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 1im3_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 -0.001 0.000 0.244 1 G C 0.000 174.739 174.900 -0.268 0.000 0.946 1 G CA 0.000 45.014 45.100 -0.144 0.000 0.502 2 S N 0.129 115.666 115.700 -0.271 0.000 2.610 2 S HA 0.755 5.224 4.470 -0.001 0.000 0.273 2 S C -0.471 173.860 174.600 -0.448 0.000 1.274 2 S CA -0.386 57.679 58.200 -0.226 0.000 1.023 2 S CB 1.230 64.368 63.200 -0.102 0.000 0.962 2 S HN 0.692 nan 8.310 nan 0.000 0.523 3 H N -0.010 119.063 119.070 0.004 0.000 2.907 3 H HA 0.759 5.315 4.556 -0.001 0.000 0.361 3 H C -0.465 174.848 175.328 -0.024 0.000 1.194 3 H CA -0.604 55.431 56.048 -0.022 0.000 1.152 3 H CB 1.984 31.696 29.762 -0.083 0.000 1.867 3 H HN 0.901 nan 8.280 nan 0.000 0.561 4 S N 0.653 116.445 115.700 0.153 0.000 2.579 4 S HA 0.596 5.065 4.470 -0.001 0.000 0.272 4 S C -0.832 173.846 174.600 0.130 0.000 1.141 4 S CA -0.967 57.300 58.200 0.112 0.000 0.843 4 S CB 2.689 65.943 63.200 0.090 0.000 1.122 4 S HN 0.601 nan 8.310 nan 0.000 0.468 5 M N 2.137 121.820 119.600 0.138 0.000 2.395 5 M HA 0.652 5.131 4.480 -0.001 0.000 0.307 5 M C -1.585 174.781 176.300 0.109 0.000 1.091 5 M CA -0.363 55.035 55.300 0.164 0.000 0.919 5 M CB 1.572 34.300 32.600 0.214 0.000 1.662 5 M HN 0.816 nan 8.290 nan 0.000 0.440 6 R N 3.304 123.803 120.500 -0.001 0.000 2.698 6 R HA 0.456 4.795 4.340 -0.001 0.000 0.275 6 R C -2.129 173.836 176.300 -0.557 0.000 1.001 6 R CA -0.643 55.293 56.100 -0.274 0.000 0.896 6 R CB 2.035 32.041 30.300 -0.490 0.000 1.218 6 R HN 0.702 nan 8.270 nan 0.000 0.462 7 Y N 1.087 121.041 120.300 -0.577 0.000 2.393 7 Y HA 0.506 5.056 4.550 -0.001 0.000 0.341 7 Y C -0.398 174.851 175.900 -1.085 0.000 0.988 7 Y CA -0.581 57.076 58.100 -0.739 0.000 1.078 7 Y CB 1.582 39.568 38.460 -0.789 0.000 1.203 7 Y HN 0.374 nan 8.280 nan 0.000 0.453 8 F N 3.776 123.387 119.950 -0.565 0.000 2.493 8 F HA 0.579 5.106 4.527 -0.001 0.000 0.329 8 F C -1.159 174.258 175.800 -0.639 0.000 1.126 8 F CA -1.061 56.687 58.000 -0.420 0.000 0.937 8 F CB 1.059 39.941 39.000 -0.198 0.000 1.146 8 F HN 0.203 nan 8.300 nan 0.000 0.442 9 F N 0.836 120.850 119.950 0.106 0.000 2.507 9 F HA 0.638 5.164 4.527 -0.001 0.000 0.325 9 F C -0.099 175.683 175.800 -0.031 0.000 1.116 9 F CA -0.866 57.142 58.000 0.013 0.000 0.930 9 F CB 2.296 41.449 39.000 0.255 0.000 1.146 9 F HN 0.215 nan 8.300 nan 0.000 0.447 10 T N 1.437 116.000 114.554 0.015 0.000 2.841 10 T HA 0.464 4.814 4.350 -0.001 0.000 0.285 10 T C -0.903 173.815 174.700 0.030 0.000 0.991 10 T CA -0.779 61.322 62.100 0.001 0.000 0.966 10 T CB 1.651 70.506 68.868 -0.022 0.000 0.962 10 T HN 0.507 nan 8.240 nan 0.000 0.438 11 S N 2.372 118.109 115.700 0.061 0.000 2.561 11 S HA 0.684 5.154 4.470 -0.001 0.000 0.303 11 S C -0.834 173.836 174.600 0.116 0.000 1.110 11 S CA -0.540 57.767 58.200 0.178 0.000 1.034 11 S CB 0.650 63.993 63.200 0.239 0.000 1.010 11 S HN 0.494 nan 8.310 nan 0.000 0.482 12 V N 4.901 124.888 119.914 0.121 0.000 2.407 12 V HA 0.478 4.598 4.120 -0.001 0.000 0.291 12 V C 0.319 176.468 176.094 0.093 0.000 1.018 12 V CA -0.896 61.455 62.300 0.085 0.000 0.842 12 V CB 1.477 33.327 31.823 0.045 0.000 0.996 12 V HN 0.971 nan 8.190 nan 0.000 0.426 13 S N 5.179 120.940 115.700 0.101 0.000 2.576 13 S HA 0.492 4.961 4.470 -0.001 0.000 0.276 13 S C 0.076 174.711 174.600 0.057 0.000 1.339 13 S CA -0.548 57.709 58.200 0.096 0.000 1.039 13 S CB 0.630 63.909 63.200 0.132 0.000 0.902 13 S HN 0.732 nan 8.310 nan 0.000 0.516 14 R N 1.400 121.932 120.500 0.053 0.000 2.653 14 R HA 0.291 4.631 4.340 -0.001 0.000 0.269 14 R C -3.024 173.296 176.300 0.034 0.000 1.603 14 R CA -1.625 54.495 56.100 0.033 0.000 1.671 14 R CB 0.737 31.056 30.300 0.032 0.000 1.300 14 R HN 0.464 nan 8.270 nan 0.000 0.668 15 P HA -0.118 nan 4.420 nan 0.000 0.257 15 P C 0.935 178.251 177.300 0.026 0.000 1.162 15 P CA 1.478 64.600 63.100 0.037 0.000 0.762 15 P CB 0.536 32.260 31.700 0.041 0.000 0.753 16 G N 3.457 112.273 108.800 0.026 0.000 2.189 16 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.267 16 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.267 16 G C 0.682 175.592 174.900 0.018 0.000 0.975 16 G CA -0.052 45.060 45.100 0.020 0.000 0.644 16 G HN 0.600 nan 8.290 nan 0.000 0.537 17 R N 0.008 120.520 120.500 0.020 0.000 2.700 17 R HA 0.493 4.833 4.340 -0.001 0.000 0.399 17 R C 1.067 177.381 176.300 0.023 0.000 1.115 17 R CA 0.365 56.476 56.100 0.018 0.000 1.058 17 R CB 0.531 30.840 30.300 0.015 0.000 1.389 17 R HN 1.411 nan 8.270 nan 0.000 0.582 18 G N 1.065 109.881 108.800 0.026 0.000 2.610 18 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.304 18 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.304 18 G C -0.753 174.171 174.900 0.041 0.000 1.309 18 G CA -0.986 44.133 45.100 0.031 0.000 0.906 18 G HN 0.117 nan 8.290 nan 0.000 0.521 19 E N 0.858 121.087 120.200 0.047 0.000 2.418 19 E HA 0.281 4.631 4.350 -0.001 0.000 0.261 19 E C -1.883 174.765 176.600 0.079 0.000 1.070 19 E CA -0.741 55.696 56.400 0.061 0.000 0.931 19 E CB 0.019 29.758 29.700 0.065 0.000 0.954 19 E HN 0.274 nan 8.360 nan 0.000 0.439 20 P HA 0.049 nan 4.420 nan 0.000 0.269 20 P C -0.246 177.148 177.300 0.156 0.000 1.215 20 P CA -0.080 63.093 63.100 0.121 0.000 0.780 20 P CB 0.453 32.238 31.700 0.143 0.000 0.898 21 R N 2.780 123.368 120.500 0.146 0.000 2.298 21 R HA 0.397 4.736 4.340 -0.001 0.000 0.310 21 R C -1.470 174.985 176.300 0.258 0.000 1.068 21 R CA -0.082 56.115 56.100 0.161 0.000 0.957 21 R CB -0.797 29.559 30.300 0.092 0.000 1.003 21 R HN 0.388 nan 8.270 nan 0.000 0.454 22 F N 6.624 126.660 119.950 0.145 0.000 2.493 22 F HA 0.556 5.083 4.527 -0.001 0.000 0.329 22 F C -1.251 174.687 175.800 0.231 0.000 1.126 22 F CA -1.043 57.084 58.000 0.213 0.000 0.937 22 F CB 1.035 40.204 39.000 0.282 0.000 1.146 22 F HN 0.320 nan 8.300 nan 0.000 0.442 23 I N 5.842 126.193 120.570 -0.365 0.000 2.436 23 I HA 0.580 4.749 4.170 -0.001 0.000 0.289 23 I C -0.544 175.273 176.117 -0.501 0.000 1.010 23 I CA -0.708 60.412 61.300 -0.300 0.000 1.098 23 I CB 1.214 39.134 38.000 -0.134 0.000 1.266 23 I HN 0.763 nan 8.210 nan 0.000 0.434 24 A N 6.734 129.361 122.820 -0.322 0.000 2.355 24 A HA 0.886 5.206 4.320 -0.001 0.000 0.317 24 A C -0.663 176.831 177.584 -0.150 0.000 1.094 24 A CA -0.524 51.346 52.037 -0.279 0.000 0.764 24 A CB 1.941 20.914 19.000 -0.045 0.000 1.230 24 A HN 0.604 nan 8.150 nan 0.000 0.448 25 V N -0.639 119.168 119.914 -0.179 0.000 2.925 25 V HA 0.986 5.106 4.120 -0.001 0.000 0.311 25 V C -0.012 176.038 176.094 -0.074 0.000 1.104 25 V CA -0.138 62.108 62.300 -0.090 0.000 0.954 25 V CB 1.540 33.370 31.823 0.011 0.000 1.022 25 V HN 1.527 nan 8.190 nan 0.000 0.427 26 G N 1.717 110.334 108.800 -0.305 0.000 2.513 26 G HA2 0.712 4.671 3.960 -0.001 0.000 0.317 26 G HA3 0.712 4.671 3.960 -0.001 0.000 0.317 26 G C -1.978 172.735 174.900 -0.311 0.000 1.277 26 G CA -0.622 44.132 45.100 -0.577 0.000 0.955 26 G HN 0.682 nan 8.290 nan 0.000 0.484 27 Y N 0.411 120.762 120.300 0.086 0.000 2.499 27 Y HA 0.552 5.102 4.550 -0.001 0.000 0.347 27 Y C -0.157 175.986 175.900 0.406 0.000 0.987 27 Y CA -0.833 57.492 58.100 0.374 0.000 1.044 27 Y CB 2.950 41.604 38.460 0.323 0.000 1.245 27 Y HN 0.364 nan 8.280 nan 0.000 0.461 28 V N 4.282 124.518 119.914 0.536 0.000 2.378 28 V HA 0.297 4.417 4.120 -0.001 0.000 0.288 28 V C -0.320 175.984 176.094 0.351 0.000 1.016 28 V CA -0.749 61.725 62.300 0.290 0.000 0.840 28 V CB 0.835 32.697 31.823 0.065 0.000 0.994 28 V HN 0.983 nan 8.190 nan 0.000 0.431 29 D N 3.287 123.861 120.400 0.291 0.000 3.771 29 D HA -0.237 4.403 4.640 -0.001 0.000 0.145 29 D C 0.566 177.067 176.300 0.334 0.000 0.892 29 D CA 1.831 55.990 54.000 0.266 0.000 1.080 29 D CB -0.294 40.684 40.800 0.297 0.000 0.498 29 D HN 0.702 nan 8.370 nan 0.000 0.499 30 D N 0.711 121.338 120.400 0.377 0.000 2.388 30 D HA 0.112 4.752 4.640 -0.001 0.000 0.221 30 D C -0.159 176.578 176.300 0.727 0.000 1.133 30 D CA 0.439 54.715 54.000 0.459 0.000 0.831 30 D CB 0.258 41.181 40.800 0.205 0.000 0.962 30 D HN 0.072 nan 8.370 nan 0.000 0.502 31 T N 1.053 116.002 114.554 0.660 0.000 2.772 31 T HA 0.162 4.512 4.350 -0.001 0.000 0.288 31 T C 0.040 174.873 174.700 0.222 0.000 0.994 31 T CA -0.547 61.831 62.100 0.464 0.000 0.951 31 T CB 2.507 71.643 68.868 0.447 0.000 0.933 31 T HN -0.047 nan 8.240 nan 0.000 0.447 32 Q N 2.422 122.087 119.800 -0.225 0.000 2.332 32 Q HA 0.284 4.624 4.340 -0.001 0.000 0.263 32 Q C -0.188 175.705 176.000 -0.179 0.000 0.979 32 Q CA -0.127 55.275 55.803 -0.669 0.000 0.885 32 Q CB 0.334 28.606 28.738 -0.777 0.000 1.218 32 Q HN 0.831 nan 8.270 nan 0.000 0.405 33 F N 2.243 121.991 119.950 -0.337 0.000 2.834 33 F HA 0.320 4.847 4.527 -0.001 0.000 0.332 33 F C -0.566 175.092 175.800 -0.238 0.000 1.056 33 F CA -0.381 57.379 58.000 -0.400 0.000 1.178 33 F CB 0.313 38.932 39.000 -0.635 0.000 1.037 33 F HN 0.195 nan 8.300 nan 0.000 0.580 34 V N 0.348 119.825 119.914 -0.727 0.000 3.188 34 V HA 0.926 5.045 4.120 -0.001 0.000 0.305 34 V C -1.096 174.850 176.094 -0.247 0.000 1.232 34 V CA -1.178 60.901 62.300 -0.368 0.000 1.043 34 V CB 1.980 33.605 31.823 -0.330 0.000 1.068 34 V HN 0.599 nan 8.190 nan 0.000 0.439 35 R N 1.171 121.634 120.500 -0.060 0.000 2.690 35 R HA 0.832 5.172 4.340 -0.001 0.000 0.269 35 R C -2.078 174.301 176.300 0.132 0.000 1.037 35 R CA -0.600 55.492 56.100 -0.014 0.000 0.877 35 R CB 1.498 31.754 30.300 -0.073 0.000 1.255 35 R HN 1.080 nan 8.270 nan 0.000 0.467 36 F N 1.209 121.153 119.950 -0.009 0.000 2.574 36 F HA 0.502 5.028 4.527 -0.001 0.000 0.313 36 F C -1.664 174.170 175.800 0.056 0.000 1.130 36 F CA -0.608 57.431 58.000 0.066 0.000 0.936 36 F CB 2.420 41.525 39.000 0.175 0.000 1.219 36 F HN 0.718 nan 8.300 nan 0.000 0.445 37 D N 2.872 122.917 120.400 -0.591 0.000 2.505 37 D HA 0.180 4.820 4.640 -0.001 0.000 0.250 37 D C 0.671 176.689 176.300 -0.469 0.000 1.164 37 D CA 0.033 53.843 54.000 -0.317 0.000 0.870 37 D CB 2.038 42.709 40.800 -0.215 0.000 1.160 37 D HN 0.556 nan 8.370 nan 0.000 0.549 38 S N 2.647 118.334 115.700 -0.021 0.000 2.440 38 S HA -0.192 4.278 4.470 -0.001 0.000 0.238 38 S C 0.929 175.532 174.600 0.004 0.000 1.010 38 S CA 1.009 59.290 58.200 0.135 0.000 0.972 38 S CB 0.075 63.502 63.200 0.378 0.000 0.774 38 S HN 0.388 nan 8.310 nan 0.000 0.501 39 D N 1.706 122.086 120.400 -0.033 0.000 2.354 39 D HA 0.450 5.090 4.640 -0.001 0.000 0.209 39 D C 0.837 177.093 176.300 -0.074 0.000 1.015 39 D CA 0.596 54.577 54.000 -0.032 0.000 0.867 39 D CB 0.127 40.920 40.800 -0.012 0.000 0.933 39 D HN 0.604 nan 8.370 nan 0.000 0.520 40 A N 0.315 123.051 122.820 -0.141 0.000 2.313 40 A HA 0.560 4.880 4.320 -0.001 0.000 0.261 40 A C 1.492 179.006 177.584 -0.116 0.000 1.090 40 A CA 0.288 52.243 52.037 -0.137 0.000 0.807 40 A CB 0.654 19.543 19.000 -0.184 0.000 1.055 40 A HN 0.118 nan 8.150 nan 0.000 0.492 41 A N 0.573 123.343 122.820 -0.084 0.000 1.929 41 A HA 0.004 4.323 4.320 -0.001 0.000 0.216 41 A C 2.429 179.980 177.584 -0.054 0.000 1.176 41 A CA 2.047 54.050 52.037 -0.057 0.000 0.628 41 A CB -1.122 17.852 19.000 -0.044 0.000 0.816 41 A HN 1.697 nan 8.150 nan 0.000 0.444 42 S N -1.448 114.208 115.700 -0.073 0.000 2.370 42 S HA -0.256 4.214 4.470 -0.001 0.000 0.226 42 S C 1.008 175.600 174.600 -0.014 0.000 1.033 42 S CA 1.572 59.741 58.200 -0.050 0.000 1.011 42 S CB -0.391 62.769 63.200 -0.067 0.000 0.852 42 S HN 0.553 nan 8.310 nan 0.000 0.457 43 Q N 0.223 119.991 119.800 -0.052 0.000 2.494 43 Q HA -0.123 4.216 4.340 -0.001 0.000 0.272 43 Q C -0.466 175.706 176.000 0.286 0.000 1.145 43 Q CA 1.042 56.893 55.803 0.080 0.000 0.943 43 Q CB -1.638 27.171 28.738 0.118 0.000 1.338 43 Q HN 0.778 nan 8.270 nan 0.000 0.492 44 R N -0.648 119.981 120.500 0.214 0.000 2.808 44 R HA 0.579 4.919 4.340 -0.001 0.000 0.272 44 R C -0.043 176.495 176.300 0.396 0.000 0.995 44 R CA -1.242 55.041 56.100 0.306 0.000 0.917 44 R CB 1.013 31.400 30.300 0.145 0.000 1.217 44 R HN 0.092 nan 8.270 nan 0.000 0.471 45 M N 1.918 121.781 119.600 0.439 0.000 2.219 45 M HA 0.102 4.581 4.480 -0.001 0.000 0.353 45 M C -0.771 175.728 176.300 0.331 0.000 1.304 45 M CA 1.051 56.615 55.300 0.440 0.000 1.115 45 M CB 0.418 33.246 32.600 0.381 0.000 1.664 45 M HN 0.392 nan 8.290 nan 0.000 0.459 46 E N 6.137 126.453 120.200 0.193 0.000 2.244 46 E HA 0.546 4.895 4.350 -0.001 0.000 0.266 46 E C -2.556 174.049 176.600 0.009 0.000 0.914 46 E CA -2.192 54.187 56.400 -0.034 0.000 0.794 46 E CB 1.190 30.837 29.700 -0.089 0.000 1.210 46 E HN 0.453 nan 8.360 nan 0.000 0.414 47 P HA 0.186 nan 4.420 nan 0.000 0.279 47 P C -0.220 177.015 177.300 -0.108 0.000 1.239 47 P CA -0.360 62.722 63.100 -0.029 0.000 0.789 47 P CB 0.912 32.512 31.700 -0.168 0.000 0.933 48 R N 0.600 121.020 120.500 -0.133 0.000 2.541 48 R HA 0.493 4.833 4.340 -0.001 0.000 0.332 48 R C -0.086 176.091 176.300 -0.205 0.000 0.951 48 R CA -0.194 55.806 56.100 -0.167 0.000 1.136 48 R CB 0.736 30.927 30.300 -0.182 0.000 1.449 48 R HN 0.540 nan 8.270 nan 0.000 0.531 49 A N 1.052 123.688 122.820 -0.307 0.000 2.422 49 A HA 0.619 4.939 4.320 -0.001 0.000 0.302 49 A C -2.258 175.035 177.584 -0.484 0.000 1.041 49 A CA -1.291 50.468 52.037 -0.462 0.000 0.708 49 A CB 1.982 20.472 19.000 -0.850 0.000 1.257 49 A HN -0.194 nan 8.150 nan 0.000 0.414 50 P HA -0.163 nan 4.420 nan 0.000 0.216 50 P C 1.442 178.693 177.300 -0.081 0.000 1.153 50 P CA 1.787 64.809 63.100 -0.130 0.000 0.858 50 P CB -0.090 31.602 31.700 -0.014 0.000 0.789 51 W N -0.896 120.420 121.300 0.026 0.000 2.468 51 W HA -0.008 4.652 4.660 -0.001 0.000 0.262 51 W C 1.289 177.831 176.519 0.038 0.000 1.241 51 W CA 0.103 57.462 57.345 0.022 0.000 1.232 51 W CB -1.408 28.047 29.460 -0.008 0.000 1.124 51 W HN -0.053 nan 8.180 nan 0.000 0.597 52 I N 1.557 121.964 120.570 -0.272 0.000 3.226 52 I HA -0.047 4.123 4.170 -0.001 0.000 0.277 52 I C 2.150 178.394 176.117 0.212 0.000 1.243 52 I CA 0.953 62.208 61.300 -0.075 0.000 1.459 52 I CB -0.312 37.562 38.000 -0.210 0.000 1.093 52 I HN -0.126 nan 8.210 nan 0.000 0.453 53 E N 0.257 120.553 120.200 0.159 0.000 2.338 53 E HA -0.229 4.121 4.350 -0.001 0.000 0.197 53 E C 1.546 178.285 176.600 0.232 0.000 1.007 53 E CA 0.772 57.304 56.400 0.219 0.000 0.849 53 E CB -0.051 29.679 29.700 0.049 0.000 0.774 53 E HN 0.707 nan 8.360 nan 0.000 0.506 54 Q N 0.725 120.638 119.800 0.187 0.000 2.482 54 Q HA 0.043 4.383 4.340 -0.001 0.000 0.209 54 Q C 0.056 176.156 176.000 0.167 0.000 0.961 54 Q CA 0.351 56.252 55.803 0.163 0.000 0.945 54 Q CB 0.165 28.985 28.738 0.137 0.000 1.012 54 Q HN -0.005 nan 8.270 nan 0.000 0.515 55 E N 1.791 122.099 120.200 0.179 0.000 2.313 55 E HA 0.250 4.599 4.350 -0.001 0.000 0.276 55 E C 0.257 177.018 176.600 0.268 0.000 1.031 55 E CA 0.108 56.533 56.400 0.042 0.000 0.857 55 E CB 1.136 30.487 29.700 -0.581 0.000 1.040 55 E HN 0.352 nan 8.360 nan 0.000 0.408 56 G N 2.682 111.616 108.800 0.223 0.000 2.653 56 G HA2 0.137 4.096 3.960 -0.001 0.000 0.265 56 G HA3 0.137 4.096 3.960 -0.001 0.000 0.265 56 G C -1.595 173.546 174.900 0.402 0.000 1.237 56 G CA -0.902 44.371 45.100 0.287 0.000 0.946 56 G HN 0.296 nan 8.290 nan 0.000 0.522 57 P HA -0.068 nan 4.420 nan 0.000 0.216 57 P C 1.304 178.771 177.300 0.280 0.000 1.150 57 P CA 1.272 64.577 63.100 0.342 0.000 0.837 57 P CB 0.203 32.031 31.700 0.214 0.000 0.786 58 E N -1.682 118.645 120.200 0.213 0.000 2.150 58 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 58 E C 1.931 178.607 176.600 0.127 0.000 0.985 58 E CA 0.861 57.353 56.400 0.154 0.000 0.814 58 E CB -1.225 28.556 29.700 0.135 0.000 0.752 58 E HN 0.350 nan 8.360 nan 0.000 0.466 59 Y N -0.260 120.037 120.300 -0.005 0.000 2.114 59 Y HA -0.262 4.288 4.550 -0.001 0.000 0.284 59 Y C 1.573 177.321 175.900 -0.254 0.000 1.143 59 Y CA 1.731 59.718 58.100 -0.188 0.000 1.135 59 Y CB -0.339 37.931 38.460 -0.316 0.000 0.980 59 Y HN 0.051 nan 8.280 nan 0.000 0.499 60 W N 0.874 122.313 121.300 0.231 0.000 2.388 60 W HA -0.161 4.499 4.660 -0.000 0.000 0.294 60 W C 2.161 178.688 176.519 0.013 0.000 1.212 60 W CA 1.095 58.509 57.345 0.115 0.000 1.271 60 W CB -0.346 29.217 29.460 0.171 0.000 1.126 60 W HN 0.078 nan 8.180 nan 0.000 0.535 61 D N -0.524 119.998 120.400 0.202 0.000 2.144 61 D HA -0.101 4.539 4.640 -0.001 0.000 0.200 61 D C 2.373 178.678 176.300 0.009 0.000 0.978 61 D CA 1.742 55.807 54.000 0.109 0.000 0.833 61 D CB -1.008 39.848 40.800 0.094 0.000 0.961 61 D HN 0.246 nan 8.370 nan 0.000 0.470 62 G N 1.205 109.969 108.800 -0.061 0.000 2.404 62 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.215 62 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.215 62 G C 1.539 176.312 174.900 -0.212 0.000 1.174 62 G CA 0.421 45.438 45.100 -0.138 0.000 0.780 62 G HN 0.122 nan 8.290 nan 0.000 0.537 63 E N 0.558 120.562 120.200 -0.327 0.000 2.110 63 E HA -0.085 4.265 4.350 -0.001 0.000 0.193 63 E C 2.743 179.242 176.600 -0.168 0.000 0.988 63 E CA 1.266 57.467 56.400 -0.332 0.000 0.804 63 E CB -0.830 28.574 29.700 -0.494 0.000 0.745 63 E HN 0.323 nan 8.360 nan 0.000 0.458 64 T N 1.201 115.726 114.554 -0.048 0.000 2.708 64 T HA -0.170 4.179 4.350 -0.001 0.000 0.266 64 T C 1.963 176.597 174.700 -0.110 0.000 1.037 64 T CA 1.569 63.665 62.100 -0.007 0.000 1.146 64 T CB -0.103 68.832 68.868 0.111 0.000 0.865 64 T HN 0.169 nan 8.240 nan 0.000 0.435 65 R N 1.077 121.524 120.500 -0.088 0.000 2.073 65 R HA -0.061 4.279 4.340 -0.001 0.000 0.234 65 R C 2.311 178.528 176.300 -0.138 0.000 1.134 65 R CA 1.451 57.492 56.100 -0.098 0.000 0.952 65 R CB -0.061 30.198 30.300 -0.069 0.000 0.850 65 R HN 0.297 nan 8.270 nan 0.000 0.433 66 K N -0.109 120.199 120.400 -0.153 0.000 2.057 66 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 66 K C 2.033 178.524 176.600 -0.183 0.000 1.050 66 K CA 1.328 57.532 56.287 -0.138 0.000 0.935 66 K CB -0.225 32.174 32.500 -0.167 0.000 0.715 66 K HN 0.077 nan 8.250 nan 0.000 0.439 67 V N 1.943 121.672 119.914 -0.308 0.000 2.427 67 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 67 V C 1.826 177.647 176.094 -0.456 0.000 1.051 67 V CA 1.742 63.821 62.300 -0.368 0.000 1.048 67 V CB -0.185 31.444 31.823 -0.325 0.000 0.666 67 V HN 0.264 nan 8.190 nan 0.000 0.456 68 K N -0.004 120.092 120.400 -0.507 0.000 2.097 68 K HA -0.105 4.214 4.320 -0.001 0.000 0.206 68 K C 2.221 178.631 176.600 -0.317 0.000 1.049 68 K CA 1.416 57.428 56.287 -0.458 0.000 0.933 68 K CB -0.396 31.942 32.500 -0.269 0.000 0.717 68 K HN 0.555 nan 8.250 nan 0.000 0.442 69 A N 0.984 123.679 122.820 -0.208 0.000 1.930 69 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 69 A C 1.665 179.127 177.584 -0.202 0.000 1.175 69 A CA 1.477 53.416 52.037 -0.164 0.000 0.627 69 A CB -0.660 18.274 19.000 -0.110 0.000 0.815 69 A HN 0.256 nan 8.150 nan 0.000 0.443 70 H N -0.664 118.179 119.070 -0.379 0.000 2.387 70 H HA -0.073 4.483 4.556 -0.001 0.000 0.299 70 H C 2.586 177.547 175.328 -0.611 0.000 1.090 70 H CA 1.444 57.214 56.048 -0.463 0.000 1.332 70 H CB -0.305 29.212 29.762 -0.409 0.000 1.386 70 H HN 0.493 nan 8.280 nan 0.000 0.516 71 S N -0.307 114.923 115.700 -0.784 0.000 2.370 71 S HA -0.190 4.279 4.470 -0.001 0.000 0.226 71 S C 1.995 176.325 174.600 -0.449 0.000 1.033 71 S CA 1.226 58.712 58.200 -1.190 0.000 1.011 71 S CB 0.021 62.559 63.200 -1.105 0.000 0.852 71 S HN 0.377 nan 8.310 nan 0.000 0.457 72 Q N 0.458 120.071 119.800 -0.312 0.000 2.123 72 Q HA -0.047 4.293 4.340 -0.001 0.000 0.199 72 Q C 2.572 178.495 176.000 -0.129 0.000 0.966 72 Q CA 1.851 57.553 55.803 -0.169 0.000 0.845 72 Q CB -1.357 27.297 28.738 -0.140 0.000 0.907 72 Q HN 0.885 nan 8.270 nan 0.000 0.439 73 T N -1.670 112.772 114.554 -0.186 0.000 2.867 73 T HA -0.144 4.205 4.350 -0.001 0.000 0.268 73 T C 1.621 176.299 174.700 -0.037 0.000 1.057 73 T CA 1.218 63.230 62.100 -0.146 0.000 1.136 73 T CB -0.265 68.465 68.868 -0.230 0.000 0.874 73 T HN 0.193 nan 8.240 nan 0.000 0.466 74 H N 1.028 120.092 119.070 -0.010 0.000 2.423 74 H HA 0.203 4.758 4.556 -0.001 0.000 0.297 74 H C 2.528 177.890 175.328 0.057 0.000 1.075 74 H CA 1.217 57.316 56.048 0.085 0.000 1.342 74 H CB -0.276 29.597 29.762 0.186 0.000 1.395 74 H HN 0.409 nan 8.280 nan 0.000 0.530 75 R N 0.467 121.046 120.500 0.131 0.000 2.081 75 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 75 R C 2.083 178.408 176.300 0.043 0.000 1.131 75 R CA 1.219 57.366 56.100 0.078 0.000 0.960 75 R CB -0.076 30.241 30.300 0.028 0.000 0.856 75 R HN 0.065 nan 8.270 nan 0.000 0.436 76 V N 1.415 121.339 119.914 0.016 0.000 2.358 76 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 76 V C 1.663 177.735 176.094 -0.037 0.000 1.047 76 V CA 1.933 64.221 62.300 -0.019 0.000 1.035 76 V CB -0.468 31.335 31.823 -0.034 0.000 0.658 76 V HN 0.352 nan 8.190 nan 0.000 0.452 77 D N 0.350 120.757 120.400 0.010 0.000 2.116 77 D HA -0.184 4.456 4.640 -0.001 0.000 0.193 77 D C 2.139 178.368 176.300 -0.118 0.000 0.998 77 D CA 1.346 55.325 54.000 -0.033 0.000 0.836 77 D CB -0.346 40.544 40.800 0.151 0.000 0.951 77 D HN 0.337 nan 8.370 nan 0.000 0.449 78 L N 0.514 121.728 121.223 -0.015 0.000 2.042 78 L HA -0.142 4.198 4.340 -0.001 0.000 0.210 78 L C 2.591 179.409 176.870 -0.085 0.000 1.076 78 L CA 1.591 56.427 54.840 -0.006 0.000 0.749 78 L CB -0.663 41.453 42.059 0.095 0.000 0.893 78 L HN 0.106 nan 8.230 nan 0.000 0.432 79 G N -1.237 107.513 108.800 -0.083 0.000 2.402 79 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.216 79 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.216 79 G C 1.565 176.338 174.900 -0.212 0.000 1.162 79 G CA 1.130 46.167 45.100 -0.105 0.000 0.777 79 G HN 0.301 nan 8.290 nan 0.000 0.539 80 T N 1.503 115.877 114.554 -0.300 0.000 2.746 80 T HA -0.044 4.305 4.350 -0.001 0.000 0.267 80 T C 2.424 176.633 174.700 -0.818 0.000 1.039 80 T CA 0.939 62.715 62.100 -0.541 0.000 1.142 80 T CB -0.203 68.324 68.868 -0.568 0.000 0.866 80 T HN 0.139 nan 8.240 nan 0.000 0.444 81 L N 0.473 121.279 121.223 -0.694 0.000 2.093 81 L HA -0.000 4.339 4.340 -0.001 0.000 0.208 81 L C 2.895 179.538 176.870 -0.378 0.000 1.085 81 L CA 1.084 55.489 54.840 -0.725 0.000 0.755 81 L CB -0.484 40.890 42.059 -1.141 0.000 0.904 81 L HN 0.134 nan 8.230 nan 0.000 0.435 82 R N 0.401 120.733 120.500 -0.279 0.000 2.105 82 R HA -0.162 4.178 4.340 -0.001 0.000 0.239 82 R C 2.137 178.393 176.300 -0.072 0.000 1.135 82 R CA 1.605 57.625 56.100 -0.133 0.000 0.967 82 R CB -0.418 29.828 30.300 -0.089 0.000 0.861 82 R HN 0.416 nan 8.270 nan 0.000 0.442 83 G N -0.254 108.463 108.800 -0.139 0.000 2.404 83 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.214 83 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.214 83 G C 0.995 175.907 174.900 0.019 0.000 1.189 83 G CA 0.363 45.421 45.100 -0.069 0.000 0.789 83 G HN 0.281 nan 8.290 nan 0.000 0.533 84 Y N -0.102 120.085 120.300 -0.188 0.000 2.256 84 Y HA -0.056 4.494 4.550 -0.001 0.000 0.288 84 Y C 1.883 177.555 175.900 -0.379 0.000 1.155 84 Y CA 0.065 57.976 58.100 -0.316 0.000 1.203 84 Y CB -0.696 37.483 38.460 -0.468 0.000 0.980 84 Y HN 0.314 nan 8.280 nan 0.000 0.530 85 Y N -0.096 120.260 120.300 0.094 0.000 2.524 85 Y HA 0.187 4.736 4.550 -0.001 0.000 0.266 85 Y C 0.474 176.402 175.900 0.047 0.000 1.180 85 Y CA -0.831 57.316 58.100 0.078 0.000 1.244 85 Y CB -0.631 37.893 38.460 0.107 0.000 1.125 85 Y HN 0.089 nan 8.280 nan 0.000 0.524 86 N N 1.935 120.708 118.700 0.121 0.000 2.699 86 N HA -0.244 4.496 4.740 -0.001 0.000 0.256 86 N C -0.586 174.978 175.510 0.090 0.000 0.993 86 N CA 0.779 53.877 53.050 0.081 0.000 0.759 86 N CB -0.808 37.719 38.487 0.067 0.000 0.906 86 N HN 0.574 nan 8.380 nan 0.000 0.541 87 Q N -0.089 119.760 119.800 0.082 0.000 2.205 87 Q HA 0.413 4.752 4.340 -0.001 0.000 0.249 87 Q C 0.414 176.457 176.000 0.072 0.000 0.948 87 Q CA -0.576 55.274 55.803 0.077 0.000 0.895 87 Q CB 1.358 30.106 28.738 0.017 0.000 1.249 87 Q HN 0.294 nan 8.270 nan 0.000 0.458 88 S N 0.239 116.000 115.700 0.102 0.000 2.573 88 S HA -0.075 4.395 4.470 -0.001 0.000 0.277 88 S C 0.711 175.372 174.600 0.103 0.000 1.346 88 S CA -0.104 58.151 58.200 0.091 0.000 1.034 88 S CB 0.762 64.016 63.200 0.092 0.000 0.879 88 S HN 0.719 nan 8.310 nan 0.000 0.528 89 E N 2.193 122.437 120.200 0.073 0.000 2.502 89 E HA 0.257 4.606 4.350 -0.001 0.000 0.194 89 E C 1.272 177.918 176.600 0.076 0.000 1.062 89 E CA 0.853 57.293 56.400 0.067 0.000 0.867 89 E CB -0.299 29.426 29.700 0.042 0.000 0.888 89 E HN 0.684 nan 8.360 nan 0.000 0.510 90 A N -0.462 122.406 122.820 0.079 0.000 2.085 90 A HA 0.388 4.708 4.320 -0.001 0.000 0.208 90 A C 1.423 179.039 177.584 0.053 0.000 1.191 90 A CA 0.384 52.456 52.037 0.058 0.000 0.799 90 A CB -0.066 18.959 19.000 0.040 0.000 0.877 90 A HN 0.261 nan 8.150 nan 0.000 0.473 91 G N -0.231 108.619 108.800 0.084 0.000 2.539 91 G HA2 0.396 4.355 3.960 -0.001 0.000 0.258 91 G HA3 0.396 4.355 3.960 -0.001 0.000 0.258 91 G C -0.007 174.838 174.900 -0.090 0.000 1.202 91 G CA 0.363 45.453 45.100 -0.017 0.000 0.851 91 G HN 0.261 nan 8.290 nan 0.000 0.556 92 S N 0.255 115.810 115.700 -0.241 0.000 2.489 92 S HA 0.424 4.894 4.470 -0.001 0.000 0.277 92 S C -0.339 173.969 174.600 -0.486 0.000 1.230 92 S CA -0.712 57.363 58.200 -0.208 0.000 1.053 92 S CB -0.012 63.108 63.200 -0.132 0.000 0.955 92 S HN 0.564 nan 8.310 nan 0.000 0.488 93 H N 2.237 121.309 119.070 0.003 0.000 2.797 93 H HA 0.454 5.010 4.556 -0.001 0.000 0.372 93 H C -0.617 174.699 175.328 -0.020 0.000 1.168 93 H CA -0.611 55.409 56.048 -0.046 0.000 1.163 93 H CB 1.994 31.788 29.762 0.054 0.000 1.778 93 H HN 0.490 nan 8.280 nan 0.000 0.551 94 T N 1.751 116.308 114.554 0.005 0.000 2.809 94 T HA 0.264 4.613 4.350 -0.001 0.000 0.284 94 T C -0.490 174.273 174.700 0.104 0.000 0.992 94 T CA -0.569 61.549 62.100 0.030 0.000 0.957 94 T CB 1.595 70.443 68.868 -0.033 0.000 0.942 94 T HN 0.253 nan 8.240 nan 0.000 0.439 95 V N 4.223 124.218 119.914 0.135 0.000 2.459 95 V HA 0.592 4.711 4.120 -0.001 0.000 0.295 95 V C -1.066 175.024 176.094 -0.006 0.000 1.029 95 V CA -0.370 62.017 62.300 0.144 0.000 0.874 95 V CB 1.690 33.574 31.823 0.102 0.000 0.985 95 V HN 0.910 nan 8.190 nan 0.000 0.438 96 Q N 5.253 125.089 119.800 0.061 0.000 2.377 96 Q HA 0.668 5.008 4.340 -0.001 0.000 0.271 96 Q C -0.990 175.017 176.000 0.011 0.000 1.077 96 Q CA -0.721 55.107 55.803 0.041 0.000 0.820 96 Q CB 2.915 31.708 28.738 0.091 0.000 1.347 96 Q HN 0.770 nan 8.270 nan 0.000 0.444 97 R N 2.097 122.622 120.500 0.042 0.000 2.651 97 R HA 0.621 4.960 4.340 -0.001 0.000 0.278 97 R C -1.822 174.582 176.300 0.173 0.000 1.010 97 R CA -0.571 55.466 56.100 -0.105 0.000 0.896 97 R CB 1.768 31.887 30.300 -0.302 0.000 1.211 97 R HN 0.630 nan 8.270 nan 0.000 0.456 98 M N 4.647 124.303 119.600 0.094 0.000 2.433 98 M HA 0.386 4.865 4.480 -0.001 0.000 0.290 98 M C -2.154 174.253 176.300 0.177 0.000 1.173 98 M CA -0.587 54.730 55.300 0.029 0.000 0.905 98 M CB 2.034 34.625 32.600 -0.015 0.000 1.692 98 M HN 0.729 nan 8.290 nan 0.000 0.462 99 Y N 1.089 121.491 120.300 0.171 0.000 2.609 99 Y HA 0.912 5.462 4.550 -0.001 0.000 0.336 99 Y C -0.617 175.485 175.900 0.338 0.000 1.129 99 Y CA -0.450 57.854 58.100 0.341 0.000 1.040 99 Y CB 0.968 39.734 38.460 0.511 0.000 1.310 99 Y HN 1.016 nan 8.280 nan 0.000 0.460 100 G N -0.574 108.660 108.800 0.724 0.000 2.341 100 G HA2 0.486 4.446 3.960 -0.001 0.000 0.293 100 G HA3 0.486 4.446 3.960 -0.001 0.000 0.293 100 G C -1.506 173.709 174.900 0.525 0.000 1.298 100 G CA -0.407 45.034 45.100 0.568 0.000 0.868 100 G HN 1.703 nan 8.290 nan 0.000 0.540 101 c N -1.120 117.707 118.600 0.379 0.000 3.080 101 c HA 0.944 5.513 4.570 -0.001 0.000 0.307 101 c C -1.332 172.867 174.090 0.182 0.000 1.311 101 c CA -1.165 55.347 56.329 0.306 0.000 1.533 101 c CB 1.800 44.485 42.510 0.292 0.000 1.970 101 c HN 0.753 nan 8.230 nan 0.000 0.467 102 D N 0.777 121.202 120.400 0.041 0.000 2.481 102 D HA 0.678 5.317 4.640 -0.001 0.000 0.244 102 D C -0.395 175.829 176.300 -0.125 0.000 1.057 102 D CA -0.068 53.928 54.000 -0.007 0.000 0.848 102 D CB 2.155 42.962 40.800 0.012 0.000 1.388 102 D HN 0.930 nan 8.370 nan 0.000 0.475 103 V N -1.287 118.598 119.914 -0.049 0.000 2.914 103 V HA 0.977 5.097 4.120 -0.001 0.000 0.314 103 V C 0.540 176.645 176.094 0.018 0.000 1.084 103 V CA -0.824 61.458 62.300 -0.029 0.000 0.963 103 V CB 1.604 33.421 31.823 -0.009 0.000 1.025 103 V HN 0.485 nan 8.190 nan 0.000 0.432 104 G N 1.048 109.877 108.800 0.049 0.000 2.557 104 G HA2 0.415 4.374 3.960 -0.001 0.000 0.292 104 G HA3 0.415 4.374 3.960 -0.001 0.000 0.292 104 G C 1.050 176.043 174.900 0.156 0.000 1.237 104 G CA 0.071 45.204 45.100 0.056 0.000 0.978 104 G HN 1.633 nan 8.290 nan 0.000 0.498 105 S N -0.638 115.124 115.700 0.104 0.000 2.440 105 S HA -0.184 4.285 4.470 -0.001 0.000 0.238 105 S C 1.488 176.185 174.600 0.162 0.000 1.010 105 S CA 1.868 60.152 58.200 0.141 0.000 0.972 105 S CB -0.241 62.984 63.200 0.042 0.000 0.774 105 S HN 0.678 nan 8.310 nan 0.000 0.501 106 D N -1.213 119.269 120.400 0.137 0.000 2.349 106 D HA -0.093 4.546 4.640 -0.001 0.000 0.224 106 D C -0.035 176.411 176.300 0.243 0.000 1.029 106 D CA -0.123 53.934 54.000 0.095 0.000 0.879 106 D CB -0.856 39.981 40.800 0.061 0.000 0.906 106 D HN 0.480 nan 8.370 nan 0.000 0.528 107 W N 0.781 122.100 121.300 0.032 0.000 3.160 107 W HA -0.223 4.436 4.660 -0.001 0.000 0.299 107 W C -0.160 176.382 176.519 0.038 0.000 1.141 107 W CA -0.510 56.859 57.345 0.039 0.000 0.612 107 W CB -2.460 27.013 29.460 0.022 0.000 2.186 107 W HN 0.069 nan 8.180 nan 0.000 1.364 108 R N 0.212 120.846 120.500 0.223 0.000 2.486 108 R HA 0.412 4.752 4.340 -0.001 0.000 0.286 108 R C 0.314 176.700 176.300 0.144 0.000 0.999 108 R CA -1.182 55.019 56.100 0.168 0.000 0.993 108 R CB 0.557 30.937 30.300 0.132 0.000 1.084 108 R HN -0.125 nan 8.270 nan 0.000 0.487 109 F N 2.717 122.689 119.950 0.037 0.000 2.604 109 F HA -0.155 4.371 4.527 -0.001 0.000 0.393 109 F C 0.644 176.457 175.800 0.022 0.000 1.043 109 F CA 0.411 58.424 58.000 0.021 0.000 1.227 109 F CB 0.463 39.465 39.000 0.004 0.000 1.016 109 F HN 0.433 nan 8.300 nan 0.000 0.556 110 L N 5.543 126.317 121.223 -0.748 0.000 2.526 110 L HA 0.426 4.765 4.340 -0.001 0.000 0.210 110 L C 0.167 176.571 176.870 -0.776 0.000 1.048 110 L CA 0.623 55.152 54.840 -0.519 0.000 0.852 110 L CB -0.097 41.805 42.059 -0.260 0.000 1.128 110 L HN 0.745 nan 8.230 nan 0.000 0.482 111 R N -1.651 118.152 120.500 -1.162 0.000 2.690 111 R HA 0.539 4.879 4.340 -0.001 0.000 0.269 111 R C -1.393 174.571 176.300 -0.560 0.000 1.037 111 R CA -0.202 55.429 56.100 -0.782 0.000 0.877 111 R CB 1.090 31.130 30.300 -0.433 0.000 1.255 111 R HN 0.121 nan 8.270 nan 0.000 0.467 112 G N 1.268 109.967 108.800 -0.168 0.000 2.533 112 G HA2 0.704 4.664 3.960 -0.001 0.000 0.304 112 G HA3 0.704 4.664 3.960 -0.001 0.000 0.304 112 G C -1.975 172.826 174.900 -0.165 0.000 1.263 112 G CA -0.376 44.800 45.100 0.126 0.000 0.964 112 G HN 0.335 nan 8.290 nan 0.000 0.479 113 Y N -0.551 119.925 120.300 0.293 0.000 2.562 113 Y HA 0.635 5.185 4.550 -0.000 0.000 0.345 113 Y C -0.352 175.809 175.900 0.436 0.000 1.045 113 Y CA -1.053 57.225 58.100 0.296 0.000 1.028 113 Y CB 2.679 41.278 38.460 0.230 0.000 1.297 113 Y HN 0.667 nan 8.280 nan 0.000 0.463 114 H N 2.812 122.184 119.070 0.503 0.000 3.289 114 H HA 0.280 4.836 4.556 -0.001 0.000 0.330 114 H C -1.927 173.773 175.328 0.620 0.000 1.187 114 H CA -0.448 55.924 56.048 0.540 0.000 1.601 114 H CB 1.279 31.308 29.762 0.446 0.000 1.997 114 H HN 0.949 nan 8.280 nan 0.000 0.489 115 Q N 3.755 123.708 119.800 0.256 0.000 2.462 115 Q HA 0.405 4.745 4.340 -0.001 0.000 0.285 115 Q C -1.906 174.319 176.000 0.375 0.000 1.035 115 Q CA -1.092 54.967 55.803 0.426 0.000 0.799 115 Q CB 2.582 31.561 28.738 0.402 0.000 1.452 115 Q HN 0.296 nan 8.270 nan 0.000 0.404 116 Y N -0.371 120.132 120.300 0.338 0.000 2.570 116 Y HA 0.834 5.384 4.550 -0.001 0.000 0.345 116 Y C -0.544 175.568 175.900 0.353 0.000 1.014 116 Y CA -0.541 57.771 58.100 0.353 0.000 1.063 116 Y CB 2.785 41.511 38.460 0.444 0.000 1.272 116 Y HN 0.919 nan 8.280 nan 0.000 0.477 117 A N 1.518 124.610 122.820 0.453 0.000 2.498 117 A HA 0.725 5.044 4.320 -0.001 0.000 0.298 117 A C -2.499 175.303 177.584 0.364 0.000 1.075 117 A CA -0.675 51.585 52.037 0.372 0.000 0.714 117 A CB 1.399 20.540 19.000 0.235 0.000 1.299 117 A HN 0.612 nan 8.150 nan 0.000 0.407 118 Y N 1.070 121.463 120.300 0.155 0.000 2.373 118 Y HA 0.449 4.998 4.550 -0.001 0.000 0.336 118 Y C -0.345 175.562 175.900 0.011 0.000 0.979 118 Y CA -1.000 57.122 58.100 0.036 0.000 1.080 118 Y CB 1.323 39.744 38.460 -0.064 0.000 1.190 118 Y HN 0.882 nan 8.280 nan 0.000 0.446 119 D N 4.603 124.706 120.400 -0.496 0.000 2.689 119 D HA -0.179 4.460 4.640 -0.001 0.000 0.237 119 D C 1.172 177.366 176.300 -0.177 0.000 1.148 119 D CA 2.059 55.809 54.000 -0.416 0.000 0.656 119 D CB -1.088 39.348 40.800 -0.606 0.000 1.050 119 D HN 1.288 nan 8.370 nan 0.000 0.426 120 G N -0.646 108.108 108.800 -0.077 0.000 2.179 120 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.260 120 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.260 120 G C 0.246 175.158 174.900 0.019 0.000 0.977 120 G CA 0.922 46.008 45.100 -0.024 0.000 0.641 120 G HN 0.716 nan 8.290 nan 0.000 0.533 121 K N 0.383 120.813 120.400 0.050 0.000 2.400 121 K HA 0.595 4.915 4.320 -0.001 0.000 0.246 121 K C -1.102 175.604 176.600 0.177 0.000 0.995 121 K CA -0.958 55.387 56.287 0.096 0.000 0.840 121 K CB 1.672 34.220 32.500 0.080 0.000 1.293 121 K HN -0.066 nan 8.250 nan 0.000 0.445 122 D N 0.989 121.498 120.400 0.181 0.000 2.449 122 D HA -0.036 4.603 4.640 -0.001 0.000 0.236 122 D C 0.068 176.558 176.300 0.315 0.000 1.149 122 D CA 0.387 54.528 54.000 0.236 0.000 0.878 122 D CB 0.398 41.310 40.800 0.186 0.000 1.198 122 D HN 0.578 nan 8.370 nan 0.000 0.446 123 Y N 1.482 121.920 120.300 0.230 0.000 2.886 123 Y HA 0.385 4.935 4.550 -0.001 0.000 0.244 123 Y C 0.018 176.014 175.900 0.161 0.000 1.017 123 Y CA 0.035 58.268 58.100 0.221 0.000 1.389 123 Y CB 0.671 39.291 38.460 0.266 0.000 1.477 123 Y HN 0.417 nan 8.280 nan 0.000 0.466 124 I N 0.600 121.263 120.570 0.155 0.000 2.841 124 I HA 0.667 4.836 4.170 -0.001 0.000 0.298 124 I C -1.910 174.452 176.117 0.409 0.000 1.304 124 I CA -0.947 60.405 61.300 0.086 0.000 1.019 124 I CB 2.086 39.942 38.000 -0.239 0.000 1.282 124 I HN 0.186 nan 8.210 nan 0.000 0.432 125 A N 5.633 128.744 122.820 0.485 0.000 2.549 125 A HA 0.695 5.014 4.320 -0.001 0.000 0.297 125 A C -1.979 175.984 177.584 0.632 0.000 1.061 125 A CA -0.525 51.854 52.037 0.570 0.000 0.690 125 A CB 1.709 20.934 19.000 0.374 0.000 1.287 125 A HN 0.645 nan 8.150 nan 0.000 0.402 126 L N 1.456 122.994 121.223 0.525 0.000 2.331 126 L HA 0.422 4.762 4.340 -0.001 0.000 0.278 126 L C 0.356 177.234 176.870 0.013 0.000 1.106 126 L CA 0.182 55.022 54.840 -0.001 0.000 0.824 126 L CB 0.366 42.346 42.059 -0.132 0.000 1.142 126 L HN 0.701 nan 8.230 nan 0.000 0.443 127 K N 3.086 123.432 120.400 -0.090 0.000 2.180 127 K HA 0.026 4.345 4.320 -0.001 0.000 0.251 127 K C 0.801 177.363 176.600 -0.063 0.000 1.014 127 K CA -0.000 56.266 56.287 -0.035 0.000 0.913 127 K CB 0.607 33.084 32.500 -0.039 0.000 1.008 127 K HN 0.719 nan 8.250 nan 0.000 0.490 128 E N 1.300 121.474 120.200 -0.043 0.000 2.267 128 E HA -0.234 4.115 4.350 -0.001 0.000 0.197 128 E C 0.870 177.448 176.600 -0.036 0.000 0.998 128 E CA 1.783 58.148 56.400 -0.059 0.000 0.830 128 E CB 0.073 29.743 29.700 -0.050 0.000 0.751 128 E HN 0.587 nan 8.360 nan 0.000 0.491 129 D N 0.302 120.674 120.400 -0.047 0.000 2.371 129 D HA -0.174 4.466 4.640 -0.001 0.000 0.221 129 D C 1.055 177.310 176.300 -0.074 0.000 0.986 129 D CA 0.390 54.363 54.000 -0.045 0.000 0.899 129 D CB -0.367 40.405 40.800 -0.047 0.000 0.902 129 D HN 0.405 nan 8.370 nan 0.000 0.530 130 L N -1.403 119.755 121.223 -0.108 0.000 4.179 130 L HA -0.311 4.029 4.340 -0.001 0.000 0.418 130 L C 1.560 178.305 176.870 -0.209 0.000 1.168 130 L CA 0.789 55.537 54.840 -0.153 0.000 0.972 130 L CB -1.411 40.591 42.059 -0.096 0.000 2.005 130 L HN 0.312 nan 8.230 nan 0.000 0.935 131 R N -0.106 120.259 120.500 -0.225 0.000 2.444 131 R HA 0.130 4.469 4.340 -0.001 0.000 0.201 131 R C 0.767 176.897 176.300 -0.283 0.000 0.861 131 R CA 0.833 56.811 56.100 -0.202 0.000 1.034 131 R CB 0.671 30.907 30.300 -0.107 0.000 1.347 131 R HN 0.386 nan 8.270 nan 0.000 0.659 132 S N -1.082 114.439 115.700 -0.298 0.000 2.648 132 S HA 0.537 5.007 4.470 -0.001 0.000 0.305 132 S C -1.092 173.290 174.600 -0.364 0.000 1.094 132 S CA -0.925 57.119 58.200 -0.260 0.000 0.983 132 S CB 1.114 64.275 63.200 -0.065 0.000 1.101 132 S HN 0.252 nan 8.310 nan 0.000 0.514 133 W N 0.283 121.636 121.300 0.090 0.000 2.578 133 W HA 0.565 5.225 4.660 -0.000 0.000 0.346 133 W C -0.309 176.249 176.519 0.064 0.000 1.075 133 W CA -0.615 56.798 57.345 0.112 0.000 1.233 133 W CB 1.725 31.263 29.460 0.130 0.000 1.358 133 W HN 0.524 nan 8.180 nan 0.000 0.574 134 T N 2.514 117.273 114.554 0.342 0.000 2.842 134 T HA 0.539 4.888 4.350 -0.001 0.000 0.308 134 T C -0.211 174.567 174.700 0.130 0.000 1.041 134 T CA -0.514 61.698 62.100 0.187 0.000 0.964 134 T CB 0.480 69.442 68.868 0.156 0.000 0.972 134 T HN 0.497 nan 8.240 nan 0.000 0.460 135 A N 2.340 125.181 122.820 0.033 0.000 2.354 135 A HA 0.686 5.005 4.320 -0.001 0.000 0.281 135 A C 1.507 179.050 177.584 -0.068 0.000 1.174 135 A CA -0.418 51.553 52.037 -0.109 0.000 0.828 135 A CB 0.177 19.074 19.000 -0.172 0.000 1.099 135 A HN 0.958 nan 8.150 nan 0.000 0.516 136 A N 2.457 125.231 122.820 -0.077 0.000 2.015 136 A HA 0.193 4.513 4.320 -0.001 0.000 0.219 136 A C 0.830 178.422 177.584 0.014 0.000 1.163 136 A CA 1.835 53.878 52.037 0.009 0.000 0.646 136 A CB -0.385 18.656 19.000 0.069 0.000 0.806 136 A HN 0.948 nan 8.150 nan 0.000 0.448 137 D N -4.751 115.633 120.400 -0.026 0.000 2.895 137 D HA 0.309 4.949 4.640 -0.001 0.000 0.320 137 D C 0.505 176.768 176.300 -0.061 0.000 1.249 137 D CA -0.366 53.638 54.000 0.007 0.000 0.997 137 D CB -0.186 40.679 40.800 0.109 0.000 1.430 137 D HN -0.137 nan 8.370 nan 0.000 0.558 138 M N 0.766 120.340 119.600 -0.043 0.000 2.067 138 M HA 0.110 4.590 4.480 -0.001 0.000 0.260 138 M C 1.883 178.068 176.300 -0.192 0.000 1.069 138 M CA 2.755 57.994 55.300 -0.102 0.000 1.117 138 M CB -1.116 31.440 32.600 -0.073 0.000 1.334 138 M HN 0.585 nan 8.290 nan 0.000 0.407 139 A N -0.151 122.546 122.820 -0.205 0.000 1.892 139 A HA -0.061 4.259 4.320 -0.001 0.000 0.218 139 A C 2.377 179.735 177.584 -0.376 0.000 1.188 139 A CA 2.417 54.234 52.037 -0.366 0.000 0.631 139 A CB -1.607 17.050 19.000 -0.572 0.000 0.822 139 A HN 0.692 nan 8.150 nan 0.000 0.447 140 A N -1.347 121.251 122.820 -0.370 0.000 2.076 140 A HA -0.186 4.133 4.320 -0.001 0.000 0.220 140 A C 2.015 179.288 177.584 -0.518 0.000 1.160 140 A CA 1.589 53.183 52.037 -0.739 0.000 0.653 140 A CB -0.445 17.982 19.000 -0.955 0.000 0.801 140 A HN 0.549 nan 8.150 nan 0.000 0.455 141 Q N -0.506 119.078 119.800 -0.361 0.000 2.181 141 Q HA -0.137 4.203 4.340 -0.001 0.000 0.205 141 Q C 2.109 177.929 176.000 -0.301 0.000 0.980 141 Q CA 1.975 57.613 55.803 -0.274 0.000 0.862 141 Q CB -0.841 27.775 28.738 -0.204 0.000 0.905 141 Q HN 0.701 nan 8.270 nan 0.000 0.429 142 T N 0.601 114.910 114.554 -0.408 0.000 2.708 142 T HA -0.110 4.240 4.350 -0.001 0.000 0.266 142 T C 1.900 176.387 174.700 -0.356 0.000 1.037 142 T CA 1.835 63.681 62.100 -0.423 0.000 1.146 142 T CB -0.323 68.097 68.868 -0.747 0.000 0.865 142 T HN 0.330 nan 8.240 nan 0.000 0.435 143 T N 1.652 115.938 114.554 -0.446 0.000 2.746 143 T HA -0.085 4.264 4.350 -0.001 0.000 0.267 143 T C 1.955 176.155 174.700 -0.834 0.000 1.039 143 T CA 1.278 62.993 62.100 -0.640 0.000 1.142 143 T CB -0.180 68.237 68.868 -0.752 0.000 0.866 143 T HN 0.416 nan 8.240 nan 0.000 0.444 144 K N 0.306 120.334 120.400 -0.619 0.000 2.032 144 K HA -0.230 4.090 4.320 -0.001 0.000 0.209 144 K C 2.322 178.782 176.600 -0.234 0.000 1.048 144 K CA 1.444 57.460 56.287 -0.451 0.000 0.927 144 K CB -0.278 32.092 32.500 -0.217 0.000 0.712 144 K HN 0.450 nan 8.250 nan 0.000 0.441 145 H N 0.939 119.866 119.070 -0.239 0.000 2.321 145 H HA -0.137 4.418 4.556 -0.001 0.000 0.300 145 H C 2.077 177.330 175.328 -0.124 0.000 1.087 145 H CA 2.114 58.076 56.048 -0.144 0.000 1.319 145 H CB 0.127 29.803 29.762 -0.143 0.000 1.379 145 H HN 0.206 nan 8.280 nan 0.000 0.501 146 K N -0.151 120.205 120.400 -0.073 0.000 2.063 146 K HA -0.177 4.143 4.320 -0.001 0.000 0.208 146 K C 2.165 178.787 176.600 0.037 0.000 1.048 146 K CA 1.703 57.968 56.287 -0.037 0.000 0.928 146 K CB -0.219 32.257 32.500 -0.040 0.000 0.713 146 K HN 0.235 nan 8.250 nan 0.000 0.442 147 W N 1.712 122.837 121.300 -0.292 0.000 2.402 147 W HA -0.032 4.628 4.660 -0.001 0.000 0.286 147 W C 1.772 178.158 176.519 -0.223 0.000 1.221 147 W CA 0.656 57.800 57.345 -0.334 0.000 1.257 147 W CB -0.503 28.532 29.460 -0.709 0.000 1.120 147 W HN 0.280 nan 8.180 nan 0.000 0.551 148 E N -0.171 120.023 120.200 -0.009 0.000 2.107 148 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 148 E C 2.337 178.729 176.600 -0.347 0.000 0.982 148 E CA 1.302 57.645 56.400 -0.095 0.000 0.809 148 E CB -0.364 29.285 29.700 -0.085 0.000 0.756 148 E HN 0.102 nan 8.360 nan 0.000 0.459 149 A N 1.223 123.856 122.820 -0.312 0.000 1.969 149 A HA 0.000 4.320 4.320 -0.001 0.000 0.218 149 A C 2.212 179.663 177.584 -0.222 0.000 1.169 149 A CA 1.452 53.317 52.037 -0.286 0.000 0.635 149 A CB -0.252 18.621 19.000 -0.211 0.000 0.810 149 A HN 0.251 nan 8.150 nan 0.000 0.445 150 A N -1.828 120.910 122.820 -0.136 0.000 2.275 150 A HA 0.356 4.676 4.320 -0.001 0.000 0.212 150 A C 0.576 178.173 177.584 0.023 0.000 1.201 150 A CA 0.444 52.469 52.037 -0.020 0.000 0.843 150 A CB -0.692 18.305 19.000 -0.005 0.000 0.873 150 A HN 0.682 nan 8.150 nan 0.000 0.492 151 H N -2.208 116.878 119.070 0.026 0.000 2.713 151 H HA -0.148 4.408 4.556 -0.001 0.000 0.311 151 H C 1.025 176.362 175.328 0.014 0.000 1.175 151 H CA 0.408 56.477 56.048 0.036 0.000 1.143 151 H CB -2.233 27.531 29.762 0.003 0.000 1.434 151 H HN 0.203 nan 8.280 nan 0.000 0.418 152 V N -0.723 119.220 119.914 0.048 0.000 2.427 152 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 152 V C 2.523 178.670 176.094 0.088 0.000 1.051 152 V CA 1.999 64.258 62.300 -0.068 0.000 1.048 152 V CB -0.723 30.849 31.823 -0.419 0.000 0.666 152 V HN 0.808 nan 8.190 nan 0.000 0.456 153 A N 0.100 123.109 122.820 0.314 0.000 1.908 153 A HA -0.262 4.058 4.320 -0.001 0.000 0.218 153 A C 2.121 179.701 177.584 -0.007 0.000 1.181 153 A CA 2.082 54.176 52.037 0.095 0.000 0.627 153 A CB -0.483 18.490 19.000 -0.045 0.000 0.818 153 A HN 0.565 nan 8.150 nan 0.000 0.445 154 E N -0.035 120.192 120.200 0.044 0.000 2.077 154 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 154 E C 2.281 178.869 176.600 -0.020 0.000 0.989 154 E CA 1.600 58.007 56.400 0.013 0.000 0.800 154 E CB -0.233 29.497 29.700 0.049 0.000 0.746 154 E HN 0.748 nan 8.360 nan 0.000 0.452 155 Q N -0.037 119.746 119.800 -0.028 0.000 2.079 155 Q HA -0.089 4.251 4.340 -0.001 0.000 0.200 155 Q C 2.340 178.299 176.000 -0.069 0.000 0.974 155 Q CA 0.944 56.710 55.803 -0.061 0.000 0.840 155 Q CB -0.127 28.549 28.738 -0.103 0.000 0.898 155 Q HN 0.305 nan 8.270 nan 0.000 0.430 156 L N 0.308 121.466 121.223 -0.109 0.000 2.046 156 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 156 L C 2.716 179.589 176.870 0.006 0.000 1.077 156 L CA 1.174 55.955 54.840 -0.098 0.000 0.747 156 L CB -0.395 41.545 42.059 -0.198 0.000 0.896 156 L HN 0.195 nan 8.230 nan 0.000 0.432 157 R N 0.270 120.740 120.500 -0.049 0.000 2.091 157 R HA -0.200 4.140 4.340 -0.001 0.000 0.238 157 R C 2.328 178.578 176.300 -0.083 0.000 1.136 157 R CA 1.530 57.582 56.100 -0.080 0.000 0.959 157 R CB -0.264 29.970 30.300 -0.109 0.000 0.856 157 R HN 0.344 nan 8.270 nan 0.000 0.437 158 A N 0.116 122.909 122.820 -0.045 0.000 1.908 158 A HA -0.239 4.081 4.320 -0.001 0.000 0.218 158 A C 2.036 179.624 177.584 0.007 0.000 1.181 158 A CA 1.513 53.528 52.037 -0.035 0.000 0.627 158 A CB -0.908 18.084 19.000 -0.014 0.000 0.818 158 A HN 0.667 nan 8.150 nan 0.000 0.445 159 Y N 0.415 120.676 120.300 -0.064 0.000 2.163 159 Y HA -0.115 4.434 4.550 -0.001 0.000 0.288 159 Y C 1.918 177.835 175.900 0.028 0.000 1.136 159 Y CA 1.846 59.934 58.100 -0.020 0.000 1.147 159 Y CB -0.340 38.086 38.460 -0.056 0.000 0.987 159 Y HN 0.193 nan 8.280 nan 0.000 0.509 160 L N 0.183 121.401 121.223 -0.008 0.000 2.046 160 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 160 L C 2.214 179.023 176.870 -0.101 0.000 1.077 160 L CA 1.883 56.716 54.840 -0.013 0.000 0.747 160 L CB -0.478 41.694 42.059 0.187 0.000 0.896 160 L HN 0.293 nan 8.230 nan 0.000 0.432 161 E N -0.703 119.301 120.200 -0.326 0.000 2.318 161 E HA -0.011 4.338 4.350 -0.001 0.000 0.193 161 E C 1.753 178.229 176.600 -0.207 0.000 0.998 161 E CA 0.559 56.646 56.400 -0.523 0.000 0.859 161 E CB 0.190 29.496 29.700 -0.658 0.000 0.812 161 E HN 0.540 nan 8.360 nan 0.000 0.492 162 G N 0.513 109.226 108.800 -0.144 0.000 2.534 162 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.224 162 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.224 162 G C 1.401 176.273 174.900 -0.045 0.000 1.822 162 G CA 0.401 45.458 45.100 -0.071 0.000 0.805 162 G HN 0.028 nan 8.290 nan 0.000 0.649 163 T N 0.666 115.202 114.554 -0.030 0.000 2.620 163 T HA -0.294 4.055 4.350 -0.001 0.000 0.267 163 T C 2.300 177.007 174.700 0.013 0.000 1.044 163 T CA 1.734 63.874 62.100 0.067 0.000 1.161 163 T CB -0.789 68.144 68.868 0.109 0.000 0.862 163 T HN 0.372 nan 8.240 nan 0.000 0.438 164 c N 1.826 120.202 118.600 -0.374 0.000 2.413 164 c HA -0.104 4.466 4.570 -0.001 0.000 0.278 164 c C 2.954 177.045 174.090 0.002 0.000 1.224 164 c CA 1.355 57.535 56.329 -0.249 0.000 1.732 164 c CB -1.356 40.930 42.510 -0.374 0.000 2.050 164 c HN 0.563 nan 8.230 nan 0.000 0.463 165 V N -0.467 119.453 119.914 0.009 0.000 2.515 165 V HA -0.142 3.978 4.120 -0.001 0.000 0.250 165 V C 2.147 178.205 176.094 -0.060 0.000 1.058 165 V CA 2.416 64.727 62.300 0.018 0.000 1.064 165 V CB -1.180 30.707 31.823 0.106 0.000 0.675 165 V HN 0.637 nan 8.190 nan 0.000 0.461 166 E N -0.231 119.943 120.200 -0.043 0.000 2.051 166 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 166 E C 1.852 178.273 176.600 -0.299 0.000 0.991 166 E CA 1.928 58.244 56.400 -0.140 0.000 0.799 166 E CB -0.277 29.357 29.700 -0.109 0.000 0.748 166 E HN 0.778 nan 8.360 nan 0.000 0.449 167 W N 0.532 121.673 121.300 -0.264 0.000 2.436 167 W HA -0.041 4.618 4.660 -0.001 0.000 0.284 167 W C 2.072 178.121 176.519 -0.784 0.000 1.225 167 W CA 0.164 57.199 57.345 -0.516 0.000 1.271 167 W CB -0.390 28.841 29.460 -0.382 0.000 1.114 167 W HN 0.126 nan 8.180 nan 0.000 0.559 168 L N 1.194 122.271 121.223 -0.244 0.000 2.046 168 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 168 L C 2.275 178.860 176.870 -0.475 0.000 1.077 168 L CA 1.929 56.623 54.840 -0.243 0.000 0.747 168 L CB -0.780 41.200 42.059 -0.133 0.000 0.896 168 L HN -0.071 nan 8.230 nan 0.000 0.432 169 R N -0.743 119.442 120.500 -0.525 0.000 2.096 169 R HA -0.164 4.175 4.340 -0.001 0.000 0.235 169 R C 2.452 178.455 176.300 -0.495 0.000 1.127 169 R CA 1.516 57.184 56.100 -0.720 0.000 0.968 169 R CB -0.494 29.562 30.300 -0.407 0.000 0.861 169 R HN 0.426 nan 8.270 nan 0.000 0.440 170 R N 0.247 120.478 120.500 -0.449 0.000 2.081 170 R HA -0.172 4.167 4.340 -0.001 0.000 0.235 170 R C 1.714 177.865 176.300 -0.248 0.000 1.131 170 R CA 1.527 57.402 56.100 -0.375 0.000 0.960 170 R CB -0.180 29.769 30.300 -0.585 0.000 0.856 170 R HN 0.184 nan 8.270 nan 0.000 0.436 171 Y N 1.036 121.166 120.300 -0.283 0.000 2.163 171 Y HA -0.138 4.412 4.550 -0.001 0.000 0.288 171 Y C 2.251 177.750 175.900 -0.668 0.000 1.136 171 Y CA 0.794 58.624 58.100 -0.450 0.000 1.147 171 Y CB -0.767 37.373 38.460 -0.533 0.000 0.987 171 Y HN 0.026 nan 8.280 nan 0.000 0.509 172 L N -0.360 120.585 121.223 -0.463 0.000 2.079 172 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 172 L C 2.479 179.219 176.870 -0.217 0.000 1.081 172 L CA 1.841 56.389 54.840 -0.486 0.000 0.752 172 L CB -0.405 41.214 42.059 -0.734 0.000 0.896 172 L HN 0.155 nan 8.230 nan 0.000 0.433 173 E N 0.433 120.577 120.200 -0.093 0.000 2.028 173 E HA -0.157 4.192 4.350 -0.001 0.000 0.190 173 E C 1.941 178.519 176.600 -0.036 0.000 0.984 173 E CA 1.211 57.634 56.400 0.039 0.000 0.800 173 E CB -0.040 29.718 29.700 0.097 0.000 0.758 173 E HN 0.292 nan 8.360 nan 0.000 0.448 174 N N -0.159 118.510 118.700 -0.053 0.000 2.166 174 N HA -0.085 4.655 4.740 -0.001 0.000 0.186 174 N C 1.340 176.838 175.510 -0.019 0.000 1.019 174 N CA 1.473 54.530 53.050 0.011 0.000 0.856 174 N CB -0.488 38.066 38.487 0.111 0.000 0.993 174 N HN 0.271 nan 8.380 nan 0.000 0.426 175 G N 0.810 109.450 108.800 -0.267 0.000 3.523 175 G HA2 0.003 3.962 3.960 -0.001 0.000 0.270 175 G HA3 0.003 3.962 3.960 -0.001 0.000 0.270 175 G C 1.217 175.932 174.900 -0.308 0.000 1.134 175 G CA -0.136 44.696 45.100 -0.447 0.000 0.825 175 G HN 0.404 nan 8.290 nan 0.000 0.534 176 K N 0.392 120.699 120.400 -0.156 0.000 2.127 176 K HA -0.137 4.183 4.320 -0.001 0.000 0.208 176 K C 1.596 178.179 176.600 -0.029 0.000 1.047 176 K CA 1.383 57.627 56.287 -0.071 0.000 0.927 176 K CB -0.070 32.429 32.500 -0.003 0.000 0.716 176 K HN 0.087 nan 8.250 nan 0.000 0.450 177 E N 0.530 120.723 120.200 -0.010 0.000 2.209 177 E HA -0.133 4.217 4.350 -0.001 0.000 0.196 177 E C 1.856 178.465 176.600 0.015 0.000 0.993 177 E CA 1.901 58.312 56.400 0.018 0.000 0.819 177 E CB 0.017 29.737 29.700 0.034 0.000 0.745 177 E HN 0.787 nan 8.360 nan 0.000 0.477 178 T N -3.543 111.004 114.554 -0.013 0.000 2.955 178 T HA 0.214 4.564 4.350 -0.001 0.000 0.251 178 T C 1.954 176.600 174.700 -0.090 0.000 1.002 178 T CA -0.239 61.837 62.100 -0.040 0.000 0.970 178 T CB -0.168 68.716 68.868 0.028 0.000 1.091 178 T HN -0.008 nan 8.240 nan 0.000 0.495 179 L N 0.136 121.299 121.223 -0.099 0.000 2.298 179 L HA 0.317 4.656 4.340 -0.001 0.000 0.209 179 L C 2.615 179.560 176.870 0.125 0.000 1.084 179 L CA 0.652 55.477 54.840 -0.026 0.000 0.816 179 L CB -0.207 41.682 42.059 -0.284 0.000 0.967 179 L HN 0.206 nan 8.230 nan 0.000 0.460 180 Q N -0.404 119.440 119.800 0.074 0.000 2.319 180 Q HA 0.167 4.506 4.340 -0.001 0.000 0.209 180 Q C 0.302 176.407 176.000 0.176 0.000 0.884 180 Q CA -0.076 55.822 55.803 0.159 0.000 0.938 180 Q CB 0.890 29.698 28.738 0.117 0.000 1.098 180 Q HN 0.376 nan 8.270 nan 0.000 0.517 181 R N 1.064 121.658 120.500 0.156 0.000 2.549 181 R HA 0.315 4.655 4.340 -0.001 0.000 0.267 181 R C 0.096 176.546 176.300 0.250 0.000 1.045 181 R CA 0.061 56.257 56.100 0.159 0.000 1.115 181 R CB 1.083 31.449 30.300 0.110 0.000 1.121 181 R HN 0.006 nan 8.270 nan 0.000 0.543 182 T N -1.998 112.700 114.554 0.240 0.000 2.932 182 T HA 0.412 4.762 4.350 -0.001 0.000 0.289 182 T C -0.771 174.107 174.700 0.296 0.000 1.039 182 T CA -0.994 61.302 62.100 0.326 0.000 1.024 182 T CB 1.842 70.878 68.868 0.280 0.000 1.090 182 T HN 0.312 nan 8.240 nan 0.000 0.496 183 D N 0.797 121.419 120.400 0.369 0.000 2.471 183 D HA 0.593 5.233 4.640 -0.001 0.000 0.245 183 D C -0.242 176.199 176.300 0.235 0.000 1.116 183 D CA -0.171 53.992 54.000 0.273 0.000 0.853 183 D CB 1.386 42.361 40.800 0.290 0.000 1.123 183 D HN 0.932 nan 8.370 nan 0.000 0.540 184 A N 3.712 126.626 122.820 0.156 0.000 2.407 184 A HA 0.481 4.800 4.320 -0.001 0.000 0.248 184 A C -2.130 175.475 177.584 0.035 0.000 1.082 184 A CA -0.964 51.114 52.037 0.068 0.000 0.785 184 A CB 0.015 19.068 19.000 0.089 0.000 1.020 184 A HN 0.379 nan 8.150 nan 0.000 0.489 185 P HA 0.184 nan 4.420 nan 0.000 0.276 185 P C -0.998 176.363 177.300 0.102 0.000 1.230 185 P CA -0.075 63.065 63.100 0.066 0.000 0.776 185 P CB 0.653 32.254 31.700 -0.166 0.000 0.888 186 K N 2.059 122.560 120.400 0.169 0.000 2.276 186 K HA 0.353 4.672 4.320 -0.001 0.000 0.285 186 K C 0.690 177.414 176.600 0.208 0.000 1.062 186 K CA -0.276 56.102 56.287 0.153 0.000 0.918 186 K CB 0.673 33.258 32.500 0.141 0.000 1.055 186 K HN 0.506 nan 8.250 nan 0.000 0.477 187 T N 0.127 114.789 114.554 0.180 0.000 2.932 187 T HA 0.515 4.865 4.350 -0.001 0.000 0.289 187 T C -0.482 174.389 174.700 0.284 0.000 1.039 187 T CA -0.856 61.368 62.100 0.206 0.000 1.024 187 T CB 1.516 70.443 68.868 0.099 0.000 1.090 187 T HN 0.816 nan 8.240 nan 0.000 0.496 188 H N 0.476 119.665 119.070 0.197 0.000 2.987 188 H HA 0.502 5.058 4.556 -0.001 0.000 0.316 188 H C -2.050 173.469 175.328 0.319 0.000 1.380 188 H CA -1.140 55.025 56.048 0.196 0.000 1.160 188 H CB 1.470 31.310 29.762 0.129 0.000 1.865 188 H HN 0.823 nan 8.280 nan 0.000 0.521 189 M N 2.182 121.992 119.600 0.349 0.000 2.465 189 M HA 0.416 4.896 4.480 -0.001 0.000 0.316 189 M C -0.988 175.640 176.300 0.547 0.000 1.121 189 M CA -0.483 55.057 55.300 0.399 0.000 0.934 189 M CB 2.229 35.107 32.600 0.464 0.000 1.692 189 M HN 0.905 nan 8.290 nan 0.000 0.444 190 T N -0.553 114.256 114.554 0.426 0.000 2.932 190 T HA 0.509 4.858 4.350 -0.001 0.000 0.289 190 T C -1.028 173.615 174.700 -0.096 0.000 1.039 190 T CA -0.690 61.574 62.100 0.274 0.000 1.024 190 T CB 1.585 70.652 68.868 0.332 0.000 1.090 190 T HN 0.745 nan 8.240 nan 0.000 0.496 191 H N 1.136 119.862 119.070 -0.574 0.000 2.547 191 H HA 0.362 4.917 4.556 -0.001 0.000 0.342 191 H C -1.243 173.677 175.328 -0.680 0.000 1.048 191 H CA -0.548 55.020 56.048 -0.799 0.000 1.204 191 H CB 1.147 30.006 29.762 -1.506 0.000 1.493 191 H HN 0.787 nan 8.280 nan 0.000 0.511 192 H N 3.150 121.948 119.070 -0.453 0.000 2.823 192 H HA 0.323 4.879 4.556 -0.001 0.000 0.332 192 H C -0.484 174.664 175.328 -0.298 0.000 0.980 192 H CA -0.687 55.228 56.048 -0.222 0.000 1.286 192 H CB 1.623 31.271 29.762 -0.191 0.000 1.541 192 H HN 0.683 nan 8.280 nan 0.000 0.521 193 A N 3.274 126.081 122.820 -0.023 0.000 2.451 193 A HA 0.213 4.533 4.320 -0.001 0.000 0.266 193 A C 1.130 178.687 177.584 -0.046 0.000 1.119 193 A CA -0.311 51.708 52.037 -0.030 0.000 0.786 193 A CB 0.227 19.255 19.000 0.047 0.000 1.061 193 A HN 0.575 nan 8.150 nan 0.000 0.503 194 V N 2.537 122.402 119.914 -0.082 0.000 2.535 194 V HA 0.031 4.150 4.120 -0.001 0.000 0.246 194 V C 1.320 177.387 176.094 -0.045 0.000 1.045 194 V CA 1.997 64.257 62.300 -0.067 0.000 1.058 194 V CB -0.769 31.002 31.823 -0.086 0.000 0.689 194 V HN 1.152 nan 8.190 nan 0.000 0.461 195 S N -2.452 113.218 115.700 -0.049 0.000 2.755 195 S HA 0.231 4.700 4.470 -0.001 0.000 0.286 195 S C -0.153 174.384 174.600 -0.106 0.000 1.207 195 S CA -0.286 57.879 58.200 -0.058 0.000 0.892 195 S CB 0.980 64.168 63.200 -0.021 0.000 1.240 195 S HN 0.083 nan 8.310 nan 0.000 0.525 196 D N -0.049 120.215 120.400 -0.227 0.000 2.355 196 D HA 0.093 4.732 4.640 -0.001 0.000 0.218 196 D C 0.594 176.656 176.300 -0.396 0.000 1.004 196 D CA 0.769 54.569 54.000 -0.333 0.000 0.880 196 D CB -0.078 40.455 40.800 -0.446 0.000 0.911 196 D HN 0.502 nan 8.370 nan 0.000 0.528 197 H N 0.003 119.065 119.070 -0.014 0.000 2.885 197 H HA 0.327 4.883 4.556 -0.001 0.000 0.260 197 H C 0.297 175.606 175.328 -0.033 0.000 0.985 197 H CA 0.303 56.342 56.048 -0.016 0.000 1.210 197 H CB 1.527 31.280 29.762 -0.016 0.000 1.466 197 H HN 0.166 nan 8.280 nan 0.000 0.493 198 E N 0.107 120.331 120.200 0.039 0.000 2.393 198 E HA 0.723 5.072 4.350 -0.001 0.000 0.273 198 E C -1.119 175.418 176.600 -0.105 0.000 0.918 198 E CA -0.946 55.433 56.400 -0.036 0.000 0.773 198 E CB 3.247 32.922 29.700 -0.042 0.000 1.275 198 E HN 0.166 nan 8.360 nan 0.000 0.451 199 A N 0.970 123.672 122.820 -0.196 0.000 2.515 199 A HA 0.668 4.988 4.320 -0.001 0.000 0.298 199 A C -0.944 176.381 177.584 -0.432 0.000 1.059 199 A CA -0.628 51.204 52.037 -0.342 0.000 0.698 199 A CB 1.979 20.718 19.000 -0.434 0.000 1.289 199 A HN 0.404 nan 8.150 nan 0.000 0.404 200 T N 2.239 116.518 114.554 -0.459 0.000 2.771 200 T HA 0.551 4.901 4.350 -0.001 0.000 0.281 200 T C -0.467 173.964 174.700 -0.448 0.000 0.982 200 T CA -0.014 61.848 62.100 -0.397 0.000 0.978 200 T CB 0.203 68.909 68.868 -0.271 0.000 0.930 200 T HN 0.421 nan 8.240 nan 0.000 0.447 201 L N 3.764 124.713 121.223 -0.457 0.000 2.296 201 L HA 0.611 4.951 4.340 -0.001 0.000 0.286 201 L C 0.338 177.192 176.870 -0.028 0.000 1.023 201 L CA -0.774 53.882 54.840 -0.306 0.000 0.812 201 L CB 1.443 43.265 42.059 -0.395 0.000 1.223 201 L HN 0.388 nan 8.230 nan 0.000 0.421 202 R N 2.721 123.299 120.500 0.129 0.000 2.439 202 R HA 0.438 4.777 4.340 -0.001 0.000 0.310 202 R C -1.358 175.049 176.300 0.178 0.000 0.955 202 R CA -0.451 55.714 56.100 0.108 0.000 0.853 202 R CB 1.686 31.846 30.300 -0.233 0.000 1.171 202 R HN 0.701 nan 8.270 nan 0.000 0.449 203 c N 6.519 125.221 118.600 0.170 0.000 2.285 203 c HA 0.540 5.109 4.570 -0.001 0.000 0.335 203 c C -0.940 173.092 174.090 -0.097 0.000 1.267 203 c CA -0.619 55.703 56.329 -0.011 0.000 1.762 203 c CB -0.590 41.726 42.510 -0.323 0.000 2.365 203 c HN 0.875 nan 8.230 nan 0.000 0.527 204 W N 4.289 125.519 121.300 -0.117 0.000 2.469 204 W HA 0.612 5.271 4.660 -0.001 0.000 0.320 204 W C -0.009 176.523 176.519 0.021 0.000 1.086 204 W CA -0.404 56.906 57.345 -0.059 0.000 1.211 204 W CB 1.393 30.645 29.460 -0.347 0.000 1.298 204 W HN 0.892 nan 8.180 nan 0.000 0.525 205 A N 4.588 127.649 122.820 0.403 0.000 2.332 205 A HA 0.854 5.174 4.320 -0.001 0.000 0.300 205 A C -1.385 176.563 177.584 0.607 0.000 1.153 205 A CA -0.558 51.688 52.037 0.348 0.000 0.764 205 A CB 0.473 19.523 19.000 0.083 0.000 1.174 205 A HN 0.680 nan 8.150 nan 0.000 0.467 206 L N 1.223 122.752 121.223 0.510 0.000 2.333 206 L HA 0.662 5.002 4.340 -0.001 0.000 0.263 206 L C 1.003 178.050 176.870 0.294 0.000 1.014 206 L CA -0.808 54.270 54.840 0.396 0.000 0.820 206 L CB 1.987 44.222 42.059 0.292 0.000 1.352 206 L HN 0.901 nan 8.230 nan 0.000 0.421 207 S N 1.185 116.946 115.700 0.103 0.000 3.682 207 S HA -0.210 4.260 4.470 -0.001 0.000 0.354 207 S C -0.332 174.337 174.600 0.114 0.000 1.034 207 S CA 0.780 59.010 58.200 0.049 0.000 1.084 207 S CB -1.252 61.995 63.200 0.079 0.000 0.903 207 S HN 0.502 nan 8.310 nan 0.000 0.470 208 F N -0.447 119.579 119.950 0.127 0.000 2.483 208 F HA 0.853 5.379 4.527 -0.001 0.000 0.329 208 F C -0.583 175.419 175.800 0.336 0.000 1.064 208 F CA -1.478 56.571 58.000 0.081 0.000 0.986 208 F CB 0.668 39.522 39.000 -0.244 0.000 1.218 208 F HN 0.138 nan 8.300 nan 0.000 0.484 209 Y N 2.463 123.049 120.300 0.477 0.000 2.480 209 Y HA 0.466 5.016 4.550 -0.001 0.000 0.329 209 Y C -2.901 173.323 175.900 0.540 0.000 1.127 209 Y CA -2.343 56.059 58.100 0.504 0.000 1.037 209 Y CB 2.330 40.991 38.460 0.335 0.000 1.320 209 Y HN 0.539 nan 8.280 nan 0.000 0.446 210 P HA 0.153 nan 4.420 nan 0.000 0.275 210 P C -0.083 177.136 177.300 -0.135 0.000 1.270 210 P CA 0.518 63.121 63.100 -0.829 0.000 0.791 210 P CB 0.985 32.340 31.700 -0.575 0.000 1.089 211 A N -0.463 122.090 122.820 -0.445 0.000 1.969 211 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 211 A C 1.156 178.718 177.584 -0.036 0.000 1.169 211 A CA 1.131 52.877 52.037 -0.485 0.000 0.635 211 A CB -1.156 17.105 19.000 -1.231 0.000 0.810 211 A HN 0.609 nan 8.150 nan 0.000 0.445 212 E N -0.099 120.023 120.200 -0.129 0.000 2.558 212 E HA 0.331 4.680 4.350 -0.001 0.000 0.255 212 E C -0.485 176.076 176.600 -0.065 0.000 0.968 212 E CA 0.554 56.886 56.400 -0.112 0.000 0.939 212 E CB -0.054 29.544 29.700 -0.170 0.000 0.921 212 E HN 0.427 nan 8.360 nan 0.000 0.477 213 I N 2.767 123.294 120.570 -0.072 0.000 2.947 213 I HA 0.315 4.484 4.170 -0.001 0.000 0.301 213 I C -1.439 174.612 176.117 -0.111 0.000 1.453 213 I CA -0.374 60.861 61.300 -0.109 0.000 0.984 213 I CB 2.226 40.043 38.000 -0.304 0.000 1.333 213 I HN 0.457 nan 8.210 nan 0.000 0.475 214 T N 6.460 120.948 114.554 -0.110 0.000 2.840 214 T HA 0.566 4.915 4.350 -0.001 0.000 0.287 214 T C -1.116 173.526 174.700 -0.097 0.000 0.991 214 T CA -0.356 61.691 62.100 -0.088 0.000 0.964 214 T CB 1.264 70.093 68.868 -0.066 0.000 0.954 214 T HN 0.180 nan 8.240 nan 0.000 0.438 215 L N 4.300 125.462 121.223 -0.101 0.000 2.305 215 L HA 0.705 5.044 4.340 -0.001 0.000 0.284 215 L C 0.510 177.318 176.870 -0.104 0.000 1.013 215 L CA -0.234 54.526 54.840 -0.133 0.000 0.819 215 L CB 1.379 43.351 42.059 -0.146 0.000 1.227 215 L HN 0.879 nan 8.230 nan 0.000 0.417 216 T N -1.246 113.242 114.554 -0.109 0.000 2.909 216 T HA 0.610 4.960 4.350 -0.001 0.000 0.299 216 T C -1.007 173.692 174.700 -0.002 0.000 1.073 216 T CA -0.760 61.336 62.100 -0.007 0.000 0.999 216 T CB 0.982 69.878 68.868 0.047 0.000 1.098 216 T HN 0.311 nan 8.240 nan 0.000 0.477 217 W N 1.055 122.442 121.300 0.144 0.000 2.551 217 W HA 0.610 5.270 4.660 -0.001 0.000 0.330 217 W C 0.225 176.864 176.519 0.199 0.000 1.063 217 W CA -0.587 56.871 57.345 0.188 0.000 1.222 217 W CB 1.775 31.335 29.460 0.166 0.000 1.349 217 W HN 0.625 nan 8.180 nan 0.000 0.536 218 Q N 2.326 122.460 119.800 0.556 0.000 2.397 218 Q HA 0.497 4.836 4.340 -0.001 0.000 0.275 218 Q C -1.007 175.120 176.000 0.210 0.000 1.090 218 Q CA -1.360 54.635 55.803 0.321 0.000 0.809 218 Q CB 3.242 32.152 28.738 0.286 0.000 1.362 218 Q HN 0.405 nan 8.270 nan 0.000 0.431 219 R N 1.733 122.231 120.500 -0.003 0.000 2.409 219 R HA 0.159 4.499 4.340 -0.001 0.000 0.313 219 R C -1.036 175.179 176.300 -0.142 0.000 0.953 219 R CA -0.131 55.794 56.100 -0.292 0.000 0.849 219 R CB 0.644 30.655 30.300 -0.481 0.000 1.171 219 R HN 0.651 nan 8.270 nan 0.000 0.458 220 D N 3.646 123.980 120.400 -0.110 0.000 2.708 220 D HA -0.184 4.456 4.640 -0.001 0.000 0.236 220 D C 0.628 176.926 176.300 -0.003 0.000 1.146 220 D CA 1.829 55.804 54.000 -0.041 0.000 0.662 220 D CB -0.967 39.800 40.800 -0.055 0.000 1.059 220 D HN 1.096 nan 8.370 nan 0.000 0.428 221 G N -0.197 108.625 108.800 0.036 0.000 2.155 221 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.257 221 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.257 221 G C -0.006 174.897 174.900 0.005 0.000 0.983 221 G CA 0.736 45.858 45.100 0.037 0.000 0.676 221 G HN 0.521 nan 8.290 nan 0.000 0.528 222 E N 0.769 120.974 120.200 0.008 0.000 2.199 222 E HA 0.383 4.732 4.350 -0.001 0.000 0.269 222 E C -0.798 175.819 176.600 0.029 0.000 0.899 222 E CA -1.099 55.302 56.400 0.001 0.000 0.772 222 E CB 1.309 31.005 29.700 -0.007 0.000 1.155 222 E HN 0.185 nan 8.360 nan 0.000 0.408 223 D N 2.485 122.900 120.400 0.025 0.000 2.506 223 D HA -0.041 4.598 4.640 -0.001 0.000 0.234 223 D C -0.276 176.074 176.300 0.084 0.000 1.143 223 D CA 0.865 54.901 54.000 0.062 0.000 0.871 223 D CB 0.701 41.522 40.800 0.035 0.000 1.190 223 D HN 0.231 nan 8.370 nan 0.000 0.459 224 Q N 0.918 120.805 119.800 0.144 0.000 2.310 224 Q HA 0.252 4.592 4.340 -0.001 0.000 0.270 224 Q C 0.019 176.107 176.000 0.146 0.000 1.025 224 Q CA -0.397 55.490 55.803 0.141 0.000 0.772 224 Q CB 2.153 31.007 28.738 0.193 0.000 1.253 224 Q HN 0.386 nan 8.270 nan 0.000 0.450 225 T N 0.588 115.198 114.554 0.092 0.000 3.056 225 T HA 0.009 4.359 4.350 -0.001 0.000 0.243 225 T C 0.497 175.228 174.700 0.052 0.000 0.995 225 T CA 0.133 62.278 62.100 0.076 0.000 1.091 225 T CB 0.393 69.291 68.868 0.050 0.000 0.990 225 T HN 0.472 nan 8.240 nan 0.000 0.464 226 Q N 1.863 121.687 119.800 0.040 0.000 2.330 226 Q HA -0.003 4.337 4.340 -0.001 0.000 0.279 226 Q C -0.520 175.483 176.000 0.005 0.000 1.024 226 Q CA 0.426 56.241 55.803 0.021 0.000 0.900 226 Q CB 0.179 28.929 28.738 0.019 0.000 1.221 226 Q HN 0.217 nan 8.270 nan 0.000 0.396 227 D N 1.381 121.772 120.400 -0.014 0.000 3.012 227 D HA -0.156 4.484 4.640 -0.001 0.000 0.222 227 D C -0.575 175.678 176.300 -0.078 0.000 1.167 227 D CA 1.605 55.576 54.000 -0.048 0.000 0.854 227 D CB -1.683 39.080 40.800 -0.061 0.000 1.107 227 D HN 0.719 nan 8.370 nan 0.000 0.421 228 T N -2.706 111.828 114.554 -0.033 0.000 2.932 228 T HA 0.665 5.015 4.350 -0.001 0.000 0.289 228 T C -0.386 174.337 174.700 0.038 0.000 1.039 228 T CA -0.798 61.294 62.100 -0.013 0.000 1.024 228 T CB 3.425 72.340 68.868 0.078 0.000 1.090 228 T HN 0.130 nan 8.240 nan 0.000 0.496 229 E N 0.901 121.157 120.200 0.093 0.000 2.292 229 E HA 0.555 4.904 4.350 -0.001 0.000 0.272 229 E C -2.102 174.524 176.600 0.043 0.000 0.881 229 E CA -0.984 55.462 56.400 0.077 0.000 0.754 229 E CB 1.981 31.760 29.700 0.131 0.000 1.201 229 E HN 0.570 nan 8.360 nan 0.000 0.425 230 L N 5.865 127.026 121.223 -0.105 0.000 2.372 230 L HA 0.392 4.732 4.340 -0.001 0.000 0.274 230 L C -0.886 175.736 176.870 -0.414 0.000 0.988 230 L CA -0.742 53.961 54.840 -0.229 0.000 0.833 230 L CB 1.532 43.528 42.059 -0.104 0.000 1.236 230 L HN 0.443 nan 8.230 nan 0.000 0.410 231 V N 1.363 120.806 119.914 -0.786 0.000 3.083 231 V HA 0.489 4.608 4.120 -0.001 0.000 0.306 231 V C 0.386 176.242 176.094 -0.396 0.000 1.077 231 V CA -0.792 61.098 62.300 -0.683 0.000 1.073 231 V CB 1.128 32.335 31.823 -1.027 0.000 1.081 231 V HN 0.900 nan 8.190 nan 0.000 0.474 232 E N 1.060 121.106 120.200 -0.256 0.000 2.392 232 E HA 0.120 4.469 4.350 -0.001 0.000 0.264 232 E C -0.132 176.407 176.600 -0.102 0.000 1.024 232 E CA -0.326 55.987 56.400 -0.145 0.000 0.903 232 E CB 0.646 30.288 29.700 -0.096 0.000 0.963 232 E HN 0.883 nan 8.360 nan 0.000 0.432 233 T N 4.814 119.344 114.554 -0.039 0.000 2.928 233 T HA 0.087 4.437 4.350 -0.001 0.000 0.305 233 T C 0.066 174.827 174.700 0.102 0.000 1.035 233 T CA 0.195 62.333 62.100 0.063 0.000 1.145 233 T CB 0.180 69.088 68.868 0.068 0.000 0.963 233 T HN 0.459 nan 8.240 nan 0.000 0.545 234 R N 3.055 123.663 120.500 0.181 0.000 2.795 234 R HA 0.586 4.926 4.340 -0.001 0.000 0.275 234 R C -3.272 173.159 176.300 0.218 0.000 0.981 234 R CA -2.448 53.761 56.100 0.182 0.000 0.917 234 R CB 1.513 31.873 30.300 0.101 0.000 1.202 234 R HN 0.280 nan 8.270 nan 0.000 0.469 235 P HA 0.098 nan 4.420 nan 0.000 0.281 235 P C -0.079 177.115 177.300 -0.177 0.000 1.252 235 P CA -0.176 62.800 63.100 -0.206 0.000 0.778 235 P CB 1.751 33.372 31.700 -0.131 0.000 0.895 236 A N 3.199 125.851 122.820 -0.281 0.000 2.067 236 A HA 0.295 4.615 4.320 -0.001 0.000 0.217 236 A C 1.667 179.175 177.584 -0.127 0.000 1.156 236 A CA 1.328 53.276 52.037 -0.149 0.000 0.683 236 A CB -1.168 17.742 19.000 -0.150 0.000 0.808 236 A HN 0.695 nan 8.150 nan 0.000 0.455 237 G N -0.108 108.587 108.800 -0.176 0.000 2.195 237 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.224 237 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.224 237 G C 0.266 175.096 174.900 -0.118 0.000 0.990 237 G CA 0.756 45.783 45.100 -0.122 0.000 0.639 237 G HN 0.816 nan 8.290 nan 0.000 0.514 238 D N -0.523 119.794 120.400 -0.139 0.000 2.479 238 D HA 0.462 5.102 4.640 -0.001 0.000 0.218 238 D C 1.645 177.873 176.300 -0.121 0.000 1.177 238 D CA 0.588 54.524 54.000 -0.107 0.000 0.830 238 D CB -0.154 40.599 40.800 -0.079 0.000 1.014 238 D HN 1.543 nan 8.370 nan 0.000 0.503 239 G N 0.035 108.726 108.800 -0.182 0.000 2.232 239 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.226 239 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.226 239 G C 0.535 175.323 174.900 -0.188 0.000 0.996 239 G CA 0.273 45.280 45.100 -0.155 0.000 0.626 239 G HN 0.794 nan 8.290 nan 0.000 0.509 240 T N -1.292 113.100 114.554 -0.271 0.000 2.923 240 T HA 0.809 5.159 4.350 -0.001 0.000 0.281 240 T C -0.132 174.140 174.700 -0.714 0.000 0.995 240 T CA -0.701 61.258 62.100 -0.235 0.000 0.985 240 T CB 2.127 70.942 68.868 -0.090 0.000 1.114 240 T HN 0.391 nan 8.240 nan 0.000 0.548 241 F N -0.364 119.319 119.950 -0.445 0.000 2.631 241 F HA 0.627 5.153 4.527 -0.001 0.000 0.328 241 F C 0.326 175.582 175.800 -0.906 0.000 1.067 241 F CA -0.990 56.616 58.000 -0.656 0.000 0.969 241 F CB 2.366 40.944 39.000 -0.704 0.000 1.332 241 F HN 0.576 nan 8.300 nan 0.000 0.490 242 Q N 0.955 120.649 119.800 -0.176 0.000 2.421 242 Q HA 0.637 4.977 4.340 -0.001 0.000 0.280 242 Q C -1.485 174.730 176.000 0.358 0.000 1.085 242 Q CA -1.311 54.592 55.803 0.168 0.000 0.807 242 Q CB 3.808 32.700 28.738 0.257 0.000 1.405 242 Q HN 0.521 nan 8.270 nan 0.000 0.419 243 K N 1.359 122.038 120.400 0.465 0.000 2.587 243 K HA 0.477 4.797 4.320 -0.001 0.000 0.276 243 K C -2.004 174.667 176.600 0.118 0.000 0.956 243 K CA -0.594 55.811 56.287 0.195 0.000 0.857 243 K CB 1.891 34.521 32.500 0.216 0.000 1.431 243 K HN 0.763 nan 8.250 nan 0.000 0.420 244 W N 0.879 122.068 121.300 -0.185 0.000 3.083 244 W HA 0.823 5.482 4.660 -0.001 0.000 0.333 244 W C -1.900 174.470 176.519 -0.249 0.000 1.217 244 W CA -1.094 56.004 57.345 -0.412 0.000 1.170 244 W CB 1.349 30.145 29.460 -1.107 0.000 1.437 244 W HN 0.682 nan 8.180 nan 0.000 0.557 245 A N 1.265 124.248 122.820 0.273 0.000 2.422 245 A HA 0.877 5.197 4.320 -0.001 0.000 0.302 245 A C -1.369 176.639 177.584 0.708 0.000 1.041 245 A CA -0.509 51.742 52.037 0.356 0.000 0.708 245 A CB 1.371 20.456 19.000 0.143 0.000 1.257 245 A HN 1.284 nan 8.150 nan 0.000 0.414 246 A N 0.765 123.978 122.820 0.656 0.000 2.413 246 A HA 0.873 5.193 4.320 -0.001 0.000 0.307 246 A C -1.096 176.455 177.584 -0.054 0.000 1.087 246 A CA -0.638 51.604 52.037 0.342 0.000 0.750 246 A CB 1.738 20.838 19.000 0.167 0.000 1.296 246 A HN 2.123 nan 8.150 nan 0.000 0.423 247 V N 2.035 121.628 119.914 -0.534 0.000 2.733 247 V HA 0.572 4.691 4.120 -0.001 0.000 0.306 247 V C -1.196 174.543 176.094 -0.593 0.000 1.084 247 V CA -0.463 61.413 62.300 -0.707 0.000 0.905 247 V CB 2.026 33.063 31.823 -1.311 0.000 1.010 247 V HN 0.824 nan 8.190 nan 0.000 0.424 248 V N 7.372 127.047 119.914 -0.398 0.000 2.406 248 V HA 0.575 4.695 4.120 -0.001 0.000 0.272 248 V C 0.149 176.023 176.094 -0.366 0.000 1.043 248 V CA 0.067 62.165 62.300 -0.336 0.000 0.915 248 V CB 1.303 33.005 31.823 -0.201 0.000 0.988 248 V HN 0.934 nan 8.190 nan 0.000 0.466 249 V N 3.902 123.560 119.914 -0.426 0.000 2.960 249 V HA 0.782 4.902 4.120 -0.001 0.000 0.315 249 V C -2.877 173.112 176.094 -0.175 0.000 1.087 249 V CA -2.992 59.077 62.300 -0.384 0.000 0.982 249 V CB 2.220 33.565 31.823 -0.797 0.000 1.039 249 V HN 0.634 nan 8.190 nan 0.000 0.437 250 P HA 0.278 nan 4.420 nan 0.000 0.271 250 P C -0.200 177.112 177.300 0.021 0.000 1.216 250 P CA 0.246 63.355 63.100 0.013 0.000 0.771 250 P CB 0.572 32.306 31.700 0.056 0.000 0.864 251 S N 2.126 117.847 115.700 0.035 0.000 2.552 251 S HA 0.304 4.773 4.470 -0.001 0.000 0.289 251 S C 1.615 176.257 174.600 0.070 0.000 1.304 251 S CA 1.120 59.348 58.200 0.047 0.000 1.063 251 S CB -0.515 62.710 63.200 0.042 0.000 0.848 251 S HN 0.919 nan 8.310 nan 0.000 0.499 252 G N 2.508 111.360 108.800 0.086 0.000 2.199 252 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.254 252 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.254 252 G C 0.373 175.343 174.900 0.117 0.000 0.982 252 G CA 0.305 45.462 45.100 0.095 0.000 0.632 252 G HN 0.666 nan 8.290 nan 0.000 0.529 253 Q N -0.390 119.491 119.800 0.135 0.000 2.198 253 Q HA 0.298 4.638 4.340 -0.001 0.000 0.209 253 Q C 1.716 177.892 176.000 0.294 0.000 0.848 253 Q CA 0.178 56.099 55.803 0.196 0.000 0.974 253 Q CB 0.336 29.205 28.738 0.218 0.000 1.115 253 Q HN 0.562 nan 8.270 nan 0.000 0.494 254 E N 0.971 121.304 120.200 0.222 0.000 2.097 254 E HA -0.224 4.126 4.350 -0.001 0.000 0.196 254 E C 1.699 178.531 176.600 0.388 0.000 1.000 254 E CA 1.151 57.702 56.400 0.250 0.000 0.804 254 E CB 0.100 29.952 29.700 0.253 0.000 0.740 254 E HN 0.216 nan 8.360 nan 0.000 0.454 255 Q N 0.084 120.075 119.800 0.318 0.000 2.364 255 Q HA -0.100 4.240 4.340 -0.001 0.000 0.209 255 Q C 1.786 177.926 176.000 0.233 0.000 0.977 255 Q CA 0.965 56.928 55.803 0.266 0.000 0.885 255 Q CB -0.119 28.727 28.738 0.180 0.000 0.941 255 Q HN 0.346 nan 8.270 nan 0.000 0.464 256 R N -0.751 119.889 120.500 0.233 0.000 2.193 256 R HA -0.015 4.325 4.340 -0.001 0.000 0.213 256 R C 0.064 176.362 176.300 -0.004 0.000 1.055 256 R CA 0.309 56.440 56.100 0.052 0.000 0.995 256 R CB 0.125 30.358 30.300 -0.111 0.000 0.893 256 R HN 0.161 nan 8.270 nan 0.000 0.459 257 Y N 0.755 121.154 120.300 0.165 0.000 2.308 257 Y HA 0.209 4.759 4.550 -0.001 0.000 0.329 257 Y C 0.653 176.765 175.900 0.353 0.000 1.111 257 Y CA -0.636 57.612 58.100 0.247 0.000 1.179 257 Y CB 1.502 40.056 38.460 0.157 0.000 1.201 257 Y HN -0.105 nan 8.280 nan 0.000 0.483 258 T N -0.713 114.152 114.554 0.519 0.000 2.893 258 T HA 0.462 4.812 4.350 -0.001 0.000 0.293 258 T C -1.048 173.663 174.700 0.018 0.000 1.027 258 T CA -0.890 61.348 62.100 0.230 0.000 0.988 258 T CB 1.097 69.986 68.868 0.036 0.000 1.043 258 T HN 0.798 nan 8.240 nan 0.000 0.461 259 c N 4.403 122.744 118.600 -0.432 0.000 2.319 259 c HA 0.611 5.181 4.570 -0.001 0.000 0.335 259 c C -0.394 173.279 174.090 -0.695 0.000 1.274 259 c CA -0.370 55.469 56.329 -0.817 0.000 1.806 259 c CB -0.794 41.078 42.510 -1.063 0.000 2.329 259 c HN 0.995 nan 8.230 nan 0.000 0.524 260 H N 4.443 123.362 119.070 -0.252 0.000 2.505 260 H HA 0.484 5.039 4.556 -0.001 0.000 0.338 260 H C -0.764 174.472 175.328 -0.153 0.000 1.057 260 H CA -0.299 55.665 56.048 -0.140 0.000 1.202 260 H CB 1.795 31.510 29.762 -0.079 0.000 1.466 260 H HN 0.506 nan 8.280 nan 0.000 0.499 261 V N 4.492 124.380 119.914 -0.043 0.000 2.384 261 V HA 0.198 4.317 4.120 -0.001 0.000 0.287 261 V C -0.157 175.921 176.094 -0.028 0.000 1.020 261 V CA -0.700 61.559 62.300 -0.069 0.000 0.850 261 V CB 1.658 33.425 31.823 -0.093 0.000 0.987 261 V HN 0.714 nan 8.190 nan 0.000 0.436 262 Q N 4.260 124.038 119.800 -0.037 0.000 2.331 262 Q HA 0.618 4.958 4.340 -0.001 0.000 0.267 262 Q C -0.973 175.028 176.000 0.002 0.000 1.006 262 Q CA -0.554 55.239 55.803 -0.017 0.000 0.818 262 Q CB 2.460 31.178 28.738 -0.033 0.000 1.276 262 Q HN 0.797 nan 8.270 nan 0.000 0.450 263 H N 1.174 120.188 119.070 -0.094 0.000 3.112 263 H HA 0.071 4.627 4.556 -0.001 0.000 0.347 263 H C -0.372 174.931 175.328 -0.042 0.000 1.188 263 H CA -0.206 55.781 56.048 -0.101 0.000 1.240 263 H CB 1.649 31.321 29.762 -0.150 0.000 1.920 263 H HN 0.757 nan 8.280 nan 0.000 0.535 264 E N 2.041 121.979 120.200 -0.436 0.000 2.333 264 E HA -0.069 4.280 4.350 -0.001 0.000 0.198 264 E C 1.571 178.196 176.600 0.043 0.000 1.007 264 E CA 1.016 57.310 56.400 -0.176 0.000 0.845 264 E CB 0.154 29.721 29.700 -0.222 0.000 0.766 264 E HN 0.653 nan 8.360 nan 0.000 0.507 265 G N 0.417 109.408 108.800 0.319 0.000 3.088 265 G HA2 0.112 4.072 3.960 -0.001 0.000 0.212 265 G HA3 0.112 4.072 3.960 -0.001 0.000 0.212 265 G C 0.250 175.271 174.900 0.201 0.000 1.173 265 G CA -0.147 45.146 45.100 0.322 0.000 0.779 265 G HN 0.001 nan 8.290 nan 0.000 0.540 266 L N -0.010 121.308 121.223 0.158 0.000 2.329 266 L HA 0.340 4.679 4.340 -0.001 0.000 0.279 266 L C -1.427 175.480 176.870 0.062 0.000 1.014 266 L CA -1.976 52.921 54.840 0.095 0.000 0.814 266 L CB 2.371 44.478 42.059 0.080 0.000 1.257 266 L HN -0.132 nan 8.230 nan 0.000 0.424 267 P HA -0.112 nan 4.420 nan 0.000 0.216 267 P C -0.723 176.594 177.300 0.028 0.000 1.150 267 P CA 1.265 64.387 63.100 0.036 0.000 0.837 267 P CB 0.163 31.883 31.700 0.033 0.000 0.786 268 K N -2.885 117.533 120.400 0.030 0.000 2.551 268 K HA 0.488 4.808 4.320 -0.001 0.000 0.269 268 K C -3.308 173.310 176.600 0.029 0.000 0.949 268 K CA -2.373 53.929 56.287 0.025 0.000 0.849 268 K CB 0.578 33.091 32.500 0.022 0.000 1.411 268 K HN -0.354 nan 8.250 nan 0.000 0.432 269 P HA -0.005 nan 4.420 nan 0.000 0.266 269 P C -0.756 176.567 177.300 0.038 0.000 1.186 269 P CA 0.067 63.187 63.100 0.034 0.000 0.767 269 P CB 0.377 32.101 31.700 0.040 0.000 0.820 270 L N 1.893 123.131 121.223 0.025 0.000 2.334 270 L HA 0.500 4.839 4.340 -0.001 0.000 0.275 270 L C 0.408 177.265 176.870 -0.021 0.000 1.036 270 L CA -0.296 54.548 54.840 0.007 0.000 0.807 270 L CB 1.603 43.658 42.059 -0.007 0.000 1.231 270 L HN 0.279 nan 8.230 nan 0.000 0.438 271 T N 3.098 117.625 114.554 -0.046 0.000 2.841 271 T HA 0.648 4.997 4.350 -0.001 0.000 0.285 271 T C -0.711 173.914 174.700 -0.126 0.000 0.991 271 T CA -0.434 61.570 62.100 -0.161 0.000 0.966 271 T CB 1.458 70.284 68.868 -0.070 0.000 0.962 271 T HN 0.103 nan 8.240 nan 0.000 0.438 272 L N 2.765 123.881 121.223 -0.178 0.000 2.346 272 L HA 0.716 5.056 4.340 -0.001 0.000 0.274 272 L C 0.111 176.987 176.870 0.010 0.000 1.007 272 L CA -0.647 54.160 54.840 -0.055 0.000 0.818 272 L CB 1.867 43.907 42.059 -0.031 0.000 1.284 272 L HN 0.439 nan 8.230 nan 0.000 0.424 273 R N 1.279 121.841 120.500 0.102 0.000 2.795 273 R HA 0.289 4.629 4.340 -0.001 0.000 0.275 273 R C -1.419 175.046 176.300 0.275 0.000 0.981 273 R CA -0.731 55.491 56.100 0.204 0.000 0.917 273 R CB 1.688 32.074 30.300 0.143 0.000 1.202 273 R HN 0.778 nan 8.270 nan 0.000 0.469 274 W N 5.695 127.097 121.300 0.170 0.000 2.381 274 W HA 0.047 4.706 4.660 -0.001 0.000 0.321 274 W C -0.450 176.129 176.519 0.099 0.000 1.407 274 W CA 0.794 58.229 57.345 0.151 0.000 1.274 274 W CB 0.345 29.911 29.460 0.178 0.000 1.310 274 W HN 0.793 nan 8.180 nan 0.000 0.551 275 E N 0.000 119.782 120.200 -0.696 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 275 E CA 0.000 56.044 56.400 -0.594 0.000 0.976 275 E CB 0.000 29.290 29.700 -0.683 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440