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 3gso_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 FQKWVAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRW 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 3.907 3.960 -0.088 0.000 0.244 1 G C 0.000 174.776 174.900 -0.207 0.000 0.946 1 G CA 0.000 45.051 45.100 -0.082 0.000 0.502 2 S N -0.581 114.960 115.700 -0.265 0.000 2.617 2 S HA 0.767 5.184 4.470 -0.088 0.000 0.269 2 S C -0.328 173.928 174.600 -0.574 0.000 1.292 2 S CA -0.405 57.643 58.200 -0.253 0.000 1.010 2 S CB 1.151 64.278 63.200 -0.122 0.000 0.944 2 S HN 0.738 nan 8.310 nan 0.000 0.536 3 H N -0.293 118.757 119.070 -0.034 0.000 2.946 3 H HA 0.723 5.224 4.556 -0.091 0.000 0.365 3 H C -0.693 174.608 175.328 -0.045 0.000 1.197 3 H CA -0.591 55.413 56.048 -0.074 0.000 1.131 3 H CB 1.963 31.603 29.762 -0.204 0.000 1.849 3 H HN 0.916 nan 8.280 nan 0.000 0.555 4 S N 0.713 116.485 115.700 0.119 0.000 2.579 4 S HA 0.583 5.000 4.470 -0.088 0.000 0.272 4 S C -0.843 173.838 174.600 0.135 0.000 1.141 4 S CA -0.981 57.285 58.200 0.109 0.000 0.843 4 S CB 2.710 65.963 63.200 0.088 0.000 1.122 4 S HN 0.594 nan 8.310 nan 0.000 0.468 5 M N 2.261 121.960 119.600 0.166 0.000 2.259 5 M HA 0.634 5.061 4.480 -0.088 0.000 0.304 5 M C -1.561 174.853 176.300 0.191 0.000 1.019 5 M CA -0.349 55.075 55.300 0.206 0.000 0.922 5 M CB 1.400 34.159 32.600 0.265 0.000 1.600 5 M HN 0.776 nan 8.290 nan 0.000 0.433 6 R N 3.786 124.356 120.500 0.116 0.000 2.673 6 R HA 0.457 4.745 4.340 -0.088 0.000 0.281 6 R C -2.091 174.064 176.300 -0.241 0.000 0.991 6 R CA -0.583 55.488 56.100 -0.049 0.000 0.896 6 R CB 1.971 32.211 30.300 -0.100 0.000 1.201 6 R HN 0.744 nan 8.270 nan 0.000 0.457 7 Y N 1.253 121.330 120.300 -0.372 0.000 2.429 7 Y HA 0.524 5.021 4.550 -0.088 0.000 0.342 7 Y C -0.368 174.968 175.900 -0.940 0.000 1.004 7 Y CA -0.613 57.155 58.100 -0.554 0.000 1.075 7 Y CB 1.752 39.832 38.460 -0.633 0.000 1.214 7 Y HN 0.371 nan 8.280 nan 0.000 0.455 8 F N 3.119 122.746 119.950 -0.539 0.000 2.540 8 F HA 0.610 5.091 4.527 -0.077 0.000 0.317 8 F C -1.229 174.160 175.800 -0.684 0.000 1.104 8 F CA -1.185 56.577 58.000 -0.396 0.000 0.913 8 F CB 1.314 40.220 39.000 -0.156 0.000 1.170 8 F HN 0.197 nan 8.300 nan 0.000 0.450 9 F N 0.482 120.542 119.950 0.183 0.000 2.547 9 F HA 0.640 5.125 4.527 -0.071 0.000 0.316 9 F C -0.288 175.615 175.800 0.172 0.000 1.121 9 F CA -0.862 57.202 58.000 0.107 0.000 0.911 9 F CB 2.464 41.616 39.000 0.253 0.000 1.179 9 F HN 0.223 nan 8.300 nan 0.000 0.443 10 T N 1.524 116.207 114.554 0.215 0.000 2.841 10 T HA 0.565 4.862 4.350 -0.088 0.000 0.285 10 T C -0.775 174.101 174.700 0.293 0.000 0.991 10 T CA -0.834 61.392 62.100 0.211 0.000 0.966 10 T CB 1.632 70.554 68.868 0.091 0.000 0.962 10 T HN 0.457 nan 8.240 nan 0.000 0.438 11 S N 1.926 117.854 115.700 0.380 0.000 2.500 11 S HA 0.689 5.106 4.470 -0.088 0.000 0.301 11 S C -0.545 174.189 174.600 0.223 0.000 1.092 11 S CA -0.715 57.720 58.200 0.392 0.000 1.030 11 S CB 1.484 65.004 63.200 0.534 0.000 1.031 11 S HN 0.515 nan 8.310 nan 0.000 0.483 12 V N 3.298 123.323 119.914 0.186 0.000 2.444 12 V HA 0.446 4.513 4.120 -0.088 0.000 0.294 12 V C 0.284 176.452 176.094 0.123 0.000 1.022 12 V CA -0.864 61.509 62.300 0.123 0.000 0.850 12 V CB 1.679 33.548 31.823 0.077 0.000 0.992 12 V HN 1.003 nan 8.190 nan 0.000 0.426 13 S N 5.175 120.950 115.700 0.125 0.000 2.585 13 S HA 0.485 4.902 4.470 -0.088 0.000 0.273 13 S C -0.019 174.631 174.600 0.083 0.000 1.339 13 S CA -0.575 57.696 58.200 0.120 0.000 1.028 13 S CB 0.685 63.976 63.200 0.151 0.000 0.906 13 S HN 0.681 nan 8.310 nan 0.000 0.528 14 R N 1.923 122.468 120.500 0.076 0.000 2.396 14 R HA 0.321 4.608 4.340 -0.088 0.000 0.292 14 R C -2.586 173.744 176.300 0.051 0.000 1.240 14 R CA -1.827 54.305 56.100 0.055 0.000 1.270 14 R CB 0.952 31.283 30.300 0.053 0.000 1.108 14 R HN 0.580 nan 8.270 nan 0.000 0.573 15 P HA 0.024 nan 4.420 nan 0.000 0.262 15 P C 0.396 177.715 177.300 0.031 0.000 1.455 15 P CA 0.668 63.794 63.100 0.044 0.000 1.217 15 P CB 0.687 32.410 31.700 0.039 0.000 1.625 16 G N 2.164 110.983 108.800 0.031 0.000 3.609 16 G HA2 -0.054 3.853 3.960 -0.088 0.000 0.219 16 G HA3 -0.054 3.853 3.960 -0.088 0.000 0.219 16 G C 0.051 174.965 174.900 0.023 0.000 0.951 16 G CA -0.461 44.654 45.100 0.024 0.000 0.867 16 G HN 0.606 nan 8.290 nan 0.000 0.478 17 R N -0.170 120.346 120.500 0.027 0.000 2.633 17 R HA 0.512 4.799 4.340 -0.088 0.000 0.256 17 R C 0.268 176.586 176.300 0.031 0.000 1.131 17 R CA 0.607 56.722 56.100 0.025 0.000 0.994 17 R CB 0.880 31.192 30.300 0.021 0.000 1.261 17 R HN 1.779 nan 8.270 nan 0.000 0.446 18 G N 2.328 111.146 108.800 0.030 0.000 2.725 18 G HA2 -0.225 3.682 3.960 -0.088 0.000 0.220 18 G HA3 -0.225 3.682 3.960 -0.088 0.000 0.220 18 G C -0.803 174.124 174.900 0.044 0.000 1.357 18 G CA -0.288 44.833 45.100 0.034 0.000 0.866 18 G HN 0.638 nan 8.290 nan 0.000 0.548 19 E N 0.939 121.169 120.200 0.050 0.000 2.345 19 E HA 0.436 4.733 4.350 -0.088 0.000 0.259 19 E C -1.935 174.717 176.600 0.087 0.000 1.117 19 E CA -1.254 55.183 56.400 0.062 0.000 0.913 19 E CB 0.521 30.254 29.700 0.056 0.000 1.057 19 E HN 0.349 nan 8.360 nan 0.000 0.432 20 P HA 0.009 nan 4.420 nan 0.000 0.270 20 P C -0.698 176.710 177.300 0.179 0.000 1.223 20 P CA -0.144 63.044 63.100 0.146 0.000 0.785 20 P CB 0.449 32.261 31.700 0.186 0.000 0.923 21 R N 2.058 122.661 120.500 0.172 0.000 2.316 21 R HA 0.342 4.629 4.340 -0.088 0.000 0.314 21 R C -1.433 175.039 176.300 0.286 0.000 1.069 21 R CA 0.029 56.238 56.100 0.183 0.000 0.959 21 R CB -1.157 29.211 30.300 0.113 0.000 0.987 21 R HN 0.396 nan 8.270 nan 0.000 0.446 22 F N 6.059 126.103 119.950 0.156 0.000 2.493 22 F HA 0.593 5.077 4.527 -0.073 0.000 0.329 22 F C -1.185 174.751 175.800 0.227 0.000 1.126 22 F CA -1.084 57.042 58.000 0.209 0.000 0.937 22 F CB 1.049 40.184 39.000 0.226 0.000 1.146 22 F HN 0.447 nan 8.300 nan 0.000 0.442 23 I N 5.841 126.159 120.570 -0.421 0.000 2.478 23 I HA 0.642 4.759 4.170 -0.088 0.000 0.287 23 I C -0.867 174.918 176.117 -0.553 0.000 1.042 23 I CA -0.855 60.228 61.300 -0.361 0.000 1.067 23 I CB 1.893 39.810 38.000 -0.140 0.000 1.233 23 I HN 0.781 nan 8.210 nan 0.000 0.431 24 A N 6.409 128.964 122.820 -0.443 0.000 2.343 24 A HA 0.889 5.156 4.320 -0.088 0.000 0.316 24 A C -0.763 176.692 177.584 -0.215 0.000 1.104 24 A CA -0.584 51.234 52.037 -0.365 0.000 0.768 24 A CB 1.589 20.503 19.000 -0.144 0.000 1.213 24 A HN 0.593 nan 8.150 nan 0.000 0.456 25 V N -0.100 119.672 119.914 -0.237 0.000 2.789 25 V HA 0.969 5.036 4.120 -0.088 0.000 0.311 25 V C 0.072 176.094 176.094 -0.120 0.000 1.073 25 V CA -0.116 62.090 62.300 -0.157 0.000 0.921 25 V CB 1.432 33.204 31.823 -0.085 0.000 1.009 25 V HN 1.407 nan 8.190 nan 0.000 0.426 26 G N 2.512 111.100 108.800 -0.353 0.000 2.461 26 G HA2 0.708 4.615 3.960 -0.088 0.000 0.323 26 G HA3 0.708 4.615 3.960 -0.088 0.000 0.323 26 G C -1.891 172.737 174.900 -0.453 0.000 1.229 26 G CA -0.655 44.087 45.100 -0.597 0.000 0.941 26 G HN 0.684 nan 8.290 nan 0.000 0.477 27 Y N 0.384 120.729 120.300 0.075 0.000 2.462 27 Y HA 0.517 5.026 4.550 -0.067 0.000 0.346 27 Y C -0.091 176.052 175.900 0.406 0.000 0.976 27 Y CA -0.814 57.496 58.100 0.350 0.000 1.044 27 Y CB 2.877 41.492 38.460 0.259 0.000 1.230 27 Y HN 0.361 nan 8.280 nan 0.000 0.455 28 V N 4.275 124.499 119.914 0.516 0.000 2.384 28 V HA 0.288 4.356 4.120 -0.088 0.000 0.287 28 V C -0.255 176.034 176.094 0.325 0.000 1.020 28 V CA -0.711 61.749 62.300 0.267 0.000 0.850 28 V CB 0.910 32.748 31.823 0.025 0.000 0.987 28 V HN 0.971 nan 8.190 nan 0.000 0.436 29 D N 3.301 123.852 120.400 0.251 0.000 3.574 29 D HA -0.241 4.346 4.640 -0.088 0.000 0.153 29 D C 0.541 176.997 176.300 0.259 0.000 0.965 29 D CA 1.766 55.892 54.000 0.211 0.000 1.047 29 D CB -0.300 40.644 40.800 0.240 0.000 0.492 29 D HN 0.712 nan 8.370 nan 0.000 0.492 30 D N 0.671 121.238 120.400 0.278 0.000 2.395 30 D HA 0.140 4.727 4.640 -0.088 0.000 0.226 30 D C -0.293 176.427 176.300 0.699 0.000 1.146 30 D CA 0.396 54.609 54.000 0.354 0.000 0.830 30 D CB 0.129 40.962 40.800 0.056 0.000 0.958 30 D HN 0.043 nan 8.370 nan 0.000 0.501 31 T N 0.959 115.921 114.554 0.680 0.000 2.791 31 T HA 0.146 4.443 4.350 -0.088 0.000 0.288 31 T C 0.031 174.948 174.700 0.363 0.000 0.999 31 T CA -0.537 61.886 62.100 0.538 0.000 0.952 31 T CB 2.397 71.568 68.868 0.505 0.000 0.938 31 T HN -0.020 nan 8.240 nan 0.000 0.444 32 Q N 2.700 122.499 119.800 -0.001 0.000 2.313 32 Q HA 0.228 4.515 4.340 -0.088 0.000 0.266 32 Q C -0.089 175.821 176.000 -0.150 0.000 0.989 32 Q CA -0.029 55.464 55.803 -0.517 0.000 0.890 32 Q CB 0.316 28.669 28.738 -0.642 0.000 1.200 32 Q HN 0.827 nan 8.270 nan 0.000 0.396 33 F N 2.807 122.560 119.950 -0.328 0.000 2.778 33 F HA 0.305 4.782 4.527 -0.084 0.000 0.314 33 F C -0.459 175.198 175.800 -0.240 0.000 1.073 33 F CA -0.330 57.445 58.000 -0.375 0.000 1.218 33 F CB 0.348 39.041 39.000 -0.513 0.000 1.037 33 F HN 0.182 nan 8.300 nan 0.000 0.594 34 V N 0.470 119.944 119.914 -0.732 0.000 3.114 34 V HA 0.896 4.963 4.120 -0.088 0.000 0.308 34 V C -1.118 174.807 176.094 -0.281 0.000 1.168 34 V CA -1.190 60.877 62.300 -0.387 0.000 1.015 34 V CB 1.929 33.554 31.823 -0.330 0.000 1.050 34 V HN 0.556 nan 8.190 nan 0.000 0.433 35 R N 1.679 122.115 120.500 -0.107 0.000 2.707 35 R HA 0.855 5.142 4.340 -0.088 0.000 0.272 35 R C -1.894 174.453 176.300 0.078 0.000 1.011 35 R CA -0.603 55.457 56.100 -0.067 0.000 0.893 35 R CB 1.767 31.998 30.300 -0.115 0.000 1.233 35 R HN 0.933 nan 8.270 nan 0.000 0.464 36 F N 1.335 121.244 119.950 -0.069 0.000 2.561 36 F HA 0.499 4.972 4.527 -0.090 0.000 0.313 36 F C -1.504 174.274 175.800 -0.036 0.000 1.126 36 F CA -0.641 57.359 58.000 0.001 0.000 0.918 36 F CB 2.288 41.352 39.000 0.107 0.000 1.199 36 F HN 0.709 nan 8.300 nan 0.000 0.444 37 D N 2.925 123.030 120.400 -0.492 0.000 2.549 37 D HA 0.172 4.759 4.640 -0.088 0.000 0.251 37 D C 0.633 176.695 176.300 -0.397 0.000 1.153 37 D CA -0.051 53.785 54.000 -0.275 0.000 0.861 37 D CB 2.131 42.817 40.800 -0.190 0.000 1.207 37 D HN 0.567 nan 8.370 nan 0.000 0.543 38 S N 2.592 118.286 115.700 -0.010 0.000 2.440 38 S HA -0.176 4.241 4.470 -0.088 0.000 0.238 38 S C 1.050 175.645 174.600 -0.009 0.000 1.010 38 S CA 0.884 59.144 58.200 0.099 0.000 0.972 38 S CB 0.090 63.503 63.200 0.355 0.000 0.774 38 S HN 0.384 nan 8.310 nan 0.000 0.501 39 D N 1.986 122.365 120.400 -0.034 0.000 2.347 39 D HA 0.393 4.980 4.640 -0.088 0.000 0.213 39 D C 0.874 177.128 176.300 -0.078 0.000 0.985 39 D CA 0.635 54.614 54.000 -0.035 0.000 0.879 39 D CB -0.061 40.727 40.800 -0.020 0.000 0.919 39 D HN 0.618 nan 8.370 nan 0.000 0.526 40 A N 0.122 122.856 122.820 -0.145 0.000 2.332 40 A HA 0.533 4.800 4.320 -0.088 0.000 0.258 40 A C 1.413 178.916 177.584 -0.135 0.000 1.087 40 A CA 0.323 52.267 52.037 -0.155 0.000 0.802 40 A CB 0.710 19.579 19.000 -0.218 0.000 1.042 40 A HN 0.123 nan 8.150 nan 0.000 0.489 41 A N 0.566 123.325 122.820 -0.103 0.000 2.016 41 A HA 0.047 4.314 4.320 -0.088 0.000 0.217 41 A C 2.341 179.884 177.584 -0.068 0.000 1.162 41 A CA 1.837 53.831 52.037 -0.071 0.000 0.662 41 A CB -0.882 18.085 19.000 -0.055 0.000 0.812 41 A HN 1.601 nan 8.150 nan 0.000 0.450 42 S N -1.316 114.328 115.700 -0.093 0.000 2.402 42 S HA -0.165 4.252 4.470 -0.088 0.000 0.229 42 S C 0.905 175.487 174.600 -0.029 0.000 1.021 42 S CA 1.157 59.317 58.200 -0.066 0.000 0.974 42 S CB -0.321 62.829 63.200 -0.083 0.000 0.800 42 S HN 0.519 nan 8.310 nan 0.000 0.484 43 Q N 0.501 120.257 119.800 -0.074 0.000 2.461 43 Q HA -0.141 4.147 4.340 -0.088 0.000 0.273 43 Q C -0.724 175.445 176.000 0.281 0.000 1.163 43 Q CA 1.002 56.844 55.803 0.064 0.000 0.929 43 Q CB -1.400 27.414 28.738 0.128 0.000 1.334 43 Q HN 0.674 nan 8.270 nan 0.000 0.499 44 R N -0.353 120.259 120.500 0.187 0.000 2.807 44 R HA 0.537 4.824 4.340 -0.088 0.000 0.276 44 R C 0.310 176.843 176.300 0.389 0.000 0.979 44 R CA -1.406 54.864 56.100 0.283 0.000 0.928 44 R CB 0.741 31.117 30.300 0.126 0.000 1.191 44 R HN 0.138 nan 8.270 nan 0.000 0.471 45 M N 1.714 121.588 119.600 0.456 0.000 2.248 45 M HA 0.029 4.456 4.480 -0.088 0.000 0.345 45 M C -0.423 176.048 176.300 0.285 0.000 1.243 45 M CA 1.206 56.763 55.300 0.428 0.000 1.090 45 M CB 0.234 33.071 32.600 0.395 0.000 1.683 45 M HN 0.369 nan 8.290 nan 0.000 0.450 46 E N 6.541 126.828 120.200 0.145 0.000 2.212 46 E HA 0.492 4.789 4.350 -0.088 0.000 0.268 46 E C -2.488 174.076 176.600 -0.061 0.000 0.902 46 E CA -2.108 54.238 56.400 -0.091 0.000 0.779 46 E CB 1.249 30.880 29.700 -0.115 0.000 1.172 46 E HN 0.475 nan 8.360 nan 0.000 0.409 47 P HA 0.120 nan 4.420 nan 0.000 0.275 47 P C -0.185 177.034 177.300 -0.134 0.000 1.227 47 P CA -0.268 62.788 63.100 -0.074 0.000 0.781 47 P CB 0.993 32.582 31.700 -0.185 0.000 0.906 48 R N 0.711 121.117 120.500 -0.156 0.000 2.549 48 R HA 0.484 4.771 4.340 -0.088 0.000 0.344 48 R C -0.072 176.091 176.300 -0.228 0.000 0.979 48 R CA -0.239 55.748 56.100 -0.187 0.000 1.140 48 R CB 0.788 30.970 30.300 -0.197 0.000 1.377 48 R HN 0.569 nan 8.270 nan 0.000 0.541 49 A N 1.160 123.771 122.820 -0.348 0.000 2.455 49 A HA 0.572 4.839 4.320 -0.088 0.000 0.300 49 A C -2.143 175.116 177.584 -0.542 0.000 1.040 49 A CA -1.198 50.523 52.037 -0.527 0.000 0.697 49 A CB 1.892 20.308 19.000 -0.974 0.000 1.265 49 A HN -0.193 nan 8.150 nan 0.000 0.407 50 P HA -0.165 nan 4.420 nan 0.000 0.216 50 P C 1.383 178.636 177.300 -0.079 0.000 1.150 50 P CA 1.635 64.653 63.100 -0.137 0.000 0.837 50 P CB -0.198 31.493 31.700 -0.015 0.000 0.786 51 W N -0.577 120.750 121.300 0.045 0.000 2.525 51 W HA 0.024 4.640 4.660 -0.073 0.000 0.259 51 W C 1.408 177.966 176.519 0.065 0.000 1.253 51 W CA -0.185 57.185 57.345 0.042 0.000 1.262 51 W CB -1.457 28.010 29.460 0.012 0.000 1.122 51 W HN -0.123 nan 8.180 nan 0.000 0.607 52 I N 1.848 122.304 120.570 -0.191 0.000 3.059 52 I HA -0.089 4.028 4.170 -0.088 0.000 0.270 52 I C 2.104 178.373 176.117 0.254 0.000 1.238 52 I CA 1.141 62.454 61.300 0.021 0.000 1.478 52 I CB -0.321 37.632 38.000 -0.079 0.000 1.097 52 I HN -0.120 nan 8.210 nan 0.000 0.455 53 E N -0.170 120.135 120.200 0.176 0.000 2.409 53 E HA -0.229 4.068 4.350 -0.088 0.000 0.198 53 E C 1.870 178.609 176.600 0.232 0.000 1.024 53 E CA 0.538 57.066 56.400 0.213 0.000 0.861 53 E CB -0.082 29.654 29.700 0.059 0.000 0.788 53 E HN 0.628 nan 8.360 nan 0.000 0.521 54 Q N 0.705 120.625 119.800 0.200 0.000 2.170 54 Q HA -0.103 4.184 4.340 -0.088 0.000 0.203 54 Q C 0.358 176.465 176.000 0.177 0.000 0.976 54 Q CA 0.678 56.584 55.803 0.170 0.000 0.858 54 Q CB 0.096 28.929 28.738 0.158 0.000 0.907 54 Q HN 0.216 nan 8.270 nan 0.000 0.433 55 E N 0.680 120.986 120.200 0.178 0.000 2.398 55 E HA 0.154 4.451 4.350 -0.088 0.000 0.263 55 E C 0.137 176.919 176.600 0.302 0.000 1.046 55 E CA 0.140 56.585 56.400 0.074 0.000 0.908 55 E CB 0.627 30.039 29.700 -0.480 0.000 0.963 55 E HN 0.204 nan 8.360 nan 0.000 0.431 56 G N 2.210 111.161 108.800 0.251 0.000 2.580 56 G HA2 0.178 4.085 3.960 -0.088 0.000 0.278 56 G HA3 0.178 4.085 3.960 -0.088 0.000 0.278 56 G C -1.471 173.694 174.900 0.442 0.000 1.212 56 G CA -0.997 44.291 45.100 0.313 0.000 0.939 56 G HN 0.286 nan 8.290 nan 0.000 0.513 57 P HA -0.175 nan 4.420 nan 0.000 0.217 57 P C 1.275 178.758 177.300 0.305 0.000 1.148 57 P CA 1.236 64.567 63.100 0.385 0.000 0.828 57 P CB 0.273 32.111 31.700 0.229 0.000 0.783 58 E N -1.095 119.240 120.200 0.226 0.000 2.110 58 E HA -0.214 4.083 4.350 -0.088 0.000 0.193 58 E C 2.099 178.778 176.600 0.132 0.000 0.988 58 E CA 0.793 57.289 56.400 0.161 0.000 0.804 58 E CB -0.453 29.334 29.700 0.145 0.000 0.745 58 E HN 0.184 nan 8.360 nan 0.000 0.458 59 Y N -0.147 120.152 120.300 -0.002 0.000 2.097 59 Y HA -0.273 4.220 4.550 -0.095 0.000 0.282 59 Y C 1.790 177.532 175.900 -0.263 0.000 1.152 59 Y CA 2.297 60.284 58.100 -0.188 0.000 1.136 59 Y CB -0.708 37.563 38.460 -0.316 0.000 0.975 59 Y HN 0.099 nan 8.280 nan 0.000 0.498 60 W N 0.854 122.265 121.300 0.185 0.000 2.358 60 W HA -0.184 4.417 4.660 -0.099 0.000 0.303 60 W C 2.191 178.704 176.519 -0.010 0.000 1.208 60 W CA 1.139 58.528 57.345 0.074 0.000 1.274 60 W CB -0.500 29.050 29.460 0.151 0.000 1.138 60 W HN 0.085 nan 8.180 nan 0.000 0.515 61 D N -0.430 120.083 120.400 0.188 0.000 2.097 61 D HA -0.140 4.447 4.640 -0.088 0.000 0.195 61 D C 2.405 178.701 176.300 -0.007 0.000 0.989 61 D CA 1.913 55.969 54.000 0.094 0.000 0.827 61 D CB -1.159 39.694 40.800 0.088 0.000 0.966 61 D HN 0.213 nan 8.370 nan 0.000 0.456 62 G N 0.936 109.687 108.800 -0.081 0.000 2.421 62 G HA2 -0.231 3.676 3.960 -0.088 0.000 0.216 62 G HA3 -0.231 3.676 3.960 -0.088 0.000 0.216 62 G C 1.519 176.284 174.900 -0.225 0.000 1.171 62 G CA 0.517 45.526 45.100 -0.153 0.000 0.775 62 G HN 0.148 nan 8.290 nan 0.000 0.543 63 E N 0.506 120.497 120.200 -0.349 0.000 2.106 63 E HA -0.073 4.224 4.350 -0.088 0.000 0.192 63 E C 2.762 179.260 176.600 -0.170 0.000 0.984 63 E CA 1.237 57.430 56.400 -0.346 0.000 0.806 63 E CB -0.821 28.557 29.700 -0.537 0.000 0.750 63 E HN 0.324 nan 8.360 nan 0.000 0.458 64 T N 1.221 115.743 114.554 -0.054 0.000 2.708 64 T HA -0.159 4.138 4.350 -0.088 0.000 0.266 64 T C 1.991 176.632 174.700 -0.098 0.000 1.037 64 T CA 1.492 63.588 62.100 -0.007 0.000 1.146 64 T CB -0.113 68.821 68.868 0.110 0.000 0.865 64 T HN 0.123 nan 8.240 nan 0.000 0.435 65 R N 1.059 121.509 120.500 -0.083 0.000 2.080 65 R HA -0.095 4.192 4.340 -0.088 0.000 0.236 65 R C 2.411 178.632 176.300 -0.132 0.000 1.137 65 R CA 1.613 57.657 56.100 -0.093 0.000 0.943 65 R CB -0.066 30.192 30.300 -0.071 0.000 0.846 65 R HN 0.314 nan 8.270 nan 0.000 0.431 66 K N -0.461 119.850 120.400 -0.149 0.000 2.057 66 K HA -0.113 4.154 4.320 -0.088 0.000 0.207 66 K C 2.019 178.513 176.600 -0.177 0.000 1.049 66 K CA 1.392 57.599 56.287 -0.134 0.000 0.931 66 K CB -0.254 32.148 32.500 -0.163 0.000 0.714 66 K HN 0.085 nan 8.250 nan 0.000 0.440 67 V N 1.884 121.614 119.914 -0.307 0.000 2.515 67 V HA -0.231 3.836 4.120 -0.088 0.000 0.250 67 V C 1.824 177.634 176.094 -0.473 0.000 1.058 67 V CA 1.698 63.764 62.300 -0.389 0.000 1.064 67 V CB -0.193 31.427 31.823 -0.338 0.000 0.675 67 V HN 0.267 nan 8.190 nan 0.000 0.461 68 K N 0.023 120.141 120.400 -0.471 0.000 2.057 68 K HA -0.102 4.165 4.320 -0.088 0.000 0.207 68 K C 2.244 178.647 176.600 -0.329 0.000 1.049 68 K CA 1.415 57.445 56.287 -0.428 0.000 0.931 68 K CB -0.411 31.936 32.500 -0.254 0.000 0.714 68 K HN 0.532 nan 8.250 nan 0.000 0.440 69 A N 1.101 123.791 122.820 -0.216 0.000 1.933 69 A HA -0.202 4.065 4.320 -0.088 0.000 0.218 69 A C 1.700 179.162 177.584 -0.203 0.000 1.175 69 A CA 1.590 53.526 52.037 -0.168 0.000 0.628 69 A CB -0.703 18.230 19.000 -0.111 0.000 0.814 69 A HN 0.269 nan 8.150 nan 0.000 0.444 70 H N 0.427 119.254 119.070 -0.405 0.000 2.353 70 H HA -0.111 4.394 4.556 -0.085 0.000 0.300 70 H C 2.757 177.647 175.328 -0.729 0.000 1.090 70 H CA 1.987 57.735 56.048 -0.500 0.000 1.327 70 H CB -0.304 29.150 29.762 -0.514 0.000 1.383 70 H HN 0.661 nan 8.280 nan 0.000 0.508 71 S N 0.181 115.296 115.700 -0.976 0.000 2.368 71 S HA -0.207 4.210 4.470 -0.088 0.000 0.225 71 S C 1.965 176.280 174.600 -0.476 0.000 1.030 71 S CA 1.100 58.539 58.200 -1.268 0.000 0.999 71 S CB -0.074 62.217 63.200 -1.515 0.000 0.844 71 S HN 0.327 nan 8.310 nan 0.000 0.459 72 Q N 1.013 120.618 119.800 -0.325 0.000 2.119 72 Q HA -0.034 4.253 4.340 -0.088 0.000 0.201 72 Q C 2.460 178.405 176.000 -0.091 0.000 0.972 72 Q CA 1.891 57.598 55.803 -0.161 0.000 0.847 72 Q CB -1.468 27.190 28.738 -0.134 0.000 0.903 72 Q HN 0.677 nan 8.270 nan 0.000 0.433 73 T N 0.467 114.961 114.554 -0.099 0.000 2.684 73 T HA -0.155 4.142 4.350 -0.088 0.000 0.267 73 T C 1.650 176.431 174.700 0.136 0.000 1.036 73 T CA 1.323 63.420 62.100 -0.005 0.000 1.148 73 T CB -0.331 68.517 68.868 -0.034 0.000 0.863 73 T HN 0.477 nan 8.240 nan 0.000 0.436 74 H N 0.220 119.277 119.070 -0.021 0.000 2.387 74 H HA -0.009 4.494 4.556 -0.089 0.000 0.299 74 H C 2.766 178.124 175.328 0.050 0.000 1.090 74 H CA 1.060 57.153 56.048 0.075 0.000 1.332 74 H CB 0.092 29.933 29.762 0.132 0.000 1.386 74 H HN 0.182 nan 8.280 nan 0.000 0.516 75 R N 1.054 121.628 120.500 0.123 0.000 2.073 75 R HA -0.119 4.168 4.340 -0.088 0.000 0.234 75 R C 2.215 178.533 176.300 0.030 0.000 1.134 75 R CA 1.462 57.602 56.100 0.067 0.000 0.952 75 R CB -0.307 30.005 30.300 0.019 0.000 0.850 75 R HN 0.072 nan 8.270 nan 0.000 0.433 76 V N 1.971 121.890 119.914 0.008 0.000 2.287 76 V HA -0.254 3.813 4.120 -0.088 0.000 0.248 76 V C 1.822 177.881 176.094 -0.058 0.000 1.053 76 V CA 2.182 64.465 62.300 -0.028 0.000 1.027 76 V CB -0.601 31.203 31.823 -0.032 0.000 0.646 76 V HN 0.385 nan 8.190 nan 0.000 0.447 77 D N 0.146 120.530 120.400 -0.026 0.000 2.116 77 D HA -0.184 4.403 4.640 -0.088 0.000 0.193 77 D C 2.104 178.323 176.300 -0.136 0.000 0.998 77 D CA 1.359 55.311 54.000 -0.080 0.000 0.836 77 D CB -0.385 40.439 40.800 0.040 0.000 0.951 77 D HN 0.345 nan 8.370 nan 0.000 0.449 78 L N 0.369 121.570 121.223 -0.036 0.000 2.079 78 L HA -0.101 4.186 4.340 -0.088 0.000 0.210 78 L C 2.537 179.364 176.870 -0.073 0.000 1.081 78 L CA 1.476 56.312 54.840 -0.007 0.000 0.752 78 L CB -0.555 41.562 42.059 0.097 0.000 0.896 78 L HN 0.104 nan 8.230 nan 0.000 0.433 79 G N -1.295 107.457 108.800 -0.079 0.000 2.402 79 G HA2 -0.208 3.699 3.960 -0.088 0.000 0.216 79 G HA3 -0.208 3.699 3.960 -0.088 0.000 0.216 79 G C 1.572 176.350 174.900 -0.203 0.000 1.162 79 G CA 1.142 46.181 45.100 -0.103 0.000 0.777 79 G HN 0.278 nan 8.290 nan 0.000 0.539 80 T N 1.477 115.854 114.554 -0.295 0.000 2.708 80 T HA -0.041 4.256 4.350 -0.088 0.000 0.266 80 T C 2.436 176.691 174.700 -0.741 0.000 1.037 80 T CA 0.943 62.727 62.100 -0.526 0.000 1.146 80 T CB -0.216 68.308 68.868 -0.573 0.000 0.865 80 T HN 0.138 nan 8.240 nan 0.000 0.435 81 L N 0.397 121.252 121.223 -0.612 0.000 2.093 81 L HA -0.019 4.268 4.340 -0.088 0.000 0.208 81 L C 2.844 179.566 176.870 -0.246 0.000 1.085 81 L CA 1.137 55.636 54.840 -0.568 0.000 0.755 81 L CB -0.465 40.993 42.059 -1.003 0.000 0.904 81 L HN 0.132 nan 8.230 nan 0.000 0.435 82 R N 0.222 120.599 120.500 -0.205 0.000 2.091 82 R HA -0.158 4.129 4.340 -0.088 0.000 0.238 82 R C 2.246 178.526 176.300 -0.032 0.000 1.136 82 R CA 1.550 57.602 56.100 -0.079 0.000 0.959 82 R CB -0.460 29.794 30.300 -0.077 0.000 0.856 82 R HN 0.419 nan 8.270 nan 0.000 0.437 83 G N -0.394 108.341 108.800 -0.108 0.000 2.404 83 G HA2 -0.255 3.652 3.960 -0.088 0.000 0.215 83 G HA3 -0.255 3.652 3.960 -0.088 0.000 0.215 83 G C 0.985 175.898 174.900 0.022 0.000 1.174 83 G CA 0.480 45.542 45.100 -0.063 0.000 0.780 83 G HN 0.278 nan 8.290 nan 0.000 0.537 84 Y N -0.099 120.106 120.300 -0.158 0.000 2.207 84 Y HA -0.058 4.439 4.550 -0.088 0.000 0.287 84 Y C 2.089 177.792 175.900 -0.328 0.000 1.156 84 Y CA 0.219 58.144 58.100 -0.292 0.000 1.182 84 Y CB -0.705 37.473 38.460 -0.471 0.000 0.979 84 Y HN 0.315 nan 8.280 nan 0.000 0.521 85 Y N -0.140 120.240 120.300 0.133 0.000 2.468 85 Y HA 0.147 4.644 4.550 -0.088 0.000 0.268 85 Y C 0.424 176.369 175.900 0.074 0.000 1.177 85 Y CA -0.551 57.616 58.100 0.111 0.000 1.265 85 Y CB -0.425 38.128 38.460 0.155 0.000 1.103 85 Y HN 0.056 nan 8.280 nan 0.000 0.522 86 N N 1.320 120.109 118.700 0.149 0.000 2.727 86 N HA -0.230 4.457 4.740 -0.088 0.000 0.249 86 N C -0.645 174.928 175.510 0.105 0.000 1.048 86 N CA 0.774 53.884 53.050 0.100 0.000 0.714 86 N CB -1.321 37.216 38.487 0.083 0.000 0.959 86 N HN 0.534 nan 8.380 nan 0.000 0.544 87 Q N -0.199 119.663 119.800 0.104 0.000 2.205 87 Q HA 0.511 4.798 4.340 -0.088 0.000 0.249 87 Q C 0.676 176.724 176.000 0.081 0.000 0.948 87 Q CA -0.628 55.233 55.803 0.097 0.000 0.895 87 Q CB 1.115 29.891 28.738 0.063 0.000 1.249 87 Q HN 0.407 nan 8.270 nan 0.000 0.458 88 S N 0.159 115.920 115.700 0.102 0.000 2.634 88 S HA 0.098 4.515 4.470 -0.088 0.000 0.261 88 S C 0.442 175.105 174.600 0.105 0.000 1.271 88 S CA -0.546 57.706 58.200 0.087 0.000 0.985 88 S CB 0.651 63.898 63.200 0.078 0.000 0.968 88 S HN 0.653 nan 8.310 nan 0.000 0.568 89 E N 0.069 120.316 120.200 0.080 0.000 2.489 89 E HA 0.102 4.399 4.350 -0.088 0.000 0.193 89 E C 1.830 178.481 176.600 0.084 0.000 1.057 89 E CA 0.417 56.865 56.400 0.082 0.000 0.866 89 E CB -0.173 29.559 29.700 0.053 0.000 0.916 89 E HN 0.733 nan 8.360 nan 0.000 0.500 90 A N 1.630 124.498 122.820 0.080 0.000 1.897 90 A HA 0.067 4.334 4.320 -0.088 0.000 0.215 90 A C 1.519 179.128 177.584 0.041 0.000 1.181 90 A CA 1.071 53.141 52.037 0.054 0.000 0.620 90 A CB -0.327 18.698 19.000 0.042 0.000 0.821 90 A HN 0.228 nan 8.150 nan 0.000 0.443 91 G N -0.801 108.032 108.800 0.056 0.000 2.451 91 G HA2 0.432 4.339 3.960 -0.088 0.000 0.303 91 G HA3 0.432 4.339 3.960 -0.088 0.000 0.303 91 G C -0.136 174.693 174.900 -0.118 0.000 1.166 91 G CA 0.349 45.411 45.100 -0.064 0.000 0.884 91 G HN 0.284 nan 8.290 nan 0.000 0.514 92 S N -0.050 115.520 115.700 -0.217 0.000 2.562 92 S HA 0.474 4.891 4.470 -0.088 0.000 0.275 92 S C -0.327 174.008 174.600 -0.441 0.000 1.281 92 S CA -0.657 57.441 58.200 -0.170 0.000 1.045 92 S CB 0.211 63.352 63.200 -0.099 0.000 0.962 92 S HN 0.573 nan 8.310 nan 0.000 0.503 93 H N 1.419 120.493 119.070 0.006 0.000 2.894 93 H HA 0.470 4.973 4.556 -0.089 0.000 0.368 93 H C -0.729 174.591 175.328 -0.014 0.000 1.181 93 H CA -0.656 55.363 56.048 -0.048 0.000 1.146 93 H CB 1.893 31.662 29.762 0.012 0.000 1.839 93 H HN 0.529 nan 8.280 nan 0.000 0.557 94 T N 1.923 116.497 114.554 0.035 0.000 2.861 94 T HA 0.394 4.691 4.350 -0.088 0.000 0.287 94 T C -0.054 174.689 174.700 0.072 0.000 1.003 94 T CA -0.807 61.316 62.100 0.038 0.000 0.977 94 T CB 1.521 70.374 68.868 -0.024 0.000 0.996 94 T HN 0.451 nan 8.240 nan 0.000 0.448 95 V N 1.422 121.373 119.914 0.061 0.000 2.628 95 V HA 0.775 4.842 4.120 -0.088 0.000 0.306 95 V C -0.910 175.087 176.094 -0.162 0.000 1.045 95 V CA -0.916 61.319 62.300 -0.109 0.000 0.905 95 V CB 1.702 33.366 31.823 -0.266 0.000 0.997 95 V HN 0.871 nan 8.190 nan 0.000 0.436 96 Q N 2.560 122.197 119.800 -0.272 0.000 2.347 96 Q HA 0.645 4.932 4.340 -0.088 0.000 0.271 96 Q C -1.021 174.889 176.000 -0.149 0.000 1.064 96 Q CA -0.651 55.107 55.803 -0.074 0.000 0.800 96 Q CB 3.309 32.059 28.738 0.020 0.000 1.304 96 Q HN 0.853 nan 8.270 nan 0.000 0.438 97 R N 2.577 123.166 120.500 0.147 0.000 2.628 97 R HA 0.623 4.910 4.340 -0.088 0.000 0.288 97 R C -1.637 174.843 176.300 0.300 0.000 0.980 97 R CA -0.593 55.649 56.100 0.236 0.000 0.891 97 R CB 1.642 32.208 30.300 0.445 0.000 1.188 97 R HN 0.589 nan 8.270 nan 0.000 0.450 98 M N 5.210 124.898 119.600 0.147 0.000 2.326 98 M HA 0.343 4.770 4.480 -0.088 0.000 0.292 98 M C -2.069 174.267 176.300 0.060 0.000 1.081 98 M CA -0.656 54.606 55.300 -0.064 0.000 0.919 98 M CB 1.813 34.278 32.600 -0.225 0.000 1.634 98 M HN 0.727 nan 8.290 nan 0.000 0.451 99 Y N 1.704 122.065 120.300 0.102 0.000 2.615 99 Y HA 0.959 5.461 4.550 -0.079 0.000 0.341 99 Y C -0.425 175.662 175.900 0.311 0.000 1.089 99 Y CA -0.468 57.788 58.100 0.259 0.000 1.049 99 Y CB 1.212 39.908 38.460 0.392 0.000 1.296 99 Y HN 0.944 nan 8.280 nan 0.000 0.470 100 G N -0.687 108.531 108.800 0.697 0.000 2.333 100 G HA2 0.454 4.361 3.960 -0.088 0.000 0.288 100 G HA3 0.454 4.361 3.960 -0.088 0.000 0.288 100 G C -1.711 173.507 174.900 0.531 0.000 1.286 100 G CA -0.448 45.002 45.100 0.584 0.000 0.865 100 G HN 1.640 nan 8.290 nan 0.000 0.506 101 c N -0.814 118.023 118.600 0.395 0.000 2.797 101 c HA 0.876 5.393 4.570 -0.088 0.000 0.306 101 c C -1.308 172.906 174.090 0.208 0.000 1.207 101 c CA -1.237 55.278 56.329 0.309 0.000 1.507 101 c CB 1.618 44.299 42.510 0.285 0.000 2.028 101 c HN 0.707 nan 8.230 nan 0.000 0.475 102 D N 1.347 121.803 120.400 0.094 0.000 2.185 102 D HA 0.660 5.247 4.640 -0.088 0.000 0.247 102 D C -0.072 176.184 176.300 -0.074 0.000 1.027 102 D CA -0.055 53.963 54.000 0.030 0.000 0.861 102 D CB 2.114 42.936 40.800 0.036 0.000 1.202 102 D HN 0.931 nan 8.370 nan 0.000 0.453 103 V N -1.247 118.667 119.914 -0.001 0.000 2.914 103 V HA 0.965 5.032 4.120 -0.088 0.000 0.314 103 V C 0.520 176.649 176.094 0.059 0.000 1.084 103 V CA -0.774 61.544 62.300 0.029 0.000 0.963 103 V CB 1.585 33.465 31.823 0.095 0.000 1.025 103 V HN 0.489 nan 8.190 nan 0.000 0.432 104 G N 1.070 109.921 108.800 0.084 0.000 2.525 104 G HA2 0.402 4.309 3.960 -0.088 0.000 0.287 104 G HA3 0.402 4.309 3.960 -0.088 0.000 0.287 104 G C 0.796 175.821 174.900 0.209 0.000 1.350 104 G CA 0.123 45.277 45.100 0.090 0.000 1.039 104 G HN 0.993 nan 8.290 nan 0.000 0.513 105 S N 0.323 116.115 115.700 0.154 0.000 2.419 105 S HA -0.147 4.270 4.470 -0.088 0.000 0.235 105 S C 1.769 176.497 174.600 0.214 0.000 1.019 105 S CA 1.754 60.075 58.200 0.202 0.000 0.982 105 S CB -0.222 63.028 63.200 0.084 0.000 0.789 105 S HN 0.771 nan 8.310 nan 0.000 0.490 106 D N -1.255 119.237 120.400 0.153 0.000 2.340 106 D HA -0.071 4.516 4.640 -0.088 0.000 0.220 106 D C -0.126 176.289 176.300 0.191 0.000 1.039 106 D CA -0.118 53.920 54.000 0.064 0.000 0.866 106 D CB -0.523 40.299 40.800 0.036 0.000 0.913 106 D HN 0.380 nan 8.370 nan 0.000 0.523 107 W N 0.539 121.874 121.300 0.059 0.000 3.520 107 W HA -0.250 4.361 4.660 -0.082 0.000 0.305 107 W C -0.153 176.398 176.519 0.055 0.000 1.150 107 W CA -0.524 56.856 57.345 0.059 0.000 0.656 107 W CB -2.633 26.839 29.460 0.019 0.000 2.198 107 W HN 0.102 nan 8.180 nan 0.000 1.417 108 R N 0.137 120.788 120.500 0.251 0.000 2.459 108 R HA 0.409 4.696 4.340 -0.088 0.000 0.281 108 R C 0.409 176.821 176.300 0.188 0.000 1.050 108 R CA -1.085 55.131 56.100 0.194 0.000 1.055 108 R CB 0.365 30.751 30.300 0.143 0.000 1.045 108 R HN -0.143 nan 8.270 nan 0.000 0.495 109 F N 2.641 122.629 119.950 0.062 0.000 2.612 109 F HA -0.121 4.353 4.527 -0.089 0.000 0.389 109 F C 0.395 176.217 175.800 0.037 0.000 1.055 109 F CA 0.709 58.735 58.000 0.043 0.000 1.232 109 F CB 0.375 39.388 39.000 0.022 0.000 1.044 109 F HN 0.432 nan 8.300 nan 0.000 0.560 110 L N 4.714 125.519 121.223 -0.696 0.000 2.435 110 L HA 0.329 4.616 4.340 -0.088 0.000 0.195 110 L C 0.655 176.966 176.870 -0.931 0.000 1.072 110 L CA 0.021 54.519 54.840 -0.571 0.000 0.833 110 L CB 0.141 42.034 42.059 -0.276 0.000 1.081 110 L HN 0.482 nan 8.230 nan 0.000 0.485 111 R N -1.159 118.655 120.500 -1.142 0.000 2.680 111 R HA 0.537 4.824 4.340 -0.088 0.000 0.269 111 R C -1.121 174.837 176.300 -0.570 0.000 1.026 111 R CA -0.446 55.198 56.100 -0.761 0.000 0.889 111 R CB 2.205 32.231 30.300 -0.456 0.000 1.241 111 R HN 0.103 nan 8.270 nan 0.000 0.463 112 G N 0.966 109.608 108.800 -0.263 0.000 2.574 112 G HA2 0.718 4.625 3.960 -0.088 0.000 0.299 112 G HA3 0.718 4.625 3.960 -0.088 0.000 0.299 112 G C -1.815 172.925 174.900 -0.267 0.000 1.298 112 G CA -0.298 44.814 45.100 0.020 0.000 0.952 112 G HN 0.363 nan 8.290 nan 0.000 0.477 113 Y N -0.422 120.033 120.300 0.258 0.000 2.544 113 Y HA 0.597 5.096 4.550 -0.084 0.000 0.342 113 Y C -0.495 175.641 175.900 0.393 0.000 1.062 113 Y CA -0.990 57.265 58.100 0.258 0.000 1.023 113 Y CB 2.817 41.398 38.460 0.202 0.000 1.308 113 Y HN 0.665 nan 8.280 nan 0.000 0.457 114 H N 3.109 122.451 119.070 0.454 0.000 3.287 114 H HA 0.280 4.784 4.556 -0.086 0.000 0.330 114 H C -1.873 173.760 175.328 0.509 0.000 1.064 114 H CA -0.545 55.798 56.048 0.493 0.000 1.544 114 H CB 1.341 31.349 29.762 0.411 0.000 1.918 114 H HN 0.931 nan 8.280 nan 0.000 0.477 115 Q N 4.165 124.170 119.800 0.342 0.000 2.451 115 Q HA 0.418 4.705 4.340 -0.088 0.000 0.281 115 Q C -1.637 174.610 176.000 0.411 0.000 1.099 115 Q CA -1.263 54.800 55.803 0.434 0.000 0.806 115 Q CB 3.293 32.238 28.738 0.346 0.000 1.419 115 Q HN 0.496 nan 8.270 nan 0.000 0.427 116 Y N -0.185 120.323 120.300 0.345 0.000 2.470 116 Y HA 0.689 5.188 4.550 -0.085 0.000 0.341 116 Y C -1.731 174.362 175.900 0.321 0.000 1.021 116 Y CA -0.569 57.728 58.100 0.328 0.000 1.025 116 Y CB 2.380 41.098 38.460 0.430 0.000 1.266 116 Y HN 0.961 nan 8.280 nan 0.000 0.448 117 A N 4.105 127.022 122.820 0.161 0.000 2.435 117 A HA 0.660 4.927 4.320 -0.088 0.000 0.304 117 A C -2.618 175.064 177.584 0.164 0.000 1.064 117 A CA -0.579 51.602 52.037 0.241 0.000 0.727 117 A CB 1.254 20.338 19.000 0.140 0.000 1.284 117 A HN 0.670 nan 8.150 nan 0.000 0.415 118 Y N 1.227 121.590 120.300 0.105 0.000 2.350 118 Y HA 0.437 4.933 4.550 -0.089 0.000 0.338 118 Y C -0.177 175.723 175.900 0.001 0.000 0.961 118 Y CA -1.010 57.098 58.100 0.013 0.000 1.100 118 Y CB 1.150 39.609 38.460 -0.003 0.000 1.179 118 Y HN 0.886 nan 8.280 nan 0.000 0.454 119 D N 4.470 124.618 120.400 -0.419 0.000 2.751 119 D HA -0.196 4.391 4.640 -0.088 0.000 0.233 119 D C 1.188 177.397 176.300 -0.152 0.000 1.149 119 D CA 1.960 55.745 54.000 -0.357 0.000 0.682 119 D CB -1.150 39.331 40.800 -0.531 0.000 1.068 119 D HN 1.272 nan 8.370 nan 0.000 0.429 120 G N -0.784 107.978 108.800 -0.064 0.000 2.159 120 G HA2 -0.362 3.545 3.960 -0.088 0.000 0.256 120 G HA3 -0.362 3.545 3.960 -0.088 0.000 0.256 120 G C 0.225 175.142 174.900 0.028 0.000 0.977 120 G CA 0.761 45.854 45.100 -0.011 0.000 0.652 120 G HN 0.496 nan 8.290 nan 0.000 0.531 121 K N 0.845 121.278 120.400 0.054 0.000 2.164 121 K HA 0.453 4.720 4.320 -0.088 0.000 0.258 121 K C -0.645 176.069 176.600 0.190 0.000 0.951 121 K CA -1.097 55.252 56.287 0.102 0.000 0.844 121 K CB 1.211 33.765 32.500 0.088 0.000 1.099 121 K HN 0.043 nan 8.250 nan 0.000 0.435 122 D N 1.429 121.940 120.400 0.184 0.000 2.571 122 D HA -0.116 4.471 4.640 -0.088 0.000 0.231 122 D C -0.012 176.482 176.300 0.323 0.000 1.133 122 D CA 0.730 54.873 54.000 0.237 0.000 0.862 122 D CB 0.345 41.251 40.800 0.177 0.000 1.179 122 D HN 0.497 nan 8.370 nan 0.000 0.474 123 Y N 2.194 122.647 120.300 0.255 0.000 2.891 123 Y HA 0.409 4.906 4.550 -0.088 0.000 0.228 123 Y C 0.026 176.025 175.900 0.165 0.000 1.000 123 Y CA -0.045 58.206 58.100 0.251 0.000 1.491 123 Y CB 0.582 39.275 38.460 0.388 0.000 1.394 123 Y HN 0.417 nan 8.280 nan 0.000 0.477 124 I N 0.862 121.596 120.570 0.273 0.000 2.752 124 I HA 0.679 4.796 4.170 -0.088 0.000 0.295 124 I C -1.827 174.566 176.117 0.460 0.000 1.219 124 I CA -0.967 60.430 61.300 0.163 0.000 1.030 124 I CB 2.057 39.968 38.000 -0.148 0.000 1.259 124 I HN 0.234 nan 8.210 nan 0.000 0.423 125 A N 6.256 129.377 122.820 0.502 0.000 2.486 125 A HA 0.639 4.906 4.320 -0.088 0.000 0.300 125 A C -1.625 176.305 177.584 0.577 0.000 1.048 125 A CA -0.546 51.836 52.037 0.576 0.000 0.696 125 A CB 1.588 20.818 19.000 0.384 0.000 1.278 125 A HN 0.644 nan 8.150 nan 0.000 0.405 126 L N 1.744 123.239 121.223 0.454 0.000 2.453 126 L HA 0.241 4.528 4.340 -0.088 0.000 0.272 126 L C 0.589 177.446 176.870 -0.022 0.000 1.182 126 L CA 0.717 55.489 54.840 -0.113 0.000 0.858 126 L CB 0.069 41.989 42.059 -0.231 0.000 1.120 126 L HN 0.715 nan 8.230 nan 0.000 0.474 127 K N 3.651 123.975 120.400 -0.128 0.000 2.149 127 K HA 0.085 4.352 4.320 -0.088 0.000 0.245 127 K C 1.015 177.573 176.600 -0.070 0.000 1.024 127 K CA -0.385 55.870 56.287 -0.053 0.000 0.899 127 K CB 0.505 32.971 32.500 -0.057 0.000 1.038 127 K HN 0.629 nan 8.250 nan 0.000 0.496 128 E N 1.278 121.452 120.200 -0.044 0.000 2.118 128 E HA -0.228 4.069 4.350 -0.088 0.000 0.195 128 E C 1.174 177.746 176.600 -0.046 0.000 0.992 128 E CA 1.680 58.042 56.400 -0.062 0.000 0.804 128 E CB -0.025 29.648 29.700 -0.045 0.000 0.741 128 E HN 0.593 nan 8.360 nan 0.000 0.458 129 D N 0.503 120.875 120.400 -0.046 0.000 2.371 129 D HA -0.154 4.433 4.640 -0.088 0.000 0.221 129 D C 1.040 177.301 176.300 -0.064 0.000 0.986 129 D CA 0.308 54.285 54.000 -0.038 0.000 0.899 129 D CB -0.376 40.400 40.800 -0.039 0.000 0.902 129 D HN 0.223 nan 8.370 nan 0.000 0.530 130 L N -1.700 119.460 121.223 -0.106 0.000 4.232 130 L HA -0.289 3.998 4.340 -0.088 0.000 0.415 130 L C 1.132 177.878 176.870 -0.207 0.000 1.168 130 L CA 0.576 55.323 54.840 -0.155 0.000 0.966 130 L CB -1.687 40.325 42.059 -0.078 0.000 2.052 130 L HN 0.180 nan 8.230 nan 0.000 0.887 131 R N -0.899 119.474 120.500 -0.212 0.000 2.469 131 R HA 0.225 4.512 4.340 -0.088 0.000 0.250 131 R C 0.686 176.857 176.300 -0.215 0.000 0.909 131 R CA 0.804 56.803 56.100 -0.168 0.000 1.050 131 R CB 1.119 31.369 30.300 -0.083 0.000 1.256 131 R HN 0.506 nan 8.270 nan 0.000 0.550 132 S N -1.261 114.245 115.700 -0.324 0.000 2.671 132 S HA 0.559 4.976 4.470 -0.088 0.000 0.277 132 S C -1.635 172.714 174.600 -0.418 0.000 1.165 132 S CA -0.978 57.060 58.200 -0.270 0.000 0.822 132 S CB 1.360 64.520 63.200 -0.067 0.000 1.150 132 S HN 0.185 nan 8.310 nan 0.000 0.479 133 W N 0.206 121.528 121.300 0.037 0.000 2.761 133 W HA 0.600 5.206 4.660 -0.090 0.000 0.340 133 W C -0.627 175.897 176.519 0.009 0.000 1.072 133 W CA -0.560 56.815 57.345 0.049 0.000 1.215 133 W CB 2.219 31.705 29.460 0.044 0.000 1.420 133 W HN 0.592 nan 8.180 nan 0.000 0.519 134 T N 2.748 117.475 114.554 0.289 0.000 2.753 134 T HA 0.602 4.899 4.350 -0.088 0.000 0.297 134 T C -0.271 174.489 174.700 0.101 0.000 0.981 134 T CA -0.371 61.822 62.100 0.154 0.000 0.956 134 T CB 0.475 69.424 68.868 0.136 0.000 0.936 134 T HN 0.466 nan 8.240 nan 0.000 0.463 135 A N 2.289 125.101 122.820 -0.013 0.000 2.287 135 A HA 0.752 5.019 4.320 -0.088 0.000 0.317 135 A C 1.245 178.753 177.584 -0.127 0.000 1.220 135 A CA -0.691 51.248 52.037 -0.162 0.000 0.835 135 A CB 0.660 19.497 19.000 -0.271 0.000 1.180 135 A HN 0.900 nan 8.150 nan 0.000 0.500 136 A N 2.245 124.990 122.820 -0.125 0.000 2.014 136 A HA 0.293 4.560 4.320 -0.088 0.000 0.218 136 A C 0.758 178.316 177.584 -0.042 0.000 1.163 136 A CA 1.769 53.783 52.037 -0.039 0.000 0.652 136 A CB -0.280 18.737 19.000 0.029 0.000 0.808 136 A HN 0.926 nan 8.150 nan 0.000 0.449 137 D N -4.375 115.965 120.400 -0.101 0.000 2.759 137 D HA 0.315 4.902 4.640 -0.088 0.000 0.321 137 D C 0.430 176.636 176.300 -0.158 0.000 1.267 137 D CA -0.666 53.294 54.000 -0.067 0.000 0.933 137 D CB -0.167 40.661 40.800 0.048 0.000 1.431 137 D HN -0.173 nan 8.370 nan 0.000 0.504 138 M N 0.110 119.627 119.600 -0.138 0.000 2.229 138 M HA 0.112 4.540 4.480 -0.088 0.000 0.264 138 M C 1.967 178.072 176.300 -0.325 0.000 1.063 138 M CA 1.564 56.746 55.300 -0.196 0.000 1.114 138 M CB -1.607 30.907 32.600 -0.145 0.000 1.387 138 M HN 0.675 nan 8.290 nan 0.000 0.420 139 A N 0.360 122.955 122.820 -0.376 0.000 1.858 139 A HA 0.010 4.277 4.320 -0.088 0.000 0.216 139 A C 2.413 179.673 177.584 -0.541 0.000 1.190 139 A CA 2.142 53.831 52.037 -0.580 0.000 0.617 139 A CB -0.971 17.680 19.000 -0.581 0.000 0.827 139 A HN 0.459 nan 8.150 nan 0.000 0.443 140 A N -1.242 121.209 122.820 -0.616 0.000 2.015 140 A HA -0.124 4.143 4.320 -0.088 0.000 0.219 140 A C 2.081 179.269 177.584 -0.660 0.000 1.163 140 A CA 1.913 53.337 52.037 -1.022 0.000 0.646 140 A CB -0.420 17.795 19.000 -1.309 0.000 0.806 140 A HN 0.577 nan 8.150 nan 0.000 0.448 141 Q N -0.583 118.925 119.800 -0.486 0.000 2.119 141 Q HA -0.100 4.187 4.340 -0.088 0.000 0.201 141 Q C 1.992 177.717 176.000 -0.459 0.000 0.972 141 Q CA 2.239 57.773 55.803 -0.448 0.000 0.847 141 Q CB -0.585 27.968 28.738 -0.308 0.000 0.903 141 Q HN 0.537 nan 8.270 nan 0.000 0.433 142 T N -0.366 113.959 114.554 -0.382 0.000 2.746 142 T HA -0.132 4.165 4.350 -0.088 0.000 0.267 142 T C 1.629 176.127 174.700 -0.337 0.000 1.039 142 T CA 1.695 63.623 62.100 -0.286 0.000 1.142 142 T CB -0.457 68.141 68.868 -0.450 0.000 0.866 142 T HN 0.417 nan 8.240 nan 0.000 0.444 143 T N 1.622 115.887 114.554 -0.483 0.000 2.708 143 T HA -0.108 4.189 4.350 -0.088 0.000 0.266 143 T C 1.956 176.117 174.700 -0.899 0.000 1.037 143 T CA 1.416 63.094 62.100 -0.703 0.000 1.146 143 T CB -0.207 68.186 68.868 -0.790 0.000 0.865 143 T HN 0.427 nan 8.240 nan 0.000 0.435 144 K N 0.248 120.185 120.400 -0.772 0.000 2.044 144 K HA -0.223 4.044 4.320 -0.088 0.000 0.210 144 K C 2.095 178.465 176.600 -0.384 0.000 1.049 144 K CA 1.823 57.726 56.287 -0.639 0.000 0.927 144 K CB -0.251 31.955 32.500 -0.490 0.000 0.713 144 K HN 0.551 nan 8.250 nan 0.000 0.443 145 H N -0.152 118.774 119.070 -0.241 0.000 2.352 145 H HA -0.114 4.389 4.556 -0.088 0.000 0.299 145 H C 2.179 177.438 175.328 -0.115 0.000 1.097 145 H CA 1.913 57.875 56.048 -0.144 0.000 1.311 145 H CB 0.081 29.761 29.762 -0.138 0.000 1.377 145 H HN 0.212 nan 8.280 nan 0.000 0.504 146 K N 0.123 120.502 120.400 -0.035 0.000 2.026 146 K HA -0.184 4.083 4.320 -0.088 0.000 0.208 146 K C 1.518 178.195 176.600 0.129 0.000 1.048 146 K CA 1.543 57.837 56.287 0.012 0.000 0.929 146 K CB -0.051 32.429 32.500 -0.033 0.000 0.713 146 K HN 0.293 nan 8.250 nan 0.000 0.439 147 W N 1.763 122.931 121.300 -0.220 0.000 2.425 147 W HA -0.027 4.579 4.660 -0.089 0.000 0.277 147 W C 1.808 178.262 176.519 -0.108 0.000 1.231 147 W CA 0.530 57.728 57.345 -0.245 0.000 1.248 147 W CB -0.562 28.551 29.460 -0.578 0.000 1.117 147 W HN 0.283 nan 8.180 nan 0.000 0.568 148 E N 0.027 120.300 120.200 0.122 0.000 2.047 148 E HA -0.135 4.162 4.350 -0.088 0.000 0.191 148 E C 2.359 178.865 176.600 -0.157 0.000 0.987 148 E CA 1.455 57.887 56.400 0.053 0.000 0.799 148 E CB -0.461 29.284 29.700 0.075 0.000 0.752 148 E HN 0.099 nan 8.360 nan 0.000 0.449 149 A N 1.192 123.963 122.820 -0.081 0.000 1.978 149 A HA -0.096 4.171 4.320 -0.088 0.000 0.220 149 A C 2.194 179.698 177.584 -0.133 0.000 1.170 149 A CA 1.702 53.672 52.037 -0.112 0.000 0.636 149 A CB -0.339 18.649 19.000 -0.021 0.000 0.810 149 A HN 0.269 nan 8.150 nan 0.000 0.448 150 A N -2.330 120.456 122.820 -0.056 0.000 2.308 150 A HA 0.299 4.566 4.320 -0.088 0.000 0.217 150 A C 0.544 178.181 177.584 0.088 0.000 1.216 150 A CA 0.278 52.334 52.037 0.031 0.000 0.864 150 A CB -0.474 18.546 19.000 0.033 0.000 0.902 150 A HN 0.588 nan 8.150 nan 0.000 0.499 151 H N -1.394 117.719 119.070 0.071 0.000 2.713 151 H HA -0.143 4.360 4.556 -0.089 0.000 0.311 151 H C 1.188 176.542 175.328 0.045 0.000 1.175 151 H CA 0.602 56.691 56.048 0.068 0.000 1.143 151 H CB -1.980 27.801 29.762 0.031 0.000 1.434 151 H HN 0.302 nan 8.280 nan 0.000 0.418 152 V N 0.004 119.984 119.914 0.110 0.000 2.358 152 V HA -0.261 3.806 4.120 -0.088 0.000 0.246 152 V C 2.661 178.816 176.094 0.102 0.000 1.047 152 V CA 2.082 64.378 62.300 -0.007 0.000 1.035 152 V CB -0.608 31.039 31.823 -0.294 0.000 0.658 152 V HN 0.706 nan 8.190 nan 0.000 0.452 153 A N -0.111 122.877 122.820 0.279 0.000 1.940 153 A HA -0.267 4.000 4.320 -0.088 0.000 0.219 153 A C 2.107 179.681 177.584 -0.018 0.000 1.176 153 A CA 2.107 54.168 52.037 0.041 0.000 0.631 153 A CB -0.472 18.449 19.000 -0.132 0.000 0.814 153 A HN 0.573 nan 8.150 nan 0.000 0.446 154 E N -0.089 120.138 120.200 0.045 0.000 2.051 154 E HA -0.192 4.105 4.350 -0.088 0.000 0.192 154 E C 2.263 178.859 176.600 -0.007 0.000 0.991 154 E CA 1.646 58.058 56.400 0.020 0.000 0.799 154 E CB -0.279 29.456 29.700 0.059 0.000 0.748 154 E HN 0.773 nan 8.360 nan 0.000 0.449 155 Q N 0.050 119.844 119.800 -0.010 0.000 2.050 155 Q HA -0.128 4.159 4.340 -0.088 0.000 0.202 155 Q C 2.303 178.284 176.000 -0.032 0.000 0.980 155 Q CA 1.132 56.914 55.803 -0.035 0.000 0.840 155 Q CB -0.196 28.498 28.738 -0.074 0.000 0.898 155 Q HN 0.273 nan 8.270 nan 0.000 0.424 156 L N 0.266 121.453 121.223 -0.061 0.000 2.046 156 L HA -0.212 4.075 4.340 -0.088 0.000 0.208 156 L C 2.717 179.613 176.870 0.043 0.000 1.077 156 L CA 1.278 56.096 54.840 -0.035 0.000 0.747 156 L CB -0.369 41.625 42.059 -0.109 0.000 0.896 156 L HN 0.214 nan 8.230 nan 0.000 0.432 157 R N 0.193 120.680 120.500 -0.021 0.000 2.091 157 R HA -0.207 4.080 4.340 -0.088 0.000 0.238 157 R C 2.285 178.552 176.300 -0.055 0.000 1.136 157 R CA 1.540 57.611 56.100 -0.049 0.000 0.959 157 R CB -0.254 29.996 30.300 -0.082 0.000 0.856 157 R HN 0.352 nan 8.270 nan 0.000 0.437 158 A N 0.092 122.898 122.820 -0.022 0.000 1.902 158 A HA -0.229 4.038 4.320 -0.088 0.000 0.217 158 A C 2.026 179.625 177.584 0.025 0.000 1.181 158 A CA 1.443 53.470 52.037 -0.017 0.000 0.623 158 A CB -0.894 18.106 19.000 0.001 0.000 0.818 158 A HN 0.657 nan 8.150 nan 0.000 0.443 159 Y N 0.506 120.784 120.300 -0.037 0.000 2.133 159 Y HA -0.128 4.367 4.550 -0.091 0.000 0.287 159 Y C 1.910 177.841 175.900 0.053 0.000 1.134 159 Y CA 1.918 60.021 58.100 0.004 0.000 1.133 159 Y CB -0.365 38.079 38.460 -0.026 0.000 0.987 159 Y HN 0.190 nan 8.280 nan 0.000 0.502 160 L N 0.105 121.322 121.223 -0.010 0.000 2.093 160 L HA -0.168 4.119 4.340 -0.088 0.000 0.208 160 L C 2.115 178.954 176.870 -0.053 0.000 1.085 160 L CA 1.718 56.554 54.840 -0.007 0.000 0.755 160 L CB -0.446 41.741 42.059 0.214 0.000 0.904 160 L HN 0.288 nan 8.230 nan 0.000 0.435 161 E N -0.659 119.385 120.200 -0.258 0.000 2.442 161 E HA 0.020 4.317 4.350 -0.088 0.000 0.195 161 E C 1.618 178.084 176.600 -0.222 0.000 1.030 161 E CA 0.457 56.546 56.400 -0.518 0.000 0.869 161 E CB 0.325 29.613 29.700 -0.687 0.000 0.857 161 E HN 0.527 nan 8.360 nan 0.000 0.505 162 G N 0.390 109.107 108.800 -0.138 0.000 2.508 162 G HA2 -0.072 3.835 3.960 -0.088 0.000 0.217 162 G HA3 -0.072 3.835 3.960 -0.088 0.000 0.217 162 G C 1.328 176.216 174.900 -0.019 0.000 2.004 162 G CA 0.270 45.335 45.100 -0.058 0.000 0.750 162 G HN 0.006 nan 8.290 nan 0.000 0.730 163 T N 0.541 115.091 114.554 -0.007 0.000 2.665 163 T HA -0.254 4.043 4.350 -0.088 0.000 0.268 163 T C 2.293 177.016 174.700 0.039 0.000 1.035 163 T CA 1.702 63.865 62.100 0.105 0.000 1.151 163 T CB -0.643 68.311 68.868 0.143 0.000 0.862 163 T HN 0.370 nan 8.240 nan 0.000 0.438 164 c N 1.774 120.171 118.600 -0.337 0.000 2.413 164 c HA -0.074 4.443 4.570 -0.088 0.000 0.276 164 c C 2.909 177.025 174.090 0.043 0.000 1.236 164 c CA 1.228 57.425 56.329 -0.220 0.000 1.735 164 c CB -1.289 40.995 42.510 -0.377 0.000 2.031 164 c HN 0.550 nan 8.230 nan 0.000 0.474 165 V N -0.811 119.132 119.914 0.048 0.000 2.591 165 V HA -0.066 4.001 4.120 -0.088 0.000 0.249 165 V C 2.164 178.281 176.094 0.039 0.000 1.053 165 V CA 2.188 64.539 62.300 0.085 0.000 1.068 165 V CB -1.141 30.777 31.823 0.158 0.000 0.689 165 V HN 0.579 nan 8.190 nan 0.000 0.462 166 E N -0.056 120.172 120.200 0.047 0.000 2.051 166 E HA -0.184 4.114 4.350 -0.088 0.000 0.192 166 E C 1.848 178.355 176.600 -0.156 0.000 0.991 166 E CA 2.089 58.476 56.400 -0.023 0.000 0.799 166 E CB -0.288 29.425 29.700 0.021 0.000 0.748 166 E HN 0.772 nan 8.360 nan 0.000 0.449 167 W N 0.469 121.655 121.300 -0.190 0.000 2.436 167 W HA -0.028 4.577 4.660 -0.092 0.000 0.284 167 W C 2.045 178.190 176.519 -0.624 0.000 1.225 167 W CA 0.092 57.185 57.345 -0.421 0.000 1.271 167 W CB -0.485 28.793 29.460 -0.304 0.000 1.114 167 W HN 0.118 nan 8.180 nan 0.000 0.559 168 L N 1.353 122.511 121.223 -0.109 0.000 2.012 168 L HA -0.206 4.081 4.340 -0.088 0.000 0.210 168 L C 2.300 178.962 176.870 -0.347 0.000 1.073 168 L CA 1.965 56.721 54.840 -0.142 0.000 0.748 168 L CB -0.969 41.057 42.059 -0.056 0.000 0.891 168 L HN -0.048 nan 8.230 nan 0.000 0.431 169 R N -0.834 119.476 120.500 -0.316 0.000 2.096 169 R HA -0.211 4.076 4.340 -0.088 0.000 0.240 169 R C 2.466 178.580 176.300 -0.309 0.000 1.139 169 R CA 1.823 57.727 56.100 -0.327 0.000 0.952 169 R CB -0.598 29.683 30.300 -0.032 0.000 0.854 169 R HN 0.410 nan 8.270 nan 0.000 0.436 170 R N 0.202 120.481 120.500 -0.368 0.000 2.083 170 R HA -0.205 4.082 4.340 -0.088 0.000 0.237 170 R C 1.914 178.049 176.300 -0.274 0.000 1.137 170 R CA 1.797 57.664 56.100 -0.390 0.000 0.951 170 R CB -0.265 29.631 30.300 -0.674 0.000 0.851 170 R HN 0.228 nan 8.270 nan 0.000 0.434 171 Y N 0.844 120.981 120.300 -0.272 0.000 2.200 171 Y HA -0.135 4.370 4.550 -0.074 0.000 0.290 171 Y C 2.247 177.755 175.900 -0.654 0.000 1.137 171 Y CA 0.796 58.647 58.100 -0.415 0.000 1.163 171 Y CB -0.676 37.508 38.460 -0.459 0.000 0.988 171 Y HN 0.053 nan 8.280 nan 0.000 0.518 172 L N -0.244 120.691 121.223 -0.480 0.000 2.046 172 L HA -0.231 4.056 4.340 -0.088 0.000 0.208 172 L C 2.218 178.893 176.870 -0.325 0.000 1.077 172 L CA 1.583 56.063 54.840 -0.600 0.000 0.747 172 L CB -0.458 40.951 42.059 -1.083 0.000 0.896 172 L HN 0.255 nan 8.230 nan 0.000 0.432 173 E N -0.209 119.888 120.200 -0.172 0.000 2.028 173 E HA -0.170 4.127 4.350 -0.088 0.000 0.191 173 E C 1.939 178.497 176.600 -0.070 0.000 0.988 173 E CA 1.098 57.490 56.400 -0.013 0.000 0.799 173 E CB -0.074 29.649 29.700 0.038 0.000 0.755 173 E HN 0.419 nan 8.360 nan 0.000 0.447 174 N N 0.224 118.868 118.700 -0.093 0.000 2.223 174 N HA -0.083 4.604 4.740 -0.088 0.000 0.185 174 N C 1.473 176.954 175.510 -0.048 0.000 1.016 174 N CA 1.305 54.343 53.050 -0.020 0.000 0.863 174 N CB -0.239 38.298 38.487 0.084 0.000 0.983 174 N HN 0.183 nan 8.380 nan 0.000 0.429 175 G N 0.810 109.416 108.800 -0.323 0.000 3.523 175 G HA2 -0.002 3.905 3.960 -0.088 0.000 0.270 175 G HA3 -0.002 3.905 3.960 -0.088 0.000 0.270 175 G C 1.223 175.918 174.900 -0.342 0.000 1.134 175 G CA -0.197 44.576 45.100 -0.543 0.000 0.825 175 G HN 0.381 nan 8.290 nan 0.000 0.534 176 K N 0.446 120.743 120.400 -0.173 0.000 2.113 176 K HA -0.139 4.128 4.320 -0.088 0.000 0.208 176 K C 1.550 178.126 176.600 -0.039 0.000 1.047 176 K CA 1.351 57.588 56.287 -0.084 0.000 0.928 176 K CB -0.047 32.447 32.500 -0.010 0.000 0.716 176 K HN 0.078 nan 8.250 nan 0.000 0.446 177 E N 0.711 120.901 120.200 -0.018 0.000 2.160 177 E HA -0.141 4.156 4.350 -0.088 0.000 0.195 177 E C 2.104 178.707 176.600 0.006 0.000 0.991 177 E CA 2.045 58.452 56.400 0.011 0.000 0.810 177 E CB -0.172 29.547 29.700 0.031 0.000 0.742 177 E HN 0.783 nan 8.360 nan 0.000 0.466 178 T N -2.347 112.197 114.554 -0.017 0.000 3.056 178 T HA 0.169 4.466 4.350 -0.088 0.000 0.241 178 T C 2.186 176.834 174.700 -0.087 0.000 1.006 178 T CA -0.184 61.889 62.100 -0.045 0.000 1.115 178 T CB -0.461 68.400 68.868 -0.012 0.000 0.939 178 T HN -0.005 nan 8.240 nan 0.000 0.462 179 L N 0.782 121.926 121.223 -0.130 0.000 2.141 179 L HA 0.042 4.329 4.340 -0.088 0.000 0.209 179 L C 2.612 179.510 176.870 0.048 0.000 1.094 179 L CA 1.309 56.087 54.840 -0.103 0.000 0.763 179 L CB -0.517 41.328 42.059 -0.356 0.000 0.908 179 L HN 0.351 nan 8.230 nan 0.000 0.437 180 Q N -0.622 119.197 119.800 0.032 0.000 2.280 180 Q HA 0.092 4.379 4.340 -0.088 0.000 0.201 180 Q C 0.485 176.578 176.000 0.155 0.000 0.890 180 Q CA -0.124 55.759 55.803 0.133 0.000 0.947 180 Q CB 0.614 29.423 28.738 0.119 0.000 1.081 180 Q HN 0.280 nan 8.270 nan 0.000 0.502 181 R N 1.660 122.239 120.500 0.132 0.000 2.368 181 R HA 0.212 4.499 4.340 -0.088 0.000 0.302 181 R C -0.563 175.875 176.300 0.230 0.000 1.002 181 R CA 0.007 56.191 56.100 0.139 0.000 0.929 181 R CB 0.955 31.304 30.300 0.082 0.000 1.073 181 R HN -0.037 nan 8.270 nan 0.000 0.464 182 T N 0.175 114.871 114.554 0.236 0.000 2.829 182 T HA 0.337 4.634 4.350 -0.088 0.000 0.282 182 T C -0.694 174.183 174.700 0.296 0.000 0.990 182 T CA -1.021 61.273 62.100 0.324 0.000 1.028 182 T CB 1.583 70.611 68.868 0.267 0.000 0.951 182 T HN 0.388 nan 8.240 nan 0.000 0.460 183 D N 2.213 122.837 120.400 0.374 0.000 2.414 183 D HA 0.534 5.121 4.640 -0.088 0.000 0.232 183 D C 0.151 176.587 176.300 0.227 0.000 1.070 183 D CA -0.246 53.916 54.000 0.269 0.000 0.839 183 D CB 1.299 42.261 40.800 0.270 0.000 1.079 183 D HN 0.906 nan 8.370 nan 0.000 0.521 184 A N 3.857 126.771 122.820 0.156 0.000 2.445 184 A HA 0.429 4.696 4.320 -0.088 0.000 0.242 184 A C -2.108 175.488 177.584 0.019 0.000 1.075 184 A CA -0.922 51.153 52.037 0.064 0.000 0.777 184 A CB -0.136 18.920 19.000 0.094 0.000 1.013 184 A HN 0.307 nan 8.150 nan 0.000 0.493 185 P HA 0.131 nan 4.420 nan 0.000 0.268 185 P C -0.886 176.473 177.300 0.098 0.000 1.204 185 P CA 0.182 63.311 63.100 0.048 0.000 0.768 185 P CB 0.350 31.958 31.700 -0.153 0.000 0.842 186 K N 1.832 122.334 120.400 0.169 0.000 2.262 186 K HA 0.370 4.637 4.320 -0.088 0.000 0.282 186 K C 0.504 177.230 176.600 0.209 0.000 1.066 186 K CA -0.365 56.015 56.287 0.154 0.000 0.901 186 K CB 0.501 33.086 32.500 0.141 0.000 1.089 186 K HN 0.479 nan 8.250 nan 0.000 0.476 187 T N 0.272 114.934 114.554 0.180 0.000 2.885 187 T HA 0.483 4.780 4.350 -0.088 0.000 0.285 187 T C -0.436 174.432 174.700 0.281 0.000 1.019 187 T CA -0.880 61.344 62.100 0.208 0.000 1.010 187 T CB 1.416 70.345 68.868 0.102 0.000 1.022 187 T HN 0.782 nan 8.240 nan 0.000 0.466 188 H N 1.013 120.197 119.070 0.190 0.000 2.981 188 H HA 0.671 5.174 4.556 -0.090 0.000 0.327 188 H C -2.001 173.503 175.328 0.293 0.000 1.342 188 H CA -1.216 54.941 56.048 0.183 0.000 1.123 188 H CB 1.675 31.507 29.762 0.116 0.000 1.851 188 H HN 0.710 nan 8.280 nan 0.000 0.531 189 M N 2.083 121.871 119.600 0.313 0.000 2.456 189 M HA 0.409 4.836 4.480 -0.088 0.000 0.324 189 M C -0.742 175.834 176.300 0.461 0.000 1.124 189 M CA -0.075 55.441 55.300 0.359 0.000 0.959 189 M CB 1.884 34.791 32.600 0.511 0.000 1.692 189 M HN 0.871 nan 8.290 nan 0.000 0.444 190 T N 0.239 114.960 114.554 0.278 0.000 2.942 190 T HA 0.584 4.881 4.350 -0.088 0.000 0.289 190 T C -1.066 173.441 174.700 -0.322 0.000 1.044 190 T CA -0.689 61.465 62.100 0.089 0.000 1.023 190 T CB 1.319 70.245 68.868 0.096 0.000 1.123 190 T HN 0.736 nan 8.240 nan 0.000 0.512 191 H N 0.613 119.235 119.070 -0.746 0.000 2.679 191 H HA 0.415 4.918 4.556 -0.088 0.000 0.360 191 H C -1.353 173.479 175.328 -0.827 0.000 1.105 191 H CA -0.499 54.983 56.048 -0.943 0.000 1.196 191 H CB 1.649 30.509 29.762 -1.505 0.000 1.636 191 H HN 0.768 nan 8.280 nan 0.000 0.531 192 H N 1.809 120.497 119.070 -0.637 0.000 2.806 192 H HA 0.468 4.970 4.556 -0.089 0.000 0.367 192 H C -0.928 174.133 175.328 -0.445 0.000 1.136 192 H CA -0.543 55.294 56.048 -0.351 0.000 1.178 192 H CB 2.153 31.761 29.762 -0.256 0.000 1.718 192 H HN 0.694 nan 8.280 nan 0.000 0.540 193 A N 2.015 124.789 122.820 -0.078 0.000 2.288 193 A HA 0.422 4.689 4.320 -0.088 0.000 0.320 193 A C 1.131 178.660 177.584 -0.091 0.000 1.217 193 A CA -0.405 51.571 52.037 -0.101 0.000 0.840 193 A CB 0.660 19.659 19.000 -0.002 0.000 1.179 193 A HN 0.551 nan 8.150 nan 0.000 0.504 194 V N 1.139 120.967 119.914 -0.144 0.000 2.992 194 V HA 0.256 4.323 4.120 -0.088 0.000 0.250 194 V C 0.662 176.680 176.094 -0.127 0.000 1.090 194 V CA 1.756 63.976 62.300 -0.134 0.000 1.101 194 V CB -0.675 31.055 31.823 -0.155 0.000 0.743 194 V HN 1.260 nan 8.190 nan 0.000 0.468 195 S N 0.461 116.057 115.700 -0.172 0.000 2.776 195 S HA 0.411 4.828 4.470 -0.088 0.000 0.292 195 S C 0.063 174.595 174.600 -0.113 0.000 1.187 195 S CA 0.155 58.265 58.200 -0.150 0.000 0.834 195 S CB 1.200 64.243 63.200 -0.262 0.000 1.199 195 S HN 0.419 nan 8.310 nan 0.000 0.514 196 D N -0.576 119.813 120.400 -0.018 0.000 2.349 196 D HA 0.029 4.616 4.640 -0.088 0.000 0.224 196 D C 0.939 177.278 176.300 0.066 0.000 1.029 196 D CA 1.102 55.121 54.000 0.031 0.000 0.879 196 D CB -0.698 40.140 40.800 0.062 0.000 0.906 196 D HN 0.880 nan 8.370 nan 0.000 0.528 197 H N -2.639 116.424 119.070 -0.012 0.000 2.986 197 H HA 0.374 4.877 4.556 -0.088 0.000 0.267 197 H C -0.081 175.227 175.328 -0.034 0.000 1.072 197 H CA -0.632 55.407 56.048 -0.014 0.000 1.202 197 H CB 0.296 30.051 29.762 -0.012 0.000 1.535 197 H HN 0.131 nan 8.280 nan 0.000 0.522 198 E N 1.192 121.152 120.200 -0.399 0.000 2.234 198 E HA 0.658 4.955 4.350 -0.088 0.000 0.266 198 E C -1.403 175.040 176.600 -0.262 0.000 0.877 198 E CA -1.201 55.009 56.400 -0.317 0.000 0.758 198 E CB 1.865 31.314 29.700 -0.418 0.000 1.170 198 E HN 0.415 nan 8.360 nan 0.000 0.415 199 A N 2.900 125.558 122.820 -0.271 0.000 2.423 199 A HA 0.721 4.988 4.320 -0.088 0.000 0.304 199 A C -0.793 176.525 177.584 -0.443 0.000 1.104 199 A CA -0.612 51.194 52.037 -0.385 0.000 0.757 199 A CB 2.119 20.866 19.000 -0.420 0.000 1.313 199 A HN 0.522 nan 8.150 nan 0.000 0.423 200 T N 1.715 115.960 114.554 -0.515 0.000 2.792 200 T HA 0.562 4.859 4.350 -0.088 0.000 0.280 200 T C -0.647 173.736 174.700 -0.527 0.000 0.990 200 T CA -0.104 61.736 62.100 -0.435 0.000 0.960 200 T CB 0.502 69.210 68.868 -0.268 0.000 0.939 200 T HN 0.434 nan 8.240 nan 0.000 0.439 201 L N 3.350 124.282 121.223 -0.484 0.000 2.307 201 L HA 0.646 4.933 4.340 -0.088 0.000 0.284 201 L C 0.259 177.079 176.870 -0.084 0.000 1.023 201 L CA -0.835 53.800 54.840 -0.341 0.000 0.810 201 L CB 1.614 43.462 42.059 -0.351 0.000 1.231 201 L HN 0.387 nan 8.230 nan 0.000 0.423 202 R N 2.574 123.086 120.500 0.020 0.000 2.476 202 R HA 0.431 4.718 4.340 -0.088 0.000 0.305 202 R C -1.390 174.982 176.300 0.120 0.000 0.965 202 R CA -0.450 55.667 56.100 0.028 0.000 0.867 202 R CB 1.701 31.820 30.300 -0.302 0.000 1.176 202 R HN 0.716 nan 8.270 nan 0.000 0.447 203 c N 6.419 125.111 118.600 0.153 0.000 2.273 203 c HA 0.548 5.065 4.570 -0.088 0.000 0.328 203 c C -0.928 173.138 174.090 -0.041 0.000 1.275 203 c CA -0.592 55.751 56.329 0.023 0.000 1.704 203 c CB -0.579 41.785 42.510 -0.243 0.000 2.326 203 c HN 0.894 nan 8.230 nan 0.000 0.517 204 W N 4.298 125.540 121.300 -0.097 0.000 2.520 204 W HA 0.619 5.223 4.660 -0.093 0.000 0.323 204 W C -0.041 176.506 176.519 0.047 0.000 1.062 204 W CA -0.368 56.962 57.345 -0.026 0.000 1.215 204 W CB 1.595 30.860 29.460 -0.325 0.000 1.340 204 W HN 0.908 nan 8.180 nan 0.000 0.516 205 A N 4.739 127.810 122.820 0.420 0.000 2.319 205 A HA 0.854 5.121 4.320 -0.088 0.000 0.310 205 A C -1.371 176.584 177.584 0.618 0.000 1.152 205 A CA -0.549 51.717 52.037 0.382 0.000 0.783 205 A CB 0.574 19.645 19.000 0.119 0.000 1.184 205 A HN 0.682 nan 8.150 nan 0.000 0.474 206 L N 1.074 122.603 121.223 0.510 0.000 2.333 206 L HA 0.579 4.866 4.340 -0.088 0.000 0.263 206 L C 0.654 177.701 176.870 0.295 0.000 1.014 206 L CA -0.838 54.233 54.840 0.384 0.000 0.820 206 L CB 2.056 44.282 42.059 0.279 0.000 1.352 206 L HN 0.862 nan 8.230 nan 0.000 0.421 207 S N 0.642 116.398 115.700 0.094 0.000 3.635 207 S HA -0.199 4.218 4.470 -0.088 0.000 0.328 207 S C -0.355 174.325 174.600 0.133 0.000 1.135 207 S CA 0.905 59.142 58.200 0.062 0.000 0.942 207 S CB -1.795 61.459 63.200 0.089 0.000 0.930 207 S HN 0.556 nan 8.310 nan 0.000 0.512 208 F N -0.760 119.264 119.950 0.125 0.000 2.470 208 F HA 0.870 5.350 4.527 -0.078 0.000 0.329 208 F C -0.466 175.538 175.800 0.341 0.000 1.072 208 F CA -1.505 56.540 58.000 0.075 0.000 0.989 208 F CB 0.794 39.655 39.000 -0.232 0.000 1.193 208 F HN 0.079 nan 8.300 nan 0.000 0.481 209 Y N 2.759 123.332 120.300 0.455 0.000 2.436 209 Y HA 0.475 4.966 4.550 -0.098 0.000 0.327 209 Y C -2.924 173.283 175.900 0.511 0.000 1.138 209 Y CA -2.306 56.081 58.100 0.478 0.000 1.042 209 Y CB 2.286 40.943 38.460 0.329 0.000 1.302 209 Y HN 0.514 nan 8.280 nan 0.000 0.439 210 P HA 0.213 nan 4.420 nan 0.000 0.286 210 P C -0.083 177.134 177.300 -0.138 0.000 1.293 210 P CA 0.409 63.056 63.100 -0.755 0.000 0.770 210 P CB 0.856 32.206 31.700 -0.585 0.000 1.206 211 A N -1.064 121.451 122.820 -0.509 0.000 2.014 211 A HA -0.093 4.174 4.320 -0.088 0.000 0.218 211 A C 1.108 178.677 177.584 -0.026 0.000 1.163 211 A CA 0.985 52.713 52.037 -0.515 0.000 0.652 211 A CB -1.082 17.171 19.000 -1.245 0.000 0.808 211 A HN 0.552 nan 8.150 nan 0.000 0.449 212 E N 0.028 120.153 120.200 -0.125 0.000 2.480 212 E HA 0.381 4.678 4.350 -0.088 0.000 0.258 212 E C -0.579 175.992 176.600 -0.048 0.000 0.984 212 E CA 0.471 56.807 56.400 -0.107 0.000 0.930 212 E CB -0.033 29.564 29.700 -0.170 0.000 0.936 212 E HN 0.423 nan 8.360 nan 0.000 0.466 213 I N 2.696 123.224 120.570 -0.072 0.000 2.984 213 I HA 0.422 4.539 4.170 -0.088 0.000 0.303 213 I C -1.418 174.627 176.117 -0.120 0.000 1.381 213 I CA -0.340 60.885 61.300 -0.127 0.000 0.988 213 I CB 2.127 39.889 38.000 -0.397 0.000 1.307 213 I HN 0.643 nan 8.210 nan 0.000 0.460 214 T N 4.432 118.916 114.554 -0.117 0.000 2.881 214 T HA 0.698 4.995 4.350 -0.088 0.000 0.290 214 T C -1.118 173.521 174.700 -0.102 0.000 1.000 214 T CA -0.682 61.362 62.100 -0.094 0.000 0.978 214 T CB 1.336 70.164 68.868 -0.068 0.000 0.997 214 T HN 0.432 nan 8.240 nan 0.000 0.443 215 L N 3.445 124.609 121.223 -0.100 0.000 2.381 215 L HA 0.798 5.085 4.340 -0.088 0.000 0.274 215 L C 0.085 176.892 176.870 -0.104 0.000 0.988 215 L CA -0.851 53.914 54.840 -0.125 0.000 0.824 215 L CB 2.314 44.290 42.059 -0.139 0.000 1.263 215 L HN 1.069 nan 8.230 nan 0.000 0.410 216 T N -2.531 111.950 114.554 -0.123 0.000 2.883 216 T HA 0.571 4.868 4.350 -0.088 0.000 0.301 216 T C -1.361 173.285 174.700 -0.089 0.000 1.158 216 T CA -0.787 61.288 62.100 -0.041 0.000 1.007 216 T CB 1.526 70.406 68.868 0.021 0.000 1.186 216 T HN 0.392 nan 8.240 nan 0.000 0.499 217 W N 0.718 122.107 121.300 0.148 0.000 2.551 217 W HA 0.632 5.239 4.660 -0.088 0.000 0.330 217 W C 0.190 176.826 176.519 0.195 0.000 1.063 217 W CA -0.589 56.876 57.345 0.199 0.000 1.222 217 W CB 1.839 31.403 29.460 0.173 0.000 1.349 217 W HN 0.651 nan 8.180 nan 0.000 0.536 218 Q N 2.411 122.539 119.800 0.546 0.000 2.377 218 Q HA 0.498 4.785 4.340 -0.088 0.000 0.271 218 Q C -0.560 175.579 176.000 0.231 0.000 1.077 218 Q CA -1.264 54.728 55.803 0.315 0.000 0.820 218 Q CB 2.651 31.535 28.738 0.243 0.000 1.347 218 Q HN 0.178 nan 8.270 nan 0.000 0.444 219 R N 2.013 122.523 120.500 0.017 0.000 2.439 219 R HA 0.137 4.424 4.340 -0.088 0.000 0.310 219 R C -1.112 175.090 176.300 -0.163 0.000 0.955 219 R CA -0.100 55.823 56.100 -0.295 0.000 0.853 219 R CB 0.672 30.733 30.300 -0.397 0.000 1.171 219 R HN 0.748 nan 8.270 nan 0.000 0.449 220 D N 3.414 123.719 120.400 -0.159 0.000 2.701 220 D HA -0.201 4.386 4.640 -0.088 0.000 0.235 220 D C 0.732 177.021 176.300 -0.019 0.000 1.155 220 D CA 1.820 55.778 54.000 -0.069 0.000 0.649 220 D CB -0.977 39.778 40.800 -0.075 0.000 1.050 220 D HN 1.047 nan 8.370 nan 0.000 0.425 221 G N -0.990 107.819 108.800 0.016 0.000 2.162 221 G HA2 -0.317 3.590 3.960 -0.088 0.000 0.260 221 G HA3 -0.317 3.590 3.960 -0.088 0.000 0.260 221 G C -0.032 174.867 174.900 -0.002 0.000 0.976 221 G CA 0.495 45.611 45.100 0.026 0.000 0.655 221 G HN 0.407 nan 8.290 nan 0.000 0.533 222 E N 0.981 121.181 120.200 -0.001 0.000 2.212 222 E HA 0.366 4.663 4.350 -0.088 0.000 0.268 222 E C -0.565 176.047 176.600 0.020 0.000 0.902 222 E CA -0.875 55.523 56.400 -0.004 0.000 0.779 222 E CB 1.102 30.798 29.700 -0.006 0.000 1.172 222 E HN 0.214 nan 8.360 nan 0.000 0.409 223 D N 1.939 122.347 120.400 0.013 0.000 2.533 223 D HA -0.041 4.546 4.640 -0.088 0.000 0.236 223 D C 0.083 176.431 176.300 0.080 0.000 1.137 223 D CA 0.783 54.809 54.000 0.044 0.000 0.867 223 D CB 0.498 41.311 40.800 0.021 0.000 1.170 223 D HN 0.218 nan 8.370 nan 0.000 0.474 224 Q N 0.884 120.772 119.800 0.145 0.000 2.327 224 Q HA 0.333 4.620 4.340 -0.088 0.000 0.270 224 Q C 0.162 176.265 176.000 0.171 0.000 1.022 224 Q CA -0.477 55.422 55.803 0.161 0.000 0.773 224 Q CB 1.187 30.061 28.738 0.226 0.000 1.251 224 Q HN 0.419 nan 8.270 nan 0.000 0.457 225 T N -0.307 114.314 114.554 0.111 0.000 2.964 225 T HA 0.209 4.506 4.350 -0.088 0.000 0.249 225 T C 0.464 175.203 174.700 0.065 0.000 1.000 225 T CA -0.102 62.055 62.100 0.095 0.000 0.992 225 T CB 0.092 69.000 68.868 0.066 0.000 1.087 225 T HN 0.547 nan 8.240 nan 0.000 0.489 226 Q N 1.738 121.569 119.800 0.051 0.000 2.361 226 Q HA 0.085 4.372 4.340 -0.088 0.000 0.276 226 Q C -0.220 175.787 176.000 0.012 0.000 1.022 226 Q CA 0.461 56.282 55.803 0.029 0.000 0.898 226 Q CB 0.231 28.985 28.738 0.028 0.000 1.246 226 Q HN 0.365 nan 8.270 nan 0.000 0.410 227 D N 0.466 120.861 120.400 -0.009 0.000 2.983 227 D HA -0.155 4.432 4.640 -0.088 0.000 0.225 227 D C -0.168 176.091 176.300 -0.069 0.000 1.174 227 D CA 1.566 55.538 54.000 -0.046 0.000 0.831 227 D CB -1.419 39.339 40.800 -0.070 0.000 1.104 227 D HN 0.700 nan 8.370 nan 0.000 0.421 228 T N -2.415 112.132 114.554 -0.012 0.000 2.925 228 T HA 0.601 4.898 4.350 -0.088 0.000 0.285 228 T C -0.304 174.434 174.700 0.064 0.000 1.021 228 T CA -0.731 61.387 62.100 0.031 0.000 1.042 228 T CB 3.325 72.273 68.868 0.134 0.000 1.037 228 T HN 0.098 nan 8.240 nan 0.000 0.481 229 E N 1.252 121.525 120.200 0.122 0.000 2.224 229 E HA 0.509 4.806 4.350 -0.088 0.000 0.265 229 E C -1.917 174.736 176.600 0.087 0.000 0.878 229 E CA -0.932 55.535 56.400 0.112 0.000 0.759 229 E CB 1.720 31.531 29.700 0.184 0.000 1.164 229 E HN 0.597 nan 8.360 nan 0.000 0.414 230 L N 6.194 127.380 121.223 -0.063 0.000 2.319 230 L HA 0.369 4.656 4.340 -0.088 0.000 0.281 230 L C -0.830 175.819 176.870 -0.368 0.000 1.005 230 L CA -0.745 53.988 54.840 -0.178 0.000 0.828 230 L CB 1.420 43.431 42.059 -0.080 0.000 1.227 230 L HN 0.365 nan 8.230 nan 0.000 0.415 231 V N 1.618 121.100 119.914 -0.720 0.000 2.953 231 V HA 0.456 4.523 4.120 -0.088 0.000 0.304 231 V C 0.397 176.255 176.094 -0.394 0.000 1.073 231 V CA -0.795 61.091 62.300 -0.689 0.000 1.064 231 V CB 1.163 32.322 31.823 -1.107 0.000 1.047 231 V HN 0.908 nan 8.190 nan 0.000 0.478 232 E N 1.656 121.699 120.200 -0.261 0.000 2.414 232 E HA 0.071 4.368 4.350 -0.088 0.000 0.263 232 E C -0.094 176.440 176.600 -0.110 0.000 1.000 232 E CA -0.207 56.105 56.400 -0.148 0.000 0.914 232 E CB 0.517 30.155 29.700 -0.103 0.000 0.948 232 E HN 0.898 nan 8.360 nan 0.000 0.444 233 T N 5.428 119.960 114.554 -0.037 0.000 2.908 233 T HA 0.031 4.328 4.350 -0.088 0.000 0.301 233 T C 0.158 174.913 174.700 0.092 0.000 1.019 233 T CA 0.276 62.418 62.100 0.071 0.000 1.152 233 T CB 0.084 69.018 68.868 0.109 0.000 0.966 233 T HN 0.441 nan 8.240 nan 0.000 0.540 234 R N 3.339 123.921 120.500 0.137 0.000 2.750 234 R HA 0.579 4.866 4.340 -0.088 0.000 0.281 234 R C -3.239 173.135 176.300 0.123 0.000 0.972 234 R CA -2.503 53.667 56.100 0.116 0.000 0.912 234 R CB 1.457 31.795 30.300 0.063 0.000 1.187 234 R HN 0.271 nan 8.270 nan 0.000 0.464 235 P HA 0.092 nan 4.420 nan 0.000 0.280 235 P C 0.011 177.183 177.300 -0.214 0.000 1.244 235 P CA -0.155 62.788 63.100 -0.262 0.000 0.784 235 P CB 1.683 33.273 31.700 -0.183 0.000 0.913 236 A N 3.339 125.974 122.820 -0.308 0.000 2.014 236 A HA 0.228 4.495 4.320 -0.088 0.000 0.218 236 A C 1.703 179.205 177.584 -0.137 0.000 1.163 236 A CA 1.627 53.563 52.037 -0.167 0.000 0.652 236 A CB -1.302 17.600 19.000 -0.164 0.000 0.808 236 A HN 0.700 nan 8.150 nan 0.000 0.449 237 G N -0.325 108.366 108.800 -0.182 0.000 2.201 237 G HA2 -0.240 3.667 3.960 -0.088 0.000 0.212 237 G HA3 -0.240 3.667 3.960 -0.088 0.000 0.212 237 G C 0.304 175.137 174.900 -0.113 0.000 0.994 237 G CA 0.805 45.831 45.100 -0.124 0.000 0.644 237 G HN 0.844 nan 8.290 nan 0.000 0.508 238 D N -0.208 120.115 120.400 -0.129 0.000 2.462 238 D HA 0.452 5.039 4.640 -0.088 0.000 0.221 238 D C 1.650 177.887 176.300 -0.106 0.000 1.173 238 D CA 0.527 54.469 54.000 -0.097 0.000 0.831 238 D CB -0.224 40.532 40.800 -0.074 0.000 1.001 238 D HN 1.549 nan 8.370 nan 0.000 0.499 239 G N 0.093 108.800 108.800 -0.156 0.000 2.232 239 G HA2 -0.255 3.652 3.960 -0.088 0.000 0.226 239 G HA3 -0.255 3.652 3.960 -0.088 0.000 0.226 239 G C 0.544 175.349 174.900 -0.159 0.000 0.996 239 G CA 0.341 45.371 45.100 -0.116 0.000 0.626 239 G HN 0.804 nan 8.290 nan 0.000 0.509 240 T N -1.297 113.102 114.554 -0.258 0.000 2.897 240 T HA 0.797 5.094 4.350 -0.088 0.000 0.278 240 T C -0.136 174.118 174.700 -0.743 0.000 0.981 240 T CA -0.658 61.298 62.100 -0.239 0.000 0.973 240 T CB 1.992 70.805 68.868 -0.091 0.000 1.092 240 T HN 0.425 nan 8.240 nan 0.000 0.543 241 F N -0.325 119.356 119.950 -0.449 0.000 2.611 241 F HA 0.613 5.088 4.527 -0.086 0.000 0.324 241 F C 0.346 175.543 175.800 -1.006 0.000 1.061 241 F CA -0.965 56.619 58.000 -0.694 0.000 0.954 241 F CB 2.398 40.970 39.000 -0.714 0.000 1.301 241 F HN 0.576 nan 8.300 nan 0.000 0.482 242 Q N 1.173 120.812 119.800 -0.269 0.000 2.423 242 Q HA 0.646 4.933 4.340 -0.088 0.000 0.278 242 Q C -1.392 174.815 176.000 0.344 0.000 1.097 242 Q CA -1.281 54.598 55.803 0.126 0.000 0.809 242 Q CB 3.819 32.697 28.738 0.233 0.000 1.391 242 Q HN 0.544 nan 8.270 nan 0.000 0.428 243 K N 1.354 122.039 120.400 0.476 0.000 2.575 243 K HA 0.527 4.794 4.320 -0.088 0.000 0.279 243 K C -1.941 174.721 176.600 0.104 0.000 0.969 243 K CA -0.623 55.776 56.287 0.187 0.000 0.868 243 K CB 1.971 34.594 32.500 0.205 0.000 1.457 243 K HN 0.752 nan 8.250 nan 0.000 0.426 244 W N 1.162 122.335 121.300 -0.212 0.000 3.062 244 W HA 0.704 5.311 4.660 -0.088 0.000 0.336 244 W C -1.863 174.508 176.519 -0.246 0.000 1.224 244 W CA -0.980 56.118 57.345 -0.411 0.000 1.159 244 W CB 0.847 29.660 29.460 -1.079 0.000 1.454 244 W HN 0.312 nan 8.180 nan 0.000 0.569 245 V N 1.663 121.744 119.914 0.277 0.000 2.760 245 V HA 0.840 4.907 4.120 -0.088 0.000 0.309 245 V C -0.855 175.616 176.094 0.629 0.000 1.077 245 V CA -0.437 62.081 62.300 0.365 0.000 0.910 245 V CB 1.314 33.231 31.823 0.157 0.000 1.008 245 V HN 0.984 nan 8.190 nan 0.000 0.424 246 A N 4.894 128.077 122.820 0.604 0.000 2.384 246 A HA 0.958 5.225 4.320 -0.088 0.000 0.312 246 A C -1.180 176.420 177.584 0.027 0.000 1.113 246 A CA -0.543 51.697 52.037 0.339 0.000 0.779 246 A CB 2.135 21.190 19.000 0.092 0.000 1.307 246 A HN 1.562 nan 8.150 nan 0.000 0.436 247 V N 1.332 120.978 119.914 -0.447 0.000 2.925 247 V HA 0.618 4.685 4.120 -0.088 0.000 0.311 247 V C -1.094 174.658 176.094 -0.571 0.000 1.104 247 V CA -0.487 61.402 62.300 -0.686 0.000 0.954 247 V CB 2.182 33.180 31.823 -1.376 0.000 1.022 247 V HN 0.810 nan 8.190 nan 0.000 0.427 248 V N 6.541 126.200 119.914 -0.426 0.000 2.439 248 V HA 0.682 4.749 4.120 -0.088 0.000 0.282 248 V C -0.084 175.750 176.094 -0.433 0.000 1.039 248 V CA -0.018 62.061 62.300 -0.369 0.000 0.913 248 V CB 1.461 33.148 31.823 -0.227 0.000 0.983 248 V HN 0.960 nan 8.190 nan 0.000 0.460 249 V N 3.384 123.025 119.914 -0.455 0.000 3.007 249 V HA 0.745 4.812 4.120 -0.088 0.000 0.311 249 V C -2.968 172.997 176.094 -0.215 0.000 1.120 249 V CA -2.936 59.093 62.300 -0.451 0.000 0.980 249 V CB 2.258 33.570 31.823 -0.852 0.000 1.033 249 V HN 0.640 nan 8.190 nan 0.000 0.429 250 P HA 0.235 nan 4.420 nan 0.000 0.267 250 P C -0.101 177.199 177.300 -0.001 0.000 1.205 250 P CA 0.404 63.503 63.100 -0.002 0.000 0.765 250 P CB 0.447 32.183 31.700 0.060 0.000 0.828 251 S N 2.656 118.358 115.700 0.003 0.000 2.544 251 S HA 0.303 4.720 4.470 -0.088 0.000 0.290 251 S C 1.611 176.252 174.600 0.068 0.000 1.276 251 S CA 1.003 59.223 58.200 0.033 0.000 1.075 251 S CB -0.456 62.765 63.200 0.035 0.000 0.849 251 S HN 0.909 nan 8.310 nan 0.000 0.494 252 G N 2.507 111.361 108.800 0.091 0.000 2.213 252 G HA2 -0.194 3.713 3.960 -0.088 0.000 0.236 252 G HA3 -0.194 3.713 3.960 -0.088 0.000 0.236 252 G C 0.458 175.428 174.900 0.115 0.000 0.991 252 G CA -0.181 44.977 45.100 0.097 0.000 0.629 252 G HN 0.575 nan 8.290 nan 0.000 0.517 253 Q N 0.034 119.912 119.800 0.130 0.000 2.179 253 Q HA 0.308 4.595 4.340 -0.088 0.000 0.213 253 Q C 1.688 177.854 176.000 0.276 0.000 0.833 253 Q CA 0.443 56.356 55.803 0.184 0.000 0.990 253 Q CB 0.544 29.404 28.738 0.203 0.000 1.132 253 Q HN 0.650 nan 8.270 nan 0.000 0.493 254 E N 0.799 121.133 120.200 0.224 0.000 2.171 254 E HA -0.239 4.058 4.350 -0.088 0.000 0.197 254 E C 1.448 178.275 176.600 0.378 0.000 0.997 254 E CA 1.329 57.891 56.400 0.270 0.000 0.810 254 E CB 0.071 29.944 29.700 0.289 0.000 0.738 254 E HN 0.320 nan 8.360 nan 0.000 0.467 255 Q N -0.007 119.966 119.800 0.288 0.000 2.364 255 Q HA -0.049 4.238 4.340 -0.088 0.000 0.209 255 Q C 1.541 177.653 176.000 0.187 0.000 0.977 255 Q CA 0.956 56.893 55.803 0.224 0.000 0.885 255 Q CB -0.092 28.733 28.738 0.146 0.000 0.941 255 Q HN 0.221 nan 8.270 nan 0.000 0.464 256 R N -0.734 119.869 120.500 0.171 0.000 2.276 256 R HA 0.047 4.335 4.340 -0.088 0.000 0.203 256 R C -0.220 175.994 176.300 -0.144 0.000 1.017 256 R CA 0.332 56.396 56.100 -0.060 0.000 1.010 256 R CB 0.210 30.343 30.300 -0.279 0.000 0.900 256 R HN 0.265 nan 8.270 nan 0.000 0.469 257 Y N 0.530 120.930 120.300 0.166 0.000 2.341 257 Y HA 0.227 4.724 4.550 -0.088 0.000 0.337 257 Y C 0.449 176.591 175.900 0.403 0.000 1.014 257 Y CA -0.729 57.525 58.100 0.257 0.000 1.111 257 Y CB 1.866 40.381 38.460 0.093 0.000 1.194 257 Y HN -0.122 nan 8.280 nan 0.000 0.462 258 T N -0.510 114.380 114.554 0.560 0.000 2.893 258 T HA 0.468 4.765 4.350 -0.088 0.000 0.293 258 T C -0.961 173.762 174.700 0.038 0.000 1.027 258 T CA -0.867 61.393 62.100 0.267 0.000 0.988 258 T CB 1.128 70.041 68.868 0.075 0.000 1.043 258 T HN 0.779 nan 8.240 nan 0.000 0.461 259 c N 3.433 121.765 118.600 -0.447 0.000 2.341 259 c HA 0.761 5.278 4.570 -0.088 0.000 0.338 259 c C -0.753 172.930 174.090 -0.678 0.000 1.257 259 c CA -0.233 55.596 56.329 -0.833 0.000 1.883 259 c CB -0.909 40.951 42.510 -1.083 0.000 2.334 259 c HN 1.055 nan 8.230 nan 0.000 0.524 260 H N 2.631 121.535 119.070 -0.277 0.000 2.529 260 H HA 0.641 5.144 4.556 -0.089 0.000 0.348 260 H C -0.654 174.582 175.328 -0.155 0.000 1.079 260 H CA -0.399 55.559 56.048 -0.150 0.000 1.198 260 H CB 1.727 31.434 29.762 -0.092 0.000 1.521 260 H HN 0.524 nan 8.280 nan 0.000 0.514 261 V N 3.831 123.728 119.914 -0.029 0.000 2.487 261 V HA 0.329 4.396 4.120 -0.088 0.000 0.298 261 V C -0.583 175.494 176.094 -0.028 0.000 1.028 261 V CA -0.806 61.456 62.300 -0.064 0.000 0.860 261 V CB 1.577 33.346 31.823 -0.090 0.000 0.991 261 V HN 0.766 nan 8.190 nan 0.000 0.427 262 Q N 3.954 123.731 119.800 -0.039 0.000 2.353 262 Q HA 0.667 4.954 4.340 -0.088 0.000 0.268 262 Q C -1.026 174.974 176.000 0.001 0.000 1.045 262 Q CA -0.640 55.152 55.803 -0.018 0.000 0.811 262 Q CB 2.735 31.455 28.738 -0.031 0.000 1.305 262 Q HN 0.823 nan 8.270 nan 0.000 0.447 263 H N 1.179 120.191 119.070 -0.096 0.000 3.094 263 H HA 0.023 4.524 4.556 -0.091 0.000 0.346 263 H C -0.056 175.245 175.328 -0.046 0.000 1.238 263 H CA -0.204 55.782 56.048 -0.103 0.000 1.209 263 H CB 1.683 31.362 29.762 -0.139 0.000 1.911 263 H HN 0.922 nan 8.280 nan 0.000 0.540 264 E N 1.765 121.647 120.200 -0.530 0.000 2.267 264 E HA -0.092 4.205 4.350 -0.088 0.000 0.197 264 E C 1.307 177.903 176.600 -0.008 0.000 0.998 264 E CA 1.113 57.367 56.400 -0.242 0.000 0.830 264 E CB -0.003 29.535 29.700 -0.269 0.000 0.751 264 E HN 0.635 nan 8.360 nan 0.000 0.491 265 G N 1.149 110.096 108.800 0.244 0.000 2.985 265 G HA2 0.151 4.058 3.960 -0.088 0.000 0.209 265 G HA3 0.151 4.058 3.960 -0.088 0.000 0.209 265 G C 0.480 175.494 174.900 0.191 0.000 1.165 265 G CA -0.275 45.002 45.100 0.295 0.000 0.776 265 G HN 0.043 nan 8.290 nan 0.000 0.541 266 L N 0.777 122.093 121.223 0.155 0.000 2.294 266 L HA 0.314 4.601 4.340 -0.088 0.000 0.283 266 L C -1.608 175.296 176.870 0.056 0.000 1.015 266 L CA -1.896 52.999 54.840 0.091 0.000 0.831 266 L CB 2.470 44.576 42.059 0.078 0.000 1.217 266 L HN -0.124 nan 8.230 nan 0.000 0.420 267 P HA -0.125 nan 4.420 nan 0.000 0.220 267 P C -0.715 176.599 177.300 0.024 0.000 1.148 267 P CA 1.160 64.279 63.100 0.032 0.000 0.803 267 P CB 0.107 31.826 31.700 0.031 0.000 0.782 268 K N -0.889 119.527 120.400 0.027 0.000 2.426 268 K HA 0.471 4.738 4.320 -0.088 0.000 0.254 268 K C -2.865 173.751 176.600 0.027 0.000 0.936 268 K CA -2.666 53.635 56.287 0.024 0.000 0.801 268 K CB 0.085 32.599 32.500 0.023 0.000 1.139 268 K HN -0.211 nan 8.250 nan 0.000 0.424 269 P HA -0.050 nan 4.420 nan 0.000 0.266 269 P C -0.873 176.447 177.300 0.034 0.000 1.193 269 P CA -0.490 62.628 63.100 0.030 0.000 0.770 269 P CB 0.463 32.183 31.700 0.034 0.000 0.836 270 L N 2.492 123.727 121.223 0.019 0.000 2.331 270 L HA 0.548 4.835 4.340 -0.088 0.000 0.275 270 L C -0.289 176.552 176.870 -0.048 0.000 1.022 270 L CA 0.134 54.972 54.840 -0.004 0.000 0.812 270 L CB 1.608 43.660 42.059 -0.011 0.000 1.257 270 L HN 0.311 nan 8.230 nan 0.000 0.435 271 T N 5.088 119.596 114.554 -0.076 0.000 2.841 271 T HA 0.733 5.030 4.350 -0.088 0.000 0.283 271 T C -0.909 173.707 174.700 -0.140 0.000 1.000 271 T CA -0.294 61.686 62.100 -0.200 0.000 0.977 271 T CB 1.268 70.044 68.868 -0.153 0.000 0.979 271 T HN 0.358 nan 8.240 nan 0.000 0.446 272 L N 2.838 123.953 121.223 -0.181 0.000 2.370 272 L HA 0.706 4.993 4.340 -0.088 0.000 0.266 272 L C 0.038 176.915 176.870 0.011 0.000 1.002 272 L CA -0.676 54.128 54.840 -0.059 0.000 0.818 272 L CB 2.032 44.069 42.059 -0.035 0.000 1.325 272 L HN 0.491 nan 8.230 nan 0.000 0.418 273 R N 0.478 121.037 120.500 0.099 0.000 2.837 273 R HA 0.421 4.708 4.340 -0.088 0.000 0.271 273 R C -1.233 175.230 176.300 0.272 0.000 0.993 273 R CA -0.729 55.488 56.100 0.195 0.000 0.931 273 R CB 2.266 32.643 30.300 0.128 0.000 1.206 273 R HN 0.607 nan 8.270 nan 0.000 0.474 274 W N 0.000 121.392 121.300 0.153 0.000 2.388 274 W HA 0.000 4.606 4.660 -0.089 0.000 0.303 274 W CA 0.000 57.419 57.345 0.123 0.000 1.226 274 W CB 0.000 29.552 29.460 0.153 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535