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 1qvo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DQETRNVKAQ SQTDRVDLGT LRGYYNQSED GSHTIQIMYG DATA SEQUENCE cDVGPDGRFL RGYRQDAYDG KDYIALNEDL RSWTAADMAA QITKRKWEAA DATA SEQUENCE HAAEQQRAYL EGRcVEWLRR YLENGKETLQ RTDPPKTHMT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH 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 3.989 3.960 0.048 0.000 0.244 1 G C 0.000 174.746 174.900 -0.256 0.000 0.946 1 G CA 0.000 45.016 45.100 -0.140 0.000 0.502 2 S N -0.089 115.441 115.700 -0.283 0.000 2.617 2 S HA 0.714 5.212 4.470 0.048 0.000 0.269 2 S C -0.558 173.735 174.600 -0.511 0.000 1.292 2 S CA -0.418 57.630 58.200 -0.253 0.000 1.010 2 S CB 0.647 63.765 63.200 -0.136 0.000 0.944 2 S HN 0.527 nan 8.310 nan 0.000 0.536 3 H N -0.076 118.996 119.070 0.003 0.000 2.946 3 H HA 0.648 5.232 4.556 0.047 0.000 0.365 3 H C -0.663 174.684 175.328 0.032 0.000 1.197 3 H CA -0.644 55.417 56.048 0.022 0.000 1.131 3 H CB 1.937 31.715 29.762 0.025 0.000 1.849 3 H HN 0.711 nan 8.280 nan 0.000 0.555 4 S N 0.758 116.574 115.700 0.193 0.000 2.556 4 S HA 0.588 5.087 4.470 0.048 0.000 0.271 4 S C -0.822 173.884 174.600 0.178 0.000 1.135 4 S CA -0.965 57.321 58.200 0.143 0.000 0.858 4 S CB 2.704 65.948 63.200 0.072 0.000 1.114 4 S HN 0.608 nan 8.310 nan 0.000 0.468 5 M N 1.916 121.627 119.600 0.186 0.000 2.393 5 M HA 0.696 5.205 4.480 0.048 0.000 0.316 5 M C -1.142 175.242 176.300 0.141 0.000 1.087 5 M CA -0.353 55.086 55.300 0.232 0.000 0.937 5 M CB 1.794 34.598 32.600 0.340 0.000 1.668 5 M HN 0.926 nan 8.290 nan 0.000 0.438 6 R N 2.717 123.247 120.500 0.049 0.000 2.584 6 R HA 0.520 4.889 4.340 0.048 0.000 0.276 6 R C -2.261 173.779 176.300 -0.433 0.000 1.046 6 R CA -0.469 55.500 56.100 -0.219 0.000 0.906 6 R CB 1.971 32.106 30.300 -0.276 0.000 1.215 6 R HN 0.747 nan 8.270 nan 0.000 0.449 7 Y N 2.346 122.181 120.300 -0.774 0.000 2.468 7 Y HA 0.550 5.126 4.550 0.043 0.000 0.342 7 Y C -0.719 174.571 175.900 -1.018 0.000 1.021 7 Y CA -0.505 57.155 58.100 -0.733 0.000 1.079 7 Y CB 1.668 39.554 38.460 -0.956 0.000 1.226 7 Y HN 0.376 nan 8.280 nan 0.000 0.460 8 F N 1.948 121.803 119.950 -0.157 0.000 2.539 8 F HA 0.488 5.032 4.527 0.028 0.000 0.318 8 F C -1.162 174.645 175.800 0.013 0.000 1.135 8 F CA -1.376 56.562 58.000 -0.103 0.000 0.915 8 F CB 1.130 40.127 39.000 -0.005 0.000 1.176 8 F HN 0.328 nan 8.300 nan 0.000 0.440 9 Y N 0.966 121.430 120.300 0.273 0.000 2.393 9 Y HA 0.645 5.220 4.550 0.043 0.000 0.341 9 Y C -0.019 175.958 175.900 0.128 0.000 0.988 9 Y CA -1.055 57.133 58.100 0.147 0.000 1.078 9 Y CB 2.560 41.214 38.460 0.324 0.000 1.203 9 Y HN 0.414 nan 8.280 nan 0.000 0.453 10 T N 2.120 116.762 114.554 0.147 0.000 2.881 10 T HA 0.332 4.710 4.350 0.048 0.000 0.291 10 T C -0.738 174.044 174.700 0.137 0.000 0.990 10 T CA -0.814 61.370 62.100 0.139 0.000 0.976 10 T CB 1.270 70.185 68.868 0.079 0.000 0.970 10 T HN 0.453 nan 8.240 nan 0.000 0.438 11 S N 2.341 118.172 115.700 0.219 0.000 2.596 11 S HA 0.587 5.085 4.470 0.048 0.000 0.318 11 S C -0.374 174.321 174.600 0.159 0.000 1.097 11 S CA -0.639 57.710 58.200 0.247 0.000 1.080 11 S CB 1.022 64.400 63.200 0.297 0.000 0.991 11 S HN 0.519 nan 8.310 nan 0.000 0.471 12 V N 3.922 123.912 119.914 0.125 0.000 2.378 12 V HA 0.459 4.607 4.120 0.048 0.000 0.288 12 V C 0.387 176.529 176.094 0.081 0.000 1.016 12 V CA -0.834 61.514 62.300 0.080 0.000 0.840 12 V CB 1.536 33.385 31.823 0.044 0.000 0.994 12 V HN 0.937 nan 8.190 nan 0.000 0.431 13 S N 5.215 120.965 115.700 0.085 0.000 2.592 13 S HA 0.632 5.130 4.470 0.048 0.000 0.271 13 S C 0.084 174.715 174.600 0.052 0.000 1.326 13 S CA -0.755 57.494 58.200 0.082 0.000 1.024 13 S CB 0.753 64.023 63.200 0.117 0.000 0.921 13 S HN 0.907 nan 8.310 nan 0.000 0.527 14 R N -0.352 120.176 120.500 0.046 0.000 2.837 14 R HA 0.356 4.725 4.340 0.048 0.000 0.245 14 R C -3.437 172.881 176.300 0.030 0.000 1.712 14 R CA -1.564 54.553 56.100 0.029 0.000 1.539 14 R CB -0.210 30.103 30.300 0.022 0.000 1.490 14 R HN 0.342 nan 8.270 nan 0.000 0.667 15 P HA -0.057 nan 4.420 nan 0.000 0.263 15 P C 1.063 178.376 177.300 0.023 0.000 1.175 15 P CA 2.174 65.294 63.100 0.034 0.000 0.761 15 P CB 0.818 32.544 31.700 0.043 0.000 0.794 16 G N 3.497 112.309 108.800 0.019 0.000 2.550 16 G HA2 -0.363 3.626 3.960 0.048 0.000 0.233 16 G HA3 -0.363 3.626 3.960 0.048 0.000 0.233 16 G C 0.835 175.742 174.900 0.012 0.000 1.170 16 G CA -0.023 45.086 45.100 0.014 0.000 0.693 16 G HN 0.568 nan 8.290 nan 0.000 0.512 17 R N 1.633 122.141 120.500 0.013 0.000 2.788 17 R HA 0.473 4.842 4.340 0.048 0.000 0.264 17 R C 1.283 177.592 176.300 0.015 0.000 1.267 17 R CA 0.658 56.765 56.100 0.012 0.000 1.213 17 R CB -0.322 29.983 30.300 0.010 0.000 1.256 17 R HN 1.549 nan 8.270 nan 0.000 0.556 18 G N 1.049 109.859 108.800 0.016 0.000 2.660 18 G HA2 -0.241 3.748 3.960 0.048 0.000 0.247 18 G HA3 -0.241 3.748 3.960 0.048 0.000 0.247 18 G C -0.846 174.069 174.900 0.025 0.000 1.328 18 G CA -0.899 44.212 45.100 0.018 0.000 0.884 18 G HN 0.233 nan 8.290 nan 0.000 0.531 19 E N 1.688 121.905 120.200 0.027 0.000 2.408 19 E HA 0.472 4.851 4.350 0.048 0.000 0.259 19 E C -1.400 175.231 176.600 0.050 0.000 1.110 19 E CA -0.862 55.559 56.400 0.034 0.000 0.929 19 E CB 0.374 30.092 29.700 0.031 0.000 0.971 19 E HN 0.450 nan 8.360 nan 0.000 0.438 20 P HA 0.006 nan 4.420 nan 0.000 0.269 20 P C -0.698 176.674 177.300 0.119 0.000 1.209 20 P CA 0.068 63.219 63.100 0.086 0.000 0.776 20 P CB 0.510 32.267 31.700 0.094 0.000 0.876 21 R N 2.720 123.290 120.500 0.117 0.000 2.340 21 R HA 0.340 4.709 4.340 0.048 0.000 0.300 21 R C -1.030 175.399 176.300 0.216 0.000 1.069 21 R CA -0.398 55.783 56.100 0.135 0.000 0.984 21 R CB -0.039 30.305 30.300 0.075 0.000 1.003 21 R HN 0.405 nan 8.270 nan 0.000 0.459 22 F N 6.357 126.368 119.950 0.103 0.000 2.467 22 F HA 0.542 5.097 4.527 0.047 0.000 0.336 22 F C -1.206 174.712 175.800 0.197 0.000 1.123 22 F CA -0.874 57.213 58.000 0.145 0.000 0.964 22 F CB 0.990 40.079 39.000 0.148 0.000 1.136 22 F HN 0.356 nan 8.300 nan 0.000 0.447 23 I N 5.515 125.747 120.570 -0.563 0.000 2.533 23 I HA 0.700 4.898 4.170 0.048 0.000 0.290 23 I C -0.930 174.929 176.117 -0.430 0.000 1.056 23 I CA -0.923 60.162 61.300 -0.358 0.000 1.057 23 I CB 1.961 39.889 38.000 -0.120 0.000 1.240 23 I HN 0.763 nan 8.210 nan 0.000 0.423 24 A N 5.714 128.447 122.820 -0.145 0.000 2.386 24 A HA 0.928 5.277 4.320 0.048 0.000 0.311 24 A C -0.952 176.763 177.584 0.219 0.000 1.068 24 A CA -0.622 51.523 52.037 0.181 0.000 0.743 24 A CB 1.986 21.232 19.000 0.411 0.000 1.258 24 A HN 0.676 nan 8.150 nan 0.000 0.429 25 V N -0.643 119.431 119.914 0.267 0.000 2.888 25 V HA 0.967 5.116 4.120 0.048 0.000 0.309 25 V C -0.028 176.136 176.094 0.118 0.000 1.114 25 V CA 0.008 62.393 62.300 0.142 0.000 0.940 25 V CB 1.417 33.335 31.823 0.158 0.000 1.021 25 V HN 1.586 nan 8.190 nan 0.000 0.426 26 G N 2.375 110.982 108.800 -0.320 0.000 2.420 26 G HA2 0.748 4.736 3.960 0.048 0.000 0.331 26 G HA3 0.748 4.736 3.960 0.048 0.000 0.331 26 G C -1.943 172.680 174.900 -0.463 0.000 1.168 26 G CA -0.707 43.902 45.100 -0.817 0.000 0.936 26 G HN 0.738 nan 8.290 nan 0.000 0.479 27 Y N -0.353 119.961 120.300 0.024 0.000 2.553 27 Y HA 0.558 5.140 4.550 0.053 0.000 0.347 27 Y C -0.328 175.825 175.900 0.422 0.000 1.019 27 Y CA -0.863 57.459 58.100 0.369 0.000 1.032 27 Y CB 2.915 41.546 38.460 0.286 0.000 1.284 27 Y HN 0.382 nan 8.280 nan 0.000 0.466 28 V N 3.699 123.922 119.914 0.515 0.000 2.409 28 V HA 0.325 4.473 4.120 0.048 0.000 0.290 28 V C -0.468 175.837 176.094 0.351 0.000 1.017 28 V CA -0.785 61.693 62.300 0.296 0.000 0.841 28 V CB 0.829 32.709 31.823 0.094 0.000 1.003 28 V HN 0.986 nan 8.190 nan 0.000 0.426 29 D N 3.367 123.944 120.400 0.295 0.000 3.845 29 D HA -0.221 4.448 4.640 0.048 0.000 0.144 29 D C 0.429 176.905 176.300 0.293 0.000 0.889 29 D CA 1.641 55.793 54.000 0.253 0.000 1.096 29 D CB -0.306 40.678 40.800 0.306 0.000 0.515 29 D HN 0.655 nan 8.370 nan 0.000 0.525 30 D N 0.685 121.282 120.400 0.328 0.000 2.427 30 D HA 0.192 4.861 4.640 0.048 0.000 0.224 30 D C -0.388 176.339 176.300 0.712 0.000 1.157 30 D CA 0.439 54.690 54.000 0.418 0.000 0.828 30 D CB 0.240 41.142 40.800 0.169 0.000 0.974 30 D HN 0.050 nan 8.370 nan 0.000 0.498 31 T N 0.797 115.747 114.554 0.660 0.000 2.833 31 T HA 0.185 4.563 4.350 0.048 0.000 0.297 31 T C -0.033 174.876 174.700 0.348 0.000 1.015 31 T CA -0.597 61.810 62.100 0.512 0.000 0.963 31 T CB 2.375 71.530 68.868 0.479 0.000 0.955 31 T HN -0.018 nan 8.240 nan 0.000 0.449 32 Q N 2.454 122.233 119.800 -0.035 0.000 2.373 32 Q HA 0.301 4.670 4.340 0.048 0.000 0.255 32 Q C -0.163 175.786 176.000 -0.086 0.000 0.980 32 Q CA -0.010 55.493 55.803 -0.501 0.000 0.882 32 Q CB 0.338 28.623 28.738 -0.754 0.000 1.249 32 Q HN 0.796 nan 8.270 nan 0.000 0.438 33 F N 1.727 121.472 119.950 -0.342 0.000 2.876 33 F HA 0.326 4.882 4.527 0.049 0.000 0.344 33 F C -0.598 175.055 175.800 -0.246 0.000 1.029 33 F CA -0.231 57.521 58.000 -0.413 0.000 1.154 33 F CB 0.184 38.794 39.000 -0.649 0.000 1.040 33 F HN 0.246 nan 8.300 nan 0.000 0.576 34 V N -0.419 119.107 119.914 -0.647 0.000 3.206 34 V HA 0.883 5.032 4.120 0.048 0.000 0.305 34 V C -1.147 174.835 176.094 -0.186 0.000 1.257 34 V CA -0.941 61.183 62.300 -0.294 0.000 1.057 34 V CB 2.069 33.753 31.823 -0.232 0.000 1.075 34 V HN 0.654 nan 8.190 nan 0.000 0.443 35 R N 1.611 122.116 120.500 0.007 0.000 2.644 35 R HA 0.520 4.889 4.340 0.048 0.000 0.257 35 R C -2.933 173.467 176.300 0.166 0.000 1.082 35 R CA -0.424 55.711 56.100 0.057 0.000 0.927 35 R CB 1.484 31.767 30.300 -0.029 0.000 1.258 35 R HN 1.094 nan 8.270 nan 0.000 0.459 36 F N 2.697 122.674 119.950 0.045 0.000 2.547 36 F HA 0.514 5.067 4.527 0.044 0.000 0.316 36 F C -1.366 174.447 175.800 0.021 0.000 1.121 36 F CA -0.573 57.468 58.000 0.069 0.000 0.911 36 F CB 1.840 40.934 39.000 0.156 0.000 1.179 36 F HN 0.601 nan 8.300 nan 0.000 0.443 37 D N 3.331 123.366 120.400 -0.608 0.000 2.686 37 D HA 0.245 4.914 4.640 0.048 0.000 0.249 37 D C 0.033 176.035 176.300 -0.497 0.000 1.260 37 D CA -0.246 53.537 54.000 -0.361 0.000 0.910 37 D CB 2.307 42.980 40.800 -0.211 0.000 1.323 37 D HN 0.491 nan 8.370 nan 0.000 0.561 38 S N 2.027 117.625 115.700 -0.170 0.000 2.419 38 S HA -0.120 4.378 4.470 0.048 0.000 0.233 38 S C 0.719 175.280 174.600 -0.066 0.000 1.016 38 S CA 0.782 58.962 58.200 -0.033 0.000 0.974 38 S CB 0.064 63.388 63.200 0.205 0.000 0.786 38 S HN 0.515 nan 8.310 nan 0.000 0.492 39 D N 1.285 121.644 120.400 -0.068 0.000 2.325 39 D HA 0.372 5.041 4.640 0.048 0.000 0.234 39 D C 0.172 176.422 176.300 -0.084 0.000 1.122 39 D CA 0.062 54.029 54.000 -0.054 0.000 0.850 39 D CB 0.064 40.844 40.800 -0.032 0.000 0.921 39 D HN 0.320 nan 8.370 nan 0.000 0.513 40 A N -0.074 122.664 122.820 -0.136 0.000 2.320 40 A HA 0.693 5.042 4.320 0.048 0.000 0.334 40 A C 1.320 178.834 177.584 -0.117 0.000 1.147 40 A CA -0.182 51.774 52.037 -0.135 0.000 0.820 40 A CB 1.379 20.267 19.000 -0.186 0.000 1.218 40 A HN 0.080 nan 8.150 nan 0.000 0.482 41 A N 0.821 123.589 122.820 -0.088 0.000 1.930 41 A HA -0.032 4.317 4.320 0.048 0.000 0.217 41 A C 2.432 179.978 177.584 -0.064 0.000 1.175 41 A CA 2.372 54.370 52.037 -0.064 0.000 0.627 41 A CB -1.127 17.842 19.000 -0.051 0.000 0.815 41 A HN 1.754 nan 8.150 nan 0.000 0.443 42 S N -1.372 114.280 115.700 -0.081 0.000 2.359 42 S HA -0.270 4.229 4.470 0.048 0.000 0.224 42 S C 1.190 175.767 174.600 -0.038 0.000 1.035 42 S CA 1.894 60.056 58.200 -0.064 0.000 1.018 42 S CB -0.375 62.777 63.200 -0.081 0.000 0.876 42 S HN 0.840 nan 8.310 nan 0.000 0.448 43 Q N 0.104 119.848 119.800 -0.094 0.000 2.503 43 Q HA -0.134 4.235 4.340 0.048 0.000 0.267 43 Q C -0.711 175.411 176.000 0.203 0.000 1.030 43 Q CA 0.806 56.600 55.803 -0.015 0.000 1.041 43 Q CB -1.291 27.485 28.738 0.064 0.000 1.406 43 Q HN 0.713 nan 8.270 nan 0.000 0.524 44 R N -0.335 120.241 120.500 0.127 0.000 2.854 44 R HA 0.548 4.917 4.340 0.048 0.000 0.271 44 R C -0.304 176.215 176.300 0.365 0.000 0.994 44 R CA -1.206 55.055 56.100 0.268 0.000 0.945 44 R CB 0.839 31.209 30.300 0.117 0.000 1.194 44 R HN 0.297 nan 8.270 nan 0.000 0.476 45 M N 1.935 121.808 119.600 0.455 0.000 2.217 45 M HA 0.122 4.631 4.480 0.048 0.000 0.352 45 M C -0.536 175.966 176.300 0.336 0.000 1.376 45 M CA 0.901 56.483 55.300 0.471 0.000 1.107 45 M CB 0.282 33.133 32.600 0.419 0.000 1.723 45 M HN 0.379 nan 8.290 nan 0.000 0.461 46 E N 6.598 126.904 120.200 0.175 0.000 2.235 46 E HA 0.559 4.937 4.350 0.048 0.000 0.265 46 E C -2.550 174.029 176.600 -0.035 0.000 0.940 46 E CA -2.161 54.190 56.400 -0.082 0.000 0.819 46 E CB 1.086 30.717 29.700 -0.114 0.000 1.206 46 E HN 0.489 nan 8.360 nan 0.000 0.409 47 P HA 0.185 nan 4.420 nan 0.000 0.280 47 P C -0.291 176.945 177.300 -0.108 0.000 1.244 47 P CA -0.366 62.700 63.100 -0.058 0.000 0.784 47 P CB 1.108 32.702 31.700 -0.176 0.000 0.913 48 R N 1.184 121.611 120.500 -0.122 0.000 2.535 48 R HA 0.502 4.871 4.340 0.048 0.000 0.323 48 R C 0.005 176.193 176.300 -0.186 0.000 0.979 48 R CA -0.280 55.728 56.100 -0.154 0.000 1.120 48 R CB 0.720 30.916 30.300 -0.173 0.000 1.306 48 R HN 0.583 nan 8.270 nan 0.000 0.540 49 A N 1.010 123.665 122.820 -0.276 0.000 2.488 49 A HA 0.542 4.891 4.320 0.048 0.000 0.298 49 A C -2.140 175.194 177.584 -0.418 0.000 1.044 49 A CA -1.129 50.672 52.037 -0.392 0.000 0.693 49 A CB 1.859 20.436 19.000 -0.706 0.000 1.272 49 A HN -0.174 nan 8.150 nan 0.000 0.402 50 P HA -0.192 nan 4.420 nan 0.000 0.215 50 P C 1.500 178.779 177.300 -0.035 0.000 1.157 50 P CA 1.991 65.039 63.100 -0.086 0.000 0.874 50 P CB -0.252 31.459 31.700 0.018 0.000 0.790 51 W N 0.116 121.448 121.300 0.054 0.000 2.392 51 W HA -0.059 4.629 4.660 0.046 0.000 0.279 51 W C 1.591 178.165 176.519 0.092 0.000 1.225 51 W CA -0.029 57.350 57.345 0.056 0.000 1.233 51 W CB -1.692 27.784 29.460 0.026 0.000 1.122 51 W HN -0.137 nan 8.180 nan 0.000 0.561 52 I N 2.068 122.475 120.570 -0.272 0.000 3.001 52 I HA -0.126 4.073 4.170 0.048 0.000 0.268 52 I C 1.965 178.212 176.117 0.218 0.000 1.267 52 I CA 1.155 62.424 61.300 -0.053 0.000 1.472 52 I CB -0.491 37.380 38.000 -0.216 0.000 1.089 52 I HN -0.064 nan 8.210 nan 0.000 0.468 53 E N 0.049 120.353 120.200 0.174 0.000 2.478 53 E HA -0.199 4.179 4.350 0.048 0.000 0.198 53 E C 1.726 178.470 176.600 0.240 0.000 1.046 53 E CA 0.545 57.088 56.400 0.237 0.000 0.870 53 E CB -0.031 29.724 29.700 0.092 0.000 0.818 53 E HN 0.711 nan 8.360 nan 0.000 0.527 54 Q N 0.661 120.584 119.800 0.205 0.000 2.451 54 Q HA 0.012 4.381 4.340 0.048 0.000 0.206 54 Q C -0.025 176.069 176.000 0.157 0.000 0.947 54 Q CA 0.406 56.310 55.803 0.168 0.000 0.937 54 Q CB 0.190 29.018 28.738 0.150 0.000 1.025 54 Q HN 0.027 nan 8.270 nan 0.000 0.511 55 E N 2.016 122.301 120.200 0.143 0.000 2.316 55 E HA 0.228 4.607 4.350 0.048 0.000 0.275 55 E C 0.229 176.965 176.600 0.228 0.000 1.029 55 E CA 0.216 56.617 56.400 0.001 0.000 0.871 55 E CB 1.062 30.373 29.700 -0.648 0.000 1.022 55 E HN 0.355 nan 8.360 nan 0.000 0.418 56 G N 3.356 112.277 108.800 0.202 0.000 2.684 56 G HA2 0.094 4.083 3.960 0.048 0.000 0.255 56 G HA3 0.094 4.083 3.960 0.048 0.000 0.255 56 G C -1.507 173.625 174.900 0.387 0.000 1.219 56 G CA -0.905 44.356 45.100 0.270 0.000 0.901 56 G HN 0.293 nan 8.290 nan 0.000 0.548 57 P HA -0.112 nan 4.420 nan 0.000 0.216 57 P C 1.619 179.100 177.300 0.301 0.000 1.153 57 P CA 1.358 64.676 63.100 0.363 0.000 0.858 57 P CB 0.194 32.025 31.700 0.219 0.000 0.789 58 E N -1.943 118.386 120.200 0.214 0.000 2.160 58 E HA -0.234 4.145 4.350 0.048 0.000 0.195 58 E C 1.947 178.621 176.600 0.124 0.000 0.991 58 E CA 0.949 57.440 56.400 0.152 0.000 0.810 58 E CB -0.570 29.208 29.700 0.130 0.000 0.742 58 E HN 0.384 nan 8.360 nan 0.000 0.466 59 Y N 0.031 120.319 120.300 -0.019 0.000 2.133 59 Y HA -0.241 4.338 4.550 0.048 0.000 0.287 59 Y C 1.726 177.468 175.900 -0.262 0.000 1.134 59 Y CA 1.700 59.676 58.100 -0.206 0.000 1.133 59 Y CB -0.508 37.735 38.460 -0.361 0.000 0.987 59 Y HN 0.017 nan 8.280 nan 0.000 0.502 60 W N 0.951 122.355 121.300 0.174 0.000 2.374 60 W HA -0.153 4.535 4.660 0.046 0.000 0.288 60 W C 2.022 178.532 176.519 -0.014 0.000 1.218 60 W CA 1.051 58.435 57.345 0.065 0.000 1.245 60 W CB -0.294 29.259 29.460 0.155 0.000 1.126 60 W HN 0.083 nan 8.180 nan 0.000 0.545 61 D N -0.425 120.086 120.400 0.186 0.000 2.183 61 D HA -0.192 4.477 4.640 0.048 0.000 0.203 61 D C 1.956 178.255 176.300 -0.001 0.000 0.969 61 D CA 1.268 55.328 54.000 0.099 0.000 0.842 61 D CB -0.566 40.289 40.800 0.091 0.000 0.957 61 D HN 0.330 nan 8.370 nan 0.000 0.484 62 Q N 0.474 120.228 119.800 -0.077 0.000 2.049 62 Q HA -0.139 4.229 4.340 0.048 0.000 0.198 62 Q C 1.699 177.573 176.000 -0.209 0.000 0.971 62 Q CA 0.976 56.692 55.803 -0.146 0.000 0.833 62 Q CB 0.257 28.884 28.738 -0.186 0.000 0.896 62 Q HN 0.015 nan 8.270 nan 0.000 0.434 63 E N 0.102 120.114 120.200 -0.313 0.000 2.077 63 E HA -0.144 4.235 4.350 0.048 0.000 0.193 63 E C 2.071 178.585 176.600 -0.143 0.000 0.989 63 E CA 1.674 57.902 56.400 -0.287 0.000 0.800 63 E CB -0.516 28.952 29.700 -0.387 0.000 0.746 63 E HN 0.397 nan 8.360 nan 0.000 0.452 64 T N 1.304 115.833 114.554 -0.043 0.000 2.652 64 T HA -0.142 4.237 4.350 0.048 0.000 0.267 64 T C 2.004 176.621 174.700 -0.137 0.000 1.039 64 T CA 1.366 63.456 62.100 -0.016 0.000 1.153 64 T CB -0.138 68.793 68.868 0.106 0.000 0.863 64 T HN 0.142 nan 8.240 nan 0.000 0.428 65 R N 0.909 121.347 120.500 -0.105 0.000 2.081 65 R HA -0.038 4.331 4.340 0.048 0.000 0.235 65 R C 2.330 178.518 176.300 -0.187 0.000 1.131 65 R CA 1.408 57.432 56.100 -0.127 0.000 0.960 65 R CB -0.245 30.003 30.300 -0.087 0.000 0.856 65 R HN 0.339 nan 8.270 nan 0.000 0.436 66 N N 0.072 118.654 118.700 -0.196 0.000 2.331 66 N HA -0.103 4.665 4.740 0.048 0.000 0.180 66 N C 1.636 176.978 175.510 -0.279 0.000 1.019 66 N CA 0.610 53.528 53.050 -0.220 0.000 0.881 66 N CB -0.159 38.203 38.487 -0.208 0.000 0.972 66 N HN 0.029 nan 8.380 nan 0.000 0.435 67 V N 1.017 120.744 119.914 -0.311 0.000 2.719 67 V HA -0.045 4.104 4.120 0.048 0.000 0.252 67 V C 1.872 177.601 176.094 -0.608 0.000 1.065 67 V CA 1.342 63.411 62.300 -0.385 0.000 1.086 67 V CB -0.137 31.504 31.823 -0.302 0.000 0.700 67 V HN 0.172 nan 8.190 nan 0.000 0.467 68 K N 0.015 120.069 120.400 -0.577 0.000 2.155 68 K HA -0.003 4.346 4.320 0.048 0.000 0.203 68 K C 2.198 178.536 176.600 -0.436 0.000 1.052 68 K CA 1.209 57.172 56.287 -0.540 0.000 0.948 68 K CB -0.296 32.007 32.500 -0.329 0.000 0.728 68 K HN 0.523 nan 8.250 nan 0.000 0.448 69 A N 1.159 123.769 122.820 -0.350 0.000 1.972 69 A HA -0.238 4.110 4.320 0.048 0.000 0.219 69 A C 2.098 179.470 177.584 -0.354 0.000 1.169 69 A CA 1.559 53.425 52.037 -0.286 0.000 0.635 69 A CB -0.388 18.478 19.000 -0.223 0.000 0.810 69 A HN 0.235 nan 8.150 nan 0.000 0.446 70 Q N 0.886 120.403 119.800 -0.473 0.000 2.079 70 Q HA -0.132 4.236 4.340 0.048 0.000 0.200 70 Q C 2.183 177.728 176.000 -0.758 0.000 0.974 70 Q CA 2.437 57.910 55.803 -0.550 0.000 0.840 70 Q CB -0.490 27.858 28.738 -0.650 0.000 0.898 70 Q HN 0.723 nan 8.270 nan 0.000 0.430 71 S N -0.364 114.636 115.700 -1.166 0.000 2.382 71 S HA -0.271 4.228 4.470 0.048 0.000 0.228 71 S C 1.981 176.280 174.600 -0.501 0.000 1.027 71 S CA 1.228 58.698 58.200 -1.217 0.000 0.991 71 S CB -0.597 61.930 63.200 -1.122 0.000 0.823 71 S HN 0.600 nan 8.310 nan 0.000 0.469 72 Q N 1.119 120.688 119.800 -0.386 0.000 2.061 72 Q HA -0.147 4.222 4.340 0.048 0.000 0.204 72 Q C 1.972 177.869 176.000 -0.173 0.000 0.984 72 Q CA 2.079 57.749 55.803 -0.221 0.000 0.846 72 Q CB -0.624 28.000 28.738 -0.191 0.000 0.902 72 Q HN 0.651 nan 8.270 nan 0.000 0.421 73 T N 1.297 115.736 114.554 -0.191 0.000 2.737 73 T HA -0.126 4.253 4.350 0.048 0.000 0.265 73 T C 1.160 175.813 174.700 -0.078 0.000 1.038 73 T CA 1.396 63.427 62.100 -0.116 0.000 1.144 73 T CB -0.341 68.464 68.868 -0.106 0.000 0.866 73 T HN 0.372 nan 8.240 nan 0.000 0.434 74 D N 0.704 121.045 120.400 -0.098 0.000 2.144 74 D HA -0.061 4.608 4.640 0.048 0.000 0.199 74 D C 2.172 178.465 176.300 -0.012 0.000 0.984 74 D CA 0.735 54.727 54.000 -0.014 0.000 0.834 74 D CB -0.321 40.507 40.800 0.047 0.000 0.955 74 D HN 0.332 nan 8.370 nan 0.000 0.465 75 R N 0.917 121.386 120.500 -0.051 0.000 2.094 75 R HA -0.156 4.213 4.340 0.048 0.000 0.239 75 R C 2.253 178.535 176.300 -0.030 0.000 1.137 75 R CA 1.929 58.013 56.100 -0.026 0.000 0.943 75 R CB -0.313 29.958 30.300 -0.047 0.000 0.850 75 R HN 0.230 nan 8.270 nan 0.000 0.433 76 V N -0.640 119.244 119.914 -0.050 0.000 2.591 76 V HA -0.080 4.069 4.120 0.048 0.000 0.249 76 V C 1.289 177.333 176.094 -0.082 0.000 1.053 76 V CA 1.983 64.248 62.300 -0.059 0.000 1.068 76 V CB -0.305 31.483 31.823 -0.058 0.000 0.689 76 V HN 0.206 nan 8.190 nan 0.000 0.462 77 D N 0.461 120.818 120.400 -0.072 0.000 2.182 77 D HA -0.117 4.552 4.640 0.048 0.000 0.201 77 D C 1.958 178.164 176.300 -0.157 0.000 0.986 77 D CA 1.355 55.288 54.000 -0.110 0.000 0.847 77 D CB -0.255 40.517 40.800 -0.048 0.000 0.942 77 D HN 0.434 nan 8.370 nan 0.000 0.467 78 L N 0.542 121.723 121.223 -0.070 0.000 2.083 78 L HA -0.029 4.339 4.340 0.048 0.000 0.209 78 L C 2.311 179.131 176.870 -0.083 0.000 1.083 78 L CA 1.654 56.481 54.840 -0.022 0.000 0.752 78 L CB -1.128 40.965 42.059 0.056 0.000 0.899 78 L HN 0.068 nan 8.230 nan 0.000 0.433 79 G N -2.107 106.634 108.800 -0.099 0.000 2.404 79 G HA2 -0.285 3.704 3.960 0.048 0.000 0.215 79 G HA3 -0.285 3.704 3.960 0.048 0.000 0.215 79 G C 1.606 176.380 174.900 -0.210 0.000 1.174 79 G CA 1.251 46.282 45.100 -0.115 0.000 0.780 79 G HN 0.456 nan 8.290 nan 0.000 0.537 80 T N -0.101 114.272 114.554 -0.301 0.000 2.821 80 T HA -0.038 4.341 4.350 0.048 0.000 0.267 80 T C 2.386 176.581 174.700 -0.842 0.000 1.046 80 T CA 1.263 63.054 62.100 -0.514 0.000 1.139 80 T CB -0.256 68.282 68.868 -0.550 0.000 0.871 80 T HN -0.003 nan 8.240 nan 0.000 0.454 81 L N 1.188 121.969 121.223 -0.737 0.000 2.083 81 L HA 0.177 4.546 4.340 0.048 0.000 0.209 81 L C 2.953 179.592 176.870 -0.384 0.000 1.083 81 L CA 1.539 55.943 54.840 -0.727 0.000 0.752 81 L CB -0.854 40.654 42.059 -0.918 0.000 0.899 81 L HN 0.311 nan 8.230 nan 0.000 0.433 82 R N -0.518 119.812 120.500 -0.283 0.000 2.105 82 R HA -0.173 4.196 4.340 0.048 0.000 0.239 82 R C 2.147 178.398 176.300 -0.080 0.000 1.135 82 R CA 1.541 57.554 56.100 -0.145 0.000 0.967 82 R CB -0.596 29.629 30.300 -0.125 0.000 0.861 82 R HN 0.459 nan 8.270 nan 0.000 0.442 83 G N -0.039 108.673 108.800 -0.147 0.000 2.433 83 G HA2 -0.264 3.724 3.960 0.048 0.000 0.216 83 G HA3 -0.264 3.724 3.960 0.048 0.000 0.216 83 G C 1.009 175.929 174.900 0.034 0.000 1.186 83 G CA 0.631 45.691 45.100 -0.065 0.000 0.779 83 G HN 0.288 nan 8.290 nan 0.000 0.543 84 Y N 0.243 120.441 120.300 -0.169 0.000 2.139 84 Y HA -0.147 4.429 4.550 0.043 0.000 0.282 84 Y C 2.152 177.846 175.900 -0.344 0.000 1.179 84 Y CA 0.413 58.334 58.100 -0.298 0.000 1.161 84 Y CB -1.051 37.140 38.460 -0.449 0.000 0.970 84 Y HN 0.369 nan 8.280 nan 0.000 0.511 85 Y N -0.109 120.247 120.300 0.094 0.000 2.532 85 Y HA 0.139 4.727 4.550 0.064 0.000 0.283 85 Y C 0.281 176.209 175.900 0.047 0.000 1.181 85 Y CA -0.500 57.645 58.100 0.075 0.000 1.256 85 Y CB -0.977 37.547 38.460 0.107 0.000 1.112 85 Y HN 0.113 nan 8.280 nan 0.000 0.521 86 N N 1.266 120.041 118.700 0.125 0.000 2.699 86 N HA -0.251 4.518 4.740 0.048 0.000 0.256 86 N C -0.799 174.765 175.510 0.089 0.000 0.993 86 N CA 0.507 53.606 53.050 0.082 0.000 0.759 86 N CB -0.888 37.639 38.487 0.067 0.000 0.906 86 N HN 0.530 nan 8.380 nan 0.000 0.541 87 Q N 0.004 119.850 119.800 0.076 0.000 2.226 87 Q HA 0.477 4.846 4.340 0.048 0.000 0.256 87 Q C 0.309 176.341 176.000 0.054 0.000 0.962 87 Q CA -0.845 54.998 55.803 0.066 0.000 0.887 87 Q CB 1.234 29.970 28.738 -0.005 0.000 1.282 87 Q HN 0.463 nan 8.270 nan 0.000 0.449 88 S N 0.490 116.239 115.700 0.082 0.000 2.576 88 S HA -0.011 4.488 4.470 0.048 0.000 0.272 88 S C 0.665 175.311 174.600 0.076 0.000 1.352 88 S CA -0.357 57.885 58.200 0.071 0.000 1.021 88 S CB 0.839 64.082 63.200 0.071 0.000 0.887 88 S HN 0.675 nan 8.310 nan 0.000 0.542 89 E N 0.586 120.818 120.200 0.054 0.000 2.347 89 E HA -0.039 4.340 4.350 0.048 0.000 0.196 89 E C 1.086 177.725 176.600 0.066 0.000 1.008 89 E CA 1.198 57.628 56.400 0.050 0.000 0.852 89 E CB -0.192 29.526 29.700 0.030 0.000 0.783 89 E HN 0.891 nan 8.360 nan 0.000 0.505 90 D N -1.604 118.836 120.400 0.067 0.000 2.350 90 D HA 0.058 4.726 4.640 0.048 0.000 0.213 90 D C 0.924 177.264 176.300 0.066 0.000 1.031 90 D CA 0.115 54.149 54.000 0.057 0.000 0.861 90 D CB -0.319 40.504 40.800 0.038 0.000 0.926 90 D HN 0.056 nan 8.370 nan 0.000 0.520 91 G N -0.357 108.514 108.800 0.120 0.000 2.507 91 G HA2 0.369 4.358 3.960 0.048 0.000 0.271 91 G HA3 0.369 4.358 3.960 0.048 0.000 0.271 91 G C -0.576 174.352 174.900 0.047 0.000 1.189 91 G CA -0.575 44.577 45.100 0.087 0.000 0.859 91 G HN 0.157 nan 8.290 nan 0.000 0.542 92 S N -0.114 115.477 115.700 -0.181 0.000 2.480 92 S HA 0.598 5.097 4.470 0.048 0.000 0.286 92 S C -0.696 173.609 174.600 -0.492 0.000 1.180 92 S CA -0.648 57.451 58.200 -0.169 0.000 1.075 92 S CB 0.347 63.470 63.200 -0.128 0.000 0.996 92 S HN 0.621 nan 8.310 nan 0.000 0.487 93 H N 0.747 119.798 119.070 -0.031 0.000 2.928 93 H HA 0.626 5.205 4.556 0.039 0.000 0.371 93 H C -0.250 175.035 175.328 -0.071 0.000 1.186 93 H CA -0.597 55.387 56.048 -0.107 0.000 1.134 93 H CB 2.024 31.750 29.762 -0.060 0.000 1.824 93 H HN 0.592 nan 8.280 nan 0.000 0.554 94 T N 1.028 115.546 114.554 -0.060 0.000 2.893 94 T HA 0.638 5.017 4.350 0.048 0.000 0.293 94 T C -1.026 173.708 174.700 0.057 0.000 1.027 94 T CA -0.690 61.418 62.100 0.012 0.000 0.988 94 T CB 0.579 69.439 68.868 -0.013 0.000 1.043 94 T HN 0.457 nan 8.240 nan 0.000 0.461 95 I N 3.524 124.190 120.570 0.160 0.000 2.406 95 I HA 0.408 4.607 4.170 0.048 0.000 0.290 95 I C -0.103 176.143 176.117 0.215 0.000 0.999 95 I CA -0.728 60.700 61.300 0.212 0.000 1.124 95 I CB 1.973 40.103 38.000 0.216 0.000 1.289 95 I HN 0.632 nan 8.210 nan 0.000 0.441 96 Q N 6.501 126.434 119.800 0.221 0.000 2.337 96 Q HA 0.712 5.081 4.340 0.048 0.000 0.266 96 Q C -1.226 174.950 176.000 0.295 0.000 1.023 96 Q CA -0.645 55.305 55.803 0.245 0.000 0.829 96 Q CB 3.333 32.188 28.738 0.194 0.000 1.306 96 Q HN 0.518 nan 8.270 nan 0.000 0.449 97 I N 2.179 122.952 120.570 0.338 0.000 2.582 97 I HA 0.493 4.692 4.170 0.048 0.000 0.292 97 I C -0.991 175.250 176.117 0.207 0.000 1.066 97 I CA -0.818 60.689 61.300 0.345 0.000 1.053 97 I CB 2.036 40.336 38.000 0.499 0.000 1.241 97 I HN 0.434 nan 8.210 nan 0.000 0.421 98 M N 7.745 127.434 119.600 0.149 0.000 2.393 98 M HA 0.526 5.034 4.480 0.048 0.000 0.299 98 M C -2.120 174.197 176.300 0.028 0.000 1.103 98 M CA -0.550 54.668 55.300 -0.136 0.000 0.910 98 M CB 2.005 34.537 32.600 -0.113 0.000 1.659 98 M HN 0.596 nan 8.290 nan 0.000 0.445 99 Y N 1.468 121.676 120.300 -0.152 0.000 2.624 99 Y HA 0.869 5.445 4.550 0.043 0.000 0.334 99 Y C -0.726 175.242 175.900 0.113 0.000 1.155 99 Y CA -0.369 57.768 58.100 0.062 0.000 1.046 99 Y CB 0.990 39.533 38.460 0.139 0.000 1.316 99 Y HN 0.969 nan 8.280 nan 0.000 0.457 100 G N -0.362 108.674 108.800 0.392 0.000 2.317 100 G HA2 0.503 4.491 3.960 0.048 0.000 0.293 100 G HA3 0.503 4.491 3.960 0.048 0.000 0.293 100 G C -1.636 173.515 174.900 0.417 0.000 1.287 100 G CA -0.402 44.904 45.100 0.344 0.000 0.850 100 G HN 1.690 nan 8.290 nan 0.000 0.515 101 c N -0.897 117.893 118.600 0.316 0.000 2.994 101 c HA 0.898 5.497 4.570 0.048 0.000 0.305 101 c C -1.359 172.824 174.090 0.156 0.000 1.251 101 c CA -1.212 55.269 56.329 0.254 0.000 1.478 101 c CB 1.686 44.352 42.510 0.260 0.000 1.922 101 c HN 0.709 nan 8.230 nan 0.000 0.472 102 D N 1.016 121.427 120.400 0.018 0.000 2.248 102 D HA 0.699 5.367 4.640 0.048 0.000 0.246 102 D C -0.243 175.989 176.300 -0.113 0.000 1.027 102 D CA -0.071 53.923 54.000 -0.009 0.000 0.853 102 D CB 2.121 42.923 40.800 0.003 0.000 1.243 102 D HN 0.973 nan 8.370 nan 0.000 0.462 103 V N -1.460 118.446 119.914 -0.014 0.000 2.962 103 V HA 0.965 5.114 4.120 0.048 0.000 0.313 103 V C 0.458 176.558 176.094 0.011 0.000 1.099 103 V CA -0.826 61.473 62.300 -0.002 0.000 0.971 103 V CB 1.586 33.447 31.823 0.064 0.000 1.028 103 V HN 0.500 nan 8.190 nan 0.000 0.430 104 G N 1.287 110.089 108.800 0.003 0.000 2.525 104 G HA2 0.561 4.550 3.960 0.048 0.000 0.287 104 G HA3 0.561 4.550 3.960 0.048 0.000 0.287 104 G C -1.849 173.072 174.900 0.035 0.000 1.350 104 G CA -1.186 43.912 45.100 -0.002 0.000 1.039 104 G HN 0.636 nan 8.290 nan 0.000 0.513 105 P HA -0.030 nan 4.420 nan 0.000 0.221 105 P C 0.845 178.172 177.300 0.045 0.000 1.145 105 P CA 1.388 64.513 63.100 0.042 0.000 0.795 105 P CB 0.188 31.896 31.700 0.013 0.000 0.775 106 D N -2.376 118.041 120.400 0.030 0.000 2.340 106 D HA 0.122 4.791 4.640 0.048 0.000 0.217 106 D C 1.373 177.686 176.300 0.022 0.000 1.081 106 D CA 0.335 54.348 54.000 0.021 0.000 0.842 106 D CB -0.843 39.965 40.800 0.013 0.000 0.934 106 D HN 0.164 nan 8.370 nan 0.000 0.511 107 G N 0.521 109.344 108.800 0.037 0.000 2.179 107 G HA2 -0.322 3.667 3.960 0.048 0.000 0.260 107 G HA3 -0.322 3.667 3.960 0.048 0.000 0.260 107 G C 0.280 175.207 174.900 0.044 0.000 0.977 107 G CA -0.069 45.052 45.100 0.034 0.000 0.641 107 G HN 0.444 nan 8.290 nan 0.000 0.533 108 R N -0.581 119.948 120.500 0.047 0.000 2.539 108 R HA 0.475 4.843 4.340 0.048 0.000 0.275 108 R C 0.286 176.649 176.300 0.104 0.000 1.077 108 R CA -0.640 55.505 56.100 0.075 0.000 1.097 108 R CB 0.593 30.928 30.300 0.058 0.000 1.018 108 R HN 0.220 nan 8.270 nan 0.000 0.483 109 F N 2.909 122.857 119.950 -0.004 0.000 2.543 109 F HA 0.007 4.563 4.527 0.047 0.000 0.375 109 F C 0.483 176.280 175.800 -0.005 0.000 1.075 109 F CA 0.265 58.264 58.000 -0.002 0.000 1.225 109 F CB 0.431 39.421 39.000 -0.016 0.000 1.099 109 F HN 0.408 nan 8.300 nan 0.000 0.561 110 L N 5.239 126.054 121.223 -0.680 0.000 2.349 110 L HA 0.296 4.665 4.340 0.048 0.000 0.200 110 L C 0.268 176.680 176.870 -0.763 0.000 1.064 110 L CA 0.007 54.556 54.840 -0.484 0.000 0.821 110 L CB -0.105 41.789 42.059 -0.275 0.000 1.027 110 L HN 0.670 nan 8.230 nan 0.000 0.476 111 R N -0.878 118.869 120.500 -1.256 0.000 2.728 111 R HA 0.576 4.945 4.340 0.048 0.000 0.274 111 R C -1.164 174.738 176.300 -0.663 0.000 1.032 111 R CA -0.658 54.912 56.100 -0.884 0.000 0.866 111 R CB 0.945 30.940 30.300 -0.508 0.000 1.263 111 R HN -0.098 nan 8.270 nan 0.000 0.475 112 G N 0.415 109.092 108.800 -0.205 0.000 2.537 112 G HA2 0.740 4.728 3.960 0.048 0.000 0.308 112 G HA3 0.740 4.728 3.960 0.048 0.000 0.308 112 G C -1.810 172.981 174.900 -0.182 0.000 1.237 112 G CA -0.712 44.428 45.100 0.067 0.000 0.968 112 G HN 0.366 nan 8.290 nan 0.000 0.481 113 Y N -0.792 119.607 120.300 0.164 0.000 2.588 113 Y HA 0.819 5.399 4.550 0.049 0.000 0.343 113 Y C 0.031 176.066 175.900 0.226 0.000 1.065 113 Y CA -1.218 56.972 58.100 0.150 0.000 1.038 113 Y CB 2.919 41.441 38.460 0.104 0.000 1.297 113 Y HN 0.656 nan 8.280 nan 0.000 0.467 114 R N 1.514 122.251 120.500 0.394 0.000 3.072 114 R HA 0.371 4.740 4.340 0.048 0.000 0.293 114 R C -2.382 174.159 176.300 0.401 0.000 1.210 114 R CA -0.630 55.706 56.100 0.393 0.000 1.121 114 R CB 0.490 30.994 30.300 0.340 0.000 1.286 114 R HN 0.814 nan 8.270 nan 0.000 0.393 115 Q N 2.517 122.542 119.800 0.375 0.000 2.331 115 Q HA 0.493 4.862 4.340 0.048 0.000 0.272 115 Q C -1.302 174.914 176.000 0.360 0.000 1.062 115 Q CA -1.148 54.871 55.803 0.360 0.000 0.806 115 Q CB 2.918 31.825 28.738 0.282 0.000 1.312 115 Q HN 0.519 nan 8.270 nan 0.000 0.431 116 D N 0.819 121.454 120.400 0.391 0.000 2.457 116 D HA 0.754 5.423 4.640 0.048 0.000 0.240 116 D C -1.188 175.329 176.300 0.362 0.000 1.041 116 D CA -0.438 53.792 54.000 0.385 0.000 0.861 116 D CB 1.917 42.985 40.800 0.448 0.000 1.394 116 D HN 0.576 nan 8.370 nan 0.000 0.473 117 A N 0.969 123.978 122.820 0.314 0.000 2.469 117 A HA 0.680 5.028 4.320 0.048 0.000 0.299 117 A C -1.902 175.848 177.584 0.277 0.000 1.098 117 A CA -0.699 51.515 52.037 0.295 0.000 0.737 117 A CB 1.340 20.468 19.000 0.214 0.000 1.312 117 A HN 0.482 nan 8.150 nan 0.000 0.414 118 Y N 0.836 121.196 120.300 0.099 0.000 2.406 118 Y HA 0.437 5.024 4.550 0.062 0.000 0.340 118 Y C -0.415 175.487 175.900 0.003 0.000 0.975 118 Y CA -0.920 57.175 58.100 -0.009 0.000 1.056 118 Y CB 1.355 39.747 38.460 -0.113 0.000 1.210 118 Y HN 0.873 nan 8.280 nan 0.000 0.448 119 D N 4.685 124.755 120.400 -0.550 0.000 2.704 119 D HA -0.184 4.485 4.640 0.048 0.000 0.232 119 D C 1.201 177.401 176.300 -0.167 0.000 1.183 119 D CA 2.012 55.761 54.000 -0.418 0.000 0.647 119 D CB -1.018 39.448 40.800 -0.556 0.000 1.013 119 D HN 1.262 nan 8.370 nan 0.000 0.415 120 G N -0.252 108.504 108.800 -0.073 0.000 2.189 120 G HA2 -0.369 3.619 3.960 0.048 0.000 0.267 120 G HA3 -0.369 3.619 3.960 0.048 0.000 0.267 120 G C 0.292 175.207 174.900 0.025 0.000 0.975 120 G CA 1.220 46.311 45.100 -0.016 0.000 0.644 120 G HN 0.761 nan 8.290 nan 0.000 0.537 121 K N -0.125 120.308 120.400 0.055 0.000 2.443 121 K HA 0.651 5.000 4.320 0.048 0.000 0.251 121 K C -1.036 175.663 176.600 0.166 0.000 0.972 121 K CA -1.172 55.171 56.287 0.094 0.000 0.833 121 K CB 1.689 34.237 32.500 0.080 0.000 1.317 121 K HN -0.088 nan 8.250 nan 0.000 0.441 122 D N 0.890 121.389 120.400 0.165 0.000 2.472 122 D HA -0.059 4.610 4.640 0.048 0.000 0.237 122 D C -0.276 176.193 176.300 0.282 0.000 1.141 122 D CA 0.385 54.509 54.000 0.207 0.000 0.875 122 D CB 0.413 41.309 40.800 0.159 0.000 1.192 122 D HN 0.601 nan 8.370 nan 0.000 0.450 123 Y N 1.809 122.208 120.300 0.167 0.000 2.740 123 Y HA 0.382 4.953 4.550 0.034 0.000 0.257 123 Y C 0.089 176.050 175.900 0.101 0.000 1.064 123 Y CA 0.031 58.226 58.100 0.158 0.000 1.351 123 Y CB 0.721 39.287 38.460 0.177 0.000 1.439 123 Y HN 0.427 nan 8.280 nan 0.000 0.488 124 I N 0.600 121.264 120.570 0.157 0.000 2.841 124 I HA 0.655 4.854 4.170 0.048 0.000 0.298 124 I C -1.941 174.368 176.117 0.320 0.000 1.304 124 I CA -0.967 60.380 61.300 0.080 0.000 1.019 124 I CB 2.052 39.948 38.000 -0.172 0.000 1.282 124 I HN 0.161 nan 8.210 nan 0.000 0.432 125 A N 5.991 129.044 122.820 0.387 0.000 2.486 125 A HA 0.681 5.030 4.320 0.048 0.000 0.300 125 A C -1.757 176.132 177.584 0.509 0.000 1.048 125 A CA -0.529 51.776 52.037 0.447 0.000 0.696 125 A CB 1.696 20.871 19.000 0.291 0.000 1.278 125 A HN 0.668 nan 8.150 nan 0.000 0.405 126 L N 1.979 123.437 121.223 0.392 0.000 2.380 126 L HA 0.328 4.697 4.340 0.048 0.000 0.273 126 L C 0.015 176.861 176.870 -0.040 0.000 1.138 126 L CA -0.064 54.729 54.840 -0.078 0.000 0.832 126 L CB 0.217 42.104 42.059 -0.287 0.000 1.124 126 L HN 0.704 nan 8.230 nan 0.000 0.454 127 N N 3.124 121.751 118.700 -0.123 0.000 2.424 127 N HA 0.028 4.797 4.740 0.048 0.000 0.257 127 N C 0.767 176.222 175.510 -0.092 0.000 1.250 127 N CA -0.287 52.726 53.050 -0.061 0.000 0.946 127 N CB 0.532 38.989 38.487 -0.051 0.000 1.175 127 N HN 0.666 nan 8.380 nan 0.000 0.477 128 E N 0.411 120.569 120.200 -0.070 0.000 2.187 128 E HA -0.252 4.126 4.350 0.048 0.000 0.199 128 E C 0.320 176.874 176.600 -0.078 0.000 1.004 128 E CA 1.529 57.871 56.400 -0.096 0.000 0.813 128 E CB 0.006 29.660 29.700 -0.077 0.000 0.736 128 E HN 0.589 nan 8.360 nan 0.000 0.468 129 D N -0.386 119.970 120.400 -0.072 0.000 2.350 129 D HA -0.155 4.514 4.640 0.048 0.000 0.216 129 D C 1.187 177.433 176.300 -0.090 0.000 0.968 129 D CA 0.398 54.360 54.000 -0.064 0.000 0.894 129 D CB -0.425 40.340 40.800 -0.058 0.000 0.909 129 D HN 0.274 nan 8.370 nan 0.000 0.520 130 L N -1.939 119.203 121.223 -0.136 0.000 4.429 130 L HA -0.324 4.044 4.340 0.048 0.000 0.422 130 L C 1.214 177.952 176.870 -0.221 0.000 1.149 130 L CA 0.790 55.523 54.840 -0.178 0.000 0.972 130 L CB -1.593 40.410 42.059 -0.094 0.000 2.059 130 L HN 0.210 nan 8.230 nan 0.000 0.870 131 R N -0.908 119.462 120.500 -0.217 0.000 2.435 131 R HA 0.202 4.571 4.340 0.048 0.000 0.221 131 R C 0.819 176.993 176.300 -0.210 0.000 0.885 131 R CA 0.795 56.791 56.100 -0.173 0.000 1.018 131 R CB 0.926 31.176 30.300 -0.084 0.000 1.259 131 R HN 0.470 nan 8.270 nan 0.000 0.597 132 S N -0.867 114.677 115.700 -0.259 0.000 2.671 132 S HA 0.586 5.085 4.470 0.048 0.000 0.299 132 S C -1.165 173.260 174.600 -0.292 0.000 1.116 132 S CA -0.929 57.165 58.200 -0.176 0.000 0.912 132 S CB 1.441 64.626 63.200 -0.025 0.000 1.130 132 S HN 0.165 nan 8.310 nan 0.000 0.501 133 W N -0.126 121.227 121.300 0.090 0.000 2.736 133 W HA 0.640 5.324 4.660 0.041 0.000 0.355 133 W C -0.521 176.034 176.519 0.060 0.000 1.102 133 W CA -0.649 56.760 57.345 0.107 0.000 1.164 133 W CB 1.892 31.444 29.460 0.153 0.000 1.422 133 W HN 0.565 nan 8.180 nan 0.000 0.572 134 T N 2.121 116.875 114.554 0.333 0.000 2.892 134 T HA 0.589 4.968 4.350 0.048 0.000 0.311 134 T C -0.384 174.386 174.700 0.116 0.000 1.033 134 T CA -0.477 61.728 62.100 0.174 0.000 0.991 134 T CB 0.487 69.437 68.868 0.136 0.000 0.981 134 T HN 0.509 nan 8.240 nan 0.000 0.457 135 A N 2.116 124.951 122.820 0.026 0.000 2.331 135 A HA 0.754 5.103 4.320 0.048 0.000 0.283 135 A C 1.348 178.894 177.584 -0.063 0.000 1.142 135 A CA -0.396 51.583 52.037 -0.096 0.000 0.812 135 A CB 0.424 19.317 19.000 -0.179 0.000 1.074 135 A HN 0.939 nan 8.150 nan 0.000 0.497 136 A N 1.774 124.548 122.820 -0.077 0.000 2.072 136 A HA 0.352 4.701 4.320 0.048 0.000 0.216 136 A C 0.604 178.184 177.584 -0.005 0.000 1.156 136 A CA 1.489 53.523 52.037 -0.005 0.000 0.701 136 A CB -0.288 18.743 19.000 0.052 0.000 0.816 136 A HN 0.947 nan 8.150 nan 0.000 0.458 137 D N -4.123 116.242 120.400 -0.058 0.000 2.759 137 D HA 0.290 4.959 4.640 0.048 0.000 0.321 137 D C 0.532 176.765 176.300 -0.111 0.000 1.267 137 D CA -0.662 53.320 54.000 -0.030 0.000 0.933 137 D CB -0.147 40.701 40.800 0.080 0.000 1.431 137 D HN -0.184 nan 8.370 nan 0.000 0.504 138 M N -0.068 119.472 119.600 -0.099 0.000 2.296 138 M HA 0.065 4.574 4.480 0.048 0.000 0.265 138 M C 1.887 178.024 176.300 -0.272 0.000 1.064 138 M CA 1.496 56.699 55.300 -0.161 0.000 1.109 138 M CB -1.222 31.304 32.600 -0.124 0.000 1.396 138 M HN 0.675 nan 8.290 nan 0.000 0.430 139 A N 0.308 122.943 122.820 -0.308 0.000 1.873 139 A HA 0.053 4.402 4.320 0.048 0.000 0.215 139 A C 2.352 179.663 177.584 -0.455 0.000 1.186 139 A CA 1.824 53.583 52.037 -0.464 0.000 0.616 139 A CB -0.860 17.762 19.000 -0.629 0.000 0.823 139 A HN 0.457 nan 8.150 nan 0.000 0.442 140 A N -1.342 121.163 122.820 -0.526 0.000 2.125 140 A HA -0.121 4.228 4.320 0.048 0.000 0.219 140 A C 2.012 179.267 177.584 -0.548 0.000 1.156 140 A CA 1.853 53.361 52.037 -0.882 0.000 0.671 140 A CB -0.402 17.942 19.000 -1.094 0.000 0.794 140 A HN 0.520 nan 8.150 nan 0.000 0.459 141 Q N -0.085 119.476 119.800 -0.398 0.000 2.167 141 Q HA -0.022 4.347 4.340 0.048 0.000 0.202 141 Q C 1.732 177.538 176.000 -0.324 0.000 0.970 141 Q CA 1.437 57.062 55.803 -0.298 0.000 0.855 141 Q CB -0.385 28.216 28.738 -0.229 0.000 0.911 141 Q HN 0.756 nan 8.270 nan 0.000 0.438 142 I N -0.816 119.502 120.570 -0.419 0.000 2.315 142 I HA -0.251 3.947 4.170 0.048 0.000 0.248 142 I C 1.833 177.738 176.117 -0.354 0.000 1.117 142 I CA 1.313 62.353 61.300 -0.433 0.000 1.404 142 I CB -0.302 37.238 38.000 -0.768 0.000 1.071 142 I HN 0.156 nan 8.210 nan 0.000 0.419 143 T N 0.357 114.670 114.554 -0.401 0.000 2.857 143 T HA -0.160 4.219 4.350 0.048 0.000 0.266 143 T C 1.930 176.228 174.700 -0.671 0.000 1.048 143 T CA 1.103 62.885 62.100 -0.530 0.000 1.139 143 T CB -0.080 68.419 68.868 -0.615 0.000 0.874 143 T HN 0.272 nan 8.240 nan 0.000 0.455 144 K N 1.053 121.135 120.400 -0.530 0.000 2.032 144 K HA -0.113 4.236 4.320 0.048 0.000 0.209 144 K C 2.443 178.922 176.600 -0.203 0.000 1.048 144 K CA 1.225 57.283 56.287 -0.382 0.000 0.927 144 K CB -0.021 32.349 32.500 -0.217 0.000 0.712 144 K HN 0.195 nan 8.250 nan 0.000 0.441 145 R N 0.495 120.891 120.500 -0.174 0.000 2.073 145 R HA -0.090 4.279 4.340 0.048 0.000 0.234 145 R C 2.412 178.674 176.300 -0.064 0.000 1.134 145 R CA 1.622 57.664 56.100 -0.097 0.000 0.952 145 R CB -0.158 30.078 30.300 -0.108 0.000 0.850 145 R HN 0.196 nan 8.270 nan 0.000 0.433 146 K N -0.496 119.853 120.400 -0.086 0.000 2.097 146 K HA -0.166 4.183 4.320 0.048 0.000 0.206 146 K C 1.817 178.496 176.600 0.132 0.000 1.049 146 K CA 1.152 57.442 56.287 0.004 0.000 0.933 146 K CB -0.071 32.434 32.500 0.008 0.000 0.717 146 K HN 0.235 nan 8.250 nan 0.000 0.442 147 W N 1.903 123.077 121.300 -0.209 0.000 2.425 147 W HA -0.053 4.634 4.660 0.044 0.000 0.277 147 W C 1.700 178.161 176.519 -0.096 0.000 1.231 147 W CA 0.562 57.760 57.345 -0.246 0.000 1.248 147 W CB -0.382 28.692 29.460 -0.643 0.000 1.117 147 W HN 0.210 nan 8.180 nan 0.000 0.568 148 E N -0.324 119.954 120.200 0.130 0.000 2.076 148 E HA -0.060 4.319 4.350 0.048 0.000 0.190 148 E C 2.328 178.861 176.600 -0.111 0.000 0.979 148 E CA 1.152 57.611 56.400 0.100 0.000 0.807 148 E CB -0.496 29.264 29.700 0.100 0.000 0.761 148 E HN 0.072 nan 8.360 nan 0.000 0.454 149 A N 1.289 124.048 122.820 -0.102 0.000 2.019 149 A HA -0.060 4.289 4.320 0.048 0.000 0.219 149 A C 2.188 179.606 177.584 -0.276 0.000 1.164 149 A CA 1.564 53.494 52.037 -0.179 0.000 0.644 149 A CB -0.332 18.626 19.000 -0.070 0.000 0.805 149 A HN 0.256 nan 8.150 nan 0.000 0.449 150 A N -2.269 120.455 122.820 -0.160 0.000 2.308 150 A HA 0.300 4.649 4.320 0.048 0.000 0.217 150 A C 0.620 178.198 177.584 -0.011 0.000 1.216 150 A CA 0.338 52.331 52.037 -0.073 0.000 0.864 150 A CB -0.420 18.582 19.000 0.003 0.000 0.902 150 A HN 0.584 nan 8.150 nan 0.000 0.499 151 H N -1.990 117.134 119.070 0.091 0.000 2.791 151 H HA -0.250 4.335 4.556 0.048 0.000 0.302 151 H C 1.559 176.939 175.328 0.087 0.000 1.198 151 H CA 0.711 56.815 56.048 0.094 0.000 1.145 151 H CB -1.899 27.894 29.762 0.051 0.000 1.385 151 H HN 0.652 nan 8.280 nan 0.000 0.409 152 A N 0.562 123.474 122.820 0.153 0.000 1.940 152 A HA -0.038 4.311 4.320 0.048 0.000 0.219 152 A C 2.577 180.273 177.584 0.187 0.000 1.176 152 A CA 2.288 54.366 52.037 0.069 0.000 0.631 152 A CB -0.605 18.279 19.000 -0.193 0.000 0.814 152 A HN 0.647 nan 8.150 nan 0.000 0.446 153 A N -0.061 122.957 122.820 0.329 0.000 1.908 153 A HA -0.229 4.120 4.320 0.048 0.000 0.218 153 A C 1.879 179.474 177.584 0.018 0.000 1.181 153 A CA 1.782 53.867 52.037 0.078 0.000 0.627 153 A CB -0.640 18.306 19.000 -0.089 0.000 0.818 153 A HN 0.670 nan 8.150 nan 0.000 0.445 154 E N -0.788 119.450 120.200 0.063 0.000 2.070 154 E HA -0.277 4.102 4.350 0.048 0.000 0.197 154 E C 2.295 178.905 176.600 0.016 0.000 1.004 154 E CA 1.315 57.732 56.400 0.028 0.000 0.805 154 E CB -0.226 29.500 29.700 0.043 0.000 0.744 154 E HN 0.716 nan 8.360 nan 0.000 0.451 155 Q N 0.731 120.548 119.800 0.027 0.000 2.050 155 Q HA -0.228 4.140 4.340 0.048 0.000 0.202 155 Q C 2.159 178.173 176.000 0.025 0.000 0.980 155 Q CA 1.432 57.242 55.803 0.011 0.000 0.840 155 Q CB 0.031 28.758 28.738 -0.017 0.000 0.898 155 Q HN 0.268 nan 8.270 nan 0.000 0.424 156 Q N 0.500 120.311 119.800 0.019 0.000 2.030 156 Q HA -0.178 4.191 4.340 0.048 0.000 0.204 156 Q C 2.193 178.239 176.000 0.077 0.000 0.986 156 Q CA 1.752 57.584 55.803 0.048 0.000 0.843 156 Q CB -0.487 28.264 28.738 0.023 0.000 0.904 156 Q HN 0.400 nan 8.270 nan 0.000 0.420 157 R N 0.309 120.812 120.500 0.004 0.000 2.091 157 R HA -0.138 4.231 4.340 0.048 0.000 0.238 157 R C 2.158 178.434 176.300 -0.040 0.000 1.136 157 R CA 1.445 57.524 56.100 -0.035 0.000 0.959 157 R CB -0.269 29.985 30.300 -0.076 0.000 0.856 157 R HN 0.224 nan 8.270 nan 0.000 0.437 158 A N 0.151 122.967 122.820 -0.006 0.000 1.917 158 A HA -0.250 4.099 4.320 0.048 0.000 0.219 158 A C 2.045 179.653 177.584 0.040 0.000 1.182 158 A CA 1.607 53.643 52.037 -0.002 0.000 0.633 158 A CB -0.949 18.062 19.000 0.019 0.000 0.819 158 A HN 0.668 nan 8.150 nan 0.000 0.448 159 Y N 0.442 120.736 120.300 -0.011 0.000 2.109 159 Y HA -0.100 4.478 4.550 0.046 0.000 0.285 159 Y C 1.967 177.916 175.900 0.081 0.000 1.131 159 Y CA 1.748 59.868 58.100 0.033 0.000 1.121 159 Y CB -0.515 37.955 38.460 0.016 0.000 0.987 159 Y HN 0.184 nan 8.280 nan 0.000 0.495 160 L N 0.199 121.378 121.223 -0.074 0.000 2.081 160 L HA -0.241 4.128 4.340 0.048 0.000 0.212 160 L C 2.081 178.906 176.870 -0.075 0.000 1.080 160 L CA 2.008 56.810 54.840 -0.062 0.000 0.754 160 L CB -0.513 41.651 42.059 0.175 0.000 0.893 160 L HN 0.350 nan 8.230 nan 0.000 0.433 161 E N -0.934 119.108 120.200 -0.264 0.000 2.447 161 E HA 0.028 4.406 4.350 0.048 0.000 0.195 161 E C 1.645 178.092 176.600 -0.254 0.000 1.028 161 E CA 0.392 56.479 56.400 -0.521 0.000 0.876 161 E CB 0.331 29.639 29.700 -0.652 0.000 0.885 161 E HN 0.522 nan 8.360 nan 0.000 0.500 162 G N 0.722 109.426 108.800 -0.160 0.000 2.601 162 G HA2 -0.029 3.959 3.960 0.048 0.000 0.214 162 G HA3 -0.029 3.959 3.960 0.048 0.000 0.214 162 G C 1.139 176.020 174.900 -0.033 0.000 2.067 162 G CA -0.249 44.804 45.100 -0.078 0.000 0.774 162 G HN -0.073 nan 8.290 nan 0.000 0.729 163 R N -0.729 119.792 120.500 0.035 0.000 2.139 163 R HA -0.101 4.268 4.340 0.048 0.000 0.243 163 R C 2.522 178.909 176.300 0.144 0.000 1.145 163 R CA 1.252 57.474 56.100 0.203 0.000 0.976 163 R CB -0.782 29.749 30.300 0.385 0.000 0.866 163 R HN 0.406 nan 8.270 nan 0.000 0.449 164 c N 0.258 118.677 118.600 -0.302 0.000 2.432 164 c HA -0.088 4.511 4.570 0.048 0.000 0.277 164 c C 2.686 176.823 174.090 0.079 0.000 1.249 164 c CA 1.151 57.335 56.329 -0.242 0.000 1.725 164 c CB -0.739 41.462 42.510 -0.514 0.000 2.028 164 c HN 0.481 nan 8.230 nan 0.000 0.477 165 V N -0.567 119.384 119.914 0.063 0.000 2.591 165 V HA -0.070 4.079 4.120 0.048 0.000 0.249 165 V C 2.340 178.453 176.094 0.033 0.000 1.053 165 V CA 2.275 64.636 62.300 0.102 0.000 1.068 165 V CB -1.071 30.847 31.823 0.158 0.000 0.689 165 V HN 0.714 nan 8.190 nan 0.000 0.462 166 E N -0.128 120.072 120.200 -0.000 0.000 2.051 166 E HA -0.251 4.128 4.350 0.048 0.000 0.192 166 E C 1.882 178.329 176.600 -0.254 0.000 0.991 166 E CA 2.169 58.494 56.400 -0.126 0.000 0.799 166 E CB -0.295 29.321 29.700 -0.139 0.000 0.748 166 E HN 0.769 nan 8.360 nan 0.000 0.449 167 W N 1.084 122.311 121.300 -0.122 0.000 2.436 167 W HA 0.007 4.696 4.660 0.049 0.000 0.284 167 W C 2.288 178.543 176.519 -0.439 0.000 1.225 167 W CA 0.300 57.449 57.345 -0.327 0.000 1.271 167 W CB -0.243 29.101 29.460 -0.192 0.000 1.114 167 W HN 0.161 nan 8.180 nan 0.000 0.559 168 L N 0.612 121.874 121.223 0.066 0.000 2.017 168 L HA -0.224 4.145 4.340 0.048 0.000 0.208 168 L C 2.486 179.335 176.870 -0.034 0.000 1.073 168 L CA 1.716 56.622 54.840 0.109 0.000 0.745 168 L CB -0.399 41.751 42.059 0.152 0.000 0.894 168 L HN -0.021 nan 8.230 nan 0.000 0.432 169 R N -0.699 119.752 120.500 -0.082 0.000 2.081 169 R HA -0.211 4.158 4.340 0.048 0.000 0.235 169 R C 2.369 178.555 176.300 -0.190 0.000 1.131 169 R CA 1.446 57.473 56.100 -0.123 0.000 0.960 169 R CB -0.377 29.858 30.300 -0.109 0.000 0.856 169 R HN 0.381 nan 8.270 nan 0.000 0.436 170 R N 0.082 120.410 120.500 -0.287 0.000 2.073 170 R HA -0.176 4.192 4.340 0.048 0.000 0.234 170 R C 1.907 178.086 176.300 -0.202 0.000 1.134 170 R CA 1.617 57.519 56.100 -0.331 0.000 0.952 170 R CB -0.194 29.753 30.300 -0.590 0.000 0.850 170 R HN 0.190 nan 8.270 nan 0.000 0.433 171 Y N 0.802 121.042 120.300 -0.100 0.000 2.181 171 Y HA -0.161 4.418 4.550 0.048 0.000 0.288 171 Y C 2.143 177.741 175.900 -0.504 0.000 1.146 171 Y CA 0.906 58.856 58.100 -0.250 0.000 1.164 171 Y CB -0.600 37.706 38.460 -0.255 0.000 0.982 171 Y HN 0.056 nan 8.280 nan 0.000 0.515 172 L N -0.387 120.691 121.223 -0.242 0.000 2.131 172 L HA -0.208 4.160 4.340 0.048 0.000 0.210 172 L C 2.407 179.103 176.870 -0.289 0.000 1.092 172 L CA 1.724 56.359 54.840 -0.341 0.000 0.759 172 L CB -0.355 41.506 42.059 -0.331 0.000 0.903 172 L HN 0.164 nan 8.230 nan 0.000 0.435 173 E N 0.664 120.736 120.200 -0.213 0.000 2.042 173 E HA -0.141 4.238 4.350 0.048 0.000 0.189 173 E C 1.787 178.302 176.600 -0.142 0.000 0.974 173 E CA 1.358 57.662 56.400 -0.160 0.000 0.806 173 E CB -0.120 29.501 29.700 -0.132 0.000 0.769 173 E HN 0.388 nan 8.360 nan 0.000 0.451 174 N N -0.700 117.931 118.700 -0.115 0.000 2.205 174 N HA -0.097 4.672 4.740 0.048 0.000 0.186 174 N C 0.868 176.333 175.510 -0.075 0.000 1.015 174 N CA 0.935 53.967 53.050 -0.030 0.000 0.862 174 N CB -0.062 38.492 38.487 0.112 0.000 0.986 174 N HN 0.213 nan 8.380 nan 0.000 0.429 175 G N 1.049 109.638 108.800 -0.351 0.000 4.044 175 G HA2 0.051 4.040 3.960 0.048 0.000 0.297 175 G HA3 0.051 4.040 3.960 0.048 0.000 0.297 175 G C 0.972 175.612 174.900 -0.433 0.000 1.101 175 G CA -0.435 44.340 45.100 -0.542 0.000 0.884 175 G HN 0.248 nan 8.290 nan 0.000 0.538 176 K N 0.365 120.608 120.400 -0.261 0.000 2.074 176 K HA -0.146 4.203 4.320 0.048 0.000 0.209 176 K C 1.523 178.044 176.600 -0.132 0.000 1.048 176 K CA 1.641 57.813 56.287 -0.193 0.000 0.926 176 K CB -0.078 32.343 32.500 -0.130 0.000 0.713 176 K HN 0.163 nan 8.250 nan 0.000 0.444 177 E N 0.387 120.532 120.200 -0.092 0.000 2.265 177 E HA -0.082 4.296 4.350 0.048 0.000 0.196 177 E C 1.519 178.086 176.600 -0.055 0.000 0.996 177 E CA 1.641 58.010 56.400 -0.051 0.000 0.832 177 E CB -0.004 29.683 29.700 -0.022 0.000 0.756 177 E HN 0.442 nan 8.360 nan 0.000 0.491 178 T N -0.574 113.926 114.554 -0.090 0.000 3.042 178 T HA 0.195 4.573 4.350 0.048 0.000 0.245 178 T C 1.654 176.272 174.700 -0.135 0.000 1.029 178 T CA 0.083 62.133 62.100 -0.083 0.000 1.120 178 T CB 0.165 69.040 68.868 0.012 0.000 0.917 178 T HN 0.011 nan 8.240 nan 0.000 0.467 179 L N 0.579 121.685 121.223 -0.195 0.000 2.127 179 L HA 0.178 4.546 4.340 0.048 0.000 0.203 179 L C 1.151 178.019 176.870 -0.004 0.000 1.080 179 L CA 0.877 55.636 54.840 -0.135 0.000 0.768 179 L CB -0.233 41.632 42.059 -0.323 0.000 0.924 179 L HN 0.128 nan 8.230 nan 0.000 0.444 180 Q N 1.765 121.534 119.800 -0.051 0.000 2.835 180 Q HA 0.255 4.624 4.340 0.048 0.000 0.235 180 Q C -0.827 175.217 176.000 0.074 0.000 1.313 180 Q CA -0.158 55.671 55.803 0.044 0.000 1.053 180 Q CB 0.287 29.012 28.738 -0.021 0.000 1.443 180 Q HN 0.331 nan 8.270 nan 0.000 0.576 181 R N -1.429 119.156 120.500 0.141 0.000 2.690 181 R HA 0.586 4.955 4.340 0.048 0.000 0.269 181 R C -1.260 175.199 176.300 0.266 0.000 1.037 181 R CA -0.876 55.307 56.100 0.138 0.000 0.877 181 R CB 0.633 30.964 30.300 0.051 0.000 1.255 181 R HN 0.132 nan 8.270 nan 0.000 0.467 182 T N -1.389 113.317 114.554 0.253 0.000 3.011 182 T HA 0.451 4.830 4.350 0.048 0.000 0.303 182 T C -1.242 173.642 174.700 0.308 0.000 0.997 182 T CA -0.966 61.352 62.100 0.363 0.000 1.007 182 T CB 1.394 70.434 68.868 0.287 0.000 1.017 182 T HN 0.493 nan 8.240 nan 0.000 0.443 183 D N 6.011 126.632 120.400 0.368 0.000 2.317 183 D HA 0.339 5.008 4.640 0.048 0.000 0.234 183 D C -2.101 174.302 176.300 0.173 0.000 1.112 183 D CA -1.321 52.821 54.000 0.237 0.000 0.840 183 D CB 2.011 42.942 40.800 0.217 0.000 1.078 183 D HN 0.417 nan 8.370 nan 0.000 0.486 184 P HA 0.162 nan 4.420 nan 0.000 0.272 184 P C -2.604 174.658 177.300 -0.063 0.000 1.223 184 P CA -1.249 61.818 63.100 -0.056 0.000 0.784 184 P CB 0.374 32.094 31.700 0.034 0.000 0.923 185 P HA 0.241 nan 4.420 nan 0.000 0.275 185 P C -0.659 176.693 177.300 0.087 0.000 1.228 185 P CA -0.141 62.983 63.100 0.041 0.000 0.786 185 P CB 0.821 32.455 31.700 -0.111 0.000 0.927 186 K N 1.169 121.666 120.400 0.163 0.000 2.213 186 K HA 0.462 4.811 4.320 0.048 0.000 0.270 186 K C 0.287 177.017 176.600 0.218 0.000 1.002 186 K CA -0.372 56.004 56.287 0.148 0.000 0.868 186 K CB 1.034 33.610 32.500 0.126 0.000 1.093 186 K HN 0.487 nan 8.250 nan 0.000 0.454 187 T N 0.146 114.818 114.554 0.197 0.000 2.887 187 T HA 0.534 4.913 4.350 0.048 0.000 0.288 187 T C -0.658 174.233 174.700 0.318 0.000 1.021 187 T CA -0.903 61.346 62.100 0.247 0.000 1.000 187 T CB 1.332 70.276 68.868 0.127 0.000 1.034 187 T HN 0.772 nan 8.240 nan 0.000 0.467 188 H N 0.817 120.012 119.070 0.209 0.000 2.981 188 H HA 0.578 5.163 4.556 0.048 0.000 0.327 188 H C -1.874 173.655 175.328 0.335 0.000 1.342 188 H CA -1.371 54.807 56.048 0.218 0.000 1.123 188 H CB 1.279 31.137 29.762 0.160 0.000 1.851 188 H HN 0.669 nan 8.280 nan 0.000 0.531 189 M N 1.116 120.913 119.600 0.328 0.000 2.598 189 M HA 0.392 4.901 4.480 0.048 0.000 0.317 189 M C -0.151 176.414 176.300 0.443 0.000 1.179 189 M CA -0.687 54.827 55.300 0.357 0.000 0.936 189 M CB 2.628 35.530 32.600 0.503 0.000 1.713 189 M HN 0.755 nan 8.290 nan 0.000 0.460 190 T N 0.168 114.916 114.554 0.322 0.000 2.930 190 T HA 0.466 4.845 4.350 0.048 0.000 0.290 190 T C -1.721 172.994 174.700 0.025 0.000 1.052 190 T CA -0.435 61.838 62.100 0.289 0.000 1.017 190 T CB 1.257 70.375 68.868 0.417 0.000 1.137 190 T HN 0.686 nan 8.240 nan 0.000 0.511 191 H N 1.791 120.756 119.070 -0.175 0.000 2.877 191 H HA 0.397 4.982 4.556 0.048 0.000 0.347 191 H C -1.631 173.536 175.328 -0.268 0.000 1.042 191 H CA -0.403 55.403 56.048 -0.404 0.000 1.276 191 H CB 0.960 30.210 29.762 -0.853 0.000 1.681 191 H HN 0.758 nan 8.280 nan 0.000 0.521 192 H N 5.452 124.358 119.070 -0.273 0.000 2.991 192 H HA 0.258 4.843 4.556 0.049 0.000 0.304 192 H C -2.436 172.793 175.328 -0.166 0.000 1.040 192 H CA -1.597 54.380 56.048 -0.119 0.000 1.410 192 H CB 1.706 31.382 29.762 -0.144 0.000 1.529 192 H HN 0.403 nan 8.280 nan 0.000 0.509 193 P HA 0.048 nan 4.420 nan 0.000 0.271 193 P C 0.522 177.812 177.300 -0.016 0.000 1.226 193 P CA 0.133 63.238 63.100 0.007 0.000 0.765 193 P CB 1.241 32.979 31.700 0.064 0.000 0.835 194 I N 1.377 121.915 120.570 -0.053 0.000 2.852 194 I HA -0.063 4.135 4.170 0.048 0.000 0.264 194 I C 1.330 177.427 176.117 -0.034 0.000 1.179 194 I CA 0.849 62.122 61.300 -0.046 0.000 1.480 194 I CB -0.101 37.858 38.000 -0.068 0.000 1.111 194 I HN 0.472 nan 8.210 nan 0.000 0.441 195 S N -0.743 114.933 115.700 -0.039 0.000 2.694 195 S HA 0.095 4.593 4.470 0.048 0.000 0.273 195 S C -0.146 174.401 174.600 -0.089 0.000 1.180 195 S CA -0.407 57.761 58.200 -0.054 0.000 0.864 195 S CB 0.817 63.996 63.200 -0.037 0.000 1.198 195 S HN 0.227 nan 8.310 nan 0.000 0.499 196 D N -0.324 119.961 120.400 -0.193 0.000 2.349 196 D HA -0.014 4.655 4.640 0.048 0.000 0.224 196 D C 0.482 176.575 176.300 -0.345 0.000 1.029 196 D CA 0.649 54.480 54.000 -0.280 0.000 0.879 196 D CB -0.362 40.214 40.800 -0.374 0.000 0.906 196 D HN 0.608 nan 8.370 nan 0.000 0.528 197 H N -0.164 118.902 119.070 -0.007 0.000 3.170 197 H HA 0.412 4.997 4.556 0.048 0.000 0.264 197 H C -0.052 175.259 175.328 -0.029 0.000 1.113 197 H CA -0.092 55.949 56.048 -0.011 0.000 1.194 197 H CB 1.459 31.214 29.762 -0.011 0.000 1.553 197 H HN 0.268 nan 8.280 nan 0.000 0.538 198 E N 0.069 120.294 120.200 0.042 0.000 2.390 198 E HA 0.728 5.106 4.350 0.048 0.000 0.277 198 E C -1.205 175.341 176.600 -0.091 0.000 0.939 198 E CA -0.914 55.466 56.400 -0.033 0.000 0.769 198 E CB 3.289 32.964 29.700 -0.040 0.000 1.251 198 E HN 0.176 nan 8.360 nan 0.000 0.450 199 A N 1.052 123.757 122.820 -0.192 0.000 2.572 199 A HA 0.649 4.998 4.320 0.048 0.000 0.295 199 A C -0.991 176.318 177.584 -0.459 0.000 1.072 199 A CA -0.602 51.244 52.037 -0.318 0.000 0.691 199 A CB 2.032 20.784 19.000 -0.413 0.000 1.291 199 A HN 0.381 nan 8.150 nan 0.000 0.404 200 T N 1.693 115.971 114.554 -0.460 0.000 2.795 200 T HA 0.526 4.905 4.350 0.048 0.000 0.282 200 T C -0.914 173.437 174.700 -0.582 0.000 0.980 200 T CA -0.033 61.794 62.100 -0.455 0.000 1.012 200 T CB 0.540 69.216 68.868 -0.321 0.000 0.936 200 T HN 0.393 nan 8.240 nan 0.000 0.457 201 L N 4.111 124.956 121.223 -0.631 0.000 2.298 201 L HA 0.521 4.890 4.340 0.048 0.000 0.284 201 L C 0.053 176.762 176.870 -0.267 0.000 1.013 201 L CA -0.337 54.150 54.840 -0.588 0.000 0.824 201 L CB 1.064 42.589 42.059 -0.890 0.000 1.221 201 L HN 0.500 nan 8.230 nan 0.000 0.418 202 R N 3.736 124.203 120.500 -0.055 0.000 2.437 202 R HA 0.491 4.859 4.340 0.048 0.000 0.310 202 R C -1.291 175.092 176.300 0.138 0.000 0.955 202 R CA -0.443 55.654 56.100 -0.004 0.000 0.851 202 R CB 1.275 31.323 30.300 -0.419 0.000 1.161 202 R HN 0.696 nan 8.270 nan 0.000 0.446 203 c N 6.483 125.202 118.600 0.198 0.000 2.285 203 c HA 0.541 5.140 4.570 0.048 0.000 0.335 203 c C -0.869 173.177 174.090 -0.074 0.000 1.267 203 c CA -0.624 55.709 56.329 0.007 0.000 1.762 203 c CB -0.552 41.773 42.510 -0.308 0.000 2.365 203 c HN 0.889 nan 8.230 nan 0.000 0.527 204 W N 3.931 125.183 121.300 -0.081 0.000 2.512 204 W HA 0.627 5.316 4.660 0.048 0.000 0.335 204 W C -0.046 176.525 176.519 0.087 0.000 1.088 204 W CA -0.441 56.904 57.345 0.001 0.000 1.236 204 W CB 1.453 30.772 29.460 -0.235 0.000 1.307 204 W HN 0.884 nan 8.180 nan 0.000 0.567 205 A N 3.833 126.954 122.820 0.500 0.000 2.411 205 A HA 0.809 5.158 4.320 0.048 0.000 0.285 205 A C -1.465 176.502 177.584 0.638 0.000 1.129 205 A CA -0.538 51.755 52.037 0.426 0.000 0.736 205 A CB 0.423 19.554 19.000 0.219 0.000 1.186 205 A HN 0.655 nan 8.150 nan 0.000 0.445 206 L N 1.109 122.642 121.223 0.517 0.000 2.333 206 L HA 0.763 5.132 4.340 0.048 0.000 0.263 206 L C 1.216 178.255 176.870 0.282 0.000 1.014 206 L CA -0.501 54.567 54.840 0.380 0.000 0.820 206 L CB 1.915 44.133 42.059 0.265 0.000 1.352 206 L HN 1.187 nan 8.230 nan 0.000 0.421 207 G N 1.633 110.494 108.800 0.101 0.000 2.395 207 G HA2 -0.295 3.694 3.960 0.048 0.000 0.300 207 G HA3 -0.295 3.694 3.960 0.048 0.000 0.300 207 G C -0.442 174.535 174.900 0.129 0.000 0.998 207 G CA 0.742 45.872 45.100 0.049 0.000 1.046 207 G HN 0.518 nan 8.290 nan 0.000 0.513 208 F N -1.642 118.405 119.950 0.161 0.000 2.523 208 F HA 0.891 5.446 4.527 0.046 0.000 0.329 208 F C -0.439 175.625 175.800 0.441 0.000 1.061 208 F CA -3.091 54.992 58.000 0.137 0.000 0.967 208 F CB 1.474 40.401 39.000 -0.122 0.000 1.218 208 F HN 0.211 nan 8.300 nan 0.000 0.480 209 Y N 1.884 122.535 120.300 0.585 0.000 2.480 209 Y HA 0.531 5.111 4.550 0.049 0.000 0.329 209 Y C -3.087 173.136 175.900 0.539 0.000 1.127 209 Y CA -2.558 55.887 58.100 0.576 0.000 1.037 209 Y CB 2.218 40.898 38.460 0.368 0.000 1.320 209 Y HN 0.452 nan 8.280 nan 0.000 0.446 210 P HA 0.185 nan 4.420 nan 0.000 0.274 210 P C -0.172 177.121 177.300 -0.012 0.000 1.264 210 P CA 0.994 63.769 63.100 -0.542 0.000 0.795 210 P CB 0.714 32.142 31.700 -0.453 0.000 1.064 211 A N -0.879 121.689 122.820 -0.421 0.000 1.968 211 A HA -0.080 4.269 4.320 0.048 0.000 0.217 211 A C 1.066 178.639 177.584 -0.018 0.000 1.169 211 A CA 0.963 52.701 52.037 -0.498 0.000 0.638 211 A CB -0.879 17.195 19.000 -1.542 0.000 0.812 211 A HN 0.455 nan 8.150 nan 0.000 0.446 212 E N 0.422 120.523 120.200 -0.165 0.000 2.493 212 E HA 0.277 4.655 4.350 0.048 0.000 0.255 212 E C -0.870 175.642 176.600 -0.146 0.000 0.999 212 E CA 0.459 56.767 56.400 -0.153 0.000 0.934 212 E CB 0.133 29.716 29.700 -0.195 0.000 0.940 212 E HN 0.511 nan 8.360 nan 0.000 0.473 213 I N 2.204 122.697 120.570 -0.128 0.000 3.181 213 I HA 0.288 4.487 4.170 0.048 0.000 0.311 213 I C -1.210 174.824 176.117 -0.140 0.000 1.287 213 I CA -0.426 60.767 61.300 -0.178 0.000 0.958 213 I CB 2.519 40.282 38.000 -0.395 0.000 1.294 213 I HN 0.249 nan 8.210 nan 0.000 0.467 214 T N 5.278 119.753 114.554 -0.132 0.000 2.937 214 T HA 0.570 4.948 4.350 0.048 0.000 0.297 214 T C -1.028 173.614 174.700 -0.097 0.000 0.991 214 T CA -0.374 61.667 62.100 -0.098 0.000 0.990 214 T CB 1.228 70.050 68.868 -0.077 0.000 0.991 214 T HN 0.274 nan 8.240 nan 0.000 0.440 215 L N 3.841 125.009 121.223 -0.091 0.000 2.356 215 L HA 0.761 5.130 4.340 0.048 0.000 0.277 215 L C 0.105 176.925 176.870 -0.083 0.000 0.996 215 L CA -0.805 53.970 54.840 -0.108 0.000 0.822 215 L CB 2.033 44.022 42.059 -0.116 0.000 1.256 215 L HN 0.767 nan 8.230 nan 0.000 0.413 216 T N -2.149 112.349 114.554 -0.093 0.000 2.933 216 T HA 0.513 4.892 4.350 0.048 0.000 0.305 216 T C -1.375 173.321 174.700 -0.005 0.000 1.092 216 T CA -0.695 61.401 62.100 -0.007 0.000 1.008 216 T CB 1.300 70.183 68.868 0.026 0.000 1.102 216 T HN 0.382 nan 8.240 nan 0.000 0.469 217 W N 1.428 122.807 121.300 0.132 0.000 2.429 217 W HA 0.580 5.268 4.660 0.047 0.000 0.314 217 W C 0.314 176.933 176.519 0.166 0.000 1.062 217 W CA -0.518 56.930 57.345 0.172 0.000 1.211 217 W CB 1.735 31.290 29.460 0.159 0.000 1.305 217 W HN 0.635 nan 8.180 nan 0.000 0.476 218 Q N 2.673 122.770 119.800 0.495 0.000 2.345 218 Q HA 0.510 4.879 4.340 0.048 0.000 0.268 218 Q C -0.561 175.534 176.000 0.158 0.000 1.054 218 Q CA -1.205 54.767 55.803 0.283 0.000 0.835 218 Q CB 2.714 31.621 28.738 0.282 0.000 1.339 218 Q HN 0.309 nan 8.270 nan 0.000 0.447 219 R N 2.014 122.481 120.500 -0.054 0.000 2.439 219 R HA 0.133 4.502 4.340 0.048 0.000 0.310 219 R C -1.102 175.097 176.300 -0.168 0.000 0.955 219 R CA -0.143 55.746 56.100 -0.352 0.000 0.853 219 R CB 0.731 30.689 30.300 -0.569 0.000 1.171 219 R HN 0.735 nan 8.270 nan 0.000 0.449 220 D N 3.504 123.830 120.400 -0.123 0.000 2.751 220 D HA -0.206 4.463 4.640 0.048 0.000 0.233 220 D C 0.859 177.152 176.300 -0.010 0.000 1.149 220 D CA 1.894 55.866 54.000 -0.046 0.000 0.682 220 D CB -0.875 39.892 40.800 -0.056 0.000 1.068 220 D HN 1.077 nan 8.370 nan 0.000 0.429 221 G N -0.812 108.003 108.800 0.024 0.000 2.267 221 G HA2 -0.351 3.638 3.960 0.048 0.000 0.257 221 G HA3 -0.351 3.638 3.960 0.048 0.000 0.257 221 G C 0.095 174.999 174.900 0.006 0.000 0.998 221 G CA 0.433 45.553 45.100 0.035 0.000 0.620 221 G HN 0.441 nan 8.290 nan 0.000 0.529 222 E N 1.880 122.075 120.200 -0.009 0.000 2.257 222 E HA 0.205 4.584 4.350 0.048 0.000 0.278 222 E C -0.193 176.411 176.600 0.006 0.000 1.049 222 E CA -0.376 56.017 56.400 -0.013 0.000 0.876 222 E CB 0.893 30.578 29.700 -0.025 0.000 1.035 222 E HN 0.370 nan 8.360 nan 0.000 0.419 223 D N 2.387 122.790 120.400 0.005 0.000 2.458 223 D HA -0.072 4.597 4.640 0.048 0.000 0.243 223 D C 0.275 176.607 176.300 0.052 0.000 1.146 223 D CA 0.380 54.397 54.000 0.028 0.000 0.877 223 D CB 0.742 41.543 40.800 0.001 0.000 1.176 223 D HN 0.234 nan 8.370 nan 0.000 0.461 224 Q N 1.777 121.641 119.800 0.106 0.000 2.172 224 Q HA 0.063 4.432 4.340 0.048 0.000 0.217 224 Q C -0.157 175.907 176.000 0.107 0.000 0.832 224 Q CA -0.022 55.848 55.803 0.112 0.000 1.010 224 Q CB 0.403 29.244 28.738 0.172 0.000 1.133 224 Q HN 0.371 nan 8.270 nan 0.000 0.489 225 T N 2.437 117.045 114.554 0.089 0.000 2.833 225 T HA -0.007 4.372 4.350 0.048 0.000 0.254 225 T C 0.971 175.698 174.700 0.044 0.000 0.972 225 T CA 0.716 62.858 62.100 0.070 0.000 1.246 225 T CB 0.080 68.974 68.868 0.044 0.000 0.949 225 T HN 0.273 nan 8.240 nan 0.000 0.567 226 Q N 1.706 121.533 119.800 0.045 0.000 5.411 226 Q HA -0.078 4.291 4.340 0.048 0.000 0.264 226 Q C -0.086 175.928 176.000 0.022 0.000 0.915 226 Q CA 0.069 55.887 55.803 0.025 0.000 0.572 226 Q CB -0.281 28.468 28.738 0.019 0.000 0.762 226 Q HN 0.577 nan 8.270 nan 0.000 0.648 227 D N 0.926 121.345 120.400 0.031 0.000 2.379 227 D HA 0.071 4.740 4.640 0.048 0.000 0.208 227 D C 0.234 176.538 176.300 0.007 0.000 1.065 227 D CA 0.424 54.431 54.000 0.011 0.000 0.848 227 D CB 0.915 41.722 40.800 0.012 0.000 0.949 227 D HN 0.095 nan 8.370 nan 0.000 0.509 228 T N 0.701 115.287 114.554 0.053 0.000 2.832 228 T HA 0.099 4.478 4.350 0.048 0.000 0.296 228 T C -0.339 174.406 174.700 0.076 0.000 0.968 228 T CA -0.260 61.900 62.100 0.100 0.000 1.107 228 T CB 1.392 70.391 68.868 0.219 0.000 0.916 228 T HN -0.127 nan 8.240 nan 0.000 0.517 229 E N 4.222 124.478 120.200 0.093 0.000 2.175 229 E HA 0.468 4.847 4.350 0.048 0.000 0.278 229 E C -1.373 175.229 176.600 0.004 0.000 0.969 229 E CA -0.751 55.685 56.400 0.059 0.000 0.796 229 E CB 0.733 30.501 29.700 0.113 0.000 1.104 229 E HN 0.454 nan 8.360 nan 0.000 0.395 230 L N 4.290 125.425 121.223 -0.146 0.000 2.365 230 L HA 0.396 4.765 4.340 0.048 0.000 0.273 230 L C -0.265 176.309 176.870 -0.494 0.000 1.000 230 L CA -0.946 53.703 54.840 -0.317 0.000 0.819 230 L CB 1.604 43.556 42.059 -0.178 0.000 1.284 230 L HN 0.343 nan 8.230 nan 0.000 0.418 231 V N -1.519 117.896 119.914 -0.833 0.000 2.973 231 V HA 0.632 4.780 4.120 0.048 0.000 0.314 231 V C 0.107 175.964 176.094 -0.396 0.000 1.066 231 V CA -0.950 60.936 62.300 -0.689 0.000 1.021 231 V CB 1.441 32.661 31.823 -1.004 0.000 1.076 231 V HN 0.714 nan 8.190 nan 0.000 0.462 232 E N 1.380 121.433 120.200 -0.245 0.000 2.384 232 E HA 0.241 4.620 4.350 0.048 0.000 0.266 232 E C 0.134 176.679 176.600 -0.092 0.000 1.012 232 E CA 0.283 56.600 56.400 -0.138 0.000 0.901 232 E CB 0.454 30.101 29.700 -0.089 0.000 0.967 232 E HN 0.903 nan 8.360 nan 0.000 0.435 233 T N 5.323 119.853 114.554 -0.039 0.000 2.933 233 T HA 0.101 4.480 4.350 0.048 0.000 0.306 233 T C 0.094 174.851 174.700 0.096 0.000 1.045 233 T CA 0.325 62.462 62.100 0.062 0.000 1.143 233 T CB 0.054 68.960 68.868 0.063 0.000 1.003 233 T HN 0.455 nan 8.240 nan 0.000 0.540 234 R N 2.953 123.555 120.500 0.170 0.000 2.795 234 R HA 0.613 4.982 4.340 0.048 0.000 0.275 234 R C -3.309 173.127 176.300 0.227 0.000 0.981 234 R CA -2.423 53.784 56.100 0.179 0.000 0.917 234 R CB 1.653 32.028 30.300 0.125 0.000 1.202 234 R HN 0.287 nan 8.270 nan 0.000 0.469 235 P HA 0.154 nan 4.420 nan 0.000 0.290 235 P C -0.170 177.067 177.300 -0.105 0.000 1.276 235 P CA -0.359 62.679 63.100 -0.103 0.000 0.808 235 P CB 1.893 33.534 31.700 -0.098 0.000 0.966 236 A N 2.885 125.594 122.820 -0.186 0.000 2.167 236 A HA 0.318 4.667 4.320 0.048 0.000 0.214 236 A C 1.631 179.156 177.584 -0.099 0.000 1.151 236 A CA 1.179 53.154 52.037 -0.103 0.000 0.735 236 A CB -1.240 17.696 19.000 -0.106 0.000 0.802 236 A HN 0.710 nan 8.150 nan 0.000 0.467 237 G N 0.047 108.763 108.800 -0.140 0.000 2.194 237 G HA2 -0.266 3.723 3.960 0.048 0.000 0.236 237 G HA3 -0.266 3.723 3.960 0.048 0.000 0.236 237 G C 0.263 175.101 174.900 -0.104 0.000 0.987 237 G CA 0.779 45.818 45.100 -0.101 0.000 0.635 237 G HN 0.841 nan 8.290 nan 0.000 0.520 238 D N -0.705 119.618 120.400 -0.129 0.000 2.479 238 D HA 0.455 5.124 4.640 0.048 0.000 0.218 238 D C 1.620 177.845 176.300 -0.125 0.000 1.177 238 D CA 0.507 54.445 54.000 -0.104 0.000 0.830 238 D CB -0.201 40.550 40.800 -0.081 0.000 1.014 238 D HN 1.535 nan 8.370 nan 0.000 0.503 239 G N -0.037 108.651 108.800 -0.188 0.000 2.176 239 G HA2 -0.227 3.762 3.960 0.048 0.000 0.232 239 G HA3 -0.227 3.762 3.960 0.048 0.000 0.232 239 G C 0.442 175.208 174.900 -0.225 0.000 0.986 239 G CA 0.328 45.321 45.100 -0.179 0.000 0.643 239 G HN 0.803 nan 8.290 nan 0.000 0.522 240 T N -1.531 112.833 114.554 -0.318 0.000 2.938 240 T HA 0.836 5.214 4.350 0.048 0.000 0.285 240 T C -0.257 174.050 174.700 -0.656 0.000 1.028 240 T CA -0.885 61.056 62.100 -0.265 0.000 1.005 240 T CB 2.388 71.190 68.868 -0.110 0.000 1.157 240 T HN 0.385 nan 8.240 nan 0.000 0.550 241 F N -0.316 119.368 119.950 -0.442 0.000 2.631 241 F HA 0.662 5.217 4.527 0.047 0.000 0.328 241 F C 0.387 175.652 175.800 -0.892 0.000 1.067 241 F CA -1.003 56.613 58.000 -0.641 0.000 0.969 241 F CB 2.264 40.859 39.000 -0.675 0.000 1.332 241 F HN 0.587 nan 8.300 nan 0.000 0.490 242 Q N 0.631 120.337 119.800 -0.158 0.000 2.544 242 Q HA 0.677 5.046 4.340 0.048 0.000 0.291 242 Q C -1.530 174.719 176.000 0.415 0.000 1.068 242 Q CA -1.381 54.548 55.803 0.210 0.000 0.785 242 Q CB 3.825 32.741 28.738 0.297 0.000 1.481 242 Q HN 0.513 nan 8.270 nan 0.000 0.430 243 K N 0.889 121.592 120.400 0.506 0.000 2.774 243 K HA 0.309 4.658 4.320 0.048 0.000 0.283 243 K C -2.133 174.566 176.600 0.164 0.000 1.050 243 K CA -0.515 55.912 56.287 0.233 0.000 0.872 243 K CB 1.601 34.236 32.500 0.225 0.000 1.434 243 K HN 0.792 nan 8.250 nan 0.000 0.372 244 W N 0.951 122.144 121.300 -0.177 0.000 3.083 244 W HA 0.821 5.513 4.660 0.053 0.000 0.333 244 W C -1.927 174.445 176.519 -0.246 0.000 1.217 244 W CA -1.006 56.099 57.345 -0.400 0.000 1.170 244 W CB 1.420 30.210 29.460 -1.115 0.000 1.437 244 W HN 0.690 nan 8.180 nan 0.000 0.557 245 A N 1.303 124.304 122.820 0.302 0.000 2.393 245 A HA 0.883 5.232 4.320 0.048 0.000 0.306 245 A C -1.286 176.693 177.584 0.658 0.000 1.050 245 A CA -0.467 51.785 52.037 0.358 0.000 0.724 245 A CB 1.374 20.489 19.000 0.193 0.000 1.248 245 A HN 1.283 nan 8.150 nan 0.000 0.424 246 A N 0.689 123.837 122.820 0.545 0.000 2.384 246 A HA 0.914 5.263 4.320 0.048 0.000 0.312 246 A C -1.003 176.527 177.584 -0.091 0.000 1.113 246 A CA -0.631 51.539 52.037 0.222 0.000 0.779 246 A CB 1.731 20.776 19.000 0.075 0.000 1.307 246 A HN 2.176 nan 8.150 nan 0.000 0.436 247 V N 1.120 120.753 119.914 -0.467 0.000 2.891 247 V HA 0.538 4.686 4.120 0.048 0.000 0.304 247 V C -1.373 174.399 176.094 -0.538 0.000 1.171 247 V CA -0.458 61.518 62.300 -0.541 0.000 0.943 247 V CB 2.144 33.440 31.823 -0.878 0.000 1.037 247 V HN 0.854 nan 8.190 nan 0.000 0.427 248 V N 7.052 126.748 119.914 -0.362 0.000 2.385 248 V HA 0.542 4.690 4.120 0.048 0.000 0.269 248 V C 0.105 175.988 176.094 -0.351 0.000 1.043 248 V CA 0.061 62.165 62.300 -0.328 0.000 0.906 248 V CB 1.322 33.029 31.823 -0.194 0.000 0.995 248 V HN 0.945 nan 8.190 nan 0.000 0.467 249 V N 4.192 123.834 119.914 -0.454 0.000 2.769 249 V HA 0.752 4.901 4.120 0.048 0.000 0.312 249 V C -2.779 173.183 176.094 -0.220 0.000 1.061 249 V CA -2.973 59.071 62.300 -0.427 0.000 0.931 249 V CB 2.000 33.269 31.823 -0.924 0.000 1.010 249 V HN 0.631 nan 8.190 nan 0.000 0.433 250 P HA 0.181 nan 4.420 nan 0.000 0.265 250 P C -0.122 177.178 177.300 0.000 0.000 1.193 250 P CA 0.378 63.470 63.100 -0.014 0.000 0.765 250 P CB 0.404 32.122 31.700 0.031 0.000 0.823 251 S N 2.492 118.212 115.700 0.033 0.000 2.546 251 S HA 0.296 4.794 4.470 0.048 0.000 0.290 251 S C 1.532 176.184 174.600 0.086 0.000 1.262 251 S CA 1.101 59.338 58.200 0.062 0.000 1.083 251 S CB -0.739 62.512 63.200 0.085 0.000 0.859 251 S HN 0.905 nan 8.310 nan 0.000 0.495 252 G N 3.000 111.864 108.800 0.106 0.000 2.179 252 G HA2 -0.172 3.817 3.960 0.048 0.000 0.220 252 G HA3 -0.172 3.817 3.960 0.048 0.000 0.220 252 G C 0.359 175.339 174.900 0.134 0.000 0.990 252 G CA -0.115 45.056 45.100 0.118 0.000 0.646 252 G HN 0.614 nan 8.290 nan 0.000 0.517 253 E N 0.695 120.980 120.200 0.141 0.000 2.498 253 E HA 0.078 4.457 4.350 0.048 0.000 0.203 253 E C 1.996 178.790 176.600 0.322 0.000 1.013 253 E CA 0.520 57.046 56.400 0.209 0.000 0.927 253 E CB 0.113 29.953 29.700 0.233 0.000 1.012 253 E HN 0.775 nan 8.360 nan 0.000 0.482 254 E N 0.726 121.066 120.200 0.234 0.000 2.209 254 E HA -0.242 4.137 4.350 0.048 0.000 0.196 254 E C 1.445 178.324 176.600 0.464 0.000 0.993 254 E CA 0.878 57.439 56.400 0.269 0.000 0.819 254 E CB -0.076 29.742 29.700 0.197 0.000 0.745 254 E HN 0.073 nan 8.360 nan 0.000 0.477 255 Q N 0.910 120.937 119.800 0.378 0.000 2.291 255 Q HA -0.023 4.346 4.340 0.048 0.000 0.206 255 Q C 1.688 177.844 176.000 0.260 0.000 0.976 255 Q CA 1.119 57.102 55.803 0.299 0.000 0.875 255 Q CB -0.087 28.768 28.738 0.194 0.000 0.927 255 Q HN 0.316 nan 8.270 nan 0.000 0.450 256 R N -1.493 119.166 120.500 0.265 0.000 2.310 256 R HA 0.062 4.431 4.340 0.048 0.000 0.202 256 R C -0.383 175.926 176.300 0.014 0.000 0.933 256 R CA 0.003 56.163 56.100 0.099 0.000 1.054 256 R CB 0.354 30.645 30.300 -0.015 0.000 0.985 256 R HN 0.122 nan 8.270 nan 0.000 0.489 257 Y N -0.019 120.397 120.300 0.194 0.000 2.323 257 Y HA 0.298 4.877 4.550 0.048 0.000 0.331 257 Y C 0.421 176.561 175.900 0.400 0.000 1.092 257 Y CA -0.379 57.893 58.100 0.287 0.000 1.150 257 Y CB 1.890 40.463 38.460 0.189 0.000 1.200 257 Y HN -0.248 nan 8.280 nan 0.000 0.472 258 T N 2.519 117.377 114.554 0.506 0.000 2.886 258 T HA 0.306 4.684 4.350 0.048 0.000 0.292 258 T C -1.288 173.389 174.700 -0.039 0.000 1.012 258 T CA -0.585 61.635 62.100 0.199 0.000 0.982 258 T CB 1.106 69.993 68.868 0.031 0.000 1.018 258 T HN 0.768 nan 8.240 nan 0.000 0.451 259 c N 4.458 122.777 118.600 -0.468 0.000 2.295 259 c HA 0.689 5.287 4.570 0.048 0.000 0.331 259 c C -0.638 173.100 174.090 -0.587 0.000 1.280 259 c CA -0.436 55.436 56.329 -0.762 0.000 1.746 259 c CB -1.262 40.639 42.510 -1.016 0.000 2.328 259 c HN 0.979 nan 8.230 nan 0.000 0.521 260 H N 3.034 121.958 119.070 -0.243 0.000 2.489 260 H HA 0.625 5.209 4.556 0.048 0.000 0.343 260 H C -0.449 174.792 175.328 -0.146 0.000 1.086 260 H CA -0.420 55.546 56.048 -0.138 0.000 1.198 260 H CB 1.507 31.220 29.762 -0.082 0.000 1.490 260 H HN 0.490 nan 8.280 nan 0.000 0.504 261 V N 3.615 123.517 119.914 -0.021 0.000 2.495 261 V HA 0.331 4.480 4.120 0.048 0.000 0.298 261 V C -0.376 175.704 176.094 -0.023 0.000 1.031 261 V CA -0.822 61.446 62.300 -0.054 0.000 0.871 261 V CB 1.612 33.389 31.823 -0.076 0.000 0.988 261 V HN 0.753 nan 8.190 nan 0.000 0.432 262 Q N 3.869 123.646 119.800 -0.038 0.000 2.330 262 Q HA 0.561 4.929 4.340 0.048 0.000 0.269 262 Q C -1.259 174.737 176.000 -0.006 0.000 1.022 262 Q CA -0.547 55.245 55.803 -0.020 0.000 0.796 262 Q CB 2.585 31.301 28.738 -0.036 0.000 1.271 262 Q HN 0.826 nan 8.270 nan 0.000 0.450 263 H N 1.292 120.303 119.070 -0.099 0.000 3.046 263 H HA 0.038 4.623 4.556 0.048 0.000 0.363 263 H C 0.006 175.307 175.328 -0.046 0.000 1.203 263 H CA -0.166 55.820 56.048 -0.104 0.000 1.169 263 H CB 2.083 31.762 29.762 -0.138 0.000 1.851 263 H HN 0.907 nan 8.280 nan 0.000 0.546 264 E N 2.468 122.444 120.200 -0.374 0.000 2.160 264 E HA -0.122 4.257 4.350 0.048 0.000 0.195 264 E C 1.322 177.971 176.600 0.082 0.000 0.991 264 E CA 1.557 57.864 56.400 -0.154 0.000 0.810 264 E CB -0.213 29.345 29.700 -0.237 0.000 0.742 264 E HN 0.775 nan 8.360 nan 0.000 0.466 265 G N 1.956 111.009 108.800 0.422 0.000 2.484 265 G HA2 -0.155 3.834 3.960 0.048 0.000 0.215 265 G HA3 -0.155 3.834 3.960 0.048 0.000 0.215 265 G C 0.641 175.663 174.900 0.203 0.000 1.219 265 G CA 1.086 46.411 45.100 0.376 0.000 0.791 265 G HN 0.314 nan 8.290 nan 0.000 0.550 266 L N 1.129 122.462 121.223 0.183 0.000 2.540 266 L HA 0.263 4.631 4.340 0.048 0.000 0.276 266 L C -0.790 176.123 176.870 0.072 0.000 1.212 266 L CA -1.156 53.741 54.840 0.094 0.000 0.893 266 L CB -0.416 41.682 42.059 0.065 0.000 1.138 266 L HN 0.041 nan 8.230 nan 0.000 0.491 267 P HA -0.161 nan 4.420 nan 0.000 0.215 267 P C -0.305 177.014 177.300 0.032 0.000 1.157 267 P CA 1.523 64.646 63.100 0.040 0.000 0.868 267 P CB 0.097 31.818 31.700 0.034 0.000 0.788 268 K N -0.771 119.648 120.400 0.032 0.000 2.427 268 K HA 0.595 4.943 4.320 0.048 0.000 0.252 268 K C -3.144 173.474 176.600 0.029 0.000 0.931 268 K CA -2.778 53.525 56.287 0.027 0.000 0.793 268 K CB 1.523 34.037 32.500 0.024 0.000 1.211 268 K HN -0.287 nan 8.250 nan 0.000 0.426 269 P HA -0.084 nan 4.420 nan 0.000 0.260 269 P C -0.588 176.733 177.300 0.034 0.000 1.172 269 P CA 0.294 63.413 63.100 0.033 0.000 0.760 269 P CB 0.348 32.071 31.700 0.038 0.000 0.773 270 L N 2.735 123.969 121.223 0.017 0.000 2.468 270 L HA 0.453 4.822 4.340 0.048 0.000 0.254 270 L C 0.705 177.554 176.870 -0.035 0.000 1.171 270 L CA 0.120 54.958 54.840 -0.003 0.000 0.809 270 L CB 0.567 42.618 42.059 -0.013 0.000 1.155 270 L HN 0.287 nan 8.230 nan 0.000 0.473 271 T N 2.135 116.643 114.554 -0.076 0.000 3.143 271 T HA 0.497 4.876 4.350 0.048 0.000 0.312 271 T C -0.725 173.888 174.700 -0.145 0.000 0.986 271 T CA -0.474 61.510 62.100 -0.194 0.000 1.024 271 T CB 1.042 69.829 68.868 -0.135 0.000 1.030 271 T HN 0.240 nan 8.240 nan 0.000 0.448 272 L N 2.989 124.097 121.223 -0.192 0.000 2.346 272 L HA 0.700 5.069 4.340 0.048 0.000 0.276 272 L C 0.109 176.977 176.870 -0.004 0.000 1.006 272 L CA -0.984 53.815 54.840 -0.068 0.000 0.817 272 L CB 2.237 44.267 42.059 -0.048 0.000 1.272 272 L HN 0.382 nan 8.230 nan 0.000 0.421 273 R N 1.858 122.421 120.500 0.105 0.000 2.807 273 R HA 0.316 4.685 4.340 0.048 0.000 0.276 273 R C -0.662 175.838 176.300 0.333 0.000 0.979 273 R CA -0.557 55.672 56.100 0.215 0.000 0.928 273 R CB 2.276 32.662 30.300 0.143 0.000 1.191 273 R HN 0.692 nan 8.270 nan 0.000 0.471 274 W N 3.217 124.642 121.300 0.209 0.000 1.741 274 W HA 0.013 4.702 4.660 0.049 0.000 0.363 274 W C 0.305 176.899 176.519 0.126 0.000 1.564 274 W CA 0.903 58.362 57.345 0.191 0.000 1.688 274 W CB 0.355 29.944 29.460 0.216 0.000 1.382 274 W HN 0.863 nan 8.180 nan 0.000 0.725 275 E N 0.000 119.583 120.200 -1.028 0.000 2.725 275 E HA 0.000 4.379 4.350 0.048 0.000 0.291 275 E CA 0.000 55.922 56.400 -0.797 0.000 0.976 275 E CB 0.000 29.493 29.700 -0.344 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440