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 1b0r_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 AEITLTWQRX XXXXXQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.845 174.900 -0.092 0.000 0.946 1 G CA 0.000 45.030 45.100 -0.116 0.000 0.502 2 S N -0.542 115.096 115.700 -0.104 0.000 5.026 2 S HA 0.543 5.012 4.470 -0.002 0.000 0.144 2 S C -0.242 174.277 174.600 -0.134 0.000 1.017 2 S CA -0.233 57.956 58.200 -0.019 0.000 1.275 2 S CB 1.343 64.569 63.200 0.043 0.000 2.035 2 S HN 0.390 nan 8.310 nan 0.000 0.769 3 H N 0.074 119.120 119.070 -0.039 0.000 3.005 3 H HA 0.572 5.126 4.556 -0.002 0.000 0.311 3 H C -1.464 173.846 175.328 -0.029 0.000 1.366 3 H CA 0.098 56.102 56.048 -0.073 0.000 1.210 3 H CB 1.564 31.201 29.762 -0.208 0.000 1.894 3 H HN 0.664 nan 8.280 nan 0.000 0.520 4 S N 1.331 117.119 115.700 0.147 0.000 2.611 4 S HA 0.612 5.080 4.470 -0.002 0.000 0.268 4 S C -1.280 173.456 174.600 0.226 0.000 1.156 4 S CA -0.989 57.315 58.200 0.174 0.000 0.817 4 S CB 2.780 66.102 63.200 0.204 0.000 1.122 4 S HN 0.595 nan 8.310 nan 0.000 0.466 5 M N 1.435 121.210 119.600 0.292 0.000 2.224 5 M HA 0.619 5.098 4.480 -0.002 0.000 0.281 5 M C -2.026 174.548 176.300 0.457 0.000 1.025 5 M CA -0.270 55.253 55.300 0.372 0.000 0.954 5 M CB 1.635 34.475 32.600 0.400 0.000 1.639 5 M HN 0.892 nan 8.290 nan 0.000 0.461 6 R N 3.209 123.982 120.500 0.455 0.000 2.621 6 R HA 0.563 4.902 4.340 -0.002 0.000 0.284 6 R C -2.020 174.452 176.300 0.286 0.000 0.998 6 R CA -0.559 55.789 56.100 0.413 0.000 0.895 6 R CB 2.200 32.717 30.300 0.362 0.000 1.195 6 R HN 0.579 nan 8.270 nan 0.000 0.450 7 Y N 1.563 121.851 120.300 -0.020 0.000 2.420 7 Y HA 0.516 5.065 4.550 -0.002 0.000 0.334 7 Y C -0.492 175.013 175.900 -0.658 0.000 1.094 7 Y CA -0.509 57.443 58.100 -0.247 0.000 1.126 7 Y CB 1.248 39.462 38.460 -0.411 0.000 1.217 7 Y HN 0.372 nan 8.280 nan 0.000 0.462 8 F N 2.960 122.545 119.950 -0.608 0.000 2.518 8 F HA 0.528 5.054 4.527 -0.002 0.000 0.323 8 F C -1.296 174.047 175.800 -0.761 0.000 1.129 8 F CA -1.431 56.287 58.000 -0.470 0.000 0.920 8 F CB 0.900 39.755 39.000 -0.241 0.000 1.160 8 F HN 0.175 nan 8.300 nan 0.000 0.440 9 F N 0.755 120.730 119.950 0.042 0.000 2.520 9 F HA 0.733 5.258 4.527 -0.002 0.000 0.322 9 F C -0.037 175.767 175.800 0.006 0.000 1.103 9 F CA -0.904 57.052 58.000 -0.074 0.000 0.926 9 F CB 2.364 41.373 39.000 0.016 0.000 1.154 9 F HN 0.228 nan 8.300 nan 0.000 0.453 10 T N 1.214 115.806 114.554 0.064 0.000 2.937 10 T HA 0.430 4.778 4.350 -0.002 0.000 0.297 10 T C -1.019 173.800 174.700 0.198 0.000 0.991 10 T CA -0.807 61.368 62.100 0.125 0.000 0.990 10 T CB 1.628 70.518 68.868 0.038 0.000 0.991 10 T HN 0.500 nan 8.240 nan 0.000 0.440 11 S N 2.446 118.338 115.700 0.320 0.000 2.659 11 S HA 0.680 5.149 4.470 -0.002 0.000 0.312 11 S C -0.647 174.099 174.600 0.244 0.000 1.114 11 S CA -0.505 57.917 58.200 0.370 0.000 1.063 11 S CB 0.605 64.122 63.200 0.527 0.000 0.996 11 S HN 0.510 nan 8.310 nan 0.000 0.478 12 V N 4.653 124.678 119.914 0.186 0.000 2.495 12 V HA 0.490 4.609 4.120 -0.002 0.000 0.298 12 V C 0.152 176.322 176.094 0.127 0.000 1.031 12 V CA -0.952 61.426 62.300 0.130 0.000 0.871 12 V CB 1.851 33.720 31.823 0.077 0.000 0.988 12 V HN 0.957 nan 8.190 nan 0.000 0.432 13 S N 5.014 120.790 115.700 0.128 0.000 2.481 13 S HA 0.434 4.903 4.470 -0.002 0.000 0.276 13 S C -0.048 174.598 174.600 0.077 0.000 1.247 13 S CA -0.657 57.614 58.200 0.119 0.000 1.053 13 S CB 0.051 63.344 63.200 0.156 0.000 0.925 13 S HN 0.708 nan 8.310 nan 0.000 0.491 14 R N 2.976 123.516 120.500 0.068 0.000 2.346 14 R HA 0.350 4.688 4.340 -0.002 0.000 0.309 14 R C -2.960 173.365 176.300 0.043 0.000 1.119 14 R CA -1.855 54.272 56.100 0.045 0.000 1.112 14 R CB 0.317 30.642 30.300 0.042 0.000 1.132 14 R HN 0.427 nan 8.270 nan 0.000 0.538 15 P HA 0.030 nan 4.420 nan 0.000 0.265 15 P C 0.817 178.134 177.300 0.028 0.000 1.222 15 P CA 0.711 63.835 63.100 0.039 0.000 0.767 15 P CB 1.030 32.754 31.700 0.040 0.000 0.801 16 G N 3.597 112.414 108.800 0.028 0.000 2.253 16 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.251 16 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.251 16 G C 0.309 175.221 174.900 0.019 0.000 0.998 16 G CA -0.272 44.841 45.100 0.021 0.000 0.621 16 G HN 0.639 nan 8.290 nan 0.000 0.524 17 R N 0.325 120.838 120.500 0.022 0.000 3.057 17 R HA 0.563 4.902 4.340 -0.002 0.000 0.291 17 R C 0.887 177.203 176.300 0.026 0.000 1.394 17 R CA 0.115 56.226 56.100 0.020 0.000 1.630 17 R CB 0.373 30.683 30.300 0.015 0.000 1.268 17 R HN 1.708 nan 8.270 nan 0.000 0.621 18 G N 1.696 110.513 108.800 0.027 0.000 2.693 18 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.226 18 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.226 18 G C -0.674 174.252 174.900 0.043 0.000 1.354 18 G CA -0.487 44.633 45.100 0.033 0.000 0.873 18 G HN 0.533 nan 8.290 nan 0.000 0.562 19 E N 1.410 121.640 120.200 0.050 0.000 2.391 19 E HA 0.436 4.785 4.350 -0.002 0.000 0.255 19 E C -1.735 174.913 176.600 0.081 0.000 1.187 19 E CA -0.596 55.843 56.400 0.064 0.000 0.941 19 E CB 0.305 30.045 29.700 0.066 0.000 1.010 19 E HN 0.433 nan 8.360 nan 0.000 0.458 20 P HA 0.070 nan 4.420 nan 0.000 0.275 20 P C -0.945 176.444 177.300 0.148 0.000 1.270 20 P CA -0.347 62.829 63.100 0.126 0.000 0.791 20 P CB 0.513 32.306 31.700 0.155 0.000 1.089 21 R N 0.129 120.726 120.500 0.162 0.000 2.474 21 R HA 0.657 4.996 4.340 -0.002 0.000 0.295 21 R C -1.748 174.721 176.300 0.282 0.000 0.980 21 R CA -0.448 55.752 56.100 0.168 0.000 0.934 21 R CB -0.054 30.307 30.300 0.101 0.000 1.101 21 R HN 0.403 nan 8.270 nan 0.000 0.469 22 F N 5.014 125.039 119.950 0.124 0.000 2.574 22 F HA 0.601 5.127 4.527 -0.002 0.000 0.313 22 F C -1.646 174.260 175.800 0.177 0.000 1.130 22 F CA -0.983 57.120 58.000 0.172 0.000 0.936 22 F CB 1.392 40.534 39.000 0.236 0.000 1.219 22 F HN 0.428 nan 8.300 nan 0.000 0.445 23 I N 5.433 125.632 120.570 -0.618 0.000 2.512 23 I HA 0.642 4.810 4.170 -0.002 0.000 0.287 23 I C -1.025 174.657 176.117 -0.724 0.000 1.069 23 I CA -0.937 60.081 61.300 -0.470 0.000 1.056 23 I CB 1.959 39.825 38.000 -0.223 0.000 1.229 23 I HN 0.773 nan 8.210 nan 0.000 0.429 24 A N 6.628 129.119 122.820 -0.548 0.000 2.311 24 A HA 0.826 5.145 4.320 -0.002 0.000 0.306 24 A C -0.672 176.752 177.584 -0.267 0.000 1.189 24 A CA -0.581 51.169 52.037 -0.478 0.000 0.791 24 A CB 1.317 20.236 19.000 -0.134 0.000 1.172 24 A HN 0.615 nan 8.150 nan 0.000 0.481 25 V N 0.439 120.171 119.914 -0.303 0.000 2.656 25 V HA 0.974 5.092 4.120 -0.002 0.000 0.307 25 V C 0.113 176.041 176.094 -0.277 0.000 1.051 25 V CA -0.117 62.043 62.300 -0.233 0.000 0.893 25 V CB 1.467 33.203 31.823 -0.145 0.000 0.999 25 V HN 1.261 nan 8.190 nan 0.000 0.426 26 G N 2.736 111.196 108.800 -0.566 0.000 2.379 26 G HA2 0.654 4.613 3.960 -0.002 0.000 0.327 26 G HA3 0.654 4.613 3.960 -0.002 0.000 0.327 26 G C -1.810 172.783 174.900 -0.512 0.000 1.145 26 G CA -0.595 43.919 45.100 -0.976 0.000 0.905 26 G HN 0.708 nan 8.290 nan 0.000 0.466 27 Y N 0.719 121.012 120.300 -0.011 0.000 2.409 27 Y HA 0.504 5.053 4.550 -0.002 0.000 0.343 27 Y C -0.134 176.039 175.900 0.456 0.000 0.973 27 Y CA -0.610 57.675 58.100 0.307 0.000 1.064 27 Y CB 2.886 41.437 38.460 0.151 0.000 1.207 27 Y HN 0.349 nan 8.280 nan 0.000 0.452 28 V N 4.832 125.041 119.914 0.491 0.000 2.350 28 V HA 0.307 4.426 4.120 -0.002 0.000 0.285 28 V C -0.334 175.950 176.094 0.316 0.000 1.014 28 V CA -0.753 61.706 62.300 0.265 0.000 0.831 28 V CB 0.814 32.638 31.823 0.001 0.000 1.000 28 V HN 0.979 nan 8.190 nan 0.000 0.433 29 D N 3.052 123.623 120.400 0.285 0.000 3.528 29 D HA -0.220 4.419 4.640 -0.002 0.000 0.163 29 D C 0.492 177.001 176.300 0.348 0.000 1.069 29 D CA 1.691 55.833 54.000 0.236 0.000 1.082 29 D CB -0.253 40.676 40.800 0.216 0.000 0.538 29 D HN 0.717 nan 8.370 nan 0.000 0.579 30 D N 0.800 121.450 120.400 0.416 0.000 2.706 30 D HA 0.171 4.810 4.640 -0.002 0.000 0.236 30 D C -0.330 176.382 176.300 0.687 0.000 1.231 30 D CA 0.447 54.787 54.000 0.567 0.000 0.828 30 D CB -0.008 41.143 40.800 0.586 0.000 1.015 30 D HN 0.025 nan 8.370 nan 0.000 0.484 31 T N 0.717 115.587 114.554 0.527 0.000 2.890 31 T HA 0.164 4.512 4.350 -0.002 0.000 0.295 31 T C -0.131 174.563 174.700 -0.010 0.000 0.993 31 T CA -0.647 61.620 62.100 0.279 0.000 0.979 31 T CB 2.552 71.601 68.868 0.302 0.000 0.967 31 T HN 0.012 nan 8.240 nan 0.000 0.441 32 Q N 2.469 121.979 119.800 -0.484 0.000 2.332 32 Q HA 0.343 4.681 4.340 -0.002 0.000 0.263 32 Q C -0.004 175.849 176.000 -0.245 0.000 0.979 32 Q CA -0.020 55.290 55.803 -0.823 0.000 0.885 32 Q CB 0.299 28.520 28.738 -0.863 0.000 1.218 32 Q HN 0.775 nan 8.270 nan 0.000 0.405 33 F N 2.746 122.426 119.950 -0.449 0.000 2.778 33 F HA 0.369 4.895 4.527 -0.002 0.000 0.314 33 F C -0.495 175.094 175.800 -0.352 0.000 1.073 33 F CA -0.092 57.599 58.000 -0.516 0.000 1.218 33 F CB 0.204 38.715 39.000 -0.816 0.000 1.037 33 F HN 0.272 nan 8.300 nan 0.000 0.594 34 V N 0.272 119.740 119.914 -0.743 0.000 3.188 34 V HA 0.917 5.036 4.120 -0.002 0.000 0.305 34 V C -1.008 174.905 176.094 -0.302 0.000 1.232 34 V CA -1.048 61.020 62.300 -0.388 0.000 1.043 34 V CB 1.960 33.566 31.823 -0.361 0.000 1.068 34 V HN 0.680 nan 8.190 nan 0.000 0.439 35 R N 1.182 121.618 120.500 -0.107 0.000 2.733 35 R HA 0.865 5.203 4.340 -0.002 0.000 0.272 35 R C -2.149 174.204 176.300 0.089 0.000 1.029 35 R CA -0.602 55.456 56.100 -0.071 0.000 0.888 35 R CB 1.576 31.803 30.300 -0.122 0.000 1.251 35 R HN 1.131 nan 8.270 nan 0.000 0.464 36 F N 0.667 120.562 119.950 -0.092 0.000 2.596 36 F HA 0.541 5.066 4.527 -0.002 0.000 0.311 36 F C -1.764 174.006 175.800 -0.050 0.000 1.116 36 F CA -0.641 57.349 58.000 -0.017 0.000 0.957 36 F CB 2.548 41.597 39.000 0.083 0.000 1.250 36 F HN 0.699 nan 8.300 nan 0.000 0.444 37 D N 2.928 122.935 120.400 -0.654 0.000 2.696 37 D HA 0.203 4.842 4.640 -0.002 0.000 0.251 37 D C 0.534 176.557 176.300 -0.462 0.000 1.188 37 D CA 0.038 53.812 54.000 -0.377 0.000 0.876 37 D CB 2.432 43.080 40.800 -0.254 0.000 1.334 37 D HN 0.560 nan 8.370 nan 0.000 0.540 38 S N 2.383 118.026 115.700 -0.094 0.000 2.393 38 S HA -0.213 4.255 4.470 -0.002 0.000 0.235 38 S C 0.595 175.160 174.600 -0.057 0.000 1.061 38 S CA 1.489 59.726 58.200 0.061 0.000 1.129 38 S CB -0.044 63.258 63.200 0.170 0.000 1.011 38 S HN 0.559 nan 8.310 nan 0.000 0.436 39 D N 1.355 121.714 120.400 -0.069 0.000 2.889 39 D HA 0.484 5.123 4.640 -0.002 0.000 0.243 39 D C -0.023 176.215 176.300 -0.102 0.000 1.270 39 D CA 0.172 54.133 54.000 -0.064 0.000 0.838 39 D CB 0.203 40.984 40.800 -0.032 0.000 1.040 39 D HN 0.395 nan 8.370 nan 0.000 0.480 40 A N 0.098 122.818 122.820 -0.166 0.000 2.248 40 A HA 0.693 5.012 4.320 -0.002 0.000 0.316 40 A C 1.175 178.688 177.584 -0.117 0.000 1.101 40 A CA -0.276 51.664 52.037 -0.162 0.000 0.875 40 A CB 1.173 20.028 19.000 -0.241 0.000 1.207 40 A HN 0.177 nan 8.150 nan 0.000 0.504 41 A N -0.473 122.291 122.820 -0.094 0.000 2.044 41 A HA 0.151 4.469 4.320 -0.002 0.000 0.213 41 A C 2.141 179.693 177.584 -0.054 0.000 1.169 41 A CA 1.594 53.594 52.037 -0.062 0.000 0.724 41 A CB -0.734 18.235 19.000 -0.052 0.000 0.840 41 A HN 1.384 nan 8.150 nan 0.000 0.463 42 S N -1.583 114.074 115.700 -0.071 0.000 2.395 42 S HA -0.077 4.392 4.470 -0.002 0.000 0.225 42 S C 0.909 175.504 174.600 -0.008 0.000 1.027 42 S CA 0.781 58.954 58.200 -0.045 0.000 0.965 42 S CB -0.254 62.910 63.200 -0.060 0.000 0.812 42 S HN 0.464 nan 8.310 nan 0.000 0.482 43 Q N 0.558 120.327 119.800 -0.051 0.000 2.457 43 Q HA -0.159 4.180 4.340 -0.002 0.000 0.283 43 Q C -0.464 175.708 176.000 0.288 0.000 1.234 43 Q CA 0.900 56.731 55.803 0.046 0.000 0.877 43 Q CB -1.207 27.587 28.738 0.093 0.000 1.250 43 Q HN 0.729 nan 8.270 nan 0.000 0.481 44 R N -0.762 119.888 120.500 0.249 0.000 2.855 44 R HA 0.577 4.916 4.340 -0.002 0.000 0.266 44 R C -0.226 176.308 176.300 0.388 0.000 1.034 44 R CA -1.234 55.054 56.100 0.313 0.000 0.944 44 R CB 0.774 31.172 30.300 0.163 0.000 1.219 44 R HN 0.069 nan 8.270 nan 0.000 0.474 45 M N 1.845 121.677 119.600 0.387 0.000 2.227 45 M HA 0.111 4.590 4.480 -0.002 0.000 0.349 45 M C -0.747 175.751 176.300 0.329 0.000 1.443 45 M CA 0.888 56.429 55.300 0.402 0.000 1.110 45 M CB 0.425 33.224 32.600 0.332 0.000 1.773 45 M HN 0.345 nan 8.290 nan 0.000 0.463 46 E N 6.075 126.372 120.200 0.161 0.000 2.214 46 E HA 0.475 4.824 4.350 -0.002 0.000 0.274 46 E C -2.472 174.104 176.600 -0.041 0.000 0.977 46 E CA -1.975 54.383 56.400 -0.070 0.000 0.827 46 E CB 0.968 30.605 29.700 -0.105 0.000 1.130 46 E HN 0.436 nan 8.360 nan 0.000 0.394 47 P HA 0.213 nan 4.420 nan 0.000 0.284 47 P C -0.330 176.879 177.300 -0.151 0.000 1.253 47 P CA -0.400 62.632 63.100 -0.112 0.000 0.800 47 P CB 0.819 32.333 31.700 -0.311 0.000 0.961 48 R N 1.186 121.585 120.500 -0.168 0.000 2.549 48 R HA 0.556 4.894 4.340 -0.002 0.000 0.361 48 R C -0.358 175.808 176.300 -0.222 0.000 0.969 48 R CA -0.196 55.788 56.100 -0.194 0.000 1.158 48 R CB 0.666 30.840 30.300 -0.211 0.000 1.456 48 R HN 0.473 nan 8.270 nan 0.000 0.540 49 A N 0.922 123.560 122.820 -0.304 0.000 2.459 49 A HA 0.589 4.907 4.320 -0.002 0.000 0.296 49 A C -2.397 174.917 177.584 -0.449 0.000 1.039 49 A CA -1.154 50.626 52.037 -0.429 0.000 0.698 49 A CB 2.061 20.595 19.000 -0.777 0.000 1.261 49 A HN -0.191 nan 8.150 nan 0.000 0.405 50 P HA -0.142 nan 4.420 nan 0.000 0.216 50 P C 1.354 178.647 177.300 -0.012 0.000 1.150 50 P CA 1.597 64.648 63.100 -0.080 0.000 0.837 50 P CB -0.021 31.695 31.700 0.027 0.000 0.786 51 W N -1.448 119.873 121.300 0.034 0.000 2.611 51 W HA 0.039 4.697 4.660 -0.003 0.000 0.251 51 W C 1.104 177.659 176.519 0.060 0.000 1.265 51 W CA 0.081 57.450 57.345 0.040 0.000 1.295 51 W CB -1.299 28.170 29.460 0.015 0.000 1.129 51 W HN -0.024 nan 8.180 nan 0.000 0.630 52 I N 1.194 121.606 120.570 -0.263 0.000 3.462 52 I HA -0.014 4.155 4.170 -0.002 0.000 0.290 52 I C 2.305 178.556 176.117 0.223 0.000 1.236 52 I CA 0.737 61.963 61.300 -0.123 0.000 1.418 52 I CB -0.229 37.586 38.000 -0.307 0.000 1.102 52 I HN -0.162 nan 8.210 nan 0.000 0.441 53 E N 0.533 120.803 120.200 0.117 0.000 2.160 53 E HA -0.301 4.048 4.350 -0.002 0.000 0.195 53 E C 1.882 178.607 176.600 0.207 0.000 0.991 53 E CA 1.482 57.961 56.400 0.130 0.000 0.810 53 E CB -0.193 29.510 29.700 0.005 0.000 0.742 53 E HN 0.692 nan 8.360 nan 0.000 0.466 54 Q N 1.121 121.028 119.800 0.177 0.000 2.291 54 Q HA -0.097 4.241 4.340 -0.002 0.000 0.206 54 Q C 0.190 176.307 176.000 0.195 0.000 0.976 54 Q CA 0.706 56.609 55.803 0.166 0.000 0.875 54 Q CB -0.185 28.642 28.738 0.148 0.000 0.927 54 Q HN 0.071 nan 8.270 nan 0.000 0.450 55 E N 2.080 122.407 120.200 0.211 0.000 2.465 55 E HA 0.101 4.450 4.350 -0.002 0.000 0.260 55 E C 0.374 177.168 176.600 0.324 0.000 0.980 55 E CA 0.700 57.136 56.400 0.061 0.000 0.927 55 E CB 0.456 29.732 29.700 -0.708 0.000 0.934 55 E HN 0.381 nan 8.360 nan 0.000 0.459 56 G N 3.862 112.801 108.800 0.232 0.000 2.732 56 G HA2 0.058 4.016 3.960 -0.002 0.000 0.244 56 G HA3 0.058 4.016 3.960 -0.002 0.000 0.244 56 G C -1.511 173.645 174.900 0.427 0.000 1.226 56 G CA -0.884 44.389 45.100 0.288 0.000 0.860 56 G HN 0.308 nan 8.290 nan 0.000 0.583 57 P HA -0.073 nan 4.420 nan 0.000 0.215 57 P C 1.516 179.004 177.300 0.313 0.000 1.157 57 P CA 1.404 64.714 63.100 0.349 0.000 0.868 57 P CB 0.138 31.965 31.700 0.212 0.000 0.788 58 E N -1.913 118.428 120.200 0.235 0.000 2.233 58 E HA -0.259 4.090 4.350 -0.002 0.000 0.199 58 E C 1.902 178.622 176.600 0.200 0.000 1.004 58 E CA 1.102 57.617 56.400 0.191 0.000 0.819 58 E CB -0.611 29.187 29.700 0.164 0.000 0.738 58 E HN 0.396 nan 8.360 nan 0.000 0.478 59 Y N -0.599 119.740 120.300 0.063 0.000 2.138 59 Y HA -0.192 4.357 4.550 -0.002 0.000 0.286 59 Y C 1.728 177.533 175.900 -0.159 0.000 1.115 59 Y CA 1.421 59.467 58.100 -0.090 0.000 1.105 59 Y CB -0.577 37.740 38.460 -0.238 0.000 1.004 59 Y HN -0.000 nan 8.280 nan 0.000 0.494 60 W N 1.567 123.012 121.300 0.242 0.000 2.321 60 W HA -0.246 4.412 4.660 -0.002 0.000 0.306 60 W C 2.121 178.634 176.519 -0.010 0.000 1.217 60 W CA 1.414 58.801 57.345 0.071 0.000 1.257 60 W CB -0.458 29.102 29.460 0.168 0.000 1.145 60 W HN 0.174 nan 8.180 nan 0.000 0.509 61 D N -0.604 119.933 120.400 0.229 0.000 2.117 61 D HA -0.128 4.511 4.640 -0.002 0.000 0.197 61 D C 2.335 178.661 176.300 0.042 0.000 0.987 61 D CA 1.771 55.852 54.000 0.134 0.000 0.829 61 D CB -1.207 39.667 40.800 0.124 0.000 0.961 61 D HN 0.251 nan 8.370 nan 0.000 0.460 62 G N 1.400 110.191 108.800 -0.015 0.000 2.511 62 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.216 62 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.216 62 G C 1.504 176.308 174.900 -0.160 0.000 1.218 62 G CA 0.606 45.657 45.100 -0.081 0.000 0.788 62 G HN 0.159 nan 8.290 nan 0.000 0.560 63 E N 0.364 120.366 120.200 -0.330 0.000 2.110 63 E HA -0.094 4.255 4.350 -0.002 0.000 0.193 63 E C 2.780 179.281 176.600 -0.165 0.000 0.988 63 E CA 1.409 57.613 56.400 -0.326 0.000 0.804 63 E CB -0.820 28.559 29.700 -0.536 0.000 0.745 63 E HN 0.354 nan 8.360 nan 0.000 0.458 64 T N 1.338 115.857 114.554 -0.060 0.000 2.720 64 T HA -0.166 4.182 4.350 -0.002 0.000 0.268 64 T C 1.932 176.588 174.700 -0.075 0.000 1.037 64 T CA 1.287 63.385 62.100 -0.005 0.000 1.144 64 T CB -0.078 68.857 68.868 0.113 0.000 0.864 64 T HN 0.141 nan 8.240 nan 0.000 0.444 65 R N 1.098 121.570 120.500 -0.046 0.000 2.096 65 R HA -0.103 4.235 4.340 -0.002 0.000 0.229 65 R C 2.474 178.738 176.300 -0.061 0.000 1.134 65 R CA 1.702 57.779 56.100 -0.038 0.000 0.917 65 R CB -0.151 30.139 30.300 -0.017 0.000 0.832 65 R HN 0.330 nan 8.270 nan 0.000 0.430 66 K N -0.173 120.191 120.400 -0.059 0.000 2.113 66 K HA -0.144 4.175 4.320 -0.002 0.000 0.208 66 K C 2.030 178.629 176.600 -0.003 0.000 1.047 66 K CA 1.413 57.696 56.287 -0.008 0.000 0.928 66 K CB -0.314 32.164 32.500 -0.036 0.000 0.716 66 K HN 0.091 nan 8.250 nan 0.000 0.446 67 V N 2.771 122.571 119.914 -0.190 0.000 2.343 67 V HA -0.267 3.852 4.120 -0.002 0.000 0.247 67 V C 2.067 177.962 176.094 -0.331 0.000 1.051 67 V CA 1.847 63.975 62.300 -0.286 0.000 1.036 67 V CB -0.280 31.316 31.823 -0.378 0.000 0.654 67 V HN 0.382 nan 8.190 nan 0.000 0.451 68 K N 0.453 120.624 120.400 -0.382 0.000 2.288 68 K HA 0.033 4.352 4.320 -0.002 0.000 0.201 68 K C 2.065 178.546 176.600 -0.198 0.000 1.048 68 K CA 1.319 57.407 56.287 -0.332 0.000 0.956 68 K CB -0.472 31.910 32.500 -0.195 0.000 0.746 68 K HN 0.433 nan 8.250 nan 0.000 0.461 69 A N 1.977 124.739 122.820 -0.097 0.000 1.930 69 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 69 A C 1.589 179.099 177.584 -0.122 0.000 1.175 69 A CA 1.355 53.345 52.037 -0.078 0.000 0.627 69 A CB -0.748 18.227 19.000 -0.042 0.000 0.815 69 A HN 0.357 nan 8.150 nan 0.000 0.443 70 H N -0.810 118.111 119.070 -0.248 0.000 2.421 70 H HA -0.059 4.495 4.556 -0.002 0.000 0.298 70 H C 2.553 177.544 175.328 -0.562 0.000 1.087 70 H CA 1.453 57.329 56.048 -0.288 0.000 1.330 70 H CB -0.071 29.552 29.762 -0.231 0.000 1.388 70 H HN 0.506 nan 8.280 nan 0.000 0.526 71 S N -0.040 115.255 115.700 -0.674 0.000 2.335 71 S HA -0.178 4.291 4.470 -0.002 0.000 0.217 71 S C 1.949 176.372 174.600 -0.294 0.000 1.032 71 S CA 1.193 58.895 58.200 -0.830 0.000 0.985 71 S CB -0.023 62.825 63.200 -0.587 0.000 0.896 71 S HN 0.494 nan 8.310 nan 0.000 0.445 72 Q N 0.168 119.863 119.800 -0.174 0.000 2.077 72 Q HA -0.130 4.209 4.340 -0.002 0.000 0.206 72 Q C 2.331 178.306 176.000 -0.043 0.000 0.989 72 Q CA 2.149 57.906 55.803 -0.077 0.000 0.853 72 Q CB -0.846 27.853 28.738 -0.064 0.000 0.907 72 Q HN 0.504 nan 8.270 nan 0.000 0.418 73 T N 0.116 114.643 114.554 -0.044 0.000 2.665 73 T HA -0.201 4.148 4.350 -0.002 0.000 0.268 73 T C 1.434 176.180 174.700 0.076 0.000 1.035 73 T CA 1.902 64.007 62.100 0.008 0.000 1.151 73 T CB -0.388 68.484 68.868 0.007 0.000 0.862 73 T HN 0.365 nan 8.240 nan 0.000 0.438 74 H N 0.886 119.933 119.070 -0.038 0.000 2.491 74 H HA 0.056 4.610 4.556 -0.002 0.000 0.290 74 H C 2.385 177.762 175.328 0.081 0.000 1.050 74 H CA 0.964 57.059 56.048 0.080 0.000 1.309 74 H CB -0.032 29.812 29.762 0.138 0.000 1.392 74 H HN 0.396 nan 8.280 nan 0.000 0.554 75 R N -0.096 120.477 120.500 0.121 0.000 2.161 75 R HA 0.029 4.367 4.340 -0.002 0.000 0.213 75 R C 1.522 177.847 176.300 0.043 0.000 1.055 75 R CA 0.946 57.100 56.100 0.091 0.000 0.996 75 R CB -0.528 29.811 30.300 0.066 0.000 0.901 75 R HN 0.138 nan 8.270 nan 0.000 0.456 76 V N 2.618 122.541 119.914 0.014 0.000 2.307 76 V HA -0.212 3.907 4.120 -0.002 0.000 0.245 76 V C 1.554 177.614 176.094 -0.056 0.000 1.045 76 V CA 2.196 64.480 62.300 -0.028 0.000 1.024 76 V CB -0.528 31.273 31.823 -0.037 0.000 0.651 76 V HN 0.220 nan 8.190 nan 0.000 0.449 77 D N 0.286 120.662 120.400 -0.039 0.000 2.116 77 D HA -0.179 4.459 4.640 -0.002 0.000 0.193 77 D C 2.122 178.372 176.300 -0.083 0.000 0.998 77 D CA 1.376 55.332 54.000 -0.074 0.000 0.836 77 D CB -0.401 40.403 40.800 0.006 0.000 0.951 77 D HN 0.319 nan 8.370 nan 0.000 0.449 78 L N 0.352 121.588 121.223 0.023 0.000 2.012 78 L HA -0.123 4.215 4.340 -0.002 0.000 0.210 78 L C 2.603 179.456 176.870 -0.028 0.000 1.073 78 L CA 1.610 56.489 54.840 0.065 0.000 0.748 78 L CB -0.873 41.274 42.059 0.146 0.000 0.891 78 L HN 0.129 nan 8.230 nan 0.000 0.431 79 G N -1.094 107.680 108.800 -0.043 0.000 2.446 79 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.217 79 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.217 79 G C 1.578 176.362 174.900 -0.192 0.000 1.168 79 G CA 1.372 46.423 45.100 -0.082 0.000 0.771 79 G HN 0.284 nan 8.290 nan 0.000 0.551 80 T N 0.966 115.359 114.554 -0.269 0.000 2.788 80 T HA -0.059 4.289 4.350 -0.002 0.000 0.268 80 T C 2.274 176.542 174.700 -0.721 0.000 1.044 80 T CA 0.816 62.619 62.100 -0.496 0.000 1.139 80 T CB -0.152 68.440 68.868 -0.460 0.000 0.867 80 T HN 0.043 nan 8.240 nan 0.000 0.454 81 L N 0.856 121.768 121.223 -0.520 0.000 2.217 81 L HA 0.148 4.487 4.340 -0.002 0.000 0.211 81 L C 2.422 179.107 176.870 -0.308 0.000 1.107 81 L CA 1.327 55.836 54.840 -0.552 0.000 0.783 81 L CB -0.631 40.872 42.059 -0.927 0.000 0.919 81 L HN 0.132 nan 8.230 nan 0.000 0.442 82 R N -0.780 119.593 120.500 -0.212 0.000 2.115 82 R HA -0.093 4.245 4.340 -0.002 0.000 0.226 82 R C 2.169 178.413 176.300 -0.094 0.000 1.100 82 R CA 1.192 57.239 56.100 -0.088 0.000 0.980 82 R CB -0.401 29.861 30.300 -0.062 0.000 0.875 82 R HN 0.397 nan 8.270 nan 0.000 0.445 83 G N -0.024 108.646 108.800 -0.217 0.000 2.404 83 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.215 83 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.215 83 G C 0.894 175.697 174.900 -0.162 0.000 1.174 83 G CA 0.594 45.571 45.100 -0.206 0.000 0.780 83 G HN 0.266 nan 8.290 nan 0.000 0.537 84 Y N 0.368 120.495 120.300 -0.288 0.000 2.081 84 Y HA -0.132 4.417 4.550 -0.002 0.000 0.280 84 Y C 2.466 178.061 175.900 -0.509 0.000 1.163 84 Y CA 0.722 58.539 58.100 -0.471 0.000 1.135 84 Y CB -1.064 36.943 38.460 -0.756 0.000 0.970 84 Y HN 0.324 nan 8.280 nan 0.000 0.498 85 Y N -0.446 119.903 120.300 0.082 0.000 2.529 85 Y HA 0.078 4.627 4.550 -0.002 0.000 0.290 85 Y C 0.891 176.811 175.900 0.034 0.000 1.177 85 Y CA 0.043 58.178 58.100 0.059 0.000 1.305 85 Y CB -0.775 37.735 38.460 0.083 0.000 1.047 85 Y HN 0.113 nan 8.280 nan 0.000 0.522 86 N N 1.782 120.531 118.700 0.082 0.000 2.671 86 N HA -0.231 4.508 4.740 -0.002 0.000 0.261 86 N C -1.055 174.502 175.510 0.078 0.000 1.053 86 N CA 0.481 53.563 53.050 0.053 0.000 0.732 86 N CB -0.804 37.710 38.487 0.044 0.000 0.887 86 N HN 0.504 nan 8.380 nan 0.000 0.546 87 Q N -0.191 119.654 119.800 0.074 0.000 2.235 87 Q HA 0.465 4.804 4.340 -0.002 0.000 0.256 87 Q C 0.208 176.259 176.000 0.085 0.000 0.951 87 Q CA -0.734 55.123 55.803 0.090 0.000 0.890 87 Q CB 1.319 30.084 28.738 0.044 0.000 1.279 87 Q HN 0.529 nan 8.270 nan 0.000 0.444 88 S N 0.740 116.505 115.700 0.110 0.000 2.564 88 S HA 0.049 4.517 4.470 -0.002 0.000 0.278 88 S C 0.682 175.347 174.600 0.109 0.000 1.333 88 S CA -0.489 57.764 58.200 0.088 0.000 1.048 88 S CB 0.807 64.051 63.200 0.074 0.000 0.900 88 S HN 0.640 nan 8.310 nan 0.000 0.505 89 E N 1.975 122.219 120.200 0.075 0.000 2.396 89 E HA -0.163 4.185 4.350 -0.002 0.000 0.200 89 E C 2.085 178.733 176.600 0.081 0.000 1.023 89 E CA 0.989 57.435 56.400 0.076 0.000 0.857 89 E CB -0.430 29.298 29.700 0.047 0.000 0.775 89 E HN 0.822 nan 8.360 nan 0.000 0.525 90 A N 1.834 124.697 122.820 0.072 0.000 1.834 90 A HA -0.052 4.267 4.320 -0.002 0.000 0.216 90 A C 1.666 179.275 177.584 0.043 0.000 1.203 90 A CA 1.480 53.547 52.037 0.050 0.000 0.621 90 A CB -1.148 17.876 19.000 0.040 0.000 0.841 90 A HN 0.299 nan 8.150 nan 0.000 0.446 91 G N -1.072 107.755 108.800 0.045 0.000 2.636 91 G HA2 0.395 4.354 3.960 -0.002 0.000 0.246 91 G HA3 0.395 4.354 3.960 -0.002 0.000 0.246 91 G C 0.149 174.991 174.900 -0.096 0.000 1.216 91 G CA 0.548 45.616 45.100 -0.054 0.000 0.854 91 G HN 0.533 nan 8.290 nan 0.000 0.572 92 S N -0.685 114.876 115.700 -0.232 0.000 2.646 92 S HA 0.632 5.101 4.470 -0.002 0.000 0.276 92 S C -0.589 173.731 174.600 -0.467 0.000 1.222 92 S CA -0.583 57.512 58.200 -0.175 0.000 1.014 92 S CB 0.601 63.737 63.200 -0.106 0.000 0.991 92 S HN 0.650 nan 8.310 nan 0.000 0.533 93 H N -0.312 118.749 119.070 -0.015 0.000 3.012 93 H HA 0.455 5.009 4.556 -0.002 0.000 0.367 93 H C -0.917 174.377 175.328 -0.056 0.000 1.211 93 H CA -0.614 55.376 56.048 -0.097 0.000 1.139 93 H CB 1.955 31.672 29.762 -0.076 0.000 1.838 93 H HN 0.508 nan 8.280 nan 0.000 0.550 94 T N 1.650 116.188 114.554 -0.027 0.000 2.829 94 T HA 0.461 4.810 4.350 -0.002 0.000 0.280 94 T C -1.000 173.747 174.700 0.078 0.000 0.999 94 T CA -0.703 61.414 62.100 0.028 0.000 0.983 94 T CB 1.483 70.341 68.868 -0.015 0.000 0.968 94 T HN 0.334 nan 8.240 nan 0.000 0.446 95 V N 3.702 123.706 119.914 0.151 0.000 2.540 95 V HA 0.688 4.806 4.120 -0.002 0.000 0.302 95 V C -1.545 174.576 176.094 0.044 0.000 1.035 95 V CA -0.413 61.944 62.300 0.095 0.000 0.873 95 V CB 1.700 33.618 31.823 0.157 0.000 0.992 95 V HN 0.938 nan 8.190 nan 0.000 0.428 96 Q N 5.589 125.311 119.800 -0.129 0.000 2.331 96 Q HA 0.648 4.987 4.340 -0.002 0.000 0.272 96 Q C -1.011 174.939 176.000 -0.084 0.000 1.062 96 Q CA -0.587 55.222 55.803 0.010 0.000 0.806 96 Q CB 2.986 31.755 28.738 0.051 0.000 1.312 96 Q HN 0.853 nan 8.270 nan 0.000 0.431 97 R N 2.311 122.929 120.500 0.196 0.000 2.771 97 R HA 0.760 5.099 4.340 -0.002 0.000 0.274 97 R C -1.714 174.769 176.300 0.304 0.000 0.987 97 R CA -0.702 55.578 56.100 0.299 0.000 0.908 97 R CB 1.779 32.404 30.300 0.541 0.000 1.213 97 R HN 0.625 nan 8.270 nan 0.000 0.468 98 M N 4.188 123.880 119.600 0.153 0.000 2.325 98 M HA 0.315 4.794 4.480 -0.002 0.000 0.285 98 M C -2.246 174.081 176.300 0.045 0.000 1.119 98 M CA -0.555 54.664 55.300 -0.135 0.000 0.959 98 M CB 1.817 34.167 32.600 -0.416 0.000 1.737 98 M HN 0.739 nan 8.290 nan 0.000 0.486 99 Y N 1.408 121.809 120.300 0.167 0.000 2.638 99 Y HA 0.953 5.502 4.550 -0.002 0.000 0.335 99 Y C -0.427 175.762 175.900 0.481 0.000 1.155 99 Y CA -0.572 57.720 58.100 0.321 0.000 1.046 99 Y CB 0.951 39.511 38.460 0.167 0.000 1.303 99 Y HN 1.035 nan 8.280 nan 0.000 0.460 100 G N -0.763 108.505 108.800 0.780 0.000 2.343 100 G HA2 0.466 4.425 3.960 -0.002 0.000 0.289 100 G HA3 0.466 4.425 3.960 -0.002 0.000 0.289 100 G C -1.611 173.391 174.900 0.170 0.000 1.295 100 G CA -0.461 45.017 45.100 0.631 0.000 0.869 100 G HN 1.623 nan 8.290 nan 0.000 0.522 101 c N -0.773 117.932 118.600 0.175 0.000 2.707 101 c HA 0.904 5.473 4.570 -0.002 0.000 0.313 101 c C -0.920 173.206 174.090 0.060 0.000 1.209 101 c CA -1.254 55.093 56.329 0.030 0.000 1.635 101 c CB 1.807 44.413 42.510 0.160 0.000 2.206 101 c HN 0.704 nan 8.230 nan 0.000 0.485 102 D N 0.642 120.995 120.400 -0.077 0.000 2.185 102 D HA 0.658 5.296 4.640 -0.002 0.000 0.247 102 D C -0.983 175.241 176.300 -0.127 0.000 1.027 102 D CA -0.030 53.947 54.000 -0.038 0.000 0.861 102 D CB 2.266 43.035 40.800 -0.051 0.000 1.202 102 D HN 0.518 nan 8.370 nan 0.000 0.453 103 V N 1.486 121.385 119.914 -0.025 0.000 2.638 103 V HA 0.583 4.701 4.120 -0.002 0.000 0.306 103 V C 0.741 176.867 176.094 0.055 0.000 1.052 103 V CA -0.482 61.822 62.300 0.008 0.000 0.885 103 V CB 2.001 33.847 31.823 0.037 0.000 0.999 103 V HN 0.629 nan 8.190 nan 0.000 0.424 104 G N 2.924 111.765 108.800 0.069 0.000 2.529 104 G HA2 0.206 4.164 3.960 -0.002 0.000 0.277 104 G HA3 0.206 4.164 3.960 -0.002 0.000 0.277 104 G C 1.304 176.322 174.900 0.198 0.000 1.383 104 G CA 0.446 45.603 45.100 0.095 0.000 1.050 104 G HN 1.065 nan 8.290 nan 0.000 0.526 105 S N -0.488 115.313 115.700 0.168 0.000 2.368 105 S HA -0.082 4.387 4.470 -0.002 0.000 0.224 105 S C 0.686 175.446 174.600 0.266 0.000 1.029 105 S CA 1.273 59.602 58.200 0.216 0.000 0.988 105 S CB -0.601 62.669 63.200 0.117 0.000 0.838 105 S HN 0.726 nan 8.310 nan 0.000 0.462 106 D N 0.310 120.809 120.400 0.165 0.000 2.339 106 D HA 0.137 4.775 4.640 -0.002 0.000 0.245 106 D C -0.769 175.715 176.300 0.307 0.000 1.115 106 D CA -0.738 53.313 54.000 0.086 0.000 0.917 106 D CB 0.048 40.871 40.800 0.038 0.000 1.192 106 D HN 0.287 nan 8.370 nan 0.000 0.428 107 W N 1.520 122.818 121.300 -0.003 0.000 1.564 107 W HA 0.224 4.882 4.660 -0.002 0.000 0.448 107 W C 0.017 176.546 176.519 0.016 0.000 0.601 107 W CA -0.686 56.658 57.345 -0.003 0.000 2.326 107 W CB -1.082 28.356 29.460 -0.038 0.000 1.355 107 W HN 0.103 nan 8.180 nan 0.000 0.382 108 R N 0.497 121.133 120.500 0.228 0.000 2.532 108 R HA 0.312 4.650 4.340 -0.002 0.000 0.295 108 R C -0.142 176.252 176.300 0.157 0.000 0.968 108 R CA -1.320 54.883 56.100 0.172 0.000 0.916 108 R CB 1.488 31.863 30.300 0.125 0.000 1.124 108 R HN -0.089 nan 8.270 nan 0.000 0.463 109 F N 2.000 121.976 119.950 0.045 0.000 2.647 109 F HA -0.187 4.338 4.527 -0.002 0.000 0.363 109 F C 0.542 176.359 175.800 0.028 0.000 1.130 109 F CA 1.094 59.107 58.000 0.023 0.000 1.351 109 F CB 0.452 39.451 39.000 -0.001 0.000 1.026 109 F HN 0.475 nan 8.300 nan 0.000 0.607 110 L N 2.848 123.367 121.223 -1.173 0.000 2.753 110 L HA 0.351 4.690 4.340 -0.002 0.000 0.238 110 L C 0.309 176.623 176.870 -0.926 0.000 1.028 110 L CA -0.170 54.236 54.840 -0.724 0.000 0.966 110 L CB 0.383 42.243 42.059 -0.332 0.000 1.681 110 L HN 0.621 nan 8.230 nan 0.000 0.511 111 R N -1.768 118.010 120.500 -1.203 0.000 2.762 111 R HA 0.620 4.959 4.340 -0.002 0.000 0.271 111 R C -1.367 174.710 176.300 -0.371 0.000 1.038 111 R CA -0.373 55.388 56.100 -0.565 0.000 0.906 111 R CB 1.977 32.185 30.300 -0.153 0.000 1.259 111 R HN 0.032 nan 8.270 nan 0.000 0.457 112 G N 0.413 109.101 108.800 -0.187 0.000 2.720 112 G HA2 0.629 4.587 3.960 -0.002 0.000 0.295 112 G HA3 0.629 4.587 3.960 -0.002 0.000 0.295 112 G C -2.118 172.555 174.900 -0.379 0.000 1.437 112 G CA -0.535 44.367 45.100 -0.330 0.000 0.886 112 G HN 0.419 nan 8.290 nan 0.000 0.509 113 Y N -0.988 119.476 120.300 0.273 0.000 2.521 113 Y HA 0.704 5.253 4.550 -0.002 0.000 0.332 113 Y C -0.089 176.024 175.900 0.354 0.000 1.121 113 Y CA -1.288 56.968 58.100 0.260 0.000 1.037 113 Y CB 1.046 39.625 38.460 0.198 0.000 1.330 113 Y HN 0.731 nan 8.280 nan 0.000 0.452 114 H N 1.143 120.498 119.070 0.474 0.000 4.634 114 H HA 0.376 4.931 4.556 -0.002 0.000 0.143 114 H C -0.675 174.974 175.328 0.534 0.000 1.374 114 H CA 1.466 57.829 56.048 0.525 0.000 1.270 114 H CB 0.467 30.520 29.762 0.485 0.000 1.619 114 H HN 0.785 nan 8.280 nan 0.000 0.354 115 Q N -0.876 119.364 119.800 0.732 0.000 3.224 115 Q HA -0.231 4.108 4.340 -0.002 0.000 0.027 115 Q C -1.893 174.440 176.000 0.554 0.000 1.704 115 Q CA 0.420 56.570 55.803 0.578 0.000 0.244 115 Q CB -1.673 27.303 28.738 0.397 0.000 0.584 115 Q HN 0.551 nan 8.270 nan 0.000 0.322 116 Y N 1.497 122.039 120.300 0.403 0.000 2.581 116 Y HA 0.842 5.391 4.550 -0.002 0.000 0.345 116 Y C -1.076 175.022 175.900 0.329 0.000 1.036 116 Y CA 0.066 58.386 58.100 0.366 0.000 1.042 116 Y CB 2.351 41.061 38.460 0.416 0.000 1.289 116 Y HN 1.024 nan 8.280 nan 0.000 0.471 117 A N 3.051 126.028 122.820 0.261 0.000 2.520 117 A HA 0.595 4.913 4.320 -0.002 0.000 0.298 117 A C -2.657 175.070 177.584 0.239 0.000 1.051 117 A CA -0.521 51.691 52.037 0.293 0.000 0.690 117 A CB 1.046 20.153 19.000 0.178 0.000 1.281 117 A HN 0.654 nan 8.150 nan 0.000 0.402 118 Y N 1.427 121.804 120.300 0.127 0.000 2.341 118 Y HA 0.456 5.005 4.550 -0.002 0.000 0.338 118 Y C -0.111 175.793 175.900 0.007 0.000 0.965 118 Y CA -0.738 57.379 58.100 0.029 0.000 1.108 118 Y CB 1.151 39.583 38.460 -0.047 0.000 1.180 118 Y HN 0.886 nan 8.280 nan 0.000 0.458 119 D N 4.368 124.521 120.400 -0.412 0.000 2.708 119 D HA -0.188 4.451 4.640 -0.002 0.000 0.236 119 D C 1.182 177.402 176.300 -0.134 0.000 1.146 119 D CA 1.918 55.714 54.000 -0.339 0.000 0.662 119 D CB -1.166 39.351 40.800 -0.472 0.000 1.059 119 D HN 1.204 nan 8.370 nan 0.000 0.428 120 G N -1.073 107.694 108.800 -0.056 0.000 2.179 120 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.260 120 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.260 120 G C 0.348 175.263 174.900 0.026 0.000 0.977 120 G CA 0.816 45.910 45.100 -0.010 0.000 0.641 120 G HN 0.513 nan 8.290 nan 0.000 0.533 121 K N 0.404 120.836 120.400 0.053 0.000 2.281 121 K HA 0.468 4.787 4.320 -0.002 0.000 0.242 121 K C -0.994 175.703 176.600 0.162 0.000 0.971 121 K CA -0.944 55.397 56.287 0.090 0.000 0.834 121 K CB 1.250 33.799 32.500 0.082 0.000 1.181 121 K HN 0.121 nan 8.250 nan 0.000 0.435 122 D N 1.201 121.699 120.400 0.162 0.000 2.425 122 D HA -0.020 4.619 4.640 -0.002 0.000 0.247 122 D C 0.087 176.556 176.300 0.283 0.000 1.147 122 D CA 0.340 54.468 54.000 0.214 0.000 0.879 122 D CB 0.433 41.331 40.800 0.163 0.000 1.179 122 D HN 0.407 nan 8.370 nan 0.000 0.456 123 Y N 3.142 123.570 120.300 0.213 0.000 2.259 123 Y HA 0.409 4.958 4.550 -0.002 0.000 0.285 123 Y C 0.069 176.035 175.900 0.109 0.000 1.130 123 Y CA 0.312 58.525 58.100 0.188 0.000 1.144 123 Y CB 0.440 39.074 38.460 0.289 0.000 1.093 123 Y HN 0.413 nan 8.280 nan 0.000 0.507 124 I N 0.536 121.174 120.570 0.115 0.000 2.752 124 I HA 0.615 4.783 4.170 -0.002 0.000 0.295 124 I C -1.790 174.526 176.117 0.332 0.000 1.219 124 I CA -0.974 60.335 61.300 0.016 0.000 1.030 124 I CB 1.947 39.751 38.000 -0.326 0.000 1.259 124 I HN 0.174 nan 8.210 nan 0.000 0.423 125 A N 6.235 129.295 122.820 0.400 0.000 2.449 125 A HA 0.678 4.996 4.320 -0.002 0.000 0.302 125 A C -1.641 176.309 177.584 0.610 0.000 1.048 125 A CA -0.546 51.799 52.037 0.513 0.000 0.708 125 A CB 1.676 20.883 19.000 0.345 0.000 1.274 125 A HN 0.609 nan 8.150 nan 0.000 0.410 126 L N 1.721 123.292 121.223 0.580 0.000 2.410 126 L HA 0.276 4.615 4.340 -0.002 0.000 0.273 126 L C 0.510 177.422 176.870 0.071 0.000 1.144 126 L CA 0.465 55.367 54.840 0.103 0.000 0.863 126 L CB 0.014 42.020 42.059 -0.088 0.000 1.140 126 L HN 0.694 nan 8.230 nan 0.000 0.463 127 K N 3.487 123.864 120.400 -0.038 0.000 2.319 127 K HA -0.025 4.293 4.320 -0.002 0.000 0.265 127 K C 1.044 177.651 176.600 0.013 0.000 1.000 127 K CA 0.175 56.474 56.287 0.019 0.000 0.943 127 K CB 0.521 33.021 32.500 0.000 0.000 0.950 127 K HN 0.718 nan 8.250 nan 0.000 0.485 128 E N 2.116 122.353 120.200 0.061 0.000 2.187 128 E HA -0.268 4.081 4.350 -0.002 0.000 0.199 128 E C 0.608 177.235 176.600 0.045 0.000 1.004 128 E CA 1.817 58.263 56.400 0.075 0.000 0.813 128 E CB 0.071 29.818 29.700 0.079 0.000 0.736 128 E HN 0.617 nan 8.360 nan 0.000 0.468 129 D N 0.803 121.209 120.400 0.009 0.000 2.371 129 D HA -0.159 4.480 4.640 -0.002 0.000 0.234 129 D C 0.941 177.204 176.300 -0.061 0.000 1.049 129 D CA 0.390 54.382 54.000 -0.012 0.000 0.907 129 D CB -0.389 40.401 40.800 -0.018 0.000 0.891 129 D HN 0.347 nan 8.370 nan 0.000 0.531 130 L N -0.769 120.398 121.223 -0.093 0.000 3.983 130 L HA -0.304 4.034 4.340 -0.002 0.000 0.453 130 L C 1.429 178.156 176.870 -0.238 0.000 1.119 130 L CA 0.619 55.354 54.840 -0.175 0.000 0.924 130 L CB -1.531 40.468 42.059 -0.101 0.000 1.831 130 L HN 0.195 nan 8.230 nan 0.000 1.001 131 R N -1.895 118.457 120.500 -0.247 0.000 2.444 131 R HA 0.207 4.546 4.340 -0.002 0.000 0.201 131 R C 0.798 176.932 176.300 -0.277 0.000 0.861 131 R CA 0.553 56.530 56.100 -0.206 0.000 1.034 131 R CB 0.590 30.832 30.300 -0.096 0.000 1.347 131 R HN 0.274 nan 8.270 nan 0.000 0.659 132 S N -0.420 115.118 115.700 -0.271 0.000 2.758 132 S HA 0.497 4.966 4.470 -0.002 0.000 0.292 132 S C -1.071 173.330 174.600 -0.332 0.000 1.131 132 S CA -0.600 57.489 58.200 -0.185 0.000 0.997 132 S CB 1.046 64.232 63.200 -0.022 0.000 1.111 132 S HN 0.139 nan 8.310 nan 0.000 0.552 133 W N -0.415 120.933 121.300 0.081 0.000 3.031 133 W HA 0.500 5.159 4.660 -0.002 0.000 0.337 133 W C -0.825 175.731 176.519 0.062 0.000 1.187 133 W CA -0.682 56.724 57.345 0.101 0.000 1.166 133 W CB 1.390 30.925 29.460 0.126 0.000 1.437 133 W HN 0.332 nan 8.180 nan 0.000 0.551 134 T N 2.269 117.027 114.554 0.341 0.000 2.788 134 T HA 0.622 4.971 4.350 -0.002 0.000 0.296 134 T C -0.262 174.497 174.700 0.098 0.000 1.009 134 T CA -0.406 61.801 62.100 0.179 0.000 0.949 134 T CB 0.545 69.505 68.868 0.154 0.000 0.946 134 T HN 0.493 nan 8.240 nan 0.000 0.453 135 A N 2.312 125.133 122.820 0.003 0.000 2.309 135 A HA 0.802 5.121 4.320 -0.002 0.000 0.298 135 A C 1.136 178.650 177.584 -0.117 0.000 1.165 135 A CA -0.449 51.495 52.037 -0.154 0.000 0.821 135 A CB 0.581 19.445 19.000 -0.226 0.000 1.102 135 A HN 0.923 nan 8.150 nan 0.000 0.500 136 A N 2.470 125.195 122.820 -0.157 0.000 1.884 136 A HA 0.283 4.602 4.320 -0.002 0.000 0.212 136 A C 0.637 178.193 177.584 -0.047 0.000 1.265 136 A CA 1.297 53.301 52.037 -0.054 0.000 0.626 136 A CB -0.507 18.504 19.000 0.019 0.000 0.943 136 A HN 0.780 nan 8.150 nan 0.000 0.466 137 D N -1.076 119.288 120.400 -0.061 0.000 2.506 137 D HA 0.383 5.021 4.640 -0.002 0.000 0.272 137 D C 1.221 177.447 176.300 -0.123 0.000 1.214 137 D CA -0.514 53.480 54.000 -0.008 0.000 1.067 137 D CB 0.178 41.068 40.800 0.149 0.000 1.117 137 D HN 0.041 nan 8.370 nan 0.000 0.578 138 M N -0.069 119.467 119.600 -0.108 0.000 2.288 138 M HA 0.056 4.535 4.480 -0.002 0.000 0.266 138 M C 1.897 178.017 176.300 -0.299 0.000 1.072 138 M CA 0.902 56.098 55.300 -0.174 0.000 1.132 138 M CB -1.274 31.254 32.600 -0.119 0.000 1.386 138 M HN 0.500 nan 8.290 nan 0.000 0.432 139 A N 0.975 123.615 122.820 -0.300 0.000 1.873 139 A HA 0.097 4.416 4.320 -0.002 0.000 0.215 139 A C 2.481 179.719 177.584 -0.576 0.000 1.186 139 A CA 1.930 53.649 52.037 -0.530 0.000 0.616 139 A CB -0.927 17.729 19.000 -0.573 0.000 0.823 139 A HN 0.469 nan 8.150 nan 0.000 0.442 140 A N -0.814 121.714 122.820 -0.487 0.000 2.076 140 A HA -0.213 4.105 4.320 -0.002 0.000 0.220 140 A C 2.040 179.166 177.584 -0.763 0.000 1.160 140 A CA 1.704 53.147 52.037 -0.990 0.000 0.653 140 A CB -0.493 17.943 19.000 -0.941 0.000 0.801 140 A HN 0.683 nan 8.150 nan 0.000 0.455 141 Q N -1.288 118.152 119.800 -0.600 0.000 2.245 141 Q HA -0.076 4.263 4.340 -0.002 0.000 0.201 141 Q C 2.059 177.530 176.000 -0.882 0.000 0.955 141 Q CA 1.490 56.883 55.803 -0.683 0.000 0.870 141 Q CB -0.211 28.166 28.738 -0.601 0.000 0.945 141 Q HN 0.666 nan 8.270 nan 0.000 0.461 142 T N 0.369 114.495 114.554 -0.713 0.000 2.622 142 T HA -0.179 4.169 4.350 -0.002 0.000 0.266 142 T C 1.873 176.260 174.700 -0.520 0.000 1.047 142 T CA 1.918 63.674 62.100 -0.573 0.000 1.159 142 T CB -0.509 67.963 68.868 -0.659 0.000 0.863 142 T HN 0.341 nan 8.240 nan 0.000 0.422 143 T N 1.587 115.761 114.554 -0.633 0.000 2.803 143 T HA -0.114 4.234 4.350 -0.002 0.000 0.269 143 T C 1.927 176.099 174.700 -0.879 0.000 1.052 143 T CA 1.373 62.994 62.100 -0.799 0.000 1.136 143 T CB -0.147 68.170 68.868 -0.920 0.000 0.864 143 T HN 0.427 nan 8.240 nan 0.000 0.467 144 K N -0.078 119.912 120.400 -0.683 0.000 2.007 144 K HA -0.145 4.174 4.320 -0.002 0.000 0.206 144 K C 2.216 178.731 176.600 -0.141 0.000 1.047 144 K CA 1.123 57.133 56.287 -0.462 0.000 0.937 144 K CB -0.132 32.181 32.500 -0.312 0.000 0.718 144 K HN 0.296 nan 8.250 nan 0.000 0.438 145 H N 1.471 120.418 119.070 -0.205 0.000 2.251 145 H HA -0.115 4.440 4.556 -0.002 0.000 0.294 145 H C 2.046 177.318 175.328 -0.094 0.000 1.078 145 H CA 1.772 57.748 56.048 -0.119 0.000 1.246 145 H CB -0.420 29.268 29.762 -0.124 0.000 1.358 145 H HN 0.220 nan 8.280 nan 0.000 0.488 146 K N -0.302 120.105 120.400 0.012 0.000 2.032 146 K HA -0.234 4.084 4.320 -0.002 0.000 0.218 146 K C 2.254 178.922 176.600 0.114 0.000 1.054 146 K CA 1.714 58.009 56.287 0.014 0.000 0.941 146 K CB -0.479 31.987 32.500 -0.057 0.000 0.720 146 K HN 0.297 nan 8.250 nan 0.000 0.449 147 W N 1.751 122.930 121.300 -0.203 0.000 2.331 147 W HA -0.141 4.518 4.660 -0.002 0.000 0.291 147 W C 1.878 178.356 176.519 -0.069 0.000 1.214 147 W CA 0.888 58.099 57.345 -0.224 0.000 1.228 147 W CB -0.666 28.449 29.460 -0.576 0.000 1.135 147 W HN 0.320 nan 8.180 nan 0.000 0.537 148 E N -0.702 119.601 120.200 0.170 0.000 2.152 148 E HA -0.068 4.281 4.350 -0.002 0.000 0.192 148 E C 2.307 178.840 176.600 -0.111 0.000 0.983 148 E CA 1.047 57.505 56.400 0.097 0.000 0.818 148 E CB -0.289 29.477 29.700 0.110 0.000 0.758 148 E HN 0.130 nan 8.360 nan 0.000 0.467 149 A N 1.299 124.094 122.820 -0.041 0.000 1.929 149 A HA 0.010 4.329 4.320 -0.002 0.000 0.216 149 A C 2.287 179.873 177.584 0.004 0.000 1.176 149 A CA 1.404 53.408 52.037 -0.055 0.000 0.628 149 A CB -0.276 18.730 19.000 0.010 0.000 0.816 149 A HN 0.259 nan 8.150 nan 0.000 0.444 150 A N -2.264 120.591 122.820 0.059 0.000 2.169 150 A HA 0.149 4.468 4.320 -0.002 0.000 0.212 150 A C 0.757 178.476 177.584 0.226 0.000 1.153 150 A CA 0.723 52.842 52.037 0.136 0.000 0.756 150 A CB -0.551 18.498 19.000 0.081 0.000 0.813 150 A HN 0.672 nan 8.150 nan 0.000 0.471 151 H N -2.058 117.048 119.070 0.060 0.000 2.886 151 H HA -0.136 4.419 4.556 -0.002 0.000 0.294 151 H C 1.063 176.398 175.328 0.011 0.000 1.246 151 H CA 0.427 56.505 56.048 0.050 0.000 1.142 151 H CB -2.012 27.759 29.762 0.014 0.000 1.358 151 H HN 0.302 nan 8.280 nan 0.000 0.406 152 V N 0.185 120.139 119.914 0.066 0.000 2.343 152 V HA -0.273 3.845 4.120 -0.002 0.000 0.247 152 V C 2.703 178.801 176.094 0.006 0.000 1.051 152 V CA 2.104 64.346 62.300 -0.097 0.000 1.036 152 V CB -0.652 30.883 31.823 -0.481 0.000 0.654 152 V HN 0.709 nan 8.190 nan 0.000 0.451 153 A N 0.093 123.050 122.820 0.228 0.000 1.927 153 A HA -0.261 4.058 4.320 -0.002 0.000 0.220 153 A C 2.074 179.575 177.584 -0.138 0.000 1.185 153 A CA 2.044 54.047 52.037 -0.057 0.000 0.639 153 A CB -0.414 18.451 19.000 -0.225 0.000 0.820 153 A HN 0.583 nan 8.150 nan 0.000 0.451 154 E N -0.367 119.810 120.200 -0.038 0.000 2.427 154 E HA -0.089 4.259 4.350 -0.002 0.000 0.196 154 E C 1.839 178.410 176.600 -0.048 0.000 1.028 154 E CA 0.591 56.967 56.400 -0.040 0.000 0.864 154 E CB -0.269 29.444 29.700 0.021 0.000 0.813 154 E HN 0.789 nan 8.360 nan 0.000 0.514 155 Q N -0.239 119.528 119.800 -0.055 0.000 2.269 155 Q HA 0.008 4.346 4.340 -0.002 0.000 0.201 155 Q C 1.602 177.557 176.000 -0.076 0.000 0.946 155 Q CA 0.285 56.047 55.803 -0.068 0.000 0.877 155 Q CB 0.293 28.976 28.738 -0.092 0.000 0.963 155 Q HN 0.136 nan 8.270 nan 0.000 0.472 156 L N 0.127 121.288 121.223 -0.105 0.000 2.102 156 L HA -0.060 4.279 4.340 -0.002 0.000 0.202 156 L C 2.304 179.168 176.870 -0.009 0.000 1.076 156 L CA 1.481 56.275 54.840 -0.077 0.000 0.761 156 L CB -0.929 41.043 42.059 -0.144 0.000 0.921 156 L HN 0.098 nan 8.230 nan 0.000 0.444 157 R N 0.088 120.543 120.500 -0.075 0.000 2.153 157 R HA -0.242 4.096 4.340 -0.002 0.000 0.252 157 R C 2.088 178.330 176.300 -0.097 0.000 1.158 157 R CA 1.772 57.812 56.100 -0.099 0.000 0.975 157 R CB -0.232 29.994 30.300 -0.122 0.000 0.871 157 R HN 0.347 nan 8.270 nan 0.000 0.450 158 A N -0.635 122.153 122.820 -0.053 0.000 2.015 158 A HA -0.182 4.136 4.320 -0.002 0.000 0.219 158 A C 1.915 179.506 177.584 0.012 0.000 1.163 158 A CA 1.241 53.254 52.037 -0.039 0.000 0.646 158 A CB -0.640 18.349 19.000 -0.019 0.000 0.806 158 A HN 0.645 nan 8.150 nan 0.000 0.448 159 Y N 0.448 120.706 120.300 -0.070 0.000 2.176 159 Y HA -0.011 4.537 4.550 -0.002 0.000 0.291 159 Y C 1.914 177.820 175.900 0.011 0.000 1.122 159 Y CA 1.606 59.693 58.100 -0.022 0.000 1.128 159 Y CB -0.349 38.089 38.460 -0.036 0.000 1.005 159 Y HN 0.186 nan 8.280 nan 0.000 0.509 160 L N 0.156 121.371 121.223 -0.013 0.000 2.012 160 L HA -0.216 4.122 4.340 -0.002 0.000 0.210 160 L C 2.295 179.078 176.870 -0.145 0.000 1.073 160 L CA 1.996 56.807 54.840 -0.047 0.000 0.748 160 L CB -0.657 41.456 42.059 0.091 0.000 0.891 160 L HN 0.258 nan 8.230 nan 0.000 0.431 161 E N -0.124 119.862 120.200 -0.358 0.000 2.158 161 E HA -0.051 4.297 4.350 -0.002 0.000 0.191 161 E C 1.835 178.253 176.600 -0.304 0.000 0.982 161 E CA 0.777 56.790 56.400 -0.646 0.000 0.823 161 E CB 0.024 29.293 29.700 -0.718 0.000 0.766 161 E HN 0.572 nan 8.360 nan 0.000 0.468 162 G N 0.402 109.081 108.800 -0.202 0.000 2.766 162 G HA2 -0.145 3.813 3.960 -0.002 0.000 0.206 162 G HA3 -0.145 3.813 3.960 -0.002 0.000 0.206 162 G C 1.294 176.129 174.900 -0.108 0.000 2.072 162 G CA 0.558 45.583 45.100 -0.124 0.000 0.798 162 G HN 0.188 nan 8.290 nan 0.000 0.703 163 T N -0.430 114.077 114.554 -0.077 0.000 2.848 163 T HA -0.235 4.113 4.350 -0.002 0.000 0.269 163 T C 2.289 176.953 174.700 -0.059 0.000 1.081 163 T CA 2.282 64.376 62.100 -0.011 0.000 1.125 163 T CB -0.767 68.201 68.868 0.166 0.000 0.848 163 T HN 0.366 nan 8.240 nan 0.000 0.503 164 c N 0.047 118.426 118.600 -0.368 0.000 2.489 164 c HA 0.107 4.676 4.570 -0.002 0.000 0.279 164 c C 2.764 176.847 174.090 -0.011 0.000 1.266 164 c CA 0.801 56.939 56.329 -0.319 0.000 1.707 164 c CB -1.373 40.794 42.510 -0.572 0.000 2.059 164 c HN 0.522 nan 8.230 nan 0.000 0.481 165 V N 1.209 121.120 119.914 -0.004 0.000 2.515 165 V HA -0.153 3.966 4.120 -0.002 0.000 0.250 165 V C 2.228 178.332 176.094 0.018 0.000 1.058 165 V CA 2.696 65.030 62.300 0.057 0.000 1.064 165 V CB -0.677 31.224 31.823 0.129 0.000 0.675 165 V HN 0.699 nan 8.190 nan 0.000 0.461 166 E N -0.785 119.403 120.200 -0.020 0.000 2.007 166 E HA -0.257 4.092 4.350 -0.002 0.000 0.194 166 E C 1.853 178.371 176.600 -0.136 0.000 0.999 166 E CA 2.085 58.432 56.400 -0.088 0.000 0.811 166 E CB -0.388 29.226 29.700 -0.144 0.000 0.762 166 E HN 0.789 nan 8.360 nan 0.000 0.450 167 W N 0.872 122.056 121.300 -0.193 0.000 2.387 167 W HA -0.177 4.481 4.660 -0.002 0.000 0.272 167 W C 2.150 178.252 176.519 -0.696 0.000 1.224 167 W CA 0.146 57.231 57.345 -0.432 0.000 1.210 167 W CB 0.017 29.311 29.460 -0.277 0.000 1.125 167 W HN 0.191 nan 8.180 nan 0.000 0.572 168 L N 0.734 121.919 121.223 -0.064 0.000 2.068 168 L HA -0.024 4.314 4.340 -0.002 0.000 0.204 168 L C 2.275 179.035 176.870 -0.183 0.000 1.076 168 L CA 1.822 56.632 54.840 -0.050 0.000 0.753 168 L CB -0.943 41.132 42.059 0.027 0.000 0.910 168 L HN -0.149 nan 8.230 nan 0.000 0.439 169 R N -0.360 120.053 120.500 -0.146 0.000 2.091 169 R HA -0.198 4.141 4.340 -0.002 0.000 0.238 169 R C 2.440 178.704 176.300 -0.059 0.000 1.136 169 R CA 1.767 57.809 56.100 -0.097 0.000 0.959 169 R CB -0.554 29.867 30.300 0.202 0.000 0.856 169 R HN 0.406 nan 8.270 nan 0.000 0.437 170 R N 0.048 120.491 120.500 -0.095 0.000 2.120 170 R HA -0.166 4.173 4.340 -0.002 0.000 0.234 170 R C 1.518 177.865 176.300 0.077 0.000 1.123 170 R CA 1.399 57.464 56.100 -0.060 0.000 0.975 170 R CB -0.149 30.014 30.300 -0.230 0.000 0.866 170 R HN 0.190 nan 8.270 nan 0.000 0.446 171 Y N 0.732 121.042 120.300 0.017 0.000 2.184 171 Y HA -0.064 4.484 4.550 -0.002 0.000 0.290 171 Y C 2.110 177.725 175.900 -0.474 0.000 1.129 171 Y CA 0.640 58.655 58.100 -0.142 0.000 1.144 171 Y CB -0.637 37.711 38.460 -0.187 0.000 0.995 171 Y HN 0.005 nan 8.280 nan 0.000 0.513 172 L N 0.252 121.256 121.223 -0.364 0.000 2.042 172 L HA -0.246 4.092 4.340 -0.002 0.000 0.210 172 L C 2.473 179.186 176.870 -0.262 0.000 1.076 172 L CA 2.129 56.632 54.840 -0.562 0.000 0.749 172 L CB -0.640 40.714 42.059 -1.174 0.000 0.893 172 L HN 0.365 nan 8.230 nan 0.000 0.432 173 E N -0.294 119.886 120.200 -0.033 0.000 2.028 173 E HA -0.222 4.126 4.350 -0.002 0.000 0.191 173 E C 1.721 178.346 176.600 0.041 0.000 0.988 173 E CA 1.201 57.672 56.400 0.118 0.000 0.799 173 E CB -0.522 29.294 29.700 0.192 0.000 0.755 173 E HN 0.445 nan 8.360 nan 0.000 0.447 174 N N 0.986 119.721 118.700 0.057 0.000 2.192 174 N HA -0.104 4.634 4.740 -0.002 0.000 0.188 174 N C 1.491 177.049 175.510 0.079 0.000 1.013 174 N CA 1.630 54.749 53.050 0.115 0.000 0.863 174 N CB -0.051 38.582 38.487 0.243 0.000 0.990 174 N HN 0.430 nan 8.380 nan 0.000 0.430 175 G N 0.184 108.897 108.800 -0.145 0.000 3.735 175 G HA2 0.028 3.987 3.960 -0.002 0.000 0.283 175 G HA3 0.028 3.987 3.960 -0.002 0.000 0.283 175 G C 1.158 175.881 174.900 -0.294 0.000 1.007 175 G CA -0.259 44.648 45.100 -0.321 0.000 0.821 175 G HN 0.169 nan 8.290 nan 0.000 0.505 176 K N 1.154 121.463 120.400 -0.151 0.000 2.066 176 K HA -0.309 4.010 4.320 -0.002 0.000 0.221 176 K C 1.896 178.482 176.600 -0.024 0.000 1.056 176 K CA 2.334 58.586 56.287 -0.058 0.000 0.950 176 K CB -0.198 32.320 32.500 0.030 0.000 0.726 176 K HN 0.313 nan 8.250 nan 0.000 0.456 177 E N -0.733 119.466 120.200 -0.001 0.000 2.339 177 E HA -0.185 4.164 4.350 -0.002 0.000 0.201 177 E C 1.697 178.307 176.600 0.017 0.000 1.015 177 E CA 1.911 58.325 56.400 0.023 0.000 0.841 177 E CB -0.006 29.715 29.700 0.035 0.000 0.754 177 E HN 0.735 nan 8.360 nan 0.000 0.508 178 T N -2.792 111.750 114.554 -0.021 0.000 3.026 178 T HA 0.170 4.518 4.350 -0.002 0.000 0.245 178 T C 1.835 176.519 174.700 -0.026 0.000 1.004 178 T CA -0.266 61.818 62.100 -0.028 0.000 1.069 178 T CB -0.133 68.729 68.868 -0.010 0.000 1.005 178 T HN -0.009 nan 8.240 nan 0.000 0.472 179 L N 0.824 122.001 121.223 -0.077 0.000 2.023 179 L HA 0.106 4.444 4.340 -0.002 0.000 0.205 179 L C 2.436 179.427 176.870 0.202 0.000 1.073 179 L CA 1.049 55.899 54.840 0.017 0.000 0.745 179 L CB -0.671 41.245 42.059 -0.240 0.000 0.900 179 L HN 0.230 nan 8.230 nan 0.000 0.435 180 Q N 0.865 120.738 119.800 0.121 0.000 2.344 180 Q HA 0.082 4.421 4.340 -0.002 0.000 0.212 180 Q C -0.249 175.866 176.000 0.190 0.000 0.943 180 Q CA 0.218 56.138 55.803 0.194 0.000 0.955 180 Q CB 0.123 28.953 28.738 0.153 0.000 1.000 180 Q HN 0.298 nan 8.270 nan 0.000 0.488 181 R N 0.126 120.756 120.500 0.217 0.000 2.732 181 R HA 0.549 4.887 4.340 -0.002 0.000 0.278 181 R C -0.171 176.314 176.300 0.308 0.000 0.976 181 R CA -0.271 55.956 56.100 0.211 0.000 0.963 181 R CB 1.704 32.099 30.300 0.159 0.000 1.150 181 R HN -0.102 nan 8.270 nan 0.000 0.478 182 T N 0.292 114.994 114.554 0.247 0.000 2.930 182 T HA 0.457 4.806 4.350 -0.002 0.000 0.290 182 T C -1.120 173.755 174.700 0.292 0.000 1.052 182 T CA -0.695 61.562 62.100 0.261 0.000 1.017 182 T CB 1.693 70.642 68.868 0.136 0.000 1.137 182 T HN 0.316 nan 8.240 nan 0.000 0.511 183 D N 1.291 121.914 120.400 0.372 0.000 2.616 183 D HA 0.434 5.073 4.640 -0.002 0.000 0.238 183 D C -0.578 175.946 176.300 0.373 0.000 1.354 183 D CA -0.371 53.830 54.000 0.336 0.000 0.970 183 D CB 1.800 42.795 40.800 0.325 0.000 1.369 183 D HN 0.707 nan 8.370 nan 0.000 0.585 184 A N 3.741 126.726 122.820 0.275 0.000 2.511 184 A HA 0.365 4.683 4.320 -0.002 0.000 0.242 184 A C -2.014 175.661 177.584 0.152 0.000 1.069 184 A CA -0.728 51.453 52.037 0.240 0.000 0.763 184 A CB -0.137 18.963 19.000 0.166 0.000 1.001 184 A HN 0.269 nan 8.150 nan 0.000 0.498 185 P HA 0.085 nan 4.420 nan 0.000 0.267 185 P C -0.878 176.504 177.300 0.137 0.000 1.205 185 P CA 0.137 63.298 63.100 0.102 0.000 0.765 185 P CB 0.454 32.087 31.700 -0.112 0.000 0.828 186 K N 2.797 123.307 120.400 0.183 0.000 2.183 186 K HA 0.203 4.521 4.320 -0.002 0.000 0.272 186 K C 0.760 177.483 176.600 0.204 0.000 1.113 186 K CA -0.207 56.174 56.287 0.157 0.000 0.949 186 K CB 0.035 32.614 32.500 0.131 0.000 1.365 186 K HN 0.502 nan 8.250 nan 0.000 0.420 187 T N 0.242 114.900 114.554 0.174 0.000 2.874 187 T HA 0.342 4.691 4.350 -0.002 0.000 0.281 187 T C 0.045 174.907 174.700 0.270 0.000 0.994 187 T CA -0.709 61.505 62.100 0.190 0.000 1.015 187 T CB 1.167 70.096 68.868 0.101 0.000 1.028 187 T HN 0.761 nan 8.240 nan 0.000 0.523 188 H N -0.419 118.759 119.070 0.179 0.000 2.894 188 H HA 0.461 5.016 4.556 -0.002 0.000 0.282 188 H C -2.034 173.456 175.328 0.270 0.000 1.448 188 H CA -1.103 55.050 56.048 0.174 0.000 1.158 188 H CB 1.263 31.094 29.762 0.115 0.000 1.818 188 H HN 0.821 nan 8.280 nan 0.000 0.493 189 M N 1.704 121.569 119.600 0.443 0.000 2.593 189 M HA 0.511 4.989 4.480 -0.002 0.000 0.290 189 M C -1.353 175.293 176.300 0.576 0.000 1.244 189 M CA -0.339 55.218 55.300 0.428 0.000 0.857 189 M CB 2.615 35.495 32.600 0.467 0.000 1.738 189 M HN 0.972 nan 8.290 nan 0.000 0.461 190 T N -1.530 113.181 114.554 0.261 0.000 2.865 190 T HA 0.496 4.845 4.350 -0.002 0.000 0.294 190 T C -1.397 172.879 174.700 -0.707 0.000 1.119 190 T CA -0.693 61.385 62.100 -0.036 0.000 1.007 190 T CB 1.582 70.367 68.868 -0.139 0.000 1.225 190 T HN 0.800 nan 8.240 nan 0.000 0.515 191 H N 0.786 119.239 119.070 -1.028 0.000 2.906 191 H HA 0.406 4.960 4.556 -0.002 0.000 0.324 191 H C -1.335 173.598 175.328 -0.658 0.000 0.973 191 H CA -0.343 55.058 56.048 -1.078 0.000 1.321 191 H CB 0.849 29.795 29.762 -1.359 0.000 1.535 191 H HN 0.839 nan 8.280 nan 0.000 0.518 192 H N 2.057 120.775 119.070 -0.586 0.000 2.731 192 H HA 0.666 5.221 4.556 -0.002 0.000 0.368 192 H C -0.670 174.328 175.328 -0.549 0.000 1.168 192 H CA -0.815 54.997 56.048 -0.394 0.000 1.181 192 H CB 2.135 31.741 29.762 -0.260 0.000 1.743 192 H HN 0.677 nan 8.280 nan 0.000 0.547 193 A N 1.265 123.954 122.820 -0.219 0.000 2.350 193 A HA 0.478 4.796 4.320 -0.002 0.000 0.324 193 A C 0.376 177.856 177.584 -0.174 0.000 1.118 193 A CA -0.623 51.266 52.037 -0.246 0.000 0.783 193 A CB 1.030 19.938 19.000 -0.154 0.000 1.236 193 A HN 0.551 nan 8.150 nan 0.000 0.457 194 V N 1.341 121.135 119.914 -0.201 0.000 2.374 194 V HA 0.027 4.145 4.120 -0.002 0.000 0.241 194 V C 1.513 177.501 176.094 -0.178 0.000 1.034 194 V CA 2.185 64.381 62.300 -0.173 0.000 1.037 194 V CB -0.468 31.246 31.823 -0.183 0.000 0.682 194 V HN 1.061 nan 8.190 nan 0.000 0.463 195 S N 0.752 116.295 115.700 -0.261 0.000 3.255 195 S HA 0.281 4.750 4.470 -0.002 0.000 0.305 195 S C -0.143 174.310 174.600 -0.244 0.000 1.067 195 S CA 0.157 58.182 58.200 -0.291 0.000 0.966 195 S CB 0.978 63.854 63.200 -0.540 0.000 1.366 195 S HN 0.481 nan 8.310 nan 0.000 0.717 196 D N -0.434 119.859 120.400 -0.178 0.000 2.587 196 D HA 0.257 4.896 4.640 -0.002 0.000 0.233 196 D C 0.575 176.986 176.300 0.185 0.000 1.213 196 D CA -0.359 53.674 54.000 0.055 0.000 0.827 196 D CB -0.432 40.461 40.800 0.156 0.000 1.006 196 D HN 0.730 nan 8.370 nan 0.000 0.490 197 H N -2.109 116.953 119.070 -0.014 0.000 3.619 197 H HA 0.322 4.876 4.556 -0.002 0.000 0.273 197 H C -0.753 174.557 175.328 -0.031 0.000 1.111 197 H CA -0.391 55.650 56.048 -0.013 0.000 1.140 197 H CB -0.594 29.161 29.762 -0.011 0.000 2.400 197 H HN 0.172 nan 8.280 nan 0.000 0.847 198 E N 0.838 120.887 120.200 -0.253 0.000 2.363 198 E HA 0.719 5.067 4.350 -0.002 0.000 0.281 198 E C -1.442 175.015 176.600 -0.240 0.000 0.953 198 E CA -0.746 55.520 56.400 -0.224 0.000 0.778 198 E CB 3.090 32.634 29.700 -0.259 0.000 1.220 198 E HN 0.380 nan 8.360 nan 0.000 0.431 199 A N 1.397 124.056 122.820 -0.269 0.000 2.515 199 A HA 0.666 4.985 4.320 -0.002 0.000 0.298 199 A C -0.843 176.478 177.584 -0.438 0.000 1.059 199 A CA -0.624 51.170 52.037 -0.406 0.000 0.698 199 A CB 1.952 20.616 19.000 -0.560 0.000 1.289 199 A HN 0.371 nan 8.150 nan 0.000 0.404 200 T N 2.331 116.623 114.554 -0.438 0.000 2.762 200 T HA 0.420 4.769 4.350 -0.002 0.000 0.303 200 T C -0.512 173.914 174.700 -0.456 0.000 0.977 200 T CA 0.050 61.932 62.100 -0.363 0.000 0.961 200 T CB 0.001 68.749 68.868 -0.200 0.000 0.944 200 T HN 0.426 nan 8.240 nan 0.000 0.481 201 L N 4.465 125.393 121.223 -0.493 0.000 2.265 201 L HA 0.521 4.859 4.340 -0.002 0.000 0.288 201 L C 0.286 177.056 176.870 -0.167 0.000 1.058 201 L CA -0.048 54.535 54.840 -0.429 0.000 0.809 201 L CB 0.543 42.300 42.059 -0.504 0.000 1.179 201 L HN 0.484 nan 8.230 nan 0.000 0.429 202 R N 3.770 124.252 120.500 -0.030 0.000 2.599 202 R HA 0.568 4.906 4.340 -0.002 0.000 0.295 202 R C -1.630 174.781 176.300 0.185 0.000 0.963 202 R CA -0.579 55.578 56.100 0.096 0.000 0.883 202 R CB 1.520 31.697 30.300 -0.205 0.000 1.171 202 R HN 0.716 nan 8.270 nan 0.000 0.450 203 c N 5.623 124.305 118.600 0.137 0.000 2.345 203 c HA 0.620 5.188 4.570 -0.002 0.000 0.323 203 c C -1.299 172.699 174.090 -0.153 0.000 1.276 203 c CA -0.622 55.672 56.329 -0.059 0.000 1.543 203 c CB -0.195 42.084 42.510 -0.384 0.000 2.211 203 c HN 0.893 nan 8.230 nan 0.000 0.493 204 W N 4.103 125.287 121.300 -0.194 0.000 2.573 204 W HA 0.632 5.291 4.660 -0.001 0.000 0.326 204 W C -0.082 176.423 176.519 -0.023 0.000 1.049 204 W CA -0.427 56.840 57.345 -0.131 0.000 1.220 204 W CB 1.647 30.832 29.460 -0.457 0.000 1.373 204 W HN 0.910 nan 8.180 nan 0.000 0.507 205 A N 4.858 127.917 122.820 0.399 0.000 2.363 205 A HA 0.795 5.113 4.320 -0.002 0.000 0.296 205 A C -1.196 176.758 177.584 0.617 0.000 1.237 205 A CA -0.481 51.779 52.037 0.372 0.000 0.773 205 A CB 0.264 19.357 19.000 0.155 0.000 1.153 205 A HN 0.684 nan 8.150 nan 0.000 0.473 206 L N 1.273 122.774 121.223 0.463 0.000 2.286 206 L HA 0.536 4.875 4.340 -0.002 0.000 0.265 206 L C 1.141 178.118 176.870 0.179 0.000 1.012 206 L CA -0.343 54.671 54.840 0.290 0.000 0.818 206 L CB 1.761 43.949 42.059 0.215 0.000 1.337 206 L HN 1.098 nan 8.230 nan 0.000 0.438 207 S N -0.813 114.883 115.700 -0.006 0.000 3.419 207 S HA -0.264 4.205 4.470 -0.002 0.000 0.350 207 S C -0.180 174.462 174.600 0.070 0.000 1.128 207 S CA 1.149 59.339 58.200 -0.016 0.000 0.999 207 S CB -2.867 60.353 63.200 0.034 0.000 0.923 207 S HN 0.526 nan 8.310 nan 0.000 0.522 208 F N -1.367 118.647 119.950 0.106 0.000 2.380 208 F HA 0.868 5.393 4.527 -0.002 0.000 0.321 208 F C -0.137 175.884 175.800 0.368 0.000 1.103 208 F CA -1.846 56.204 58.000 0.083 0.000 1.067 208 F CB 0.415 39.219 39.000 -0.327 0.000 1.265 208 F HN 0.130 nan 8.300 nan 0.000 0.517 209 Y N 2.249 122.918 120.300 0.615 0.000 2.424 209 Y HA 0.410 4.959 4.550 -0.002 0.000 0.323 209 Y C -2.909 173.319 175.900 0.546 0.000 1.174 209 Y CA -2.675 55.782 58.100 0.596 0.000 1.060 209 Y CB 1.996 40.664 38.460 0.347 0.000 1.314 209 Y HN 0.524 nan 8.280 nan 0.000 0.439 210 P HA 0.167 nan 4.420 nan 0.000 0.282 210 P C -0.092 177.221 177.300 0.022 0.000 1.286 210 P CA 0.519 63.205 63.100 -0.690 0.000 0.777 210 P CB 0.888 32.229 31.700 -0.599 0.000 1.184 211 A N -1.352 121.222 122.820 -0.410 0.000 2.119 211 A HA -0.051 4.268 4.320 -0.002 0.000 0.217 211 A C 1.208 178.762 177.584 -0.050 0.000 1.153 211 A CA 0.860 52.636 52.037 -0.435 0.000 0.692 211 A CB -0.760 17.491 19.000 -1.248 0.000 0.799 211 A HN 0.447 nan 8.150 nan 0.000 0.458 212 E N 0.252 120.391 120.200 -0.102 0.000 2.366 212 E HA 0.440 4.788 4.350 -0.002 0.000 0.266 212 E C -0.996 175.573 176.600 -0.051 0.000 1.015 212 E CA 0.277 56.618 56.400 -0.099 0.000 0.906 212 E CB 0.492 30.109 29.700 -0.138 0.000 0.979 212 E HN 0.475 nan 8.360 nan 0.000 0.443 213 I N 1.866 122.368 120.570 -0.114 0.000 2.947 213 I HA 0.168 4.336 4.170 -0.002 0.000 0.301 213 I C -1.296 174.733 176.117 -0.147 0.000 1.453 213 I CA -0.307 60.889 61.300 -0.173 0.000 0.984 213 I CB 2.381 40.035 38.000 -0.576 0.000 1.333 213 I HN 0.255 nan 8.210 nan 0.000 0.475 214 T N 6.371 120.847 114.554 -0.129 0.000 2.892 214 T HA 0.430 4.778 4.350 -0.002 0.000 0.311 214 T C -0.918 173.723 174.700 -0.100 0.000 1.033 214 T CA -0.293 61.749 62.100 -0.097 0.000 0.991 214 T CB 0.800 69.626 68.868 -0.069 0.000 0.981 214 T HN 0.165 nan 8.240 nan 0.000 0.457 215 L N 3.864 125.024 121.223 -0.106 0.000 2.260 215 L HA 0.576 4.914 4.340 -0.002 0.000 0.289 215 L C 0.168 176.973 176.870 -0.109 0.000 1.057 215 L CA 0.258 55.020 54.840 -0.131 0.000 0.811 215 L CB 0.797 42.775 42.059 -0.136 0.000 1.184 215 L HN 0.610 nan 8.230 nan 0.000 0.429 216 T N 3.313 117.796 114.554 -0.119 0.000 2.881 216 T HA 0.377 4.725 4.350 -0.002 0.000 0.290 216 T C -0.831 173.879 174.700 0.015 0.000 1.000 216 T CA -0.400 61.686 62.100 -0.023 0.000 0.978 216 T CB 0.735 69.609 68.868 0.010 0.000 0.997 216 T HN 0.387 nan 8.240 nan 0.000 0.443 217 W N 2.406 123.797 121.300 0.151 0.000 2.497 217 W HA 0.609 5.268 4.660 -0.002 0.000 0.359 217 W C 0.065 176.694 176.519 0.183 0.000 1.131 217 W CA -0.595 56.867 57.345 0.195 0.000 1.280 217 W CB 1.076 30.638 29.460 0.170 0.000 1.319 217 W HN 0.590 nan 8.180 nan 0.000 0.626 218 Q N 1.712 121.851 119.800 0.564 0.000 2.507 218 Q HA 0.299 4.637 4.340 -0.002 0.000 0.242 218 Q C -1.090 174.922 176.000 0.021 0.000 0.911 218 Q CA -1.069 54.887 55.803 0.256 0.000 1.019 218 Q CB 1.330 30.172 28.738 0.174 0.000 1.523 218 Q HN 0.641 nan 8.270 nan 0.000 0.459 227 D N 0.745 121.159 120.400 0.022 0.000 3.092 227 D HA -0.089 4.550 4.640 -0.002 0.000 0.253 227 D C -1.090 175.202 176.300 -0.014 0.000 1.063 227 D CA 1.205 55.202 54.000 -0.004 0.000 0.886 227 D CB -1.194 39.596 40.800 -0.018 0.000 1.021 227 D HN 0.488 nan 8.370 nan 0.000 0.425 228 T N 0.501 115.067 114.554 0.020 0.000 3.109 228 T HA 0.360 4.708 4.350 -0.002 0.000 0.311 228 T C -0.301 174.440 174.700 0.068 0.000 1.011 228 T CA -0.776 61.362 62.100 0.063 0.000 1.026 228 T CB 2.665 71.631 68.868 0.164 0.000 1.047 228 T HN 0.205 nan 8.240 nan 0.000 0.448 229 E N 2.512 122.764 120.200 0.086 0.000 2.249 229 E HA 0.585 4.933 4.350 -0.002 0.000 0.280 229 E C -1.423 175.202 176.600 0.043 0.000 1.016 229 E CA -0.802 55.631 56.400 0.055 0.000 0.830 229 E CB 0.891 30.650 29.700 0.099 0.000 1.081 229 E HN 0.337 nan 8.360 nan 0.000 0.395 230 L N 5.548 126.717 121.223 -0.090 0.000 2.409 230 L HA 0.337 4.676 4.340 -0.002 0.000 0.272 230 L C -1.038 175.630 176.870 -0.337 0.000 0.980 230 L CA -0.834 53.906 54.840 -0.166 0.000 0.826 230 L CB 1.785 43.797 42.059 -0.079 0.000 1.268 230 L HN 0.405 nan 8.230 nan 0.000 0.407 231 V N 1.459 121.024 119.914 -0.581 0.000 2.713 231 V HA 0.692 4.810 4.120 -0.002 0.000 0.307 231 V C -0.143 175.735 176.094 -0.361 0.000 1.052 231 V CA -0.739 61.205 62.300 -0.594 0.000 0.967 231 V CB 1.577 32.785 31.823 -1.026 0.000 1.019 231 V HN 0.895 nan 8.190 nan 0.000 0.459 232 E N 1.808 121.865 120.200 -0.237 0.000 2.344 232 E HA 0.199 4.548 4.350 -0.002 0.000 0.270 232 E C -0.093 176.457 176.600 -0.084 0.000 1.021 232 E CA -0.321 55.997 56.400 -0.136 0.000 0.887 232 E CB 0.413 30.054 29.700 -0.099 0.000 0.997 232 E HN 0.747 nan 8.360 nan 0.000 0.429 233 T N 5.016 119.556 114.554 -0.023 0.000 2.718 233 T HA -0.105 4.244 4.350 -0.002 0.000 0.265 233 T C 0.207 174.964 174.700 0.096 0.000 1.014 233 T CA 0.327 62.479 62.100 0.087 0.000 1.172 233 T CB -0.258 68.679 68.868 0.114 0.000 1.007 233 T HN 0.539 nan 8.240 nan 0.000 0.500 234 R N 4.081 124.660 120.500 0.131 0.000 2.732 234 R HA 0.587 4.925 4.340 -0.002 0.000 0.278 234 R C -3.256 173.157 176.300 0.187 0.000 0.976 234 R CA -2.521 53.658 56.100 0.131 0.000 0.963 234 R CB 1.411 31.763 30.300 0.086 0.000 1.150 234 R HN 0.266 nan 8.270 nan 0.000 0.478 235 P HA 0.186 nan 4.420 nan 0.000 0.290 235 P C -0.130 177.123 177.300 -0.078 0.000 1.276 235 P CA -0.354 62.749 63.100 0.004 0.000 0.808 235 P CB 1.866 33.575 31.700 0.016 0.000 0.966 236 A N 3.000 125.715 122.820 -0.175 0.000 2.014 236 A HA 0.272 4.590 4.320 -0.002 0.000 0.218 236 A C 1.619 179.138 177.584 -0.108 0.000 1.163 236 A CA 1.517 53.487 52.037 -0.112 0.000 0.652 236 A CB -1.324 17.599 19.000 -0.128 0.000 0.808 236 A HN 0.721 nan 8.150 nan 0.000 0.449 237 G N -0.391 108.317 108.800 -0.154 0.000 2.184 237 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.206 237 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.206 237 G C 0.052 174.872 174.900 -0.134 0.000 0.995 237 G CA 0.711 45.739 45.100 -0.120 0.000 0.651 237 G HN 0.877 nan 8.290 nan 0.000 0.511 238 D N -1.112 119.186 120.400 -0.170 0.000 2.650 238 D HA 0.482 5.121 4.640 -0.002 0.000 0.265 238 D C 1.564 177.741 176.300 -0.204 0.000 1.339 238 D CA 0.510 54.418 54.000 -0.152 0.000 0.816 238 D CB -0.105 40.626 40.800 -0.114 0.000 1.091 238 D HN 1.458 nan 8.370 nan 0.000 0.483 239 G N 0.157 108.780 108.800 -0.294 0.000 2.258 239 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.233 239 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.233 239 G C 0.558 175.136 174.900 -0.536 0.000 1.006 239 G CA 0.286 45.152 45.100 -0.391 0.000 0.620 239 G HN 0.860 nan 8.290 nan 0.000 0.511 240 T N -0.807 113.478 114.554 -0.449 0.000 2.927 240 T HA 0.759 5.108 4.350 -0.002 0.000 0.281 240 T C -0.155 174.098 174.700 -0.745 0.000 0.998 240 T CA -0.604 61.263 62.100 -0.388 0.000 1.019 240 T CB 1.916 70.671 68.868 -0.188 0.000 1.061 240 T HN 0.429 nan 8.240 nan 0.000 0.518 241 F N -0.060 119.625 119.950 -0.441 0.000 2.579 241 F HA 0.599 5.125 4.527 -0.002 0.000 0.324 241 F C 0.541 175.667 175.800 -1.123 0.000 1.058 241 F CA -1.038 56.581 58.000 -0.635 0.000 0.944 241 F CB 2.213 40.924 39.000 -0.481 0.000 1.245 241 F HN 0.570 nan 8.300 nan 0.000 0.477 242 Q N 0.994 120.623 119.800 -0.285 0.000 2.458 242 Q HA 0.715 5.054 4.340 -0.002 0.000 0.282 242 Q C -1.359 174.826 176.000 0.308 0.000 1.106 242 Q CA -1.373 54.460 55.803 0.050 0.000 0.814 242 Q CB 3.609 32.484 28.738 0.228 0.000 1.425 242 Q HN 0.560 nan 8.270 nan 0.000 0.437 243 K N 1.072 121.728 120.400 0.427 0.000 2.622 243 K HA 0.332 4.650 4.320 -0.002 0.000 0.273 243 K C -2.132 174.550 176.600 0.136 0.000 0.957 243 K CA -0.563 55.840 56.287 0.194 0.000 0.861 243 K CB 1.547 34.167 32.500 0.200 0.000 1.405 243 K HN 0.794 nan 8.250 nan 0.000 0.406 244 W N 1.458 122.580 121.300 -0.298 0.000 3.033 244 W HA 0.832 5.490 4.660 -0.002 0.000 0.336 244 W C -1.792 174.523 176.519 -0.341 0.000 1.173 244 W CA -1.076 55.923 57.345 -0.576 0.000 1.185 244 W CB 1.464 30.016 29.460 -1.513 0.000 1.425 244 W HN 0.680 nan 8.180 nan 0.000 0.536 245 A N 1.451 124.418 122.820 0.244 0.000 2.386 245 A HA 0.914 5.233 4.320 -0.002 0.000 0.311 245 A C -1.280 176.718 177.584 0.690 0.000 1.068 245 A CA -0.578 51.670 52.037 0.352 0.000 0.743 245 A CB 1.435 20.506 19.000 0.118 0.000 1.258 245 A HN 1.254 nan 8.150 nan 0.000 0.429 246 A N 0.596 123.816 122.820 0.666 0.000 2.454 246 A HA 0.849 5.167 4.320 -0.002 0.000 0.302 246 A C -1.272 176.269 177.584 -0.073 0.000 1.079 246 A CA -0.666 51.598 52.037 0.378 0.000 0.731 246 A CB 1.796 20.936 19.000 0.234 0.000 1.299 246 A HN 2.030 nan 8.150 nan 0.000 0.413 247 V N 2.109 121.693 119.914 -0.550 0.000 2.711 247 V HA 0.428 4.547 4.120 -0.002 0.000 0.304 247 V C -1.002 174.716 176.094 -0.627 0.000 1.097 247 V CA -0.454 61.410 62.300 -0.726 0.000 0.906 247 V CB 2.009 33.074 31.823 -1.263 0.000 1.015 247 V HN 0.833 nan 8.190 nan 0.000 0.427 248 V N 7.889 127.551 119.914 -0.420 0.000 2.364 248 V HA 0.199 4.317 4.120 -0.002 0.000 0.252 248 V C 0.339 176.178 176.094 -0.424 0.000 1.075 248 V CA -0.055 62.031 62.300 -0.357 0.000 1.033 248 V CB 0.658 32.347 31.823 -0.224 0.000 1.116 248 V HN 0.588 nan 8.190 nan 0.000 0.488 249 V N 8.313 127.904 119.914 -0.539 0.000 2.546 249 V HA 0.266 4.385 4.120 -0.002 0.000 0.284 249 V C -1.661 174.271 176.094 -0.269 0.000 1.050 249 V CA -1.524 60.431 62.300 -0.576 0.000 0.981 249 V CB 1.451 32.846 31.823 -0.713 0.000 0.990 249 V HN 0.642 nan 8.190 nan 0.000 0.474 250 P HA 0.111 nan 4.420 nan 0.000 0.285 250 P C -0.447 176.851 177.300 -0.004 0.000 1.282 250 P CA -0.154 62.926 63.100 -0.033 0.000 0.778 250 P CB 0.340 32.058 31.700 0.030 0.000 1.222 251 S N -0.611 115.111 115.700 0.038 0.000 2.499 251 S HA 0.457 4.926 4.470 -0.002 0.000 0.279 251 S C 0.993 175.635 174.600 0.070 0.000 1.219 251 S CA 0.363 58.597 58.200 0.056 0.000 1.062 251 S CB 0.236 63.476 63.200 0.067 0.000 0.978 251 S HN 0.892 nan 8.310 nan 0.000 0.489 252 G N 2.321 111.170 108.800 0.080 0.000 2.179 252 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.257 252 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.257 252 G C 0.370 175.329 174.900 0.098 0.000 1.010 252 G CA 0.025 45.174 45.100 0.081 0.000 0.736 252 G HN 0.671 nan 8.290 nan 0.000 0.513 253 Q N -1.004 118.865 119.800 0.114 0.000 2.194 253 Q HA 0.182 4.521 4.340 -0.002 0.000 0.214 253 Q C 1.569 177.718 176.000 0.249 0.000 0.838 253 Q CA 0.358 56.258 55.803 0.162 0.000 0.972 253 Q CB 0.476 29.316 28.738 0.169 0.000 1.131 253 Q HN 0.644 nan 8.270 nan 0.000 0.498 254 E N 1.378 121.700 120.200 0.204 0.000 2.333 254 E HA -0.233 4.116 4.350 -0.002 0.000 0.198 254 E C 1.864 178.671 176.600 0.345 0.000 1.007 254 E CA 1.252 57.805 56.400 0.256 0.000 0.845 254 E CB -0.046 29.788 29.700 0.223 0.000 0.766 254 E HN 0.500 nan 8.360 nan 0.000 0.507 255 Q N 0.853 120.810 119.800 0.261 0.000 2.230 255 Q HA -0.101 4.237 4.340 -0.002 0.000 0.202 255 Q C 1.442 177.547 176.000 0.174 0.000 0.963 255 Q CA 1.005 56.929 55.803 0.202 0.000 0.866 255 Q CB -0.232 28.583 28.738 0.128 0.000 0.931 255 Q HN 0.255 nan 8.270 nan 0.000 0.452 256 R N -0.830 119.768 120.500 0.163 0.000 2.363 256 R HA 0.173 4.512 4.340 -0.002 0.000 0.236 256 R C -0.805 175.399 176.300 -0.160 0.000 0.966 256 R CA -0.087 56.019 56.100 0.010 0.000 1.100 256 R CB -0.106 30.162 30.300 -0.054 0.000 1.125 256 R HN 0.149 nan 8.270 nan 0.000 0.514 257 Y N 0.997 121.390 120.300 0.155 0.000 2.350 257 Y HA 0.291 4.839 4.550 -0.002 0.000 0.338 257 Y C 0.062 176.170 175.900 0.346 0.000 0.961 257 Y CA -0.780 57.457 58.100 0.228 0.000 1.100 257 Y CB 2.264 40.793 38.460 0.115 0.000 1.179 257 Y HN 0.051 nan 8.280 nan 0.000 0.454 258 T N -0.226 114.602 114.554 0.456 0.000 2.841 258 T HA 0.505 4.853 4.350 -0.002 0.000 0.283 258 T C -0.701 174.059 174.700 0.099 0.000 1.000 258 T CA -0.782 61.452 62.100 0.224 0.000 0.977 258 T CB 1.078 69.982 68.868 0.060 0.000 0.979 258 T HN 0.739 nan 8.240 nan 0.000 0.446 259 c N 4.190 122.592 118.600 -0.330 0.000 2.366 259 c HA 0.686 5.254 4.570 -0.002 0.000 0.345 259 c C -0.559 173.156 174.090 -0.625 0.000 1.209 259 c CA -0.273 55.631 56.329 -0.709 0.000 2.050 259 c CB -0.265 41.651 42.510 -0.989 0.000 2.359 259 c HN 1.026 nan 8.230 nan 0.000 0.527 260 H N 3.247 122.160 119.070 -0.262 0.000 2.679 260 H HA 0.520 5.075 4.556 -0.002 0.000 0.360 260 H C -1.056 174.182 175.328 -0.149 0.000 1.105 260 H CA -0.364 55.599 56.048 -0.142 0.000 1.196 260 H CB 1.913 31.625 29.762 -0.083 0.000 1.636 260 H HN 0.506 nan 8.280 nan 0.000 0.531 261 V N 3.310 123.216 119.914 -0.013 0.000 2.459 261 V HA 0.269 4.388 4.120 -0.002 0.000 0.295 261 V C -0.297 175.786 176.094 -0.019 0.000 1.029 261 V CA -0.707 61.563 62.300 -0.050 0.000 0.874 261 V CB 1.988 33.774 31.823 -0.061 0.000 0.985 261 V HN 0.707 nan 8.190 nan 0.000 0.438 262 Q N 2.978 122.754 119.800 -0.040 0.000 2.321 262 Q HA 0.693 5.031 4.340 -0.002 0.000 0.270 262 Q C -1.371 174.635 176.000 0.009 0.000 1.032 262 Q CA -0.664 55.129 55.803 -0.017 0.000 0.784 262 Q CB 2.701 31.420 28.738 -0.031 0.000 1.264 262 Q HN 0.873 nan 8.270 nan 0.000 0.448 263 H N -0.165 118.840 119.070 -0.109 0.000 3.094 263 H HA 0.069 4.623 4.556 -0.002 0.000 0.346 263 H C -0.029 175.257 175.328 -0.070 0.000 1.238 263 H CA -0.397 55.575 56.048 -0.126 0.000 1.209 263 H CB 1.639 31.307 29.762 -0.158 0.000 1.911 263 H HN 0.716 nan 8.280 nan 0.000 0.540 264 E N 2.112 121.972 120.200 -0.567 0.000 2.187 264 E HA -0.149 4.200 4.350 -0.002 0.000 0.199 264 E C 1.469 177.962 176.600 -0.178 0.000 1.004 264 E CA 1.706 57.882 56.400 -0.373 0.000 0.813 264 E CB -0.291 29.121 29.700 -0.480 0.000 0.736 264 E HN 0.763 nan 8.360 nan 0.000 0.468 265 G N -0.197 108.558 108.800 -0.075 0.000 2.813 265 G HA2 0.066 4.025 3.960 -0.002 0.000 0.209 265 G HA3 0.066 4.025 3.960 -0.002 0.000 0.209 265 G C 0.379 175.355 174.900 0.128 0.000 1.150 265 G CA -0.216 44.969 45.100 0.141 0.000 0.785 265 G HN 0.068 nan 8.290 nan 0.000 0.535 266 L N 0.889 122.174 121.223 0.104 0.000 2.295 266 L HA 0.290 4.628 4.340 -0.002 0.000 0.281 266 L C -1.583 175.309 176.870 0.038 0.000 1.018 266 L CA -1.818 53.066 54.840 0.074 0.000 0.841 266 L CB 2.313 44.417 42.059 0.075 0.000 1.218 266 L HN -0.083 nan 8.230 nan 0.000 0.424 267 P HA -0.109 nan 4.420 nan 0.000 0.214 267 P C 0.144 177.454 177.300 0.016 0.000 1.163 267 P CA 1.210 64.321 63.100 0.019 0.000 0.883 267 P CB 0.264 31.977 31.700 0.022 0.000 0.788 268 K N -0.563 119.850 120.400 0.022 0.000 2.270 268 K HA 0.379 4.698 4.320 -0.002 0.000 0.255 268 K C -2.502 174.115 176.600 0.029 0.000 0.936 268 K CA -2.544 53.756 56.287 0.022 0.000 0.809 268 K CB 1.178 33.691 32.500 0.022 0.000 1.131 268 K HN -0.173 nan 8.250 nan 0.000 0.427 269 P HA 0.056 nan 4.420 nan 0.000 0.271 269 P C -0.594 176.729 177.300 0.038 0.000 1.233 269 P CA -0.060 63.062 63.100 0.038 0.000 0.795 269 P CB 0.495 32.228 31.700 0.054 0.000 0.936 270 L N 0.810 122.049 121.223 0.027 0.000 2.313 270 L HA 0.360 4.698 4.340 -0.002 0.000 0.283 270 L C -0.018 176.830 176.870 -0.037 0.000 1.013 270 L CA -0.201 54.641 54.840 0.003 0.000 0.816 270 L CB 1.554 43.612 42.059 -0.002 0.000 1.236 270 L HN 0.253 nan 8.230 nan 0.000 0.419 271 T N 4.884 119.401 114.554 -0.062 0.000 2.842 271 T HA 0.542 4.891 4.350 -0.002 0.000 0.308 271 T C -0.480 174.129 174.700 -0.152 0.000 1.041 271 T CA -0.434 61.540 62.100 -0.210 0.000 0.964 271 T CB 0.506 69.299 68.868 -0.124 0.000 0.972 271 T HN 0.298 nan 8.240 nan 0.000 0.460 272 L N 1.736 122.854 121.223 -0.174 0.000 2.322 272 L HA 0.806 5.145 4.340 -0.002 0.000 0.281 272 L C -0.134 176.735 176.870 -0.002 0.000 1.014 272 L CA -1.004 53.802 54.840 -0.056 0.000 0.815 272 L CB 1.330 43.383 42.059 -0.010 0.000 1.247 272 L HN 0.346 nan 8.230 nan 0.000 0.421 273 R N 2.683 123.226 120.500 0.072 0.000 2.711 273 R HA 0.311 4.650 4.340 -0.002 0.000 0.284 273 R C -1.210 175.229 176.300 0.230 0.000 0.968 273 R CA -0.715 55.488 56.100 0.173 0.000 0.924 273 R CB 1.562 31.932 30.300 0.118 0.000 1.162 273 R HN 0.924 nan 8.270 nan 0.000 0.465 274 W N 7.026 128.403 121.300 0.128 0.000 2.598 274 W HA 0.048 4.707 4.660 -0.002 0.000 0.396 274 W C -0.783 175.765 176.519 0.048 0.000 1.142 274 W CA 0.372 57.774 57.345 0.095 0.000 1.568 274 W CB 0.135 29.662 29.460 0.112 0.000 1.637 274 W HN 0.691 nan 8.180 nan 0.000 0.417 275 E N 0.000 120.020 120.200 -0.300 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 275 E CA 0.000 56.234 56.400 -0.277 0.000 0.976 275 E CB 0.000 29.640 29.700 -0.100 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440