176.300 0.034 0.000 1.394 14 R CA -1.931 54.190 56.100 0.035 0.000 1.630 14 R CB 0.257 30.577 30.300 0.033 0.000 1.268 14 R HN 0.483 nan 8.270 nan 0.000 0.621 15 P HA 0.002 nan 4.420 nan 0.000 0.255 15 P C 0.690 178.005 177.300 0.024 0.000 1.173 15 P CA 1.078 64.199 63.100 0.035 0.000 0.780 15 P CB 0.645 32.366 31.700 0.035 0.000 0.758 16 G N 3.449 112.264 108.800 0.024 0.000 2.157 16 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.248 16 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.248 16 G C 0.596 175.505 174.900 0.016 0.000 0.979 16 G CA -0.369 44.742 45.100 0.018 0.000 0.650 16 G HN 0.544 nan 8.290 nan 0.000 0.529 17 R N -0.172 120.339 120.500 0.019 0.000 2.698 17 R HA 0.512 4.852 4.340 -0.000 0.000 0.422 17 R C 0.946 177.259 176.300 0.021 0.000 1.073 17 R CA 0.449 56.558 56.100 0.016 0.000 1.054 17 R CB 0.690 30.997 30.300 0.013 0.000 1.373 17 R HN 1.530 nan 8.270 nan 0.000 0.593 18 G N 0.990 109.805 108.800 0.024 0.000 2.631 18 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.504 18 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.504 18 G C -0.907 174.015 174.900 0.038 0.000 1.306 18 G CA -0.948 44.169 45.100 0.028 0.000 0.897 18 G HN 0.164 nan 8.290 nan 0.000 0.520 19 E N 1.045 121.271 120.200 0.044 0.000 2.404 19 E HA 0.507 4.857 4.350 -0.000 0.000 0.261 19 E C -1.728 174.915 176.600 0.072 0.000 1.074 19 E CA -1.118 55.315 56.400 0.055 0.000 0.917 19 E CB 0.239 29.973 29.700 0.056 0.000 0.965 19 E HN 0.367 nan 8.360 nan 0.000 0.433 20 P HA -0.038 nan 4.420 nan 0.000 0.266 20 P C -0.704 176.681 177.300 0.141 0.000 1.193 20 P CA 0.363 63.532 63.100 0.115 0.000 0.770 20 P CB 0.408 32.191 31.700 0.138 0.000 0.836 21 R N 2.799 123.380 120.500 0.136 0.000 2.308 21 R HA 0.402 4.742 4.340 -0.000 0.000 0.305 21 R C -1.181 175.258 176.300 0.232 0.000 1.053 21 R CA -0.427 55.758 56.100 0.141 0.000 0.957 21 R CB 0.089 30.432 30.300 0.072 0.000 1.022 21 R HN 0.374 nan 8.270 nan 0.000 0.461 22 F N 6.362 126.359 119.950 0.078 0.000 2.507 22 F HA 0.493 5.019 4.527 -0.000 0.000 0.325 22 F C -1.147 174.714 175.800 0.102 0.000 1.116 22 F CA -1.029 57.040 58.000 0.116 0.000 0.930 22 F CB 1.045 40.156 39.000 0.185 0.000 1.146 22 F HN 0.259 nan 8.300 nan 0.000 0.447 23 I N 5.446 125.667 120.570 -0.580 0.000 2.498 23 I HA 0.640 4.810 4.170 -0.000 0.000 0.290 23 I C -0.653 175.037 176.117 -0.712 0.000 1.032 23 I CA -0.856 60.155 61.300 -0.483 0.000 1.073 23 I CB 1.146 39.002 38.000 -0.239 0.000 1.251 23 I HN 0.746 nan 8.210 nan 0.000 0.426 24 A N 6.501 129.043 122.820 -0.464 0.000 2.374 24 A HA 0.855 5.174 4.320 -0.000 0.000 0.305 24 A C -0.791 176.659 177.584 -0.223 0.000 1.053 24 A CA -0.541 51.264 52.037 -0.386 0.000 0.726 24 A CB 1.897 20.825 19.000 -0.119 0.000 1.229 24 A HN 0.646 nan 8.150 nan 0.000 0.431 25 V N -0.367 119.400 119.914 -0.244 0.000 2.925 25 V HA 1.006 5.126 4.120 -0.000 0.000 0.311 25 V C 0.000 175.970 176.094 -0.208 0.000 1.104 25 V CA -0.116 62.082 62.300 -0.170 0.000 0.954 25 V CB 1.549 33.344 31.823 -0.047 0.000 1.022 25 V HN 1.558 nan 8.190 nan 0.000 0.427 26 G N 1.766 110.289 108.800 -0.462 0.000 2.495 26 G HA2 0.726 4.686 3.960 -0.000 0.000 0.318 26 G HA3 0.726 4.686 3.960 -0.000 0.000 0.318 26 G C -2.027 172.601 174.900 -0.454 0.000 1.257 26 G CA -0.673 43.959 45.100 -0.779 0.000 0.962 26 G HN 0.705 nan 8.290 nan 0.000 0.483 27 Y N 0.143 120.426 120.300 -0.027 0.000 2.512 27 Y HA 0.569 5.118 4.550 -0.000 0.000 0.348 27 Y C -0.233 175.894 175.900 0.379 0.000 0.990 27 Y CA -0.809 57.477 58.100 0.310 0.000 1.033 27 Y CB 3.013 41.639 38.460 0.276 0.000 1.259 27 Y HN 0.372 nan 8.280 nan 0.000 0.461 28 V N 4.141 124.369 119.914 0.524 0.000 2.376 28 V HA 0.315 4.435 4.120 -0.000 0.000 0.287 28 V C -0.436 175.851 176.094 0.321 0.000 1.015 28 V CA -0.701 61.766 62.300 0.278 0.000 0.834 28 V CB 0.828 32.685 31.823 0.056 0.000 1.001 28 V HN 0.998 nan 8.190 nan 0.000 0.428 29 D N 3.239 123.796 120.400 0.262 0.000 3.955 29 D HA -0.221 4.419 4.640 -0.000 0.000 0.142 29 D C 0.532 177.009 176.300 0.296 0.000 0.877 29 D CA 1.710 55.848 54.000 0.231 0.000 1.100 29 D CB -0.328 40.626 40.800 0.257 0.000 0.533 29 D HN 0.681 nan 8.370 nan 0.000 0.546 30 D N 0.659 121.271 120.400 0.354 0.000 2.368 30 D HA 0.105 4.744 4.640 -0.000 0.000 0.218 30 D C -0.159 176.554 176.300 0.690 0.000 1.112 30 D CA 0.415 54.687 54.000 0.454 0.000 0.834 30 D CB 0.268 41.269 40.800 0.335 0.000 0.953 30 D HN 0.087 nan 8.370 nan 0.000 0.505 31 T N 1.236 116.163 114.554 0.622 0.000 2.743 31 T HA 0.148 4.498 4.350 -0.000 0.000 0.292 31 T C 0.163 175.037 174.700 0.290 0.000 0.972 31 T CA -0.475 61.908 62.100 0.472 0.000 0.967 31 T CB 2.322 71.475 68.868 0.475 0.000 0.926 31 T HN -0.037 nan 8.240 nan 0.000 0.459 32 Q N 2.451 122.170 119.800 -0.134 0.000 2.327 32 Q HA 0.306 4.646 4.340 -0.000 0.000 0.254 32 Q C -0.233 175.670 176.000 -0.163 0.000 0.952 32 Q CA -0.271 55.146 55.803 -0.643 0.000 0.884 32 Q CB 0.371 28.618 28.738 -0.819 0.000 1.224 32 Q HN 0.835 nan 8.270 nan 0.000 0.422 33 F N 2.057 121.803 119.950 -0.340 0.000 2.834 33 F HA 0.316 4.843 4.527 -0.000 0.000 0.332 33 F C -0.565 175.085 175.800 -0.250 0.000 1.056 33 F CA -0.410 57.357 58.000 -0.388 0.000 1.178 33 F CB 0.350 39.006 39.000 -0.574 0.000 1.037 33 F HN 0.176 nan 8.300 nan 0.000 0.580 34 V N 0.448 119.957 119.914 -0.675 0.000 3.147 34 V HA 0.917 5.037 4.120 -0.000 0.000 0.306 34 V C -1.105 174.823 176.094 -0.277 0.000 1.209 34 V CA -1.186 60.899 62.300 -0.359 0.000 1.023 34 V CB 1.943 33.579 31.823 -0.313 0.000 1.059 34 V HN 0.594 nan 8.190 nan 0.000 0.435 35 R N 1.681 122.121 120.500 -0.100 0.000 2.692 35 R HA 0.849 5.189 4.340 -0.000 0.000 0.269 35 R C -2.034 174.312 176.300 0.078 0.000 1.030 35 R CA -0.584 55.478 56.100 -0.063 0.000 0.882 35 R CB 1.615 31.844 30.300 -0.119 0.000 1.250 35 R HN 1.089 nan 8.270 nan 0.000 0.465 36 F N 1.399 121.300 119.950 -0.081 0.000 2.574 36 F HA 0.548 5.075 4.527 -0.000 0.000 0.313 36 F C -1.706 174.065 175.800 -0.047 0.000 1.130 36 F CA -0.757 57.233 58.000 -0.016 0.000 0.936 36 F CB 2.421 41.466 39.000 0.076 0.000 1.219 36 F HN 0.739 nan 8.300 nan 0.000 0.445 37 D N 2.835 122.766 120.400 -0.781 0.000 2.620 37 D HA 0.204 4.844 4.640 -0.000 0.000 0.252 37 D C 0.582 176.425 176.300 -0.762 0.000 1.207 37 D CA 0.040 53.712 54.000 -0.547 0.000 0.884 37 D CB 2.066 42.682 40.800 -0.308 0.000 1.262 37 D HN 0.531 nan 8.370 nan 0.000 0.552 38 S N 2.765 118.192 115.700 -0.455 0.000 2.383 38 S HA -0.205 4.265 4.470 -0.000 0.000 0.229 38 S C 1.034 175.553 174.600 -0.135 0.000 1.030 38 S CA 1.024 59.109 58.200 -0.191 0.000 1.002 38 S CB -0.065 63.227 63.200 0.154 0.000 0.829 38 S HN 0.425 nan 8.310 nan 0.000 0.467 39 D N 2.300 122.628 120.400 -0.120 0.000 2.363 39 D HA 0.392 5.032 4.640 -0.000 0.000 0.226 39 D C 0.681 176.919 176.300 -0.104 0.000 1.020 39 D CA 0.687 54.639 54.000 -0.079 0.000 0.892 39 D CB -0.162 40.605 40.800 -0.055 0.000 0.900 39 D HN 0.636 nan 8.370 nan 0.000 0.531 40 A N 0.162 122.879 122.820 -0.172 0.000 2.340 40 A HA 0.576 4.896 4.320 -0.000 0.000 0.268 40 A C 1.534 179.051 177.584 -0.112 0.000 1.100 40 A CA 0.141 52.086 52.037 -0.154 0.000 0.803 40 A CB 0.878 19.753 19.000 -0.207 0.000 1.043 40 A HN 0.112 nan 8.150 nan 0.000 0.488 41 A N 1.432 124.206 122.820 -0.077 0.000 1.902 41 A HA -0.092 4.227 4.320 -0.000 0.000 0.217 41 A C 2.447 180.012 177.584 -0.032 0.000 1.181 41 A CA 2.468 54.477 52.037 -0.047 0.000 0.623 41 A CB -1.116 17.860 19.000 -0.041 0.000 0.818 41 A HN 1.667 nan 8.150 nan 0.000 0.443 42 S N -1.958 113.717 115.700 -0.042 0.000 2.368 42 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 42 S C 0.935 175.559 174.600 0.039 0.000 1.030 42 S CA 1.307 59.499 58.200 -0.014 0.000 0.999 42 S CB -0.332 62.849 63.200 -0.032 0.000 0.844 42 S HN 0.568 nan 8.310 nan 0.000 0.459 43 Q N 0.367 120.198 119.800 0.051 0.000 2.487 43 Q HA -0.107 4.233 4.340 -0.000 0.000 0.279 43 Q C -0.772 175.444 176.000 0.360 0.000 1.228 43 Q CA 0.873 56.812 55.803 0.227 0.000 0.873 43 Q CB -1.314 27.531 28.738 0.178 0.000 1.260 43 Q HN 0.666 nan 8.270 nan 0.000 0.471 44 R N -0.288 120.392 120.500 0.299 0.000 2.795 44 R HA 0.550 4.890 4.340 -0.000 0.000 0.275 44 R C 0.179 176.686 176.300 0.345 0.000 0.981 44 R CA -1.295 54.958 56.100 0.255 0.000 0.917 44 R CB 0.941 31.299 30.300 0.096 0.000 1.202 44 R HN 0.163 nan 8.270 nan 0.000 0.469 45 M N 1.732 121.516 119.600 0.308 0.000 2.219 45 M HA 0.122 4.602 4.480 -0.000 0.000 0.353 45 M C -0.559 175.867 176.300 0.211 0.000 1.304 45 M CA 0.984 56.480 55.300 0.327 0.000 1.115 45 M CB 0.368 33.158 32.600 0.317 0.000 1.664 45 M HN 0.397 nan 8.290 nan 0.000 0.459 46 E N 6.260 126.514 120.200 0.089 0.000 2.244 46 E HA 0.567 4.917 4.350 -0.000 0.000 0.266 46 E C -2.564 173.961 176.600 -0.125 0.000 0.914 46 E CA -2.122 54.177 56.400 -0.168 0.000 0.794 46 E CB 1.323 30.933 29.700 -0.150 0.000 1.210 46 E HN 0.490 nan 8.360 nan 0.000 0.414 47 P HA 0.188 nan 4.420 nan 0.000 0.277 47 P C -0.312 176.904 177.300 -0.140 0.000 1.240 47 P CA -0.353 62.698 63.100 -0.081 0.000 0.798 47 P CB 1.189 32.794 31.700 -0.158 0.000 0.979 48 R N 0.229 120.636 120.500 -0.155 0.000 2.541 48 R HA 0.438 4.777 4.340 -0.000 0.000 0.332 48 R C 0.153 176.328 176.300 -0.209 0.000 0.951 48 R CA -0.156 55.837 56.100 -0.179 0.000 1.136 48 R CB 0.707 30.890 30.300 -0.194 0.000 1.449 48 R HN 0.549 nan 8.270 nan 0.000 0.531 49 A N 1.923 124.549 122.820 -0.324 0.000 2.386 49 A HA 0.596 4.915 4.320 -0.000 0.000 0.311 49 A C -2.004 175.276 177.584 -0.507 0.000 1.068 49 A CA -1.392 50.349 52.037 -0.493 0.000 0.743 49 A CB 1.940 20.353 19.000 -0.978 0.000 1.258 49 A HN -0.192 nan 8.150 nan 0.000 0.429 50 P HA -0.158 nan 4.420 nan 0.000 0.215 50 P C 1.285 178.532 177.300 -0.088 0.000 1.153 50 P CA 1.571 64.593 63.100 -0.131 0.000 0.853 50 P CB -0.205 31.493 31.700 -0.003 0.000 0.788 51 W N -0.197 121.117 121.300 0.023 0.000 2.632 51 W HA 0.043 4.703 4.660 -0.000 0.000 0.248 51 W C 1.275 177.808 176.519 0.024 0.000 1.259 51 W CA -0.149 57.205 57.345 0.015 0.000 1.288 51 W CB -1.331 28.120 29.460 -0.014 0.000 1.136 51 W HN -0.069 nan 8.180 nan 0.000 0.640 52 I N 0.915 121.332 120.570 -0.255 0.000 4.057 52 I HA 0.035 4.205 4.170 -0.000 0.000 0.334 52 I C 2.095 178.342 176.117 0.216 0.000 1.308 52 I CA 0.464 61.710 61.300 -0.090 0.000 1.125 52 I CB -0.042 37.788 38.000 -0.284 0.000 1.034 52 I HN -0.199 nan 8.210 nan 0.000 0.401 53 E N 0.206 120.491 120.200 0.143 0.000 2.153 53 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 53 E C 0.761 177.522 176.600 0.268 0.000 0.988 53 E CA 0.690 57.207 56.400 0.195 0.000 0.811 53 E CB -0.011 29.706 29.700 0.029 0.000 0.746 53 E HN 0.436 nan 8.360 nan 0.000 0.466 54 Q N 0.463 120.387 119.800 0.206 0.000 2.242 54 Q HA 0.057 4.396 4.340 -0.000 0.000 0.246 54 Q C 0.905 177.018 176.000 0.188 0.000 0.883 54 Q CA 0.139 56.056 55.803 0.190 0.000 0.984 54 Q CB 0.672 29.486 28.738 0.126 0.000 1.096 54 Q HN 0.242 nan 8.270 nan 0.000 0.452 55 E N 0.452 120.785 120.200 0.222 0.000 2.072 55 E HA 0.007 4.357 4.350 -0.000 0.000 0.191 55 E C 0.637 177.309 176.600 0.120 0.000 0.985 55 E CA 1.077 57.485 56.400 0.013 0.000 0.801 55 E CB 0.262 29.651 29.700 -0.517 0.000 0.750 55 E HN 0.462 nan 8.360 nan 0.000 0.452 56 G N 0.331 109.307 108.800 0.293 0.000 2.525 56 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.685 56 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.685 56 G C -2.206 172.926 174.900 0.387 0.000 1.285 56 G CA -0.247 45.027 45.100 0.290 0.000 0.849 56 G HN -0.134 nan 8.290 nan 0.000 0.653 57 P HA -0.118 nan 4.420 nan 0.000 0.218 57 P C 1.289 178.733 177.300 0.240 0.000 1.148 57 P CA 1.436 64.725 63.100 0.314 0.000 0.822 57 P CB 0.237 32.058 31.700 0.202 0.000 0.784 58 E N -0.370 119.942 120.200 0.187 0.000 2.058 58 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 58 E C 2.093 178.759 176.600 0.110 0.000 0.997 58 E CA 1.188 57.670 56.400 0.137 0.000 0.801 58 E CB -0.799 28.983 29.700 0.137 0.000 0.746 58 E HN 0.226 nan 8.360 nan 0.000 0.450 59 Y N -0.273 120.007 120.300 -0.034 0.000 2.089 59 Y HA -0.256 4.294 4.550 -0.000 0.000 0.282 59 Y C 2.207 177.965 175.900 -0.236 0.000 1.139 59 Y CA 2.410 60.384 58.100 -0.209 0.000 1.123 59 Y CB -0.858 37.370 38.460 -0.388 0.000 0.980 59 Y HN 0.074 nan 8.280 nan 0.000 0.493 60 W N 0.801 122.220 121.300 0.199 0.000 2.338 60 W HA -0.226 4.434 4.660 -0.000 0.000 0.304 60 W C 2.204 178.714 176.519 -0.014 0.000 1.212 60 W CA 1.071 58.467 57.345 0.084 0.000 1.264 60 W CB -0.444 29.101 29.460 0.141 0.000 1.142 60 W HN 0.090 nan 8.180 nan 0.000 0.512 61 D N -0.581 119.944 120.400 0.207 0.000 2.117 61 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 61 D C 2.362 178.668 176.300 0.010 0.000 0.987 61 D CA 1.770 55.833 54.000 0.105 0.000 0.829 61 D CB -1.087 39.770 40.800 0.095 0.000 0.961 61 D HN 0.222 nan 8.370 nan 0.000 0.460 62 G N 0.981 109.747 108.800 -0.056 0.000 2.404 62 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.215 62 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.215 62 G C 1.531 176.313 174.900 -0.196 0.000 1.174 62 G CA 0.422 45.445 45.100 -0.127 0.000 0.780 62 G HN 0.135 nan 8.290 nan 0.000 0.537 63 E N 0.544 120.559 120.200 -0.309 0.000 2.072 63 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 63 E C 2.768 179.267 176.600 -0.168 0.000 0.985 63 E CA 1.257 57.467 56.400 -0.317 0.000 0.801 63 E CB -0.855 28.567 29.700 -0.464 0.000 0.750 63 E HN 0.307 nan 8.360 nan 0.000 0.452 64 T N 1.365 115.883 114.554 -0.061 0.000 2.720 64 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 64 T C 1.938 176.565 174.700 -0.120 0.000 1.037 64 T CA 1.453 63.529 62.100 -0.040 0.000 1.144 64 T CB -0.098 68.806 68.868 0.061 0.000 0.864 64 T HN 0.144 nan 8.240 nan 0.000 0.444 65 R N 0.982 121.429 120.500 -0.088 0.000 2.082 65 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 65 R C 2.459 178.694 176.300 -0.108 0.000 1.136 65 R CA 1.645 57.695 56.100 -0.084 0.000 0.935 65 R CB -0.117 30.145 30.300 -0.063 0.000 0.842 65 R HN 0.334 nan 8.270 nan 0.000 0.430 66 K N -0.233 120.097 120.400 -0.118 0.000 2.097 66 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 66 K C 2.009 178.558 176.600 -0.086 0.000 1.049 66 K CA 1.239 57.478 56.287 -0.081 0.000 0.933 66 K CB -0.219 32.208 32.500 -0.120 0.000 0.717 66 K HN 0.094 nan 8.250 nan 0.000 0.442 67 V N 1.817 121.590 119.914 -0.234 0.000 2.515 67 V HA -0.220 3.900 4.120 -0.000 0.000 0.250 67 V C 1.830 177.710 176.094 -0.357 0.000 1.058 67 V CA 1.684 63.805 62.300 -0.299 0.000 1.064 67 V CB -0.177 31.440 31.823 -0.344 0.000 0.675 67 V HN 0.259 nan 8.190 nan 0.000 0.461 68 K N -0.041 120.119 120.400 -0.400 0.000 2.097 68 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 68 K C 2.226 178.710 176.600 -0.194 0.000 1.050 68 K CA 1.329 57.414 56.287 -0.337 0.000 0.938 68 K CB -0.363 32.017 32.500 -0.200 0.000 0.718 68 K HN 0.526 nan 8.250 nan 0.000 0.442 69 A N 0.997 123.749 122.820 -0.113 0.000 1.933 69 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 69 A C 1.663 179.195 177.584 -0.086 0.000 1.175 69 A CA 1.504 53.497 52.037 -0.073 0.000 0.628 69 A CB -0.660 18.319 19.000 -0.035 0.000 0.814 69 A HN 0.258 nan 8.150 nan 0.000 0.444 70 H N -0.840 118.095 119.070 -0.225 0.000 2.387 70 H HA -0.056 4.499 4.556 -0.000 0.000 0.299 70 H C 2.615 177.665 175.328 -0.463 0.000 1.090 70 H CA 1.452 57.358 56.048 -0.238 0.000 1.332 70 H CB -0.219 29.434 29.762 -0.181 0.000 1.386 70 H HN 0.485 nan 8.280 nan 0.000 0.516 71 S N 0.228 115.537 115.700 -0.653 0.000 2.343 71 S HA -0.228 4.242 4.470 -0.000 0.000 0.219 71 S C 2.085 176.475 174.600 -0.350 0.000 1.033 71 S CA 1.689 59.333 58.200 -0.926 0.000 1.014 71 S CB -0.114 62.763 63.200 -0.538 0.000 0.915 71 S HN 0.647 nan 8.310 nan 0.000 0.435 72 Q N -0.014 119.667 119.800 -0.198 0.000 2.234 72 Q HA -0.071 4.269 4.340 -0.000 0.000 0.206 72 Q C 1.973 177.919 176.000 -0.089 0.000 0.980 72 Q CA 2.048 57.787 55.803 -0.105 0.000 0.869 72 Q CB -1.128 27.562 28.738 -0.080 0.000 0.912 72 Q HN 0.376 nan 8.270 nan 0.000 0.436 73 T N 0.008 114.502 114.554 -0.100 0.000 2.770 73 T HA -0.099 4.251 4.350 -0.000 0.000 0.263 73 T C 1.155 175.809 174.700 -0.076 0.000 1.039 73 T CA 1.495 63.539 62.100 -0.093 0.000 1.142 73 T CB -0.271 68.521 68.868 -0.127 0.000 0.868 73 T HN 0.463 nan 8.240 nan 0.000 0.435 74 H N 0.509 119.503 119.070 -0.127 0.000 2.457 74 H HA 0.144 4.700 4.556 -0.000 0.000 0.294 74 H C 2.363 177.681 175.328 -0.018 0.000 1.064 74 H CA 1.000 57.034 56.048 -0.024 0.000 1.330 74 H CB -0.020 29.768 29.762 0.043 0.000 1.395 74 H HN 0.128 nan 8.280 nan 0.000 0.541 75 R N 0.394 120.928 120.500 0.056 0.000 2.081 75 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 75 R C 1.684 177.980 176.300 -0.007 0.000 1.131 75 R CA 1.341 57.461 56.100 0.034 0.000 0.960 75 R CB -0.153 30.151 30.300 0.007 0.000 0.856 75 R HN 0.193 nan 8.270 nan 0.000 0.436 76 V N 1.317 121.204 119.914 -0.045 0.000 2.453 76 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 76 V C 1.595 177.608 176.094 -0.134 0.000 1.048 76 V CA 1.793 64.044 62.300 -0.081 0.000 1.049 76 V CB -0.403 31.368 31.823 -0.087 0.000 0.672 76 V HN 0.316 nan 8.190 nan 0.000 0.457 77 D N 0.285 120.594 120.400 -0.152 0.000 2.149 77 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 77 D C 2.120 178.266 176.300 -0.257 0.000 0.990 77 D CA 1.156 55.008 54.000 -0.245 0.000 0.839 77 D CB -0.209 40.444 40.800 -0.244 0.000 0.948 77 D HN 0.329 nan 8.370 nan 0.000 0.460 78 L N 0.452 121.607 121.223 -0.114 0.000 2.046 78 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 78 L C 2.531 179.327 176.870 -0.123 0.000 1.077 78 L CA 1.469 56.271 54.840 -0.062 0.000 0.747 78 L CB -0.539 41.565 42.059 0.076 0.000 0.896 78 L HN 0.095 nan 8.230 nan 0.000 0.432 79 G N -1.199 107.533 108.800 -0.114 0.000 2.404 79 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.215 79 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.215 79 G C 1.536 176.312 174.900 -0.207 0.000 1.174 79 G CA 1.152 46.184 45.100 -0.114 0.000 0.780 79 G HN 0.285 nan 8.290 nan 0.000 0.537 80 T N 1.561 115.925 114.554 -0.317 0.000 2.665 80 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 80 T C 2.389 176.672 174.700 -0.695 0.000 1.035 80 T CA 1.170 62.951 62.100 -0.531 0.000 1.151 80 T CB -0.262 68.196 68.868 -0.683 0.000 0.862 80 T HN 0.136 nan 8.240 nan 0.000 0.438 81 L N 0.219 121.048 121.223 -0.656 0.000 2.156 81 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 81 L C 3.001 179.730 176.870 -0.236 0.000 1.095 81 L CA 0.842 55.324 54.840 -0.597 0.000 0.770 81 L CB -0.454 40.927 42.059 -1.130 0.000 0.914 81 L HN 0.111 nan 8.230 nan 0.000 0.439 82 R N 0.593 120.967 120.500 -0.210 0.000 2.091 82 R HA -0.153 4.186 4.340 -0.000 0.000 0.238 82 R C 2.067 178.369 176.300 0.002 0.000 1.136 82 R CA 1.741 57.795 56.100 -0.077 0.000 0.959 82 R CB -0.498 29.782 30.300 -0.033 0.000 0.856 82 R HN 0.414 nan 8.270 nan 0.000 0.437 83 G N -0.624 108.155 108.800 -0.036 0.000 2.394 83 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.214 83 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.214 83 G C 1.143 176.098 174.900 0.093 0.000 1.176 83 G CA 0.222 45.337 45.100 0.024 0.000 0.786 83 G HN 0.271 nan 8.290 nan 0.000 0.533 84 Y N 0.202 120.387 120.300 -0.191 0.000 2.241 84 Y HA -0.097 4.452 4.550 -0.000 0.000 0.286 84 Y C 1.975 177.623 175.900 -0.420 0.000 1.166 84 Y CA 0.277 58.166 58.100 -0.352 0.000 1.203 84 Y CB -0.575 37.564 38.460 -0.535 0.000 0.977 84 Y HN 0.360 nan 8.280 nan 0.000 0.529 85 Y N -0.680 119.681 120.300 0.101 0.000 2.485 85 Y HA 0.159 4.708 4.550 -0.000 0.000 0.260 85 Y C 0.386 176.319 175.900 0.056 0.000 1.173 85 Y CA -0.369 57.780 58.100 0.081 0.000 1.252 85 Y CB -0.738 37.794 38.460 0.119 0.000 1.123 85 Y HN 0.116 nan 8.280 nan 0.000 0.524 86 N N 0.590 119.375 118.700 0.141 0.000 2.740 86 N HA -0.230 4.510 4.740 -0.000 0.000 0.248 86 N C -0.602 174.977 175.510 0.114 0.000 1.062 86 N CA 0.272 53.381 53.050 0.099 0.000 0.704 86 N CB -1.099 37.434 38.487 0.076 0.000 0.968 86 N HN 0.503 nan 8.380 nan 0.000 0.547 87 Q N 0.147 120.021 119.800 0.124 0.000 2.180 87 Q HA 0.563 4.903 4.340 -0.000 0.000 0.241 87 Q C 0.381 176.456 176.000 0.125 0.000 0.970 87 Q CA -0.689 55.196 55.803 0.137 0.000 0.919 87 Q CB 1.092 29.904 28.738 0.123 0.000 1.222 87 Q HN 0.391 nan 8.270 nan 0.000 0.482 88 S N -0.403 115.384 115.700 0.146 0.000 2.672 88 S HA 0.182 4.652 4.470 -0.000 0.000 0.276 88 S C 0.468 175.144 174.600 0.127 0.000 1.207 88 S CA -0.740 57.526 58.200 0.111 0.000 1.002 88 S CB 1.022 64.273 63.200 0.084 0.000 0.998 88 S HN 0.573 nan 8.310 nan 0.000 0.542 89 E N 0.454 120.706 120.200 0.087 0.000 2.516 89 E HA 0.016 4.366 4.350 -0.000 0.000 0.199 89 E C 1.686 178.329 176.600 0.072 0.000 1.069 89 E CA 0.596 57.045 56.400 0.080 0.000 0.876 89 E CB -0.207 29.525 29.700 0.053 0.000 0.843 89 E HN 0.752 nan 8.360 nan 0.000 0.530 90 A N 1.147 124.007 122.820 0.066 0.000 1.943 90 A HA 0.155 4.475 4.320 -0.000 0.000 0.213 90 A C 1.546 179.140 177.584 0.017 0.000 1.181 90 A CA 0.848 52.907 52.037 0.038 0.000 0.653 90 A CB -0.229 18.789 19.000 0.029 0.000 0.833 90 A HN 0.207 nan 8.150 nan 0.000 0.451 91 G N -0.395 108.416 108.800 0.017 0.000 2.476 91 G HA2 0.409 4.369 3.960 -0.000 0.000 0.269 91 G HA3 0.409 4.369 3.960 -0.000 0.000 0.269 91 G C -0.068 174.718 174.900 -0.189 0.000 1.195 91 G CA 0.425 45.453 45.100 -0.119 0.000 0.843 91 G HN 0.312 nan 8.290 nan 0.000 0.545 92 S N 0.258 115.793 115.700 -0.274 0.000 2.499 92 S HA 0.538 5.008 4.470 -0.000 0.000 0.279 92 S C -0.427 173.944 174.600 -0.381 0.000 1.219 92 S CA -0.620 57.468 58.200 -0.187 0.000 1.062 92 S CB 0.245 63.382 63.200 -0.104 0.000 0.978 92 S HN 0.629 nan 8.310 nan 0.000 0.489 93 H N 1.089 120.179 119.070 0.034 0.000 2.834 93 H HA 0.575 5.131 4.556 -0.000 0.000 0.369 93 H C -0.544 174.813 175.328 0.049 0.000 1.174 93 H CA -0.698 55.350 56.048 0.000 0.000 1.165 93 H CB 2.057 31.873 29.762 0.089 0.000 1.820 93 H HN 0.521 nan 8.280 nan 0.000 0.558 94 T N 1.544 116.175 114.554 0.129 0.000 2.841 94 T HA 0.490 4.840 4.350 -0.000 0.000 0.283 94 T C -0.851 174.006 174.700 0.263 0.000 1.000 94 T CA -0.748 61.445 62.100 0.155 0.000 0.977 94 T CB 1.266 70.174 68.868 0.067 0.000 0.979 94 T HN 0.213 nan 8.240 nan 0.000 0.446 95 V N 3.302 123.415 119.914 0.332 0.000 2.495 95 V HA 0.533 4.653 4.120 -0.000 0.000 0.298 95 V C -0.504 175.816 176.094 0.376 0.000 1.031 95 V CA -0.819 61.720 62.300 0.398 0.000 0.871 95 V CB 1.801 33.867 31.823 0.405 0.000 0.988 95 V HN 0.836 nan 8.190 nan 0.000 0.432 96 Q N 3.466 123.474 119.800 0.347 0.000 2.323 96 Q HA 0.604 4.944 4.340 -0.000 0.000 0.271 96 Q C -0.867 175.290 176.000 0.261 0.000 1.048 96 Q CA -0.635 55.347 55.803 0.299 0.000 0.792 96 Q CB 3.162 32.031 28.738 0.219 0.000 1.280 96 Q HN 0.606 nan 8.270 nan 0.000 0.441 97 R N 2.779 123.435 120.500 0.260 0.000 2.686 97 R HA 0.631 4.971 4.340 -0.000 0.000 0.286 97 R C -1.596 174.853 176.300 0.249 0.000 0.969 97 R CA -0.646 55.450 56.100 -0.006 0.000 0.898 97 R CB 1.783 31.940 30.300 -0.239 0.000 1.183 97 R HN 0.618 nan 8.270 nan 0.000 0.456 98 M N 5.011 124.694 119.600 0.139 0.000 2.271 98 M HA 0.298 4.778 4.480 -0.000 0.000 0.285 98 M C -2.171 174.275 176.300 0.243 0.000 1.059 98 M CA -0.656 54.724 55.300 0.133 0.000 0.940 98 M CB 1.695 34.380 32.600 0.142 0.000 1.636 98 M HN 0.651 nan 8.290 nan 0.000 0.460 99 Y N 1.990 122.448 120.300 0.263 0.000 2.562 99 Y HA 0.955 5.505 4.550 -0.000 0.000 0.345 99 Y C -0.482 175.649 175.900 0.386 0.000 1.045 99 Y CA -0.575 57.761 58.100 0.393 0.000 1.028 99 Y CB 1.366 40.143 38.460 0.529 0.000 1.297 99 Y HN 0.943 nan 8.280 nan 0.000 0.463 100 G N -0.310 108.926 108.800 0.726 0.000 2.317 100 G HA2 0.497 4.457 3.960 -0.000 0.000 0.293 100 G HA3 0.497 4.457 3.960 -0.000 0.000 0.293 100 G C -1.638 173.594 174.900 0.554 0.000 1.287 100 G CA -0.409 45.037 45.100 0.578 0.000 0.850 100 G HN 1.632 nan 8.290 nan 0.000 0.515 101 c N -1.030 117.815 118.600 0.409 0.000 3.090 101 c HA 0.902 5.472 4.570 -0.000 0.000 0.305 101 c C -1.487 172.728 174.090 0.208 0.000 1.292 101 c CA -1.207 55.319 56.329 0.329 0.000 1.482 101 c CB 1.723 44.417 42.510 0.307 0.000 1.897 101 c HN 0.724 nan 8.230 nan 0.000 0.469 102 D N 1.032 121.483 120.400 0.084 0.000 2.350 102 D HA 0.677 5.317 4.640 -0.000 0.000 0.245 102 D C -0.290 175.958 176.300 -0.087 0.000 1.036 102 D CA -0.068 53.947 54.000 0.026 0.000 0.848 102 D CB 2.140 42.967 40.800 0.045 0.000 1.307 102 D HN 0.980 nan 8.370 nan 0.000 0.469 103 V N -1.263 118.640 119.914 -0.019 0.000 2.914 103 V HA 0.957 5.077 4.120 -0.000 0.000 0.314 103 V C 0.582 176.698 176.094 0.037 0.000 1.084 103 V CA -0.756 61.548 62.300 0.007 0.000 0.963 103 V CB 1.555 33.407 31.823 0.048 0.000 1.025 103 V HN 0.500 nan 8.190 nan 0.000 0.432 104 G N 1.620 110.458 108.800 0.064 0.000 2.494 104 G HA2 0.372 4.332 3.960 -0.000 0.000 0.270 104 G HA3 0.372 4.332 3.960 -0.000 0.000 0.270 104 G C 1.108 176.097 174.900 0.150 0.000 1.423 104 G CA 0.155 45.294 45.100 0.065 0.000 1.055 104 G HN 1.517 nan 8.290 nan 0.000 0.536 105 S N -0.048 115.715 115.700 0.104 0.000 2.383 105 S HA -0.189 4.280 4.470 -0.000 0.000 0.229 105 S C 1.418 176.137 174.600 0.198 0.000 1.030 105 S CA 1.927 60.204 58.200 0.127 0.000 1.002 105 S CB -0.355 62.873 63.200 0.048 0.000 0.829 105 S HN 0.649 nan 8.310 nan 0.000 0.467 106 D N -1.490 119.007 120.400 0.160 0.000 2.328 106 D HA 0.026 4.666 4.640 -0.000 0.000 0.226 106 D C -0.237 176.224 176.300 0.269 0.000 1.066 106 D CA -0.357 53.708 54.000 0.108 0.000 0.861 106 D CB -0.787 40.048 40.800 0.058 0.000 0.912 106 D HN 0.458 nan 8.370 nan 0.000 0.521 107 W N 0.639 121.971 121.300 0.053 0.000 3.456 107 W HA -0.240 4.420 4.660 0.000 0.000 0.314 107 W C -0.330 176.220 176.519 0.051 0.000 1.192 107 W CA -0.597 56.783 57.345 0.058 0.000 0.654 107 W CB -2.599 26.878 29.460 0.028 0.000 2.251 107 W HN 0.091 nan 8.180 nan 0.000 1.360 108 R N 0.106 120.750 120.500 0.240 0.000 2.486 108 R HA 0.483 4.823 4.340 -0.000 0.000 0.286 108 R C 0.327 176.726 176.300 0.165 0.000 0.999 108 R CA -1.206 55.005 56.100 0.184 0.000 0.993 108 R CB 0.659 31.045 30.300 0.142 0.000 1.084 108 R HN -0.145 nan 8.270 nan 0.000 0.487 109 F N 2.355 122.334 119.950 0.049 0.000 2.623 109 F HA -0.140 4.387 4.527 -0.000 0.000 0.386 109 F C 0.455 176.273 175.800 0.030 0.000 1.068 109 F CA 0.540 58.559 58.000 0.032 0.000 1.265 109 F CB 0.455 39.462 39.000 0.012 0.000 1.026 109 F HN 0.400 nan 8.300 nan 0.000 0.568 110 L N 5.025 125.779 121.223 -0.783 0.000 2.713 110 L HA 0.441 4.781 4.340 -0.000 0.000 0.223 110 L C -0.119 176.286 176.870 -0.776 0.000 1.040 110 L CA 0.583 55.104 54.840 -0.532 0.000 0.894 110 L CB 0.041 41.953 42.059 -0.244 0.000 1.361 110 L HN 0.663 nan 8.230 nan 0.000 0.490 111 R N -1.729 118.137 120.500 -1.056 0.000 2.629 111 R HA 0.623 4.963 4.340 -0.000 0.000 0.266 111 R C -1.057 174.897 176.300 -0.576 0.000 1.051 111 R CA -0.274 55.380 56.100 -0.745 0.000 0.895 111 R CB 1.715 31.749 30.300 -0.442 0.000 1.246 111 R HN 0.103 nan 8.270 nan 0.000 0.459 112 G N 1.335 109.963 108.800 -0.287 0.000 2.524 112 G HA2 0.679 4.639 3.960 -0.000 0.000 0.310 112 G HA3 0.679 4.639 3.960 -0.000 0.000 0.310 112 G C -1.720 173.070 174.900 -0.184 0.000 1.279 112 G CA -0.279 44.870 45.100 0.081 0.000 0.974 112 G HN 0.334 nan 8.290 nan 0.000 0.484 113 Y N -0.548 119.930 120.300 0.298 0.000 2.553 113 Y HA 0.673 5.223 4.550 -0.000 0.000 0.347 113 Y C -0.311 175.853 175.900 0.440 0.000 1.019 113 Y CA -0.986 57.295 58.100 0.301 0.000 1.032 113 Y CB 2.970 41.575 38.460 0.241 0.000 1.284 113 Y HN 0.806 nan 8.280 nan 0.000 0.466 114 H N 1.720 121.082 119.070 0.486 0.000 3.267 114 H HA 0.417 4.973 4.556 -0.000 0.000 0.319 114 H C -1.641 174.032 175.328 0.575 0.000 1.191 114 H CA -0.529 55.822 56.048 0.506 0.000 1.562 114 H CB 0.797 30.806 29.762 0.412 0.000 2.076 114 H HN 0.709 nan 8.280 nan 0.000 0.429 115 Q N 3.114 123.004 119.800 0.149 0.000 2.630 115 Q HA 0.417 4.757 4.340 -0.000 0.000 0.295 115 Q C -1.723 174.451 176.000 0.289 0.000 0.944 115 Q CA -1.139 54.881 55.803 0.362 0.000 0.766 115 Q CB 2.269 31.233 28.738 0.376 0.000 1.471 115 Q HN 0.369 nan 8.270 nan 0.000 0.416 116 Y N -0.694 119.769 120.300 0.271 0.000 2.605 116 Y HA 0.858 5.408 4.550 -0.000 0.000 0.343 116 Y C -0.728 175.350 175.900 0.298 0.000 1.036 116 Y CA -0.648 57.618 58.100 0.277 0.000 1.065 116 Y CB 2.792 41.413 38.460 0.269 0.000 1.288 116 Y HN 0.917 nan 8.280 nan 0.000 0.481 117 A N 1.031 124.121 122.820 0.449 0.000 2.486 117 A HA 0.657 4.977 4.320 -0.000 0.000 0.300 117 A C -2.526 175.273 177.584 0.359 0.000 1.048 117 A CA -0.632 51.620 52.037 0.358 0.000 0.696 117 A CB 1.160 20.306 19.000 0.244 0.000 1.278 117 A HN 0.585 nan 8.150 nan 0.000 0.405 118 Y N 1.566 121.954 120.300 0.146 0.000 2.341 118 Y HA 0.434 4.984 4.550 -0.000 0.000 0.338 118 Y C -0.006 175.903 175.900 0.015 0.000 0.965 118 Y CA -0.973 57.147 58.100 0.033 0.000 1.108 118 Y CB 1.082 39.494 38.460 -0.079 0.000 1.180 118 Y HN 0.893 nan 8.280 nan 0.000 0.458 119 D N 4.405 124.533 120.400 -0.455 0.000 2.737 119 D HA -0.196 4.444 4.640 -0.000 0.000 0.233 119 D C 1.178 177.391 176.300 -0.146 0.000 1.155 119 D CA 1.934 55.718 54.000 -0.361 0.000 0.667 119 D CB -1.116 39.362 40.800 -0.538 0.000 1.060 119 D HN 1.211 nan 8.370 nan 0.000 0.427 120 G N -0.451 108.323 108.800 -0.044 0.000 2.176 120 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.253 120 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.253 120 G C 0.282 175.200 174.900 0.031 0.000 0.979 120 G CA 0.667 45.768 45.100 0.001 0.000 0.641 120 G HN 0.618 nan 8.290 nan 0.000 0.530 121 K N 1.017 121.447 120.400 0.050 0.000 2.345 121 K HA 0.407 4.727 4.320 -0.000 0.000 0.255 121 K C -0.516 176.187 176.600 0.172 0.000 0.934 121 K CA -0.898 55.442 56.287 0.088 0.000 0.801 121 K CB 0.877 33.410 32.500 0.054 0.000 1.137 121 K HN 0.059 nan 8.250 nan 0.000 0.424 122 D N 3.364 123.866 120.400 0.169 0.000 2.583 122 D HA -0.125 4.515 4.640 -0.000 0.000 0.232 122 D C 0.012 176.475 176.300 0.272 0.000 1.128 122 D CA 0.864 54.995 54.000 0.217 0.000 0.859 122 D CB 0.595 41.497 40.800 0.169 0.000 1.169 122 D HN 0.542 nan 8.370 nan 0.000 0.481 123 Y N 3.239 123.654 120.300 0.191 0.000 2.453 123 Y HA 0.335 4.884 4.550 -0.000 0.000 0.273 123 Y C 0.391 176.352 175.900 0.100 0.000 1.130 123 Y CA 0.274 58.468 58.100 0.157 0.000 1.271 123 Y CB 0.649 39.207 38.460 0.163 0.000 1.253 123 Y HN 0.422 nan 8.280 nan 0.000 0.512 124 I N 0.455 121.111 120.570 0.142 0.000 2.841 124 I HA 0.643 4.813 4.170 -0.000 0.000 0.298 124 I C -1.883 174.469 176.117 0.392 0.000 1.304 124 I CA -0.983 60.364 61.300 0.079 0.000 1.019 124 I CB 2.051 39.923 38.000 -0.212 0.000 1.282 124 I HN 0.162 nan 8.210 nan 0.000 0.432 125 A N 5.921 129.029 122.820 0.481 0.000 2.486 125 A HA 0.663 4.983 4.320 -0.000 0.000 0.300 125 A C -1.819 176.154 177.584 0.647 0.000 1.048 125 A CA -0.529 51.847 52.037 0.565 0.000 0.696 125 A CB 1.663 20.885 19.000 0.370 0.000 1.278 125 A HN 0.642 nan 8.150 nan 0.000 0.405 126 L N 1.667 123.201 121.223 0.518 0.000 2.360 126 L HA 0.375 4.715 4.340 -0.000 0.000 0.276 126 L C 0.332 177.197 176.870 -0.007 0.000 1.121 126 L CA 0.393 55.197 54.840 -0.061 0.000 0.845 126 L CB 0.045 42.036 42.059 -0.113 0.000 1.143 126 L HN 0.682 nan 8.230 nan 0.000 0.452 127 K N 3.482 123.817 120.400 -0.109 0.000 2.168 127 K HA 0.058 4.378 4.320 -0.000 0.000 0.258 127 K C 0.916 177.475 176.600 -0.067 0.000 1.010 127 K CA -0.149 56.117 56.287 -0.035 0.000 0.929 127 K CB 0.654 33.142 32.500 -0.021 0.000 0.998 127 K HN 0.704 nan 8.250 nan 0.000 0.479 128 E N 1.432 121.608 120.200 -0.040 0.000 2.147 128 E HA -0.279 4.071 4.350 -0.000 0.000 0.199 128 E C 1.005 177.583 176.600 -0.036 0.000 1.005 128 E CA 2.000 58.366 56.400 -0.056 0.000 0.810 128 E CB 0.071 29.748 29.700 -0.037 0.000 0.736 128 E HN 0.632 nan 8.360 nan 0.000 0.460 129 D N 0.094 120.472 120.400 -0.037 0.000 2.371 129 D HA -0.172 4.468 4.640 -0.000 0.000 0.221 129 D C 1.166 177.433 176.300 -0.055 0.000 0.986 129 D CA 0.426 54.408 54.000 -0.030 0.000 0.899 129 D CB -0.384 40.400 40.800 -0.027 0.000 0.902 129 D HN 0.415 nan 8.370 nan 0.000 0.530 130 L N -1.877 119.288 121.223 -0.096 0.000 4.367 130 L HA -0.315 4.025 4.340 -0.000 0.000 0.424 130 L C 1.408 178.165 176.870 -0.188 0.000 1.152 130 L CA 0.611 55.364 54.840 -0.145 0.000 0.974 130 L CB -1.420 40.592 42.059 -0.079 0.000 2.012 130 L HN 0.152 nan 8.230 nan 0.000 0.922 131 R N -0.794 119.599 120.500 -0.179 0.000 2.342 131 R HA 0.159 4.499 4.340 -0.000 0.000 0.204 131 R C 0.993 177.182 176.300 -0.185 0.000 0.882 131 R CA 0.840 56.856 56.100 -0.139 0.000 1.041 131 R CB 0.697 30.962 30.300 -0.058 0.000 1.188 131 R HN 0.510 nan 8.270 nan 0.000 0.598 132 S N -1.467 114.096 115.700 -0.229 0.000 2.798 132 S HA 0.567 5.037 4.470 -0.000 0.000 0.312 132 S C -1.115 173.276 174.600 -0.348 0.000 1.122 132 S CA -0.876 57.223 58.200 -0.167 0.000 0.949 132 S CB 1.209 64.406 63.200 -0.005 0.000 1.235 132 S HN 0.173 nan 8.310 nan 0.000 0.552 133 W N -0.343 121.022 121.300 0.108 0.000 2.936 133 W HA 0.541 5.201 4.660 -0.000 0.000 0.338 133 W C -0.857 175.711 176.519 0.081 0.000 1.121 133 W CA -0.602 56.819 57.345 0.127 0.000 1.209 133 W CB 2.095 31.643 29.460 0.146 0.000 1.420 133 W HN 0.519 nan 8.180 nan 0.000 0.516 134 T N 2.673 117.439 114.554 0.353 0.000 2.770 134 T HA 0.591 4.940 4.350 -0.000 0.000 0.297 134 T C -0.252 174.535 174.700 0.144 0.000 0.997 134 T CA -0.378 61.842 62.100 0.200 0.000 0.949 134 T CB 0.509 69.478 68.868 0.167 0.000 0.941 134 T HN 0.465 nan 8.240 nan 0.000 0.457 135 A N 2.719 125.565 122.820 0.044 0.000 2.258 135 A HA 0.791 5.110 4.320 -0.000 0.000 0.316 135 A C 1.130 178.651 177.584 -0.105 0.000 1.279 135 A CA -0.598 51.373 52.037 -0.110 0.000 0.876 135 A CB 0.426 19.307 19.000 -0.197 0.000 1.170 135 A HN 0.922 nan 8.150 nan 0.000 0.520 136 A N 3.097 125.840 122.820 -0.128 0.000 1.904 136 A HA 0.097 4.417 4.320 -0.000 0.000 0.207 136 A C 1.033 178.585 177.584 -0.053 0.000 1.231 136 A CA 1.848 53.852 52.037 -0.054 0.000 0.655 136 A CB -0.872 18.127 19.000 -0.003 0.000 0.875 136 A HN 0.856 nan 8.150 nan 0.000 0.478 137 D N -2.249 118.123 120.400 -0.047 0.000 2.403 137 D HA 0.305 4.945 4.640 -0.000 0.000 0.278 137 D C 0.874 177.117 176.300 -0.094 0.000 1.230 137 D CA -0.200 53.793 54.000 -0.012 0.000 1.062 137 D CB -0.113 40.755 40.800 0.115 0.000 1.119 137 D HN 0.138 nan 8.370 nan 0.000 0.557 138 M N -0.307 119.245 119.600 -0.080 0.000 2.156 138 M HA 0.139 4.619 4.480 -0.000 0.000 0.264 138 M C 1.822 177.980 176.300 -0.236 0.000 1.067 138 M CA 1.613 56.829 55.300 -0.139 0.000 1.131 138 M CB -1.061 31.474 32.600 -0.108 0.000 1.368 138 M HN 0.532 nan 8.290 nan 0.000 0.416 139 A N -0.299 122.374 122.820 -0.246 0.000 1.908 139 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 139 A C 2.309 179.728 177.584 -0.276 0.000 1.181 139 A CA 2.042 53.870 52.037 -0.348 0.000 0.627 139 A CB -1.423 17.294 19.000 -0.472 0.000 0.818 139 A HN 0.590 nan 8.150 nan 0.000 0.445 140 A N -1.242 121.357 122.820 -0.368 0.000 2.125 140 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 140 A C 2.013 179.246 177.584 -0.585 0.000 1.156 140 A CA 1.439 53.015 52.037 -0.768 0.000 0.671 140 A CB -0.387 18.007 19.000 -1.011 0.000 0.794 140 A HN 0.546 nan 8.150 nan 0.000 0.459 141 Q N -0.526 118.981 119.800 -0.489 0.000 2.167 141 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 141 Q C 2.072 177.597 176.000 -0.793 0.000 0.970 141 Q CA 1.927 57.349 55.803 -0.635 0.000 0.855 141 Q CB -0.780 27.675 28.738 -0.471 0.000 0.911 141 Q HN 0.689 nan 8.270 nan 0.000 0.438 142 T N 0.731 114.975 114.554 -0.516 0.000 2.746 142 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 142 T C 1.919 176.407 174.700 -0.353 0.000 1.039 142 T CA 1.799 63.672 62.100 -0.378 0.000 1.142 142 T CB -0.304 68.308 68.868 -0.427 0.000 0.866 142 T HN 0.319 nan 8.240 nan 0.000 0.444 143 T N 1.624 115.929 114.554 -0.415 0.000 2.777 143 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 143 T C 1.967 176.162 174.700 -0.841 0.000 1.040 143 T CA 1.144 62.842 62.100 -0.671 0.000 1.141 143 T CB -0.154 68.253 68.868 -0.768 0.000 0.868 143 T HN 0.370 nan 8.240 nan 0.000 0.444 144 K N 0.248 120.225 120.400 -0.706 0.000 2.057 144 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 144 K C 2.133 178.594 176.600 -0.232 0.000 1.049 144 K CA 1.519 57.481 56.287 -0.541 0.000 0.931 144 K CB -0.175 32.106 32.500 -0.365 0.000 0.714 144 K HN 0.598 nan 8.250 nan 0.000 0.440 145 H N -0.255 118.694 119.070 -0.202 0.000 2.321 145 H HA -0.113 4.442 4.556 -0.000 0.000 0.300 145 H C 2.225 177.499 175.328 -0.090 0.000 1.087 145 H CA 1.371 57.351 56.048 -0.114 0.000 1.319 145 H CB 0.079 29.775 29.762 -0.110 0.000 1.379 145 H HN 0.175 nan 8.280 nan 0.000 0.501 146 K N 0.602 120.994 120.400 -0.014 0.000 2.032 146 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 146 K C 1.648 178.334 176.600 0.144 0.000 1.048 146 K CA 1.651 57.948 56.287 0.017 0.000 0.927 146 K CB -0.086 32.377 32.500 -0.060 0.000 0.712 146 K HN 0.291 nan 8.250 nan 0.000 0.441 147 W N 1.704 122.884 121.300 -0.201 0.000 2.436 147 W HA -0.020 4.640 4.660 -0.000 0.000 0.284 147 W C 1.869 178.334 176.519 -0.090 0.000 1.225 147 W CA 0.645 57.855 57.345 -0.225 0.000 1.271 147 W CB -0.496 28.624 29.460 -0.566 0.000 1.114 147 W HN 0.294 nan 8.180 nan 0.000 0.559 148 E N -0.174 120.115 120.200 0.148 0.000 2.072 148 E HA -0.091 4.258 4.350 -0.000 0.000 0.190 148 E C 2.352 178.883 176.600 -0.115 0.000 0.982 148 E CA 1.276 57.734 56.400 0.096 0.000 0.803 148 E CB -0.385 29.391 29.700 0.126 0.000 0.755 148 E HN 0.089 nan 8.360 nan 0.000 0.453 149 A N 1.322 124.116 122.820 -0.043 0.000 1.933 149 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 149 A C 2.250 179.803 177.584 -0.053 0.000 1.175 149 A CA 1.585 53.586 52.037 -0.062 0.000 0.628 149 A CB -0.374 18.630 19.000 0.006 0.000 0.814 149 A HN 0.263 nan 8.150 nan 0.000 0.444 150 A N -2.143 120.680 122.820 0.005 0.000 2.251 150 A HA 0.327 4.646 4.320 -0.000 0.000 0.209 150 A C 0.618 178.270 177.584 0.113 0.000 1.187 150 A CA 0.584 52.663 52.037 0.070 0.000 0.823 150 A CB -0.647 18.391 19.000 0.063 0.000 0.846 150 A HN 0.707 nan 8.150 nan 0.000 0.486 151 H N -2.437 116.686 119.070 0.088 0.000 2.756 151 H HA -0.139 4.416 4.556 -0.000 0.000 0.315 151 H C 0.963 176.325 175.328 0.057 0.000 1.210 151 H CA 0.367 56.465 56.048 0.082 0.000 1.150 151 H CB -2.162 27.625 29.762 0.042 0.000 1.463 151 H HN 0.190 nan 8.280 nan 0.000 0.427 152 V N -0.817 119.163 119.914 0.111 0.000 2.427 152 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 152 V C 2.500 178.655 176.094 0.101 0.000 1.051 152 V CA 1.962 64.265 62.300 0.005 0.000 1.048 152 V CB -0.655 31.011 31.823 -0.261 0.000 0.666 152 V HN 0.789 nan 8.190 nan 0.000 0.456 153 A N 0.153 123.128 122.820 0.258 0.000 1.908 153 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 153 A C 2.121 179.695 177.584 -0.016 0.000 1.181 153 A CA 2.043 54.110 52.037 0.050 0.000 0.627 153 A CB -0.472 18.478 19.000 -0.083 0.000 0.818 153 A HN 0.561 nan 8.150 nan 0.000 0.445 154 E N 0.047 120.272 120.200 0.041 0.000 2.058 154 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 154 E C 2.240 178.831 176.600 -0.016 0.000 0.997 154 E CA 1.722 58.131 56.400 0.016 0.000 0.801 154 E CB -0.296 29.436 29.700 0.054 0.000 0.746 154 E HN 0.771 nan 8.360 nan 0.000 0.450 155 Q N 0.026 119.815 119.800 -0.018 0.000 2.124 155 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 155 Q C 2.262 178.224 176.000 -0.064 0.000 0.977 155 Q CA 1.069 56.843 55.803 -0.049 0.000 0.850 155 Q CB -0.161 28.529 28.738 -0.080 0.000 0.901 155 Q HN 0.306 nan 8.270 nan 0.000 0.429 156 L N 0.120 121.285 121.223 -0.097 0.000 2.056 156 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 156 L C 2.661 179.527 176.870 -0.007 0.000 1.078 156 L CA 0.984 55.766 54.840 -0.098 0.000 0.749 156 L CB -0.453 41.499 42.059 -0.178 0.000 0.901 156 L HN 0.200 nan 8.230 nan 0.000 0.433 157 R N 0.569 121.038 120.500 -0.051 0.000 2.096 157 R HA -0.248 4.092 4.340 -0.000 0.000 0.240 157 R C 2.341 178.586 176.300 -0.091 0.000 1.139 157 R CA 1.847 57.898 56.100 -0.082 0.000 0.952 157 R CB -0.324 29.919 30.300 -0.095 0.000 0.854 157 R HN 0.358 nan 8.270 nan 0.000 0.436 158 A N -0.011 122.778 122.820 -0.051 0.000 1.908 158 A HA -0.249 4.070 4.320 -0.000 0.000 0.218 158 A C 2.053 179.633 177.584 -0.007 0.000 1.181 158 A CA 1.619 53.631 52.037 -0.041 0.000 0.627 158 A CB -0.952 18.040 19.000 -0.014 0.000 0.818 158 A HN 0.678 nan 8.150 nan 0.000 0.445 159 Y N 0.480 120.741 120.300 -0.066 0.000 2.163 159 Y HA -0.122 4.428 4.550 -0.000 0.000 0.288 159 Y C 1.950 177.866 175.900 0.027 0.000 1.136 159 Y CA 1.868 59.953 58.100 -0.025 0.000 1.147 159 Y CB -0.320 38.097 38.460 -0.070 0.000 0.987 159 Y HN 0.201 nan 8.280 nan 0.000 0.509 160 L N 0.049 121.264 121.223 -0.014 0.000 2.083 160 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 160 L C 2.129 178.954 176.870 -0.074 0.000 1.083 160 L CA 1.879 56.730 54.840 0.019 0.000 0.752 160 L CB -0.496 41.692 42.059 0.214 0.000 0.899 160 L HN 0.304 nan 8.230 nan 0.000 0.433 161 E N -0.576 119.423 120.200 -0.335 0.000 2.318 161 E HA 0.015 4.365 4.350 -0.000 0.000 0.193 161 E C 1.752 178.214 176.600 -0.230 0.000 0.998 161 E CA 0.508 56.568 56.400 -0.567 0.000 0.859 161 E CB 0.199 29.443 29.700 -0.760 0.000 0.812 161 E HN 0.515 nan 8.360 nan 0.000 0.492 162 G N 0.748 109.446 108.800 -0.170 0.000 2.606 162 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.213 162 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.213 162 G C 1.365 176.219 174.900 -0.076 0.000 2.020 162 G CA 0.464 45.508 45.100 -0.094 0.000 0.814 162 G HN 0.021 nan 8.290 nan 0.000 0.685 163 T N 0.513 115.029 114.554 -0.063 0.000 2.649 163 T HA -0.312 4.038 4.350 -0.000 0.000 0.268 163 T C 2.290 176.979 174.700 -0.018 0.000 1.036 163 T CA 1.736 63.862 62.100 0.044 0.000 1.157 163 T CB -0.832 68.088 68.868 0.088 0.000 0.861 163 T HN 0.384 nan 8.240 nan 0.000 0.445 164 c N 0.962 119.313 118.600 -0.415 0.000 2.413 164 c HA -0.083 4.487 4.570 -0.000 0.000 0.277 164 c C 2.814 176.908 174.090 0.007 0.000 1.228 164 c CA 0.904 57.087 56.329 -0.243 0.000 1.731 164 c CB -1.267 41.041 42.510 -0.336 0.000 2.042 164 c HN 0.430 nan 8.230 nan 0.000 0.468 165 V N 0.730 120.651 119.914 0.011 0.000 2.343 165 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 165 V C 2.380 178.457 176.094 -0.028 0.000 1.051 165 V CA 2.449 64.773 62.300 0.041 0.000 1.036 165 V CB -0.856 31.032 31.823 0.109 0.000 0.654 165 V HN 0.609 nan 8.190 nan 0.000 0.451 166 E N -1.044 119.137 120.200 -0.032 0.000 2.038 166 E HA -0.274 4.076 4.350 -0.000 0.000 0.195 166 E C 2.009 178.452 176.600 -0.260 0.000 1.000 166 E CA 2.045 58.375 56.400 -0.117 0.000 0.803 166 E CB -0.249 29.392 29.700 -0.098 0.000 0.750 166 E HN 0.714 nan 8.360 nan 0.000 0.448 167 W N 0.486 121.637 121.300 -0.248 0.000 2.467 167 W HA -0.048 4.612 4.660 -0.000 0.000 0.275 167 W C 2.070 178.085 176.519 -0.840 0.000 1.239 167 W CA 0.132 57.169 57.345 -0.514 0.000 1.266 167 W CB -0.305 28.931 29.460 -0.373 0.000 1.112 167 W HN 0.136 nan 8.180 nan 0.000 0.576 168 L N 1.148 122.218 121.223 -0.256 0.000 1.994 168 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 168 L C 2.321 178.932 176.870 -0.432 0.000 1.071 168 L CA 1.919 56.616 54.840 -0.239 0.000 0.745 168 L CB -0.955 41.032 42.059 -0.120 0.000 0.892 168 L HN -0.089 nan 8.230 nan 0.000 0.431 169 R N -0.724 119.519 120.500 -0.429 0.000 2.096 169 R HA -0.201 4.139 4.340 -0.000 0.000 0.240 169 R C 2.487 178.571 176.300 -0.360 0.000 1.139 169 R CA 1.773 57.572 56.100 -0.502 0.000 0.952 169 R CB -0.572 29.651 30.300 -0.128 0.000 0.854 169 R HN 0.396 nan 8.270 nan 0.000 0.436 170 R N 0.168 120.450 120.500 -0.364 0.000 2.091 170 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 170 R C 1.916 178.098 176.300 -0.196 0.000 1.136 170 R CA 1.673 57.580 56.100 -0.321 0.000 0.959 170 R CB -0.219 29.759 30.300 -0.537 0.000 0.856 170 R HN 0.227 nan 8.270 nan 0.000 0.437 171 Y N 0.980 121.138 120.300 -0.237 0.000 2.181 171 Y HA -0.166 4.383 4.550 -0.000 0.000 0.288 171 Y C 2.295 177.818 175.900 -0.630 0.000 1.146 171 Y CA 0.782 58.650 58.100 -0.388 0.000 1.164 171 Y CB -0.814 37.381 38.460 -0.440 0.000 0.982 171 Y HN 0.044 nan 8.280 nan 0.000 0.515 172 L N -0.187 120.765 121.223 -0.451 0.000 2.012 172 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 172 L C 2.285 179.010 176.870 -0.242 0.000 1.073 172 L CA 1.719 56.247 54.840 -0.521 0.000 0.748 172 L CB -0.563 40.946 42.059 -0.917 0.000 0.891 172 L HN 0.251 nan 8.230 nan 0.000 0.431 173 E N 0.038 120.182 120.200 -0.093 0.000 2.017 173 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 173 E C 1.936 178.505 176.600 -0.051 0.000 0.997 173 E CA 1.375 57.785 56.400 0.017 0.000 0.804 173 E CB -0.224 29.504 29.700 0.047 0.000 0.757 173 E HN 0.504 nan 8.360 nan 0.000 0.448 174 N N 0.107 118.770 118.700 -0.061 0.000 2.037 174 N HA -0.154 4.586 4.740 -0.000 0.000 0.196 174 N C 1.519 177.004 175.510 -0.041 0.000 1.034 174 N CA 1.059 54.116 53.050 0.011 0.000 0.861 174 N CB -0.201 38.373 38.487 0.146 0.000 1.039 174 N HN 0.120 nan 8.380 nan 0.000 0.427 175 G N 0.877 109.466 108.800 -0.352 0.000 3.591 175 G HA2 0.015 3.974 3.960 -0.000 0.000 0.282 175 G HA3 0.015 3.974 3.960 -0.000 0.000 0.282 175 G C 0.911 175.601 174.900 -0.350 0.000 1.238 175 G CA -0.361 44.398 45.100 -0.567 0.000 0.993 175 G HN 0.208 nan 8.290 nan 0.000 0.542 176 K N 1.591 121.891 120.400 -0.166 0.000 2.044 176 K HA -0.274 4.045 4.320 -0.000 0.000 0.224 176 K C 2.323 178.898 176.600 -0.041 0.000 1.056 176 K CA 2.268 58.514 56.287 -0.069 0.000 0.962 176 K CB -0.098 32.395 32.500 -0.012 0.000 0.730 176 K HN 0.511 nan 8.250 nan 0.000 0.453 177 E N -0.895 119.292 120.200 -0.022 0.000 2.268 177 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 177 E C 1.625 178.213 176.600 -0.021 0.000 0.995 177 E CA 1.385 57.785 56.400 -0.001 0.000 0.836 177 E CB -0.116 29.594 29.700 0.015 0.000 0.763 177 E HN 0.347 nan 8.360 nan 0.000 0.491 178 T N 1.829 116.348 114.554 -0.058 0.000 2.818 178 T HA 0.097 4.447 4.350 -0.000 0.000 0.246 178 T C 2.025 176.639 174.700 -0.143 0.000 1.036 178 T CA 0.509 62.552 62.100 -0.095 0.000 1.160 178 T CB -0.171 68.701 68.868 0.006 0.000 0.869 178 T HN 0.056 nan 8.240 nan 0.000 0.419 179 L N 0.989 122.117 121.223 -0.158 0.000 2.141 179 L HA -0.010 4.330 4.340 -0.000 0.000 0.209 179 L C 2.196 179.150 176.870 0.140 0.000 1.094 179 L CA 1.222 56.039 54.840 -0.038 0.000 0.763 179 L CB -0.537 41.342 42.059 -0.300 0.000 0.908 179 L HN 0.289 nan 8.230 nan 0.000 0.437 180 Q N 0.517 120.366 119.800 0.082 0.000 2.222 180 Q HA 0.081 4.421 4.340 -0.000 0.000 0.206 180 Q C 0.309 176.429 176.000 0.199 0.000 0.877 180 Q CA -0.209 55.701 55.803 0.177 0.000 0.958 180 Q CB 0.297 29.117 28.738 0.138 0.000 1.075 180 Q HN 0.445 nan 8.270 nan 0.000 0.483 181 R N 0.719 121.345 120.500 0.211 0.000 2.500 181 R HA 0.359 4.699 4.340 -0.000 0.000 0.277 181 R C -0.692 175.840 176.300 0.386 0.000 1.026 181 R CA -0.134 56.094 56.100 0.213 0.000 1.058 181 R CB 0.918 31.281 30.300 0.106 0.000 1.078 181 R HN -0.148 nan 8.270 nan 0.000 0.509 182 T N -0.279 114.462 114.554 0.313 0.000 2.930 182 T HA 0.236 4.586 4.350 -0.000 0.000 0.313 182 T C -1.075 173.826 174.700 0.335 0.000 1.019 182 T CA -1.054 61.259 62.100 0.355 0.000 1.004 182 T CB 1.199 70.204 68.868 0.228 0.000 0.987 182 T HN 0.510 nan 8.240 nan 0.000 0.456 183 D N 3.166 123.818 120.400 0.420 0.000 2.347 183 D HA 0.473 5.113 4.640 -0.000 0.000 0.235 183 D C 0.426 176.903 176.300 0.295 0.000 1.149 183 D CA -0.143 54.044 54.000 0.312 0.000 0.850 183 D CB 1.374 42.354 40.800 0.300 0.000 1.061 183 D HN 0.870 nan 8.370 nan 0.000 0.487 184 A N 4.734 127.684 122.820 0.217 0.000 2.440 184 A HA 0.353 4.673 4.320 -0.000 0.000 0.251 184 A C -1.977 175.657 177.584 0.083 0.000 1.089 184 A CA -0.986 51.141 52.037 0.150 0.000 0.779 184 A CB -0.039 19.043 19.000 0.137 0.000 1.022 184 A HN 0.335 nan 8.150 nan 0.000 0.492 185 P HA 0.136 nan 4.420 nan 0.000 0.268 185 P C -0.852 176.517 177.300 0.115 0.000 1.205 185 P CA 0.021 63.174 63.100 0.088 0.000 0.771 185 P CB 0.547 32.172 31.700 -0.125 0.000 0.858 186 K N 1.654 122.161 120.400 0.178 0.000 2.253 186 K HA 0.365 4.685 4.320 -0.000 0.000 0.277 186 K C 0.390 177.116 176.600 0.209 0.000 1.053 186 K CA -0.210 56.172 56.287 0.158 0.000 0.892 186 K CB 0.525 33.114 32.500 0.148 0.000 1.102 186 K HN 0.473 nan 8.250 nan 0.000 0.469 187 T N 0.633 115.293 114.554 0.177 0.000 2.925 187 T HA 0.570 4.919 4.350 -0.000 0.000 0.285 187 T C -0.491 174.379 174.700 0.285 0.000 1.021 187 T CA -0.816 61.407 62.100 0.205 0.000 1.042 187 T CB 1.169 70.100 68.868 0.105 0.000 1.037 187 T HN 0.776 nan 8.240 nan 0.000 0.481 188 H N 0.654 119.853 119.070 0.215 0.000 2.950 188 H HA 0.548 5.104 4.556 -0.000 0.000 0.307 188 H C -2.148 173.395 175.328 0.359 0.000 1.403 188 H CA -1.154 55.018 56.048 0.207 0.000 1.145 188 H CB 1.594 31.423 29.762 0.113 0.000 1.844 188 H HN 0.738 nan 8.280 nan 0.000 0.515 189 M N 2.077 121.964 119.600 0.479 0.000 2.530 189 M HA 0.392 4.871 4.480 -0.000 0.000 0.307 189 M C -0.952 175.729 176.300 0.636 0.000 1.161 189 M CA -0.466 55.157 55.300 0.539 0.000 0.903 189 M CB 2.359 35.357 32.600 0.663 0.000 1.711 189 M HN 0.861 nan 8.290 nan 0.000 0.451 190 T N -0.843 113.961 114.554 0.417 0.000 2.908 190 T HA 0.519 4.869 4.350 -0.000 0.000 0.290 190 T C -1.157 173.383 174.700 -0.267 0.000 1.034 190 T CA -0.718 61.479 62.100 0.162 0.000 1.010 190 T CB 1.536 70.503 68.868 0.165 0.000 1.068 190 T HN 0.719 nan 8.240 nan 0.000 0.481 191 H N 1.288 119.955 119.070 -0.671 0.000 2.609 191 H HA 0.420 4.976 4.556 -0.000 0.000 0.344 191 H C -1.365 173.558 175.328 -0.675 0.000 1.040 191 H CA -0.427 55.156 56.048 -0.776 0.000 1.216 191 H CB 1.228 30.352 29.762 -1.063 0.000 1.529 191 H HN 0.890 nan 8.280 nan 0.000 0.519 192 H N 2.054 120.952 119.070 -0.287 0.000 2.924 192 H HA 0.391 4.947 4.556 -0.000 0.000 0.333 192 H C -0.412 174.800 175.328 -0.195 0.000 0.979 192 H CA -0.549 55.411 56.048 -0.147 0.000 1.326 192 H CB 1.527 31.204 29.762 -0.141 0.000 1.600 192 H HN 0.687 nan 8.280 nan 0.000 0.520 193 A N 2.709 125.540 122.820 0.018 0.000 2.444 193 A HA 0.245 4.565 4.320 -0.000 0.000 0.287 193 A C 1.431 178.988 177.584 -0.044 0.000 1.195 193 A CA -0.140 51.881 52.037 -0.027 0.000 0.858 193 A CB -0.555 18.460 19.000 0.026 0.000 1.117 193 A HN 0.775 nan 8.150 nan 0.000 0.521 194 V N 1.425 121.278 119.914 -0.101 0.000 3.041 194 V HA 0.130 4.250 4.120 -0.000 0.000 0.260 194 V C 0.903 176.955 176.094 -0.070 0.000 1.105 194 V CA 1.459 63.702 62.300 -0.096 0.000 1.125 194 V CB -1.754 29.986 31.823 -0.138 0.000 0.730 194 V HN 1.209 nan 8.190 nan 0.000 0.479 195 S N 0.042 115.702 115.700 -0.067 0.000 2.873 195 S HA 0.222 4.692 4.470 -0.000 0.000 0.303 195 S C 0.464 175.089 174.600 0.041 0.000 1.222 195 S CA 0.074 58.271 58.200 -0.005 0.000 0.923 195 S CB 0.897 64.092 63.200 -0.009 0.000 1.286 195 S HN 0.400 nan 8.310 nan 0.000 0.571 196 D N 0.427 120.914 120.400 0.145 0.000 2.277 196 D HA -0.089 4.551 4.640 -0.000 0.000 0.208 196 D C 1.049 177.464 176.300 0.191 0.000 0.962 196 D CA 1.374 55.460 54.000 0.143 0.000 0.865 196 D CB -0.487 40.388 40.800 0.125 0.000 0.939 196 D HN 0.830 nan 8.370 nan 0.000 0.510 197 H N -1.189 117.873 119.070 -0.014 0.000 3.230 197 H HA 0.455 5.011 4.556 -0.000 0.000 0.259 197 H C -0.440 174.869 175.328 -0.033 0.000 1.195 197 H CA -0.464 55.576 56.048 -0.014 0.000 1.112 197 H CB 0.194 29.950 29.762 -0.010 0.000 1.638 197 H HN 0.050 nan 8.280 nan 0.000 0.624 198 E N 0.698 120.694 120.200 -0.340 0.000 2.340 198 E HA 0.744 5.094 4.350 -0.000 0.000 0.273 198 E C -1.277 175.174 176.600 -0.249 0.000 0.891 198 E CA -1.109 55.084 56.400 -0.345 0.000 0.757 198 E CB 2.922 32.347 29.700 -0.457 0.000 1.231 198 E HN 0.355 nan 8.360 nan 0.000 0.439 199 A N 1.386 124.021 122.820 -0.308 0.000 2.515 199 A HA 0.635 4.955 4.320 -0.000 0.000 0.298 199 A C -0.819 176.454 177.584 -0.519 0.000 1.059 199 A CA -0.663 51.132 52.037 -0.403 0.000 0.698 199 A CB 1.905 20.593 19.000 -0.519 0.000 1.289 199 A HN 0.408 nan 8.150 nan 0.000 0.404 200 T N 2.006 116.279 114.554 -0.467 0.000 2.767 200 T HA 0.511 4.861 4.350 -0.000 0.000 0.288 200 T C -0.664 173.729 174.700 -0.512 0.000 0.963 200 T CA 0.035 61.882 62.100 -0.422 0.000 1.019 200 T CB 0.260 68.973 68.868 -0.257 0.000 0.923 200 T HN 0.344 nan 8.240 nan 0.000 0.468 201 L N 3.926 124.788 121.223 -0.600 0.000 2.265 201 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 201 L C 0.266 176.995 176.870 -0.234 0.000 1.033 201 L CA -0.232 54.291 54.840 -0.527 0.000 0.814 201 L CB 1.106 42.703 42.059 -0.770 0.000 1.203 201 L HN 0.472 nan 8.230 nan 0.000 0.423 202 R N 2.730 123.253 120.500 0.037 0.000 2.494 202 R HA 0.584 4.924 4.340 -0.000 0.000 0.305 202 R C -1.304 175.172 176.300 0.294 0.000 0.959 202 R CA -0.383 55.783 56.100 0.111 0.000 0.864 202 R CB 1.369 31.558 30.300 -0.186 0.000 1.159 202 R HN 0.691 nan 8.270 nan 0.000 0.446 203 c N 6.454 125.244 118.600 0.317 0.000 2.281 203 c HA 0.585 5.155 4.570 -0.000 0.000 0.325 203 c C -1.079 172.992 174.090 -0.032 0.000 1.282 203 c CA -0.652 55.751 56.329 0.123 0.000 1.640 203 c CB -0.547 41.836 42.510 -0.212 0.000 2.288 203 c HN 0.895 nan 8.230 nan 0.000 0.507 204 W N 4.086 125.349 121.300 -0.062 0.000 2.496 204 W HA 0.619 5.279 4.660 -0.001 0.000 0.327 204 W C -0.000 176.543 176.519 0.040 0.000 1.086 204 W CA -0.435 56.892 57.345 -0.030 0.000 1.222 204 W CB 1.379 30.641 29.460 -0.330 0.000 1.304 204 W HN 0.890 nan 8.180 nan 0.000 0.547 205 A N 4.335 127.401 122.820 0.409 0.000 2.375 205 A HA 0.803 5.122 4.320 -0.000 0.000 0.291 205 A C -1.386 176.562 177.584 0.607 0.000 1.160 205 A CA -0.548 51.695 52.037 0.344 0.000 0.747 205 A CB 0.367 19.420 19.000 0.088 0.000 1.170 205 A HN 0.671 nan 8.150 nan 0.000 0.458 206 L N 1.049 122.572 121.223 0.501 0.000 2.323 206 L HA 0.627 4.967 4.340 -0.000 0.000 0.265 206 L C 1.025 178.062 176.870 0.277 0.000 1.012 206 L CA -0.886 54.185 54.840 0.385 0.000 0.820 206 L CB 1.959 44.190 42.059 0.287 0.000 1.334 206 L HN 0.829 nan 8.230 nan 0.000 0.427 207 S N 1.209 116.958 115.700 0.081 0.000 3.682 207 S HA -0.204 4.266 4.470 -0.000 0.000 0.354 207 S C -0.295 174.376 174.600 0.118 0.000 1.034 207 S CA 0.654 58.877 58.200 0.039 0.000 1.084 207 S CB -1.205 62.039 63.200 0.074 0.000 0.903 207 S HN 0.484 nan 8.310 nan 0.000 0.470 208 F N -0.449 119.576 119.950 0.125 0.000 2.440 208 F HA 0.841 5.367 4.527 -0.000 0.000 0.328 208 F C -0.501 175.513 175.800 0.357 0.000 1.070 208 F CA -1.413 56.637 58.000 0.083 0.000 1.011 208 F CB 0.644 39.468 39.000 -0.293 0.000 1.226 208 F HN 0.123 nan 8.300 nan 0.000 0.491 209 Y N 2.539 123.139 120.300 0.500 0.000 2.436 209 Y HA 0.441 4.991 4.550 -0.001 0.000 0.327 209 Y C -2.979 173.229 175.900 0.513 0.000 1.138 209 Y CA -2.355 56.044 58.100 0.499 0.000 1.042 209 Y CB 2.242 40.897 38.460 0.326 0.000 1.302 209 Y HN 0.524 nan 8.280 nan 0.000 0.439 210 P HA 0.192 nan 4.420 nan 0.000 0.277 210 P C -0.006 177.275 177.300 -0.030 0.000 1.276 210 P CA 0.418 63.118 63.100 -0.667 0.000 0.788 210 P CB 1.097 32.449 31.700 -0.581 0.000 1.114 211 A N -0.625 121.968 122.820 -0.378 0.000 2.024 211 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 211 A C 1.166 178.752 177.584 0.003 0.000 1.164 211 A CA 1.240 53.017 52.037 -0.434 0.000 0.643 211 A CB -1.114 17.210 19.000 -1.126 0.000 0.806 211 A HN 0.564 nan 8.150 nan 0.000 0.451 212 E N -0.269 119.887 120.200 -0.073 0.000 2.417 212 E HA 0.445 4.795 4.350 -0.000 0.000 0.261 212 E C -0.625 175.967 176.600 -0.014 0.000 1.000 212 E CA 0.414 56.768 56.400 -0.077 0.000 0.919 212 E CB 0.063 29.674 29.700 -0.149 0.000 0.955 212 E HN 0.410 nan 8.360 nan 0.000 0.455 213 I N 2.557 123.097 120.570 -0.050 0.000 2.882 213 I HA 0.279 4.449 4.170 -0.000 0.000 0.298 213 I C -1.347 174.711 176.117 -0.098 0.000 1.462 213 I CA -0.294 60.951 61.300 -0.092 0.000 1.000 213 I CB 2.246 40.038 38.000 -0.347 0.000 1.340 213 I HN 0.374 nan 8.210 nan 0.000 0.462 214 T N 6.703 121.200 114.554 -0.094 0.000 2.815 214 T HA 0.570 4.919 4.350 -0.000 0.000 0.289 214 T C -1.145 173.507 174.700 -0.080 0.000 1.000 214 T CA -0.264 61.792 62.100 -0.073 0.000 0.958 214 T CB 1.139 69.975 68.868 -0.054 0.000 0.944 214 T HN 0.297 nan 8.240 nan 0.000 0.442 215 L N 4.767 125.944 121.223 -0.077 0.000 2.372 215 L HA 0.743 5.083 4.340 -0.000 0.000 0.274 215 L C -0.028 176.808 176.870 -0.057 0.000 0.988 215 L CA 0.039 54.826 54.840 -0.088 0.000 0.833 215 L CB 1.435 43.438 42.059 -0.094 0.000 1.236 215 L HN 0.840 nan 8.230 nan 0.000 0.410 216 T N -0.298 114.218 114.554 -0.064 0.000 2.864 216 T HA 0.628 4.978 4.350 -0.000 0.000 0.299 216 T C -1.094 173.604 174.700 -0.003 0.000 1.166 216 T CA -0.700 61.405 62.100 0.008 0.000 1.007 216 T CB 1.052 69.930 68.868 0.017 0.000 1.219 216 T HN 0.435 nan 8.240 nan 0.000 0.506 217 W N 0.423 121.799 121.300 0.127 0.000 2.689 217 W HA 0.676 5.336 4.660 -0.000 0.000 0.340 217 W C -0.031 176.583 176.519 0.158 0.000 1.060 217 W CA -0.547 56.911 57.345 0.190 0.000 1.218 217 W CB 2.170 31.742 29.460 0.186 0.000 1.410 217 W HN 0.717 nan 8.180 nan 0.000 0.528 218 Q N 1.861 121.977 119.800 0.527 0.000 2.421 218 Q HA 0.498 4.838 4.340 -0.000 0.000 0.280 218 Q C -1.088 174.997 176.000 0.142 0.000 1.085 218 Q CA -1.326 54.626 55.803 0.249 0.000 0.807 218 Q CB 3.224 32.044 28.738 0.136 0.000 1.405 218 Q HN 0.374 nan 8.270 nan 0.000 0.419 219 R N 1.498 121.942 120.500 -0.094 0.000 2.409 219 R HA 0.193 4.533 4.340 -0.000 0.000 0.313 219 R C -1.092 175.107 176.300 -0.170 0.000 0.953 219 R CA -0.151 55.712 56.100 -0.395 0.000 0.849 219 R CB 0.649 30.576 30.300 -0.622 0.000 1.171 219 R HN 0.672 nan 8.270 nan 0.000 0.458 220 D N 3.393 123.729 120.400 -0.106 0.000 2.911 220 D HA -0.191 4.449 4.640 -0.000 0.000 0.227 220 D C 0.769 177.065 176.300 -0.007 0.000 1.164 220 D CA 1.898 55.876 54.000 -0.037 0.000 0.782 220 D CB -1.125 39.645 40.800 -0.049 0.000 1.094 220 D HN 1.065 nan 8.370 nan 0.000 0.425 221 G N -0.685 108.127 108.800 0.022 0.000 2.184 221 G HA2 -0.356 3.603 3.960 -0.000 0.000 0.264 221 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.264 221 G C 0.068 174.955 174.900 -0.022 0.000 0.975 221 G CA 0.728 45.838 45.100 0.018 0.000 0.642 221 G HN 0.545 nan 8.290 nan 0.000 0.536 222 E N 0.898 121.082 120.200 -0.026 0.000 2.319 222 E HA 0.517 4.867 4.350 -0.000 0.000 0.268 222 E C -0.346 176.243 176.600 -0.018 0.000 1.050 222 E CA -0.805 55.578 56.400 -0.029 0.000 0.878 222 E CB 0.835 30.515 29.700 -0.035 0.000 1.066 222 E HN 0.293 nan 8.360 nan 0.000 0.406 223 D N 1.380 121.771 120.400 -0.015 0.000 2.400 223 D HA -0.007 4.632 4.640 -0.000 0.000 0.238 223 D C 0.279 176.598 176.300 0.031 0.000 1.157 223 D CA 0.489 54.492 54.000 0.005 0.000 0.889 223 D CB 0.529 41.328 40.800 -0.002 0.000 1.199 223 D HN 0.254 nan 8.370 nan 0.000 0.436 224 Q N 0.404 120.247 119.800 0.072 0.000 2.038 224 Q HA 0.074 4.413 4.340 -0.000 0.000 0.240 224 Q C 0.819 176.877 176.000 0.097 0.000 0.831 224 Q CA 0.025 55.888 55.803 0.099 0.000 1.068 224 Q CB 0.618 29.464 28.738 0.179 0.000 1.241 224 Q HN 0.510 nan 8.270 nan 0.000 0.435 225 T N 0.334 114.928 114.554 0.067 0.000 2.624 225 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 225 T C 1.646 176.373 174.700 0.044 0.000 1.041 225 T CA 1.626 63.759 62.100 0.055 0.000 1.159 225 T CB -0.017 68.868 68.868 0.029 0.000 0.863 225 T HN 0.349 nan 8.240 nan 0.000 0.434 226 Q N 0.884 120.703 119.800 0.032 0.000 2.364 226 Q HA -0.055 4.284 4.340 -0.000 0.000 0.207 226 Q C 1.187 177.201 176.000 0.023 0.000 0.970 226 Q CA 0.933 56.748 55.803 0.021 0.000 0.888 226 Q CB 0.004 28.750 28.738 0.014 0.000 0.951 226 Q HN 0.636 nan 8.270 nan 0.000 0.469 227 D N -0.047 120.375 120.400 0.036 0.000 2.395 227 D HA 0.048 4.688 4.640 -0.000 0.000 0.213 227 D C -0.218 176.096 176.300 0.024 0.000 1.110 227 D CA 0.261 54.276 54.000 0.025 0.000 0.835 227 D CB 0.722 41.543 40.800 0.035 0.000 0.965 227 D HN 0.006 nan 8.370 nan 0.000 0.505 228 T N 1.074 115.662 114.554 0.057 0.000 2.771 228 T HA 0.217 4.567 4.350 -0.000 0.000 0.281 228 T C -0.042 174.704 174.700 0.076 0.000 0.982 228 T CA -0.590 61.564 62.100 0.089 0.000 0.978 228 T CB 2.515 71.493 68.868 0.182 0.000 0.930 228 T HN -0.012 nan 8.240 nan 0.000 0.447 229 E N 2.947 123.204 120.200 0.096 0.000 2.229 229 E HA 0.448 4.797 4.350 -0.000 0.000 0.283 229 E C -1.195 175.455 176.600 0.083 0.000 1.030 229 E CA -0.721 55.735 56.400 0.093 0.000 0.836 229 E CB 0.507 30.311 29.700 0.174 0.000 1.068 229 E HN 0.400 nan 8.360 nan 0.000 0.401 230 L N 6.728 127.910 121.223 -0.068 0.000 2.406 230 L HA 0.320 4.660 4.340 -0.000 0.000 0.270 230 L C -0.987 175.678 176.870 -0.341 0.000 0.982 230 L CA -0.861 53.878 54.840 -0.168 0.000 0.843 230 L CB 1.524 43.545 42.059 -0.064 0.000 1.225 230 L HN 0.487 nan 8.230 nan 0.000 0.412 231 V N 1.417 120.927 119.914 -0.674 0.000 3.003 231 V HA 0.438 4.558 4.120 -0.000 0.000 0.305 231 V C 0.412 176.289 176.094 -0.361 0.000 1.078 231 V CA -0.605 61.317 62.300 -0.629 0.000 1.083 231 V CB 1.144 32.348 31.823 -1.033 0.000 1.039 231 V HN 0.932 nan 8.190 nan 0.000 0.481 232 E N 1.526 121.578 120.200 -0.247 0.000 2.384 232 E HA 0.132 4.482 4.350 -0.000 0.000 0.266 232 E C -0.038 176.502 176.600 -0.100 0.000 1.012 232 E CA -0.278 56.038 56.400 -0.140 0.000 0.901 232 E CB 0.569 30.207 29.700 -0.104 0.000 0.967 232 E HN 0.914 nan 8.360 nan 0.000 0.435 233 T N 4.958 119.495 114.554 -0.029 0.000 2.934 233 T HA 0.036 4.386 4.350 -0.000 0.000 0.306 233 T C 0.066 174.826 174.700 0.100 0.000 1.042 233 T CA 0.318 62.465 62.100 0.079 0.000 1.145 233 T CB 0.115 69.047 68.868 0.107 0.000 0.982 233 T HN 0.450 nan 8.240 nan 0.000 0.544 234 R N 3.276 123.870 120.500 0.158 0.000 2.750 234 R HA 0.591 4.931 4.340 -0.000 0.000 0.281 234 R C -3.225 173.190 176.300 0.191 0.000 0.972 234 R CA -2.493 53.697 56.100 0.150 0.000 0.912 234 R CB 1.504 31.850 30.300 0.076 0.000 1.187 234 R HN 0.274 nan 8.270 nan 0.000 0.464 235 P HA 0.094 nan 4.420 nan 0.000 0.282 235 P C 0.023 177.236 177.300 -0.144 0.000 1.262 235 P CA -0.162 62.859 63.100 -0.132 0.000 0.773 235 P CB 1.751 33.415 31.700 -0.060 0.000 0.879 236 A N 3.677 126.351 122.820 -0.243 0.000 2.015 236 A HA 0.198 4.517 4.320 -0.000 0.000 0.219 236 A C 1.711 179.225 177.584 -0.115 0.000 1.163 236 A CA 1.606 53.563 52.037 -0.134 0.000 0.646 236 A CB -1.281 17.632 19.000 -0.146 0.000 0.806 236 A HN 0.692 nan 8.150 nan 0.000 0.448 237 G N -0.439 108.264 108.800 -0.163 0.000 2.201 237 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.212 237 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.212 237 G C 0.234 175.068 174.900 -0.110 0.000 0.994 237 G CA 0.754 45.787 45.100 -0.111 0.000 0.644 237 G HN 0.849 nan 8.290 nan 0.000 0.508 238 D N -0.385 119.934 120.400 -0.135 0.000 2.501 238 D HA 0.457 5.096 4.640 -0.000 0.000 0.224 238 D C 1.617 177.840 176.300 -0.128 0.000 1.202 238 D CA 0.459 54.395 54.000 -0.107 0.000 0.829 238 D CB -0.207 40.543 40.800 -0.083 0.000 1.023 238 D HN 1.533 nan 8.370 nan 0.000 0.499 239 G N 0.205 108.893 108.800 -0.187 0.000 2.234 239 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.235 239 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.235 239 G C 0.541 175.283 174.900 -0.263 0.000 0.997 239 G CA 0.360 45.352 45.100 -0.180 0.000 0.623 239 G HN 0.815 nan 8.290 nan 0.000 0.514 240 T N -1.280 113.073 114.554 -0.336 0.000 2.923 240 T HA 0.803 5.153 4.350 -0.000 0.000 0.281 240 T C -0.147 174.079 174.700 -0.790 0.000 0.995 240 T CA -0.664 61.245 62.100 -0.318 0.000 0.985 240 T CB 2.046 70.836 68.868 -0.130 0.000 1.114 240 T HN 0.449 nan 8.240 nan 0.000 0.548 241 F N -0.398 119.269 119.950 -0.471 0.000 2.611 241 F HA 0.629 5.156 4.527 -0.001 0.000 0.324 241 F C 0.322 175.552 175.800 -0.950 0.000 1.061 241 F CA -1.007 56.599 58.000 -0.657 0.000 0.954 241 F CB 2.349 40.972 39.000 -0.629 0.000 1.301 241 F HN 0.588 nan 8.300 nan 0.000 0.482 242 Q N 0.814 120.502 119.800 -0.186 0.000 2.451 242 Q HA 0.679 5.019 4.340 -0.000 0.000 0.281 242 Q C -1.455 174.761 176.000 0.361 0.000 1.099 242 Q CA -1.330 54.570 55.803 0.161 0.000 0.806 242 Q CB 3.741 32.628 28.738 0.249 0.000 1.419 242 Q HN 0.520 nan 8.270 nan 0.000 0.427 243 K N 1.324 121.988 120.400 0.442 0.000 2.598 243 K HA 0.415 4.734 4.320 -0.000 0.000 0.271 243 K C -2.065 174.604 176.600 0.115 0.000 0.947 243 K CA -0.582 55.816 56.287 0.185 0.000 0.854 243 K CB 1.777 34.399 32.500 0.204 0.000 1.401 243 K HN 0.777 nan 8.250 nan 0.000 0.415 244 W N 1.298 122.480 121.300 -0.197 0.000 3.033 244 W HA 0.828 5.487 4.660 -0.001 0.000 0.336 244 W C -1.867 174.511 176.519 -0.234 0.000 1.173 244 W CA -1.080 56.011 57.345 -0.422 0.000 1.185 244 W CB 1.470 30.267 29.460 -1.105 0.000 1.425 244 W HN 0.672 nan 8.180 nan 0.000 0.536 245 A N 1.624 124.648 122.820 0.339 0.000 2.393 245 A HA 0.895 5.215 4.320 -0.000 0.000 0.306 245 A C -1.394 176.569 177.584 0.631 0.000 1.050 245 A CA -0.550 51.736 52.037 0.416 0.000 0.724 245 A CB 1.373 20.533 19.000 0.266 0.000 1.248 245 A HN 1.319 nan 8.150 nan 0.000 0.424 246 A N 1.172 124.276 122.820 0.472 0.000 2.475 246 A HA 0.834 5.154 4.320 -0.000 0.000 0.301 246 A C -0.580 176.895 177.584 -0.181 0.000 1.059 246 A CA -0.257 51.852 52.037 0.119 0.000 0.710 246 A CB 1.495 20.468 19.000 -0.046 0.000 1.288 246 A HN 2.136 nan 8.150 nan 0.000 0.408 247 V N -0.445 119.111 119.914 -0.598 0.000 2.735 247 V HA 0.774 4.894 4.120 -0.000 0.000 0.310 247 V C -0.455 175.292 176.094 -0.578 0.000 1.061 247 V CA -0.871 61.071 62.300 -0.597 0.000 0.913 247 V CB 1.394 32.708 31.823 -0.849 0.000 1.005 247 V HN 0.646 nan 8.190 nan 0.000 0.428 248 V N 4.439 124.111 119.914 -0.403 0.000 2.368 248 V HA 0.346 4.466 4.120 -0.000 0.000 0.266 248 V C 0.178 176.025 176.094 -0.412 0.000 1.045 248 V CA -0.208 61.867 62.300 -0.375 0.000 0.899 248 V CB 1.197 32.871 31.823 -0.249 0.000 1.006 248 V HN 0.741 nan 8.190 nan 0.000 0.470 249 V N 8.396 127.995 119.914 -0.524 0.000 2.439 249 V HA 0.355 4.475 4.120 -0.000 0.000 0.282 249 V C -2.272 173.664 176.094 -0.264 0.000 1.039 249 V CA -2.107 59.893 62.300 -0.500 0.000 0.913 249 V CB 1.857 33.250 31.823 -0.716 0.000 0.983 249 V HN 0.698 nan 8.190 nan 0.000 0.460 250 P HA 0.181 nan 4.420 nan 0.000 0.276 250 P C -0.237 177.048 177.300 -0.025 0.000 1.243 250 P CA -0.012 63.051 63.100 -0.061 0.000 0.768 250 P CB 0.475 32.188 31.700 0.022 0.000 0.856 251 S N 2.733 118.421 115.700 -0.021 0.000 2.593 251 S HA 0.256 4.726 4.470 -0.000 0.000 0.300 251 S C 1.615 176.249 174.600 0.057 0.000 1.267 251 S CA 1.285 59.501 58.200 0.026 0.000 1.065 251 S CB -0.608 62.619 63.200 0.045 0.000 0.807 251 S HN 0.907 nan 8.310 nan 0.000 0.499 252 G N 2.876 111.720 108.800 0.073 0.000 2.232 252 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.226 252 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.226 252 G C 0.349 175.312 174.900 0.104 0.000 0.996 252 G CA 0.079 45.229 45.100 0.082 0.000 0.626 252 G HN 0.641 nan 8.290 nan 0.000 0.509 253 Q N -0.104 119.767 119.800 0.119 0.000 2.188 253 Q HA 0.323 4.663 4.340 -0.000 0.000 0.212 253 Q C 1.644 177.805 176.000 0.268 0.000 0.846 253 Q CA 0.089 56.003 55.803 0.185 0.000 0.989 253 Q CB 0.364 29.237 28.738 0.226 0.000 1.114 253 Q HN 0.519 nan 8.270 nan 0.000 0.488 254 E N 1.257 121.577 120.200 0.200 0.000 2.070 254 E HA -0.274 4.076 4.350 -0.000 0.000 0.197 254 E C 1.733 178.540 176.600 0.346 0.000 1.004 254 E CA 1.775 58.317 56.400 0.237 0.000 0.805 254 E CB -0.019 29.843 29.700 0.270 0.000 0.744 254 E HN 0.411 nan 8.360 nan 0.000 0.451 255 Q N 0.425 120.391 119.800 0.277 0.000 2.297 255 Q HA -0.120 4.220 4.340 -0.000 0.000 0.208 255 Q C 1.612 177.742 176.000 0.217 0.000 0.981 255 Q CA 1.418 57.361 55.803 0.234 0.000 0.876 255 Q CB -0.324 28.509 28.738 0.160 0.000 0.921 255 Q HN 0.202 nan 8.270 nan 0.000 0.446 256 R N -0.751 119.881 120.500 0.220 0.000 2.153 256 R HA 0.053 4.393 4.340 -0.000 0.000 0.218 256 R C -0.103 176.216 176.300 0.032 0.000 1.072 256 R CA 0.407 56.550 56.100 0.072 0.000 0.990 256 R CB -0.010 30.251 30.300 -0.064 0.000 0.889 256 R HN 0.267 nan 8.270 nan 0.000 0.452 257 Y N 1.020 121.429 120.300 0.182 0.000 2.310 257 Y HA 0.195 4.745 4.550 -0.000 0.000 0.326 257 Y C 0.707 176.874 175.900 0.445 0.000 1.151 257 Y CA -0.525 57.756 58.100 0.301 0.000 1.195 257 Y CB 1.450 40.024 38.460 0.189 0.000 1.210 257 Y HN -0.088 nan 8.280 nan 0.000 0.483 258 T N -0.812 114.120 114.554 0.630 0.000 2.893 258 T HA 0.458 4.808 4.350 -0.000 0.000 0.293 258 T C -1.023 173.756 174.700 0.132 0.000 1.027 258 T CA -0.903 61.396 62.100 0.332 0.000 0.988 258 T CB 1.062 70.026 68.868 0.160 0.000 1.043 258 T HN 0.802 nan 8.240 nan 0.000 0.461 259 c N 4.060 122.401 118.600 -0.433 0.000 2.341 259 c HA 0.607 5.177 4.570 -0.000 0.000 0.338 259 c C -0.320 173.460 174.090 -0.517 0.000 1.257 259 c CA -0.322 55.514 56.329 -0.823 0.000 1.883 259 c CB -0.739 41.053 42.510 -1.197 0.000 2.334 259 c HN 1.001 nan 8.230 nan 0.000 0.524 260 H N 4.203 123.100 119.070 -0.289 0.000 2.505 260 H HA 0.539 5.095 4.556 -0.000 0.000 0.338 260 H C -0.852 174.382 175.328 -0.155 0.000 1.057 260 H CA -0.419 55.534 56.048 -0.158 0.000 1.202 260 H CB 1.849 31.556 29.762 -0.091 0.000 1.466 260 H HN 0.517 nan 8.280 nan 0.000 0.499 261 V N 3.486 123.374 119.914 -0.044 0.000 2.495 261 V HA 0.254 4.374 4.120 -0.000 0.000 0.298 261 V C -0.195 175.882 176.094 -0.028 0.000 1.031 261 V CA -0.753 61.509 62.300 -0.064 0.000 0.871 261 V CB 2.085 33.854 31.823 -0.089 0.000 0.988 261 V HN 0.729 nan 8.190 nan 0.000 0.432 262 Q N 2.404 122.184 119.800 -0.034 0.000 2.337 262 Q HA 0.678 5.018 4.340 -0.000 0.000 0.270 262 Q C -1.514 174.494 176.000 0.015 0.000 1.043 262 Q CA -0.653 55.143 55.803 -0.012 0.000 0.794 262 Q CB 2.424 31.148 28.738 -0.024 0.000 1.281 262 Q HN 0.913 nan 8.270 nan 0.000 0.446 263 H N 0.177 119.191 119.070 -0.094 0.000 3.112 263 H HA 0.060 4.616 4.556 -0.001 0.000 0.347 263 H C -0.109 175.191 175.328 -0.047 0.000 1.188 263 H CA -0.329 55.658 56.048 -0.100 0.000 1.240 263 H CB 1.552 31.232 29.762 -0.137 0.000 1.920 263 H HN 0.727 nan 8.280 nan 0.000 0.535 264 E N 2.379 122.284 120.200 -0.491 0.000 2.130 264 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 264 E C 1.512 178.088 176.600 -0.040 0.000 0.998 264 E CA 1.395 57.648 56.400 -0.244 0.000 0.806 264 E CB -0.250 29.280 29.700 -0.283 0.000 0.738 264 E HN 0.814 nan 8.360 nan 0.000 0.459 265 G N 0.393 109.279 108.800 0.143 0.000 2.776 265 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.209 265 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.209 265 G C 0.500 175.508 174.900 0.181 0.000 1.145 265 G CA -0.036 45.219 45.100 0.259 0.000 0.791 265 G HN 0.063 nan 8.290 nan 0.000 0.530 266 L N 1.153 122.461 121.223 0.142 0.000 2.287 266 L HA 0.299 4.638 4.340 -0.000 0.000 0.287 266 L C -0.932 175.968 176.870 0.049 0.000 1.022 266 L CA -1.938 52.954 54.840 0.087 0.000 0.814 266 L CB 2.357 44.462 42.059 0.077 0.000 1.217 266 L HN -0.076 nan 8.230 nan 0.000 0.420 267 P HA -0.096 nan 4.420 nan 0.000 0.215 267 P C 0.040 177.352 177.300 0.019 0.000 1.157 267 P CA 1.200 64.316 63.100 0.026 0.000 0.863 267 P CB 0.402 32.118 31.700 0.025 0.000 0.787 268 K N -0.442 119.970 120.400 0.020 0.000 2.316 268 K HA 0.513 4.833 4.320 -0.000 0.000 0.251 268 K C -2.640 173.970 176.600 0.016 0.000 0.934 268 K CA -2.523 53.773 56.287 0.016 0.000 0.802 268 K CB 1.064 33.572 32.500 0.013 0.000 1.171 268 K HN -0.152 nan 8.250 nan 0.000 0.426 269 P HA 0.135 nan 4.420 nan 0.000 0.271 269 P C -0.806 176.496 177.300 0.003 0.000 1.218 269 P CA -0.239 62.871 63.100 0.016 0.000 0.780 269 P CB 0.524 32.242 31.700 0.031 0.000 0.901 270 L N 1.779 122.991 121.223 -0.019 0.000 2.357 270 L HA 0.453 4.793 4.340 -0.000 0.000 0.273 270 L C 0.281 177.066 176.870 -0.142 0.000 1.080 270 L CA -0.104 54.701 54.840 -0.057 0.000 0.803 270 L CB 1.100 43.127 42.059 -0.054 0.000 1.174 270 L HN 0.298 nan 8.230 nan 0.000 0.443 271 T N 3.871 118.315 114.554 -0.184 0.000 2.847 271 T HA 0.605 4.955 4.350 -0.000 0.000 0.291 271 T C -0.433 174.135 174.700 -0.219 0.000 0.998 271 T CA -0.477 61.404 62.100 -0.365 0.000 0.967 271 T CB 0.996 69.693 68.868 -0.285 0.000 0.954 271 T HN 0.251 nan 8.240 nan 0.000 0.441 272 L N 2.728 123.808 121.223 -0.237 0.000 2.346 272 L HA 0.755 5.095 4.340 -0.000 0.000 0.274 272 L C 0.117 176.984 176.870 -0.004 0.000 1.007 272 L CA -1.057 53.728 54.840 -0.091 0.000 0.818 272 L CB 2.007 44.018 42.059 -0.080 0.000 1.284 272 L HN 0.378 nan 8.230 nan 0.000 0.424 273 R N 1.988 122.549 120.500 0.101 0.000 2.533 273 R HA 0.216 4.556 4.340 -0.000 0.000 0.288 273 R C -1.490 174.977 176.300 0.279 0.000 1.039 273 R CA -0.599 55.632 56.100 0.220 0.000 0.909 273 R CB 1.927 32.315 30.300 0.146 0.000 1.195 273 R HN 0.739 nan 8.270 nan 0.000 0.438 274 W N 6.940 128.365 121.300 0.209 0.000 2.446 274 W HA 0.100 4.760 4.660 0.000 0.000 0.316 274 W C -0.762 175.823 176.519 0.110 0.000 1.376 274 W CA 0.678 58.124 57.345 0.167 0.000 1.300 274 W CB 0.438 30.024 29.460 0.210 0.000 1.351 274 W HN 0.787 nan 8.180 nan 0.000 0.530 275 E N 0.000 120.070 120.200 -0.217 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 275 E CA 0.000 56.314 56.400 -0.143 0.000 0.976 275 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440