REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2av7_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRAVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.757 174.900 -0.239 0.000 0.946 1 G CA 0.000 45.052 45.100 -0.080 0.000 0.502 2 S N 0.062 115.587 115.700 -0.292 0.000 2.603 2 S HA 0.687 5.157 4.470 -0.000 0.000 0.268 2 S C -0.586 173.656 174.600 -0.597 0.000 1.317 2 S CA -0.325 57.705 58.200 -0.283 0.000 1.012 2 S CB 0.459 63.575 63.200 -0.141 0.000 0.926 2 S HN 0.513 nan 8.310 nan 0.000 0.539 3 H N -0.135 118.923 119.070 -0.021 0.000 2.985 3 H HA 0.613 5.169 4.556 -0.001 0.000 0.360 3 H C -0.821 174.491 175.328 -0.027 0.000 1.221 3 H CA -0.685 55.331 56.048 -0.052 0.000 1.121 3 H CB 1.857 31.522 29.762 -0.162 0.000 1.854 3 H HN 0.699 nan 8.280 nan 0.000 0.551 4 S N 0.765 116.546 115.700 0.136 0.000 2.550 4 S HA 0.591 5.061 4.470 -0.000 0.000 0.270 4 S C -0.798 173.889 174.600 0.144 0.000 1.145 4 S CA -0.964 57.309 58.200 0.122 0.000 0.852 4 S CB 2.775 66.034 63.200 0.098 0.000 1.119 4 S HN 0.594 nan 8.310 nan 0.000 0.465 5 M N 2.001 121.701 119.600 0.166 0.000 2.465 5 M HA 0.668 5.148 4.480 -0.000 0.000 0.316 5 M C -1.456 174.936 176.300 0.154 0.000 1.121 5 M CA -0.352 55.062 55.300 0.190 0.000 0.934 5 M CB 1.518 34.263 32.600 0.243 0.000 1.692 5 M HN 0.808 nan 8.290 nan 0.000 0.444 6 R N 3.248 123.782 120.500 0.057 0.000 2.626 6 R HA 0.403 4.742 4.340 -0.000 0.000 0.274 6 R C -2.136 173.911 176.300 -0.422 0.000 1.031 6 R CA -0.668 55.337 56.100 -0.160 0.000 0.898 6 R CB 1.934 32.029 30.300 -0.343 0.000 1.222 6 R HN 0.696 nan 8.270 nan 0.000 0.455 7 Y N 1.261 121.279 120.300 -0.470 0.000 2.377 7 Y HA 0.507 5.057 4.550 -0.000 0.000 0.339 7 Y C -0.273 174.969 175.900 -1.097 0.000 1.011 7 Y CA -0.476 57.193 58.100 -0.719 0.000 1.093 7 Y CB 1.414 39.399 38.460 -0.791 0.000 1.201 7 Y HN 0.372 nan 8.280 nan 0.000 0.455 8 F N 3.403 122.979 119.950 -0.622 0.000 2.529 8 F HA 0.598 5.125 4.527 -0.000 0.000 0.320 8 F C -1.207 174.158 175.800 -0.725 0.000 1.118 8 F CA -1.074 56.663 58.000 -0.438 0.000 0.915 8 F CB 1.262 40.154 39.000 -0.181 0.000 1.161 8 F HN 0.198 nan 8.300 nan 0.000 0.445 9 F N 0.809 120.822 119.950 0.106 0.000 2.536 9 F HA 0.560 5.087 4.527 -0.000 0.000 0.322 9 F C -0.212 175.675 175.800 0.145 0.000 1.144 9 F CA -0.880 57.132 58.000 0.019 0.000 0.924 9 F CB 2.305 41.343 39.000 0.062 0.000 1.181 9 F HN 0.219 nan 8.300 nan 0.000 0.438 10 T N 1.809 116.478 114.554 0.191 0.000 2.812 10 T HA 0.532 4.882 4.350 -0.000 0.000 0.282 10 T C -0.566 174.313 174.700 0.299 0.000 0.990 10 T CA -0.728 61.510 62.100 0.230 0.000 0.960 10 T CB 1.523 70.451 68.868 0.100 0.000 0.948 10 T HN 0.437 nan 8.240 nan 0.000 0.438 11 S N 2.065 118.004 115.700 0.398 0.000 2.473 11 S HA 0.694 5.164 4.470 -0.000 0.000 0.307 11 S C -0.559 174.170 174.600 0.214 0.000 1.094 11 S CA -0.666 57.759 58.200 0.374 0.000 1.070 11 S CB 1.214 64.688 63.200 0.456 0.000 1.019 11 S HN 0.514 nan 8.310 nan 0.000 0.480 12 V N 3.360 123.382 119.914 0.179 0.000 2.483 12 V HA 0.454 4.574 4.120 -0.000 0.000 0.297 12 V C 0.162 176.326 176.094 0.117 0.000 1.027 12 V CA -0.969 61.405 62.300 0.123 0.000 0.855 12 V CB 1.647 33.517 31.823 0.078 0.000 0.995 12 V HN 0.958 nan 8.190 nan 0.000 0.424 13 S N 4.908 120.679 115.700 0.118 0.000 2.576 13 S HA 0.528 4.998 4.470 -0.000 0.000 0.276 13 S C 0.115 174.758 174.600 0.073 0.000 1.339 13 S CA -0.730 57.534 58.200 0.106 0.000 1.039 13 S CB 0.587 63.864 63.200 0.130 0.000 0.902 13 S HN 0.877 nan 8.310 nan 0.000 0.516 14 R N 0.401 120.938 120.500 0.063 0.000 2.547 14 R HA 0.382 4.722 4.340 -0.000 0.000 0.280 14 R C -3.401 172.923 176.300 0.039 0.000 1.630 14 R CA -1.810 54.315 56.100 0.042 0.000 1.470 14 R CB 0.072 30.393 30.300 0.035 0.000 1.178 14 R HN 0.341 nan 8.270 nan 0.000 0.591 15 P HA 0.031 nan 4.420 nan 0.000 0.263 15 P C 0.888 178.205 177.300 0.028 0.000 1.195 15 P CA 1.422 64.546 63.100 0.040 0.000 0.762 15 P CB 0.942 32.670 31.700 0.047 0.000 0.799 16 G N 3.446 112.261 108.800 0.025 0.000 2.241 16 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 16 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 16 G C 0.745 175.656 174.900 0.018 0.000 0.998 16 G CA -0.305 44.806 45.100 0.019 0.000 0.621 16 G HN 0.561 nan 8.290 nan 0.000 0.519 17 R N 0.341 120.854 120.500 0.021 0.000 2.629 17 R HA 0.495 4.835 4.340 -0.000 0.000 0.408 17 R C 1.088 177.403 176.300 0.025 0.000 1.057 17 R CA 0.510 56.622 56.100 0.020 0.000 1.119 17 R CB 0.868 31.179 30.300 0.018 0.000 1.403 17 R HN 1.513 nan 8.270 nan 0.000 0.576 18 G N 1.362 110.178 108.800 0.027 0.000 2.548 18 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.208 18 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.208 18 G C -0.793 174.132 174.900 0.040 0.000 1.308 18 G CA -0.884 44.234 45.100 0.031 0.000 0.924 18 G HN 0.119 nan 8.290 nan 0.000 0.540 19 E N 1.658 121.885 120.200 0.046 0.000 2.404 19 E HA 0.326 4.676 4.350 -0.000 0.000 0.261 19 E C -1.897 174.751 176.600 0.079 0.000 1.074 19 E CA -0.967 55.469 56.400 0.059 0.000 0.917 19 E CB 0.356 30.093 29.700 0.060 0.000 0.965 19 E HN 0.359 nan 8.360 nan 0.000 0.433 20 P HA 0.030 nan 4.420 nan 0.000 0.268 20 P C -0.139 177.260 177.300 0.166 0.000 1.208 20 P CA -0.037 63.140 63.100 0.128 0.000 0.777 20 P CB 0.437 32.227 31.700 0.149 0.000 0.875 21 R N 2.298 122.894 120.500 0.161 0.000 2.298 21 R HA 0.365 4.704 4.340 -0.000 0.000 0.310 21 R C -1.213 175.258 176.300 0.285 0.000 1.068 21 R CA -0.127 56.078 56.100 0.175 0.000 0.957 21 R CB -0.627 29.736 30.300 0.105 0.000 1.003 21 R HN 0.386 nan 8.270 nan 0.000 0.454 22 F N 6.150 126.193 119.950 0.155 0.000 2.467 22 F HA 0.562 5.089 4.527 -0.000 0.000 0.336 22 F C -1.190 174.738 175.800 0.212 0.000 1.123 22 F CA -1.020 57.117 58.000 0.229 0.000 0.964 22 F CB 0.938 40.110 39.000 0.287 0.000 1.136 22 F HN 0.429 nan 8.300 nan 0.000 0.447 23 I N 5.859 126.195 120.570 -0.389 0.000 2.436 23 I HA 0.638 4.808 4.170 -0.000 0.000 0.289 23 I C -0.701 175.072 176.117 -0.574 0.000 1.010 23 I CA -0.807 60.273 61.300 -0.365 0.000 1.098 23 I CB 1.828 39.733 38.000 -0.157 0.000 1.266 23 I HN 0.775 nan 8.210 nan 0.000 0.434 24 A N 6.464 129.026 122.820 -0.431 0.000 2.342 24 A HA 0.911 5.231 4.320 -0.000 0.000 0.323 24 A C -0.718 176.745 177.584 -0.202 0.000 1.125 24 A CA -0.550 51.286 52.037 -0.336 0.000 0.785 24 A CB 1.553 20.524 19.000 -0.049 0.000 1.221 24 A HN 0.590 nan 8.150 nan 0.000 0.463 25 V N -0.566 119.213 119.914 -0.226 0.000 2.925 25 V HA 0.974 5.094 4.120 -0.000 0.000 0.311 25 V C 0.071 176.091 176.094 -0.124 0.000 1.104 25 V CA -0.172 62.037 62.300 -0.151 0.000 0.954 25 V CB 1.474 33.240 31.823 -0.095 0.000 1.022 25 V HN 1.447 nan 8.190 nan 0.000 0.427 26 G N 1.409 110.003 108.800 -0.343 0.000 2.452 26 G HA2 0.712 4.671 3.960 -0.000 0.000 0.324 26 G HA3 0.712 4.671 3.960 -0.000 0.000 0.324 26 G C -1.985 172.722 174.900 -0.322 0.000 1.214 26 G CA -0.673 44.080 45.100 -0.579 0.000 0.947 26 G HN 0.695 nan 8.290 nan 0.000 0.478 27 Y N 0.269 120.619 120.300 0.082 0.000 2.477 27 Y HA 0.506 5.056 4.550 -0.000 0.000 0.347 27 Y C -0.216 175.910 175.900 0.376 0.000 0.981 27 Y CA -0.709 57.590 58.100 0.332 0.000 1.033 27 Y CB 2.970 41.605 38.460 0.291 0.000 1.245 27 Y HN 0.377 nan 8.280 nan 0.000 0.455 28 V N 4.690 124.921 119.914 0.529 0.000 2.409 28 V HA 0.285 4.405 4.120 -0.000 0.000 0.291 28 V C -0.241 176.061 176.094 0.347 0.000 1.020 28 V CA -0.682 61.799 62.300 0.302 0.000 0.848 28 V CB 0.935 32.818 31.823 0.101 0.000 0.990 28 V HN 1.002 nan 8.190 nan 0.000 0.430 29 D N 3.374 123.937 120.400 0.271 0.000 3.771 29 D HA -0.235 4.405 4.640 -0.000 0.000 0.145 29 D C 0.463 176.930 176.300 0.280 0.000 0.892 29 D CA 1.820 55.958 54.000 0.231 0.000 1.080 29 D CB -0.295 40.656 40.800 0.252 0.000 0.498 29 D HN 0.713 nan 8.370 nan 0.000 0.499 30 D N 0.793 121.390 120.400 0.327 0.000 2.427 30 D HA 0.153 4.792 4.640 -0.000 0.000 0.224 30 D C -0.292 176.417 176.300 0.683 0.000 1.157 30 D CA 0.364 54.603 54.000 0.398 0.000 0.828 30 D CB 0.324 41.242 40.800 0.197 0.000 0.974 30 D HN 0.046 nan 8.370 nan 0.000 0.498 31 T N 0.950 115.896 114.554 0.653 0.000 2.791 31 T HA 0.158 4.508 4.350 -0.000 0.000 0.288 31 T C 0.038 174.915 174.700 0.296 0.000 0.999 31 T CA -0.532 61.860 62.100 0.487 0.000 0.952 31 T CB 2.516 71.674 68.868 0.484 0.000 0.938 31 T HN -0.045 nan 8.240 nan 0.000 0.444 32 Q N 2.266 121.989 119.800 -0.128 0.000 2.364 32 Q HA 0.259 4.599 4.340 -0.000 0.000 0.267 32 Q C -0.095 175.792 176.000 -0.188 0.000 0.999 32 Q CA 0.062 55.515 55.803 -0.583 0.000 0.886 32 Q CB 0.344 28.645 28.738 -0.730 0.000 1.243 32 Q HN 0.834 nan 8.270 nan 0.000 0.415 33 F N 1.914 121.647 119.950 -0.362 0.000 2.819 33 F HA 0.300 4.827 4.527 -0.000 0.000 0.325 33 F C -0.524 175.126 175.800 -0.251 0.000 1.041 33 F CA -0.416 57.334 58.000 -0.417 0.000 1.184 33 F CB 0.359 38.988 39.000 -0.618 0.000 1.019 33 F HN 0.171 nan 8.300 nan 0.000 0.590 34 V N 0.568 120.049 119.914 -0.723 0.000 3.114 34 V HA 0.861 4.981 4.120 -0.000 0.000 0.308 34 V C -0.930 175.001 176.094 -0.271 0.000 1.168 34 V CA -1.217 60.854 62.300 -0.381 0.000 1.015 34 V CB 1.880 33.511 31.823 -0.321 0.000 1.050 34 V HN 0.573 nan 8.190 nan 0.000 0.433 35 R N 1.697 122.138 120.500 -0.099 0.000 2.707 35 R HA 0.844 5.184 4.340 -0.000 0.000 0.272 35 R C -2.130 174.228 176.300 0.096 0.000 1.011 35 R CA -0.634 55.429 56.100 -0.061 0.000 0.893 35 R CB 2.106 32.338 30.300 -0.113 0.000 1.233 35 R HN 0.864 nan 8.270 nan 0.000 0.464 36 F N 1.490 121.410 119.950 -0.051 0.000 2.569 36 F HA 0.484 5.011 4.527 -0.000 0.000 0.312 36 F C -1.626 174.171 175.800 -0.005 0.000 1.109 36 F CA -0.693 57.319 58.000 0.021 0.000 0.919 36 F CB 2.368 41.448 39.000 0.133 0.000 1.211 36 F HN 0.760 nan 8.300 nan 0.000 0.446 37 D N 2.415 122.452 120.400 -0.605 0.000 2.629 37 D HA 0.213 4.853 4.640 -0.000 0.000 0.250 37 D C 0.433 176.344 176.300 -0.648 0.000 1.126 37 D CA -0.176 53.568 54.000 -0.426 0.000 0.852 37 D CB 2.132 42.783 40.800 -0.248 0.000 1.335 37 D HN 0.497 nan 8.370 nan 0.000 0.518 38 S N 2.435 118.011 115.700 -0.206 0.000 2.474 38 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 38 S C 0.824 175.392 174.600 -0.053 0.000 0.997 38 S CA 0.712 58.899 58.200 -0.022 0.000 0.949 38 S CB 0.036 63.431 63.200 0.326 0.000 0.766 38 S HN 0.422 nan 8.310 nan 0.000 0.517 39 D N 1.855 122.210 120.400 -0.074 0.000 2.350 39 D HA 0.429 5.069 4.640 -0.000 0.000 0.213 39 D C 0.859 177.107 176.300 -0.087 0.000 1.031 39 D CA 0.482 54.450 54.000 -0.053 0.000 0.861 39 D CB 0.110 40.894 40.800 -0.027 0.000 0.926 39 D HN 0.588 nan 8.370 nan 0.000 0.520 40 A N 0.394 123.120 122.820 -0.156 0.000 2.346 40 A HA 0.530 4.850 4.320 -0.000 0.000 0.252 40 A C 1.563 179.081 177.584 -0.110 0.000 1.089 40 A CA 0.305 52.257 52.037 -0.143 0.000 0.797 40 A CB 0.574 19.460 19.000 -0.189 0.000 1.047 40 A HN 0.123 nan 8.150 nan 0.000 0.494 41 A N 0.494 123.266 122.820 -0.080 0.000 1.930 41 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 41 A C 2.362 179.922 177.584 -0.041 0.000 1.175 41 A CA 2.176 54.183 52.037 -0.050 0.000 0.627 41 A CB -1.011 17.964 19.000 -0.041 0.000 0.815 41 A HN 1.607 nan 8.150 nan 0.000 0.443 42 S N -2.071 113.595 115.700 -0.056 0.000 2.406 42 S HA -0.125 4.344 4.470 -0.000 0.000 0.228 42 S C 0.903 175.516 174.600 0.021 0.000 1.020 42 S CA 1.100 59.284 58.200 -0.027 0.000 0.965 42 S CB -0.209 62.965 63.200 -0.044 0.000 0.798 42 S HN 0.506 nan 8.310 nan 0.000 0.488 43 Q N 0.120 119.930 119.800 0.016 0.000 2.494 43 Q HA -0.131 4.209 4.340 -0.000 0.000 0.272 43 Q C -0.426 175.798 176.000 0.374 0.000 1.145 43 Q CA 0.997 56.907 55.803 0.178 0.000 0.943 43 Q CB -1.656 27.175 28.738 0.155 0.000 1.338 43 Q HN 0.749 nan 8.270 nan 0.000 0.492 44 R N -0.659 120.023 120.500 0.303 0.000 2.837 44 R HA 0.596 4.935 4.340 -0.000 0.000 0.271 44 R C -0.003 176.547 176.300 0.416 0.000 0.993 44 R CA -1.198 55.091 56.100 0.315 0.000 0.931 44 R CB 1.078 31.460 30.300 0.136 0.000 1.206 44 R HN 0.098 nan 8.270 nan 0.000 0.474 45 M N 1.539 121.368 119.600 0.382 0.000 2.228 45 M HA 0.117 4.597 4.480 -0.000 0.000 0.351 45 M C -0.739 175.691 176.300 0.218 0.000 1.233 45 M CA 1.123 56.644 55.300 0.368 0.000 1.129 45 M CB 0.520 33.330 32.600 0.350 0.000 1.604 45 M HN 0.395 nan 8.290 nan 0.000 0.457 46 E N 5.791 126.043 120.200 0.086 0.000 2.266 46 E HA 0.510 4.859 4.350 -0.000 0.000 0.268 46 E C -2.577 173.910 176.600 -0.187 0.000 0.879 46 E CA -2.155 54.127 56.400 -0.195 0.000 0.762 46 E CB 1.792 31.407 29.700 -0.141 0.000 1.199 46 E HN 0.472 nan 8.360 nan 0.000 0.422 47 P HA 0.150 nan 4.420 nan 0.000 0.275 47 P C -0.223 176.981 177.300 -0.160 0.000 1.227 47 P CA -0.281 62.736 63.100 -0.139 0.000 0.781 47 P CB 1.018 32.585 31.700 -0.221 0.000 0.906 48 R N 0.773 121.171 120.500 -0.169 0.000 2.509 48 R HA 0.470 4.810 4.340 -0.000 0.000 0.297 48 R C 0.151 176.311 176.300 -0.233 0.000 0.951 48 R CA -0.227 55.753 56.100 -0.199 0.000 1.103 48 R CB 0.659 30.829 30.300 -0.217 0.000 1.283 48 R HN 0.548 nan 8.270 nan 0.000 0.534 49 A N 0.987 123.602 122.820 -0.341 0.000 2.449 49 A HA 0.606 4.925 4.320 -0.000 0.000 0.302 49 A C -2.237 175.065 177.584 -0.471 0.000 1.048 49 A CA -1.320 50.424 52.037 -0.488 0.000 0.708 49 A CB 1.913 20.337 19.000 -0.960 0.000 1.274 49 A HN -0.192 nan 8.150 nan 0.000 0.410 50 P HA -0.144 nan 4.420 nan 0.000 0.219 50 P C 1.252 178.538 177.300 -0.024 0.000 1.146 50 P CA 1.517 64.556 63.100 -0.102 0.000 0.808 50 P CB -0.017 31.682 31.700 -0.002 0.000 0.779 51 W N -1.733 119.590 121.300 0.038 0.000 2.800 51 W HA 0.171 4.831 4.660 -0.000 0.000 0.249 51 W C 1.085 177.633 176.519 0.049 0.000 1.294 51 W CA -0.119 57.246 57.345 0.033 0.000 1.402 51 W CB -1.094 28.370 29.460 0.006 0.000 1.126 51 W HN -0.099 nan 8.180 nan 0.000 0.652 52 I N 1.678 122.170 120.570 -0.130 0.000 3.603 52 I HA -0.014 4.156 4.170 -0.000 0.000 0.297 52 I C 2.103 178.357 176.117 0.228 0.000 1.269 52 I CA 0.832 62.137 61.300 0.009 0.000 1.361 52 I CB -0.314 37.589 38.000 -0.163 0.000 1.063 52 I HN -0.128 nan 8.210 nan 0.000 0.448 53 E N -0.034 120.257 120.200 0.151 0.000 2.265 53 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 53 E C 1.017 177.770 176.600 0.256 0.000 0.996 53 E CA 0.665 57.177 56.400 0.187 0.000 0.832 53 E CB 0.095 29.821 29.700 0.044 0.000 0.756 53 E HN 0.488 nan 8.360 nan 0.000 0.491 54 Q N 0.467 120.400 119.800 0.220 0.000 2.179 54 Q HA 0.078 4.418 4.340 -0.000 0.000 0.213 54 Q C -0.353 175.757 176.000 0.182 0.000 0.833 54 Q CA 0.116 56.036 55.803 0.195 0.000 0.990 54 Q CB 0.741 29.560 28.738 0.135 0.000 1.132 54 Q HN 0.129 nan 8.270 nan 0.000 0.493 55 E N 1.065 121.361 120.200 0.160 0.000 2.467 55 E HA 0.094 4.444 4.350 -0.000 0.000 0.264 55 E C 0.543 177.250 176.600 0.179 0.000 1.020 55 E CA 0.336 56.746 56.400 0.017 0.000 0.945 55 E CB 0.503 29.908 29.700 -0.492 0.000 0.942 55 E HN 0.236 nan 8.360 nan 0.000 0.449 56 G N 2.112 111.007 108.800 0.160 0.000 2.543 56 G HA2 0.212 4.172 3.960 -0.000 0.000 0.290 56 G HA3 0.212 4.172 3.960 -0.000 0.000 0.290 56 G C -1.508 173.578 174.900 0.310 0.000 1.310 56 G CA -0.794 44.444 45.100 0.228 0.000 1.025 56 G HN 0.342 nan 8.290 nan 0.000 0.502 57 P HA -0.123 nan 4.420 nan 0.000 0.219 57 P C 1.182 178.619 177.300 0.230 0.000 1.146 57 P CA 1.108 64.392 63.100 0.306 0.000 0.808 57 P CB 0.361 32.183 31.700 0.204 0.000 0.779 58 E N -0.262 120.042 120.200 0.173 0.000 2.077 58 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 58 E C 2.104 178.760 176.600 0.094 0.000 0.989 58 E CA 1.130 57.606 56.400 0.126 0.000 0.800 58 E CB -1.261 28.510 29.700 0.118 0.000 0.746 58 E HN 0.240 nan 8.360 nan 0.000 0.452 59 Y N -0.815 119.454 120.300 -0.053 0.000 2.114 59 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 59 Y C 1.875 177.602 175.900 -0.289 0.000 1.143 59 Y CA 2.387 60.349 58.100 -0.230 0.000 1.135 59 Y CB -0.581 37.646 38.460 -0.390 0.000 0.980 59 Y HN 0.113 nan 8.280 nan 0.000 0.499 60 W N 0.685 122.133 121.300 0.247 0.000 2.363 60 W HA -0.173 4.487 4.660 -0.001 0.000 0.296 60 W C 2.130 178.659 176.519 0.017 0.000 1.212 60 W CA 0.949 58.364 57.345 0.117 0.000 1.260 60 W CB -0.447 29.110 29.460 0.161 0.000 1.131 60 W HN 0.078 nan 8.180 nan 0.000 0.530 61 D N -0.432 120.091 120.400 0.206 0.000 2.097 61 D HA -0.121 4.519 4.640 -0.000 0.000 0.195 61 D C 2.421 178.730 176.300 0.015 0.000 0.989 61 D CA 1.859 55.925 54.000 0.110 0.000 0.827 61 D CB -1.105 39.750 40.800 0.091 0.000 0.966 61 D HN 0.209 nan 8.370 nan 0.000 0.456 62 G N 0.618 109.387 108.800 -0.053 0.000 2.421 62 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 62 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 62 G C 1.508 176.293 174.900 -0.193 0.000 1.143 62 G CA 0.320 45.349 45.100 -0.118 0.000 0.784 62 G HN 0.123 nan 8.290 nan 0.000 0.541 63 E N 0.501 120.527 120.200 -0.289 0.000 2.152 63 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 63 E C 2.683 179.191 176.600 -0.154 0.000 0.983 63 E CA 0.891 57.103 56.400 -0.313 0.000 0.818 63 E CB -0.504 28.875 29.700 -0.534 0.000 0.758 63 E HN 0.292 nan 8.360 nan 0.000 0.467 64 T N 1.350 115.875 114.554 -0.048 0.000 2.737 64 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 64 T C 1.913 176.542 174.700 -0.117 0.000 1.038 64 T CA 1.029 63.113 62.100 -0.027 0.000 1.144 64 T CB -0.062 68.852 68.868 0.078 0.000 0.866 64 T HN 0.160 nan 8.240 nan 0.000 0.434 65 R N 1.258 121.707 120.500 -0.084 0.000 2.096 65 R HA -0.066 4.274 4.340 -0.000 0.000 0.240 65 R C 2.776 179.000 176.300 -0.127 0.000 1.139 65 R CA 1.496 57.538 56.100 -0.096 0.000 0.952 65 R CB -0.596 29.663 30.300 -0.068 0.000 0.854 65 R HN 0.360 nan 8.270 nan 0.000 0.436 66 A N 0.629 123.366 122.820 -0.137 0.000 1.933 66 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 66 A C 2.313 179.824 177.584 -0.122 0.000 1.175 66 A CA 1.330 53.300 52.037 -0.112 0.000 0.628 66 A CB -0.535 18.375 19.000 -0.150 0.000 0.814 66 A HN 0.201 nan 8.150 nan 0.000 0.444 67 V N -0.488 119.277 119.914 -0.248 0.000 2.667 67 V HA -0.138 3.981 4.120 -0.000 0.000 0.252 67 V C 2.277 178.128 176.094 -0.405 0.000 1.065 67 V CA 2.318 64.442 62.300 -0.294 0.000 1.083 67 V CB -0.437 31.230 31.823 -0.260 0.000 0.692 67 V HN 0.590 nan 8.190 nan 0.000 0.468 68 K N -0.133 119.996 120.400 -0.452 0.000 2.217 68 K HA 0.042 4.362 4.320 -0.000 0.000 0.202 68 K C 2.156 178.578 176.600 -0.296 0.000 1.051 68 K CA 1.198 57.224 56.287 -0.435 0.000 0.952 68 K CB -0.300 32.022 32.500 -0.296 0.000 0.736 68 K HN 0.543 nan 8.250 nan 0.000 0.453 69 A N 0.400 123.102 122.820 -0.197 0.000 1.898 69 A HA -0.175 4.144 4.320 -0.000 0.000 0.216 69 A C 1.577 179.029 177.584 -0.220 0.000 1.181 69 A CA 1.484 53.423 52.037 -0.163 0.000 0.620 69 A CB -0.655 18.279 19.000 -0.110 0.000 0.819 69 A HN 0.267 nan 8.150 nan 0.000 0.442 70 H N -0.810 118.030 119.070 -0.383 0.000 2.387 70 H HA -0.060 4.495 4.556 -0.000 0.000 0.299 70 H C 2.592 177.474 175.328 -0.744 0.000 1.090 70 H CA 1.480 57.226 56.048 -0.503 0.000 1.332 70 H CB -0.213 29.253 29.762 -0.493 0.000 1.386 70 H HN 0.481 nan 8.280 nan 0.000 0.516 71 S N -0.273 114.848 115.700 -0.966 0.000 2.348 71 S HA -0.192 4.277 4.470 -0.000 0.000 0.221 71 S C 2.049 176.343 174.600 -0.509 0.000 1.033 71 S CA 1.207 58.583 58.200 -1.373 0.000 1.010 71 S CB -0.029 62.579 63.200 -0.987 0.000 0.891 71 S HN 0.419 nan 8.310 nan 0.000 0.442 72 Q N 0.359 119.962 119.800 -0.329 0.000 2.084 72 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 72 Q C 2.564 178.497 176.000 -0.113 0.000 0.978 72 Q CA 1.972 57.673 55.803 -0.169 0.000 0.844 72 Q CB -1.292 27.365 28.738 -0.134 0.000 0.898 72 Q HN 0.883 nan 8.270 nan 0.000 0.426 73 T N -1.854 112.619 114.554 -0.135 0.000 2.821 73 T HA -0.173 4.176 4.350 -0.000 0.000 0.267 73 T C 1.664 176.419 174.700 0.092 0.000 1.046 73 T CA 1.440 63.510 62.100 -0.050 0.000 1.139 73 T CB -0.385 68.428 68.868 -0.091 0.000 0.871 73 T HN 0.187 nan 8.240 nan 0.000 0.454 74 H N 1.339 120.376 119.070 -0.054 0.000 2.422 74 H HA 0.176 4.732 4.556 -0.000 0.000 0.298 74 H C 2.581 177.929 175.328 0.033 0.000 1.098 74 H CA 1.305 57.383 56.048 0.048 0.000 1.315 74 H CB -0.231 29.612 29.762 0.134 0.000 1.382 74 H HN 0.409 nan 8.280 nan 0.000 0.523 75 R N -0.580 119.980 120.500 0.099 0.000 2.070 75 R HA -0.089 4.251 4.340 -0.000 0.000 0.233 75 R C 2.388 178.690 176.300 0.003 0.000 1.137 75 R CA 1.438 57.565 56.100 0.045 0.000 0.945 75 R CB -0.403 29.905 30.300 0.013 0.000 0.845 75 R HN 0.103 nan 8.270 nan 0.000 0.430 76 V N 1.652 121.556 119.914 -0.016 0.000 2.332 76 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 76 V C 1.529 177.575 176.094 -0.079 0.000 1.055 76 V CA 1.986 64.258 62.300 -0.048 0.000 1.038 76 V CB -0.515 31.279 31.823 -0.048 0.000 0.651 76 V HN 0.300 nan 8.190 nan 0.000 0.450 77 D N -0.007 120.362 120.400 -0.052 0.000 2.182 77 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 77 D C 2.079 178.255 176.300 -0.206 0.000 0.986 77 D CA 1.159 55.086 54.000 -0.121 0.000 0.847 77 D CB -0.226 40.544 40.800 -0.050 0.000 0.942 77 D HN 0.364 nan 8.370 nan 0.000 0.467 78 L N 0.142 121.294 121.223 -0.118 0.000 2.093 78 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 78 L C 2.492 179.282 176.870 -0.134 0.000 1.085 78 L CA 1.231 56.014 54.840 -0.094 0.000 0.755 78 L CB -0.413 41.662 42.059 0.026 0.000 0.904 78 L HN 0.078 nan 8.230 nan 0.000 0.435 79 G N -1.027 107.698 108.800 -0.125 0.000 2.404 79 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.215 79 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.215 79 G C 1.554 176.308 174.900 -0.243 0.000 1.174 79 G CA 1.134 46.150 45.100 -0.141 0.000 0.780 79 G HN 0.266 nan 8.290 nan 0.000 0.537 80 T N 1.595 115.956 114.554 -0.322 0.000 2.684 80 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 80 T C 2.427 176.657 174.700 -0.783 0.000 1.036 80 T CA 1.160 62.931 62.100 -0.549 0.000 1.148 80 T CB -0.276 68.262 68.868 -0.550 0.000 0.863 80 T HN 0.136 nan 8.240 nan 0.000 0.436 81 L N 0.179 121.008 121.223 -0.658 0.000 2.093 81 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 81 L C 2.891 179.575 176.870 -0.310 0.000 1.085 81 L CA 1.169 55.629 54.840 -0.633 0.000 0.755 81 L CB -0.458 40.917 42.059 -1.139 0.000 0.904 81 L HN 0.137 nan 8.230 nan 0.000 0.435 82 R N 0.064 120.408 120.500 -0.261 0.000 2.113 82 R HA -0.201 4.139 4.340 -0.000 0.000 0.244 82 R C 2.247 178.503 176.300 -0.073 0.000 1.142 82 R CA 1.787 57.813 56.100 -0.124 0.000 0.953 82 R CB -0.629 29.602 30.300 -0.115 0.000 0.860 82 R HN 0.456 nan 8.270 nan 0.000 0.438 83 G N -0.850 107.858 108.800 -0.154 0.000 2.408 83 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 83 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 83 G C 0.948 175.822 174.900 -0.043 0.000 1.150 83 G CA 0.530 45.562 45.100 -0.113 0.000 0.776 83 G HN 0.295 nan 8.290 nan 0.000 0.542 84 Y N -0.504 119.695 120.300 -0.167 0.000 2.293 84 Y HA 0.045 4.595 4.550 -0.000 0.000 0.291 84 Y C 1.951 177.635 175.900 -0.359 0.000 1.137 84 Y CA -0.044 57.880 58.100 -0.293 0.000 1.202 84 Y CB -0.507 37.684 38.460 -0.447 0.000 0.990 84 Y HN 0.293 nan 8.280 nan 0.000 0.537 85 Y N -0.469 119.901 120.300 0.118 0.000 2.458 85 Y HA 0.139 4.689 4.550 -0.000 0.000 0.256 85 Y C 0.841 176.777 175.900 0.060 0.000 1.159 85 Y CA -0.408 57.752 58.100 0.100 0.000 1.261 85 Y CB -0.394 38.151 38.460 0.141 0.000 1.119 85 Y HN 0.058 nan 8.280 nan 0.000 0.524 86 N N 1.505 120.284 118.700 0.132 0.000 2.714 86 N HA -0.242 4.498 4.740 -0.000 0.000 0.253 86 N C -0.709 174.855 175.510 0.090 0.000 1.024 86 N CA 0.461 53.560 53.050 0.082 0.000 0.726 86 N CB -0.744 37.782 38.487 0.065 0.000 0.908 86 N HN 0.464 nan 8.380 nan 0.000 0.542 87 Q N -0.133 119.717 119.800 0.083 0.000 2.227 87 Q HA 0.432 4.772 4.340 -0.000 0.000 0.245 87 Q C 0.435 176.470 176.000 0.059 0.000 0.926 87 Q CA -0.389 55.458 55.803 0.073 0.000 0.895 87 Q CB 1.132 29.873 28.738 0.004 0.000 1.230 87 Q HN 0.501 nan 8.270 nan 0.000 0.450 88 S N 0.368 116.118 115.700 0.083 0.000 2.600 88 S HA 0.014 4.484 4.470 -0.000 0.000 0.265 88 S C 0.656 175.305 174.600 0.080 0.000 1.325 88 S CA -0.298 57.944 58.200 0.070 0.000 1.002 88 S CB 1.074 64.314 63.200 0.066 0.000 0.921 88 S HN 0.793 nan 8.310 nan 0.000 0.554 89 E N 0.769 121.004 120.200 0.057 0.000 2.482 89 E HA 0.088 4.437 4.350 -0.000 0.000 0.196 89 E C 1.707 178.349 176.600 0.069 0.000 1.047 89 E CA 0.567 57.001 56.400 0.056 0.000 0.869 89 E CB -0.270 29.450 29.700 0.033 0.000 0.836 89 E HN 0.803 nan 8.360 nan 0.000 0.520 90 A N 0.364 123.226 122.820 0.070 0.000 2.095 90 A HA 0.220 4.540 4.320 -0.000 0.000 0.212 90 A C 1.240 178.857 177.584 0.056 0.000 1.162 90 A CA 0.543 52.612 52.037 0.054 0.000 0.753 90 A CB 0.190 19.213 19.000 0.038 0.000 0.840 90 A HN 0.210 nan 8.150 nan 0.000 0.468 91 G N -0.288 108.567 108.800 0.092 0.000 2.400 91 G HA2 0.423 4.382 3.960 -0.000 0.000 0.301 91 G HA3 0.423 4.382 3.960 -0.000 0.000 0.301 91 G C -0.091 174.811 174.900 0.003 0.000 1.154 91 G CA 0.271 45.386 45.100 0.026 0.000 0.852 91 G HN 0.241 nan 8.290 nan 0.000 0.511 92 S N 0.656 116.278 115.700 -0.131 0.000 2.545 92 S HA 0.430 4.900 4.470 -0.000 0.000 0.275 92 S C -0.244 174.140 174.600 -0.361 0.000 1.299 92 S CA -0.648 57.486 58.200 -0.110 0.000 1.048 92 S CB 0.170 63.325 63.200 -0.074 0.000 0.938 92 S HN 0.586 nan 8.310 nan 0.000 0.496 93 H N 1.824 120.897 119.070 0.005 0.000 2.834 93 H HA 0.459 5.015 4.556 -0.000 0.000 0.369 93 H C -0.693 174.639 175.328 0.007 0.000 1.174 93 H CA -0.682 55.342 56.048 -0.040 0.000 1.165 93 H CB 2.017 31.798 29.762 0.032 0.000 1.820 93 H HN 0.531 nan 8.280 nan 0.000 0.558 94 T N 1.886 116.476 114.554 0.060 0.000 2.812 94 T HA 0.337 4.686 4.350 -0.000 0.000 0.282 94 T C -0.286 174.519 174.700 0.174 0.000 0.990 94 T CA -0.613 61.538 62.100 0.085 0.000 0.960 94 T CB 1.481 70.359 68.868 0.018 0.000 0.948 94 T HN 0.164 nan 8.240 nan 0.000 0.438 95 V N 4.066 124.086 119.914 0.176 0.000 2.417 95 V HA 0.473 4.592 4.120 -0.000 0.000 0.291 95 V C -0.306 175.866 176.094 0.129 0.000 1.024 95 V CA -0.739 61.647 62.300 0.144 0.000 0.861 95 V CB 1.717 33.467 31.823 -0.122 0.000 0.985 95 V HN 0.827 nan 8.190 nan 0.000 0.436 96 Q N 3.494 123.415 119.800 0.202 0.000 2.387 96 Q HA 0.743 5.083 4.340 -0.000 0.000 0.273 96 Q C -0.690 175.437 176.000 0.212 0.000 1.089 96 Q CA -0.819 55.134 55.803 0.251 0.000 0.824 96 Q CB 3.110 31.972 28.738 0.207 0.000 1.367 96 Q HN 0.644 nan 8.270 nan 0.000 0.443 97 R N 1.975 122.611 120.500 0.227 0.000 2.584 97 R HA 0.528 4.868 4.340 -0.000 0.000 0.276 97 R C -1.837 174.557 176.300 0.157 0.000 1.046 97 R CA -0.522 55.557 56.100 -0.036 0.000 0.906 97 R CB 1.687 31.801 30.300 -0.311 0.000 1.215 97 R HN 0.639 nan 8.270 nan 0.000 0.449 98 M N 5.134 124.764 119.600 0.049 0.000 2.393 98 M HA 0.391 4.871 4.480 -0.000 0.000 0.299 98 M C -2.049 174.326 176.300 0.125 0.000 1.103 98 M CA -0.664 54.612 55.300 -0.041 0.000 0.910 98 M CB 1.900 34.438 32.600 -0.104 0.000 1.659 98 M HN 0.713 nan 8.290 nan 0.000 0.445 99 Y N 1.484 121.867 120.300 0.138 0.000 2.562 99 Y HA 0.933 5.482 4.550 -0.000 0.000 0.345 99 Y C -0.489 175.612 175.900 0.334 0.000 1.045 99 Y CA -0.435 57.851 58.100 0.310 0.000 1.028 99 Y CB 1.294 40.033 38.460 0.466 0.000 1.297 99 Y HN 0.942 nan 8.280 nan 0.000 0.463 100 G N -0.400 108.808 108.800 0.681 0.000 2.323 100 G HA2 0.462 4.422 3.960 -0.000 0.000 0.291 100 G HA3 0.462 4.422 3.960 -0.000 0.000 0.291 100 G C -1.628 173.597 174.900 0.543 0.000 1.278 100 G CA -0.410 45.042 45.100 0.587 0.000 0.860 100 G HN 1.601 nan 8.290 nan 0.000 0.504 101 c N -0.946 117.900 118.600 0.410 0.000 2.898 101 c HA 0.899 5.469 4.570 -0.000 0.000 0.304 101 c C -1.394 172.836 174.090 0.234 0.000 1.237 101 c CA -1.179 55.351 56.329 0.334 0.000 1.529 101 c CB 1.668 44.376 42.510 0.330 0.000 2.021 101 c HN 0.710 nan 8.230 nan 0.000 0.474 102 D N 1.029 121.495 120.400 0.109 0.000 2.350 102 D HA 0.690 5.329 4.640 -0.000 0.000 0.245 102 D C -0.148 176.126 176.300 -0.044 0.000 1.036 102 D CA -0.082 53.947 54.000 0.049 0.000 0.848 102 D CB 2.124 42.947 40.800 0.038 0.000 1.307 102 D HN 0.932 nan 8.370 nan 0.000 0.469 103 V N -1.404 118.522 119.914 0.019 0.000 3.001 103 V HA 0.973 5.093 4.120 -0.000 0.000 0.314 103 V C 0.578 176.712 176.094 0.067 0.000 1.099 103 V CA -0.809 61.520 62.300 0.048 0.000 0.989 103 V CB 1.544 33.430 31.823 0.104 0.000 1.040 103 V HN 0.495 nan 8.190 nan 0.000 0.434 104 G N 0.936 109.793 108.800 0.094 0.000 2.510 104 G HA2 0.403 4.363 3.960 -0.000 0.000 0.280 104 G HA3 0.403 4.363 3.960 -0.000 0.000 0.280 104 G C 0.845 175.862 174.900 0.195 0.000 1.386 104 G CA 0.127 45.281 45.100 0.090 0.000 1.047 104 G HN 1.042 nan 8.290 nan 0.000 0.527 105 S N 0.453 116.241 115.700 0.146 0.000 2.400 105 S HA -0.156 4.314 4.470 -0.000 0.000 0.232 105 S C 1.672 176.411 174.600 0.232 0.000 1.025 105 S CA 1.754 60.073 58.200 0.198 0.000 0.993 105 S CB -0.254 62.998 63.200 0.085 0.000 0.808 105 S HN 0.775 nan 8.310 nan 0.000 0.478 106 D N -1.127 119.371 120.400 0.162 0.000 2.328 106 D HA -0.061 4.578 4.640 -0.000 0.000 0.226 106 D C -0.231 176.192 176.300 0.205 0.000 1.066 106 D CA -0.216 53.830 54.000 0.076 0.000 0.861 106 D CB -0.594 40.232 40.800 0.044 0.000 0.912 106 D HN 0.391 nan 8.370 nan 0.000 0.521 107 W N 0.619 121.954 121.300 0.057 0.000 3.834 107 W HA -0.243 4.417 4.660 0.000 0.000 0.320 107 W C -0.300 176.253 176.519 0.058 0.000 1.201 107 W CA -0.587 56.793 57.345 0.059 0.000 0.701 107 W CB -2.662 26.809 29.460 0.020 0.000 2.264 107 W HN 0.109 nan 8.180 nan 0.000 1.413 108 R N 0.185 120.836 120.500 0.251 0.000 2.428 108 R HA 0.437 4.777 4.340 -0.000 0.000 0.294 108 R C 0.346 176.758 176.300 0.187 0.000 1.000 108 R CA -1.186 55.031 56.100 0.195 0.000 0.960 108 R CB 0.616 31.002 30.300 0.143 0.000 1.076 108 R HN -0.121 nan 8.270 nan 0.000 0.475 109 F N 2.678 122.663 119.950 0.059 0.000 2.623 109 F HA -0.171 4.356 4.527 -0.000 0.000 0.386 109 F C 0.407 176.227 175.800 0.032 0.000 1.068 109 F CA 0.395 58.419 58.000 0.040 0.000 1.265 109 F CB 0.471 39.482 39.000 0.019 0.000 1.026 109 F HN 0.381 nan 8.300 nan 0.000 0.568 110 L N 5.110 125.914 121.223 -0.698 0.000 2.515 110 L HA 0.414 4.753 4.340 -0.000 0.000 0.202 110 L C 0.169 176.541 176.870 -0.830 0.000 1.056 110 L CA 0.777 55.303 54.840 -0.524 0.000 0.847 110 L CB -0.290 41.613 42.059 -0.261 0.000 1.131 110 L HN 0.636 nan 8.230 nan 0.000 0.484 111 R N -2.116 117.721 120.500 -1.104 0.000 2.680 111 R HA 0.620 4.960 4.340 -0.000 0.000 0.269 111 R C -0.884 175.021 176.300 -0.658 0.000 1.026 111 R CA -0.228 55.396 56.100 -0.793 0.000 0.889 111 R CB 1.885 31.896 30.300 -0.482 0.000 1.241 111 R HN 0.128 nan 8.270 nan 0.000 0.463 112 G N 0.772 109.390 108.800 -0.304 0.000 2.574 112 G HA2 0.684 4.644 3.960 -0.000 0.000 0.299 112 G HA3 0.684 4.644 3.960 -0.000 0.000 0.299 112 G C -1.823 172.885 174.900 -0.319 0.000 1.298 112 G CA -0.343 44.754 45.100 -0.004 0.000 0.952 112 G HN 0.359 nan 8.290 nan 0.000 0.477 113 Y N -0.243 120.232 120.300 0.292 0.000 2.504 113 Y HA 0.598 5.147 4.550 -0.000 0.000 0.344 113 Y C -0.374 175.788 175.900 0.436 0.000 1.023 113 Y CA -0.931 57.345 58.100 0.292 0.000 1.020 113 Y CB 2.845 41.440 38.460 0.226 0.000 1.282 113 Y HN 0.664 nan 8.280 nan 0.000 0.454 114 H N 3.406 122.771 119.070 0.491 0.000 3.278 114 H HA 0.278 4.833 4.556 -0.000 0.000 0.326 114 H C -1.914 173.780 175.328 0.610 0.000 1.113 114 H CA -0.473 55.891 56.048 0.527 0.000 1.553 114 H CB 1.391 31.418 29.762 0.441 0.000 1.997 114 H HN 0.949 nan 8.280 nan 0.000 0.456 115 Q N 3.822 123.790 119.800 0.280 0.000 2.462 115 Q HA 0.432 4.772 4.340 -0.000 0.000 0.285 115 Q C -1.866 174.355 176.000 0.369 0.000 1.035 115 Q CA -1.100 54.966 55.803 0.439 0.000 0.799 115 Q CB 2.714 31.692 28.738 0.399 0.000 1.452 115 Q HN 0.329 nan 8.270 nan 0.000 0.404 116 Y N -0.488 120.024 120.300 0.353 0.000 2.576 116 Y HA 0.822 5.372 4.550 -0.000 0.000 0.346 116 Y C -0.681 175.424 175.900 0.342 0.000 1.018 116 Y CA -0.558 57.751 58.100 0.349 0.000 1.050 116 Y CB 2.848 41.553 38.460 0.408 0.000 1.280 116 Y HN 0.924 nan 8.280 nan 0.000 0.474 117 A N 1.327 124.422 122.820 0.459 0.000 2.475 117 A HA 0.708 5.028 4.320 -0.000 0.000 0.301 117 A C -2.516 175.282 177.584 0.356 0.000 1.059 117 A CA -0.650 51.612 52.037 0.376 0.000 0.710 117 A CB 1.324 20.474 19.000 0.250 0.000 1.288 117 A HN 0.594 nan 8.150 nan 0.000 0.408 118 Y N 1.254 121.636 120.300 0.138 0.000 2.361 118 Y HA 0.426 4.976 4.550 -0.000 0.000 0.337 118 Y C -0.253 175.663 175.900 0.026 0.000 0.965 118 Y CA -1.111 57.003 58.100 0.024 0.000 1.091 118 Y CB 1.153 39.556 38.460 -0.096 0.000 1.182 118 Y HN 0.887 nan 8.280 nan 0.000 0.450 119 D N 4.478 124.656 120.400 -0.370 0.000 2.708 119 D HA -0.189 4.451 4.640 -0.000 0.000 0.236 119 D C 1.151 177.375 176.300 -0.126 0.000 1.146 119 D CA 1.866 55.676 54.000 -0.316 0.000 0.662 119 D CB -1.126 39.393 40.800 -0.467 0.000 1.059 119 D HN 1.259 nan 8.370 nan 0.000 0.428 120 G N -0.322 108.461 108.800 -0.028 0.000 2.148 120 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.254 120 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.254 120 G C 0.261 175.187 174.900 0.043 0.000 0.981 120 G CA 0.790 45.898 45.100 0.014 0.000 0.670 120 G HN 0.593 nan 8.290 nan 0.000 0.528 121 K N 0.688 121.129 120.400 0.069 0.000 2.270 121 K HA 0.368 4.688 4.320 -0.000 0.000 0.255 121 K C -0.496 176.215 176.600 0.184 0.000 0.936 121 K CA -0.928 55.419 56.287 0.101 0.000 0.809 121 K CB 0.880 33.424 32.500 0.075 0.000 1.131 121 K HN 0.058 nan 8.250 nan 0.000 0.427 122 D N 2.939 123.446 120.400 0.178 0.000 2.583 122 D HA -0.124 4.515 4.640 -0.000 0.000 0.232 122 D C 0.004 176.479 176.300 0.290 0.000 1.128 122 D CA 0.932 55.067 54.000 0.226 0.000 0.859 122 D CB 0.592 41.496 40.800 0.173 0.000 1.169 122 D HN 0.542 nan 8.370 nan 0.000 0.481 123 Y N 3.175 123.598 120.300 0.206 0.000 2.740 123 Y HA 0.348 4.897 4.550 -0.000 0.000 0.257 123 Y C 0.171 176.146 175.900 0.125 0.000 1.064 123 Y CA 0.062 58.271 58.100 0.180 0.000 1.351 123 Y CB 0.708 39.301 38.460 0.222 0.000 1.439 123 Y HN 0.413 nan 8.280 nan 0.000 0.488 124 I N 0.783 121.499 120.570 0.244 0.000 2.827 124 I HA 0.684 4.853 4.170 -0.000 0.000 0.298 124 I C -1.863 174.531 176.117 0.462 0.000 1.235 124 I CA -1.044 60.350 61.300 0.156 0.000 1.021 124 I CB 2.126 40.016 38.000 -0.183 0.000 1.259 124 I HN 0.170 nan 8.210 nan 0.000 0.427 125 A N 6.143 129.277 122.820 0.523 0.000 2.488 125 A HA 0.617 4.937 4.320 -0.000 0.000 0.298 125 A C -1.738 176.224 177.584 0.630 0.000 1.044 125 A CA -0.514 51.876 52.037 0.588 0.000 0.693 125 A CB 1.581 20.809 19.000 0.379 0.000 1.272 125 A HN 0.636 nan 8.150 nan 0.000 0.402 126 L N 1.974 123.523 121.223 0.543 0.000 2.410 126 L HA 0.336 4.676 4.340 -0.000 0.000 0.273 126 L C 0.434 177.304 176.870 0.001 0.000 1.144 126 L CA 0.550 55.367 54.840 -0.038 0.000 0.863 126 L CB 0.010 42.005 42.059 -0.107 0.000 1.140 126 L HN 0.712 nan 8.230 nan 0.000 0.463 127 K N 3.267 123.607 120.400 -0.100 0.000 2.120 127 K HA 0.069 4.389 4.320 -0.000 0.000 0.245 127 K C 0.836 177.399 176.600 -0.061 0.000 1.024 127 K CA -0.087 56.182 56.287 -0.029 0.000 0.906 127 K CB 0.552 33.039 32.500 -0.023 0.000 1.051 127 K HN 0.701 nan 8.250 nan 0.000 0.491 128 E N 1.231 121.410 120.200 -0.035 0.000 2.153 128 E HA -0.232 4.117 4.350 -0.000 0.000 0.194 128 E C 0.981 177.562 176.600 -0.031 0.000 0.988 128 E CA 1.815 58.186 56.400 -0.050 0.000 0.811 128 E CB 0.036 29.716 29.700 -0.033 0.000 0.746 128 E HN 0.631 nan 8.360 nan 0.000 0.466 129 D N 0.391 120.771 120.400 -0.034 0.000 2.378 129 D HA -0.183 4.457 4.640 -0.000 0.000 0.222 129 D C 1.115 177.384 176.300 -0.052 0.000 0.980 129 D CA 0.605 54.587 54.000 -0.028 0.000 0.907 129 D CB -0.366 40.418 40.800 -0.026 0.000 0.899 129 D HN 0.463 nan 8.370 nan 0.000 0.527 130 L N -2.092 119.075 121.223 -0.093 0.000 4.429 130 L HA -0.306 4.034 4.340 -0.000 0.000 0.422 130 L C 1.073 177.830 176.870 -0.188 0.000 1.149 130 L CA 0.873 55.631 54.840 -0.137 0.000 0.972 130 L CB -1.640 40.379 42.059 -0.067 0.000 2.059 130 L HN 0.183 nan 8.230 nan 0.000 0.870 131 R N -0.880 119.507 120.500 -0.189 0.000 2.487 131 R HA 0.252 4.592 4.340 -0.000 0.000 0.272 131 R C 0.405 176.587 176.300 -0.196 0.000 0.928 131 R CA 0.748 56.759 56.100 -0.149 0.000 1.077 131 R CB 1.131 31.394 30.300 -0.063 0.000 1.265 131 R HN 0.457 nan 8.270 nan 0.000 0.537 132 S N -1.151 114.361 115.700 -0.315 0.000 2.607 132 S HA 0.546 5.016 4.470 -0.000 0.000 0.273 132 S C -1.506 172.880 174.600 -0.356 0.000 1.148 132 S CA -1.020 57.039 58.200 -0.234 0.000 0.833 132 S CB 1.344 64.516 63.200 -0.046 0.000 1.130 132 S HN 0.199 nan 8.310 nan 0.000 0.470 133 W N 0.395 121.760 121.300 0.108 0.000 2.689 133 W HA 0.607 5.267 4.660 -0.000 0.000 0.340 133 W C -0.456 176.103 176.519 0.067 0.000 1.060 133 W CA -0.579 56.839 57.345 0.122 0.000 1.218 133 W CB 2.308 31.843 29.460 0.124 0.000 1.410 133 W HN 0.588 nan 8.180 nan 0.000 0.528 134 T N 2.732 117.483 114.554 0.328 0.000 2.756 134 T HA 0.639 4.989 4.350 -0.000 0.000 0.290 134 T C -0.504 174.259 174.700 0.106 0.000 0.985 134 T CA -0.395 61.812 62.100 0.177 0.000 0.955 134 T CB 0.671 69.633 68.868 0.157 0.000 0.930 134 T HN 0.465 nan 8.240 nan 0.000 0.451 135 A N 2.074 124.897 122.820 0.005 0.000 2.332 135 A HA 0.756 5.076 4.320 -0.000 0.000 0.300 135 A C 0.881 178.405 177.584 -0.100 0.000 1.153 135 A CA -0.710 51.245 52.037 -0.136 0.000 0.764 135 A CB 0.913 19.766 19.000 -0.245 0.000 1.174 135 A HN 0.881 nan 8.150 nan 0.000 0.467 136 A N 1.729 124.496 122.820 -0.087 0.000 2.147 136 A HA 0.279 4.599 4.320 -0.000 0.000 0.211 136 A C 0.618 178.174 177.584 -0.047 0.000 1.160 136 A CA 0.609 52.624 52.037 -0.036 0.000 0.781 136 A CB 0.066 19.072 19.000 0.010 0.000 0.842 136 A HN 0.675 nan 8.150 nan 0.000 0.475 137 D N -1.296 119.044 120.400 -0.099 0.000 2.326 137 D HA 0.345 4.985 4.640 -0.000 0.000 0.251 137 D C 1.057 177.254 176.300 -0.172 0.000 1.023 137 D CA -0.507 53.445 54.000 -0.079 0.000 0.966 137 D CB 0.967 41.757 40.800 -0.017 0.000 1.156 137 D HN -0.091 nan 8.370 nan 0.000 0.494 138 M N 0.752 120.258 119.600 -0.156 0.000 2.175 138 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 138 M C 1.841 177.922 176.300 -0.364 0.000 1.063 138 M CA 0.942 56.111 55.300 -0.220 0.000 1.119 138 M CB -1.178 31.322 32.600 -0.166 0.000 1.377 138 M HN 0.490 nan 8.290 nan 0.000 0.415 139 A N 0.196 122.771 122.820 -0.408 0.000 1.877 139 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 139 A C 2.394 179.601 177.584 -0.629 0.000 1.186 139 A CA 2.207 53.870 52.037 -0.623 0.000 0.620 139 A CB -1.006 17.603 19.000 -0.652 0.000 0.822 139 A HN 0.466 nan 8.150 nan 0.000 0.443 140 A N -0.887 121.565 122.820 -0.612 0.000 1.972 140 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 140 A C 2.092 179.234 177.584 -0.737 0.000 1.169 140 A CA 1.685 53.134 52.037 -0.981 0.000 0.635 140 A CB -0.553 17.825 19.000 -1.036 0.000 0.810 140 A HN 0.673 nan 8.150 nan 0.000 0.446 141 Q N -0.998 118.447 119.800 -0.591 0.000 2.170 141 Q HA -0.121 4.219 4.340 -0.000 0.000 0.203 141 Q C 2.095 177.510 176.000 -0.975 0.000 0.976 141 Q CA 1.807 57.212 55.803 -0.664 0.000 0.858 141 Q CB -0.320 28.145 28.738 -0.455 0.000 0.907 141 Q HN 0.689 nan 8.270 nan 0.000 0.433 142 T N 0.125 114.222 114.554 -0.762 0.000 2.746 142 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 142 T C 1.900 176.248 174.700 -0.586 0.000 1.039 142 T CA 1.667 63.377 62.100 -0.650 0.000 1.142 142 T CB -0.337 68.118 68.868 -0.688 0.000 0.866 142 T HN 0.308 nan 8.240 nan 0.000 0.444 143 T N 1.526 115.681 114.554 -0.664 0.000 2.746 143 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 143 T C 1.968 176.065 174.700 -1.005 0.000 1.039 143 T CA 1.311 62.953 62.100 -0.763 0.000 1.142 143 T CB -0.202 68.206 68.868 -0.766 0.000 0.866 143 T HN 0.416 nan 8.240 nan 0.000 0.444 144 K N 0.325 120.198 120.400 -0.878 0.000 2.044 144 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 144 K C 2.018 178.426 176.600 -0.321 0.000 1.049 144 K CA 1.846 57.740 56.287 -0.656 0.000 0.927 144 K CB -0.227 32.022 32.500 -0.418 0.000 0.713 144 K HN 0.614 nan 8.250 nan 0.000 0.443 145 H N -0.483 118.425 119.070 -0.270 0.000 2.423 145 H HA -0.008 4.547 4.556 -0.000 0.000 0.297 145 H C 1.992 177.246 175.328 -0.122 0.000 1.075 145 H CA 0.820 56.775 56.048 -0.154 0.000 1.342 145 H CB 0.238 29.916 29.762 -0.141 0.000 1.395 145 H HN 0.163 nan 8.280 nan 0.000 0.530 146 K N 0.226 120.595 120.400 -0.052 0.000 2.057 146 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 146 K C 1.609 178.288 176.600 0.133 0.000 1.049 146 K CA 1.091 57.386 56.287 0.013 0.000 0.931 146 K CB -0.019 32.476 32.500 -0.009 0.000 0.714 146 K HN 0.366 nan 8.250 nan 0.000 0.440 147 W N 1.704 122.876 121.300 -0.214 0.000 2.476 147 W HA -0.010 4.650 4.660 -0.000 0.000 0.281 147 W C 1.775 178.240 176.519 -0.089 0.000 1.230 147 W CA 0.319 57.518 57.345 -0.244 0.000 1.287 147 W CB -0.598 28.488 29.460 -0.623 0.000 1.108 147 W HN 0.205 nan 8.180 nan 0.000 0.567 148 E N 0.067 120.362 120.200 0.159 0.000 2.072 148 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 148 E C 2.344 178.859 176.600 -0.142 0.000 0.985 148 E CA 1.582 58.043 56.400 0.101 0.000 0.801 148 E CB -0.394 29.378 29.700 0.120 0.000 0.750 148 E HN 0.103 nan 8.360 nan 0.000 0.452 149 A N 1.117 123.878 122.820 -0.098 0.000 1.929 149 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 149 A C 2.219 179.687 177.584 -0.194 0.000 1.176 149 A CA 1.334 53.275 52.037 -0.160 0.000 0.628 149 A CB -0.280 18.692 19.000 -0.046 0.000 0.816 149 A HN 0.254 nan 8.150 nan 0.000 0.444 150 A N -1.631 121.143 122.820 -0.076 0.000 2.238 150 A HA 0.198 4.518 4.320 -0.000 0.000 0.208 150 A C 0.552 178.179 177.584 0.072 0.000 1.177 150 A CA 0.324 52.370 52.037 0.015 0.000 0.804 150 A CB -0.679 18.341 19.000 0.033 0.000 0.823 150 A HN 0.600 nan 8.150 nan 0.000 0.482 151 H N -1.639 117.486 119.070 0.092 0.000 2.692 151 H HA -0.136 4.419 4.556 -0.000 0.000 0.316 151 H C 1.133 176.507 175.328 0.077 0.000 1.176 151 H CA 0.613 56.717 56.048 0.094 0.000 1.142 151 H CB -1.959 27.832 29.762 0.049 0.000 1.475 151 H HN 0.301 nan 8.280 nan 0.000 0.423 152 V N -0.142 119.867 119.914 0.158 0.000 2.453 152 V HA -0.222 3.897 4.120 -0.000 0.000 0.247 152 V C 2.595 178.778 176.094 0.149 0.000 1.048 152 V CA 1.944 64.270 62.300 0.044 0.000 1.049 152 V CB -0.484 31.210 31.823 -0.214 0.000 0.672 152 V HN 0.710 nan 8.190 nan 0.000 0.457 153 A N 0.059 123.085 122.820 0.343 0.000 1.902 153 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 153 A C 2.103 179.698 177.584 0.019 0.000 1.181 153 A CA 2.004 54.111 52.037 0.116 0.000 0.623 153 A CB -0.468 18.505 19.000 -0.046 0.000 0.818 153 A HN 0.563 nan 8.150 nan 0.000 0.443 154 E N 0.203 120.447 120.200 0.072 0.000 2.038 154 E HA -0.239 4.110 4.350 -0.000 0.000 0.195 154 E C 2.246 178.850 176.600 0.006 0.000 1.000 154 E CA 1.908 58.330 56.400 0.037 0.000 0.803 154 E CB -0.339 29.402 29.700 0.068 0.000 0.750 154 E HN 0.807 nan 8.360 nan 0.000 0.448 155 Q N 0.140 119.941 119.800 0.002 0.000 2.124 155 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 155 Q C 2.276 178.253 176.000 -0.037 0.000 0.977 155 Q CA 1.013 56.797 55.803 -0.031 0.000 0.850 155 Q CB -0.199 28.497 28.738 -0.070 0.000 0.901 155 Q HN 0.273 nan 8.270 nan 0.000 0.429 156 L N 0.382 121.565 121.223 -0.067 0.000 2.093 156 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 156 L C 2.732 179.618 176.870 0.027 0.000 1.085 156 L CA 0.989 55.797 54.840 -0.054 0.000 0.755 156 L CB -0.361 41.617 42.059 -0.136 0.000 0.904 156 L HN 0.216 nan 8.230 nan 0.000 0.435 157 R N 0.296 120.783 120.500 -0.021 0.000 2.083 157 R HA -0.226 4.114 4.340 -0.000 0.000 0.237 157 R C 2.300 178.559 176.300 -0.067 0.000 1.137 157 R CA 1.694 57.762 56.100 -0.054 0.000 0.951 157 R CB -0.288 29.970 30.300 -0.071 0.000 0.851 157 R HN 0.363 nan 8.270 nan 0.000 0.434 158 A N -0.021 122.781 122.820 -0.029 0.000 1.940 158 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 158 A C 2.006 179.604 177.584 0.025 0.000 1.176 158 A CA 1.515 53.541 52.037 -0.019 0.000 0.631 158 A CB -0.834 18.168 19.000 0.003 0.000 0.814 158 A HN 0.640 nan 8.150 nan 0.000 0.446 159 Y N 0.268 120.540 120.300 -0.046 0.000 2.133 159 Y HA -0.086 4.464 4.550 -0.000 0.000 0.287 159 Y C 1.942 177.865 175.900 0.039 0.000 1.134 159 Y CA 1.839 59.937 58.100 -0.003 0.000 1.133 159 Y CB -0.309 38.131 38.460 -0.034 0.000 0.987 159 Y HN 0.190 nan 8.280 nan 0.000 0.502 160 L N -0.017 121.213 121.223 0.011 0.000 2.093 160 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 160 L C 1.974 178.774 176.870 -0.117 0.000 1.085 160 L CA 1.682 56.533 54.840 0.020 0.000 0.755 160 L CB -0.381 41.802 42.059 0.207 0.000 0.904 160 L HN 0.277 nan 8.230 nan 0.000 0.435 161 E N -0.824 119.165 120.200 -0.351 0.000 2.474 161 E HA 0.047 4.397 4.350 -0.000 0.000 0.194 161 E C 1.452 177.898 176.600 -0.256 0.000 1.041 161 E CA 0.375 56.414 56.400 -0.603 0.000 0.874 161 E CB 0.424 29.674 29.700 -0.749 0.000 0.914 161 E HN 0.504 nan 8.360 nan 0.000 0.498 162 G N 0.488 109.186 108.800 -0.170 0.000 2.560 162 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.212 162 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.212 162 G C 1.259 176.122 174.900 -0.061 0.000 2.038 162 G CA 0.338 45.384 45.100 -0.090 0.000 0.728 162 G HN 0.003 nan 8.290 nan 0.000 0.784 163 T N 0.636 115.169 114.554 -0.036 0.000 2.624 163 T HA -0.328 4.022 4.350 -0.000 0.000 0.266 163 T C 2.305 177.007 174.700 0.003 0.000 1.050 163 T CA 1.966 64.104 62.100 0.063 0.000 1.163 163 T CB -0.850 68.070 68.868 0.086 0.000 0.861 163 T HN 0.434 nan 8.240 nan 0.000 0.443 164 c N 1.098 119.458 118.600 -0.401 0.000 2.425 164 c HA -0.029 4.541 4.570 -0.000 0.000 0.277 164 c C 2.778 176.880 174.090 0.020 0.000 1.280 164 c CA 0.630 56.811 56.329 -0.247 0.000 1.744 164 c CB -1.307 40.947 42.510 -0.427 0.000 1.989 164 c HN 0.420 nan 8.230 nan 0.000 0.491 165 V N 0.653 120.575 119.914 0.012 0.000 2.453 165 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 165 V C 2.433 178.521 176.094 -0.010 0.000 1.048 165 V CA 2.309 64.639 62.300 0.050 0.000 1.049 165 V CB -0.720 31.163 31.823 0.101 0.000 0.672 165 V HN 0.594 nan 8.190 nan 0.000 0.457 166 E N -1.063 119.124 120.200 -0.022 0.000 2.077 166 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 166 E C 2.035 178.460 176.600 -0.292 0.000 0.989 166 E CA 1.749 58.073 56.400 -0.126 0.000 0.800 166 E CB -0.198 29.426 29.700 -0.127 0.000 0.746 166 E HN 0.701 nan 8.360 nan 0.000 0.452 167 W N 0.587 121.754 121.300 -0.220 0.000 2.409 167 W HA -0.069 4.591 4.660 -0.000 0.000 0.299 167 W C 2.121 178.242 176.519 -0.663 0.000 1.203 167 W CA 0.184 57.254 57.345 -0.458 0.000 1.298 167 W CB -0.571 28.687 29.460 -0.337 0.000 1.127 167 W HN 0.110 nan 8.180 nan 0.000 0.528 168 L N 1.458 122.599 121.223 -0.136 0.000 2.013 168 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 168 L C 2.358 179.010 176.870 -0.363 0.000 1.073 168 L CA 1.982 56.737 54.840 -0.141 0.000 0.753 168 L CB -0.912 41.115 42.059 -0.053 0.000 0.890 168 L HN -0.027 nan 8.230 nan 0.000 0.432 169 R N -0.736 119.548 120.500 -0.360 0.000 2.081 169 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 169 R C 2.395 178.493 176.300 -0.336 0.000 1.131 169 R CA 1.564 57.412 56.100 -0.420 0.000 0.960 169 R CB -0.718 29.560 30.300 -0.036 0.000 0.856 169 R HN 0.447 nan 8.270 nan 0.000 0.436 170 R N 0.511 120.788 120.500 -0.371 0.000 2.073 170 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 170 R C 1.943 178.090 176.300 -0.255 0.000 1.134 170 R CA 1.597 57.476 56.100 -0.367 0.000 0.952 170 R CB -0.236 29.697 30.300 -0.612 0.000 0.850 170 R HN 0.181 nan 8.270 nan 0.000 0.433 171 Y N 1.035 121.193 120.300 -0.237 0.000 2.181 171 Y HA -0.169 4.380 4.550 -0.000 0.000 0.288 171 Y C 2.264 177.777 175.900 -0.645 0.000 1.146 171 Y CA 0.887 58.762 58.100 -0.376 0.000 1.164 171 Y CB -0.770 37.459 38.460 -0.386 0.000 0.982 171 Y HN 0.052 nan 8.280 nan 0.000 0.515 172 L N -0.401 120.543 121.223 -0.464 0.000 2.079 172 L HA -0.236 4.103 4.340 -0.000 0.000 0.210 172 L C 2.476 179.141 176.870 -0.341 0.000 1.081 172 L CA 1.769 56.255 54.840 -0.589 0.000 0.752 172 L CB -0.368 41.077 42.059 -1.023 0.000 0.896 172 L HN 0.149 nan 8.230 nan 0.000 0.433 173 E N 0.320 120.406 120.200 -0.190 0.000 2.051 173 E HA -0.147 4.203 4.350 -0.000 0.000 0.189 173 E C 1.925 178.476 176.600 -0.083 0.000 0.979 173 E CA 1.106 57.486 56.400 -0.032 0.000 0.803 173 E CB -0.020 29.702 29.700 0.036 0.000 0.761 173 E HN 0.309 nan 8.360 nan 0.000 0.451 174 N N -0.114 118.525 118.700 -0.102 0.000 2.223 174 N HA -0.072 4.667 4.740 -0.000 0.000 0.185 174 N C 1.351 176.807 175.510 -0.090 0.000 1.016 174 N CA 1.382 54.413 53.050 -0.032 0.000 0.863 174 N CB -0.475 38.062 38.487 0.084 0.000 0.983 174 N HN 0.249 nan 8.380 nan 0.000 0.429 175 G N 1.094 109.648 108.800 -0.411 0.000 3.383 175 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.251 175 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.251 175 G C 1.282 175.942 174.900 -0.400 0.000 1.203 175 G CA -0.140 44.539 45.100 -0.702 0.000 0.852 175 G HN 0.423 nan 8.290 nan 0.000 0.531 176 K N 1.076 121.356 120.400 -0.199 0.000 2.063 176 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 176 K C 1.935 178.503 176.600 -0.053 0.000 1.048 176 K CA 1.689 57.917 56.287 -0.099 0.000 0.928 176 K CB -0.301 32.186 32.500 -0.021 0.000 0.713 176 K HN 0.441 nan 8.250 nan 0.000 0.442 177 E N 1.391 121.569 120.200 -0.036 0.000 2.268 177 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 177 E C 1.592 178.182 176.600 -0.016 0.000 0.995 177 E CA 1.672 58.069 56.400 -0.005 0.000 0.836 177 E CB -0.109 29.599 29.700 0.013 0.000 0.763 177 E HN 0.560 nan 8.360 nan 0.000 0.491 178 T N -1.366 113.158 114.554 -0.049 0.000 3.056 178 T HA 0.142 4.492 4.350 -0.000 0.000 0.241 178 T C 1.998 176.625 174.700 -0.122 0.000 1.006 178 T CA 0.113 62.161 62.100 -0.087 0.000 1.115 178 T CB -0.450 68.399 68.868 -0.032 0.000 0.939 178 T HN 0.117 nan 8.240 nan 0.000 0.462 179 L N 0.695 121.829 121.223 -0.147 0.000 2.201 179 L HA 0.090 4.430 4.340 -0.000 0.000 0.212 179 L C 2.504 179.439 176.870 0.109 0.000 1.105 179 L CA 1.202 56.003 54.840 -0.065 0.000 0.775 179 L CB -0.499 41.369 42.059 -0.318 0.000 0.913 179 L HN 0.334 nan 8.230 nan 0.000 0.440 180 Q N 0.055 119.898 119.800 0.071 0.000 2.220 180 Q HA 0.077 4.417 4.340 -0.000 0.000 0.205 180 Q C 0.347 176.463 176.000 0.194 0.000 0.865 180 Q CA -0.281 55.624 55.803 0.171 0.000 0.960 180 Q CB 0.466 29.285 28.738 0.136 0.000 1.097 180 Q HN 0.336 nan 8.270 nan 0.000 0.493 181 R N 1.264 121.876 120.500 0.186 0.000 2.531 181 R HA 0.245 4.584 4.340 -0.000 0.000 0.273 181 R C -0.455 176.030 176.300 0.307 0.000 1.070 181 R CA 0.244 56.458 56.100 0.190 0.000 1.112 181 R CB 0.779 31.148 30.300 0.114 0.000 1.049 181 R HN -0.091 nan 8.270 nan 0.000 0.508 182 T N -0.410 114.301 114.554 0.261 0.000 2.841 182 T HA 0.330 4.679 4.350 -0.000 0.000 0.285 182 T C -1.098 173.778 174.700 0.294 0.000 0.991 182 T CA -0.991 61.304 62.100 0.325 0.000 0.966 182 T CB 1.499 70.516 68.868 0.249 0.000 0.962 182 T HN 0.529 nan 8.240 nan 0.000 0.438 183 D N 2.911 123.525 120.400 0.358 0.000 2.441 183 D HA 0.527 5.167 4.640 -0.000 0.000 0.231 183 D C 0.348 176.764 176.300 0.193 0.000 1.073 183 D CA -0.223 53.925 54.000 0.246 0.000 0.850 183 D CB 1.531 42.474 40.800 0.238 0.000 1.062 183 D HN 0.943 nan 8.370 nan 0.000 0.524 184 A N 4.112 127.010 122.820 0.130 0.000 2.483 184 A HA 0.339 4.658 4.320 -0.000 0.000 0.238 184 A C -2.006 175.571 177.584 -0.013 0.000 1.070 184 A CA -0.782 51.267 52.037 0.020 0.000 0.770 184 A CB -0.225 18.819 19.000 0.073 0.000 1.008 184 A HN 0.317 nan 8.150 nan 0.000 0.497 185 P HA 0.131 nan 4.420 nan 0.000 0.268 185 P C -0.794 176.560 177.300 0.090 0.000 1.204 185 P CA 0.135 63.269 63.100 0.057 0.000 0.768 185 P CB 0.420 32.051 31.700 -0.114 0.000 0.842 186 K N 1.669 122.159 120.400 0.151 0.000 2.234 186 K HA 0.389 4.709 4.320 -0.000 0.000 0.282 186 K C 0.730 177.443 176.600 0.188 0.000 1.039 186 K CA -0.177 56.192 56.287 0.136 0.000 0.928 186 K CB 0.524 33.099 32.500 0.124 0.000 1.039 186 K HN 0.500 nan 8.250 nan 0.000 0.470 187 T N -0.024 114.631 114.554 0.167 0.000 2.930 187 T HA 0.581 4.931 4.350 -0.000 0.000 0.290 187 T C -0.611 174.257 174.700 0.281 0.000 1.052 187 T CA -0.890 61.331 62.100 0.202 0.000 1.017 187 T CB 1.446 70.374 68.868 0.099 0.000 1.137 187 T HN 0.833 nan 8.240 nan 0.000 0.511 188 H N -0.225 118.971 119.070 0.210 0.000 2.917 188 H HA 0.511 5.067 4.556 -0.000 0.000 0.299 188 H C -2.120 173.421 175.328 0.354 0.000 1.418 188 H CA -1.203 54.970 56.048 0.209 0.000 1.138 188 H CB 1.129 30.974 29.762 0.138 0.000 1.830 188 H HN 0.704 nan 8.280 nan 0.000 0.514 189 M N 1.686 121.509 119.600 0.372 0.000 2.464 189 M HA 0.399 4.879 4.480 -0.000 0.000 0.308 189 M C -0.687 175.995 176.300 0.637 0.000 1.127 189 M CA -0.632 54.952 55.300 0.473 0.000 0.913 189 M CB 2.577 35.564 32.600 0.646 0.000 1.689 189 M HN 0.839 nan 8.290 nan 0.000 0.445 190 T N -1.909 112.923 114.554 0.464 0.000 2.924 190 T HA 0.557 4.907 4.350 -0.000 0.000 0.291 190 T C -1.061 173.594 174.700 -0.075 0.000 1.045 190 T CA -0.730 61.552 62.100 0.302 0.000 1.015 190 T CB 1.843 70.910 68.868 0.332 0.000 1.103 190 T HN 0.725 nan 8.240 nan 0.000 0.496 191 H N 0.721 119.481 119.070 -0.517 0.000 2.782 191 H HA 0.420 4.976 4.556 -0.000 0.000 0.347 191 H C -1.702 173.210 175.328 -0.692 0.000 1.038 191 H CA -0.419 55.171 56.048 -0.763 0.000 1.255 191 H CB 1.416 30.333 29.762 -1.408 0.000 1.623 191 H HN 0.917 nan 8.280 nan 0.000 0.525 192 H N 2.194 120.984 119.070 -0.466 0.000 2.934 192 H HA 0.455 5.011 4.556 -0.000 0.000 0.340 192 H C -0.573 174.547 175.328 -0.347 0.000 1.008 192 H CA -0.402 55.489 56.048 -0.263 0.000 1.317 192 H CB 1.742 31.399 29.762 -0.175 0.000 1.670 192 H HN 0.787 nan 8.280 nan 0.000 0.516 193 A N 2.834 125.600 122.820 -0.090 0.000 2.488 193 A HA 0.215 4.534 4.320 -0.000 0.000 0.249 193 A C 0.771 178.286 177.584 -0.115 0.000 1.083 193 A CA -0.213 51.750 52.037 -0.124 0.000 0.768 193 A CB 0.264 19.245 19.000 -0.033 0.000 1.017 193 A HN 0.636 nan 8.150 nan 0.000 0.496 194 V N 2.299 122.113 119.914 -0.167 0.000 2.685 194 V HA 0.032 4.152 4.120 -0.000 0.000 0.244 194 V C 1.335 177.344 176.094 -0.141 0.000 1.054 194 V CA 1.931 64.139 62.300 -0.153 0.000 1.076 194 V CB -0.357 31.356 31.823 -0.183 0.000 0.725 194 V HN 1.064 nan 8.190 nan 0.000 0.467 195 S N -1.022 114.572 115.700 -0.175 0.000 2.998 195 S HA 0.341 4.811 4.470 -0.000 0.000 0.323 195 S C 0.004 174.549 174.600 -0.092 0.000 1.141 195 S CA -0.277 57.831 58.200 -0.155 0.000 0.873 195 S CB 1.033 64.035 63.200 -0.330 0.000 1.315 195 S HN 0.126 nan 8.310 nan 0.000 0.637 196 D N 0.508 120.900 120.400 -0.014 0.000 2.347 196 D HA 0.114 4.753 4.640 -0.000 0.000 0.213 196 D C 1.096 177.447 176.300 0.084 0.000 0.985 196 D CA 1.291 55.318 54.000 0.046 0.000 0.879 196 D CB -0.335 40.515 40.800 0.083 0.000 0.919 196 D HN 0.858 nan 8.370 nan 0.000 0.526 197 H N -2.198 116.858 119.070 -0.023 0.000 2.893 197 H HA 0.510 5.066 4.556 -0.000 0.000 0.270 197 H C 0.042 175.346 175.328 -0.040 0.000 1.095 197 H CA -0.445 55.589 56.048 -0.022 0.000 1.186 197 H CB 0.555 30.307 29.762 -0.016 0.000 1.562 197 H HN -0.139 nan 8.280 nan 0.000 0.536 198 E N 0.316 120.368 120.200 -0.247 0.000 2.408 198 E HA 0.753 5.102 4.350 -0.000 0.000 0.275 198 E C -1.473 174.979 176.600 -0.248 0.000 0.935 198 E CA -1.272 54.984 56.400 -0.239 0.000 0.775 198 E CB 2.673 32.187 29.700 -0.310 0.000 1.277 198 E HN 0.348 nan 8.360 nan 0.000 0.455 199 A N 0.858 123.490 122.820 -0.313 0.000 2.572 199 A HA 0.611 4.931 4.320 -0.000 0.000 0.295 199 A C -0.984 176.288 177.584 -0.521 0.000 1.072 199 A CA -0.644 51.118 52.037 -0.457 0.000 0.691 199 A CB 1.908 20.498 19.000 -0.683 0.000 1.291 199 A HN 0.394 nan 8.150 nan 0.000 0.404 200 T N 2.175 116.432 114.554 -0.496 0.000 2.780 200 T HA 0.484 4.834 4.350 -0.000 0.000 0.294 200 T C -0.266 174.105 174.700 -0.549 0.000 0.949 200 T CA 0.172 62.005 62.100 -0.445 0.000 1.074 200 T CB 0.053 68.740 68.868 -0.301 0.000 0.910 200 T HN 0.414 nan 8.240 nan 0.000 0.501 201 L N 4.018 124.888 121.223 -0.589 0.000 2.272 201 L HA 0.548 4.888 4.340 -0.000 0.000 0.289 201 L C 0.356 177.063 176.870 -0.270 0.000 1.032 201 L CA -0.687 53.853 54.840 -0.501 0.000 0.810 201 L CB 1.229 42.881 42.059 -0.679 0.000 1.205 201 L HN 0.455 nan 8.230 nan 0.000 0.422 202 R N 3.235 123.721 120.500 -0.023 0.000 2.494 202 R HA 0.452 4.792 4.340 -0.000 0.000 0.305 202 R C -1.351 175.088 176.300 0.232 0.000 0.959 202 R CA -0.436 55.688 56.100 0.041 0.000 0.864 202 R CB 1.687 31.813 30.300 -0.291 0.000 1.159 202 R HN 0.659 nan 8.270 nan 0.000 0.446 203 c N 5.944 124.710 118.600 0.276 0.000 2.329 203 c HA 0.610 5.180 4.570 -0.000 0.000 0.329 203 c C -1.204 172.830 174.090 -0.093 0.000 1.275 203 c CA -0.589 55.783 56.329 0.073 0.000 1.726 203 c CB -0.178 42.176 42.510 -0.260 0.000 2.291 203 c HN 0.917 nan 8.230 nan 0.000 0.514 204 W N 3.906 125.168 121.300 -0.063 0.000 2.606 204 W HA 0.638 5.298 4.660 -0.001 0.000 0.332 204 W C -0.150 176.405 176.519 0.060 0.000 1.052 204 W CA -0.392 56.958 57.345 0.009 0.000 1.223 204 W CB 1.678 31.005 29.460 -0.222 0.000 1.383 204 W HN 0.921 nan 8.180 nan 0.000 0.524 205 A N 4.494 127.583 122.820 0.448 0.000 2.319 205 A HA 0.865 5.185 4.320 -0.000 0.000 0.310 205 A C -1.307 176.661 177.584 0.640 0.000 1.152 205 A CA -0.520 51.750 52.037 0.389 0.000 0.783 205 A CB 0.562 19.651 19.000 0.148 0.000 1.184 205 A HN 0.696 nan 8.150 nan 0.000 0.474 206 L N 1.216 122.747 121.223 0.513 0.000 2.301 206 L HA 0.485 4.825 4.340 -0.000 0.000 0.264 206 L C 0.750 177.793 176.870 0.288 0.000 1.016 206 L CA -0.713 54.352 54.840 0.375 0.000 0.821 206 L CB 2.041 44.249 42.059 0.249 0.000 1.346 206 L HN 1.017 nan 8.230 nan 0.000 0.429 207 S N 0.118 115.877 115.700 0.097 0.000 3.427 207 S HA -0.248 4.221 4.470 -0.000 0.000 0.373 207 S C -0.354 174.321 174.600 0.125 0.000 0.973 207 S CA 0.821 59.048 58.200 0.043 0.000 1.218 207 S CB -2.559 60.671 63.200 0.050 0.000 0.912 207 S HN 0.493 nan 8.310 nan 0.000 0.483 208 F N -1.839 118.186 119.950 0.126 0.000 2.440 208 F HA 0.888 5.415 4.527 -0.000 0.000 0.328 208 F C -0.257 175.748 175.800 0.342 0.000 1.070 208 F CA -1.881 56.162 58.000 0.073 0.000 1.011 208 F CB 0.739 39.605 39.000 -0.224 0.000 1.226 208 F HN 0.118 nan 8.300 nan 0.000 0.491 209 Y N 2.584 123.159 120.300 0.458 0.000 2.436 209 Y HA 0.440 4.990 4.550 -0.001 0.000 0.327 209 Y C -2.912 173.312 175.900 0.539 0.000 1.138 209 Y CA -2.300 56.095 58.100 0.491 0.000 1.042 209 Y CB 2.251 40.902 38.460 0.319 0.000 1.302 209 Y HN 0.511 nan 8.280 nan 0.000 0.439 210 P HA 0.228 nan 4.420 nan 0.000 0.289 210 P C -0.051 177.207 177.300 -0.069 0.000 1.299 210 P CA 0.400 63.099 63.100 -0.669 0.000 0.766 210 P CB 0.976 32.306 31.700 -0.615 0.000 1.226 211 A N -0.872 121.690 122.820 -0.431 0.000 1.969 211 A HA -0.137 4.182 4.320 -0.000 0.000 0.218 211 A C 1.199 178.763 177.584 -0.034 0.000 1.169 211 A CA 0.927 52.659 52.037 -0.509 0.000 0.635 211 A CB -1.259 16.997 19.000 -1.241 0.000 0.810 211 A HN 0.670 nan 8.150 nan 0.000 0.445 212 E N -0.329 119.795 120.200 -0.126 0.000 2.480 212 E HA 0.323 4.673 4.350 -0.000 0.000 0.258 212 E C -0.720 175.843 176.600 -0.061 0.000 0.984 212 E CA 0.265 56.598 56.400 -0.112 0.000 0.930 212 E CB 0.074 29.668 29.700 -0.178 0.000 0.936 212 E HN 0.446 nan 8.360 nan 0.000 0.466 213 I N 3.049 123.581 120.570 -0.064 0.000 2.828 213 I HA 0.197 4.367 4.170 -0.000 0.000 0.295 213 I C -1.430 174.629 176.117 -0.097 0.000 1.459 213 I CA -0.348 60.892 61.300 -0.100 0.000 1.015 213 I CB 2.340 40.159 38.000 -0.302 0.000 1.345 213 I HN 0.423 nan 8.210 nan 0.000 0.449 214 T N 7.083 121.580 114.554 -0.095 0.000 2.807 214 T HA 0.641 4.990 4.350 -0.000 0.000 0.279 214 T C -1.149 173.501 174.700 -0.083 0.000 0.993 214 T CA -0.380 61.675 62.100 -0.076 0.000 0.970 214 T CB 1.532 70.365 68.868 -0.058 0.000 0.950 214 T HN 0.344 nan 8.240 nan 0.000 0.441 215 L N 4.216 125.393 121.223 -0.077 0.000 2.441 215 L HA 0.713 5.053 4.340 -0.000 0.000 0.270 215 L C -0.268 176.560 176.870 -0.070 0.000 0.973 215 L CA -0.015 54.769 54.840 -0.093 0.000 0.842 215 L CB 1.474 43.474 42.059 -0.098 0.000 1.239 215 L HN 0.894 nan 8.230 nan 0.000 0.406 216 T N -0.226 114.282 114.554 -0.076 0.000 2.883 216 T HA 0.646 4.996 4.350 -0.000 0.000 0.296 216 T C -1.043 173.641 174.700 -0.028 0.000 1.117 216 T CA -0.666 61.433 62.100 -0.002 0.000 1.006 216 T CB 1.078 69.962 68.868 0.026 0.000 1.191 216 T HN 0.464 nan 8.240 nan 0.000 0.508 217 W N 0.511 121.892 121.300 0.135 0.000 2.627 217 W HA 0.656 5.315 4.660 -0.000 0.000 0.339 217 W C 0.076 176.706 176.519 0.186 0.000 1.058 217 W CA -0.548 56.917 57.345 0.199 0.000 1.223 217 W CB 1.963 31.532 29.460 0.181 0.000 1.389 217 W HN 0.679 nan 8.180 nan 0.000 0.541 218 Q N 1.955 122.085 119.800 0.550 0.000 2.423 218 Q HA 0.510 4.850 4.340 -0.000 0.000 0.278 218 Q C -1.009 175.125 176.000 0.224 0.000 1.097 218 Q CA -1.349 54.635 55.803 0.301 0.000 0.809 218 Q CB 3.208 32.062 28.738 0.194 0.000 1.391 218 Q HN 0.392 nan 8.270 nan 0.000 0.428 219 R N 1.490 121.980 120.500 -0.016 0.000 2.439 219 R HA 0.202 4.542 4.340 -0.000 0.000 0.310 219 R C -1.091 175.113 176.300 -0.160 0.000 0.955 219 R CA -0.155 55.747 56.100 -0.330 0.000 0.853 219 R CB 0.693 30.630 30.300 -0.605 0.000 1.171 219 R HN 0.655 nan 8.270 nan 0.000 0.449 220 D N 3.423 123.752 120.400 -0.119 0.000 2.837 220 D HA -0.179 4.461 4.640 -0.000 0.000 0.230 220 D C 0.758 177.057 176.300 -0.002 0.000 1.152 220 D CA 1.998 55.972 54.000 -0.043 0.000 0.736 220 D CB -1.053 39.713 40.800 -0.058 0.000 1.084 220 D HN 1.071 nan 8.370 nan 0.000 0.429 221 G N -1.281 107.541 108.800 0.036 0.000 2.168 221 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.263 221 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.263 221 G C 0.094 174.991 174.900 -0.005 0.000 0.977 221 G CA 0.705 45.827 45.100 0.036 0.000 0.659 221 G HN 0.408 nan 8.290 nan 0.000 0.533 222 E N 0.649 120.845 120.200 -0.007 0.000 2.222 222 E HA 0.377 4.727 4.350 -0.000 0.000 0.272 222 E C 0.041 176.643 176.600 0.004 0.000 0.982 222 E CA -0.965 55.427 56.400 -0.012 0.000 0.842 222 E CB 0.779 30.468 29.700 -0.017 0.000 1.144 222 E HN 0.179 nan 8.360 nan 0.000 0.397 223 D N 1.488 121.889 120.400 0.001 0.000 2.752 223 D HA -0.149 4.491 4.640 -0.000 0.000 0.225 223 D C -0.006 176.323 176.300 0.049 0.000 1.104 223 D CA 0.880 54.891 54.000 0.019 0.000 0.832 223 D CB 0.478 41.283 40.800 0.009 0.000 1.161 223 D HN 0.143 nan 8.370 nan 0.000 0.505 224 Q N 1.979 121.833 119.800 0.090 0.000 2.110 224 Q HA 0.055 4.395 4.340 -0.000 0.000 0.232 224 Q C 1.276 177.343 176.000 0.111 0.000 0.810 224 Q CA 0.024 55.900 55.803 0.122 0.000 1.083 224 Q CB 0.590 29.458 28.738 0.217 0.000 1.193 224 Q HN 0.619 nan 8.270 nan 0.000 0.471 225 T N -2.040 112.560 114.554 0.077 0.000 2.821 225 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 225 T C 1.692 176.423 174.700 0.052 0.000 1.046 225 T CA 0.963 63.103 62.100 0.066 0.000 1.139 225 T CB 0.078 68.970 68.868 0.039 0.000 0.871 225 T HN 0.204 nan 8.240 nan 0.000 0.454 226 Q N 0.669 120.494 119.800 0.041 0.000 2.297 226 Q HA -0.036 4.304 4.340 -0.000 0.000 0.204 226 Q C 1.154 177.172 176.000 0.031 0.000 0.962 226 Q CA 0.938 56.759 55.803 0.029 0.000 0.879 226 Q CB 0.109 28.860 28.738 0.022 0.000 0.947 226 Q HN 0.572 nan 8.270 nan 0.000 0.462 227 D N -0.311 120.116 120.400 0.044 0.000 2.395 227 D HA 0.061 4.701 4.640 -0.000 0.000 0.213 227 D C -0.306 176.013 176.300 0.032 0.000 1.110 227 D CA 0.300 54.321 54.000 0.034 0.000 0.835 227 D CB 0.797 41.625 40.800 0.047 0.000 0.965 227 D HN -0.014 nan 8.370 nan 0.000 0.505 228 T N 0.913 115.505 114.554 0.065 0.000 2.795 228 T HA 0.186 4.536 4.350 -0.000 0.000 0.282 228 T C -0.051 174.697 174.700 0.081 0.000 0.980 228 T CA -0.498 61.661 62.100 0.100 0.000 1.012 228 T CB 2.459 71.441 68.868 0.191 0.000 0.936 228 T HN -0.056 nan 8.240 nan 0.000 0.457 229 E N 2.902 123.161 120.200 0.098 0.000 2.167 229 E HA 0.428 4.778 4.350 -0.000 0.000 0.284 229 E C -1.280 175.353 176.600 0.055 0.000 1.016 229 E CA -0.709 55.743 56.400 0.088 0.000 0.817 229 E CB 0.556 30.350 29.700 0.156 0.000 1.080 229 E HN 0.308 nan 8.360 nan 0.000 0.397 230 L N 6.529 127.697 121.223 -0.092 0.000 2.372 230 L HA 0.335 4.674 4.340 -0.000 0.000 0.274 230 L C -0.982 175.666 176.870 -0.370 0.000 0.988 230 L CA -0.846 53.882 54.840 -0.185 0.000 0.833 230 L CB 1.552 43.569 42.059 -0.070 0.000 1.236 230 L HN 0.398 nan 8.230 nan 0.000 0.410 231 V N 1.473 120.981 119.914 -0.677 0.000 2.904 231 V HA 0.519 4.639 4.120 -0.000 0.000 0.305 231 V C 0.346 176.234 176.094 -0.343 0.000 1.067 231 V CA -0.816 61.106 62.300 -0.629 0.000 1.044 231 V CB 1.276 32.516 31.823 -0.971 0.000 1.050 231 V HN 0.921 nan 8.190 nan 0.000 0.475 232 E N 1.461 121.525 120.200 -0.227 0.000 2.414 232 E HA 0.086 4.436 4.350 -0.000 0.000 0.263 232 E C -0.076 176.476 176.600 -0.080 0.000 1.000 232 E CA -0.244 56.081 56.400 -0.126 0.000 0.914 232 E CB 0.533 30.179 29.700 -0.090 0.000 0.948 232 E HN 0.885 nan 8.360 nan 0.000 0.444 233 T N 5.252 119.795 114.554 -0.018 0.000 2.934 233 T HA 0.047 4.397 4.350 -0.000 0.000 0.306 233 T C 0.069 174.834 174.700 0.108 0.000 1.042 233 T CA 0.266 62.417 62.100 0.085 0.000 1.145 233 T CB 0.126 69.053 68.868 0.097 0.000 0.982 233 T HN 0.462 nan 8.240 nan 0.000 0.544 234 R N 3.348 123.957 120.500 0.181 0.000 2.686 234 R HA 0.523 4.862 4.340 -0.000 0.000 0.283 234 R C -3.322 173.109 176.300 0.217 0.000 0.978 234 R CA -2.412 53.789 56.100 0.169 0.000 0.897 234 R CB 1.650 32.011 30.300 0.101 0.000 1.192 234 R HN 0.280 nan 8.270 nan 0.000 0.457 235 P HA 0.093 nan 4.420 nan 0.000 0.276 235 P C 0.103 177.318 177.300 -0.141 0.000 1.235 235 P CA -0.121 62.900 63.100 -0.132 0.000 0.772 235 P CB 1.675 33.334 31.700 -0.069 0.000 0.871 236 A N 3.388 126.056 122.820 -0.254 0.000 2.066 236 A HA 0.226 4.546 4.320 -0.000 0.000 0.218 236 A C 1.723 179.233 177.584 -0.123 0.000 1.157 236 A CA 1.492 53.442 52.037 -0.145 0.000 0.670 236 A CB -1.258 17.650 19.000 -0.154 0.000 0.804 236 A HN 0.701 nan 8.150 nan 0.000 0.453 237 G N -0.137 108.563 108.800 -0.167 0.000 2.213 237 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.226 237 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.226 237 G C 0.322 175.152 174.900 -0.117 0.000 0.992 237 G CA 0.756 45.786 45.100 -0.117 0.000 0.632 237 G HN 0.847 nan 8.290 nan 0.000 0.511 238 D N -0.125 120.192 120.400 -0.139 0.000 2.424 238 D HA 0.455 5.095 4.640 -0.000 0.000 0.220 238 D C 1.634 177.853 176.300 -0.136 0.000 1.150 238 D CA 0.435 54.368 54.000 -0.112 0.000 0.831 238 D CB -0.247 40.500 40.800 -0.087 0.000 0.981 238 D HN 1.571 nan 8.370 nan 0.000 0.500 239 G N 0.066 108.746 108.800 -0.200 0.000 2.213 239 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.226 239 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.226 239 G C 0.531 175.280 174.900 -0.251 0.000 0.992 239 G CA 0.335 45.326 45.100 -0.182 0.000 0.632 239 G HN 0.804 nan 8.290 nan 0.000 0.511 240 T N -1.407 112.955 114.554 -0.320 0.000 2.923 240 T HA 0.806 5.156 4.350 -0.000 0.000 0.281 240 T C -0.181 174.041 174.700 -0.797 0.000 0.995 240 T CA -0.687 61.223 62.100 -0.316 0.000 0.985 240 T CB 2.051 70.845 68.868 -0.124 0.000 1.114 240 T HN 0.438 nan 8.240 nan 0.000 0.548 241 F N -0.365 119.356 119.950 -0.382 0.000 2.611 241 F HA 0.610 5.136 4.527 -0.001 0.000 0.324 241 F C 0.335 175.552 175.800 -0.972 0.000 1.061 241 F CA -0.944 56.681 58.000 -0.624 0.000 0.954 241 F CB 2.452 41.074 39.000 -0.630 0.000 1.301 241 F HN 0.579 nan 8.300 nan 0.000 0.482 242 Q N 1.164 120.824 119.800 -0.233 0.000 2.423 242 Q HA 0.639 4.979 4.340 -0.000 0.000 0.278 242 Q C -1.440 174.799 176.000 0.399 0.000 1.097 242 Q CA -1.292 54.611 55.803 0.166 0.000 0.809 242 Q CB 3.840 32.729 28.738 0.252 0.000 1.391 242 Q HN 0.537 nan 8.270 nan 0.000 0.428 243 K N 1.429 122.142 120.400 0.522 0.000 2.568 243 K HA 0.499 4.819 4.320 -0.000 0.000 0.273 243 K C -1.938 174.776 176.600 0.191 0.000 0.951 243 K CA -0.610 55.834 56.287 0.262 0.000 0.854 243 K CB 1.949 34.601 32.500 0.253 0.000 1.424 243 K HN 0.730 nan 8.250 nan 0.000 0.427 244 W N 0.834 122.048 121.300 -0.143 0.000 3.029 244 W HA 0.830 5.489 4.660 -0.001 0.000 0.339 244 W C -1.870 174.523 176.519 -0.210 0.000 1.198 244 W CA -1.111 56.007 57.345 -0.379 0.000 1.148 244 W CB 1.284 30.105 29.460 -1.065 0.000 1.451 244 W HN 0.671 nan 8.180 nan 0.000 0.564 245 A N 1.193 124.210 122.820 0.327 0.000 2.422 245 A HA 0.886 5.205 4.320 -0.000 0.000 0.302 245 A C -1.395 176.602 177.584 0.688 0.000 1.041 245 A CA -0.513 51.767 52.037 0.404 0.000 0.708 245 A CB 1.380 20.516 19.000 0.227 0.000 1.257 245 A HN 1.313 nan 8.150 nan 0.000 0.414 246 A N 0.994 124.139 122.820 0.541 0.000 2.454 246 A HA 0.877 5.197 4.320 -0.000 0.000 0.302 246 A C -0.494 176.994 177.584 -0.159 0.000 1.079 246 A CA -0.200 51.943 52.037 0.176 0.000 0.731 246 A CB 1.487 20.506 19.000 0.033 0.000 1.299 246 A HN 2.185 nan 8.150 nan 0.000 0.413 247 V N -1.005 118.561 119.914 -0.579 0.000 2.962 247 V HA 0.815 4.935 4.120 -0.000 0.000 0.313 247 V C -0.575 175.188 176.094 -0.551 0.000 1.099 247 V CA -0.890 61.064 62.300 -0.577 0.000 0.971 247 V CB 1.408 32.711 31.823 -0.865 0.000 1.028 247 V HN 0.701 nan 8.190 nan 0.000 0.430 248 V N 3.066 122.745 119.914 -0.391 0.000 2.383 248 V HA 0.506 4.625 4.120 -0.000 0.000 0.275 248 V C 0.004 175.869 176.094 -0.383 0.000 1.036 248 V CA -0.350 61.736 62.300 -0.356 0.000 0.889 248 V CB 1.264 32.953 31.823 -0.223 0.000 0.985 248 V HN 0.728 nan 8.190 nan 0.000 0.459 249 V N 8.087 127.729 119.914 -0.454 0.000 2.459 249 V HA 0.442 4.562 4.120 -0.000 0.000 0.295 249 V C -2.256 173.727 176.094 -0.184 0.000 1.029 249 V CA -1.943 60.096 62.300 -0.435 0.000 0.874 249 V CB 2.197 33.632 31.823 -0.647 0.000 0.985 249 V HN 0.731 nan 8.190 nan 0.000 0.438 250 P HA 0.213 nan 4.420 nan 0.000 0.277 250 P C -0.219 177.099 177.300 0.029 0.000 1.240 250 P CA -0.351 62.757 63.100 0.013 0.000 0.798 250 P CB 0.466 32.206 31.700 0.067 0.000 0.979 251 S N 1.463 117.188 115.700 0.042 0.000 3.074 251 S HA 0.194 4.664 4.470 -0.000 0.000 0.359 251 S C 1.530 176.169 174.600 0.064 0.000 1.207 251 S CA 1.538 59.771 58.200 0.054 0.000 1.061 251 S CB -1.525 61.717 63.200 0.069 0.000 0.769 251 S HN 0.926 nan 8.310 nan 0.000 0.512 252 G N 3.570 112.413 108.800 0.071 0.000 2.143 252 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.249 252 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.249 252 G C 0.325 175.284 174.900 0.098 0.000 0.981 252 G CA 0.387 45.534 45.100 0.078 0.000 0.665 252 G HN 0.709 nan 8.290 nan 0.000 0.528 253 Q N -0.834 119.038 119.800 0.120 0.000 2.219 253 Q HA 0.271 4.611 4.340 -0.000 0.000 0.209 253 Q C 1.768 177.931 176.000 0.271 0.000 0.854 253 Q CA 0.218 56.128 55.803 0.179 0.000 0.960 253 Q CB 0.308 29.173 28.738 0.212 0.000 1.116 253 Q HN 0.559 nan 8.270 nan 0.000 0.500 254 E N 1.772 122.097 120.200 0.209 0.000 2.130 254 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 254 E C 1.986 178.792 176.600 0.343 0.000 0.998 254 E CA 1.521 58.066 56.400 0.242 0.000 0.806 254 E CB 0.015 29.837 29.700 0.203 0.000 0.738 254 E HN 0.347 nan 8.360 nan 0.000 0.459 255 Q N 0.804 120.765 119.800 0.268 0.000 2.437 255 Q HA -0.135 4.205 4.340 -0.000 0.000 0.210 255 Q C 1.287 177.402 176.000 0.193 0.000 0.972 255 Q CA 1.168 57.105 55.803 0.224 0.000 0.903 255 Q CB -0.097 28.733 28.738 0.154 0.000 0.967 255 Q HN 0.311 nan 8.270 nan 0.000 0.486 256 R N -0.729 119.881 120.500 0.183 0.000 2.276 256 R HA 0.139 4.479 4.340 -0.000 0.000 0.196 256 R C -0.067 176.224 176.300 -0.015 0.000 0.961 256 R CA 0.127 56.242 56.100 0.025 0.000 1.024 256 R CB 0.136 30.359 30.300 -0.127 0.000 0.940 256 R HN 0.165 nan 8.270 nan 0.000 0.480 257 Y N 1.104 121.511 120.300 0.178 0.000 2.320 257 Y HA 0.196 4.746 4.550 -0.001 0.000 0.334 257 Y C 0.614 176.762 175.900 0.413 0.000 1.055 257 Y CA -0.573 57.696 58.100 0.281 0.000 1.143 257 Y CB 1.601 40.160 38.460 0.165 0.000 1.193 257 Y HN -0.097 nan 8.280 nan 0.000 0.477 258 T N -0.505 114.396 114.554 0.579 0.000 2.863 258 T HA 0.434 4.784 4.350 -0.000 0.000 0.285 258 T C -0.849 173.936 174.700 0.142 0.000 1.009 258 T CA -0.874 61.419 62.100 0.321 0.000 0.989 258 T CB 1.163 70.109 68.868 0.131 0.000 1.004 258 T HN 0.749 nan 8.240 nan 0.000 0.455 259 c N 4.607 122.968 118.600 -0.400 0.000 2.295 259 c HA 0.539 5.109 4.570 -0.000 0.000 0.331 259 c C -0.199 173.537 174.090 -0.589 0.000 1.280 259 c CA -0.398 55.425 56.329 -0.843 0.000 1.746 259 c CB -1.066 40.795 42.510 -1.081 0.000 2.328 259 c HN 0.979 nan 8.230 nan 0.000 0.521 260 H N 4.216 123.115 119.070 -0.285 0.000 2.469 260 H HA 0.602 5.158 4.556 -0.000 0.000 0.342 260 H C -0.789 174.444 175.328 -0.158 0.000 1.115 260 H CA -0.434 55.518 56.048 -0.159 0.000 1.204 260 H CB 1.840 31.548 29.762 -0.090 0.000 1.492 260 H HN 0.508 nan 8.280 nan 0.000 0.499 261 V N 3.231 123.123 119.914 -0.035 0.000 2.577 261 V HA 0.244 4.364 4.120 -0.000 0.000 0.303 261 V C -0.344 175.734 176.094 -0.028 0.000 1.042 261 V CA -0.825 61.438 62.300 -0.063 0.000 0.872 261 V CB 2.163 33.930 31.823 -0.094 0.000 0.998 261 V HN 0.733 nan 8.190 nan 0.000 0.423 262 Q N 3.427 123.206 119.800 -0.034 0.000 2.337 262 Q HA 0.605 4.945 4.340 -0.000 0.000 0.270 262 Q C -1.362 174.639 176.000 0.002 0.000 1.043 262 Q CA -0.610 55.184 55.803 -0.015 0.000 0.794 262 Q CB 2.611 31.331 28.738 -0.029 0.000 1.281 262 Q HN 0.865 nan 8.270 nan 0.000 0.446 263 H N 1.227 120.242 119.070 -0.092 0.000 3.112 263 H HA 0.059 4.614 4.556 -0.001 0.000 0.347 263 H C -0.247 175.053 175.328 -0.046 0.000 1.188 263 H CA -0.162 55.827 56.048 -0.099 0.000 1.240 263 H CB 1.671 31.354 29.762 -0.133 0.000 1.920 263 H HN 0.684 nan 8.280 nan 0.000 0.535 264 E N 2.290 122.223 120.200 -0.445 0.000 2.147 264 E HA -0.154 4.196 4.350 -0.000 0.000 0.199 264 E C 1.894 178.509 176.600 0.025 0.000 1.005 264 E CA 1.869 58.139 56.400 -0.216 0.000 0.810 264 E CB -0.133 29.386 29.700 -0.303 0.000 0.736 264 E HN 0.712 nan 8.360 nan 0.000 0.460 265 G N -0.083 108.890 108.800 0.288 0.000 2.679 265 G HA2 0.006 3.966 3.960 -0.000 0.000 0.212 265 G HA3 0.006 3.966 3.960 -0.000 0.000 0.212 265 G C 0.151 175.156 174.900 0.174 0.000 1.137 265 G CA -0.025 45.245 45.100 0.284 0.000 0.787 265 G HN 0.049 nan 8.290 nan 0.000 0.534 266 L N 0.696 122.005 121.223 0.143 0.000 2.272 266 L HA 0.313 4.653 4.340 -0.000 0.000 0.289 266 L C -1.342 175.558 176.870 0.050 0.000 1.032 266 L CA -1.939 52.949 54.840 0.079 0.000 0.810 266 L CB 2.165 44.261 42.059 0.063 0.000 1.205 266 L HN -0.126 nan 8.230 nan 0.000 0.422 267 P HA -0.113 nan 4.420 nan 0.000 0.218 267 P C -0.416 176.896 177.300 0.020 0.000 1.149 267 P CA 1.181 64.298 63.100 0.028 0.000 0.817 267 P CB 0.073 31.789 31.700 0.026 0.000 0.785 268 K N -1.377 119.036 120.400 0.021 0.000 2.469 268 K HA 0.457 4.777 4.320 -0.000 0.000 0.254 268 K C -3.132 173.478 176.600 0.018 0.000 0.939 268 K CA -2.492 53.804 56.287 0.016 0.000 0.812 268 K CB 1.241 33.749 32.500 0.015 0.000 1.301 268 K HN -0.279 nan 8.250 nan 0.000 0.433 269 P HA -0.019 nan 4.420 nan 0.000 0.263 269 P C -0.467 176.840 177.300 0.013 0.000 1.175 269 P CA 0.113 63.226 63.100 0.022 0.000 0.761 269 P CB 0.422 32.146 31.700 0.039 0.000 0.794 270 L N 2.556 123.774 121.223 -0.008 0.000 2.357 270 L HA 0.419 4.758 4.340 -0.000 0.000 0.273 270 L C 0.710 177.517 176.870 -0.106 0.000 1.080 270 L CA -0.041 54.773 54.840 -0.043 0.000 0.803 270 L CB 1.093 43.122 42.059 -0.049 0.000 1.174 270 L HN 0.312 nan 8.230 nan 0.000 0.443 271 T N 3.899 118.363 114.554 -0.149 0.000 2.890 271 T HA 0.554 4.903 4.350 -0.000 0.000 0.295 271 T C -0.468 174.105 174.700 -0.212 0.000 0.993 271 T CA -0.449 61.459 62.100 -0.319 0.000 0.979 271 T CB 0.900 69.627 68.868 -0.235 0.000 0.967 271 T HN 0.250 nan 8.240 nan 0.000 0.441 272 L N 2.760 123.841 121.223 -0.237 0.000 2.334 272 L HA 0.754 5.094 4.340 -0.000 0.000 0.273 272 L C 0.188 177.045 176.870 -0.022 0.000 1.013 272 L CA -1.105 53.674 54.840 -0.102 0.000 0.816 272 L CB 1.829 43.843 42.059 -0.075 0.000 1.278 272 L HN 0.355 nan 8.230 nan 0.000 0.431 273 R N 1.744 122.289 120.500 0.074 0.000 2.538 273 R HA 0.205 4.545 4.340 -0.000 0.000 0.292 273 R C -1.383 175.054 176.300 0.228 0.000 1.008 273 R CA -0.619 55.592 56.100 0.186 0.000 0.896 273 R CB 1.793 32.166 30.300 0.121 0.000 1.187 273 R HN 0.727 nan 8.270 nan 0.000 0.440 274 W N 6.897 128.309 121.300 0.187 0.000 2.565 274 W HA 0.067 4.727 4.660 0.001 0.000 0.325 274 W C -0.833 175.738 176.519 0.086 0.000 1.408 274 W CA 0.773 58.202 57.345 0.140 0.000 1.350 274 W CB 0.340 29.899 29.460 0.166 0.000 1.426 274 W HN 0.787 nan 8.180 nan 0.000 0.538 275 E N 0.000 120.010 120.200 -0.317 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 275 E CA 0.000 56.300 56.400 -0.166 0.000 0.976 275 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440