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 2p5w_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 TLRWEP 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.710 174.900 -0.317 0.000 0.946 1 G CA 0.000 45.019 45.100 -0.135 0.000 0.502 2 S N 0.083 115.614 115.700 -0.281 0.000 2.580 2 S HA 0.542 5.013 4.470 0.002 0.000 0.266 2 S C -0.384 173.882 174.600 -0.556 0.000 1.354 2 S CA -0.037 57.999 58.200 -0.272 0.000 1.008 2 S CB 0.209 63.327 63.200 -0.138 0.000 0.898 2 S HN 0.531 nan 8.310 nan 0.000 0.555 3 H N -0.409 118.629 119.070 -0.053 0.000 2.985 3 H HA 0.642 5.199 4.556 0.002 0.000 0.360 3 H C -0.705 174.592 175.328 -0.050 0.000 1.221 3 H CA -0.686 55.310 56.048 -0.087 0.000 1.121 3 H CB 1.843 31.471 29.762 -0.224 0.000 1.854 3 H HN 0.710 nan 8.280 nan 0.000 0.551 4 S N 0.737 116.509 115.700 0.120 0.000 2.565 4 S HA 0.567 5.039 4.470 0.002 0.000 0.269 4 S C -0.983 173.695 174.600 0.131 0.000 1.153 4 S CA -0.967 57.300 58.200 0.112 0.000 0.835 4 S CB 2.670 65.930 63.200 0.100 0.000 1.122 4 S HN 0.599 nan 8.310 nan 0.000 0.462 5 M N 1.862 121.557 119.600 0.158 0.000 2.395 5 M HA 0.699 5.180 4.480 0.002 0.000 0.307 5 M C -1.165 175.230 176.300 0.158 0.000 1.091 5 M CA -0.402 55.010 55.300 0.187 0.000 0.919 5 M CB 1.928 34.669 32.600 0.235 0.000 1.662 5 M HN 0.977 nan 8.290 nan 0.000 0.440 6 R N 2.757 123.296 120.500 0.065 0.000 2.626 6 R HA 0.503 4.844 4.340 0.002 0.000 0.274 6 R C -2.374 173.695 176.300 -0.385 0.000 1.031 6 R CA -0.440 55.583 56.100 -0.128 0.000 0.898 6 R CB 1.845 32.023 30.300 -0.204 0.000 1.222 6 R HN 0.747 nan 8.270 nan 0.000 0.455 7 Y N 3.010 123.063 120.300 -0.412 0.000 2.352 7 Y HA 0.494 5.046 4.550 0.002 0.000 0.339 7 Y C -0.767 174.531 175.900 -1.004 0.000 0.992 7 Y CA -0.502 57.225 58.100 -0.621 0.000 1.100 7 Y CB 1.569 39.655 38.460 -0.623 0.000 1.192 7 Y HN 0.374 nan 8.280 nan 0.000 0.458 8 F N 3.560 123.191 119.950 -0.533 0.000 2.467 8 F HA 0.560 5.088 4.527 0.002 0.000 0.336 8 F C -1.092 174.259 175.800 -0.749 0.000 1.123 8 F CA -1.037 56.702 58.000 -0.435 0.000 0.964 8 F CB 1.012 39.892 39.000 -0.201 0.000 1.136 8 F HN 0.226 nan 8.300 nan 0.000 0.447 9 F N 0.859 120.815 119.950 0.009 0.000 2.507 9 F HA 0.627 5.155 4.527 0.002 0.000 0.325 9 F C -0.082 175.580 175.800 -0.230 0.000 1.116 9 F CA -0.845 57.036 58.000 -0.199 0.000 0.930 9 F CB 2.260 41.175 39.000 -0.142 0.000 1.146 9 F HN 0.225 nan 8.300 nan 0.000 0.447 10 T N 1.426 115.851 114.554 -0.214 0.000 2.841 10 T HA 0.470 4.821 4.350 0.002 0.000 0.285 10 T C -0.898 173.724 174.700 -0.130 0.000 0.991 10 T CA -0.795 61.227 62.100 -0.129 0.000 0.966 10 T CB 1.667 70.474 68.868 -0.101 0.000 0.962 10 T HN 0.501 nan 8.240 nan 0.000 0.438 11 S N 2.347 118.076 115.700 0.049 0.000 2.561 11 S HA 0.719 5.190 4.470 0.002 0.000 0.303 11 S C -0.916 173.776 174.600 0.152 0.000 1.110 11 S CA -0.528 57.795 58.200 0.205 0.000 1.034 11 S CB 0.658 64.090 63.200 0.387 0.000 1.010 11 S HN 0.499 nan 8.310 nan 0.000 0.482 12 V N 4.660 124.652 119.914 0.130 0.000 2.483 12 V HA 0.494 4.615 4.120 0.002 0.000 0.297 12 V C 0.142 176.299 176.094 0.104 0.000 1.027 12 V CA -0.946 61.411 62.300 0.096 0.000 0.855 12 V CB 1.740 33.589 31.823 0.044 0.000 0.995 12 V HN 0.974 nan 8.190 nan 0.000 0.424 13 S N 4.960 120.731 115.700 0.118 0.000 2.564 13 S HA 0.515 4.987 4.470 0.002 0.000 0.278 13 S C 0.004 174.646 174.600 0.070 0.000 1.333 13 S CA -0.620 57.647 58.200 0.111 0.000 1.048 13 S CB 0.596 63.886 63.200 0.149 0.000 0.900 13 S HN 0.720 nan 8.310 nan 0.000 0.505 14 R N 1.713 122.249 120.500 0.060 0.000 2.629 14 R HA 0.298 4.639 4.340 0.002 0.000 0.277 14 R C -2.967 173.354 176.300 0.036 0.000 1.637 14 R CA -1.795 54.328 56.100 0.038 0.000 1.663 14 R CB 0.720 31.039 30.300 0.032 0.000 1.228 14 R HN 0.456 nan 8.270 nan 0.000 0.632 15 P HA -0.139 nan 4.420 nan 0.000 0.255 15 P C 0.766 178.081 177.300 0.026 0.000 1.141 15 P CA 1.439 64.562 63.100 0.037 0.000 0.767 15 P CB 0.352 32.073 31.700 0.035 0.000 0.726 16 G N 3.379 112.194 108.800 0.026 0.000 2.273 16 G HA2 -0.275 3.686 3.960 0.002 0.000 0.280 16 G HA3 -0.275 3.686 3.960 0.002 0.000 0.280 16 G C 0.404 175.314 174.900 0.017 0.000 1.047 16 G CA -0.299 44.813 45.100 0.020 0.000 0.869 16 G HN 0.578 nan 8.290 nan 0.000 0.502 17 R N -0.665 119.847 120.500 0.020 0.000 2.579 17 R HA 0.453 4.795 4.340 0.002 0.000 0.386 17 R C 1.111 177.424 176.300 0.023 0.000 1.065 17 R CA 0.426 56.537 56.100 0.018 0.000 1.143 17 R CB 0.130 30.439 30.300 0.015 0.000 1.357 17 R HN 1.710 nan 8.270 nan 0.000 0.644 18 G N 1.325 110.139 108.800 0.024 0.000 2.598 18 G HA2 -0.325 3.636 3.960 0.002 0.000 0.244 18 G HA3 -0.325 3.636 3.960 0.002 0.000 0.244 18 G C -0.209 174.714 174.900 0.038 0.000 1.302 18 G CA -0.050 45.067 45.100 0.028 0.000 0.903 18 G HN 0.396 nan 8.290 nan 0.000 0.575 19 E N 1.003 121.230 120.200 0.044 0.000 2.438 19 E HA 0.309 4.660 4.350 0.002 0.000 0.261 19 E C -1.668 174.975 176.600 0.071 0.000 1.103 19 E CA -0.672 55.762 56.400 0.057 0.000 0.959 19 E CB 0.281 30.020 29.700 0.064 0.000 0.958 19 E HN 0.251 nan 8.360 nan 0.000 0.447 20 P HA 0.048 nan 4.420 nan 0.000 0.271 20 P C -0.985 176.393 177.300 0.131 0.000 1.244 20 P CA -0.096 63.070 63.100 0.110 0.000 0.793 20 P CB 0.453 32.236 31.700 0.139 0.000 0.984 21 R N 0.955 121.529 120.500 0.124 0.000 2.357 21 R HA 0.524 4.866 4.340 0.002 0.000 0.296 21 R C -1.574 174.853 176.300 0.212 0.000 1.052 21 R CA -0.199 55.975 56.100 0.123 0.000 0.988 21 R CB -0.402 29.932 30.300 0.058 0.000 1.025 21 R HN 0.379 nan 8.270 nan 0.000 0.469 22 F N 5.482 125.473 119.950 0.069 0.000 2.536 22 F HA 0.563 5.091 4.527 0.003 0.000 0.322 22 F C -1.296 174.571 175.800 0.112 0.000 1.144 22 F CA -0.901 57.168 58.000 0.114 0.000 0.924 22 F CB 1.135 40.254 39.000 0.197 0.000 1.181 22 F HN 0.411 nan 8.300 nan 0.000 0.438 23 I N 5.488 125.769 120.570 -0.482 0.000 2.466 23 I HA 0.675 4.847 4.170 0.002 0.000 0.289 23 I C -0.843 174.993 176.117 -0.469 0.000 1.026 23 I CA -0.907 60.194 61.300 -0.332 0.000 1.078 23 I CB 1.951 39.834 38.000 -0.195 0.000 1.249 23 I HN 0.723 nan 8.210 nan 0.000 0.429 24 A N 6.436 129.125 122.820 -0.218 0.000 2.343 24 A HA 0.864 5.185 4.320 0.002 0.000 0.316 24 A C -0.727 176.769 177.584 -0.147 0.000 1.104 24 A CA -0.568 51.346 52.037 -0.204 0.000 0.768 24 A CB 1.536 20.603 19.000 0.112 0.000 1.213 24 A HN 0.581 nan 8.150 nan 0.000 0.456 25 V N -0.117 119.677 119.914 -0.200 0.000 2.823 25 V HA 0.999 5.120 4.120 0.002 0.000 0.312 25 V C 0.085 176.099 176.094 -0.133 0.000 1.072 25 V CA -0.157 62.058 62.300 -0.141 0.000 0.937 25 V CB 1.548 33.329 31.823 -0.069 0.000 1.013 25 V HN 1.423 nan 8.190 nan 0.000 0.430 26 G N 1.925 110.505 108.800 -0.366 0.000 2.513 26 G HA2 0.717 4.678 3.960 0.002 0.000 0.317 26 G HA3 0.717 4.678 3.960 0.002 0.000 0.317 26 G C -1.997 172.623 174.900 -0.466 0.000 1.277 26 G CA -0.645 44.070 45.100 -0.643 0.000 0.955 26 G HN 0.691 nan 8.290 nan 0.000 0.484 27 Y N 0.222 120.563 120.300 0.068 0.000 2.512 27 Y HA 0.561 5.112 4.550 0.002 0.000 0.348 27 Y C -0.205 175.952 175.900 0.429 0.000 0.990 27 Y CA -0.815 57.511 58.100 0.378 0.000 1.033 27 Y CB 3.020 41.656 38.460 0.293 0.000 1.259 27 Y HN 0.380 nan 8.280 nan 0.000 0.461 28 V N 3.866 124.107 119.914 0.544 0.000 2.407 28 V HA 0.331 4.452 4.120 0.002 0.000 0.291 28 V C -0.423 175.865 176.094 0.322 0.000 1.018 28 V CA -0.790 61.674 62.300 0.273 0.000 0.842 28 V CB 0.868 32.718 31.823 0.046 0.000 0.996 28 V HN 0.984 nan 8.190 nan 0.000 0.426 29 D N 3.204 123.756 120.400 0.254 0.000 3.685 29 D HA -0.221 4.420 4.640 0.002 0.000 0.152 29 D C 0.515 176.981 176.300 0.276 0.000 0.966 29 D CA 1.655 55.790 54.000 0.226 0.000 1.085 29 D CB -0.332 40.627 40.800 0.263 0.000 0.521 29 D HN 0.690 nan 8.370 nan 0.000 0.543 30 D N 0.581 121.180 120.400 0.331 0.000 2.427 30 D HA 0.148 4.789 4.640 0.002 0.000 0.224 30 D C -0.276 176.463 176.300 0.731 0.000 1.157 30 D CA 0.456 54.695 54.000 0.398 0.000 0.828 30 D CB 0.172 41.056 40.800 0.140 0.000 0.974 30 D HN 0.049 nan 8.370 nan 0.000 0.498 31 T N 0.924 115.898 114.554 0.699 0.000 2.791 31 T HA 0.170 4.521 4.350 0.002 0.000 0.288 31 T C -0.018 174.901 174.700 0.366 0.000 0.999 31 T CA -0.566 61.853 62.100 0.532 0.000 0.952 31 T CB 2.445 71.587 68.868 0.455 0.000 0.938 31 T HN -0.036 nan 8.240 nan 0.000 0.444 32 Q N 2.660 122.422 119.800 -0.064 0.000 2.332 32 Q HA 0.277 4.618 4.340 0.002 0.000 0.263 32 Q C -0.138 175.770 176.000 -0.154 0.000 0.979 32 Q CA -0.186 55.261 55.803 -0.592 0.000 0.885 32 Q CB 0.329 28.598 28.738 -0.782 0.000 1.218 32 Q HN 0.813 nan 8.270 nan 0.000 0.405 33 F N 2.565 122.319 119.950 -0.327 0.000 2.778 33 F HA 0.307 4.835 4.527 0.002 0.000 0.314 33 F C -0.358 175.295 175.800 -0.244 0.000 1.073 33 F CA -0.373 57.397 58.000 -0.382 0.000 1.218 33 F CB 0.183 38.831 39.000 -0.587 0.000 1.037 33 F HN 0.198 nan 8.300 nan 0.000 0.594 34 V N -0.503 119.003 119.914 -0.680 0.000 3.159 34 V HA 0.749 4.870 4.120 0.002 0.000 0.308 34 V C -0.929 175.013 176.094 -0.254 0.000 1.190 34 V CA -1.164 60.922 62.300 -0.357 0.000 1.037 34 V CB 1.996 33.629 31.823 -0.317 0.000 1.060 34 V HN 0.524 nan 8.190 nan 0.000 0.437 35 R N 1.567 122.022 120.500 -0.076 0.000 2.643 35 R HA 0.714 5.055 4.340 0.002 0.000 0.269 35 R C -2.749 173.622 176.300 0.118 0.000 1.037 35 R CA -0.488 55.591 56.100 -0.035 0.000 0.894 35 R CB 2.517 32.769 30.300 -0.079 0.000 1.238 35 R HN 0.945 nan 8.270 nan 0.000 0.459 36 F N 2.792 122.717 119.950 -0.041 0.000 2.588 36 F HA 0.389 4.917 4.527 0.001 0.000 0.314 36 F C -1.826 173.976 175.800 0.003 0.000 1.134 36 F CA -0.619 57.391 58.000 0.017 0.000 0.961 36 F CB 2.059 41.112 39.000 0.088 0.000 1.239 36 F HN 0.608 nan 8.300 nan 0.000 0.448 37 D N 2.782 122.696 120.400 -0.809 0.000 2.686 37 D HA 0.208 4.849 4.640 0.002 0.000 0.249 37 D C 0.569 176.421 176.300 -0.747 0.000 1.260 37 D CA 0.053 53.731 54.000 -0.537 0.000 0.910 37 D CB 2.018 42.640 40.800 -0.297 0.000 1.323 37 D HN 0.492 nan 8.370 nan 0.000 0.561 38 S N 2.614 118.072 115.700 -0.403 0.000 2.420 38 S HA -0.198 4.273 4.470 0.002 0.000 0.237 38 S C 1.002 175.531 174.600 -0.118 0.000 1.023 38 S CA 1.020 59.129 58.200 -0.152 0.000 0.991 38 S CB 0.021 63.330 63.200 0.180 0.000 0.792 38 S HN 0.449 nan 8.310 nan 0.000 0.488 39 D N 2.000 122.325 120.400 -0.124 0.000 2.333 39 D HA 0.386 5.027 4.640 0.002 0.000 0.208 39 D C 0.945 177.184 176.300 -0.102 0.000 0.984 39 D CA 0.687 54.638 54.000 -0.082 0.000 0.873 39 D CB -0.223 40.542 40.800 -0.058 0.000 0.935 39 D HN 0.602 nan 8.370 nan 0.000 0.521 40 A N 0.489 123.212 122.820 -0.161 0.000 2.425 40 A HA 0.449 4.770 4.320 0.002 0.000 0.242 40 A C 1.528 179.053 177.584 -0.100 0.000 1.077 40 A CA 0.411 52.366 52.037 -0.136 0.000 0.781 40 A CB 0.562 19.458 19.000 -0.174 0.000 1.020 40 A HN 0.132 nan 8.150 nan 0.000 0.494 41 A N 0.988 123.767 122.820 -0.068 0.000 1.968 41 A HA -0.011 4.310 4.320 0.002 0.000 0.217 41 A C 2.408 179.976 177.584 -0.026 0.000 1.169 41 A CA 2.056 54.069 52.037 -0.040 0.000 0.638 41 A CB -1.082 17.898 19.000 -0.033 0.000 0.812 41 A HN 1.648 nan 8.150 nan 0.000 0.446 42 S N -1.560 114.119 115.700 -0.035 0.000 2.370 42 S HA -0.224 4.247 4.470 0.002 0.000 0.226 42 S C 0.969 175.593 174.600 0.040 0.000 1.033 42 S CA 1.353 59.548 58.200 -0.008 0.000 1.011 42 S CB -0.361 62.826 63.200 -0.022 0.000 0.852 42 S HN 0.564 nan 8.310 nan 0.000 0.457 43 Q N 0.136 119.970 119.800 0.056 0.000 2.494 43 Q HA -0.107 4.234 4.340 0.002 0.000 0.272 43 Q C -0.798 175.391 176.000 0.314 0.000 1.145 43 Q CA 0.904 56.828 55.803 0.203 0.000 0.943 43 Q CB -1.269 27.561 28.738 0.153 0.000 1.338 43 Q HN 0.633 nan 8.270 nan 0.000 0.492 44 R N -0.198 120.469 120.500 0.279 0.000 2.807 44 R HA 0.559 4.900 4.340 0.002 0.000 0.276 44 R C 0.228 176.753 176.300 0.375 0.000 0.979 44 R CA -1.278 54.976 56.100 0.257 0.000 0.928 44 R CB 0.849 31.215 30.300 0.111 0.000 1.191 44 R HN 0.185 nan 8.270 nan 0.000 0.471 45 M N 1.608 121.412 119.600 0.341 0.000 2.219 45 M HA 0.135 4.616 4.480 0.002 0.000 0.353 45 M C -0.537 175.944 176.300 0.303 0.000 1.304 45 M CA 1.006 56.526 55.300 0.366 0.000 1.115 45 M CB 0.385 33.160 32.600 0.292 0.000 1.664 45 M HN 0.390 nan 8.290 nan 0.000 0.459 46 E N 6.292 126.601 120.200 0.182 0.000 2.227 46 E HA 0.533 4.884 4.350 0.002 0.000 0.268 46 E C -2.552 174.036 176.600 -0.020 0.000 0.907 46 E CA -2.181 54.192 56.400 -0.044 0.000 0.786 46 E CB 1.343 30.996 29.700 -0.079 0.000 1.191 46 E HN 0.482 nan 8.360 nan 0.000 0.411 47 P HA 0.142 nan 4.420 nan 0.000 0.276 47 P C -0.290 176.940 177.300 -0.117 0.000 1.230 47 P CA -0.258 62.799 63.100 -0.071 0.000 0.776 47 P CB 0.989 32.562 31.700 -0.211 0.000 0.888 48 R N 1.061 121.485 120.500 -0.125 0.000 2.531 48 R HA 0.474 4.815 4.340 0.002 0.000 0.316 48 R C 0.183 176.391 176.300 -0.153 0.000 0.955 48 R CA -0.205 55.808 56.100 -0.145 0.000 1.120 48 R CB 0.867 31.066 30.300 -0.169 0.000 1.361 48 R HN 0.538 nan 8.270 nan 0.000 0.534 49 A N 1.048 123.735 122.820 -0.221 0.000 2.475 49 A HA 0.624 4.945 4.320 0.002 0.000 0.301 49 A C -2.203 175.220 177.584 -0.270 0.000 1.059 49 A CA -1.279 50.607 52.037 -0.252 0.000 0.710 49 A CB 1.900 20.636 19.000 -0.440 0.000 1.288 49 A HN -0.190 nan 8.150 nan 0.000 0.408 50 P HA -0.145 nan 4.420 nan 0.000 0.215 50 P C 1.354 178.654 177.300 -0.001 0.000 1.157 50 P CA 1.897 64.983 63.100 -0.022 0.000 0.868 50 P CB -0.162 31.574 31.700 0.060 0.000 0.788 51 W N -0.030 121.294 121.300 0.039 0.000 2.421 51 W HA -0.083 4.578 4.660 0.002 0.000 0.270 51 W C 1.502 178.062 176.519 0.067 0.000 1.233 51 W CA 0.277 57.648 57.345 0.043 0.000 1.226 51 W CB -1.488 27.983 29.460 0.018 0.000 1.121 51 W HN -0.156 nan 8.180 nan 0.000 0.579 52 I N 1.661 121.756 120.570 -0.791 0.000 2.928 52 I HA -0.105 4.066 4.170 0.002 0.000 0.266 52 I C 1.980 178.157 176.117 0.100 0.000 1.234 52 I CA 1.200 62.225 61.300 -0.458 0.000 1.483 52 I CB -0.465 37.227 38.000 -0.513 0.000 1.097 52 I HN 0.099 nan 8.210 nan 0.000 0.455 53 E N 0.043 120.305 120.200 0.103 0.000 2.472 53 E HA -0.238 4.113 4.350 0.002 0.000 0.200 53 E C 1.713 178.444 176.600 0.218 0.000 1.046 53 E CA 0.692 57.212 56.400 0.200 0.000 0.871 53 E CB -0.132 29.591 29.700 0.037 0.000 0.806 53 E HN 0.720 nan 8.360 nan 0.000 0.533 54 Q N 0.877 120.782 119.800 0.175 0.000 2.435 54 Q HA -0.004 4.338 4.340 0.002 0.000 0.207 54 Q C 0.250 176.348 176.000 0.163 0.000 0.956 54 Q CA 0.407 56.307 55.803 0.161 0.000 0.917 54 Q CB 0.166 28.996 28.738 0.154 0.000 0.997 54 Q HN 0.009 nan 8.270 nan 0.000 0.497 55 E N 1.581 121.871 120.200 0.149 0.000 2.383 55 E HA 0.222 4.573 4.350 0.002 0.000 0.264 55 E C 0.184 176.938 176.600 0.256 0.000 1.050 55 E CA 0.416 56.831 56.400 0.024 0.000 0.896 55 E CB 0.914 30.262 29.700 -0.588 0.000 0.982 55 E HN 0.367 nan 8.360 nan 0.000 0.424 56 G N 1.839 110.773 108.800 0.223 0.000 2.543 56 G HA2 0.215 4.176 3.960 0.002 0.000 0.290 56 G HA3 0.215 4.176 3.960 0.002 0.000 0.290 56 G C -1.664 173.477 174.900 0.402 0.000 1.310 56 G CA -0.946 44.327 45.100 0.287 0.000 1.025 56 G HN 0.275 nan 8.290 nan 0.000 0.502 57 P HA -0.060 nan 4.420 nan 0.000 0.216 57 P C 1.490 178.949 177.300 0.265 0.000 1.150 57 P CA 1.244 64.530 63.100 0.310 0.000 0.837 57 P CB 0.222 32.036 31.700 0.191 0.000 0.786 58 E N -1.591 118.734 120.200 0.209 0.000 2.058 58 E HA -0.237 4.114 4.350 0.002 0.000 0.194 58 E C 2.048 178.738 176.600 0.150 0.000 0.997 58 E CA 1.064 57.560 56.400 0.160 0.000 0.801 58 E CB -0.703 29.085 29.700 0.146 0.000 0.746 58 E HN 0.305 nan 8.360 nan 0.000 0.450 59 Y N 0.178 120.496 120.300 0.030 0.000 2.070 59 Y HA -0.279 4.272 4.550 0.002 0.000 0.280 59 Y C 1.835 177.615 175.900 -0.200 0.000 1.148 59 Y CA 1.876 59.901 58.100 -0.126 0.000 1.125 59 Y CB -0.505 37.805 38.460 -0.250 0.000 0.975 59 Y HN 0.059 nan 8.280 nan 0.000 0.492 60 W N 0.847 122.288 121.300 0.234 0.000 2.363 60 W HA -0.182 4.479 4.660 0.001 0.000 0.296 60 W C 2.164 178.676 176.519 -0.011 0.000 1.212 60 W CA 1.176 58.579 57.345 0.097 0.000 1.260 60 W CB -0.449 29.102 29.460 0.152 0.000 1.131 60 W HN 0.097 nan 8.180 nan 0.000 0.530 61 D N -0.599 119.917 120.400 0.194 0.000 2.117 61 D HA -0.116 4.525 4.640 0.002 0.000 0.197 61 D C 2.397 178.697 176.300 -0.000 0.000 0.987 61 D CA 1.831 55.889 54.000 0.096 0.000 0.829 61 D CB -1.064 39.791 40.800 0.090 0.000 0.961 61 D HN 0.212 nan 8.370 nan 0.000 0.460 62 G N 0.852 109.616 108.800 -0.060 0.000 2.404 62 G HA2 -0.204 3.757 3.960 0.002 0.000 0.215 62 G HA3 -0.204 3.757 3.960 0.002 0.000 0.215 62 G C 1.505 176.274 174.900 -0.218 0.000 1.174 62 G CA 0.360 45.383 45.100 -0.128 0.000 0.780 62 G HN 0.133 nan 8.290 nan 0.000 0.537 63 E N 0.563 120.551 120.200 -0.354 0.000 2.150 63 E HA -0.072 4.279 4.350 0.002 0.000 0.193 63 E C 2.714 179.177 176.600 -0.229 0.000 0.985 63 E CA 1.172 57.339 56.400 -0.388 0.000 0.814 63 E CB -0.613 28.729 29.700 -0.596 0.000 0.752 63 E HN 0.329 nan 8.360 nan 0.000 0.466 64 T N 0.993 115.475 114.554 -0.119 0.000 2.737 64 T HA -0.119 4.232 4.350 0.002 0.000 0.265 64 T C 1.982 176.579 174.700 -0.173 0.000 1.038 64 T CA 1.205 63.243 62.100 -0.103 0.000 1.144 64 T CB -0.059 68.826 68.868 0.027 0.000 0.866 64 T HN 0.117 nan 8.240 nan 0.000 0.434 65 R N 0.995 121.424 120.500 -0.119 0.000 2.081 65 R HA -0.036 4.305 4.340 0.002 0.000 0.235 65 R C 2.331 178.552 176.300 -0.132 0.000 1.131 65 R CA 1.285 57.322 56.100 -0.106 0.000 0.960 65 R CB -0.000 30.261 30.300 -0.065 0.000 0.856 65 R HN 0.318 nan 8.270 nan 0.000 0.436 66 K N -0.345 119.961 120.400 -0.157 0.000 2.057 66 K HA -0.094 4.228 4.320 0.002 0.000 0.206 66 K C 1.974 178.458 176.600 -0.194 0.000 1.050 66 K CA 1.279 57.481 56.287 -0.142 0.000 0.935 66 K CB -0.233 32.156 32.500 -0.186 0.000 0.715 66 K HN 0.055 nan 8.250 nan 0.000 0.439 67 V N 1.962 121.682 119.914 -0.324 0.000 2.515 67 V HA -0.231 3.890 4.120 0.002 0.000 0.250 67 V C 1.776 177.656 176.094 -0.356 0.000 1.058 67 V CA 1.728 63.807 62.300 -0.367 0.000 1.064 67 V CB -0.199 31.389 31.823 -0.392 0.000 0.675 67 V HN 0.262 nan 8.190 nan 0.000 0.461 68 K N -0.073 120.098 120.400 -0.381 0.000 2.062 68 K HA -0.020 4.301 4.320 0.002 0.000 0.205 68 K C 2.277 178.773 176.600 -0.173 0.000 1.051 68 K CA 1.283 57.397 56.287 -0.288 0.000 0.941 68 K CB -0.388 31.997 32.500 -0.192 0.000 0.719 68 K HN 0.526 nan 8.250 nan 0.000 0.440 69 A N 1.370 124.122 122.820 -0.114 0.000 1.877 69 A HA -0.214 4.107 4.320 0.002 0.000 0.216 69 A C 1.849 179.386 177.584 -0.078 0.000 1.186 69 A CA 1.396 53.386 52.037 -0.078 0.000 0.620 69 A CB -0.896 18.075 19.000 -0.049 0.000 0.822 69 A HN 0.334 nan 8.150 nan 0.000 0.443 70 H N 0.170 119.115 119.070 -0.209 0.000 2.353 70 H HA -0.152 4.405 4.556 0.001 0.000 0.298 70 H C 2.735 177.866 175.328 -0.329 0.000 1.103 70 H CA 1.890 57.829 56.048 -0.182 0.000 1.293 70 H CB 0.009 29.692 29.762 -0.132 0.000 1.372 70 H HN 0.727 nan 8.280 nan 0.000 0.501 71 S N 0.453 115.794 115.700 -0.598 0.000 2.383 71 S HA -0.192 4.280 4.470 0.002 0.000 0.227 71 S C 2.145 176.523 174.600 -0.370 0.000 1.026 71 S CA 1.349 58.905 58.200 -1.072 0.000 0.981 71 S CB -0.106 62.647 63.200 -0.746 0.000 0.818 71 S HN 0.266 nan 8.310 nan 0.000 0.472 72 Q N 1.591 121.266 119.800 -0.208 0.000 2.079 72 Q HA -0.014 4.328 4.340 0.002 0.000 0.200 72 Q C 2.106 178.051 176.000 -0.091 0.000 0.974 72 Q CA 2.315 58.052 55.803 -0.109 0.000 0.840 72 Q CB -1.217 27.470 28.738 -0.086 0.000 0.898 72 Q HN 0.627 nan 8.270 nan 0.000 0.430 73 T N -0.448 114.032 114.554 -0.123 0.000 2.746 73 T HA -0.133 4.218 4.350 0.002 0.000 0.267 73 T C 1.200 175.815 174.700 -0.141 0.000 1.039 73 T CA 1.680 63.688 62.100 -0.153 0.000 1.142 73 T CB -0.382 68.338 68.868 -0.247 0.000 0.866 73 T HN 0.485 nan 8.240 nan 0.000 0.444 74 H N 0.390 119.428 119.070 -0.053 0.000 2.423 74 H HA 0.137 4.694 4.556 0.002 0.000 0.297 74 H C 2.466 177.830 175.328 0.059 0.000 1.075 74 H CA 1.127 57.215 56.048 0.066 0.000 1.342 74 H CB -0.013 29.848 29.762 0.166 0.000 1.395 74 H HN 0.148 nan 8.280 nan 0.000 0.530 75 R N 0.538 121.104 120.500 0.111 0.000 2.096 75 R HA -0.114 4.227 4.340 0.002 0.000 0.235 75 R C 1.720 178.043 176.300 0.038 0.000 1.127 75 R CA 1.245 57.392 56.100 0.078 0.000 0.968 75 R CB -0.174 30.148 30.300 0.038 0.000 0.861 75 R HN 0.171 nan 8.270 nan 0.000 0.440 76 V N 1.351 121.265 119.914 -0.001 0.000 2.323 76 V HA -0.207 3.914 4.120 0.002 0.000 0.244 76 V C 1.627 177.690 176.094 -0.051 0.000 1.041 76 V CA 1.995 64.275 62.300 -0.033 0.000 1.025 76 V CB -0.476 31.316 31.823 -0.052 0.000 0.656 76 V HN 0.344 nan 8.190 nan 0.000 0.451 77 D N 0.304 120.682 120.400 -0.037 0.000 2.158 77 D HA -0.177 4.464 4.640 0.002 0.000 0.197 77 D C 2.113 178.373 176.300 -0.066 0.000 0.995 77 D CA 1.236 55.202 54.000 -0.057 0.000 0.846 77 D CB -0.334 40.492 40.800 0.044 0.000 0.941 77 D HN 0.337 nan 8.370 nan 0.000 0.456 78 L N 0.308 121.549 121.223 0.031 0.000 2.042 78 L HA -0.123 4.219 4.340 0.002 0.000 0.210 78 L C 2.529 179.390 176.870 -0.016 0.000 1.076 78 L CA 1.518 56.397 54.840 0.064 0.000 0.749 78 L CB -0.601 41.540 42.059 0.138 0.000 0.893 78 L HN 0.116 nan 8.230 nan 0.000 0.432 79 G N -1.279 107.493 108.800 -0.046 0.000 2.394 79 G HA2 -0.177 3.784 3.960 0.002 0.000 0.215 79 G HA3 -0.177 3.784 3.960 0.002 0.000 0.215 79 G C 1.560 176.353 174.900 -0.178 0.000 1.165 79 G CA 0.999 46.053 45.100 -0.077 0.000 0.784 79 G HN 0.265 nan 8.290 nan 0.000 0.535 80 T N 1.669 116.066 114.554 -0.261 0.000 2.674 80 T HA -0.071 4.280 4.350 0.002 0.000 0.265 80 T C 2.427 176.682 174.700 -0.741 0.000 1.039 80 T CA 0.998 62.794 62.100 -0.506 0.000 1.150 80 T CB -0.278 68.266 68.868 -0.539 0.000 0.864 80 T HN 0.122 nan 8.240 nan 0.000 0.427 81 L N 0.543 121.424 121.223 -0.570 0.000 2.046 81 L HA -0.101 4.240 4.340 0.002 0.000 0.208 81 L C 2.885 179.629 176.870 -0.211 0.000 1.077 81 L CA 1.375 55.909 54.840 -0.509 0.000 0.747 81 L CB -0.502 41.051 42.059 -0.843 0.000 0.896 81 L HN 0.188 nan 8.230 nan 0.000 0.432 82 R N 0.262 120.667 120.500 -0.159 0.000 2.105 82 R HA -0.160 4.181 4.340 0.002 0.000 0.239 82 R C 2.208 178.495 176.300 -0.022 0.000 1.135 82 R CA 1.598 57.671 56.100 -0.045 0.000 0.967 82 R CB -0.478 29.791 30.300 -0.052 0.000 0.861 82 R HN 0.388 nan 8.270 nan 0.000 0.442 83 G N -0.343 108.385 108.800 -0.120 0.000 2.402 83 G HA2 -0.250 3.711 3.960 0.002 0.000 0.216 83 G HA3 -0.250 3.711 3.960 0.002 0.000 0.216 83 G C 0.893 175.786 174.900 -0.012 0.000 1.162 83 G CA 0.584 45.630 45.100 -0.090 0.000 0.777 83 G HN 0.310 nan 8.290 nan 0.000 0.539 84 Y N -0.176 120.041 120.300 -0.137 0.000 2.224 84 Y HA -0.018 4.533 4.550 0.002 0.000 0.289 84 Y C 2.215 177.935 175.900 -0.299 0.000 1.146 84 Y CA 0.193 58.136 58.100 -0.261 0.000 1.182 84 Y CB -0.798 37.409 38.460 -0.421 0.000 0.983 84 Y HN 0.294 nan 8.280 nan 0.000 0.524 85 Y N -0.233 120.144 120.300 0.128 0.000 2.466 85 Y HA 0.091 4.642 4.550 0.002 0.000 0.272 85 Y C 0.883 176.824 175.900 0.068 0.000 1.169 85 Y CA -0.061 58.101 58.100 0.104 0.000 1.285 85 Y CB -0.691 37.853 38.460 0.139 0.000 1.078 85 Y HN 0.191 nan 8.280 nan 0.000 0.523 86 N N 1.632 120.421 118.700 0.149 0.000 2.696 86 N HA -0.240 4.501 4.740 0.002 0.000 0.256 86 N C -0.621 174.955 175.510 0.109 0.000 1.031 86 N CA -0.072 53.037 53.050 0.098 0.000 0.730 86 N CB -0.460 38.075 38.487 0.081 0.000 0.894 86 N HN 0.514 nan 8.380 nan 0.000 0.544 87 Q N -0.129 119.731 119.800 0.100 0.000 2.252 87 Q HA 0.384 4.725 4.340 0.002 0.000 0.256 87 Q C 0.139 176.187 176.000 0.080 0.000 1.020 87 Q CA -0.627 55.230 55.803 0.089 0.000 0.913 87 Q CB 1.216 29.974 28.738 0.035 0.000 1.286 87 Q HN 0.487 nan 8.270 nan 0.000 0.480 88 S N 0.164 115.937 115.700 0.122 0.000 2.642 88 S HA -0.128 4.343 4.470 0.002 0.000 0.308 88 S C 0.694 175.362 174.600 0.113 0.000 1.255 88 S CA 0.045 58.321 58.200 0.127 0.000 1.057 88 S CB 0.644 63.953 63.200 0.183 0.000 0.785 88 S HN 0.790 nan 8.310 nan 0.000 0.500 89 E N 3.249 123.496 120.200 0.079 0.000 2.158 89 E HA 0.084 4.435 4.350 0.002 0.000 0.191 89 E C 1.413 178.058 176.600 0.074 0.000 0.982 89 E CA 1.221 57.660 56.400 0.065 0.000 0.823 89 E CB -0.358 29.368 29.700 0.044 0.000 0.766 89 E HN 0.893 nan 8.360 nan 0.000 0.468 90 A N 0.041 122.904 122.820 0.071 0.000 2.545 90 A HA 0.559 4.880 4.320 0.002 0.000 0.277 90 A C 0.696 178.316 177.584 0.060 0.000 1.301 90 A CA 0.106 52.178 52.037 0.059 0.000 0.935 90 A CB -0.035 18.989 19.000 0.039 0.000 1.093 90 A HN 0.194 nan 8.150 nan 0.000 0.519 91 G N -0.606 108.254 108.800 0.100 0.000 2.400 91 G HA2 0.442 4.403 3.960 0.002 0.000 0.333 91 G HA3 0.442 4.403 3.960 0.002 0.000 0.333 91 G C -0.265 174.656 174.900 0.035 0.000 1.143 91 G CA -0.212 44.920 45.100 0.053 0.000 0.914 91 G HN 0.191 nan 8.290 nan 0.000 0.480 92 S N 0.793 116.416 115.700 -0.128 0.000 2.499 92 S HA 0.420 4.891 4.470 0.002 0.000 0.275 92 S C -0.286 174.091 174.600 -0.372 0.000 1.257 92 S CA -0.620 57.502 58.200 -0.129 0.000 1.050 92 S CB -0.075 63.065 63.200 -0.099 0.000 0.937 92 S HN 0.564 nan 8.310 nan 0.000 0.490 93 H N 2.233 121.307 119.070 0.005 0.000 2.834 93 H HA 0.474 5.031 4.556 0.002 0.000 0.369 93 H C -0.593 174.732 175.328 -0.004 0.000 1.174 93 H CA -0.650 55.374 56.048 -0.041 0.000 1.165 93 H CB 2.047 31.817 29.762 0.014 0.000 1.820 93 H HN 0.488 nan 8.280 nan 0.000 0.558 94 T N 1.700 116.282 114.554 0.046 0.000 2.861 94 T HA 0.379 4.730 4.350 0.002 0.000 0.287 94 T C -0.385 174.393 174.700 0.130 0.000 1.003 94 T CA -0.629 61.508 62.100 0.062 0.000 0.977 94 T CB 1.759 70.618 68.868 -0.015 0.000 0.996 94 T HN 0.175 nan 8.240 nan 0.000 0.448 95 V N 3.393 123.406 119.914 0.164 0.000 2.487 95 V HA 0.500 4.621 4.120 0.002 0.000 0.298 95 V C -0.531 175.575 176.094 0.020 0.000 1.028 95 V CA -0.725 61.659 62.300 0.139 0.000 0.860 95 V CB 1.847 33.812 31.823 0.236 0.000 0.991 95 V HN 0.827 nan 8.190 nan 0.000 0.427 96 Q N 3.406 123.151 119.800 -0.092 0.000 2.394 96 Q HA 0.716 5.057 4.340 0.002 0.000 0.273 96 Q C -0.794 175.132 176.000 -0.123 0.000 1.089 96 Q CA -0.750 55.024 55.803 -0.050 0.000 0.812 96 Q CB 3.227 31.973 28.738 0.013 0.000 1.353 96 Q HN 0.641 nan 8.270 nan 0.000 0.438 97 R N 2.238 122.786 120.500 0.080 0.000 2.651 97 R HA 0.586 4.927 4.340 0.002 0.000 0.278 97 R C -1.806 174.656 176.300 0.271 0.000 1.010 97 R CA -0.581 55.632 56.100 0.188 0.000 0.896 97 R CB 1.728 32.258 30.300 0.383 0.000 1.211 97 R HN 0.610 nan 8.270 nan 0.000 0.456 98 M N 4.857 124.558 119.600 0.168 0.000 2.386 98 M HA 0.382 4.863 4.480 0.002 0.000 0.293 98 M C -2.100 174.285 176.300 0.141 0.000 1.120 98 M CA -0.610 54.695 55.300 0.008 0.000 0.909 98 M CB 1.921 34.477 32.600 -0.072 0.000 1.661 98 M HN 0.708 nan 8.290 nan 0.000 0.452 99 Y N 1.266 121.666 120.300 0.167 0.000 2.638 99 Y HA 0.926 5.477 4.550 0.002 0.000 0.335 99 Y C -0.510 175.595 175.900 0.343 0.000 1.155 99 Y CA -0.450 57.852 58.100 0.337 0.000 1.046 99 Y CB 0.993 39.757 38.460 0.507 0.000 1.303 99 Y HN 1.015 nan 8.280 nan 0.000 0.460 100 G N -0.629 108.597 108.800 0.710 0.000 2.343 100 G HA2 0.469 4.430 3.960 0.002 0.000 0.289 100 G HA3 0.469 4.430 3.960 0.002 0.000 0.289 100 G C -1.543 173.677 174.900 0.533 0.000 1.295 100 G CA -0.427 45.015 45.100 0.569 0.000 0.869 100 G HN 1.742 nan 8.290 nan 0.000 0.522 101 c N -1.116 117.727 118.600 0.405 0.000 3.090 101 c HA 0.913 5.485 4.570 0.002 0.000 0.305 101 c C -1.382 172.852 174.090 0.240 0.000 1.292 101 c CA -1.191 55.342 56.329 0.340 0.000 1.482 101 c CB 1.730 44.435 42.510 0.325 0.000 1.897 101 c HN 0.764 nan 8.230 nan 0.000 0.469 102 D N 0.947 121.418 120.400 0.120 0.000 2.350 102 D HA 0.686 5.327 4.640 0.002 0.000 0.245 102 D C -0.290 175.977 176.300 -0.056 0.000 1.036 102 D CA -0.064 53.964 54.000 0.047 0.000 0.848 102 D CB 2.133 42.955 40.800 0.036 0.000 1.307 102 D HN 0.992 nan 8.370 nan 0.000 0.469 103 V N -1.219 118.695 119.914 0.001 0.000 2.914 103 V HA 0.975 5.096 4.120 0.002 0.000 0.314 103 V C 0.496 176.614 176.094 0.040 0.000 1.084 103 V CA -0.735 61.581 62.300 0.026 0.000 0.963 103 V CB 1.598 33.466 31.823 0.075 0.000 1.025 103 V HN 0.493 nan 8.190 nan 0.000 0.432 104 G N 1.245 110.087 108.800 0.070 0.000 2.508 104 G HA2 0.405 4.366 3.960 0.002 0.000 0.278 104 G HA3 0.405 4.366 3.960 0.002 0.000 0.278 104 G C 0.803 175.803 174.900 0.167 0.000 1.389 104 G CA 0.149 45.291 45.100 0.069 0.000 1.050 104 G HN 1.013 nan 8.290 nan 0.000 0.522 105 S N 0.425 116.203 115.700 0.130 0.000 2.399 105 S HA -0.136 4.335 4.470 0.002 0.000 0.231 105 S C 1.802 176.573 174.600 0.286 0.000 1.022 105 S CA 1.700 60.013 58.200 0.188 0.000 0.983 105 S CB -0.210 63.040 63.200 0.083 0.000 0.803 105 S HN 0.782 nan 8.310 nan 0.000 0.480 106 D N -1.298 119.221 120.400 0.198 0.000 2.340 106 D HA -0.077 4.564 4.640 0.002 0.000 0.220 106 D C -0.218 176.229 176.300 0.245 0.000 1.039 106 D CA -0.083 53.986 54.000 0.115 0.000 0.866 106 D CB -0.482 40.351 40.800 0.055 0.000 0.913 106 D HN 0.411 nan 8.370 nan 0.000 0.523 107 W N 0.406 121.747 121.300 0.069 0.000 2.829 107 W HA -0.222 4.439 4.660 0.002 0.000 0.293 107 W C -0.223 176.335 176.519 0.065 0.000 1.133 107 W CA -0.608 56.781 57.345 0.073 0.000 0.572 107 W CB -2.546 26.936 29.460 0.037 0.000 2.175 107 W HN 0.053 nan 8.180 nan 0.000 1.311 108 R N 0.399 121.051 120.500 0.253 0.000 2.404 108 R HA 0.408 4.749 4.340 0.002 0.000 0.291 108 R C 0.343 176.752 176.300 0.182 0.000 1.025 108 R CA -1.140 55.076 56.100 0.194 0.000 0.991 108 R CB 0.488 30.873 30.300 0.142 0.000 1.053 108 R HN -0.131 nan 8.270 nan 0.000 0.479 109 F N 3.098 123.083 119.950 0.058 0.000 2.604 109 F HA -0.138 4.390 4.527 0.002 0.000 0.393 109 F C 0.408 176.226 175.800 0.029 0.000 1.043 109 F CA 0.732 58.754 58.000 0.037 0.000 1.227 109 F CB 0.393 39.404 39.000 0.019 0.000 1.016 109 F HN 0.464 nan 8.300 nan 0.000 0.556 110 L N 4.996 125.799 121.223 -0.701 0.000 2.435 110 L HA 0.239 4.580 4.340 0.002 0.000 0.195 110 L C 0.456 176.799 176.870 -0.878 0.000 1.072 110 L CA -0.000 54.505 54.840 -0.558 0.000 0.833 110 L CB -0.094 41.802 42.059 -0.271 0.000 1.081 110 L HN 0.652 nan 8.230 nan 0.000 0.485 111 R N -0.165 119.669 120.500 -1.110 0.000 2.728 111 R HA 0.547 4.888 4.340 0.002 0.000 0.274 111 R C -1.276 174.705 176.300 -0.531 0.000 1.030 111 R CA -0.264 55.352 56.100 -0.806 0.000 0.876 111 R CB 1.020 31.044 30.300 -0.460 0.000 1.259 111 R HN -0.048 nan 8.270 nan 0.000 0.468 112 G N -0.144 108.506 108.800 -0.250 0.000 2.658 112 G HA2 0.752 4.713 3.960 0.002 0.000 0.292 112 G HA3 0.752 4.713 3.960 0.002 0.000 0.292 112 G C -1.882 172.808 174.900 -0.350 0.000 1.320 112 G CA -0.679 44.407 45.100 -0.024 0.000 0.933 112 G HN 0.362 nan 8.290 nan 0.000 0.476 113 Y N -0.796 119.659 120.300 0.258 0.000 2.544 113 Y HA 0.593 5.144 4.550 0.002 0.000 0.342 113 Y C -0.488 175.643 175.900 0.385 0.000 1.062 113 Y CA -0.968 57.287 58.100 0.259 0.000 1.023 113 Y CB 2.765 41.348 38.460 0.205 0.000 1.308 113 Y HN 0.657 nan 8.280 nan 0.000 0.457 114 H N 2.657 121.993 119.070 0.443 0.000 3.287 114 H HA 0.342 4.899 4.556 0.002 0.000 0.329 114 H C -1.883 173.747 175.328 0.504 0.000 1.130 114 H CA -0.413 55.917 56.048 0.471 0.000 1.593 114 H CB 1.067 31.056 29.762 0.378 0.000 1.916 114 H HN 0.950 nan 8.280 nan 0.000 0.503 115 Q N 3.345 123.275 119.800 0.216 0.000 2.413 115 Q HA 0.369 4.710 4.340 0.002 0.000 0.276 115 Q C -1.623 174.575 176.000 0.330 0.000 1.099 115 Q CA -1.096 54.908 55.803 0.336 0.000 0.814 115 Q CB 3.489 32.407 28.738 0.300 0.000 1.379 115 Q HN 0.488 nan 8.270 nan 0.000 0.436 116 Y N -0.009 120.482 120.300 0.319 0.000 2.492 116 Y HA 0.705 5.256 4.550 0.001 0.000 0.346 116 Y C -1.608 174.500 175.900 0.347 0.000 0.997 116 Y CA -0.591 57.715 58.100 0.344 0.000 1.025 116 Y CB 1.913 40.650 38.460 0.462 0.000 1.263 116 Y HN 0.743 nan 8.280 nan 0.000 0.454 117 A N 4.138 127.075 122.820 0.195 0.000 2.435 117 A HA 0.684 5.005 4.320 0.002 0.000 0.304 117 A C -2.592 175.143 177.584 0.251 0.000 1.064 117 A CA -0.596 51.606 52.037 0.275 0.000 0.727 117 A CB 1.246 20.345 19.000 0.164 0.000 1.284 117 A HN 0.668 nan 8.150 nan 0.000 0.415 118 Y N 1.147 121.544 120.300 0.162 0.000 2.361 118 Y HA 0.434 4.985 4.550 0.002 0.000 0.337 118 Y C -0.247 175.695 175.900 0.069 0.000 0.965 118 Y CA -0.994 57.158 58.100 0.086 0.000 1.091 118 Y CB 1.228 39.729 38.460 0.068 0.000 1.182 118 Y HN 0.886 nan 8.280 nan 0.000 0.450 119 D N 4.435 124.633 120.400 -0.338 0.000 2.737 119 D HA -0.192 4.449 4.640 0.002 0.000 0.233 119 D C 1.170 177.402 176.300 -0.112 0.000 1.155 119 D CA 1.986 55.807 54.000 -0.298 0.000 0.667 119 D CB -1.145 39.377 40.800 -0.464 0.000 1.060 119 D HN 1.273 nan 8.370 nan 0.000 0.427 120 G N -0.993 107.788 108.800 -0.033 0.000 2.148 120 G HA2 -0.360 3.601 3.960 0.002 0.000 0.254 120 G HA3 -0.360 3.601 3.960 0.002 0.000 0.254 120 G C 0.286 175.212 174.900 0.043 0.000 0.981 120 G CA 0.830 45.933 45.100 0.005 0.000 0.670 120 G HN 0.575 nan 8.290 nan 0.000 0.528 121 K N 0.833 121.282 120.400 0.082 0.000 2.316 121 K HA 0.545 4.866 4.320 0.002 0.000 0.251 121 K C -0.388 176.335 176.600 0.205 0.000 0.934 121 K CA -0.985 55.374 56.287 0.120 0.000 0.802 121 K CB 0.964 33.526 32.500 0.104 0.000 1.171 121 K HN -0.027 nan 8.250 nan 0.000 0.426 122 D N 2.808 123.327 120.400 0.198 0.000 2.533 122 D HA -0.059 4.582 4.640 0.002 0.000 0.236 122 D C -0.037 176.459 176.300 0.327 0.000 1.137 122 D CA 0.627 54.778 54.000 0.252 0.000 0.867 122 D CB 0.423 41.339 40.800 0.193 0.000 1.170 122 D HN 0.538 nan 8.370 nan 0.000 0.474 123 Y N 3.102 123.561 120.300 0.266 0.000 2.439 123 Y HA 0.364 4.915 4.550 0.002 0.000 0.281 123 Y C 0.274 176.269 175.900 0.158 0.000 1.145 123 Y CA 0.146 58.400 58.100 0.255 0.000 1.252 123 Y CB 0.712 39.407 38.460 0.391 0.000 1.271 123 Y HN 0.413 nan 8.280 nan 0.000 0.516 124 I N 0.650 121.398 120.570 0.297 0.000 2.775 124 I HA 0.631 4.802 4.170 0.002 0.000 0.295 124 I C -1.857 174.545 176.117 0.475 0.000 1.287 124 I CA -0.860 60.541 61.300 0.168 0.000 1.029 124 I CB 1.991 39.882 38.000 -0.183 0.000 1.282 124 I HN 0.184 nan 8.210 nan 0.000 0.426 125 A N 5.903 129.048 122.820 0.542 0.000 2.594 125 A HA 0.689 5.011 4.320 0.002 0.000 0.295 125 A C -2.057 175.894 177.584 0.612 0.000 1.071 125 A CA -0.521 51.890 52.037 0.624 0.000 0.685 125 A CB 1.669 20.915 19.000 0.410 0.000 1.285 125 A HN 0.569 nan 8.150 nan 0.000 0.405 126 L N 1.445 122.911 121.223 0.406 0.000 2.380 126 L HA 0.354 4.695 4.340 0.002 0.000 0.273 126 L C 0.643 177.528 176.870 0.026 0.000 1.138 126 L CA 0.315 55.102 54.840 -0.090 0.000 0.832 126 L CB 0.361 42.287 42.059 -0.222 0.000 1.124 126 L HN 0.740 nan 8.230 nan 0.000 0.454 127 K N 2.622 122.996 120.400 -0.043 0.000 2.187 127 K HA -0.025 4.296 4.320 0.002 0.000 0.247 127 K C 1.007 177.601 176.600 -0.011 0.000 1.019 127 K CA 0.057 56.349 56.287 0.008 0.000 0.893 127 K CB 0.391 32.891 32.500 -0.001 0.000 1.025 127 K HN 0.697 nan 8.250 nan 0.000 0.500 128 E N 1.179 121.380 120.200 0.001 0.000 2.147 128 E HA -0.271 4.080 4.350 0.002 0.000 0.199 128 E C 0.772 177.339 176.600 -0.057 0.000 1.005 128 E CA 2.183 58.563 56.400 -0.032 0.000 0.810 128 E CB 0.073 29.766 29.700 -0.012 0.000 0.736 128 E HN 0.599 nan 8.360 nan 0.000 0.460 129 D N -0.644 119.735 120.400 -0.035 0.000 2.340 129 D HA -0.037 4.604 4.640 0.002 0.000 0.217 129 D C 1.091 177.376 176.300 -0.025 0.000 1.081 129 D CA 0.077 54.066 54.000 -0.018 0.000 0.842 129 D CB -0.152 40.643 40.800 -0.008 0.000 0.934 129 D HN 0.423 nan 8.370 nan 0.000 0.511 130 L N -1.403 119.781 121.223 -0.064 0.000 4.884 130 L HA -0.321 4.020 4.340 0.002 0.000 0.430 130 L C 1.192 177.963 176.870 -0.165 0.000 1.087 130 L CA 0.891 55.663 54.840 -0.115 0.000 1.033 130 L CB -1.515 40.513 42.059 -0.052 0.000 2.030 130 L HN 0.183 nan 8.230 nan 0.000 0.762 131 R N 0.227 120.653 120.500 -0.123 0.000 2.317 131 R HA 0.170 4.511 4.340 0.002 0.000 0.208 131 R C 0.731 176.948 176.300 -0.138 0.000 0.914 131 R CA 0.807 56.841 56.100 -0.110 0.000 1.060 131 R CB 0.447 30.715 30.300 -0.053 0.000 1.015 131 R HN 0.586 nan 8.270 nan 0.000 0.498 132 S N -1.681 113.893 115.700 -0.210 0.000 2.611 132 S HA 0.399 4.870 4.470 0.002 0.000 0.268 132 S C -1.634 172.812 174.600 -0.257 0.000 1.156 132 S CA -1.217 56.874 58.200 -0.181 0.000 0.817 132 S CB 0.864 64.045 63.200 -0.032 0.000 1.122 132 S HN 0.214 nan 8.310 nan 0.000 0.466 133 W N 0.508 121.835 121.300 0.045 0.000 2.578 133 W HA 0.663 5.324 4.660 0.002 0.000 0.346 133 W C -0.311 176.220 176.519 0.020 0.000 1.075 133 W CA -0.467 56.910 57.345 0.054 0.000 1.233 133 W CB 2.086 31.568 29.460 0.036 0.000 1.358 133 W HN 0.638 nan 8.180 nan 0.000 0.574 134 T N 2.286 117.040 114.554 0.334 0.000 2.786 134 T HA 0.649 5.000 4.350 0.002 0.000 0.283 134 T C -0.645 174.123 174.700 0.115 0.000 0.992 134 T CA -0.515 61.689 62.100 0.174 0.000 0.954 134 T CB 0.931 69.892 68.868 0.155 0.000 0.934 134 T HN 0.476 nan 8.240 nan 0.000 0.440 135 A N 2.056 124.874 122.820 -0.003 0.000 2.304 135 A HA 0.799 5.120 4.320 0.002 0.000 0.314 135 A C 1.211 178.721 177.584 -0.123 0.000 1.187 135 A CA -0.537 51.411 52.037 -0.148 0.000 0.810 135 A CB 0.761 19.601 19.000 -0.266 0.000 1.183 135 A HN 0.924 nan 8.150 nan 0.000 0.487 136 A N 2.453 125.191 122.820 -0.135 0.000 1.851 136 A HA 0.127 4.448 4.320 0.002 0.000 0.216 136 A C 0.923 178.476 177.584 -0.052 0.000 1.195 136 A CA 2.303 54.308 52.037 -0.053 0.000 0.622 136 A CB -0.460 18.544 19.000 0.007 0.000 0.831 136 A HN 0.941 nan 8.150 nan 0.000 0.444 137 D N -4.356 115.981 120.400 -0.105 0.000 2.837 137 D HA 0.314 4.955 4.640 0.002 0.000 0.294 137 D C 0.764 176.969 176.300 -0.160 0.000 1.158 137 D CA -0.341 53.617 54.000 -0.070 0.000 1.073 137 D CB 0.003 40.829 40.800 0.043 0.000 1.419 137 D HN 0.016 nan 8.370 nan 0.000 0.584 138 M N -0.143 119.374 119.600 -0.137 0.000 2.159 138 M HA -0.064 4.417 4.480 0.002 0.000 0.263 138 M C 1.740 177.846 176.300 -0.323 0.000 1.063 138 M CA 2.036 57.223 55.300 -0.189 0.000 1.110 138 M CB -0.226 32.288 32.600 -0.143 0.000 1.374 138 M HN 0.570 nan 8.290 nan 0.000 0.411 139 A N 0.223 122.814 122.820 -0.382 0.000 1.858 139 A HA -0.075 4.246 4.320 0.002 0.000 0.216 139 A C 2.265 179.525 177.584 -0.539 0.000 1.190 139 A CA 1.909 53.611 52.037 -0.558 0.000 0.617 139 A CB -1.216 17.415 19.000 -0.616 0.000 0.827 139 A HN 0.622 nan 8.150 nan 0.000 0.443 140 A N -1.418 121.039 122.820 -0.604 0.000 2.019 140 A HA -0.150 4.171 4.320 0.002 0.000 0.219 140 A C 2.066 179.254 177.584 -0.659 0.000 1.164 140 A CA 1.523 52.998 52.037 -0.937 0.000 0.644 140 A CB -0.406 17.927 19.000 -1.112 0.000 0.805 140 A HN 0.518 nan 8.150 nan 0.000 0.449 141 Q N -0.511 118.997 119.800 -0.486 0.000 2.167 141 Q HA -0.107 4.234 4.340 0.002 0.000 0.202 141 Q C 2.079 177.834 176.000 -0.409 0.000 0.970 141 Q CA 1.914 57.459 55.803 -0.430 0.000 0.855 141 Q CB -0.705 27.896 28.738 -0.227 0.000 0.911 141 Q HN 0.690 nan 8.270 nan 0.000 0.438 142 T N 0.466 114.772 114.554 -0.414 0.000 2.777 142 T HA -0.081 4.270 4.350 0.002 0.000 0.266 142 T C 1.904 176.357 174.700 -0.413 0.000 1.040 142 T CA 1.669 63.539 62.100 -0.383 0.000 1.141 142 T CB -0.239 68.222 68.868 -0.679 0.000 0.868 142 T HN 0.291 nan 8.240 nan 0.000 0.444 143 T N 1.765 115.986 114.554 -0.554 0.000 2.737 143 T HA -0.067 4.284 4.350 0.002 0.000 0.265 143 T C 1.968 176.090 174.700 -0.963 0.000 1.038 143 T CA 1.216 62.869 62.100 -0.745 0.000 1.144 143 T CB -0.187 68.180 68.868 -0.835 0.000 0.866 143 T HN 0.395 nan 8.240 nan 0.000 0.434 144 K N 0.268 120.135 120.400 -0.888 0.000 2.044 144 K HA -0.227 4.095 4.320 0.002 0.000 0.210 144 K C 2.091 178.356 176.600 -0.557 0.000 1.049 144 K CA 1.861 57.650 56.287 -0.830 0.000 0.927 144 K CB -0.237 31.831 32.500 -0.720 0.000 0.713 144 K HN 0.531 nan 8.250 nan 0.000 0.443 145 H N -0.004 118.891 119.070 -0.291 0.000 2.387 145 H HA -0.049 4.508 4.556 0.002 0.000 0.299 145 H C 1.981 177.234 175.328 -0.126 0.000 1.090 145 H CA 1.813 57.758 56.048 -0.172 0.000 1.332 145 H CB 0.156 29.827 29.762 -0.152 0.000 1.386 145 H HN 0.226 nan 8.280 nan 0.000 0.516 146 K N -0.238 120.127 120.400 -0.058 0.000 2.057 146 K HA -0.158 4.163 4.320 0.002 0.000 0.206 146 K C 1.609 178.292 176.600 0.139 0.000 1.050 146 K CA 1.169 57.470 56.287 0.023 0.000 0.935 146 K CB -0.064 32.449 32.500 0.023 0.000 0.715 146 K HN 0.310 nan 8.250 nan 0.000 0.439 147 W N 2.327 123.489 121.300 -0.229 0.000 2.402 147 W HA -0.113 4.548 4.660 0.002 0.000 0.286 147 W C 2.013 178.462 176.519 -0.117 0.000 1.221 147 W CA 1.034 58.238 57.345 -0.235 0.000 1.257 147 W CB -0.486 28.661 29.460 -0.522 0.000 1.120 147 W HN 0.285 nan 8.180 nan 0.000 0.551 148 E N -0.605 119.648 120.200 0.089 0.000 2.158 148 E HA -0.016 4.335 4.350 0.002 0.000 0.191 148 E C 2.136 178.648 176.600 -0.147 0.000 0.982 148 E CA 1.234 57.659 56.400 0.040 0.000 0.823 148 E CB -0.725 29.022 29.700 0.079 0.000 0.766 148 E HN 0.064 nan 8.360 nan 0.000 0.468 149 A N 1.672 124.449 122.820 -0.071 0.000 1.969 149 A HA 0.154 4.475 4.320 0.002 0.000 0.218 149 A C 2.330 179.875 177.584 -0.065 0.000 1.169 149 A CA 1.300 53.286 52.037 -0.085 0.000 0.635 149 A CB -0.332 18.664 19.000 -0.007 0.000 0.810 149 A HN 0.368 nan 8.150 nan 0.000 0.445 150 A N -2.085 120.727 122.820 -0.013 0.000 2.275 150 A HA 0.260 4.582 4.320 0.002 0.000 0.212 150 A C 0.570 178.227 177.584 0.123 0.000 1.201 150 A CA 0.272 52.344 52.037 0.058 0.000 0.843 150 A CB -0.538 18.476 19.000 0.024 0.000 0.873 150 A HN 0.585 nan 8.150 nan 0.000 0.492 151 H N -1.439 117.666 119.070 0.058 0.000 2.770 151 H HA -0.140 4.417 4.556 0.002 0.000 0.309 151 H C 1.148 176.500 175.328 0.039 0.000 1.206 151 H CA 0.544 56.628 56.048 0.060 0.000 1.147 151 H CB -1.934 27.844 29.762 0.026 0.000 1.422 151 H HN 0.301 nan 8.280 nan 0.000 0.420 152 V N -0.082 119.898 119.914 0.111 0.000 2.343 152 V HA -0.278 3.843 4.120 0.002 0.000 0.247 152 V C 2.654 178.797 176.094 0.081 0.000 1.051 152 V CA 2.087 64.392 62.300 0.009 0.000 1.036 152 V CB -0.605 31.088 31.823 -0.217 0.000 0.654 152 V HN 0.710 nan 8.190 nan 0.000 0.451 153 A N -0.162 122.793 122.820 0.226 0.000 1.883 153 A HA -0.283 4.038 4.320 0.002 0.000 0.217 153 A C 2.180 179.731 177.584 -0.056 0.000 1.186 153 A CA 2.128 54.140 52.037 -0.042 0.000 0.624 153 A CB -0.509 18.379 19.000 -0.188 0.000 0.822 153 A HN 0.627 nan 8.150 nan 0.000 0.444 154 E N -0.534 119.678 120.200 0.020 0.000 2.106 154 E HA -0.216 4.135 4.350 0.002 0.000 0.192 154 E C 2.324 178.917 176.600 -0.011 0.000 0.984 154 E CA 1.302 57.708 56.400 0.011 0.000 0.806 154 E CB -0.190 29.546 29.700 0.061 0.000 0.750 154 E HN 0.738 nan 8.360 nan 0.000 0.458 155 Q N 0.383 120.175 119.800 -0.014 0.000 2.084 155 Q HA -0.159 4.182 4.340 0.002 0.000 0.202 155 Q C 2.349 178.315 176.000 -0.057 0.000 0.978 155 Q CA 1.095 56.870 55.803 -0.047 0.000 0.844 155 Q CB -0.091 28.595 28.738 -0.087 0.000 0.898 155 Q HN 0.314 nan 8.270 nan 0.000 0.426 156 L N 0.066 121.235 121.223 -0.091 0.000 2.005 156 L HA -0.178 4.163 4.340 0.002 0.000 0.207 156 L C 2.495 179.383 176.870 0.031 0.000 1.072 156 L CA 1.223 56.020 54.840 -0.072 0.000 0.744 156 L CB -0.403 41.560 42.059 -0.159 0.000 0.895 156 L HN 0.157 nan 8.230 nan 0.000 0.433 157 R N 0.069 120.556 120.500 -0.022 0.000 2.127 157 R HA -0.176 4.165 4.340 0.002 0.000 0.238 157 R C 2.393 178.666 176.300 -0.044 0.000 1.134 157 R CA 1.306 57.384 56.100 -0.037 0.000 0.975 157 R CB -0.556 29.702 30.300 -0.070 0.000 0.865 157 R HN 0.383 nan 8.270 nan 0.000 0.447 158 A N 0.345 123.157 122.820 -0.013 0.000 1.933 158 A HA -0.225 4.097 4.320 0.002 0.000 0.218 158 A C 1.964 179.572 177.584 0.040 0.000 1.175 158 A CA 1.288 53.321 52.037 -0.007 0.000 0.628 158 A CB -0.559 18.445 19.000 0.007 0.000 0.814 158 A HN 0.498 nan 8.150 nan 0.000 0.444 159 Y N 0.146 120.422 120.300 -0.041 0.000 2.231 159 Y HA 0.037 4.588 4.550 0.002 0.000 0.294 159 Y C 1.891 177.816 175.900 0.043 0.000 1.120 159 Y CA 1.477 59.581 58.100 0.006 0.000 1.141 159 Y CB -0.246 38.201 38.460 -0.021 0.000 1.022 159 Y HN 0.157 nan 8.280 nan 0.000 0.523 160 L N 0.198 121.474 121.223 0.087 0.000 2.131 160 L HA -0.175 4.166 4.340 0.002 0.000 0.210 160 L C 1.862 178.686 176.870 -0.077 0.000 1.092 160 L CA 1.742 56.616 54.840 0.057 0.000 0.759 160 L CB -0.393 41.797 42.059 0.220 0.000 0.903 160 L HN 0.344 nan 8.230 nan 0.000 0.435 161 E N -0.944 119.084 120.200 -0.288 0.000 2.415 161 E HA 0.047 4.399 4.350 0.002 0.000 0.197 161 E C 1.662 178.053 176.600 -0.349 0.000 1.007 161 E CA 0.438 56.446 56.400 -0.655 0.000 0.890 161 E CB 0.399 29.659 29.700 -0.734 0.000 0.891 161 E HN 0.490 nan 8.360 nan 0.000 0.496 162 G N 0.527 109.209 108.800 -0.196 0.000 2.508 162 G HA2 -0.074 3.887 3.960 0.002 0.000 0.217 162 G HA3 -0.074 3.887 3.960 0.002 0.000 0.217 162 G C 1.346 176.198 174.900 -0.080 0.000 2.004 162 G CA 0.413 45.446 45.100 -0.113 0.000 0.750 162 G HN 0.016 nan 8.290 nan 0.000 0.730 163 T N 0.695 115.222 114.554 -0.046 0.000 2.649 163 T HA -0.307 4.044 4.350 0.002 0.000 0.268 163 T C 2.291 176.998 174.700 0.012 0.000 1.036 163 T CA 1.759 63.888 62.100 0.049 0.000 1.157 163 T CB -0.818 68.144 68.868 0.155 0.000 0.861 163 T HN 0.386 nan 8.240 nan 0.000 0.445 164 c N 1.132 119.516 118.600 -0.359 0.000 2.413 164 c HA -0.064 4.507 4.570 0.002 0.000 0.276 164 c C 2.791 176.894 174.090 0.022 0.000 1.236 164 c CA 0.779 56.949 56.329 -0.266 0.000 1.735 164 c CB -1.264 41.016 42.510 -0.383 0.000 2.031 164 c HN 0.436 nan 8.230 nan 0.000 0.474 165 V N 0.606 120.527 119.914 0.013 0.000 2.515 165 V HA -0.150 3.971 4.120 0.002 0.000 0.250 165 V C 2.369 178.466 176.094 0.004 0.000 1.058 165 V CA 2.177 64.511 62.300 0.057 0.000 1.064 165 V CB -0.762 31.125 31.823 0.106 0.000 0.675 165 V HN 0.611 nan 8.190 nan 0.000 0.461 166 E N -1.060 119.123 120.200 -0.028 0.000 2.072 166 E HA -0.210 4.141 4.350 0.002 0.000 0.190 166 E C 2.050 178.504 176.600 -0.245 0.000 0.982 166 E CA 1.513 57.834 56.400 -0.132 0.000 0.803 166 E CB -0.165 29.428 29.700 -0.178 0.000 0.755 166 E HN 0.718 nan 8.360 nan 0.000 0.453 167 W N 0.622 121.800 121.300 -0.204 0.000 2.453 167 W HA -0.051 4.610 4.660 0.002 0.000 0.289 167 W C 2.108 178.264 176.519 -0.604 0.000 1.215 167 W CA -0.021 57.051 57.345 -0.456 0.000 1.297 167 W CB -0.422 28.822 29.460 -0.360 0.000 1.113 167 W HN 0.103 nan 8.180 nan 0.000 0.551 168 L N 1.321 122.509 121.223 -0.059 0.000 2.013 168 L HA -0.202 4.139 4.340 0.002 0.000 0.212 168 L C 2.233 178.938 176.870 -0.274 0.000 1.073 168 L CA 1.959 56.750 54.840 -0.081 0.000 0.753 168 L CB -0.827 41.208 42.059 -0.040 0.000 0.890 168 L HN -0.043 nan 8.230 nan 0.000 0.432 169 R N -1.029 119.315 120.500 -0.260 0.000 2.092 169 R HA -0.142 4.199 4.340 0.002 0.000 0.231 169 R C 2.442 178.637 176.300 -0.174 0.000 1.119 169 R CA 1.438 57.382 56.100 -0.259 0.000 0.970 169 R CB -0.434 29.883 30.300 0.029 0.000 0.864 169 R HN 0.395 nan 8.270 nan 0.000 0.440 170 R N 0.114 120.473 120.500 -0.234 0.000 2.081 170 R HA -0.166 4.175 4.340 0.002 0.000 0.235 170 R C 1.621 177.859 176.300 -0.102 0.000 1.131 170 R CA 1.521 57.493 56.100 -0.213 0.000 0.960 170 R CB -0.167 29.895 30.300 -0.398 0.000 0.856 170 R HN 0.179 nan 8.270 nan 0.000 0.436 171 Y N 0.935 121.168 120.300 -0.111 0.000 2.163 171 Y HA -0.141 4.410 4.550 0.001 0.000 0.288 171 Y C 2.215 177.718 175.900 -0.661 0.000 1.136 171 Y CA 0.910 58.839 58.100 -0.287 0.000 1.147 171 Y CB -0.795 37.543 38.460 -0.203 0.000 0.987 171 Y HN 0.013 nan 8.280 nan 0.000 0.509 172 L N -0.261 120.706 121.223 -0.426 0.000 2.081 172 L HA -0.252 4.089 4.340 0.002 0.000 0.212 172 L C 2.454 179.180 176.870 -0.240 0.000 1.080 172 L CA 1.841 56.370 54.840 -0.517 0.000 0.754 172 L CB -0.388 41.136 42.059 -0.891 0.000 0.893 172 L HN 0.181 nan 8.230 nan 0.000 0.433 173 E N 0.486 120.638 120.200 -0.079 0.000 2.051 173 E HA -0.143 4.208 4.350 0.002 0.000 0.189 173 E C 1.814 178.398 176.600 -0.026 0.000 0.979 173 E CA 1.435 57.862 56.400 0.045 0.000 0.803 173 E CB -0.081 29.677 29.700 0.096 0.000 0.761 173 E HN 0.433 nan 8.360 nan 0.000 0.451 174 N N -0.807 117.865 118.700 -0.047 0.000 2.166 174 N HA -0.083 4.659 4.740 0.002 0.000 0.186 174 N C 1.172 176.677 175.510 -0.009 0.000 1.019 174 N CA 0.899 53.964 53.050 0.024 0.000 0.856 174 N CB -0.066 38.517 38.487 0.160 0.000 0.993 174 N HN 0.192 nan 8.380 nan 0.000 0.426 175 G N 1.303 109.927 108.800 -0.294 0.000 3.523 175 G HA2 -0.003 3.958 3.960 0.002 0.000 0.270 175 G HA3 -0.003 3.958 3.960 0.002 0.000 0.270 175 G C 1.096 175.856 174.900 -0.233 0.000 1.134 175 G CA -0.386 44.530 45.100 -0.307 0.000 0.825 175 G HN 0.289 nan 8.290 nan 0.000 0.534 176 K N 0.603 120.925 120.400 -0.130 0.000 2.113 176 K HA -0.180 4.141 4.320 0.002 0.000 0.208 176 K C 1.622 178.215 176.600 -0.011 0.000 1.047 176 K CA 1.635 57.891 56.287 -0.051 0.000 0.928 176 K CB -0.136 32.371 32.500 0.011 0.000 0.716 176 K HN 0.170 nan 8.250 nan 0.000 0.446 177 E N 0.727 120.931 120.200 0.007 0.000 2.130 177 E HA -0.174 4.177 4.350 0.002 0.000 0.196 177 E C 2.115 178.727 176.600 0.020 0.000 0.998 177 E CA 2.404 58.820 56.400 0.027 0.000 0.806 177 E CB -0.294 29.431 29.700 0.041 0.000 0.738 177 E HN 0.770 nan 8.360 nan 0.000 0.459 178 T N -2.613 111.943 114.554 0.003 0.000 3.038 178 T HA 0.174 4.525 4.350 0.002 0.000 0.244 178 T C 1.879 176.535 174.700 -0.073 0.000 1.016 178 T CA -0.129 61.955 62.100 -0.027 0.000 1.098 178 T CB -0.277 68.598 68.868 0.011 0.000 0.954 178 T HN 0.008 nan 8.240 nan 0.000 0.469 179 L N 0.683 121.842 121.223 -0.105 0.000 2.156 179 L HA 0.111 4.452 4.340 0.002 0.000 0.208 179 L C 2.407 179.317 176.870 0.067 0.000 1.095 179 L CA 1.166 55.951 54.840 -0.091 0.000 0.770 179 L CB -0.447 41.402 42.059 -0.350 0.000 0.914 179 L HN 0.325 nan 8.230 nan 0.000 0.439 180 Q N 0.416 120.251 119.800 0.058 0.000 2.204 180 Q HA 0.084 4.425 4.340 0.002 0.000 0.209 180 Q C 0.066 176.170 176.000 0.175 0.000 0.861 180 Q CA -0.244 55.654 55.803 0.158 0.000 0.971 180 Q CB 0.321 29.147 28.738 0.146 0.000 1.095 180 Q HN 0.440 nan 8.270 nan 0.000 0.486 181 R N 0.097 120.694 120.500 0.162 0.000 2.390 181 R HA 0.345 4.686 4.340 0.002 0.000 0.291 181 R C -0.528 175.932 176.300 0.267 0.000 1.070 181 R CA -0.049 56.150 56.100 0.165 0.000 1.014 181 R CB 1.008 31.370 30.300 0.103 0.000 1.007 181 R HN -0.278 nan 8.270 nan 0.000 0.466 182 T N 2.064 116.761 114.554 0.239 0.000 2.791 182 T HA 0.184 4.535 4.350 0.002 0.000 0.288 182 T C -1.334 173.535 174.700 0.282 0.000 0.999 182 T CA -0.798 61.480 62.100 0.296 0.000 0.952 182 T CB 0.782 69.785 68.868 0.225 0.000 0.938 182 T HN 0.610 nan 8.240 nan 0.000 0.444 183 D N 3.994 124.608 120.400 0.356 0.000 2.454 183 D HA 0.494 5.135 4.640 0.002 0.000 0.225 183 D C 0.195 176.606 176.300 0.185 0.000 1.081 183 D CA -0.187 53.965 54.000 0.253 0.000 0.864 183 D CB 1.249 42.203 40.800 0.256 0.000 1.040 183 D HN 0.723 nan 8.370 nan 0.000 0.517 184 A N 3.911 126.810 122.820 0.133 0.000 2.498 184 A HA 0.379 4.700 4.320 0.002 0.000 0.239 184 A C -2.014 175.566 177.584 -0.006 0.000 1.068 184 A CA -0.840 51.220 52.037 0.038 0.000 0.766 184 A CB -0.150 18.901 19.000 0.085 0.000 1.003 184 A HN 0.301 nan 8.150 nan 0.000 0.497 185 P HA 0.167 nan 4.420 nan 0.000 0.271 185 P C -0.857 176.499 177.300 0.094 0.000 1.216 185 P CA 0.006 63.134 63.100 0.046 0.000 0.776 185 P CB 0.490 32.139 31.700 -0.085 0.000 0.881 186 K N 1.680 122.171 120.400 0.152 0.000 2.258 186 K HA 0.385 4.707 4.320 0.002 0.000 0.284 186 K C 0.601 177.318 176.600 0.195 0.000 1.051 186 K CA -0.259 56.110 56.287 0.136 0.000 0.923 186 K CB 0.555 33.124 32.500 0.115 0.000 1.046 186 K HN 0.514 nan 8.250 nan 0.000 0.474 187 T N 0.333 114.994 114.554 0.178 0.000 2.924 187 T HA 0.618 4.970 4.350 0.002 0.000 0.291 187 T C -0.661 174.218 174.700 0.298 0.000 1.045 187 T CA -0.958 61.277 62.100 0.226 0.000 1.015 187 T CB 1.308 70.251 68.868 0.125 0.000 1.103 187 T HN 0.909 nan 8.240 nan 0.000 0.496 188 H N -0.320 118.866 119.070 0.193 0.000 2.950 188 H HA 0.643 5.200 4.556 0.002 0.000 0.307 188 H C -1.595 173.922 175.328 0.316 0.000 1.403 188 H CA -1.268 54.892 56.048 0.187 0.000 1.145 188 H CB 1.523 31.349 29.762 0.106 0.000 1.844 188 H HN 0.852 nan 8.280 nan 0.000 0.515 189 M N 2.602 122.378 119.600 0.295 0.000 2.326 189 M HA 0.455 4.936 4.480 0.002 0.000 0.306 189 M C -1.198 175.379 176.300 0.461 0.000 1.054 189 M CA -0.474 55.029 55.300 0.338 0.000 0.922 189 M CB 2.191 35.044 32.600 0.422 0.000 1.632 189 M HN 0.995 nan 8.290 nan 0.000 0.436 190 T N 0.255 114.999 114.554 0.315 0.000 2.952 190 T HA 0.574 4.925 4.350 0.002 0.000 0.286 190 T C -1.053 173.548 174.700 -0.164 0.000 1.024 190 T CA -0.533 61.673 62.100 0.177 0.000 1.029 190 T CB 1.440 70.415 68.868 0.177 0.000 1.094 190 T HN 0.843 nan 8.240 nan 0.000 0.515 191 H N 0.161 118.864 119.070 -0.611 0.000 2.856 191 H HA 0.483 5.040 4.556 0.002 0.000 0.355 191 H C -1.242 173.628 175.328 -0.763 0.000 1.079 191 H CA -0.687 54.841 56.048 -0.868 0.000 1.240 191 H CB 1.130 29.923 29.762 -1.615 0.000 1.701 191 H HN 0.742 nan 8.280 nan 0.000 0.527 192 H N 2.752 121.475 119.070 -0.577 0.000 2.806 192 H HA 0.473 5.030 4.556 0.002 0.000 0.367 192 H C -0.797 174.292 175.328 -0.399 0.000 1.136 192 H CA -0.586 55.265 56.048 -0.327 0.000 1.178 192 H CB 1.988 31.615 29.762 -0.225 0.000 1.718 192 H HN 0.758 nan 8.280 nan 0.000 0.540 193 A N 2.658 125.427 122.820 -0.085 0.000 2.347 193 A HA 0.299 4.620 4.320 0.002 0.000 0.287 193 A C 1.035 178.573 177.584 -0.076 0.000 1.199 193 A CA -0.388 51.593 52.037 -0.094 0.000 0.851 193 A CB 0.102 19.089 19.000 -0.021 0.000 1.118 193 A HN 0.523 nan 8.150 nan 0.000 0.525 194 V N 2.251 122.101 119.914 -0.107 0.000 2.446 194 V HA 0.058 4.179 4.120 0.002 0.000 0.244 194 V C 1.359 177.421 176.094 -0.054 0.000 1.039 194 V CA 2.065 64.312 62.300 -0.088 0.000 1.045 194 V CB -0.135 31.624 31.823 -0.107 0.000 0.681 194 V HN 0.939 nan 8.190 nan 0.000 0.459 195 S N -1.205 114.470 115.700 -0.041 0.000 2.761 195 S HA 0.140 4.611 4.470 0.002 0.000 0.290 195 S C -0.068 174.527 174.600 -0.007 0.000 1.222 195 S CA 0.202 58.394 58.200 -0.013 0.000 0.954 195 S CB 0.817 64.019 63.200 0.005 0.000 1.281 195 S HN 0.432 nan 8.310 nan 0.000 0.527 196 D N 0.469 120.881 120.400 0.020 0.000 2.218 196 D HA -0.077 4.564 4.640 0.002 0.000 0.204 196 D C 0.993 177.205 176.300 -0.148 0.000 0.976 196 D CA 1.666 55.652 54.000 -0.024 0.000 0.853 196 D CB -0.385 40.444 40.800 0.049 0.000 0.939 196 D HN 0.627 nan 8.370 nan 0.000 0.481 197 H N -0.946 118.108 119.070 -0.026 0.000 3.233 197 H HA 0.361 4.918 4.556 0.002 0.000 0.263 197 H C -0.236 175.067 175.328 -0.043 0.000 1.168 197 H CA -0.230 55.803 56.048 -0.025 0.000 1.159 197 H CB 1.006 30.756 29.762 -0.020 0.000 1.593 197 H HN 0.104 nan 8.280 nan 0.000 0.580 198 E N 0.750 120.967 120.200 0.029 0.000 2.369 198 E HA 0.716 5.068 4.350 0.002 0.000 0.270 198 E C -1.041 175.490 176.600 -0.116 0.000 0.909 198 E CA -0.848 55.523 56.400 -0.048 0.000 0.775 198 E CB 2.778 32.442 29.700 -0.059 0.000 1.270 198 E HN 0.265 nan 8.360 nan 0.000 0.445 199 A N 0.918 123.619 122.820 -0.199 0.000 2.455 199 A HA 0.704 5.025 4.320 0.002 0.000 0.300 199 A C -0.872 176.458 177.584 -0.423 0.000 1.040 199 A CA -0.729 51.105 52.037 -0.338 0.000 0.697 199 A CB 1.573 20.344 19.000 -0.381 0.000 1.265 199 A HN 0.424 nan 8.150 nan 0.000 0.407 200 T N 2.377 116.662 114.554 -0.448 0.000 2.867 200 T HA 0.614 4.966 4.350 0.002 0.000 0.282 200 T C -0.445 173.970 174.700 -0.476 0.000 1.000 200 T CA -0.100 61.765 62.100 -0.392 0.000 1.042 200 T CB 0.478 69.204 68.868 -0.238 0.000 0.973 200 T HN 0.442 nan 8.240 nan 0.000 0.465 201 L N 3.089 124.055 121.223 -0.429 0.000 2.356 201 L HA 0.653 4.995 4.340 0.002 0.000 0.277 201 L C -0.115 176.707 176.870 -0.080 0.000 0.996 201 L CA -0.955 53.705 54.840 -0.301 0.000 0.822 201 L CB 1.834 43.687 42.059 -0.344 0.000 1.256 201 L HN 0.412 nan 8.230 nan 0.000 0.413 202 R N 2.553 123.077 120.500 0.040 0.000 2.409 202 R HA 0.421 4.762 4.340 0.002 0.000 0.313 202 R C -1.232 175.132 176.300 0.105 0.000 0.953 202 R CA -0.211 55.895 56.100 0.010 0.000 0.849 202 R CB 1.354 31.520 30.300 -0.223 0.000 1.171 202 R HN 0.683 nan 8.270 nan 0.000 0.458 203 c N 6.678 125.383 118.600 0.175 0.000 2.285 203 c HA 0.615 5.186 4.570 0.002 0.000 0.335 203 c C -0.941 173.106 174.090 -0.073 0.000 1.267 203 c CA -0.598 55.753 56.329 0.037 0.000 1.762 203 c CB -0.781 41.602 42.510 -0.210 0.000 2.365 203 c HN 0.895 nan 8.230 nan 0.000 0.527 204 W N 3.972 125.228 121.300 -0.073 0.000 2.578 204 W HA 0.635 5.296 4.660 0.002 0.000 0.346 204 W C -0.059 176.502 176.519 0.071 0.000 1.075 204 W CA -0.477 56.877 57.345 0.014 0.000 1.233 204 W CB 1.457 30.819 29.460 -0.164 0.000 1.358 204 W HN 0.886 nan 8.180 nan 0.000 0.574 205 A N 3.627 126.726 122.820 0.465 0.000 2.411 205 A HA 0.801 5.122 4.320 0.002 0.000 0.285 205 A C -1.466 176.483 177.584 0.609 0.000 1.129 205 A CA -0.506 51.753 52.037 0.370 0.000 0.736 205 A CB 0.388 19.461 19.000 0.122 0.000 1.186 205 A HN 0.665 nan 8.150 nan 0.000 0.445 206 L N 0.876 122.401 121.223 0.503 0.000 2.309 206 L HA 0.585 4.926 4.340 0.002 0.000 0.261 206 L C 0.798 177.840 176.870 0.286 0.000 1.021 206 L CA -0.899 54.175 54.840 0.390 0.000 0.823 206 L CB 1.999 44.221 42.059 0.273 0.000 1.366 206 L HN 0.813 nan 8.230 nan 0.000 0.423 207 S N 0.713 116.482 115.700 0.116 0.000 3.581 207 S HA -0.221 4.250 4.470 0.002 0.000 0.354 207 S C -0.337 174.342 174.600 0.132 0.000 1.059 207 S CA 0.910 59.149 58.200 0.065 0.000 1.060 207 S CB -1.846 61.400 63.200 0.076 0.000 0.908 207 S HN 0.512 nan 8.310 nan 0.000 0.475 208 F N -0.847 119.174 119.950 0.120 0.000 2.432 208 F HA 0.852 5.381 4.527 0.002 0.000 0.329 208 F C -0.460 175.539 175.800 0.333 0.000 1.076 208 F CA -1.570 56.468 58.000 0.064 0.000 1.018 208 F CB 0.774 39.635 39.000 -0.233 0.000 1.201 208 F HN 0.070 nan 8.300 nan 0.000 0.489 209 Y N 3.409 123.980 120.300 0.452 0.000 2.442 209 Y HA 0.498 5.049 4.550 0.002 0.000 0.330 209 Y C -2.870 173.358 175.900 0.546 0.000 1.100 209 Y CA -2.437 55.961 58.100 0.496 0.000 1.034 209 Y CB 2.370 41.028 38.460 0.331 0.000 1.285 209 Y HN 0.534 nan 8.280 nan 0.000 0.440 210 P HA 0.182 nan 4.420 nan 0.000 0.277 210 P C -0.097 177.134 177.300 -0.115 0.000 1.276 210 P CA 0.352 62.998 63.100 -0.757 0.000 0.788 210 P CB 0.952 32.292 31.700 -0.600 0.000 1.114 211 A N -0.754 121.779 122.820 -0.477 0.000 2.015 211 A HA -0.118 4.203 4.320 0.002 0.000 0.219 211 A C 1.133 178.700 177.584 -0.028 0.000 1.163 211 A CA 1.064 52.825 52.037 -0.460 0.000 0.646 211 A CB -1.081 17.219 19.000 -1.167 0.000 0.806 211 A HN 0.590 nan 8.150 nan 0.000 0.448 212 E N 0.047 120.174 120.200 -0.122 0.000 2.417 212 E HA 0.427 4.778 4.350 0.002 0.000 0.261 212 E C -0.524 176.033 176.600 -0.072 0.000 1.000 212 E CA 0.389 56.723 56.400 -0.110 0.000 0.919 212 E CB 0.002 29.603 29.700 -0.164 0.000 0.955 212 E HN 0.418 nan 8.360 nan 0.000 0.455 213 I N 2.760 123.280 120.570 -0.083 0.000 3.066 213 I HA 0.357 4.528 4.170 0.002 0.000 0.307 213 I C -1.400 174.645 176.117 -0.121 0.000 1.366 213 I CA -0.440 60.776 61.300 -0.140 0.000 0.972 213 I CB 2.341 40.102 38.000 -0.399 0.000 1.307 213 I HN 0.457 nan 8.210 nan 0.000 0.470 214 T N 5.988 120.470 114.554 -0.119 0.000 2.890 214 T HA 0.540 4.891 4.350 0.002 0.000 0.295 214 T C -0.906 173.736 174.700 -0.096 0.000 0.993 214 T CA -0.365 61.680 62.100 -0.091 0.000 0.979 214 T CB 1.116 69.943 68.868 -0.069 0.000 0.967 214 T HN 0.258 nan 8.240 nan 0.000 0.441 215 L N 4.003 125.168 121.223 -0.098 0.000 2.313 215 L HA 0.771 5.112 4.340 0.002 0.000 0.283 215 L C 0.334 177.135 176.870 -0.115 0.000 1.013 215 L CA -0.709 54.054 54.840 -0.128 0.000 0.816 215 L CB 1.791 43.769 42.059 -0.134 0.000 1.236 215 L HN 0.771 nan 8.230 nan 0.000 0.419 216 T N -2.085 112.382 114.554 -0.146 0.000 2.900 216 T HA 0.568 4.919 4.350 0.002 0.000 0.303 216 T C -1.308 173.331 174.700 -0.101 0.000 1.142 216 T CA -0.783 61.278 62.100 -0.065 0.000 1.007 216 T CB 1.376 70.244 68.868 0.000 0.000 1.156 216 T HN 0.374 nan 8.240 nan 0.000 0.490 217 W N 0.724 122.103 121.300 0.132 0.000 2.627 217 W HA 0.659 5.320 4.660 0.002 0.000 0.339 217 W C 0.080 176.689 176.519 0.149 0.000 1.058 217 W CA -0.627 56.824 57.345 0.177 0.000 1.223 217 W CB 1.896 31.462 29.460 0.176 0.000 1.389 217 W HN 0.672 nan 8.180 nan 0.000 0.541 218 Q N 2.050 122.136 119.800 0.477 0.000 2.423 218 Q HA 0.555 4.896 4.340 0.002 0.000 0.278 218 Q C -1.033 175.067 176.000 0.167 0.000 1.097 218 Q CA -1.390 54.564 55.803 0.252 0.000 0.809 218 Q CB 3.336 32.182 28.738 0.180 0.000 1.391 218 Q HN 0.425 nan 8.270 nan 0.000 0.428 219 R N 1.608 122.093 120.500 -0.026 0.000 2.502 219 R HA 0.188 4.529 4.340 0.002 0.000 0.300 219 R C -1.159 175.047 176.300 -0.156 0.000 0.984 219 R CA -0.154 55.773 56.100 -0.289 0.000 0.882 219 R CB 0.727 30.725 30.300 -0.503 0.000 1.180 219 R HN 0.668 nan 8.270 nan 0.000 0.444 220 D N 3.547 123.872 120.400 -0.125 0.000 2.800 220 D HA -0.175 4.466 4.640 0.002 0.000 0.232 220 D C 0.721 177.011 176.300 -0.017 0.000 1.137 220 D CA 1.903 55.869 54.000 -0.056 0.000 0.718 220 D CB -1.073 39.688 40.800 -0.064 0.000 1.084 220 D HN 1.090 nan 8.370 nan 0.000 0.432 221 G N -1.060 107.747 108.800 0.012 0.000 2.184 221 G HA2 -0.333 3.628 3.960 0.002 0.000 0.264 221 G HA3 -0.333 3.628 3.960 0.002 0.000 0.264 221 G C 0.030 174.930 174.900 0.000 0.000 0.975 221 G CA 0.670 45.784 45.100 0.024 0.000 0.642 221 G HN 0.411 nan 8.290 nan 0.000 0.536 222 E N 1.183 121.379 120.200 -0.006 0.000 2.191 222 E HA 0.408 4.759 4.350 0.002 0.000 0.274 222 E C -0.482 176.125 176.600 0.010 0.000 0.948 222 E CA -0.885 55.510 56.400 -0.009 0.000 0.802 222 E CB 0.948 30.639 29.700 -0.015 0.000 1.137 222 E HN 0.215 nan 8.360 nan 0.000 0.397 223 D N 1.854 122.259 120.400 0.010 0.000 2.583 223 D HA -0.027 4.614 4.640 0.002 0.000 0.232 223 D C 0.018 176.359 176.300 0.068 0.000 1.128 223 D CA 0.760 54.785 54.000 0.041 0.000 0.859 223 D CB 0.373 41.186 40.800 0.022 0.000 1.169 223 D HN 0.145 nan 8.370 nan 0.000 0.481 224 Q N 0.953 120.833 119.800 0.133 0.000 2.325 224 Q HA 0.421 4.762 4.340 0.002 0.000 0.270 224 Q C -0.221 175.875 176.000 0.160 0.000 1.020 224 Q CA -0.357 55.532 55.803 0.143 0.000 0.785 224 Q CB 1.630 30.485 28.738 0.194 0.000 1.259 224 Q HN 0.304 nan 8.270 nan 0.000 0.452 225 T N 1.849 116.464 114.554 0.101 0.000 2.954 225 T HA 0.130 4.481 4.350 0.002 0.000 0.252 225 T C -0.426 174.307 174.700 0.054 0.000 0.983 225 T CA -0.036 62.115 62.100 0.085 0.000 0.941 225 T CB 0.372 69.276 68.868 0.060 0.000 1.141 225 T HN 0.507 nan 8.240 nan 0.000 0.500 226 Q N 2.524 122.350 119.800 0.044 0.000 2.300 226 Q HA 0.085 4.426 4.340 0.002 0.000 0.280 226 Q C -0.148 175.856 176.000 0.007 0.000 1.033 226 Q CA 0.697 56.515 55.803 0.024 0.000 0.903 226 Q CB -0.074 28.680 28.738 0.025 0.000 1.195 226 Q HN 0.210 nan 8.270 nan 0.000 0.386 227 D N 1.867 122.261 120.400 -0.010 0.000 2.870 227 D HA -0.168 4.473 4.640 0.002 0.000 0.228 227 D C -0.712 175.552 176.300 -0.060 0.000 1.147 227 D CA 1.408 55.385 54.000 -0.039 0.000 0.757 227 D CB -1.690 39.075 40.800 -0.059 0.000 1.091 227 D HN 0.680 nan 8.370 nan 0.000 0.429 228 T N -2.473 112.070 114.554 -0.018 0.000 2.940 228 T HA 0.647 4.998 4.350 0.002 0.000 0.288 228 T C -0.310 174.424 174.700 0.056 0.000 1.033 228 T CA -0.804 61.301 62.100 0.007 0.000 1.033 228 T CB 3.400 72.315 68.868 0.078 0.000 1.079 228 T HN 0.147 nan 8.240 nan 0.000 0.496 229 E N 1.046 121.317 120.200 0.118 0.000 2.274 229 E HA 0.507 4.858 4.350 0.002 0.000 0.269 229 E C -2.077 174.581 176.600 0.097 0.000 0.891 229 E CA -0.904 55.560 56.400 0.108 0.000 0.784 229 E CB 1.724 31.524 29.700 0.167 0.000 1.225 229 E HN 0.589 nan 8.360 nan 0.000 0.412 230 L N 6.352 127.543 121.223 -0.055 0.000 2.342 230 L HA 0.421 4.762 4.340 0.002 0.000 0.276 230 L C -0.943 175.719 176.870 -0.347 0.000 0.997 230 L CA -0.756 53.991 54.840 -0.156 0.000 0.838 230 L CB 1.462 43.490 42.059 -0.052 0.000 1.224 230 L HN 0.413 nan 8.230 nan 0.000 0.416 231 V N 1.747 121.256 119.914 -0.675 0.000 2.953 231 V HA 0.478 4.599 4.120 0.002 0.000 0.304 231 V C 0.373 176.256 176.094 -0.351 0.000 1.073 231 V CA -0.737 61.190 62.300 -0.623 0.000 1.064 231 V CB 1.216 32.443 31.823 -0.993 0.000 1.047 231 V HN 0.931 nan 8.190 nan 0.000 0.478 232 E N 1.748 121.808 120.200 -0.233 0.000 2.415 232 E HA 0.090 4.441 4.350 0.002 0.000 0.262 232 E C -0.131 176.415 176.600 -0.089 0.000 1.038 232 E CA -0.308 56.014 56.400 -0.130 0.000 0.921 232 E CB 0.595 30.239 29.700 -0.094 0.000 0.950 232 E HN 0.889 nan 8.360 nan 0.000 0.438 233 T N 4.972 119.510 114.554 -0.027 0.000 2.902 233 T HA 0.097 4.448 4.350 0.002 0.000 0.301 233 T C 0.031 174.782 174.700 0.085 0.000 1.012 233 T CA 0.133 62.271 62.100 0.064 0.000 1.151 233 T CB 0.118 69.030 68.868 0.073 0.000 0.946 233 T HN 0.445 nan 8.240 nan 0.000 0.542 234 R N 3.202 123.791 120.500 0.149 0.000 2.795 234 R HA 0.603 4.944 4.340 0.002 0.000 0.275 234 R C -3.265 173.161 176.300 0.209 0.000 0.981 234 R CA -2.510 53.683 56.100 0.155 0.000 0.917 234 R CB 1.437 31.786 30.300 0.082 0.000 1.202 234 R HN 0.263 nan 8.270 nan 0.000 0.469 235 P HA 0.104 nan 4.420 nan 0.000 0.280 235 P C 0.004 177.211 177.300 -0.156 0.000 1.244 235 P CA -0.187 62.810 63.100 -0.172 0.000 0.784 235 P CB 1.699 33.321 31.700 -0.131 0.000 0.913 236 A N 3.377 126.047 122.820 -0.249 0.000 1.968 236 A HA 0.225 4.546 4.320 0.002 0.000 0.217 236 A C 1.682 179.198 177.584 -0.113 0.000 1.169 236 A CA 1.650 53.607 52.037 -0.134 0.000 0.638 236 A CB -1.316 17.598 19.000 -0.144 0.000 0.812 236 A HN 0.700 nan 8.150 nan 0.000 0.446 237 G N -0.482 108.223 108.800 -0.159 0.000 2.184 237 G HA2 -0.214 3.747 3.960 0.002 0.000 0.206 237 G HA3 -0.214 3.747 3.960 0.002 0.000 0.206 237 G C 0.189 175.024 174.900 -0.109 0.000 0.995 237 G CA 0.768 45.801 45.100 -0.111 0.000 0.651 237 G HN 0.828 nan 8.290 nan 0.000 0.511 238 D N -0.517 119.804 120.400 -0.131 0.000 2.501 238 D HA 0.457 5.098 4.640 0.002 0.000 0.224 238 D C 1.622 177.850 176.300 -0.121 0.000 1.202 238 D CA 0.421 54.359 54.000 -0.103 0.000 0.829 238 D CB -0.184 40.570 40.800 -0.077 0.000 1.023 238 D HN 1.515 nan 8.370 nan 0.000 0.499 239 G N 0.057 108.750 108.800 -0.178 0.000 2.194 239 G HA2 -0.250 3.711 3.960 0.002 0.000 0.236 239 G HA3 -0.250 3.711 3.960 0.002 0.000 0.236 239 G C 0.500 175.266 174.900 -0.223 0.000 0.987 239 G CA 0.413 45.412 45.100 -0.169 0.000 0.635 239 G HN 0.819 nan 8.290 nan 0.000 0.520 240 T N -1.609 112.760 114.554 -0.309 0.000 2.937 240 T HA 0.826 5.177 4.350 0.002 0.000 0.283 240 T C -0.226 174.043 174.700 -0.718 0.000 1.012 240 T CA -0.830 61.110 62.100 -0.267 0.000 0.997 240 T CB 2.251 71.061 68.868 -0.097 0.000 1.136 240 T HN 0.413 nan 8.240 nan 0.000 0.551 241 F N -0.314 119.392 119.950 -0.408 0.000 2.611 241 F HA 0.629 5.157 4.527 0.002 0.000 0.324 241 F C 0.352 175.598 175.800 -0.923 0.000 1.061 241 F CA -0.973 56.641 58.000 -0.643 0.000 0.954 241 F CB 2.404 40.978 39.000 -0.710 0.000 1.301 241 F HN 0.577 nan 8.300 nan 0.000 0.482 242 Q N 0.946 120.610 119.800 -0.226 0.000 2.451 242 Q HA 0.678 5.019 4.340 0.002 0.000 0.281 242 Q C -1.483 174.735 176.000 0.363 0.000 1.099 242 Q CA -1.351 54.542 55.803 0.149 0.000 0.806 242 Q CB 3.795 32.681 28.738 0.248 0.000 1.419 242 Q HN 0.544 nan 8.270 nan 0.000 0.427 243 K N 1.199 121.890 120.400 0.486 0.000 2.598 243 K HA 0.417 4.738 4.320 0.002 0.000 0.271 243 K C -2.113 174.588 176.600 0.168 0.000 0.947 243 K CA -0.583 55.848 56.287 0.240 0.000 0.854 243 K CB 1.747 34.407 32.500 0.268 0.000 1.401 243 K HN 0.769 nan 8.250 nan 0.000 0.415 244 W N 1.188 122.406 121.300 -0.138 0.000 3.107 244 W HA 0.816 5.477 4.660 0.002 0.000 0.331 244 W C -1.975 174.427 176.519 -0.196 0.000 1.204 244 W CA -1.042 56.100 57.345 -0.338 0.000 1.184 244 W CB 1.378 30.273 29.460 -0.941 0.000 1.421 244 W HN 0.683 nan 8.180 nan 0.000 0.544 245 A N 1.577 124.586 122.820 0.314 0.000 2.374 245 A HA 0.881 5.202 4.320 0.002 0.000 0.305 245 A C -1.195 176.816 177.584 0.712 0.000 1.053 245 A CA -0.445 51.839 52.037 0.413 0.000 0.726 245 A CB 1.291 20.394 19.000 0.171 0.000 1.229 245 A HN 1.270 nan 8.150 nan 0.000 0.431 246 A N 0.945 124.162 122.820 0.663 0.000 2.430 246 A HA 0.926 5.247 4.320 0.002 0.000 0.300 246 A C -1.047 176.518 177.584 -0.033 0.000 1.124 246 A CA -0.689 51.542 52.037 0.323 0.000 0.766 246 A CB 1.746 20.828 19.000 0.137 0.000 1.328 246 A HN 2.102 nan 8.150 nan 0.000 0.424 247 V N 0.683 120.342 119.914 -0.426 0.000 2.969 247 V HA 0.558 4.679 4.120 0.002 0.000 0.304 247 V C -1.381 174.406 176.094 -0.513 0.000 1.192 247 V CA -0.437 61.507 62.300 -0.593 0.000 0.962 247 V CB 2.246 33.390 31.823 -1.133 0.000 1.045 247 V HN 0.887 nan 8.190 nan 0.000 0.428 248 V N 6.374 126.067 119.914 -0.369 0.000 2.427 248 V HA 0.709 4.830 4.120 0.002 0.000 0.286 248 V C -0.018 175.859 176.094 -0.361 0.000 1.034 248 V CA -0.061 62.048 62.300 -0.318 0.000 0.893 248 V CB 1.497 33.206 31.823 -0.189 0.000 0.982 248 V HN 0.962 nan 8.190 nan 0.000 0.452 249 V N 3.285 122.956 119.914 -0.405 0.000 3.102 249 V HA 0.776 4.897 4.120 0.002 0.000 0.312 249 V C -2.918 173.077 176.094 -0.165 0.000 1.135 249 V CA -2.990 59.083 62.300 -0.378 0.000 1.022 249 V CB 2.125 33.467 31.823 -0.800 0.000 1.056 249 V HN 0.644 nan 8.190 nan 0.000 0.436 250 P HA 0.211 nan 4.420 nan 0.000 0.271 250 P C -0.107 177.194 177.300 0.003 0.000 1.216 250 P CA 0.292 63.401 63.100 0.016 0.000 0.776 250 P CB 0.691 32.432 31.700 0.069 0.000 0.881 251 S N 2.233 117.934 115.700 0.003 0.000 2.537 251 S HA 0.351 4.822 4.470 0.002 0.000 0.286 251 S C 1.491 176.107 174.600 0.028 0.000 1.299 251 S CA 1.166 59.364 58.200 -0.003 0.000 1.067 251 S CB -1.164 62.020 63.200 -0.027 0.000 0.864 251 S HN 0.862 nan 8.310 nan 0.000 0.494 252 G N 3.926 112.757 108.800 0.052 0.000 2.213 252 G HA2 -0.213 3.748 3.960 0.002 0.000 0.236 252 G HA3 -0.213 3.748 3.960 0.002 0.000 0.236 252 G C 0.406 175.363 174.900 0.095 0.000 0.991 252 G CA 0.438 45.579 45.100 0.068 0.000 0.629 252 G HN 0.687 nan 8.290 nan 0.000 0.517 253 Q N 0.351 120.217 119.800 0.110 0.000 2.172 253 Q HA 0.160 4.501 4.340 0.002 0.000 0.217 253 Q C 1.897 178.046 176.000 0.249 0.000 0.832 253 Q CA 0.304 56.207 55.803 0.167 0.000 1.010 253 Q CB 0.329 29.177 28.738 0.182 0.000 1.133 253 Q HN 0.724 nan 8.270 nan 0.000 0.489 254 E N 0.726 121.033 120.200 0.178 0.000 2.204 254 E HA -0.237 4.114 4.350 0.002 0.000 0.195 254 E C 1.071 177.879 176.600 0.346 0.000 0.990 254 E CA 1.098 57.603 56.400 0.175 0.000 0.821 254 E CB -0.096 29.643 29.700 0.065 0.000 0.750 254 E HN 0.472 nan 8.360 nan 0.000 0.477 255 Q N 0.245 120.232 119.800 0.312 0.000 2.482 255 Q HA 0.081 4.422 4.340 0.002 0.000 0.209 255 Q C 1.664 177.812 176.000 0.247 0.000 0.961 255 Q CA 0.162 56.134 55.803 0.282 0.000 0.945 255 Q CB 0.036 28.893 28.738 0.198 0.000 1.012 255 Q HN 0.272 nan 8.270 nan 0.000 0.515 256 R N -0.559 120.100 120.500 0.265 0.000 2.297 256 R HA 0.050 4.391 4.340 0.002 0.000 0.197 256 R C -0.300 176.024 176.300 0.039 0.000 0.943 256 R CA 0.263 56.427 56.100 0.107 0.000 1.038 256 R CB 0.408 30.704 30.300 -0.006 0.000 0.957 256 R HN 0.127 nan 8.270 nan 0.000 0.484 257 Y N 0.464 120.863 120.300 0.164 0.000 2.342 257 Y HA 0.239 4.790 4.550 0.002 0.000 0.334 257 Y C 0.637 176.756 175.900 0.365 0.000 1.067 257 Y CA -0.766 57.480 58.100 0.244 0.000 1.128 257 Y CB 1.818 40.361 38.460 0.137 0.000 1.200 257 Y HN -0.124 nan 8.280 nan 0.000 0.464 258 T N -0.947 113.940 114.554 0.555 0.000 2.900 258 T HA 0.495 4.846 4.350 0.002 0.000 0.295 258 T C -1.114 173.698 174.700 0.187 0.000 1.044 258 T CA -0.869 61.426 62.100 0.325 0.000 0.995 258 T CB 1.254 70.217 68.868 0.158 0.000 1.072 258 T HN 0.783 nan 8.240 nan 0.000 0.473 259 c N 4.032 122.457 118.600 -0.291 0.000 2.322 259 c HA 0.597 5.168 4.570 0.002 0.000 0.324 259 c C -0.424 173.339 174.090 -0.545 0.000 1.284 259 c CA -0.409 55.500 56.329 -0.700 0.000 1.606 259 c CB -0.814 41.114 42.510 -0.971 0.000 2.251 259 c HN 1.001 nan 8.230 nan 0.000 0.502 260 H N 4.527 123.441 119.070 -0.259 0.000 2.481 260 H HA 0.486 5.043 4.556 0.002 0.000 0.333 260 H C -0.752 174.484 175.328 -0.152 0.000 1.066 260 H CA -0.299 55.663 56.048 -0.145 0.000 1.209 260 H CB 1.806 31.515 29.762 -0.089 0.000 1.445 260 H HN 0.511 nan 8.280 nan 0.000 0.488 261 V N 4.577 124.464 119.914 -0.046 0.000 2.409 261 V HA 0.203 4.324 4.120 0.002 0.000 0.291 261 V C -0.237 175.838 176.094 -0.031 0.000 1.020 261 V CA -0.737 61.522 62.300 -0.068 0.000 0.848 261 V CB 1.653 33.426 31.823 -0.085 0.000 0.990 261 V HN 0.728 nan 8.190 nan 0.000 0.430 262 Q N 4.322 124.097 119.800 -0.040 0.000 2.331 262 Q HA 0.601 4.942 4.340 0.002 0.000 0.267 262 Q C -0.994 174.999 176.000 -0.011 0.000 1.006 262 Q CA -0.548 55.243 55.803 -0.021 0.000 0.818 262 Q CB 2.610 31.328 28.738 -0.034 0.000 1.276 262 Q HN 0.828 nan 8.270 nan 0.000 0.450 263 H N 1.300 120.308 119.070 -0.103 0.000 3.046 263 H HA 0.065 4.622 4.556 0.002 0.000 0.363 263 H C -0.144 175.153 175.328 -0.052 0.000 1.203 263 H CA -0.282 55.698 56.048 -0.115 0.000 1.169 263 H CB 2.151 31.815 29.762 -0.163 0.000 1.851 263 H HN 0.899 nan 8.280 nan 0.000 0.546 264 E N 2.251 122.121 120.200 -0.551 0.000 2.209 264 E HA -0.102 4.249 4.350 0.002 0.000 0.196 264 E C 1.328 177.911 176.600 -0.028 0.000 0.993 264 E CA 1.379 57.614 56.400 -0.275 0.000 0.819 264 E CB -0.246 29.251 29.700 -0.339 0.000 0.745 264 E HN 0.764 nan 8.360 nan 0.000 0.477 265 G N 0.399 109.338 108.800 0.233 0.000 2.813 265 G HA2 0.046 4.007 3.960 0.002 0.000 0.209 265 G HA3 0.046 4.007 3.960 0.002 0.000 0.209 265 G C 0.485 175.506 174.900 0.201 0.000 1.150 265 G CA -0.208 45.079 45.100 0.311 0.000 0.785 265 G HN 0.075 nan 8.290 nan 0.000 0.535 266 L N 0.866 122.190 121.223 0.167 0.000 2.265 266 L HA 0.288 4.629 4.340 0.002 0.000 0.289 266 L C -1.432 175.474 176.870 0.060 0.000 1.033 266 L CA -1.800 53.098 54.840 0.097 0.000 0.814 266 L CB 2.172 44.280 42.059 0.081 0.000 1.203 266 L HN -0.099 nan 8.230 nan 0.000 0.423 267 P HA -0.102 nan 4.420 nan 0.000 0.223 267 P C -0.200 177.117 177.300 0.027 0.000 1.144 267 P CA 1.150 64.272 63.100 0.036 0.000 0.783 267 P CB 0.162 31.883 31.700 0.034 0.000 0.771 268 K N -1.057 119.361 120.400 0.030 0.000 2.542 268 K HA 0.375 4.696 4.320 0.002 0.000 0.259 268 K C -3.050 173.566 176.600 0.027 0.000 0.932 268 K CA -2.253 54.049 56.287 0.025 0.000 0.820 268 K CB 1.575 34.089 32.500 0.023 0.000 1.345 268 K HN -0.342 nan 8.250 nan 0.000 0.432 269 P HA 0.075 nan 4.420 nan 0.000 0.268 269 P C -0.853 176.464 177.300 0.028 0.000 1.205 269 P CA -0.083 63.036 63.100 0.030 0.000 0.771 269 P CB 0.432 32.157 31.700 0.042 0.000 0.858 270 L N 2.036 123.264 121.223 0.009 0.000 2.357 270 L HA 0.447 4.788 4.340 0.002 0.000 0.273 270 L C 0.514 177.342 176.870 -0.070 0.000 1.080 270 L CA -0.160 54.670 54.840 -0.016 0.000 0.803 270 L CB 0.943 42.991 42.059 -0.018 0.000 1.174 270 L HN 0.277 nan 8.230 nan 0.000 0.443 271 T N 3.767 118.258 114.554 -0.106 0.000 2.847 271 T HA 0.484 4.835 4.350 0.002 0.000 0.291 271 T C -0.450 174.145 174.700 -0.174 0.000 0.998 271 T CA -0.486 61.459 62.100 -0.258 0.000 0.967 271 T CB 1.000 69.743 68.868 -0.209 0.000 0.954 271 T HN 0.147 nan 8.240 nan 0.000 0.441 272 L N 3.244 124.349 121.223 -0.196 0.000 2.334 272 L HA 0.675 5.016 4.340 0.002 0.000 0.275 272 L C 0.337 177.209 176.870 0.004 0.000 1.036 272 L CA -0.626 54.175 54.840 -0.064 0.000 0.807 272 L CB 1.612 43.650 42.059 -0.035 0.000 1.231 272 L HN 0.569 nan 8.230 nan 0.000 0.438 273 R N 1.790 122.345 120.500 0.093 0.000 2.740 273 R HA 0.257 4.598 4.340 0.002 0.000 0.273 273 R C -1.230 175.218 176.300 0.247 0.000 0.998 273 R CA -0.710 55.504 56.100 0.189 0.000 0.900 273 R CB 2.178 32.554 30.300 0.126 0.000 1.223 273 R HN 0.705 nan 8.270 nan 0.000 0.466 274 W N 5.120 126.508 121.300 0.146 0.000 2.446 274 W HA 0.093 4.754 4.660 0.002 0.000 0.316 274 W C -0.802 175.750 176.519 0.056 0.000 1.376 274 W CA 0.269 57.679 57.345 0.110 0.000 1.300 274 W CB 0.930 30.467 29.460 0.129 0.000 1.351 274 W HN 0.457 nan 8.180 nan 0.000 0.530 275 E N 8.707 128.500 120.200 -0.678 0.000 2.149 275 E HA 0.265 4.616 4.350 0.002 0.000 0.255 275 E C -1.887 174.065 176.600 -1.080 0.000 0.888 275 E CA -1.947 54.089 56.400 -0.607 0.000 0.742 275 E CB 0.887 30.397 29.700 -0.317 0.000 1.164 275 E HN 0.282 nan 8.360 nan 0.000 0.422 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.653 63.100 -0.745 0.000 0.800 276 P CB 0.000 31.543 31.700 -0.262 0.000 0.726