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 2c7u_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.681 174.900 -0.365 0.000 0.946 1 G CA 0.000 45.059 45.100 -0.068 0.000 0.502 2 S N 1.209 116.735 115.700 -0.289 0.000 2.558 2 S HA 0.431 4.901 4.470 0.000 0.000 0.288 2 S C 0.088 174.360 174.600 -0.546 0.000 1.318 2 S CA 0.092 58.116 58.200 -0.294 0.000 1.056 2 S CB 0.086 63.206 63.200 -0.134 0.000 0.853 2 S HN 0.402 nan 8.310 nan 0.000 0.505 3 H N 0.879 119.922 119.070 -0.045 0.000 2.906 3 H HA 0.738 5.294 4.556 0.000 0.000 0.337 3 H C -0.429 174.864 175.328 -0.058 0.000 1.257 3 H CA -0.574 55.426 56.048 -0.081 0.000 1.192 3 H CB 1.507 31.152 29.762 -0.195 0.000 1.912 3 H HN 0.719 nan 8.280 nan 0.000 0.573 4 S N 0.385 116.152 115.700 0.113 0.000 2.597 4 S HA 0.458 4.928 4.470 0.000 0.000 0.274 4 S C -1.483 173.180 174.600 0.105 0.000 1.132 4 S CA -0.941 57.308 58.200 0.081 0.000 0.835 4 S CB 1.998 65.226 63.200 0.047 0.000 1.092 4 S HN 0.628 nan 8.310 nan 0.000 0.457 5 M N 2.584 122.256 119.600 0.120 0.000 2.327 5 M HA 0.680 5.160 4.480 0.000 0.000 0.298 5 M C -1.638 174.716 176.300 0.089 0.000 1.065 5 M CA -0.372 55.019 55.300 0.151 0.000 0.916 5 M CB 1.584 34.309 32.600 0.209 0.000 1.630 5 M HN 0.815 nan 8.290 nan 0.000 0.442 6 R N 3.300 123.810 120.500 0.017 0.000 2.725 6 R HA 0.519 4.859 4.340 0.000 0.000 0.277 6 R C -2.065 174.048 176.300 -0.311 0.000 0.987 6 R CA -0.625 55.394 56.100 -0.135 0.000 0.901 6 R CB 1.855 32.063 30.300 -0.152 0.000 1.207 6 R HN 0.683 nan 8.270 nan 0.000 0.463 7 Y N 1.008 121.070 120.300 -0.396 0.000 2.376 7 Y HA 0.516 5.066 4.550 0.000 0.000 0.340 7 Y C -0.456 174.890 175.900 -0.923 0.000 0.965 7 Y CA -0.673 57.079 58.100 -0.580 0.000 1.078 7 Y CB 1.682 39.696 38.460 -0.743 0.000 1.193 7 Y HN 0.395 nan 8.280 nan 0.000 0.452 8 F N 3.706 123.295 119.950 -0.603 0.000 2.507 8 F HA 0.629 5.156 4.527 0.000 0.000 0.325 8 F C -1.133 174.154 175.800 -0.856 0.000 1.116 8 F CA -0.980 56.714 58.000 -0.510 0.000 0.930 8 F CB 1.304 40.175 39.000 -0.216 0.000 1.146 8 F HN 0.194 nan 8.300 nan 0.000 0.447 9 F N 0.567 120.538 119.950 0.035 0.000 2.529 9 F HA 0.675 5.202 4.527 0.000 0.000 0.320 9 F C -0.223 175.537 175.800 -0.067 0.000 1.118 9 F CA -0.887 57.012 58.000 -0.168 0.000 0.915 9 F CB 2.366 41.267 39.000 -0.165 0.000 1.161 9 F HN 0.231 nan 8.300 nan 0.000 0.445 10 T N 1.056 115.585 114.554 -0.042 0.000 2.886 10 T HA 0.588 4.938 4.350 0.000 0.000 0.292 10 T C -0.888 173.896 174.700 0.140 0.000 1.012 10 T CA -0.938 61.207 62.100 0.075 0.000 0.982 10 T CB 1.739 70.613 68.868 0.011 0.000 1.018 10 T HN 0.446 nan 8.240 nan 0.000 0.451 11 S N 1.987 117.863 115.700 0.294 0.000 2.756 11 S HA 0.502 4.972 4.470 0.000 0.000 0.303 11 S C -0.361 174.376 174.600 0.228 0.000 1.135 11 S CA -0.698 57.711 58.200 0.347 0.000 1.066 11 S CB 1.014 64.529 63.200 0.526 0.000 1.008 11 S HN 0.565 nan 8.310 nan 0.000 0.482 12 V N 3.398 123.414 119.914 0.170 0.000 2.350 12 V HA 0.447 4.567 4.120 0.000 0.000 0.276 12 V C 0.613 176.784 176.094 0.127 0.000 1.028 12 V CA -0.971 61.402 62.300 0.122 0.000 0.860 12 V CB 1.090 32.954 31.823 0.068 0.000 0.990 12 V HN 0.929 nan 8.190 nan 0.000 0.453 13 S N 4.951 120.731 115.700 0.135 0.000 2.549 13 S HA 0.323 4.793 4.470 0.000 0.000 0.286 13 S C 0.086 174.736 174.600 0.082 0.000 1.314 13 S CA -0.425 57.850 58.200 0.125 0.000 1.062 13 S CB 0.432 63.728 63.200 0.160 0.000 0.865 13 S HN 0.721 nan 8.310 nan 0.000 0.498 14 R N 2.789 123.333 120.500 0.074 0.000 2.505 14 R HA 0.340 4.681 4.340 0.000 0.000 0.284 14 R C -2.746 173.581 176.300 0.046 0.000 1.324 14 R CA -1.944 54.187 56.100 0.051 0.000 1.432 14 R CB 0.950 31.279 30.300 0.049 0.000 1.107 14 R HN 0.563 nan 8.270 nan 0.000 0.587 15 P HA 0.150 nan 4.420 nan 0.000 0.287 15 P C 0.381 177.698 177.300 0.027 0.000 1.294 15 P CA 0.125 63.249 63.100 0.040 0.000 0.776 15 P CB 1.476 33.206 31.700 0.049 0.000 0.889 16 G N 3.433 112.248 108.800 0.025 0.000 2.198 16 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 16 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 16 G C 0.682 175.592 174.900 0.017 0.000 1.025 16 G CA -0.096 45.015 45.100 0.019 0.000 0.769 16 G HN 0.620 nan 8.290 nan 0.000 0.507 17 R N -1.346 119.166 120.500 0.020 0.000 2.496 17 R HA 0.412 4.753 4.340 0.000 0.000 0.369 17 R C 1.371 177.685 176.300 0.024 0.000 0.896 17 R CA 0.669 56.781 56.100 0.019 0.000 1.147 17 R CB 0.766 31.077 30.300 0.018 0.000 1.697 17 R HN 1.507 nan 8.270 nan 0.000 0.518 18 G N 1.866 110.682 108.800 0.027 0.000 2.578 18 G HA2 -0.309 3.651 3.960 0.000 0.000 0.232 18 G HA3 -0.309 3.651 3.960 0.000 0.000 0.232 18 G C -0.694 174.230 174.900 0.039 0.000 1.176 18 G CA -0.074 45.044 45.100 0.030 0.000 0.968 18 G HN 0.232 nan 8.290 nan 0.000 0.583 19 E N 2.865 123.091 120.200 0.044 0.000 2.344 19 E HA 0.540 4.891 4.350 0.000 0.000 0.270 19 E C -1.943 174.702 176.600 0.076 0.000 1.021 19 E CA -1.085 55.349 56.400 0.057 0.000 0.887 19 E CB 0.667 30.402 29.700 0.059 0.000 0.997 19 E HN 0.344 nan 8.360 nan 0.000 0.429 20 P HA -0.036 nan 4.420 nan 0.000 0.267 20 P C -0.887 176.507 177.300 0.157 0.000 1.201 20 P CA 0.023 63.197 63.100 0.123 0.000 0.775 20 P CB 0.453 32.238 31.700 0.142 0.000 0.854 21 R N 1.886 122.482 120.500 0.160 0.000 2.539 21 R HA 0.523 4.863 4.340 0.000 0.000 0.275 21 R C -1.246 175.235 176.300 0.301 0.000 1.077 21 R CA 0.102 56.307 56.100 0.175 0.000 1.097 21 R CB -0.228 30.137 30.300 0.108 0.000 1.018 21 R HN 0.418 nan 8.270 nan 0.000 0.483 22 F N 4.658 124.683 119.950 0.125 0.000 2.787 22 F HA 0.432 4.959 4.527 0.000 0.000 0.340 22 F C -1.686 174.225 175.800 0.184 0.000 1.232 22 F CA -0.781 57.321 58.000 0.170 0.000 1.051 22 F CB 0.934 40.053 39.000 0.198 0.000 1.330 22 F HN 0.382 nan 8.300 nan 0.000 0.522 23 I N 5.659 125.969 120.570 -0.433 0.000 2.362 23 I HA 0.659 4.829 4.170 0.000 0.000 0.289 23 I C -0.285 175.525 176.117 -0.510 0.000 0.994 23 I CA -0.446 60.662 61.300 -0.321 0.000 1.158 23 I CB 1.835 39.731 38.000 -0.172 0.000 1.315 23 I HN 0.678 nan 8.210 nan 0.000 0.451 24 A N 6.875 129.533 122.820 -0.270 0.000 2.287 24 A HA 0.827 5.147 4.320 0.000 0.000 0.317 24 A C -0.468 177.004 177.584 -0.186 0.000 1.220 24 A CA -0.538 51.358 52.037 -0.234 0.000 0.835 24 A CB 0.838 19.898 19.000 0.100 0.000 1.180 24 A HN 0.633 nan 8.150 nan 0.000 0.500 25 V N 0.232 119.990 119.914 -0.259 0.000 2.914 25 V HA 1.018 5.138 4.120 0.000 0.000 0.314 25 V C 0.085 176.095 176.094 -0.140 0.000 1.084 25 V CA -0.155 62.026 62.300 -0.199 0.000 0.963 25 V CB 1.585 33.296 31.823 -0.185 0.000 1.025 25 V HN 1.359 nan 8.190 nan 0.000 0.432 26 G N 1.574 110.165 108.800 -0.349 0.000 2.591 26 G HA2 0.728 4.688 3.960 0.000 0.000 0.306 26 G HA3 0.728 4.688 3.960 0.000 0.000 0.306 26 G C -2.161 172.421 174.900 -0.531 0.000 1.334 26 G CA -0.677 44.100 45.100 -0.538 0.000 0.981 26 G HN 0.734 nan 8.290 nan 0.000 0.491 27 Y N -0.052 120.204 120.300 -0.073 0.000 2.524 27 Y HA 0.560 5.110 4.550 0.000 0.000 0.347 27 Y C -0.314 175.813 175.900 0.379 0.000 1.005 27 Y CA -0.798 57.448 58.100 0.243 0.000 1.025 27 Y CB 3.066 41.630 38.460 0.174 0.000 1.275 27 Y HN 0.418 nan 8.280 nan 0.000 0.460 28 V N 3.814 124.067 119.914 0.566 0.000 2.444 28 V HA 0.313 4.433 4.120 0.000 0.000 0.294 28 V C -0.387 175.917 176.094 0.351 0.000 1.022 28 V CA -0.918 61.586 62.300 0.340 0.000 0.850 28 V CB 1.016 32.941 31.823 0.170 0.000 0.992 28 V HN 0.991 nan 8.190 nan 0.000 0.426 29 D N 3.081 123.633 120.400 0.254 0.000 3.574 29 D HA -0.252 4.388 4.640 0.000 0.000 0.153 29 D C 0.572 177.030 176.300 0.264 0.000 0.965 29 D CA 1.824 55.949 54.000 0.208 0.000 1.047 29 D CB -0.283 40.656 40.800 0.231 0.000 0.492 29 D HN 0.715 nan 8.370 nan 0.000 0.492 30 D N 0.586 121.198 120.400 0.354 0.000 2.388 30 D HA 0.116 4.756 4.640 0.000 0.000 0.221 30 D C -0.258 176.468 176.300 0.710 0.000 1.133 30 D CA 0.353 54.625 54.000 0.453 0.000 0.831 30 D CB 0.191 41.171 40.800 0.300 0.000 0.962 30 D HN 0.075 nan 8.370 nan 0.000 0.502 31 T N 1.129 116.072 114.554 0.648 0.000 2.756 31 T HA 0.148 4.498 4.350 0.000 0.000 0.290 31 T C 0.121 175.043 174.700 0.371 0.000 0.985 31 T CA -0.484 61.892 62.100 0.461 0.000 0.955 31 T CB 2.371 71.466 68.868 0.378 0.000 0.930 31 T HN -0.017 nan 8.240 nan 0.000 0.451 32 Q N 2.617 122.426 119.800 0.014 0.000 2.327 32 Q HA 0.310 4.650 4.340 0.000 0.000 0.254 32 Q C -0.225 175.686 176.000 -0.147 0.000 0.952 32 Q CA -0.241 55.283 55.803 -0.465 0.000 0.884 32 Q CB 0.384 28.648 28.738 -0.789 0.000 1.224 32 Q HN 0.837 nan 8.270 nan 0.000 0.422 33 F N 2.064 121.816 119.950 -0.329 0.000 2.834 33 F HA 0.324 4.851 4.527 0.000 0.000 0.332 33 F C -0.711 174.932 175.800 -0.260 0.000 1.056 33 F CA -0.404 57.359 58.000 -0.395 0.000 1.178 33 F CB 0.494 39.146 39.000 -0.580 0.000 1.037 33 F HN 0.182 nan 8.300 nan 0.000 0.580 34 V N 0.520 120.020 119.914 -0.689 0.000 3.087 34 V HA 0.906 5.026 4.120 0.000 0.000 0.306 34 V C -1.135 174.778 176.094 -0.302 0.000 1.187 34 V CA -1.135 60.934 62.300 -0.385 0.000 0.999 34 V CB 1.841 33.467 31.823 -0.328 0.000 1.049 34 V HN 0.581 nan 8.190 nan 0.000 0.431 35 R N 1.627 122.046 120.500 -0.134 0.000 2.692 35 R HA 0.835 5.175 4.340 0.000 0.000 0.269 35 R C -2.027 174.304 176.300 0.051 0.000 1.030 35 R CA -0.627 55.420 56.100 -0.088 0.000 0.882 35 R CB 1.577 31.789 30.300 -0.146 0.000 1.250 35 R HN 1.001 nan 8.270 nan 0.000 0.465 36 F N 1.485 121.391 119.950 -0.074 0.000 2.562 36 F HA 0.475 5.002 4.527 0.000 0.000 0.319 36 F C -1.489 174.302 175.800 -0.015 0.000 1.154 36 F CA -0.636 57.358 58.000 -0.010 0.000 0.931 36 F CB 2.068 41.111 39.000 0.073 0.000 1.198 36 F HN 0.754 nan 8.300 nan 0.000 0.444 37 D N 2.834 122.902 120.400 -0.553 0.000 2.278 37 D HA 0.246 4.886 4.640 0.000 0.000 0.245 37 D C 0.707 176.667 176.300 -0.568 0.000 1.052 37 D CA -0.155 53.624 54.000 -0.368 0.000 0.834 37 D CB 2.202 42.855 40.800 -0.244 0.000 1.194 37 D HN 0.505 nan 8.370 nan 0.000 0.481 38 S N 2.618 118.248 115.700 -0.118 0.000 2.368 38 S HA -0.172 4.298 4.470 0.000 0.000 0.225 38 S C 0.936 175.508 174.600 -0.048 0.000 1.030 38 S CA 0.905 59.132 58.200 0.046 0.000 0.999 38 S CB -0.084 63.284 63.200 0.279 0.000 0.844 38 S HN 0.491 nan 8.310 nan 0.000 0.459 39 D N 2.368 122.734 120.400 -0.058 0.000 2.349 39 D HA 0.404 5.045 4.640 0.000 0.000 0.215 39 D C 0.728 176.974 176.300 -0.090 0.000 1.016 39 D CA 0.592 54.562 54.000 -0.050 0.000 0.870 39 D CB -0.280 40.504 40.800 -0.026 0.000 0.917 39 D HN 0.600 nan 8.370 nan 0.000 0.524 40 A N 0.567 123.293 122.820 -0.156 0.000 2.462 40 A HA 0.471 4.791 4.320 0.000 0.000 0.243 40 A C 1.512 179.009 177.584 -0.146 0.000 1.076 40 A CA 0.276 52.213 52.037 -0.167 0.000 0.773 40 A CB 0.593 19.452 19.000 -0.234 0.000 1.010 40 A HN 0.148 nan 8.150 nan 0.000 0.493 41 A N 1.833 124.589 122.820 -0.106 0.000 2.119 41 A HA 0.054 4.374 4.320 0.000 0.000 0.217 41 A C 2.269 179.811 177.584 -0.070 0.000 1.153 41 A CA 1.760 53.753 52.037 -0.073 0.000 0.692 41 A CB -0.544 18.422 19.000 -0.056 0.000 0.799 41 A HN 0.780 nan 8.150 nan 0.000 0.458 42 S N -0.613 115.027 115.700 -0.100 0.000 2.356 42 S HA -0.126 4.344 4.470 0.000 0.000 0.223 42 S C 0.650 175.232 174.600 -0.030 0.000 1.032 42 S CA 1.113 59.266 58.200 -0.078 0.000 1.005 42 S CB -0.198 62.935 63.200 -0.111 0.000 0.867 42 S HN 0.616 nan 8.310 nan 0.000 0.449 43 Q N 0.135 119.901 119.800 -0.057 0.000 2.468 43 Q HA -0.153 4.188 4.340 0.000 0.000 0.289 43 Q C -0.384 175.804 176.000 0.313 0.000 1.299 43 Q CA 0.930 56.810 55.803 0.128 0.000 0.838 43 Q CB -1.474 27.351 28.738 0.144 0.000 1.195 43 Q HN 0.581 nan 8.270 nan 0.000 0.456 44 R N -0.578 120.071 120.500 0.248 0.000 2.668 44 R HA 0.489 4.829 4.340 0.000 0.000 0.272 44 R C -0.293 176.191 176.300 0.308 0.000 1.019 44 R CA -1.222 55.037 56.100 0.265 0.000 0.894 44 R CB 0.995 31.350 30.300 0.092 0.000 1.228 44 R HN 0.093 nan 8.270 nan 0.000 0.460 45 M N 2.339 122.136 119.600 0.328 0.000 2.356 45 M HA 0.066 4.546 4.480 0.000 0.000 0.348 45 M C -0.585 175.782 176.300 0.112 0.000 1.595 45 M CA 1.073 56.556 55.300 0.306 0.000 1.095 45 M CB 0.130 32.932 32.600 0.337 0.000 1.963 45 M HN 0.357 nan 8.290 nan 0.000 0.459 46 E N 6.765 126.960 120.200 -0.008 0.000 2.214 46 E HA 0.480 4.830 4.350 0.000 0.000 0.274 46 E C -2.396 174.087 176.600 -0.195 0.000 0.977 46 E CA -2.056 54.197 56.400 -0.244 0.000 0.827 46 E CB 1.015 30.598 29.700 -0.195 0.000 1.130 46 E HN 0.451 nan 8.360 nan 0.000 0.394 47 P HA 0.152 nan 4.420 nan 0.000 0.281 47 P C -0.330 176.882 177.300 -0.148 0.000 1.252 47 P CA -0.259 62.781 63.100 -0.100 0.000 0.778 47 P CB 0.976 32.588 31.700 -0.148 0.000 0.895 48 R N 1.334 121.739 120.500 -0.158 0.000 2.509 48 R HA 0.439 4.779 4.340 0.000 0.000 0.297 48 R C 0.311 176.477 176.300 -0.224 0.000 0.951 48 R CA -0.231 55.754 56.100 -0.191 0.000 1.103 48 R CB 0.729 30.901 30.300 -0.213 0.000 1.283 48 R HN 0.515 nan 8.270 nan 0.000 0.534 49 A N 1.239 123.861 122.820 -0.329 0.000 2.386 49 A HA 0.625 4.945 4.320 0.000 0.000 0.311 49 A C -2.227 175.078 177.584 -0.465 0.000 1.068 49 A CA -1.399 50.339 52.037 -0.499 0.000 0.743 49 A CB 1.858 20.252 19.000 -1.009 0.000 1.258 49 A HN -0.182 nan 8.150 nan 0.000 0.429 50 P HA -0.038 nan 4.420 nan 0.000 0.233 50 P C 1.060 178.347 177.300 -0.020 0.000 1.167 50 P CA 0.670 63.704 63.100 -0.110 0.000 0.770 50 P CB 0.031 31.718 31.700 -0.021 0.000 0.837 51 W N -1.748 119.566 121.300 0.023 0.000 3.003 51 W HA 0.241 4.901 4.660 0.000 0.000 0.257 51 W C 0.879 177.406 176.519 0.013 0.000 1.308 51 W CA -0.197 57.154 57.345 0.011 0.000 1.529 51 W CB -0.940 28.510 29.460 -0.016 0.000 1.115 51 W HN -0.141 nan 8.180 nan 0.000 0.659 52 I N 1.961 122.386 120.570 -0.241 0.000 3.030 52 I HA -0.029 4.141 4.170 0.000 0.000 0.270 52 I C 2.060 178.301 176.117 0.206 0.000 1.211 52 I CA 1.110 62.354 61.300 -0.094 0.000 1.479 52 I CB -0.291 37.543 38.000 -0.277 0.000 1.105 52 I HN -0.166 nan 8.210 nan 0.000 0.447 53 E N -0.032 120.278 120.200 0.183 0.000 2.333 53 E HA -0.220 4.130 4.350 0.000 0.000 0.198 53 E C 1.749 178.496 176.600 0.245 0.000 1.007 53 E CA 0.573 57.122 56.400 0.247 0.000 0.845 53 E CB -0.003 29.750 29.700 0.088 0.000 0.766 53 E HN 0.456 nan 8.360 nan 0.000 0.507 54 Q N 0.703 120.612 119.800 0.181 0.000 2.291 54 Q HA -0.057 4.284 4.340 0.000 0.000 0.205 54 Q C 0.259 176.335 176.000 0.127 0.000 0.970 54 Q CA 0.775 56.666 55.803 0.145 0.000 0.876 54 Q CB 0.050 28.869 28.738 0.135 0.000 0.935 54 Q HN 0.339 nan 8.270 nan 0.000 0.455 55 E N 0.476 120.728 120.200 0.086 0.000 2.398 55 E HA 0.219 4.570 4.350 0.000 0.000 0.263 55 E C 0.452 177.136 176.600 0.140 0.000 1.046 55 E CA 0.109 56.474 56.400 -0.058 0.000 0.908 55 E CB 0.446 29.764 29.700 -0.637 0.000 0.963 55 E HN 0.130 nan 8.360 nan 0.000 0.431 56 G N 1.753 110.629 108.800 0.127 0.000 2.535 56 G HA2 0.177 4.138 3.960 0.000 0.000 0.282 56 G HA3 0.177 4.138 3.960 0.000 0.000 0.282 56 G C -1.473 173.609 174.900 0.303 0.000 1.350 56 G CA -0.767 44.459 45.100 0.209 0.000 1.039 56 G HN 0.317 nan 8.290 nan 0.000 0.509 57 P HA -0.060 nan 4.420 nan 0.000 0.217 57 P C 1.247 178.691 177.300 0.239 0.000 1.151 57 P CA 0.952 64.222 63.100 0.284 0.000 0.828 57 P CB 0.320 32.133 31.700 0.188 0.000 0.788 58 E N -0.481 119.831 120.200 0.187 0.000 2.204 58 E HA -0.202 4.149 4.350 0.000 0.000 0.195 58 E C 2.003 178.687 176.600 0.140 0.000 0.990 58 E CA 1.010 57.501 56.400 0.151 0.000 0.821 58 E CB -1.115 28.669 29.700 0.140 0.000 0.750 58 E HN 0.287 nan 8.360 nan 0.000 0.477 59 Y N -1.374 118.924 120.300 -0.003 0.000 2.206 59 Y HA -0.095 4.455 4.550 0.000 0.000 0.292 59 Y C 1.749 177.522 175.900 -0.212 0.000 1.123 59 Y CA 1.742 59.746 58.100 -0.160 0.000 1.142 59 Y CB -0.433 37.845 38.460 -0.303 0.000 1.006 59 Y HN 0.058 nan 8.280 nan 0.000 0.518 60 W N 0.818 122.225 121.300 0.179 0.000 2.381 60 W HA -0.131 4.529 4.660 0.000 0.000 0.301 60 W C 1.965 178.482 176.519 -0.003 0.000 1.205 60 W CA 0.914 58.304 57.345 0.074 0.000 1.285 60 W CB -0.315 29.228 29.460 0.138 0.000 1.133 60 W HN 0.053 nan 8.180 nan 0.000 0.521 61 D N -0.408 120.128 120.400 0.227 0.000 2.144 61 D HA -0.133 4.507 4.640 0.000 0.000 0.199 61 D C 2.373 178.693 176.300 0.033 0.000 0.984 61 D CA 1.788 55.860 54.000 0.120 0.000 0.834 61 D CB -1.054 39.811 40.800 0.109 0.000 0.955 61 D HN 0.194 nan 8.370 nan 0.000 0.465 62 G N 0.638 109.418 108.800 -0.033 0.000 2.402 62 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 62 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 62 G C 1.492 176.289 174.900 -0.172 0.000 1.162 62 G CA 0.403 45.439 45.100 -0.107 0.000 0.777 62 G HN 0.132 nan 8.290 nan 0.000 0.539 63 E N 0.489 120.529 120.200 -0.267 0.000 2.216 63 E HA -0.026 4.325 4.350 0.000 0.000 0.192 63 E C 2.696 179.240 176.600 -0.094 0.000 0.988 63 E CA 0.851 57.100 56.400 -0.251 0.000 0.834 63 E CB -0.530 28.954 29.700 -0.360 0.000 0.772 63 E HN 0.326 nan 8.360 nan 0.000 0.479 64 T N 1.184 115.735 114.554 -0.004 0.000 2.668 64 T HA -0.126 4.224 4.350 0.000 0.000 0.262 64 T C 1.975 176.640 174.700 -0.059 0.000 1.045 64 T CA 1.205 63.318 62.100 0.022 0.000 1.152 64 T CB -0.130 68.796 68.868 0.095 0.000 0.864 64 T HN 0.115 nan 8.240 nan 0.000 0.419 65 R N 0.966 121.443 120.500 -0.038 0.000 2.136 65 R HA -0.175 4.166 4.340 0.000 0.000 0.242 65 R C 2.474 178.731 176.300 -0.072 0.000 1.131 65 R CA 1.932 58.003 56.100 -0.049 0.000 0.937 65 R CB -0.163 30.119 30.300 -0.029 0.000 0.863 65 R HN 0.271 nan 8.270 nan 0.000 0.435 66 K N -0.578 119.779 120.400 -0.072 0.000 2.147 66 K HA -0.094 4.226 4.320 0.000 0.000 0.205 66 K C 1.932 178.527 176.600 -0.008 0.000 1.049 66 K CA 1.066 57.333 56.287 -0.034 0.000 0.936 66 K CB -0.042 32.435 32.500 -0.039 0.000 0.722 66 K HN 0.065 nan 8.250 nan 0.000 0.446 67 V N 1.102 120.926 119.914 -0.149 0.000 2.323 67 V HA -0.223 3.897 4.120 0.000 0.000 0.244 67 V C 1.811 177.698 176.094 -0.345 0.000 1.041 67 V CA 1.657 63.806 62.300 -0.253 0.000 1.025 67 V CB -0.126 31.519 31.823 -0.297 0.000 0.656 67 V HN 0.257 nan 8.190 nan 0.000 0.451 68 K N -0.142 120.023 120.400 -0.391 0.000 2.113 68 K HA -0.211 4.110 4.320 0.000 0.000 0.208 68 K C 2.195 178.649 176.600 -0.242 0.000 1.047 68 K CA 1.587 57.667 56.287 -0.345 0.000 0.928 68 K CB -0.432 31.943 32.500 -0.208 0.000 0.716 68 K HN 0.554 nan 8.250 nan 0.000 0.446 69 A N 0.867 123.594 122.820 -0.155 0.000 1.908 69 A HA -0.215 4.106 4.320 0.000 0.000 0.218 69 A C 1.721 179.199 177.584 -0.177 0.000 1.181 69 A CA 1.737 53.693 52.037 -0.135 0.000 0.627 69 A CB -0.757 18.183 19.000 -0.100 0.000 0.818 69 A HN 0.310 nan 8.150 nan 0.000 0.445 70 H N -0.801 118.086 119.070 -0.304 0.000 2.353 70 H HA -0.069 4.487 4.556 0.000 0.000 0.300 70 H C 2.626 177.624 175.328 -0.551 0.000 1.090 70 H CA 1.526 57.349 56.048 -0.376 0.000 1.327 70 H CB -0.280 29.205 29.762 -0.461 0.000 1.383 70 H HN 0.510 nan 8.280 nan 0.000 0.508 71 S N -0.215 115.065 115.700 -0.701 0.000 2.353 71 S HA -0.228 4.242 4.470 0.000 0.000 0.222 71 S C 2.142 176.401 174.600 -0.568 0.000 1.035 71 S CA 1.326 58.763 58.200 -1.272 0.000 1.025 71 S CB -0.116 62.511 63.200 -0.956 0.000 0.902 71 S HN 0.383 nan 8.310 nan 0.000 0.440 72 Q N 0.168 119.776 119.800 -0.320 0.000 2.226 72 Q HA -0.072 4.269 4.340 0.000 0.000 0.204 72 Q C 2.223 178.165 176.000 -0.097 0.000 0.975 72 Q CA 1.667 57.371 55.803 -0.164 0.000 0.866 72 Q CB -0.906 27.757 28.738 -0.125 0.000 0.915 72 Q HN 0.644 nan 8.270 nan 0.000 0.440 73 T N -0.584 113.917 114.554 -0.087 0.000 2.812 73 T HA -0.112 4.238 4.350 0.000 0.000 0.264 73 T C 1.469 176.224 174.700 0.091 0.000 1.042 73 T CA 1.295 63.397 62.100 0.002 0.000 1.140 73 T CB -0.253 68.622 68.868 0.012 0.000 0.870 73 T HN 0.350 nan 8.240 nan 0.000 0.445 74 H N 0.981 120.016 119.070 -0.059 0.000 2.353 74 H HA 0.152 4.708 4.556 0.000 0.000 0.300 74 H C 2.504 177.848 175.328 0.026 0.000 1.090 74 H CA 1.056 57.127 56.048 0.038 0.000 1.327 74 H CB -0.093 29.730 29.762 0.102 0.000 1.383 74 H HN 0.104 nan 8.280 nan 0.000 0.508 75 R N -0.024 120.520 120.500 0.074 0.000 2.139 75 R HA -0.131 4.210 4.340 0.000 0.000 0.243 75 R C 1.912 178.218 176.300 0.010 0.000 1.145 75 R CA 1.530 57.651 56.100 0.034 0.000 0.976 75 R CB -0.207 30.087 30.300 -0.010 0.000 0.866 75 R HN 0.221 nan 8.270 nan 0.000 0.449 76 V N 0.601 120.510 119.914 -0.008 0.000 2.379 76 V HA -0.148 3.972 4.120 0.000 0.000 0.243 76 V C 1.548 177.600 176.094 -0.070 0.000 1.035 76 V CA 1.534 63.813 62.300 -0.036 0.000 1.035 76 V CB -0.361 31.440 31.823 -0.037 0.000 0.673 76 V HN 0.204 nan 8.190 nan 0.000 0.457 77 D N 0.700 121.061 120.400 -0.066 0.000 2.158 77 D HA -0.188 4.452 4.640 0.000 0.000 0.197 77 D C 2.107 178.290 176.300 -0.194 0.000 0.995 77 D CA 1.238 55.158 54.000 -0.132 0.000 0.846 77 D CB -0.328 40.425 40.800 -0.079 0.000 0.941 77 D HN 0.327 nan 8.370 nan 0.000 0.456 78 L N 0.410 121.575 121.223 -0.097 0.000 2.079 78 L HA -0.125 4.215 4.340 0.000 0.000 0.210 78 L C 2.480 179.284 176.870 -0.109 0.000 1.081 78 L CA 1.555 56.366 54.840 -0.049 0.000 0.752 78 L CB -0.414 41.690 42.059 0.074 0.000 0.896 78 L HN 0.122 nan 8.230 nan 0.000 0.433 79 G N -1.760 106.968 108.800 -0.120 0.000 2.441 79 G HA2 -0.138 3.822 3.960 0.000 0.000 0.212 79 G HA3 -0.138 3.822 3.960 0.000 0.000 0.212 79 G C 1.513 176.266 174.900 -0.245 0.000 1.164 79 G CA 0.790 45.810 45.100 -0.134 0.000 0.811 79 G HN 0.250 nan 8.290 nan 0.000 0.535 80 T N 1.982 116.352 114.554 -0.305 0.000 2.624 80 T HA -0.152 4.198 4.350 0.000 0.000 0.268 80 T C 2.393 176.609 174.700 -0.806 0.000 1.041 80 T CA 1.286 63.089 62.100 -0.496 0.000 1.159 80 T CB -0.308 68.309 68.868 -0.417 0.000 0.863 80 T HN 0.135 nan 8.240 nan 0.000 0.434 81 L N 0.443 121.263 121.223 -0.673 0.000 2.093 81 L HA 0.008 4.349 4.340 0.000 0.000 0.208 81 L C 2.897 179.515 176.870 -0.419 0.000 1.085 81 L CA 1.047 55.459 54.840 -0.713 0.000 0.755 81 L CB -0.541 40.825 42.059 -1.155 0.000 0.904 81 L HN 0.158 nan 8.230 nan 0.000 0.435 82 R N 0.927 121.239 120.500 -0.314 0.000 2.159 82 R HA -0.135 4.205 4.340 0.000 0.000 0.237 82 R C 1.663 177.898 176.300 -0.109 0.000 1.131 82 R CA 1.451 57.472 56.100 -0.130 0.000 0.982 82 R CB -0.317 29.931 30.300 -0.088 0.000 0.868 82 R HN 0.378 nan 8.270 nan 0.000 0.453 83 G N -1.021 107.634 108.800 -0.241 0.000 3.327 83 G HA2 -0.028 3.932 3.960 0.000 0.000 0.240 83 G HA3 -0.028 3.932 3.960 0.000 0.000 0.240 83 G C 0.060 174.899 174.900 -0.102 0.000 1.222 83 G CA -0.193 44.793 45.100 -0.189 0.000 0.871 83 G HN 0.256 nan 8.290 nan 0.000 0.525 84 Y N -1.514 118.709 120.300 -0.129 0.000 2.678 84 Y HA 0.248 4.798 4.550 0.000 0.000 0.274 84 Y C 1.563 177.314 175.900 -0.248 0.000 1.114 84 Y CA -0.728 57.218 58.100 -0.257 0.000 1.274 84 Y CB -0.144 38.041 38.460 -0.458 0.000 1.438 84 Y HN 0.228 nan 8.280 nan 0.000 0.493 85 Y N 0.828 121.231 120.300 0.171 0.000 2.490 85 Y HA 0.130 4.680 4.550 0.000 0.000 0.281 85 Y C 0.146 176.095 175.900 0.081 0.000 1.174 85 Y CA 0.104 58.279 58.100 0.126 0.000 1.295 85 Y CB -0.713 37.841 38.460 0.157 0.000 1.062 85 Y HN 0.160 nan 8.280 nan 0.000 0.522 86 N N 0.624 119.425 118.700 0.169 0.000 2.816 86 N HA -0.170 4.570 4.740 0.000 0.000 0.247 86 N C -1.163 174.413 175.510 0.109 0.000 1.100 86 N CA 0.076 53.191 53.050 0.110 0.000 0.687 86 N CB -0.689 37.853 38.487 0.092 0.000 1.003 86 N HN 0.287 nan 8.380 nan 0.000 0.554 87 Q N -0.061 119.801 119.800 0.104 0.000 2.293 87 Q HA 0.343 4.683 4.340 0.000 0.000 0.251 87 Q C 0.241 176.296 176.000 0.092 0.000 0.930 87 Q CA -0.052 55.807 55.803 0.093 0.000 0.893 87 Q CB 1.125 29.849 28.738 -0.024 0.000 1.215 87 Q HN 0.199 nan 8.270 nan 0.000 0.425 88 S N 1.440 117.214 115.700 0.123 0.000 2.584 88 S HA 0.003 4.474 4.470 0.000 0.000 0.270 88 S C 1.037 175.702 174.600 0.108 0.000 1.346 88 S CA -0.472 57.787 58.200 0.098 0.000 1.018 88 S CB 0.579 63.833 63.200 0.090 0.000 0.899 88 S HN 0.539 nan 8.310 nan 0.000 0.542 89 E N 0.523 120.767 120.200 0.074 0.000 2.472 89 E HA -0.090 4.260 4.350 0.000 0.000 0.200 89 E C 1.805 178.450 176.600 0.075 0.000 1.046 89 E CA 0.517 56.958 56.400 0.070 0.000 0.871 89 E CB -0.078 29.649 29.700 0.044 0.000 0.806 89 E HN 0.668 nan 8.360 nan 0.000 0.533 90 A N 1.201 124.066 122.820 0.074 0.000 1.855 90 A HA 0.109 4.429 4.320 0.000 0.000 0.213 90 A C 1.549 179.159 177.584 0.043 0.000 1.195 90 A CA 0.971 53.039 52.037 0.052 0.000 0.610 90 A CB -0.582 18.442 19.000 0.040 0.000 0.837 90 A HN 0.259 nan 8.150 nan 0.000 0.444 91 G N -0.568 108.264 108.800 0.053 0.000 2.572 91 G HA2 0.451 4.411 3.960 0.000 0.000 0.261 91 G HA3 0.451 4.411 3.960 0.000 0.000 0.261 91 G C -0.153 174.664 174.900 -0.138 0.000 1.197 91 G CA 0.062 45.129 45.100 -0.055 0.000 0.870 91 G HN 0.296 nan 8.290 nan 0.000 0.548 92 S N -0.470 115.065 115.700 -0.276 0.000 2.616 92 S HA 0.601 5.071 4.470 0.000 0.000 0.277 92 S C -0.598 173.649 174.600 -0.589 0.000 1.234 92 S CA -0.264 57.788 58.200 -0.248 0.000 1.028 92 S CB 0.993 64.120 63.200 -0.122 0.000 0.988 92 S HN 0.682 nan 8.310 nan 0.000 0.522 93 H N -0.740 118.337 119.070 0.012 0.000 3.037 93 H HA 0.510 5.066 4.556 0.000 0.000 0.355 93 H C -1.027 174.309 175.328 0.014 0.000 1.263 93 H CA -0.698 55.327 56.048 -0.038 0.000 1.129 93 H CB 1.720 31.500 29.762 0.029 0.000 1.861 93 H HN 0.518 nan 8.280 nan 0.000 0.546 94 T N 1.446 116.042 114.554 0.071 0.000 2.861 94 T HA 0.532 4.882 4.350 0.000 0.000 0.287 94 T C -0.875 173.927 174.700 0.171 0.000 1.003 94 T CA -0.756 61.404 62.100 0.101 0.000 0.977 94 T CB 1.556 70.445 68.868 0.035 0.000 0.996 94 T HN 0.225 nan 8.240 nan 0.000 0.448 95 V N 3.010 123.047 119.914 0.205 0.000 2.540 95 V HA 0.521 4.641 4.120 0.000 0.000 0.302 95 V C -0.490 175.670 176.094 0.111 0.000 1.035 95 V CA -0.774 61.613 62.300 0.145 0.000 0.873 95 V CB 1.827 33.670 31.823 0.034 0.000 0.992 95 V HN 0.848 nan 8.190 nan 0.000 0.428 96 Q N 3.085 122.893 119.800 0.013 0.000 2.394 96 Q HA 0.739 5.079 4.340 0.000 0.000 0.273 96 Q C -0.844 175.154 176.000 -0.004 0.000 1.089 96 Q CA -0.832 55.023 55.803 0.087 0.000 0.812 96 Q CB 3.260 32.062 28.738 0.108 0.000 1.353 96 Q HN 0.637 nan 8.270 nan 0.000 0.438 97 R N 2.036 122.638 120.500 0.171 0.000 2.522 97 R HA 0.481 4.822 4.340 0.000 0.000 0.283 97 R C -1.749 174.671 176.300 0.199 0.000 1.074 97 R CA -0.425 55.797 56.100 0.203 0.000 0.925 97 R CB 1.443 32.000 30.300 0.428 0.000 1.205 97 R HN 0.548 nan 8.270 nan 0.000 0.436 98 M N 5.577 125.211 119.600 0.057 0.000 2.326 98 M HA 0.375 4.855 4.480 0.000 0.000 0.306 98 M C -1.919 174.430 176.300 0.082 0.000 1.054 98 M CA -0.723 54.469 55.300 -0.180 0.000 0.922 98 M CB 1.728 34.137 32.600 -0.318 0.000 1.632 98 M HN 0.720 nan 8.290 nan 0.000 0.436 99 Y N 1.680 122.029 120.300 0.082 0.000 2.571 99 Y HA 0.900 5.450 4.550 0.000 0.000 0.341 99 Y C -0.643 175.426 175.900 0.280 0.000 1.076 99 Y CA -0.640 57.614 58.100 0.256 0.000 1.029 99 Y CB 1.299 40.012 38.460 0.422 0.000 1.308 99 Y HN 0.877 nan 8.280 nan 0.000 0.461 100 G N -0.230 108.910 108.800 0.567 0.000 2.315 100 G HA2 0.475 4.435 3.960 0.000 0.000 0.294 100 G HA3 0.475 4.435 3.960 0.000 0.000 0.294 100 G C -1.554 173.642 174.900 0.493 0.000 1.300 100 G CA -0.426 44.967 45.100 0.487 0.000 0.843 100 G HN 1.596 nan 8.290 nan 0.000 0.527 101 c N -1.037 117.786 118.600 0.373 0.000 2.971 101 c HA 0.945 5.515 4.570 0.000 0.000 0.310 101 c C -1.158 173.045 174.090 0.189 0.000 1.285 101 c CA -1.091 55.421 56.329 0.305 0.000 1.593 101 c CB 1.568 44.248 42.510 0.284 0.000 2.076 101 c HN 0.739 nan 8.230 nan 0.000 0.472 102 D N 0.237 120.683 120.400 0.077 0.000 2.575 102 D HA 0.725 5.365 4.640 0.000 0.000 0.236 102 D C -0.194 176.057 176.300 -0.082 0.000 1.075 102 D CA -0.175 53.839 54.000 0.023 0.000 0.860 102 D CB 2.144 42.980 40.800 0.061 0.000 1.475 102 D HN 0.962 nan 8.370 nan 0.000 0.474 103 V N -1.491 118.412 119.914 -0.019 0.000 3.155 103 V HA 1.023 5.143 4.120 0.000 0.000 0.313 103 V C 0.400 176.515 176.094 0.036 0.000 1.162 103 V CA -0.687 61.617 62.300 0.006 0.000 1.048 103 V CB 1.510 33.367 31.823 0.057 0.000 1.092 103 V HN 0.510 nan 8.190 nan 0.000 0.447 104 G N 0.128 108.982 108.800 0.090 0.000 2.583 104 G HA2 0.460 4.420 3.960 0.000 0.000 0.280 104 G HA3 0.460 4.420 3.960 0.000 0.000 0.280 104 G C 0.651 175.683 174.900 0.220 0.000 1.376 104 G CA 0.139 45.297 45.100 0.096 0.000 1.043 104 G HN 0.984 nan 8.290 nan 0.000 0.538 105 S N 0.251 116.048 115.700 0.162 0.000 2.423 105 S HA -0.102 4.368 4.470 0.000 0.000 0.231 105 S C 1.773 176.508 174.600 0.226 0.000 1.014 105 S CA 1.600 59.926 58.200 0.210 0.000 0.965 105 S CB -0.166 63.085 63.200 0.086 0.000 0.785 105 S HN 0.758 nan 8.310 nan 0.000 0.495 106 D N -1.209 119.294 120.400 0.172 0.000 2.355 106 D HA -0.091 4.549 4.640 0.000 0.000 0.218 106 D C 0.084 176.524 176.300 0.233 0.000 1.004 106 D CA 0.053 54.106 54.000 0.090 0.000 0.880 106 D CB -0.373 40.463 40.800 0.060 0.000 0.911 106 D HN 0.388 nan 8.370 nan 0.000 0.528 107 W N 0.130 121.467 121.300 0.062 0.000 1.828 107 W HA -0.222 4.438 4.660 0.000 0.000 0.253 107 W C -0.076 176.478 176.519 0.058 0.000 1.019 107 W CA -0.534 56.852 57.345 0.068 0.000 0.447 107 W CB -2.251 27.228 29.460 0.031 0.000 2.033 107 W HN 0.049 nan 8.180 nan 0.000 1.268 108 R N 0.533 121.185 120.500 0.252 0.000 2.490 108 R HA 0.316 4.657 4.340 0.000 0.000 0.280 108 R C 0.563 176.978 176.300 0.193 0.000 1.077 108 R CA -0.787 55.430 56.100 0.196 0.000 1.065 108 R CB 0.104 30.494 30.300 0.149 0.000 1.003 108 R HN -0.129 nan 8.270 nan 0.000 0.470 109 F N 2.831 122.819 119.950 0.063 0.000 2.568 109 F HA -0.220 4.308 4.527 0.000 0.000 0.394 109 F C 0.292 176.121 175.800 0.047 0.000 1.032 109 F CA 0.621 58.651 58.000 0.050 0.000 1.242 109 F CB 0.418 39.437 39.000 0.031 0.000 0.966 109 F HN 0.417 nan 8.300 nan 0.000 0.560 110 L N 4.876 125.629 121.223 -0.783 0.000 2.590 110 L HA 0.421 4.761 4.340 0.000 0.000 0.181 110 L C 0.323 176.653 176.870 -0.900 0.000 1.134 110 L CA 0.560 55.049 54.840 -0.586 0.000 0.850 110 L CB -0.190 41.705 42.059 -0.273 0.000 1.172 110 L HN 0.733 nan 8.230 nan 0.000 0.498 111 R N -1.729 118.154 120.500 -1.027 0.000 2.716 111 R HA 0.565 4.905 4.340 0.000 0.000 0.271 111 R C -1.490 174.605 176.300 -0.341 0.000 1.028 111 R CA -0.318 55.406 56.100 -0.626 0.000 0.883 111 R CB 1.361 31.432 30.300 -0.383 0.000 1.250 111 R HN 0.132 nan 8.270 nan 0.000 0.465 112 G N 0.999 109.743 108.800 -0.093 0.000 2.563 112 G HA2 0.664 4.624 3.960 0.000 0.000 0.302 112 G HA3 0.664 4.624 3.960 0.000 0.000 0.302 112 G C -2.018 172.855 174.900 -0.045 0.000 1.301 112 G CA -0.373 44.808 45.100 0.135 0.000 0.965 112 G HN 0.315 nan 8.290 nan 0.000 0.480 113 Y N -0.727 119.703 120.300 0.217 0.000 2.477 113 Y HA 0.623 5.173 4.550 0.000 0.000 0.347 113 Y C -0.344 175.760 175.900 0.340 0.000 0.981 113 Y CA -1.124 57.106 58.100 0.218 0.000 1.033 113 Y CB 2.732 41.289 38.460 0.162 0.000 1.245 113 Y HN 0.786 nan 8.280 nan 0.000 0.455 114 H N 1.498 120.798 119.070 0.382 0.000 3.240 114 H HA 0.440 4.996 4.556 0.000 0.000 0.326 114 H C -1.482 174.118 175.328 0.453 0.000 1.015 114 H CA -0.357 55.942 56.048 0.418 0.000 1.504 114 H CB 0.848 30.810 29.762 0.334 0.000 1.754 114 H HN 0.726 nan 8.280 nan 0.000 0.505 115 Q N 3.462 123.374 119.800 0.187 0.000 2.297 115 Q HA 0.349 4.689 4.340 0.000 0.000 0.268 115 Q C -1.444 174.712 176.000 0.260 0.000 1.045 115 Q CA -1.195 54.774 55.803 0.277 0.000 0.861 115 Q CB 3.239 32.121 28.738 0.240 0.000 1.344 115 Q HN 0.646 nan 8.270 nan 0.000 0.452 116 Y N -0.520 119.939 120.300 0.265 0.000 2.442 116 Y HA 0.556 5.106 4.550 0.000 0.000 0.330 116 Y C -1.653 174.444 175.900 0.328 0.000 1.100 116 Y CA -0.543 57.737 58.100 0.299 0.000 1.034 116 Y CB 1.848 40.557 38.460 0.415 0.000 1.285 116 Y HN 0.738 nan 8.280 nan 0.000 0.440 117 A N 3.892 126.905 122.820 0.322 0.000 2.498 117 A HA 0.694 5.014 4.320 0.000 0.000 0.298 117 A C -2.647 175.130 177.584 0.322 0.000 1.075 117 A CA -0.601 51.649 52.037 0.356 0.000 0.714 117 A CB 1.346 20.482 19.000 0.226 0.000 1.299 117 A HN 0.644 nan 8.150 nan 0.000 0.407 118 Y N 1.221 121.624 120.300 0.171 0.000 2.332 118 Y HA 0.471 5.021 4.550 0.000 0.000 0.326 118 Y C -0.374 175.554 175.900 0.048 0.000 0.978 118 Y CA -0.826 57.309 58.100 0.059 0.000 1.205 118 Y CB 0.963 39.407 38.460 -0.028 0.000 1.131 118 Y HN 0.891 nan 8.280 nan 0.000 0.462 119 D N 4.279 124.535 120.400 -0.240 0.000 2.947 119 D HA -0.155 4.485 4.640 0.000 0.000 0.224 119 D C 1.171 177.413 176.300 -0.098 0.000 1.132 119 D CA 1.924 55.766 54.000 -0.264 0.000 0.801 119 D CB -1.208 39.310 40.800 -0.470 0.000 1.097 119 D HN 1.199 nan 8.370 nan 0.000 0.431 120 G N -1.011 107.781 108.800 -0.013 0.000 2.253 120 G HA2 -0.373 3.587 3.960 0.000 0.000 0.251 120 G HA3 -0.373 3.587 3.960 0.000 0.000 0.251 120 G C 0.375 175.304 174.900 0.049 0.000 0.998 120 G CA 0.613 45.725 45.100 0.019 0.000 0.621 120 G HN 0.481 nan 8.290 nan 0.000 0.524 121 K N 1.199 121.632 120.400 0.055 0.000 2.172 121 K HA 0.405 4.725 4.320 0.000 0.000 0.276 121 K C -0.253 176.452 176.600 0.175 0.000 1.013 121 K CA -0.771 55.572 56.287 0.094 0.000 0.913 121 K CB 1.071 33.614 32.500 0.071 0.000 1.055 121 K HN 0.161 nan 8.250 nan 0.000 0.461 122 D N 1.022 121.530 120.400 0.180 0.000 2.419 122 D HA -0.098 4.543 4.640 0.000 0.000 0.236 122 D C -0.216 176.277 176.300 0.321 0.000 1.165 122 D CA 0.721 54.865 54.000 0.240 0.000 0.882 122 D CB 0.566 41.479 40.800 0.189 0.000 1.201 122 D HN 0.500 nan 8.370 nan 0.000 0.443 123 Y N 2.315 122.765 120.300 0.249 0.000 3.105 123 Y HA 0.400 4.951 4.550 0.000 0.000 0.216 123 Y C -0.138 175.885 175.900 0.205 0.000 0.943 123 Y CA -0.179 58.072 58.100 0.253 0.000 1.535 123 Y CB 0.574 39.239 38.460 0.342 0.000 1.475 123 Y HN 0.397 nan 8.280 nan 0.000 0.435 124 I N 1.182 121.991 120.570 0.398 0.000 2.692 124 I HA 0.670 4.840 4.170 0.000 0.000 0.293 124 I C -1.879 174.578 176.117 0.566 0.000 1.200 124 I CA -0.860 60.627 61.300 0.311 0.000 1.036 124 I CB 1.950 40.003 38.000 0.088 0.000 1.258 124 I HN 0.237 nan 8.210 nan 0.000 0.421 125 A N 6.546 129.716 122.820 0.584 0.000 2.486 125 A HA 0.640 4.960 4.320 0.000 0.000 0.300 125 A C -1.458 176.488 177.584 0.604 0.000 1.048 125 A CA -0.581 51.834 52.037 0.629 0.000 0.696 125 A CB 1.563 20.807 19.000 0.407 0.000 1.278 125 A HN 0.597 nan 8.150 nan 0.000 0.405 126 L N 1.718 123.196 121.223 0.424 0.000 2.578 126 L HA 0.053 4.393 4.340 0.000 0.000 0.279 126 L C 0.828 177.687 176.870 -0.018 0.000 1.227 126 L CA 1.080 55.837 54.840 -0.139 0.000 0.900 126 L CB -0.302 41.653 42.059 -0.174 0.000 1.144 126 L HN 0.743 nan 8.230 nan 0.000 0.496 127 K N 2.750 123.090 120.400 -0.101 0.000 2.180 127 K HA 0.011 4.331 4.320 0.000 0.000 0.251 127 K C 0.976 177.535 176.600 -0.068 0.000 1.014 127 K CA -0.106 56.158 56.287 -0.037 0.000 0.913 127 K CB 0.421 32.903 32.500 -0.030 0.000 1.008 127 K HN 0.637 nan 8.250 nan 0.000 0.490 128 E N 0.983 121.154 120.200 -0.047 0.000 2.401 128 E HA -0.205 4.145 4.350 0.000 0.000 0.199 128 E C 0.372 176.938 176.600 -0.056 0.000 1.023 128 E CA 1.498 57.855 56.400 -0.071 0.000 0.859 128 E CB 0.149 29.812 29.700 -0.061 0.000 0.780 128 E HN 0.531 nan 8.360 nan 0.000 0.523 129 D N -0.853 119.514 120.400 -0.055 0.000 2.333 129 D HA -0.082 4.559 4.640 0.000 0.000 0.208 129 D C 1.153 177.415 176.300 -0.064 0.000 0.984 129 D CA 0.203 54.177 54.000 -0.044 0.000 0.873 129 D CB -0.119 40.656 40.800 -0.043 0.000 0.935 129 D HN 0.251 nan 8.370 nan 0.000 0.521 130 L N -1.700 119.456 121.223 -0.112 0.000 4.696 130 L HA -0.304 4.036 4.340 0.000 0.000 0.425 130 L C 1.156 177.899 176.870 -0.211 0.000 1.115 130 L CA 0.721 55.465 54.840 -0.159 0.000 0.996 130 L CB -1.537 40.482 42.059 -0.066 0.000 2.077 130 L HN 0.168 nan 8.230 nan 0.000 0.792 131 R N -0.392 119.993 120.500 -0.191 0.000 2.373 131 R HA 0.204 4.544 4.340 0.000 0.000 0.221 131 R C 0.874 177.055 176.300 -0.198 0.000 0.893 131 R CA 0.789 56.796 56.100 -0.155 0.000 1.049 131 R CB 0.875 31.130 30.300 -0.075 0.000 1.119 131 R HN 0.559 nan 8.270 nan 0.000 0.535 132 S N -1.437 114.085 115.700 -0.296 0.000 2.794 132 S HA 0.576 5.046 4.470 0.000 0.000 0.299 132 S C -1.603 172.755 174.600 -0.403 0.000 1.179 132 S CA -0.981 57.080 58.200 -0.232 0.000 0.838 132 S CB 1.346 64.519 63.200 -0.046 0.000 1.206 132 S HN 0.185 nan 8.310 nan 0.000 0.523 133 W N 0.007 121.350 121.300 0.071 0.000 3.022 133 W HA 0.583 5.243 4.660 0.000 0.000 0.335 133 W C -0.937 175.625 176.519 0.072 0.000 1.133 133 W CA -0.540 56.866 57.345 0.102 0.000 1.219 133 W CB 2.184 31.720 29.460 0.126 0.000 1.409 133 W HN 0.618 nan 8.180 nan 0.000 0.507 134 T N 2.457 117.216 114.554 0.342 0.000 2.749 134 T HA 0.611 4.961 4.350 0.000 0.000 0.287 134 T C -0.170 174.638 174.700 0.180 0.000 0.970 134 T CA -0.427 61.800 62.100 0.211 0.000 0.980 134 T CB 0.872 69.841 68.868 0.167 0.000 0.924 134 T HN 0.483 nan 8.240 nan 0.000 0.456 135 A N 2.312 125.178 122.820 0.076 0.000 2.249 135 A HA 0.709 5.030 4.320 0.000 0.000 0.314 135 A C 1.367 178.921 177.584 -0.050 0.000 1.290 135 A CA -0.643 51.363 52.037 -0.051 0.000 0.893 135 A CB 0.347 19.281 19.000 -0.111 0.000 1.165 135 A HN 0.967 nan 8.150 nan 0.000 0.530 136 A N 2.420 125.198 122.820 -0.069 0.000 1.969 136 A HA 0.192 4.512 4.320 0.000 0.000 0.218 136 A C 0.886 178.463 177.584 -0.011 0.000 1.169 136 A CA 1.836 53.871 52.037 -0.003 0.000 0.635 136 A CB -0.325 18.708 19.000 0.054 0.000 0.810 136 A HN 0.897 nan 8.150 nan 0.000 0.445 137 D N -4.285 116.076 120.400 -0.064 0.000 2.867 137 D HA 0.317 4.957 4.640 0.000 0.000 0.308 137 D C 0.515 176.760 176.300 -0.091 0.000 1.202 137 D CA -0.449 53.535 54.000 -0.026 0.000 1.035 137 D CB -0.058 40.785 40.800 0.071 0.000 1.427 137 D HN -0.122 nan 8.370 nan 0.000 0.570 138 M N 0.485 120.041 119.600 -0.074 0.000 2.213 138 M HA 0.160 4.640 4.480 0.000 0.000 0.263 138 M C 1.695 177.859 176.300 -0.227 0.000 1.062 138 M CA 2.205 57.428 55.300 -0.130 0.000 1.105 138 M CB -0.876 31.661 32.600 -0.105 0.000 1.385 138 M HN 0.555 nan 8.290 nan 0.000 0.417 139 A N -0.348 122.324 122.820 -0.248 0.000 1.898 139 A HA 0.130 4.450 4.320 0.000 0.000 0.216 139 A C 2.213 179.561 177.584 -0.395 0.000 1.181 139 A CA 1.686 53.486 52.037 -0.396 0.000 0.620 139 A CB -1.303 17.459 19.000 -0.397 0.000 0.819 139 A HN 0.608 nan 8.150 nan 0.000 0.442 140 A N -0.924 121.616 122.820 -0.467 0.000 2.235 140 A HA 0.046 4.366 4.320 0.000 0.000 0.208 140 A C 1.827 179.170 177.584 -0.402 0.000 1.172 140 A CA 0.851 52.505 52.037 -0.637 0.000 0.786 140 A CB -0.420 17.885 19.000 -1.157 0.000 0.804 140 A HN 0.670 nan 8.150 nan 0.000 0.479 141 Q N -1.006 118.615 119.800 -0.298 0.000 2.230 141 Q HA -0.093 4.248 4.340 0.000 0.000 0.202 141 Q C 1.742 177.614 176.000 -0.214 0.000 0.963 141 Q CA 1.718 57.396 55.803 -0.209 0.000 0.866 141 Q CB -0.154 28.491 28.738 -0.156 0.000 0.931 141 Q HN 0.631 nan 8.270 nan 0.000 0.452 142 T N 0.141 114.519 114.554 -0.294 0.000 2.857 142 T HA -0.082 4.268 4.350 0.000 0.000 0.266 142 T C 1.879 176.406 174.700 -0.289 0.000 1.048 142 T CA 1.533 63.457 62.100 -0.293 0.000 1.139 142 T CB -0.199 68.421 68.868 -0.413 0.000 0.874 142 T HN 0.320 nan 8.240 nan 0.000 0.455 143 T N 1.828 116.153 114.554 -0.382 0.000 2.777 143 T HA -0.051 4.299 4.350 0.000 0.000 0.266 143 T C 1.925 176.203 174.700 -0.704 0.000 1.040 143 T CA 1.019 62.745 62.100 -0.623 0.000 1.141 143 T CB -0.084 68.363 68.868 -0.703 0.000 0.868 143 T HN 0.356 nan 8.240 nan 0.000 0.444 144 K N 0.350 120.460 120.400 -0.484 0.000 2.002 144 K HA -0.216 4.104 4.320 0.000 0.000 0.209 144 K C 2.294 178.786 176.600 -0.180 0.000 1.048 144 K CA 1.726 57.796 56.287 -0.361 0.000 0.930 144 K CB -0.298 32.099 32.500 -0.171 0.000 0.714 144 K HN 0.459 nan 8.250 nan 0.000 0.438 145 H N 0.524 119.477 119.070 -0.195 0.000 2.357 145 H HA -0.165 4.392 4.556 0.000 0.000 0.296 145 H C 2.091 177.353 175.328 -0.111 0.000 1.108 145 H CA 2.395 58.368 56.048 -0.125 0.000 1.273 145 H CB 0.187 29.873 29.762 -0.127 0.000 1.367 145 H HN 0.131 nan 8.280 nan 0.000 0.498 146 K N -0.685 119.709 120.400 -0.008 0.000 2.001 146 K HA -0.145 4.175 4.320 0.000 0.000 0.208 146 K C 1.883 178.510 176.600 0.044 0.000 1.048 146 K CA 1.356 57.634 56.287 -0.015 0.000 0.932 146 K CB -0.118 32.297 32.500 -0.141 0.000 0.715 146 K HN 0.349 nan 8.250 nan 0.000 0.437 147 W N 1.746 122.922 121.300 -0.207 0.000 2.436 147 W HA -0.038 4.623 4.660 0.000 0.000 0.284 147 W C 1.752 178.218 176.519 -0.087 0.000 1.225 147 W CA 0.557 57.776 57.345 -0.211 0.000 1.271 147 W CB -0.659 28.509 29.460 -0.486 0.000 1.114 147 W HN 0.266 nan 8.180 nan 0.000 0.559 148 E N -0.055 120.216 120.200 0.119 0.000 2.118 148 E HA -0.192 4.158 4.350 0.000 0.000 0.195 148 E C 2.284 178.821 176.600 -0.105 0.000 0.992 148 E CA 1.654 58.092 56.400 0.062 0.000 0.804 148 E CB -0.273 29.425 29.700 -0.004 0.000 0.741 148 E HN 0.130 nan 8.360 nan 0.000 0.458 149 A N 1.080 123.836 122.820 -0.106 0.000 1.897 149 A HA 0.060 4.380 4.320 0.000 0.000 0.215 149 A C 2.164 179.706 177.584 -0.070 0.000 1.181 149 A CA 1.260 53.224 52.037 -0.121 0.000 0.620 149 A CB -0.207 18.742 19.000 -0.084 0.000 0.821 149 A HN 0.243 nan 8.150 nan 0.000 0.443 150 A N -1.547 121.282 122.820 0.015 0.000 2.291 150 A HA 0.250 4.570 4.320 0.000 0.000 0.220 150 A C 0.544 178.203 177.584 0.124 0.000 1.262 150 A CA 0.198 52.282 52.037 0.077 0.000 0.867 150 A CB -0.897 18.153 19.000 0.083 0.000 0.888 150 A HN 0.561 nan 8.150 nan 0.000 0.487 151 H N -1.822 117.279 119.070 0.053 0.000 2.731 151 H HA -0.158 4.398 4.556 0.000 0.000 0.305 151 H C 1.323 176.664 175.328 0.022 0.000 1.132 151 H CA 0.703 56.777 56.048 0.043 0.000 1.148 151 H CB -1.831 27.938 29.762 0.012 0.000 1.379 151 H HN 0.348 nan 8.280 nan 0.000 0.398 152 V N -0.128 119.841 119.914 0.092 0.000 2.392 152 V HA -0.316 3.804 4.120 0.000 0.000 0.249 152 V C 2.672 178.772 176.094 0.009 0.000 1.059 152 V CA 2.077 64.353 62.300 -0.041 0.000 1.051 152 V CB -0.676 30.971 31.823 -0.293 0.000 0.658 152 V HN 0.694 nan 8.190 nan 0.000 0.455 153 A N -0.128 122.778 122.820 0.143 0.000 1.908 153 A HA -0.250 4.070 4.320 0.000 0.000 0.218 153 A C 2.128 179.682 177.584 -0.050 0.000 1.181 153 A CA 2.020 54.038 52.037 -0.030 0.000 0.627 153 A CB -0.505 18.421 19.000 -0.123 0.000 0.818 153 A HN 0.531 nan 8.150 nan 0.000 0.445 154 E N -0.066 120.150 120.200 0.027 0.000 2.153 154 E HA -0.168 4.182 4.350 0.000 0.000 0.194 154 E C 2.231 178.826 176.600 -0.008 0.000 0.988 154 E CA 1.504 57.917 56.400 0.021 0.000 0.811 154 E CB -0.236 29.508 29.700 0.073 0.000 0.746 154 E HN 0.788 nan 8.360 nan 0.000 0.466 155 Q N -0.109 119.679 119.800 -0.020 0.000 1.994 155 Q HA -0.047 4.293 4.340 0.000 0.000 0.198 155 Q C 2.274 178.252 176.000 -0.037 0.000 0.976 155 Q CA 1.012 56.792 55.803 -0.037 0.000 0.828 155 Q CB -0.230 28.465 28.738 -0.072 0.000 0.894 155 Q HN 0.238 nan 8.270 nan 0.000 0.432 156 L N 0.604 121.769 121.223 -0.098 0.000 2.129 156 L HA -0.262 4.078 4.340 0.000 0.000 0.212 156 L C 2.694 179.574 176.870 0.017 0.000 1.087 156 L CA 1.261 56.041 54.840 -0.100 0.000 0.757 156 L CB -0.342 41.588 42.059 -0.216 0.000 0.896 156 L HN 0.218 nan 8.230 nan 0.000 0.434 157 R N -0.205 120.287 120.500 -0.014 0.000 2.066 157 R HA -0.159 4.181 4.340 0.000 0.000 0.232 157 R C 2.342 178.650 176.300 0.015 0.000 1.131 157 R CA 1.411 57.508 56.100 -0.005 0.000 0.955 157 R CB -0.237 30.036 30.300 -0.046 0.000 0.851 157 R HN 0.352 nan 8.270 nan 0.000 0.432 158 A N 0.087 122.919 122.820 0.019 0.000 1.902 158 A HA -0.219 4.101 4.320 0.000 0.000 0.217 158 A C 1.983 179.611 177.584 0.073 0.000 1.181 158 A CA 1.340 53.387 52.037 0.017 0.000 0.623 158 A CB -0.863 18.146 19.000 0.015 0.000 0.818 158 A HN 0.612 nan 8.150 nan 0.000 0.443 159 Y N 0.688 121.001 120.300 0.020 0.000 2.049 159 Y HA -0.227 4.323 4.550 0.000 0.000 0.277 159 Y C 1.966 177.945 175.900 0.131 0.000 1.143 159 Y CA 2.149 60.298 58.100 0.081 0.000 1.115 159 Y CB -0.481 38.020 38.460 0.069 0.000 0.975 159 Y HN 0.193 nan 8.280 nan 0.000 0.487 160 L N 0.214 121.608 121.223 0.285 0.000 2.189 160 L HA -0.239 4.101 4.340 0.000 0.000 0.214 160 L C 2.265 179.251 176.870 0.194 0.000 1.097 160 L CA 1.772 56.776 54.840 0.274 0.000 0.764 160 L CB -0.511 41.769 42.059 0.368 0.000 0.900 160 L HN 0.429 nan 8.230 nan 0.000 0.436 161 E N -0.901 119.283 120.200 -0.028 0.000 2.190 161 E HA -0.025 4.325 4.350 0.000 0.000 0.191 161 E C 1.921 178.414 176.600 -0.179 0.000 0.978 161 E CA 0.721 56.918 56.400 -0.339 0.000 0.839 161 E CB 0.158 29.583 29.700 -0.457 0.000 0.787 161 E HN 0.529 nan 8.360 nan 0.000 0.473 162 G N 0.597 109.337 108.800 -0.099 0.000 2.621 162 G HA2 -0.135 3.825 3.960 0.000 0.000 0.209 162 G HA3 -0.135 3.825 3.960 0.000 0.000 0.209 162 G C 1.627 176.493 174.900 -0.056 0.000 1.379 162 G CA 0.676 45.736 45.100 -0.067 0.000 0.766 162 G HN 0.264 nan 8.290 nan 0.000 0.599 163 T N -1.238 113.278 114.554 -0.063 0.000 2.803 163 T HA -0.214 4.137 4.350 0.000 0.000 0.269 163 T C 2.311 176.981 174.700 -0.050 0.000 1.052 163 T CA 1.839 63.942 62.100 0.006 0.000 1.136 163 T CB -0.963 67.979 68.868 0.123 0.000 0.864 163 T HN 0.264 nan 8.240 nan 0.000 0.467 164 c N 1.722 120.092 118.600 -0.384 0.000 2.462 164 c HA 0.002 4.573 4.570 0.000 0.000 0.278 164 c C 2.959 177.057 174.090 0.013 0.000 1.253 164 c CA 0.911 57.073 56.329 -0.278 0.000 1.713 164 c CB -1.363 40.955 42.510 -0.320 0.000 2.049 164 c HN 0.632 nan 8.230 nan 0.000 0.477 165 V N -0.022 119.913 119.914 0.034 0.000 2.490 165 V HA -0.178 3.943 4.120 0.000 0.000 0.250 165 V C 2.089 178.172 176.094 -0.019 0.000 1.061 165 V CA 2.572 64.905 62.300 0.055 0.000 1.064 165 V CB -1.111 30.792 31.823 0.135 0.000 0.670 165 V HN 0.662 nan 8.190 nan 0.000 0.461 166 E N -0.535 119.633 120.200 -0.053 0.000 2.107 166 E HA -0.117 4.234 4.350 0.000 0.000 0.191 166 E C 1.836 178.258 176.600 -0.297 0.000 0.982 166 E CA 1.626 57.928 56.400 -0.164 0.000 0.809 166 E CB -0.252 29.324 29.700 -0.207 0.000 0.756 166 E HN 0.784 nan 8.360 nan 0.000 0.459 167 W N 0.672 121.829 121.300 -0.238 0.000 2.409 167 W HA -0.066 4.594 4.660 0.000 0.000 0.299 167 W C 2.131 178.144 176.519 -0.844 0.000 1.203 167 W CA 0.060 57.112 57.345 -0.487 0.000 1.298 167 W CB -0.265 29.031 29.460 -0.273 0.000 1.127 167 W HN 0.103 nan 8.180 nan 0.000 0.528 168 L N 1.088 122.182 121.223 -0.214 0.000 2.081 168 L HA -0.187 4.153 4.340 0.000 0.000 0.212 168 L C 2.237 178.873 176.870 -0.391 0.000 1.080 168 L CA 1.940 56.651 54.840 -0.215 0.000 0.754 168 L CB -0.592 41.415 42.059 -0.087 0.000 0.893 168 L HN -0.057 nan 8.230 nan 0.000 0.433 169 R N -1.059 119.231 120.500 -0.349 0.000 2.115 169 R HA -0.086 4.254 4.340 0.000 0.000 0.226 169 R C 2.407 178.571 176.300 -0.227 0.000 1.100 169 R CA 1.077 56.981 56.100 -0.327 0.000 0.980 169 R CB -0.252 30.032 30.300 -0.028 0.000 0.875 169 R HN 0.395 nan 8.270 nan 0.000 0.445 170 R N -0.025 120.301 120.500 -0.291 0.000 2.092 170 R HA -0.137 4.204 4.340 0.000 0.000 0.231 170 R C 1.542 177.761 176.300 -0.135 0.000 1.119 170 R CA 1.327 57.296 56.100 -0.219 0.000 0.970 170 R CB -0.062 30.046 30.300 -0.320 0.000 0.864 170 R HN 0.150 nan 8.270 nan 0.000 0.440 171 Y N 0.781 120.939 120.300 -0.238 0.000 2.200 171 Y HA -0.112 4.438 4.550 0.000 0.000 0.290 171 Y C 2.111 177.582 175.900 -0.714 0.000 1.137 171 Y CA 0.682 58.489 58.100 -0.487 0.000 1.163 171 Y CB -0.716 37.426 38.460 -0.530 0.000 0.988 171 Y HN 0.020 nan 8.280 nan 0.000 0.518 172 L N 0.260 121.191 121.223 -0.487 0.000 2.083 172 L HA -0.206 4.135 4.340 0.000 0.000 0.209 172 L C 2.255 178.979 176.870 -0.243 0.000 1.083 172 L CA 2.002 56.502 54.840 -0.566 0.000 0.752 172 L CB -0.532 40.875 42.059 -1.087 0.000 0.899 172 L HN 0.350 nan 8.230 nan 0.000 0.433 173 E N -1.065 119.092 120.200 -0.072 0.000 2.478 173 E HA -0.083 4.268 4.350 0.000 0.000 0.194 173 E C 1.191 177.774 176.600 -0.028 0.000 1.045 173 E CA 0.420 56.858 56.400 0.063 0.000 0.868 173 E CB -0.166 29.633 29.700 0.166 0.000 0.885 173 E HN 0.615 nan 8.360 nan 0.000 0.505 174 N N 0.688 119.324 118.700 -0.107 0.000 2.402 174 N HA 0.010 4.750 4.740 0.000 0.000 0.174 174 N C 1.239 176.665 175.510 -0.141 0.000 1.027 174 N CA 0.614 53.626 53.050 -0.063 0.000 0.891 174 N CB 0.351 38.859 38.487 0.036 0.000 1.016 174 N HN 0.174 nan 8.380 nan 0.000 0.439 175 G N 1.008 109.532 108.800 -0.460 0.000 3.814 175 G HA2 0.038 3.998 3.960 0.000 0.000 0.293 175 G HA3 0.038 3.998 3.960 0.000 0.000 0.293 175 G C 0.880 175.609 174.900 -0.286 0.000 1.243 175 G CA -0.308 44.458 45.100 -0.556 0.000 1.053 175 G HN 0.099 nan 8.290 nan 0.000 0.562 176 K N 0.320 120.639 120.400 -0.134 0.000 2.113 176 K HA -0.172 4.148 4.320 0.000 0.000 0.208 176 K C 1.988 178.585 176.600 -0.005 0.000 1.047 176 K CA 1.631 57.896 56.287 -0.037 0.000 0.928 176 K CB 0.043 32.550 32.500 0.010 0.000 0.716 176 K HN 0.455 nan 8.250 nan 0.000 0.446 177 E N -1.032 119.166 120.200 -0.004 0.000 2.208 177 E HA -0.108 4.243 4.350 0.000 0.000 0.193 177 E C 1.073 177.681 176.600 0.014 0.000 0.988 177 E CA 1.391 57.803 56.400 0.020 0.000 0.828 177 E CB 0.294 30.013 29.700 0.031 0.000 0.763 177 E HN 0.314 nan 8.360 nan 0.000 0.478 178 T N -0.088 114.456 114.554 -0.017 0.000 2.988 178 T HA 0.098 4.449 4.350 0.000 0.000 0.240 178 T C 1.754 176.418 174.700 -0.059 0.000 1.014 178 T CA 0.292 62.372 62.100 -0.034 0.000 1.155 178 T CB 0.039 68.942 68.868 0.058 0.000 0.872 178 T HN 0.048 nan 8.240 nan 0.000 0.440 179 L N 0.642 121.818 121.223 -0.078 0.000 2.202 179 L HA 0.188 4.528 4.340 0.000 0.000 0.205 179 L C 1.732 178.695 176.870 0.155 0.000 1.083 179 L CA 0.887 55.736 54.840 0.015 0.000 0.790 179 L CB -0.277 41.657 42.059 -0.209 0.000 0.942 179 L HN 0.138 nan 8.230 nan 0.000 0.452 180 Q N 1.469 121.327 119.800 0.096 0.000 2.412 180 Q HA 0.122 4.462 4.340 0.000 0.000 0.298 180 Q C -0.178 175.938 176.000 0.192 0.000 0.938 180 Q CA -0.158 55.761 55.803 0.192 0.000 0.968 180 Q CB 0.125 28.967 28.738 0.173 0.000 1.187 180 Q HN 0.386 nan 8.270 nan 0.000 0.421 181 R N -0.838 119.801 120.500 0.232 0.000 2.854 181 R HA 0.626 4.966 4.340 0.000 0.000 0.271 181 R C -0.974 175.524 176.300 0.329 0.000 0.996 181 R CA -0.558 55.680 56.100 0.230 0.000 0.961 181 R CB 1.434 31.837 30.300 0.171 0.000 1.182 181 R HN -0.059 nan 8.270 nan 0.000 0.479 182 T N -0.463 114.257 114.554 0.276 0.000 2.949 182 T HA 0.290 4.641 4.350 0.000 0.000 0.300 182 T C -1.327 173.554 174.700 0.301 0.000 0.988 182 T CA -1.082 61.206 62.100 0.313 0.000 0.993 182 T CB 1.336 70.334 68.868 0.217 0.000 0.984 182 T HN 0.524 nan 8.240 nan 0.000 0.442 183 D N 2.853 123.472 120.400 0.365 0.000 2.359 183 D HA 0.503 5.143 4.640 0.000 0.000 0.230 183 D C 0.592 177.025 176.300 0.221 0.000 1.118 183 D CA -0.299 53.861 54.000 0.266 0.000 0.844 183 D CB 1.308 42.255 40.800 0.246 0.000 1.059 183 D HN 0.894 nan 8.370 nan 0.000 0.493 184 A N 4.070 126.986 122.820 0.159 0.000 2.561 184 A HA 0.292 4.612 4.320 0.000 0.000 0.234 184 A C -2.101 175.484 177.584 0.002 0.000 1.055 184 A CA -0.718 51.358 52.037 0.065 0.000 0.756 184 A CB -0.305 18.745 19.000 0.084 0.000 0.986 184 A HN 0.300 nan 8.150 nan 0.000 0.505 185 P HA 0.120 nan 4.420 nan 0.000 0.268 185 P C -0.750 176.594 177.300 0.073 0.000 1.204 185 P CA -0.028 63.068 63.100 -0.007 0.000 0.768 185 P CB 0.408 31.962 31.700 -0.243 0.000 0.842 186 K N 2.274 122.765 120.400 0.150 0.000 2.292 186 K HA 0.227 4.547 4.320 0.000 0.000 0.290 186 K C 0.493 177.208 176.600 0.191 0.000 1.083 186 K CA 0.050 56.424 56.287 0.145 0.000 0.918 186 K CB -0.325 32.259 32.500 0.139 0.000 1.089 186 K HN 0.479 nan 8.250 nan 0.000 0.473 187 T N 0.801 115.447 114.554 0.155 0.000 2.895 187 T HA 0.536 4.886 4.350 0.000 0.000 0.283 187 T C -0.023 174.821 174.700 0.241 0.000 1.014 187 T CA -0.641 61.558 62.100 0.165 0.000 1.037 187 T CB 1.549 70.457 68.868 0.067 0.000 1.006 187 T HN 0.768 nan 8.240 nan 0.000 0.468 188 H N 1.299 120.489 119.070 0.200 0.000 2.918 188 H HA 0.593 5.149 4.556 0.000 0.000 0.303 188 H C -1.982 173.537 175.328 0.319 0.000 1.380 188 H CA -1.300 54.870 56.048 0.204 0.000 1.134 188 H CB 1.696 31.544 29.762 0.144 0.000 1.842 188 H HN 0.793 nan 8.280 nan 0.000 0.533 189 M N 2.386 122.237 119.600 0.419 0.000 2.324 189 M HA 0.323 4.803 4.480 0.000 0.000 0.288 189 M C -1.407 175.230 176.300 0.563 0.000 1.097 189 M CA -0.380 55.179 55.300 0.432 0.000 0.928 189 M CB 2.236 35.127 32.600 0.485 0.000 1.648 189 M HN 0.921 nan 8.290 nan 0.000 0.460 190 T N -0.256 114.530 114.554 0.386 0.000 2.945 190 T HA 0.513 4.863 4.350 0.000 0.000 0.286 190 T C -0.942 173.716 174.700 -0.070 0.000 1.025 190 T CA -0.563 61.679 62.100 0.236 0.000 1.039 190 T CB 1.522 70.544 68.868 0.258 0.000 1.068 190 T HN 0.752 nan 8.240 nan 0.000 0.497 191 H N 1.379 120.259 119.070 -0.317 0.000 2.800 191 H HA 0.306 4.862 4.556 0.000 0.000 0.322 191 H C -1.440 173.758 175.328 -0.216 0.000 0.979 191 H CA -0.418 55.335 56.048 -0.491 0.000 1.277 191 H CB 0.821 29.979 29.762 -1.007 0.000 1.484 191 H HN 0.801 nan 8.280 nan 0.000 0.512 192 H N 3.407 122.285 119.070 -0.320 0.000 2.495 192 H HA 0.490 5.046 4.556 0.000 0.000 0.348 192 H C -1.121 174.067 175.328 -0.233 0.000 1.113 192 H CA -0.449 55.493 56.048 -0.176 0.000 1.195 192 H CB 1.572 31.235 29.762 -0.166 0.000 1.521 192 H HN 0.730 nan 8.280 nan 0.000 0.509 193 A N 5.495 128.104 122.820 -0.352 0.000 2.316 193 A HA 0.274 4.594 4.320 0.000 0.000 0.311 193 A C 1.008 178.518 177.584 -0.123 0.000 1.339 193 A CA -0.501 51.418 52.037 -0.197 0.000 0.960 193 A CB 0.095 19.008 19.000 -0.144 0.000 1.152 193 A HN 0.600 nan 8.150 nan 0.000 0.547 194 V N 2.363 122.233 119.914 -0.074 0.000 2.261 194 V HA -0.108 4.012 4.120 0.000 0.000 0.246 194 V C 1.322 177.344 176.094 -0.120 0.000 1.047 194 V CA 2.445 64.714 62.300 -0.051 0.000 1.015 194 V CB -0.404 31.372 31.823 -0.078 0.000 0.642 194 V HN 0.872 nan 8.190 nan 0.000 0.446 195 S N -0.892 114.669 115.700 -0.231 0.000 2.851 195 S HA 0.267 4.737 4.470 0.000 0.000 0.313 195 S C 0.360 174.739 174.600 -0.368 0.000 1.163 195 S CA -0.080 57.900 58.200 -0.368 0.000 0.850 195 S CB 1.086 63.846 63.200 -0.734 0.000 1.245 195 S HN 0.537 nan 8.310 nan 0.000 0.558 196 D N 0.556 120.724 120.400 -0.388 0.000 2.378 196 D HA -0.124 4.516 4.640 0.000 0.000 0.227 196 D C 0.887 177.123 176.300 -0.106 0.000 1.012 196 D CA 0.979 54.873 54.000 -0.176 0.000 0.905 196 D CB -0.286 40.489 40.800 -0.042 0.000 0.895 196 D HN 0.833 nan 8.370 nan 0.000 0.532 197 H N -1.291 117.772 119.070 -0.011 0.000 3.207 197 H HA 0.345 4.902 4.556 0.000 0.000 0.237 197 H C 0.053 175.367 175.328 -0.023 0.000 0.959 197 H CA -0.384 55.659 56.048 -0.009 0.000 1.091 197 H CB 0.682 30.440 29.762 -0.007 0.000 1.447 197 H HN -0.020 nan 8.280 nan 0.000 0.477 198 E N 1.258 121.404 120.200 -0.089 0.000 2.202 198 E HA 0.708 5.058 4.350 0.000 0.000 0.272 198 E C -1.050 175.459 176.600 -0.151 0.000 0.951 198 E CA -0.860 55.501 56.400 -0.067 0.000 0.813 198 E CB 2.424 32.107 29.700 -0.028 0.000 1.151 198 E HN 0.442 nan 8.360 nan 0.000 0.398 199 A N 1.725 124.420 122.820 -0.208 0.000 2.515 199 A HA 0.548 4.868 4.320 0.000 0.000 0.298 199 A C -0.766 176.541 177.584 -0.462 0.000 1.059 199 A CA -0.742 51.081 52.037 -0.356 0.000 0.698 199 A CB 1.760 20.480 19.000 -0.466 0.000 1.289 199 A HN 0.488 nan 8.150 nan 0.000 0.404 200 T N 2.101 116.376 114.554 -0.466 0.000 2.806 200 T HA 0.556 4.906 4.350 0.000 0.000 0.290 200 T C -0.388 173.976 174.700 -0.561 0.000 0.966 200 T CA 0.044 61.879 62.100 -0.442 0.000 1.060 200 T CB 0.296 68.990 68.868 -0.290 0.000 0.927 200 T HN 0.411 nan 8.240 nan 0.000 0.485 201 L N 3.473 124.361 121.223 -0.557 0.000 2.319 201 L HA 0.548 4.888 4.340 0.000 0.000 0.281 201 L C 0.263 177.006 176.870 -0.211 0.000 1.005 201 L CA -0.711 53.873 54.840 -0.426 0.000 0.828 201 L CB 1.441 43.198 42.059 -0.503 0.000 1.227 201 L HN 0.442 nan 8.230 nan 0.000 0.415 202 R N 2.738 123.204 120.500 -0.056 0.000 2.338 202 R HA 0.493 4.833 4.340 0.000 0.000 0.317 202 R C -1.162 175.218 176.300 0.134 0.000 0.968 202 R CA -0.395 55.681 56.100 -0.040 0.000 0.849 202 R CB 1.502 31.576 30.300 -0.376 0.000 1.128 202 R HN 0.679 nan 8.270 nan 0.000 0.448 203 c N 6.391 125.117 118.600 0.209 0.000 2.295 203 c HA 0.546 5.116 4.570 0.000 0.000 0.331 203 c C -1.068 172.979 174.090 -0.072 0.000 1.280 203 c CA -0.618 55.758 56.329 0.078 0.000 1.746 203 c CB -0.470 41.982 42.510 -0.097 0.000 2.328 203 c HN 0.910 nan 8.230 nan 0.000 0.521 204 W N 4.182 125.414 121.300 -0.113 0.000 2.573 204 W HA 0.625 5.285 4.660 0.000 0.000 0.326 204 W C -0.108 176.402 176.519 -0.016 0.000 1.049 204 W CA -0.393 56.898 57.345 -0.088 0.000 1.220 204 W CB 1.630 30.825 29.460 -0.441 0.000 1.373 204 W HN 0.902 nan 8.180 nan 0.000 0.507 205 A N 4.743 127.793 122.820 0.384 0.000 2.332 205 A HA 0.842 5.162 4.320 0.000 0.000 0.300 205 A C -1.426 176.507 177.584 0.581 0.000 1.153 205 A CA -0.534 51.678 52.037 0.292 0.000 0.764 205 A CB 0.499 19.482 19.000 -0.028 0.000 1.174 205 A HN 0.673 nan 8.150 nan 0.000 0.467 206 L N 1.125 122.653 121.223 0.508 0.000 2.323 206 L HA 0.622 4.962 4.340 0.000 0.000 0.265 206 L C 0.822 177.917 176.870 0.375 0.000 1.012 206 L CA -0.764 54.340 54.840 0.441 0.000 0.820 206 L CB 2.014 44.246 42.059 0.290 0.000 1.334 206 L HN 0.822 nan 8.230 nan 0.000 0.427 207 S N 0.506 116.313 115.700 0.178 0.000 3.586 207 S HA -0.193 4.277 4.470 0.000 0.000 0.309 207 S C -0.266 174.429 174.600 0.159 0.000 1.195 207 S CA 0.919 59.178 58.200 0.098 0.000 0.895 207 S CB -1.667 61.596 63.200 0.105 0.000 0.983 207 S HN 0.554 nan 8.310 nan 0.000 0.563 208 F N -0.448 119.569 119.950 0.113 0.000 2.399 208 F HA 0.839 5.366 4.527 0.000 0.000 0.328 208 F C -0.415 175.603 175.800 0.364 0.000 1.084 208 F CA -1.543 56.510 58.000 0.087 0.000 1.053 208 F CB 0.588 39.434 39.000 -0.256 0.000 1.209 208 F HN 0.085 nan 8.300 nan 0.000 0.502 209 Y N 3.017 123.573 120.300 0.427 0.000 2.441 209 Y HA 0.562 5.112 4.550 0.000 0.000 0.334 209 Y C -2.991 173.188 175.900 0.465 0.000 1.061 209 Y CA -2.463 55.897 58.100 0.433 0.000 1.032 209 Y CB 2.327 40.957 38.460 0.283 0.000 1.266 209 Y HN 0.500 nan 8.280 nan 0.000 0.441 210 P HA 0.344 nan 4.420 nan 0.000 0.306 210 P C -0.074 177.218 177.300 -0.013 0.000 1.309 210 P CA 0.063 62.798 63.100 -0.607 0.000 0.759 210 P CB 0.857 32.078 31.700 -0.798 0.000 1.314 211 A N -1.387 121.208 122.820 -0.376 0.000 2.125 211 A HA -0.113 4.207 4.320 0.000 0.000 0.219 211 A C 1.059 178.649 177.584 0.010 0.000 1.156 211 A CA 1.120 52.865 52.037 -0.488 0.000 0.671 211 A CB -1.226 17.077 19.000 -1.161 0.000 0.794 211 A HN 0.595 nan 8.150 nan 0.000 0.459 212 E N -0.206 119.979 120.200 -0.026 0.000 2.344 212 E HA 0.522 4.872 4.350 0.000 0.000 0.270 212 E C -0.592 176.032 176.600 0.041 0.000 1.021 212 E CA 0.117 56.495 56.400 -0.037 0.000 0.887 212 E CB 0.215 29.841 29.700 -0.124 0.000 0.997 212 E HN 0.383 nan 8.360 nan 0.000 0.429 213 I N 2.863 123.437 120.570 0.006 0.000 2.800 213 I HA 0.272 4.442 4.170 0.000 0.000 0.294 213 I C -1.522 174.559 176.117 -0.060 0.000 1.538 213 I CA -0.224 61.053 61.300 -0.038 0.000 1.010 213 I CB 2.189 40.063 38.000 -0.209 0.000 1.381 213 I HN 0.506 nan 8.210 nan 0.000 0.462 214 T N 7.152 121.665 114.554 -0.068 0.000 2.809 214 T HA 0.631 4.981 4.350 0.000 0.000 0.284 214 T C -0.969 173.691 174.700 -0.067 0.000 0.992 214 T CA -0.357 61.708 62.100 -0.058 0.000 0.957 214 T CB 1.193 70.034 68.868 -0.044 0.000 0.942 214 T HN 0.210 nan 8.240 nan 0.000 0.439 215 L N 4.037 125.221 121.223 -0.064 0.000 2.313 215 L HA 0.705 5.045 4.340 0.000 0.000 0.283 215 L C 0.416 177.261 176.870 -0.042 0.000 1.013 215 L CA -0.253 54.541 54.840 -0.077 0.000 0.816 215 L CB 1.803 43.811 42.059 -0.085 0.000 1.236 215 L HN 0.793 nan 8.230 nan 0.000 0.419 216 T N -1.704 112.819 114.554 -0.052 0.000 2.916 216 T HA 0.575 4.925 4.350 0.000 0.000 0.305 216 T C -1.131 173.573 174.700 0.006 0.000 1.119 216 T CA -0.776 61.343 62.100 0.032 0.000 1.008 216 T CB 1.023 69.920 68.868 0.049 0.000 1.129 216 T HN 0.284 nan 8.240 nan 0.000 0.480 217 W N 1.051 122.436 121.300 0.143 0.000 2.551 217 W HA 0.619 5.279 4.660 0.000 0.000 0.330 217 W C 0.219 176.859 176.519 0.201 0.000 1.063 217 W CA -0.494 56.966 57.345 0.192 0.000 1.222 217 W CB 1.634 31.199 29.460 0.175 0.000 1.349 217 W HN 0.608 nan 8.180 nan 0.000 0.536 218 Q N 2.091 122.194 119.800 0.505 0.000 2.413 218 Q HA 0.519 4.859 4.340 0.000 0.000 0.276 218 Q C -0.813 175.313 176.000 0.210 0.000 1.099 218 Q CA -1.325 54.661 55.803 0.304 0.000 0.814 218 Q CB 3.000 31.895 28.738 0.263 0.000 1.379 218 Q HN 0.351 nan 8.270 nan 0.000 0.436 219 R N 1.682 122.176 120.500 -0.011 0.000 2.388 219 R HA 0.162 4.502 4.340 0.000 0.000 0.314 219 R C -1.032 175.182 176.300 -0.143 0.000 0.959 219 R CA -0.051 55.871 56.100 -0.297 0.000 0.851 219 R CB 0.514 30.445 30.300 -0.614 0.000 1.168 219 R HN 0.707 nan 8.270 nan 0.000 0.472 220 D N 3.051 123.398 120.400 -0.090 0.000 3.046 220 D HA -0.193 4.448 4.640 0.000 0.000 0.210 220 D C 0.703 177.007 176.300 0.007 0.000 1.124 220 D CA 2.074 56.056 54.000 -0.029 0.000 0.986 220 D CB -0.936 39.838 40.800 -0.044 0.000 1.118 220 D HN 1.020 nan 8.370 nan 0.000 0.416 221 G N -0.455 108.364 108.800 0.031 0.000 2.184 221 G HA2 -0.254 3.706 3.960 0.000 0.000 0.206 221 G HA3 -0.254 3.706 3.960 0.000 0.000 0.206 221 G C -0.142 174.766 174.900 0.014 0.000 0.995 221 G CA 0.132 45.255 45.100 0.038 0.000 0.651 221 G HN 0.415 nan 8.290 nan 0.000 0.511 222 E N 1.786 121.991 120.200 0.009 0.000 2.174 222 E HA 0.433 4.783 4.350 0.000 0.000 0.282 222 E C -0.505 176.113 176.600 0.030 0.000 0.992 222 E CA -0.756 55.648 56.400 0.006 0.000 0.803 222 E CB 1.218 30.916 29.700 -0.004 0.000 1.090 222 E HN 0.271 nan 8.360 nan 0.000 0.396 223 D N 2.657 123.075 120.400 0.029 0.000 2.472 223 D HA -0.058 4.582 4.640 0.000 0.000 0.237 223 D C 0.344 176.691 176.300 0.079 0.000 1.141 223 D CA 0.592 54.627 54.000 0.057 0.000 0.875 223 D CB 0.862 41.679 40.800 0.029 0.000 1.192 223 D HN 0.405 nan 8.370 nan 0.000 0.450 224 Q N 1.116 120.995 119.800 0.132 0.000 2.186 224 Q HA 0.058 4.398 4.340 0.000 0.000 0.241 224 Q C 1.214 177.285 176.000 0.118 0.000 0.849 224 Q CA -0.032 55.855 55.803 0.140 0.000 1.053 224 Q CB 0.550 29.422 28.738 0.222 0.000 1.146 224 Q HN 0.480 nan 8.270 nan 0.000 0.475 225 T N 0.635 115.242 114.554 0.088 0.000 2.649 225 T HA -0.237 4.114 4.350 0.000 0.000 0.268 225 T C 1.672 176.402 174.700 0.051 0.000 1.036 225 T CA 1.378 63.518 62.100 0.067 0.000 1.157 225 T CB 0.042 68.934 68.868 0.041 0.000 0.861 225 T HN 0.340 nan 8.240 nan 0.000 0.445 226 Q N 0.935 120.760 119.800 0.042 0.000 2.291 226 Q HA -0.096 4.244 4.340 0.000 0.000 0.206 226 Q C 0.842 176.858 176.000 0.028 0.000 0.976 226 Q CA 1.323 57.143 55.803 0.029 0.000 0.875 226 Q CB -0.261 28.492 28.738 0.025 0.000 0.927 226 Q HN 0.679 nan 8.270 nan 0.000 0.450 227 D N -0.572 119.852 120.400 0.040 0.000 2.469 227 D HA 0.067 4.708 4.640 0.000 0.000 0.215 227 D C -0.552 175.757 176.300 0.014 0.000 1.154 227 D CA 0.099 54.114 54.000 0.025 0.000 0.832 227 D CB 0.804 41.626 40.800 0.036 0.000 1.008 227 D HN -0.096 nan 8.370 nan 0.000 0.506 228 T N 0.714 115.296 114.554 0.046 0.000 2.767 228 T HA 0.219 4.569 4.350 0.000 0.000 0.284 228 T C -0.153 174.575 174.700 0.047 0.000 0.973 228 T CA -0.641 61.500 62.100 0.068 0.000 0.996 228 T CB 1.794 70.767 68.868 0.175 0.000 0.927 228 T HN 0.017 nan 8.240 nan 0.000 0.456 229 E N 3.132 123.361 120.200 0.048 0.000 2.180 229 E HA 0.353 4.704 4.350 0.000 0.000 0.283 229 E C -1.078 175.522 176.600 -0.000 0.000 1.061 229 E CA -0.642 55.781 56.400 0.039 0.000 0.861 229 E CB 0.357 30.120 29.700 0.105 0.000 1.056 229 E HN 0.280 nan 8.360 nan 0.000 0.407 230 L N 6.160 127.316 121.223 -0.111 0.000 2.362 230 L HA 0.408 4.748 4.340 0.000 0.000 0.275 230 L C -1.023 175.622 176.870 -0.374 0.000 0.998 230 L CA -0.968 53.749 54.840 -0.205 0.000 0.820 230 L CB 1.799 43.802 42.059 -0.094 0.000 1.270 230 L HN 0.472 nan 8.230 nan 0.000 0.415 231 V N 1.472 121.027 119.914 -0.598 0.000 2.612 231 V HA 0.586 4.706 4.120 0.000 0.000 0.301 231 V C 0.058 175.957 176.094 -0.326 0.000 1.046 231 V CA -0.879 61.069 62.300 -0.585 0.000 0.946 231 V CB 1.469 32.693 31.823 -0.999 0.000 1.003 231 V HN 0.920 nan 8.190 nan 0.000 0.459 232 E N 2.547 122.618 120.200 -0.215 0.000 2.465 232 E HA 0.075 4.425 4.350 0.000 0.000 0.260 232 E C 0.054 176.603 176.600 -0.085 0.000 0.980 232 E CA -0.222 56.104 56.400 -0.123 0.000 0.927 232 E CB 0.479 30.128 29.700 -0.085 0.000 0.934 232 E HN 0.878 nan 8.360 nan 0.000 0.459 233 T N 5.315 119.852 114.554 -0.027 0.000 2.933 233 T HA 0.028 4.378 4.350 0.000 0.000 0.306 233 T C 0.055 174.811 174.700 0.094 0.000 1.045 233 T CA 0.310 62.451 62.100 0.068 0.000 1.143 233 T CB 0.105 69.016 68.868 0.071 0.000 1.003 233 T HN 0.535 nan 8.240 nan 0.000 0.540 234 R N 2.786 123.395 120.500 0.182 0.000 2.673 234 R HA 0.524 4.864 4.340 0.000 0.000 0.281 234 R C -3.315 173.136 176.300 0.252 0.000 0.991 234 R CA -2.453 53.757 56.100 0.183 0.000 0.896 234 R CB 1.480 31.849 30.300 0.114 0.000 1.201 234 R HN 0.272 nan 8.270 nan 0.000 0.457 235 P HA 0.041 nan 4.420 nan 0.000 0.271 235 P C -0.011 177.215 177.300 -0.124 0.000 1.216 235 P CA -0.023 63.016 63.100 -0.103 0.000 0.771 235 P CB 1.467 33.134 31.700 -0.055 0.000 0.864 236 A N 2.934 125.612 122.820 -0.237 0.000 2.072 236 A HA 0.322 4.642 4.320 0.000 0.000 0.216 236 A C 1.682 179.196 177.584 -0.117 0.000 1.156 236 A CA 1.275 53.235 52.037 -0.129 0.000 0.701 236 A CB -1.086 17.834 19.000 -0.134 0.000 0.816 236 A HN 0.686 nan 8.150 nan 0.000 0.458 237 G N 0.100 108.801 108.800 -0.165 0.000 2.213 237 G HA2 -0.254 3.706 3.960 0.000 0.000 0.226 237 G HA3 -0.254 3.706 3.960 0.000 0.000 0.226 237 G C 0.278 175.101 174.900 -0.129 0.000 0.992 237 G CA 0.710 45.736 45.100 -0.123 0.000 0.632 237 G HN 0.850 nan 8.290 nan 0.000 0.511 238 D N -0.269 120.039 120.400 -0.154 0.000 2.501 238 D HA 0.464 5.105 4.640 0.000 0.000 0.226 238 D C 1.610 177.815 176.300 -0.157 0.000 1.198 238 D CA 0.467 54.390 54.000 -0.128 0.000 0.830 238 D CB -0.232 40.511 40.800 -0.095 0.000 1.014 238 D HN 1.554 nan 8.370 nan 0.000 0.496 239 G N 0.186 108.854 108.800 -0.221 0.000 2.258 239 G HA2 -0.276 3.684 3.960 0.000 0.000 0.233 239 G HA3 -0.276 3.684 3.960 0.000 0.000 0.233 239 G C 0.574 175.279 174.900 -0.325 0.000 1.006 239 G CA 0.391 45.350 45.100 -0.235 0.000 0.620 239 G HN 0.837 nan 8.290 nan 0.000 0.511 240 T N -1.225 113.115 114.554 -0.356 0.000 2.897 240 T HA 0.780 5.130 4.350 0.000 0.000 0.278 240 T C -0.098 174.124 174.700 -0.797 0.000 0.981 240 T CA -0.599 61.283 62.100 -0.362 0.000 0.973 240 T CB 1.947 70.719 68.868 -0.160 0.000 1.092 240 T HN 0.433 nan 8.240 nan 0.000 0.543 241 F N -0.314 119.370 119.950 -0.444 0.000 2.598 241 F HA 0.613 5.140 4.527 0.000 0.000 0.327 241 F C 0.418 175.773 175.800 -0.742 0.000 1.057 241 F CA -0.993 56.649 58.000 -0.597 0.000 0.957 241 F CB 2.404 41.014 39.000 -0.650 0.000 1.278 241 F HN 0.570 nan 8.300 nan 0.000 0.484 242 Q N 1.113 120.896 119.800 -0.028 0.000 2.423 242 Q HA 0.650 4.990 4.340 0.000 0.000 0.278 242 Q C -1.402 174.856 176.000 0.431 0.000 1.097 242 Q CA -1.292 54.694 55.803 0.305 0.000 0.809 242 Q CB 3.772 32.704 28.738 0.324 0.000 1.391 242 Q HN 0.519 nan 8.270 nan 0.000 0.428 243 K N 1.282 121.977 120.400 0.491 0.000 2.587 243 K HA 0.491 4.811 4.320 0.000 0.000 0.276 243 K C -2.005 174.667 176.600 0.120 0.000 0.956 243 K CA -0.619 55.793 56.287 0.208 0.000 0.857 243 K CB 1.931 34.553 32.500 0.203 0.000 1.431 243 K HN 0.758 nan 8.250 nan 0.000 0.420 244 W N 0.635 121.800 121.300 -0.225 0.000 3.118 244 W HA 0.815 5.475 4.660 0.000 0.000 0.328 244 W C -1.975 174.405 176.519 -0.232 0.000 1.239 244 W CA -1.035 56.050 57.345 -0.433 0.000 1.176 244 W CB 1.252 30.044 29.460 -1.113 0.000 1.433 244 W HN 0.687 nan 8.180 nan 0.000 0.562 245 A N 1.275 124.267 122.820 0.287 0.000 2.449 245 A HA 0.909 5.230 4.320 0.000 0.000 0.302 245 A C -1.470 176.501 177.584 0.645 0.000 1.048 245 A CA -0.490 51.779 52.037 0.385 0.000 0.708 245 A CB 1.435 20.601 19.000 0.276 0.000 1.274 245 A HN 1.420 nan 8.150 nan 0.000 0.410 246 A N 1.025 124.117 122.820 0.454 0.000 2.449 246 A HA 0.820 5.140 4.320 0.000 0.000 0.302 246 A C -0.505 176.921 177.584 -0.263 0.000 1.048 246 A CA -0.197 51.887 52.037 0.080 0.000 0.708 246 A CB 1.391 20.415 19.000 0.041 0.000 1.274 246 A HN 2.168 nan 8.150 nan 0.000 0.410 247 V N -0.519 118.972 119.914 -0.705 0.000 2.914 247 V HA 0.851 4.971 4.120 0.000 0.000 0.314 247 V C -0.502 175.249 176.094 -0.573 0.000 1.084 247 V CA -0.882 61.023 62.300 -0.658 0.000 0.963 247 V CB 1.518 32.791 31.823 -0.916 0.000 1.025 247 V HN 0.663 nan 8.190 nan 0.000 0.432 248 V N 3.945 123.622 119.914 -0.394 0.000 2.350 248 V HA 0.643 4.763 4.120 0.000 0.000 0.276 248 V C 0.096 175.992 176.094 -0.331 0.000 1.028 248 V CA -0.088 62.016 62.300 -0.327 0.000 0.860 248 V CB 1.322 33.031 31.823 -0.190 0.000 0.990 248 V HN 1.068 nan 8.190 nan 0.000 0.453 249 V N 4.326 124.006 119.914 -0.391 0.000 2.823 249 V HA 0.802 4.922 4.120 0.000 0.000 0.312 249 V C -2.868 173.136 176.094 -0.150 0.000 1.072 249 V CA -2.847 59.244 62.300 -0.349 0.000 0.937 249 V CB 2.295 33.694 31.823 -0.706 0.000 1.013 249 V HN 0.637 nan 8.190 nan 0.000 0.430 250 P HA 0.316 nan 4.420 nan 0.000 0.275 250 P C -0.094 177.232 177.300 0.043 0.000 1.227 250 P CA 0.131 63.250 63.100 0.032 0.000 0.781 250 P CB 0.751 32.492 31.700 0.068 0.000 0.906 251 S N 1.644 117.376 115.700 0.054 0.000 2.552 251 S HA 0.306 4.776 4.470 0.000 0.000 0.289 251 S C 1.621 176.273 174.600 0.088 0.000 1.304 251 S CA 1.363 59.607 58.200 0.075 0.000 1.063 251 S CB -0.613 62.628 63.200 0.069 0.000 0.848 251 S HN 0.901 nan 8.310 nan 0.000 0.499 252 G N 2.638 111.501 108.800 0.105 0.000 2.299 252 G HA2 -0.271 3.689 3.960 0.000 0.000 0.237 252 G HA3 -0.271 3.689 3.960 0.000 0.000 0.237 252 G C 0.589 175.567 174.900 0.131 0.000 1.027 252 G CA 0.400 45.564 45.100 0.107 0.000 0.619 252 G HN 0.646 nan 8.290 nan 0.000 0.513 253 Q N 0.087 119.975 119.800 0.146 0.000 2.320 253 Q HA 0.229 4.569 4.340 0.000 0.000 0.201 253 Q C 1.855 178.031 176.000 0.294 0.000 0.910 253 Q CA 0.424 56.345 55.803 0.196 0.000 0.946 253 Q CB 0.159 29.025 28.738 0.213 0.000 1.062 253 Q HN 0.687 nan 8.270 nan 0.000 0.503 254 E N 0.723 121.072 120.200 0.249 0.000 2.204 254 E HA -0.242 4.109 4.350 0.000 0.000 0.195 254 E C 1.610 178.441 176.600 0.386 0.000 0.990 254 E CA 1.277 57.850 56.400 0.289 0.000 0.821 254 E CB 0.108 29.981 29.700 0.288 0.000 0.750 254 E HN 0.426 nan 8.360 nan 0.000 0.477 255 Q N -0.073 119.910 119.800 0.305 0.000 2.435 255 Q HA 0.029 4.369 4.340 0.000 0.000 0.207 255 Q C 1.530 177.659 176.000 0.215 0.000 0.956 255 Q CA 0.750 56.702 55.803 0.248 0.000 0.917 255 Q CB 0.094 28.934 28.738 0.169 0.000 0.997 255 Q HN 0.082 nan 8.270 nan 0.000 0.497 256 R N -0.703 119.931 120.500 0.224 0.000 2.240 256 R HA 0.087 4.427 4.340 0.000 0.000 0.203 256 R C -0.276 176.030 176.300 0.010 0.000 1.011 256 R CA 0.366 56.503 56.100 0.062 0.000 1.007 256 R CB 0.217 30.474 30.300 -0.071 0.000 0.911 256 R HN 0.250 nan 8.270 nan 0.000 0.468 257 Y N 0.253 120.672 120.300 0.199 0.000 2.361 257 Y HA 0.238 4.788 4.550 0.000 0.000 0.332 257 Y C 0.592 176.715 175.900 0.371 0.000 1.101 257 Y CA -0.634 57.650 58.100 0.307 0.000 1.137 257 Y CB 1.887 40.521 38.460 0.291 0.000 1.207 257 Y HN -0.140 nan 8.280 nan 0.000 0.463 258 T N -0.724 114.127 114.554 0.494 0.000 2.912 258 T HA 0.441 4.791 4.350 0.000 0.000 0.299 258 T C -1.113 173.453 174.700 -0.223 0.000 1.052 258 T CA -0.847 61.325 62.100 0.120 0.000 0.996 258 T CB 1.015 69.856 68.868 -0.045 0.000 1.070 258 T HN 0.811 nan 8.240 nan 0.000 0.465 259 c N 4.470 122.668 118.600 -0.671 0.000 2.330 259 c HA 0.617 5.187 4.570 0.000 0.000 0.344 259 c C -0.349 173.326 174.090 -0.691 0.000 1.273 259 c CA -0.308 55.426 56.329 -0.991 0.000 1.879 259 c CB -0.839 40.973 42.510 -1.163 0.000 2.376 259 c HN 0.989 nan 8.230 nan 0.000 0.534 260 H N 4.235 123.114 119.070 -0.318 0.000 2.505 260 H HA 0.538 5.095 4.556 0.000 0.000 0.338 260 H C -0.884 174.349 175.328 -0.159 0.000 1.057 260 H CA -0.266 55.679 56.048 -0.172 0.000 1.202 260 H CB 1.822 31.519 29.762 -0.107 0.000 1.466 260 H HN 0.521 nan 8.280 nan 0.000 0.499 261 V N 4.313 124.212 119.914 -0.024 0.000 2.443 261 V HA 0.215 4.336 4.120 0.000 0.000 0.293 261 V C -0.319 175.760 176.094 -0.026 0.000 1.021 261 V CA -0.790 61.474 62.300 -0.059 0.000 0.848 261 V CB 1.858 33.625 31.823 -0.093 0.000 0.998 261 V HN 0.708 nan 8.190 nan 0.000 0.424 262 Q N 3.273 123.055 119.800 -0.030 0.000 2.331 262 Q HA 0.664 5.004 4.340 0.000 0.000 0.267 262 Q C -1.191 174.815 176.000 0.010 0.000 1.006 262 Q CA -0.620 55.176 55.803 -0.011 0.000 0.818 262 Q CB 2.731 31.455 28.738 -0.024 0.000 1.276 262 Q HN 0.852 nan 8.270 nan 0.000 0.450 263 H N 0.103 119.121 119.070 -0.087 0.000 2.980 263 H HA 0.125 4.681 4.556 0.000 0.000 0.367 263 H C 0.091 175.396 175.328 -0.039 0.000 1.206 263 H CA -0.482 55.513 56.048 -0.088 0.000 1.126 263 H CB 1.845 31.539 29.762 -0.114 0.000 1.838 263 H HN 0.694 nan 8.280 nan 0.000 0.552 264 E N 1.546 121.354 120.200 -0.652 0.000 2.265 264 E HA -0.064 4.287 4.350 0.000 0.000 0.196 264 E C 0.879 177.427 176.600 -0.086 0.000 0.996 264 E CA 1.169 57.356 56.400 -0.354 0.000 0.832 264 E CB -0.158 29.286 29.700 -0.427 0.000 0.756 264 E HN 0.751 nan 8.360 nan 0.000 0.491 265 G N 0.014 108.912 108.800 0.163 0.000 3.393 265 G HA2 0.221 4.181 3.960 0.000 0.000 0.255 265 G HA3 0.221 4.181 3.960 0.000 0.000 0.255 265 G C 0.003 175.020 174.900 0.195 0.000 1.097 265 G CA -0.383 44.873 45.100 0.260 0.000 0.780 265 G HN -0.015 nan 8.290 nan 0.000 0.540 266 L N 1.564 122.880 121.223 0.154 0.000 2.287 266 L HA 0.342 4.682 4.340 0.000 0.000 0.287 266 L C -0.978 175.925 176.870 0.054 0.000 1.022 266 L CA -1.864 53.030 54.840 0.090 0.000 0.814 266 L CB 2.516 44.621 42.059 0.077 0.000 1.217 266 L HN -0.057 nan 8.230 nan 0.000 0.420 267 P HA -0.053 nan 4.420 nan 0.000 0.218 267 P C -0.408 176.905 177.300 0.022 0.000 1.152 267 P CA 1.019 64.137 63.100 0.030 0.000 0.826 267 P CB 0.349 32.066 31.700 0.030 0.000 0.790 268 K N 1.231 121.645 120.400 0.024 0.000 2.376 268 K HA 0.424 4.744 4.320 0.000 0.000 0.257 268 K C -2.613 174.000 176.600 0.022 0.000 0.939 268 K CA -2.429 53.870 56.287 0.020 0.000 0.809 268 K CB 1.339 33.851 32.500 0.019 0.000 1.121 268 K HN -0.046 nan 8.250 nan 0.000 0.425 269 P HA -0.027 nan 4.420 nan 0.000 0.264 269 P C -0.639 176.679 177.300 0.029 0.000 1.183 269 P CA 0.079 63.194 63.100 0.025 0.000 0.763 269 P CB 0.543 32.259 31.700 0.026 0.000 0.807 270 L N 2.694 123.923 121.223 0.010 0.000 2.375 270 L HA 0.348 4.688 4.340 0.000 0.000 0.271 270 L C 0.921 177.759 176.870 -0.053 0.000 1.107 270 L CA 0.052 54.883 54.840 -0.015 0.000 0.806 270 L CB 0.797 42.838 42.059 -0.031 0.000 1.146 270 L HN 0.306 nan 8.230 nan 0.000 0.447 271 T N 3.788 118.289 114.554 -0.089 0.000 2.815 271 T HA 0.574 4.924 4.350 0.000 0.000 0.289 271 T C -0.545 174.039 174.700 -0.192 0.000 1.000 271 T CA -0.420 61.532 62.100 -0.245 0.000 0.958 271 T CB 0.822 69.598 68.868 -0.154 0.000 0.944 271 T HN 0.107 nan 8.240 nan 0.000 0.442 272 L N 3.347 124.419 121.223 -0.251 0.000 2.317 272 L HA 0.656 4.997 4.340 0.000 0.000 0.281 272 L C 0.372 177.207 176.870 -0.059 0.000 1.024 272 L CA -0.439 54.327 54.840 -0.124 0.000 0.810 272 L CB 1.451 43.444 42.059 -0.109 0.000 1.240 272 L HN 0.379 nan 8.230 nan 0.000 0.427 273 R N 1.583 122.114 120.500 0.052 0.000 2.807 273 R HA 0.308 4.648 4.340 0.000 0.000 0.276 273 R C -1.444 175.006 176.300 0.251 0.000 0.979 273 R CA -0.757 55.443 56.100 0.168 0.000 0.928 273 R CB 1.736 32.107 30.300 0.118 0.000 1.191 273 R HN 0.696 nan 8.270 nan 0.000 0.471 274 W N 6.506 127.910 121.300 0.173 0.000 2.481 274 W HA 0.058 4.718 4.660 0.000 0.000 0.320 274 W C -0.195 176.388 176.519 0.107 0.000 1.209 274 W CA 0.066 57.505 57.345 0.156 0.000 1.400 274 W CB 0.455 30.037 29.460 0.204 0.000 1.361 274 W HN 0.728 nan 8.180 nan 0.000 0.456 275 E N 0.000 119.938 120.200 -0.437 0.000 2.725 275 E HA 0.000 4.350 4.350 0.000 0.000 0.291 275 E CA 0.000 56.166 56.400 -0.391 0.000 0.976 275 E CB 0.000 29.307 29.700 -0.655 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440