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 2z9s_1_D DATA FIRST_RESID 3 DATA SEQUENCE SGNAKIGHPA PSFKATAVMP DGQFKDISLS DYKGKYVVFF FYPLDFTFVS DATA SEQUENCE PTEIIAFSDR AEEFKKLNCQ VIGASVDSHF CHLAWINTPK KQGGLGPMNI DATA SEQUENCE PLVSDPKRTI AQDYGVLKAD EGISFRGLFI IDDKGILRQI TINDLPVGRS DATA SEQUENCE VDEILRLVQA FQFTDKHGEV CPAGWKPGSD TIKPDVNKSK EYFSKQK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.621 174.600 0.035 0.000 1.055 3 S CA 0.000 58.247 58.200 0.079 0.000 1.107 3 S CB 0.000 63.231 63.200 0.051 0.000 0.593 4 G N 2.982 111.793 108.800 0.018 0.000 2.596 4 G HA2 -0.386 3.572 3.960 -0.002 0.000 0.304 4 G HA3 -0.386 3.572 3.960 -0.002 0.000 0.304 4 G C 0.214 175.092 174.900 -0.038 0.000 1.189 4 G CA 0.919 46.011 45.100 -0.013 0.000 0.986 4 G HN 0.538 nan 8.290 nan 0.000 0.548 5 N N 1.686 120.332 118.700 -0.089 0.000 2.236 5 N HA 0.427 5.165 4.740 -0.002 0.000 0.196 5 N C 0.742 176.164 175.510 -0.146 0.000 1.114 5 N CA 0.274 53.269 53.050 -0.093 0.000 0.859 5 N CB 0.598 39.029 38.487 -0.093 0.000 0.982 5 N HN 0.781 nan 8.380 nan 0.000 0.493 6 A N 1.805 124.497 122.820 -0.214 0.000 2.475 6 A HA 0.159 4.477 4.320 -0.002 0.000 0.293 6 A C -0.067 177.486 177.584 -0.052 0.000 1.252 6 A CA 0.331 52.225 52.037 -0.238 0.000 0.920 6 A CB -0.107 18.722 19.000 -0.284 0.000 1.125 6 A HN 0.122 nan 8.150 nan 0.000 0.528 7 K N 3.036 123.412 120.400 -0.040 0.000 2.307 7 K HA 0.451 4.770 4.320 -0.002 0.000 0.263 7 K C -0.408 176.153 176.600 -0.064 0.000 0.973 7 K CA -0.365 55.881 56.287 -0.067 0.000 0.846 7 K CB 1.662 34.091 32.500 -0.119 0.000 1.100 7 K HN 0.690 nan 8.250 nan 0.000 0.438 8 I N 1.900 122.438 120.570 -0.054 0.000 2.752 8 I HA -0.104 4.065 4.170 -0.002 0.000 0.287 8 I C 1.375 177.445 176.117 -0.079 0.000 1.188 8 I CA 1.181 62.468 61.300 -0.023 0.000 1.427 8 I CB 0.555 38.559 38.000 0.007 0.000 1.365 8 I HN 1.052 nan 8.210 nan 0.000 0.585 9 G N 4.454 113.250 108.800 -0.007 0.000 2.162 9 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.260 9 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.260 9 G C 0.118 175.130 174.900 0.186 0.000 0.976 9 G CA -0.018 45.107 45.100 0.042 0.000 0.655 9 G HN 0.789 nan 8.290 nan 0.000 0.533 10 H N -0.300 118.766 119.070 -0.007 0.000 2.834 10 H HA 0.403 4.957 4.556 -0.003 0.000 0.369 10 H C -2.595 172.717 175.328 -0.028 0.000 1.174 10 H CA -2.616 53.421 56.048 -0.018 0.000 1.165 10 H CB 2.214 31.963 29.762 -0.020 0.000 1.820 10 H HN -0.005 nan 8.280 nan 0.000 0.558 11 P HA -0.016 nan 4.420 nan 0.000 0.261 11 P C -0.802 176.505 177.300 0.011 0.000 1.203 11 P CA 0.109 63.213 63.100 0.007 0.000 0.767 11 P CB 0.165 31.844 31.700 -0.035 0.000 0.785 12 A N 6.664 129.494 122.820 0.017 0.000 2.555 12 A HA 0.168 4.487 4.320 -0.002 0.000 0.233 12 A C -1.885 175.695 177.584 -0.007 0.000 1.060 12 A CA -0.704 51.348 52.037 0.025 0.000 0.759 12 A CB -1.217 17.862 19.000 0.132 0.000 0.995 12 A HN 0.410 nan 8.150 nan 0.000 0.506 13 P HA 0.107 nan 4.420 nan 0.000 0.263 13 P C 0.142 177.526 177.300 0.141 0.000 1.195 13 P CA 0.280 63.339 63.100 -0.068 0.000 0.762 13 P CB 0.594 32.105 31.700 -0.314 0.000 0.799 14 S N 3.607 119.339 115.700 0.054 0.000 2.600 14 S HA 0.719 5.187 4.470 -0.002 0.000 0.265 14 S C -0.287 174.383 174.600 0.117 0.000 1.325 14 S CA -0.226 57.958 58.200 -0.027 0.000 1.002 14 S CB -0.053 63.095 63.200 -0.085 0.000 0.921 14 S HN 0.439 nan 8.310 nan 0.000 0.554 15 F N -2.608 117.324 119.950 -0.031 0.000 2.746 15 F HA 0.672 5.198 4.527 -0.002 0.000 0.311 15 F C -1.302 174.467 175.800 -0.052 0.000 1.135 15 F CA -1.148 56.834 58.000 -0.029 0.000 0.954 15 F CB 1.291 40.276 39.000 -0.025 0.000 1.276 15 F HN 0.748 nan 8.300 nan 0.000 0.440 16 K N 2.451 122.976 120.400 0.209 0.000 2.579 16 K HA 0.874 5.193 4.320 -0.002 0.000 0.250 16 K C -1.691 175.017 176.600 0.181 0.000 0.952 16 K CA -0.545 55.812 56.287 0.116 0.000 0.857 16 K CB 1.653 34.167 32.500 0.022 0.000 1.123 16 K HN 1.209 nan 8.250 nan 0.000 0.433 17 A N 2.242 125.184 122.820 0.204 0.000 2.527 17 A HA 0.531 4.850 4.320 -0.002 0.000 0.293 17 A C -0.890 176.723 177.584 0.048 0.000 1.117 17 A CA -0.683 51.419 52.037 0.108 0.000 0.723 17 A CB 1.698 20.749 19.000 0.085 0.000 1.313 17 A HN 0.524 nan 8.150 nan 0.000 0.411 18 T N 2.127 116.672 114.554 -0.016 0.000 2.776 18 T HA 0.513 4.862 4.350 -0.002 0.000 0.292 18 T C 0.467 175.114 174.700 -0.088 0.000 0.921 18 T CA 0.664 62.706 62.100 -0.097 0.000 1.038 18 T CB -0.096 68.637 68.868 -0.225 0.000 0.910 18 T HN 1.030 nan 8.240 nan 0.000 0.536 19 A N 3.256 126.067 122.820 -0.015 0.000 2.248 19 A HA 0.755 5.074 4.320 -0.002 0.000 0.316 19 A C -0.138 177.499 177.584 0.089 0.000 1.101 19 A CA -0.661 51.406 52.037 0.049 0.000 0.875 19 A CB 0.908 19.965 19.000 0.095 0.000 1.207 19 A HN 0.568 nan 8.150 nan 0.000 0.504 20 V N 2.960 122.977 119.914 0.172 0.000 2.275 20 V HA 0.198 4.316 4.120 -0.002 0.000 0.272 20 V C -0.139 176.066 176.094 0.185 0.000 1.028 20 V CA -0.531 61.929 62.300 0.267 0.000 0.810 20 V CB 0.644 32.663 31.823 0.327 0.000 1.043 20 V HN 0.822 nan 8.190 nan 0.000 0.453 21 M N 5.659 125.354 119.600 0.157 0.000 2.252 21 M HA 0.169 4.648 4.480 -0.002 0.000 0.321 21 M C -1.128 175.223 176.300 0.085 0.000 1.070 21 M CA -1.982 53.383 55.300 0.108 0.000 1.143 21 M CB -0.026 32.627 32.600 0.088 0.000 1.498 21 M HN 0.182 nan 8.290 nan 0.000 0.445 22 P HA -0.163 nan 4.420 nan 0.000 0.215 22 P C -0.270 177.053 177.300 0.038 0.000 1.157 22 P CA 1.369 64.498 63.100 0.048 0.000 0.868 22 P CB -0.218 31.511 31.700 0.048 0.000 0.788 23 D N -0.609 119.812 120.400 0.035 0.000 2.941 23 D HA 0.292 4.931 4.640 -0.002 0.000 0.236 23 D C 0.955 177.261 176.300 0.010 0.000 1.147 23 D CA -0.017 53.995 54.000 0.021 0.000 0.975 23 D CB -1.160 39.651 40.800 0.019 0.000 1.162 23 D HN 0.170 nan 8.370 nan 0.000 0.444 24 G N 1.426 110.235 108.800 0.015 0.000 2.707 24 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.279 24 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.279 24 G C -0.114 174.766 174.900 -0.032 0.000 1.345 24 G CA 0.163 45.261 45.100 -0.003 0.000 0.912 24 G HN 1.383 nan 8.290 nan 0.000 0.563 25 Q N -2.612 117.100 119.800 -0.146 0.000 3.229 25 Q HA -0.152 4.187 4.340 -0.002 0.000 0.025 25 Q C -0.638 175.320 176.000 -0.070 0.000 1.712 25 Q CA 1.041 56.663 55.803 -0.301 0.000 0.235 25 Q CB -1.254 27.368 28.738 -0.193 0.000 0.860 25 Q HN 1.146 nan 8.270 nan 0.000 0.322 26 F N 0.871 120.791 119.950 -0.050 0.000 2.377 26 F HA 0.736 5.263 4.527 -0.001 0.000 0.328 26 F C 0.796 176.542 175.800 -0.091 0.000 1.094 26 F CA -0.855 57.077 58.000 -0.112 0.000 1.093 26 F CB 1.571 40.420 39.000 -0.251 0.000 1.214 26 F HN 0.405 nan 8.300 nan 0.000 0.518 27 K N 1.006 121.478 120.400 0.121 0.000 2.569 27 K HA 0.147 4.465 4.320 -0.002 0.000 0.259 27 K C -2.125 174.485 176.600 0.017 0.000 0.932 27 K CA -0.886 55.431 56.287 0.050 0.000 0.833 27 K CB 2.195 34.728 32.500 0.055 0.000 1.340 27 K HN 0.489 nan 8.250 nan 0.000 0.429 28 D N 3.067 123.465 120.400 -0.002 0.000 2.338 28 D HA 0.223 4.862 4.640 -0.002 0.000 0.255 28 D C -0.163 176.144 176.300 0.011 0.000 1.237 28 D CA 0.075 54.072 54.000 -0.005 0.000 0.883 28 D CB 0.428 41.218 40.800 -0.017 0.000 1.087 28 D HN 0.206 nan 8.370 nan 0.000 0.485 29 I N 1.416 122.015 120.570 0.048 0.000 2.648 29 I HA 0.392 4.560 4.170 -0.002 0.000 0.304 29 I C 0.349 176.495 176.117 0.049 0.000 1.009 29 I CA -0.650 60.691 61.300 0.069 0.000 1.114 29 I CB 1.714 39.816 38.000 0.170 0.000 1.293 29 I HN 0.157 nan 8.210 nan 0.000 0.449 30 S N 3.620 119.289 115.700 -0.052 0.000 2.570 30 S HA 0.377 4.845 4.470 -0.002 0.000 0.286 30 S C 0.543 174.937 174.600 -0.344 0.000 1.099 30 S CA -0.510 57.542 58.200 -0.246 0.000 0.913 30 S CB 2.321 65.389 63.200 -0.218 0.000 1.085 30 S HN 0.531 nan 8.310 nan 0.000 0.480 31 L N 2.777 123.509 121.223 -0.818 0.000 2.141 31 L HA -0.050 4.288 4.340 -0.002 0.000 0.209 31 L C 2.185 178.912 176.870 -0.238 0.000 1.094 31 L CA 2.115 56.602 54.840 -0.587 0.000 0.763 31 L CB -0.850 40.639 42.059 -0.950 0.000 0.908 31 L HN 0.835 nan 8.230 nan 0.000 0.437 32 S N -1.775 113.757 115.700 -0.280 0.000 2.507 32 S HA -0.129 4.339 4.470 -0.002 0.000 0.235 32 S C 1.479 175.963 174.600 -0.194 0.000 0.988 32 S CA 0.889 58.977 58.200 -0.187 0.000 0.944 32 S CB -0.670 62.427 63.200 -0.172 0.000 0.762 32 S HN 0.479 nan 8.310 nan 0.000 0.526 33 D N 1.058 121.288 120.400 -0.284 0.000 2.178 33 D HA -0.027 4.612 4.640 -0.002 0.000 0.202 33 D C 0.670 176.626 176.300 -0.573 0.000 0.974 33 D CA 1.006 54.728 54.000 -0.463 0.000 0.841 33 D CB -0.314 40.076 40.800 -0.683 0.000 0.953 33 D HN 0.619 nan 8.370 nan 0.000 0.478 34 Y N 0.508 120.753 120.300 -0.090 0.000 2.493 34 Y HA 0.149 4.698 4.550 -0.003 0.000 0.275 34 Y C 0.857 176.734 175.900 -0.040 0.000 1.183 34 Y CA -0.423 57.648 58.100 -0.048 0.000 1.258 34 Y CB -0.103 38.333 38.460 -0.039 0.000 1.108 34 Y HN -0.280 nan 8.280 nan 0.000 0.521 35 K N 1.021 121.423 120.400 0.005 0.000 2.436 35 K HA 0.235 4.554 4.320 -0.002 0.000 0.282 35 K C 0.967 177.578 176.600 0.018 0.000 1.044 35 K CA 1.260 57.545 56.287 -0.002 0.000 1.028 35 K CB -0.133 32.341 32.500 -0.043 0.000 0.919 35 K HN 0.572 nan 8.250 nan 0.000 0.474 36 G N 3.651 112.478 108.800 0.045 0.000 2.480 36 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.193 36 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.193 36 G C -0.684 174.283 174.900 0.111 0.000 1.004 36 G CA -0.145 44.992 45.100 0.061 0.000 0.696 36 G HN 0.616 nan 8.290 nan 0.000 0.478 37 K N -0.057 120.429 120.400 0.143 0.000 2.400 37 K HA 0.705 5.024 4.320 -0.002 0.000 0.246 37 K C -0.947 175.796 176.600 0.238 0.000 0.995 37 K CA -1.125 55.288 56.287 0.210 0.000 0.840 37 K CB 1.873 34.499 32.500 0.210 0.000 1.293 37 K HN -0.010 nan 8.250 nan 0.000 0.445 38 Y N 0.220 120.592 120.300 0.120 0.000 2.330 38 Y HA 0.245 4.794 4.550 -0.002 0.000 0.341 38 Y C 0.161 176.132 175.900 0.119 0.000 1.278 38 Y CA 0.023 58.197 58.100 0.123 0.000 1.453 38 Y CB 1.139 39.690 38.460 0.151 0.000 1.342 38 Y HN 0.222 nan 8.280 nan 0.000 0.590 39 V N 2.057 122.080 119.914 0.182 0.000 2.808 39 V HA 0.320 4.439 4.120 -0.002 0.000 0.308 39 V C -1.257 174.937 176.094 0.167 0.000 1.099 39 V CA -1.034 61.339 62.300 0.122 0.000 0.920 39 V CB 1.975 33.818 31.823 0.033 0.000 1.014 39 V HN 0.380 nan 8.190 nan 0.000 0.425 40 V N 5.255 125.248 119.914 0.133 0.000 2.284 40 V HA 0.360 4.478 4.120 -0.002 0.000 0.274 40 V C -0.664 175.512 176.094 0.137 0.000 1.023 40 V CA -0.353 62.026 62.300 0.131 0.000 0.808 40 V CB 1.008 32.840 31.823 0.015 0.000 1.035 40 V HN 0.692 nan 8.190 nan 0.000 0.445 41 F N 8.438 128.392 119.950 0.007 0.000 2.368 41 F HA 0.623 5.148 4.527 -0.003 0.000 0.362 41 F C -0.339 175.415 175.800 -0.076 0.000 1.137 41 F CA -2.040 55.883 58.000 -0.127 0.000 1.161 41 F CB 0.352 39.245 39.000 -0.179 0.000 1.265 41 F HN 0.435 nan 8.300 nan 0.000 0.530 42 F N 4.937 124.555 119.950 -0.554 0.000 2.480 42 F HA 0.754 5.279 4.527 -0.002 0.000 0.329 42 F C -1.757 173.657 175.800 -0.643 0.000 1.091 42 F CA -1.891 55.798 58.000 -0.518 0.000 0.972 42 F CB 0.588 39.332 39.000 -0.427 0.000 1.150 42 F HN 0.141 nan 8.300 nan 0.000 0.467 43 F N 2.802 122.557 119.950 -0.325 0.000 2.425 43 F HA 0.584 5.110 4.527 -0.001 0.000 0.331 43 F C -0.587 175.214 175.800 0.003 0.000 1.085 43 F CA -0.813 56.981 58.000 -0.343 0.000 1.028 43 F CB 1.659 40.511 39.000 -0.247 0.000 1.177 43 F HN 0.601 nan 8.300 nan 0.000 0.487 44 Y N 1.840 122.202 120.300 0.103 0.000 2.433 44 Y HA 0.466 5.016 4.550 -0.001 0.000 0.337 44 Y C -2.452 173.496 175.900 0.081 0.000 1.026 44 Y CA -2.702 55.477 58.100 0.133 0.000 1.037 44 Y CB 0.927 39.486 38.460 0.164 0.000 1.245 44 Y HN 0.295 nan 8.280 nan 0.000 0.443 45 P HA -0.245 nan 4.420 nan 0.000 0.208 45 P C -0.208 177.048 177.300 -0.074 0.000 0.999 45 P CA 1.579 64.672 63.100 -0.011 0.000 0.988 45 P CB 0.918 32.646 31.700 0.048 0.000 0.745 46 L N -1.968 119.273 121.223 0.028 0.000 2.327 46 L HA 0.404 4.743 4.340 -0.002 0.000 0.258 46 L C -0.157 176.713 176.870 -0.000 0.000 1.024 46 L CA -1.116 53.709 54.840 -0.024 0.000 0.825 46 L CB 1.907 43.917 42.059 -0.080 0.000 1.386 46 L HN -0.177 nan 8.230 nan 0.000 0.417 47 D N 0.036 120.345 120.400 -0.151 0.000 2.329 47 D HA 0.403 5.042 4.640 -0.002 0.000 0.246 47 D C -0.332 175.343 176.300 -1.042 0.000 1.111 47 D CA 0.303 53.806 54.000 -0.828 0.000 0.941 47 D CB 0.487 41.040 40.800 -0.411 0.000 1.169 47 D HN 0.336 nan 8.370 nan 0.000 0.441 48 F N -1.526 117.125 119.950 -2.165 0.000 3.074 48 F HA -0.257 4.268 4.527 -0.003 0.000 0.289 48 F C 0.853 176.243 175.800 -0.684 0.000 0.863 48 F CA 0.752 58.058 58.000 -1.156 0.000 1.121 48 F CB -2.326 36.257 39.000 -0.696 0.000 1.169 48 F HN 0.329 nan 8.300 nan 0.000 0.570 49 T N -3.978 110.251 114.554 -0.540 0.000 2.735 49 T HA 0.777 5.126 4.350 -0.002 0.000 0.262 49 T C 0.846 175.209 174.700 -0.561 0.000 0.955 49 T CA -0.217 61.467 62.100 -0.693 0.000 1.022 49 T CB 1.002 69.614 68.868 -0.427 0.000 1.455 49 T HN -0.133 nan 8.240 nan 0.000 0.583 50 F N -0.173 119.851 119.950 0.123 0.000 2.324 50 F HA 0.266 4.792 4.527 -0.003 0.000 0.260 50 F C 2.807 178.683 175.800 0.126 0.000 1.073 50 F CA -0.104 57.971 58.000 0.125 0.000 1.073 50 F CB -1.395 37.659 39.000 0.090 0.000 1.114 50 F HN 0.246 nan 8.300 nan 0.000 0.588 51 V N 0.323 120.429 119.914 0.320 0.000 2.370 51 V HA -0.315 3.804 4.120 -0.002 0.000 0.252 51 V C 2.275 178.472 176.094 0.172 0.000 1.068 51 V CA 2.146 64.571 62.300 0.208 0.000 1.061 51 V CB -1.286 30.650 31.823 0.187 0.000 0.656 51 V HN 0.371 nan 8.190 nan 0.000 0.455 52 S N 0.673 116.486 115.700 0.187 0.000 2.363 52 S HA -0.142 4.327 4.470 -0.002 0.000 0.218 52 S C 0.296 174.948 174.600 0.088 0.000 1.035 52 S CA 2.041 60.344 58.200 0.173 0.000 1.043 52 S CB -1.687 61.657 63.200 0.240 0.000 0.986 52 S HN 0.593 nan 8.310 nan 0.000 0.423 53 P HA -0.176 nan 4.420 nan 0.000 0.216 53 P C 1.693 178.947 177.300 -0.076 0.000 1.150 53 P CA 2.045 65.095 63.100 -0.083 0.000 0.843 53 P CB -0.692 31.026 31.700 0.030 0.000 0.787 54 T N -2.706 111.860 114.554 0.019 0.000 2.833 54 T HA -0.129 4.219 4.350 -0.002 0.000 0.269 54 T C 1.808 176.495 174.700 -0.022 0.000 1.054 54 T CA 1.128 63.229 62.100 0.001 0.000 1.135 54 T CB -0.721 68.171 68.868 0.040 0.000 0.869 54 T HN 0.229 nan 8.240 nan 0.000 0.466 55 E N 0.480 120.687 120.200 0.011 0.000 2.051 55 E HA 0.060 4.409 4.350 -0.002 0.000 0.189 55 E C 2.234 178.858 176.600 0.040 0.000 0.979 55 E CA 0.830 57.245 56.400 0.025 0.000 0.803 55 E CB -0.162 29.604 29.700 0.110 0.000 0.761 55 E HN 0.435 nan 8.360 nan 0.000 0.451 56 I N 2.577 123.153 120.570 0.010 0.000 2.315 56 I HA -0.158 4.011 4.170 -0.002 0.000 0.248 56 I C 2.073 178.169 176.117 -0.035 0.000 1.117 56 I CA 1.108 62.422 61.300 0.024 0.000 1.404 56 I CB -0.418 37.508 38.000 -0.122 0.000 1.071 56 I HN 0.094 nan 8.210 nan 0.000 0.419 57 I N 0.675 121.172 120.570 -0.121 0.000 3.001 57 I HA 0.007 4.175 4.170 -0.002 0.000 0.268 57 I C 2.286 178.353 176.117 -0.083 0.000 1.267 57 I CA 1.365 62.594 61.300 -0.117 0.000 1.472 57 I CB -1.894 36.016 38.000 -0.150 0.000 1.089 57 I HN 0.161 nan 8.210 nan 0.000 0.468 58 A N 1.031 123.790 122.820 -0.101 0.000 1.897 58 A HA -0.052 4.267 4.320 -0.002 0.000 0.215 58 A C 1.946 179.403 177.584 -0.212 0.000 1.181 58 A CA 1.124 53.056 52.037 -0.174 0.000 0.620 58 A CB -0.961 17.884 19.000 -0.258 0.000 0.821 58 A HN 0.385 nan 8.150 nan 0.000 0.443 59 F N -0.118 119.724 119.950 -0.179 0.000 2.163 59 F HA -0.073 4.452 4.527 -0.002 0.000 0.297 59 F C 2.953 178.683 175.800 -0.117 0.000 1.094 59 F CA 1.415 59.286 58.000 -0.215 0.000 1.290 59 F CB -0.465 38.270 39.000 -0.442 0.000 1.017 59 F HN 0.252 nan 8.300 nan 0.000 0.483 60 S N 0.131 115.882 115.700 0.085 0.000 2.359 60 S HA -0.234 4.235 4.470 -0.002 0.000 0.223 60 S C 1.883 176.500 174.600 0.029 0.000 1.039 60 S CA 2.099 60.323 58.200 0.039 0.000 1.042 60 S CB -0.488 62.704 63.200 -0.013 0.000 0.915 60 S HN 0.292 nan 8.310 nan 0.000 0.439 61 D N 0.658 121.058 120.400 -0.000 0.000 2.149 61 D HA -0.036 4.602 4.640 -0.002 0.000 0.198 61 D C 1.752 178.066 176.300 0.023 0.000 0.990 61 D CA 1.045 55.042 54.000 -0.004 0.000 0.839 61 D CB -0.192 40.588 40.800 -0.033 0.000 0.948 61 D HN 0.460 nan 8.370 nan 0.000 0.460 62 R N 0.093 120.620 120.500 0.045 0.000 2.466 62 R HA 0.402 4.741 4.340 -0.002 0.000 0.279 62 R C 1.581 178.021 176.300 0.234 0.000 0.976 62 R CA 0.040 56.200 56.100 0.100 0.000 1.081 62 R CB 0.525 30.869 30.300 0.074 0.000 1.215 62 R HN 0.009 nan 8.270 nan 0.000 0.546 63 A N 1.616 124.553 122.820 0.195 0.000 1.917 63 A HA -0.219 4.100 4.320 -0.002 0.000 0.219 63 A C 1.868 179.595 177.584 0.239 0.000 1.182 63 A CA 1.331 53.509 52.037 0.235 0.000 0.633 63 A CB -0.141 18.937 19.000 0.130 0.000 0.819 63 A HN 0.195 nan 8.150 nan 0.000 0.448 64 E N -0.123 120.165 120.200 0.146 0.000 2.171 64 E HA -0.221 4.127 4.350 -0.002 0.000 0.197 64 E C 1.881 178.541 176.600 0.100 0.000 0.997 64 E CA 1.514 57.978 56.400 0.107 0.000 0.810 64 E CB -0.281 29.458 29.700 0.064 0.000 0.738 64 E HN 0.801 nan 8.360 nan 0.000 0.467 65 E N -0.848 119.408 120.200 0.093 0.000 2.150 65 E HA -0.121 4.227 4.350 -0.002 0.000 0.193 65 E C 1.770 178.333 176.600 -0.062 0.000 0.985 65 E CA 0.643 57.032 56.400 -0.019 0.000 0.814 65 E CB -0.118 29.520 29.700 -0.104 0.000 0.752 65 E HN 0.222 nan 8.360 nan 0.000 0.466 66 F N 0.979 120.970 119.950 0.068 0.000 2.367 66 F HA 0.001 4.527 4.527 -0.002 0.000 0.298 66 F C 2.284 178.134 175.800 0.084 0.000 1.094 66 F CA 0.714 58.769 58.000 0.091 0.000 1.409 66 F CB 0.084 39.161 39.000 0.127 0.000 1.064 66 F HN -0.151 nan 8.300 nan 0.000 0.528 67 K N 1.031 121.571 120.400 0.234 0.000 2.062 67 K HA -0.124 4.195 4.320 -0.002 0.000 0.205 67 K C 1.654 178.320 176.600 0.110 0.000 1.051 67 K CA 1.060 57.444 56.287 0.161 0.000 0.941 67 K CB -0.043 32.535 32.500 0.130 0.000 0.719 67 K HN 0.120 nan 8.250 nan 0.000 0.440 68 K N 0.521 120.966 120.400 0.076 0.000 2.585 68 K HA -0.073 4.245 4.320 -0.002 0.000 0.194 68 K C 1.049 177.671 176.600 0.036 0.000 1.037 68 K CA 0.587 56.900 56.287 0.044 0.000 0.964 68 K CB 0.097 32.608 32.500 0.017 0.000 0.787 68 K HN 0.256 nan 8.250 nan 0.000 0.488 69 L N -0.157 121.097 121.223 0.051 0.000 3.069 69 L HA 0.115 4.454 4.340 -0.002 0.000 0.271 69 L C 0.161 177.079 176.870 0.079 0.000 1.201 69 L CA -0.259 54.603 54.840 0.036 0.000 1.015 69 L CB -0.134 41.921 42.059 -0.006 0.000 1.371 69 L HN 0.286 nan 8.230 nan 0.000 0.574 70 N N 0.381 119.149 118.700 0.112 0.000 2.758 70 N HA -0.222 4.517 4.740 -0.002 0.000 0.248 70 N C -0.514 175.118 175.510 0.203 0.000 1.076 70 N CA 0.125 53.261 53.050 0.143 0.000 0.696 70 N CB -0.633 37.933 38.487 0.130 0.000 0.979 70 N HN 0.336 nan 8.380 nan 0.000 0.550 71 C N 1.540 120.978 119.300 0.231 0.000 2.322 71 C HA 0.352 4.811 4.460 -0.002 0.000 0.324 71 C C 0.036 175.176 174.990 0.251 0.000 1.249 71 C CA -0.603 58.596 59.018 0.302 0.000 1.453 71 C CB 1.306 29.293 27.740 0.413 0.000 2.145 71 C HN 0.370 nan 8.230 nan 0.000 0.466 72 Q N 3.558 123.454 119.800 0.159 0.000 2.267 72 Q HA 0.467 4.805 4.340 -0.002 0.000 0.255 72 Q C -0.711 175.259 176.000 -0.049 0.000 0.923 72 Q CA 0.084 55.899 55.803 0.020 0.000 0.925 72 Q CB 1.818 30.474 28.738 -0.136 0.000 1.195 72 Q HN 0.707 nan 8.270 nan 0.000 0.417 73 V N 5.470 125.330 119.914 -0.091 0.000 2.532 73 V HA 0.538 4.657 4.120 -0.002 0.000 0.295 73 V C 0.127 176.161 176.094 -0.100 0.000 1.041 73 V CA -0.505 61.702 62.300 -0.155 0.000 0.926 73 V CB 1.647 33.296 31.823 -0.289 0.000 0.992 73 V HN 0.611 nan 8.190 nan 0.000 0.457 74 I N 3.144 123.691 120.570 -0.040 0.000 2.534 74 I HA 0.525 4.694 4.170 -0.002 0.000 0.288 74 I C 0.502 176.426 176.117 -0.322 0.000 1.077 74 I CA -0.431 60.820 61.300 -0.082 0.000 1.051 74 I CB 2.069 40.033 38.000 -0.060 0.000 1.234 74 I HN 0.716 nan 8.210 nan 0.000 0.425 75 G N 4.054 112.578 108.800 -0.461 0.000 2.448 75 G HA2 0.776 4.734 3.960 -0.002 0.000 0.285 75 G HA3 0.776 4.734 3.960 -0.002 0.000 0.285 75 G C -0.865 173.661 174.900 -0.624 0.000 1.176 75 G CA -0.321 44.124 45.100 -1.092 0.000 0.852 75 G HN 0.795 nan 8.290 nan 0.000 0.530 76 A N 0.263 122.635 122.820 -0.746 0.000 2.520 76 A HA 0.859 5.178 4.320 -0.002 0.000 0.298 76 A C -0.409 176.793 177.584 -0.637 0.000 1.051 76 A CA -0.153 51.538 52.037 -0.577 0.000 0.690 76 A CB 1.908 20.308 19.000 -0.998 0.000 1.281 76 A HN 1.770 nan 8.150 nan 0.000 0.402 77 S N -0.024 115.432 115.700 -0.407 0.000 2.588 77 S HA 0.502 4.971 4.470 -0.002 0.000 0.269 77 S C 0.547 175.050 174.600 -0.162 0.000 1.157 77 S CA 0.146 58.046 58.200 -0.500 0.000 0.824 77 S CB 1.131 63.822 63.200 -0.848 0.000 1.126 77 S HN 1.890 nan 8.310 nan 0.000 0.464 78 V N -0.359 119.463 119.914 -0.152 0.000 3.129 78 V HA 0.253 4.372 4.120 -0.002 0.000 0.259 78 V C 0.563 176.591 176.094 -0.110 0.000 1.116 78 V CA 0.522 62.757 62.300 -0.109 0.000 1.127 78 V CB -0.965 30.793 31.823 -0.108 0.000 0.742 78 V HN 0.753 nan 8.190 nan 0.000 0.474 79 D N 2.943 123.300 120.400 -0.071 0.000 2.423 79 D HA 0.134 4.772 4.640 -0.002 0.000 0.238 79 D C 0.792 176.926 176.300 -0.278 0.000 1.142 79 D CA 0.973 54.934 54.000 -0.065 0.000 0.884 79 D CB 1.345 42.221 40.800 0.126 0.000 1.199 79 D HN 0.628 nan 8.370 nan 0.000 0.438 80 S N 1.204 116.751 115.700 -0.255 0.000 2.576 80 S HA -0.041 4.428 4.470 -0.002 0.000 0.272 80 S C 1.238 175.467 174.600 -0.619 0.000 1.352 80 S CA -0.207 57.736 58.200 -0.429 0.000 1.021 80 S CB 0.459 63.465 63.200 -0.324 0.000 0.887 80 S HN 0.573 nan 8.310 nan 0.000 0.542 81 H N 0.410 119.136 119.070 -0.573 0.000 2.456 81 H HA 0.051 4.605 4.556 -0.002 0.000 0.296 81 H C 1.111 176.176 175.328 -0.438 0.000 1.079 81 H CA 1.298 56.943 56.048 -0.671 0.000 1.322 81 H CB -0.616 28.563 29.762 -0.972 0.000 1.388 81 H HN 0.519 nan 8.280 nan 0.000 0.538 82 F N 0.666 120.350 119.950 -0.444 0.000 2.134 82 F HA -0.168 4.358 4.527 -0.003 0.000 0.299 82 F C 2.859 178.716 175.800 0.096 0.000 1.097 82 F CA 0.913 58.887 58.000 -0.044 0.000 1.264 82 F CB -1.076 37.863 39.000 -0.101 0.000 1.001 82 F HN 0.439 nan 8.300 nan 0.000 0.479 83 C N -0.061 119.369 119.300 0.218 0.000 2.436 83 C HA -0.235 4.224 4.460 -0.002 0.000 0.277 83 C C 2.983 178.248 174.990 0.460 0.000 1.241 83 C CA 1.400 60.617 59.018 0.332 0.000 1.721 83 C CB -1.242 26.648 27.740 0.250 0.000 2.043 83 C HN 0.456 nan 8.230 nan 0.000 0.472 84 H N 0.222 119.434 119.070 0.237 0.000 2.289 84 H HA -0.148 4.406 4.556 -0.002 0.000 0.294 84 H C 1.937 177.430 175.328 0.276 0.000 1.095 84 H CA 2.205 58.415 56.048 0.271 0.000 1.256 84 H CB -1.131 28.750 29.762 0.197 0.000 1.359 84 H HN 0.437 nan 8.280 nan 0.000 0.487 85 L N 0.552 122.040 121.223 0.442 0.000 1.989 85 L HA -0.158 4.181 4.340 -0.002 0.000 0.211 85 L C 2.473 179.547 176.870 0.339 0.000 1.071 85 L CA 2.085 57.160 54.840 0.391 0.000 0.749 85 L CB -1.298 41.068 42.059 0.513 0.000 0.890 85 L HN 0.285 nan 8.230 nan 0.000 0.431 86 A N -1.464 121.593 122.820 0.395 0.000 1.892 86 A HA -0.306 4.013 4.320 -0.002 0.000 0.218 86 A C 2.170 180.021 177.584 0.445 0.000 1.188 86 A CA 2.003 54.281 52.037 0.402 0.000 0.631 86 A CB -1.534 17.733 19.000 0.445 0.000 0.822 86 A HN 0.721 nan 8.150 nan 0.000 0.447 87 W N 1.087 122.468 121.300 0.134 0.000 2.363 87 W HA -0.153 4.507 4.660 -0.001 0.000 0.296 87 W C 1.901 178.343 176.519 -0.130 0.000 1.212 87 W CA 1.491 58.671 57.345 -0.275 0.000 1.260 87 W CB -0.567 28.424 29.460 -0.782 0.000 1.131 87 W HN 0.505 nan 8.180 nan 0.000 0.530 88 I N 0.261 120.827 120.570 -0.006 0.000 2.394 88 I HA -0.134 4.034 4.170 -0.002 0.000 0.251 88 I C 1.141 177.241 176.117 -0.029 0.000 1.136 88 I CA 1.889 63.114 61.300 -0.125 0.000 1.425 88 I CB -1.004 36.972 38.000 -0.040 0.000 1.079 88 I HN -0.182 nan 8.210 nan 0.000 0.425 89 N N 1.731 120.480 118.700 0.082 0.000 2.652 89 N HA 0.134 4.873 4.740 -0.002 0.000 0.259 89 N C -0.791 174.794 175.510 0.126 0.000 1.240 89 N CA 0.295 53.404 53.050 0.099 0.000 0.951 89 N CB -0.193 38.374 38.487 0.133 0.000 1.281 89 N HN 0.445 nan 8.380 nan 0.000 0.507 90 T N 0.680 115.294 114.554 0.098 0.000 2.921 90 T HA 0.316 4.665 4.350 -0.002 0.000 0.297 90 T C -2.732 172.008 174.700 0.067 0.000 1.013 90 T CA -1.287 60.900 62.100 0.146 0.000 0.990 90 T CB 2.676 71.725 68.868 0.301 0.000 1.023 90 T HN -0.087 nan 8.240 nan 0.000 0.447 91 P HA 0.077 nan 4.420 nan 0.000 0.261 91 P C 0.596 177.915 177.300 0.032 0.000 1.173 91 P CA 0.029 63.154 63.100 0.042 0.000 0.760 91 P CB 0.627 32.361 31.700 0.057 0.000 0.783 92 K N 2.944 123.340 120.400 -0.006 0.000 2.032 92 K HA -0.196 4.123 4.320 -0.002 0.000 0.209 92 K C 1.692 178.311 176.600 0.031 0.000 1.048 92 K CA 1.513 57.790 56.287 -0.016 0.000 0.927 92 K CB -0.185 32.293 32.500 -0.037 0.000 0.712 92 K HN 0.399 nan 8.250 nan 0.000 0.441 93 K N 0.578 120.999 120.400 0.034 0.000 2.360 93 K HA -0.130 4.188 4.320 -0.002 0.000 0.201 93 K C 1.443 178.088 176.600 0.075 0.000 1.046 93 K CA 0.924 57.239 56.287 0.048 0.000 0.940 93 K CB 0.170 32.693 32.500 0.039 0.000 0.748 93 K HN 0.163 nan 8.250 nan 0.000 0.465 94 Q N -0.810 119.045 119.800 0.091 0.000 2.220 94 Q HA 0.081 4.419 4.340 -0.002 0.000 0.205 94 Q C 0.560 176.671 176.000 0.185 0.000 0.865 94 Q CA 0.327 56.207 55.803 0.128 0.000 0.960 94 Q CB 1.355 30.171 28.738 0.130 0.000 1.097 94 Q HN 0.484 nan 8.270 nan 0.000 0.493 95 G N 0.245 109.149 108.800 0.174 0.000 2.136 95 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.242 95 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.242 95 G C 0.432 175.517 174.900 0.309 0.000 0.989 95 G CA 0.062 45.309 45.100 0.244 0.000 0.682 95 G HN 0.537 nan 8.290 nan 0.000 0.522 96 G N -1.449 107.433 108.800 0.137 0.000 2.568 96 G HA2 0.671 4.630 3.960 -0.002 0.000 0.293 96 G HA3 0.671 4.630 3.960 -0.002 0.000 0.293 96 G C 1.058 175.712 174.900 -0.411 0.000 1.347 96 G CA -0.337 44.723 45.100 -0.067 0.000 1.039 96 G HN 0.419 nan 8.290 nan 0.000 0.523 97 L N -0.111 120.720 121.223 -0.654 0.000 2.388 97 L HA 0.351 4.689 4.340 -0.002 0.000 0.209 97 L C 1.536 178.227 176.870 -0.297 0.000 1.061 97 L CA 0.787 55.271 54.840 -0.593 0.000 0.834 97 L CB -0.667 40.912 42.059 -0.800 0.000 1.029 97 L HN 0.955 nan 8.230 nan 0.000 0.473 98 G N 0.626 109.300 108.800 -0.210 0.000 2.757 98 G HA2 -0.162 3.796 3.960 -0.002 0.000 0.638 98 G HA3 -0.162 3.796 3.960 -0.002 0.000 0.638 98 G C -2.670 172.170 174.900 -0.100 0.000 1.344 98 G CA -0.768 44.266 45.100 -0.111 0.000 0.855 98 G HN 0.052 nan 8.290 nan 0.000 0.537 99 P HA 0.244 nan 4.420 nan 0.000 0.267 99 P C -0.287 176.980 177.300 -0.056 0.000 1.201 99 P CA 0.414 63.491 63.100 -0.040 0.000 0.775 99 P CB 0.432 32.120 31.700 -0.019 0.000 0.854 100 M N 2.582 122.159 119.600 -0.039 0.000 2.393 100 M HA 0.231 4.709 4.480 -0.002 0.000 0.316 100 M C 0.587 176.886 176.300 -0.002 0.000 1.087 100 M CA -0.201 55.076 55.300 -0.037 0.000 0.937 100 M CB 1.344 33.914 32.600 -0.051 0.000 1.668 100 M HN 0.304 nan 8.290 nan 0.000 0.438 101 N N 1.839 120.543 118.700 0.008 0.000 2.279 101 N HA 0.283 5.021 4.740 -0.002 0.000 0.226 101 N C -0.704 174.830 175.510 0.039 0.000 1.126 101 N CA -0.085 52.982 53.050 0.028 0.000 0.846 101 N CB 0.986 39.493 38.487 0.034 0.000 1.050 101 N HN 0.329 nan 8.380 nan 0.000 0.502 102 I N 0.949 121.538 120.570 0.031 0.000 2.619 102 I HA 0.373 4.541 4.170 -0.002 0.000 0.292 102 I C -2.546 173.590 176.117 0.031 0.000 1.100 102 I CA -2.787 58.533 61.300 0.034 0.000 1.043 102 I CB 2.189 40.219 38.000 0.049 0.000 1.239 102 I HN -0.261 nan 8.210 nan 0.000 0.420 103 P HA 0.254 nan 4.420 nan 0.000 0.271 103 P C -0.744 176.570 177.300 0.024 0.000 1.216 103 P CA -0.316 62.812 63.100 0.047 0.000 0.771 103 P CB 0.571 32.299 31.700 0.047 0.000 0.864 104 L N 4.561 125.828 121.223 0.074 0.000 2.366 104 L HA 0.258 4.597 4.340 -0.002 0.000 0.266 104 L C -0.027 176.977 176.870 0.223 0.000 1.010 104 L CA -0.602 54.288 54.840 0.084 0.000 0.879 104 L CB 1.001 43.084 42.059 0.040 0.000 1.228 104 L HN 0.154 nan 8.230 nan 0.000 0.439 105 V N 1.225 121.197 119.914 0.096 0.000 2.881 105 V HA 0.649 4.768 4.120 -0.002 0.000 0.303 105 V C 0.308 176.450 176.094 0.080 0.000 1.070 105 V CA -0.115 62.227 62.300 0.069 0.000 1.074 105 V CB 1.720 33.538 31.823 -0.008 0.000 1.012 105 V HN 0.762 nan 8.190 nan 0.000 0.482 106 S N 2.190 117.868 115.700 -0.037 0.000 2.451 106 S HA 0.493 4.962 4.470 -0.002 0.000 0.301 106 S C -0.691 173.857 174.600 -0.087 0.000 1.116 106 S CA -0.445 57.670 58.200 -0.142 0.000 1.093 106 S CB 1.007 64.062 63.200 -0.241 0.000 1.017 106 S HN 1.078 nan 8.310 nan 0.000 0.482 107 D N 4.471 124.821 120.400 -0.084 0.000 2.513 107 D HA 0.369 5.008 4.640 -0.002 0.000 0.295 107 D C -1.816 174.449 176.300 -0.059 0.000 1.202 107 D CA -1.792 52.180 54.000 -0.047 0.000 0.849 107 D CB 1.268 42.067 40.800 -0.002 0.000 1.116 107 D HN 0.312 nan 8.370 nan 0.000 0.502 108 P HA 0.031 nan 4.420 nan 0.000 0.245 108 P C 0.791 178.064 177.300 -0.046 0.000 1.212 108 P CA 0.243 63.302 63.100 -0.068 0.000 0.774 108 P CB 0.491 32.144 31.700 -0.079 0.000 0.999 109 K N -0.265 120.116 120.400 -0.031 0.000 2.358 109 K HA 0.148 4.466 4.320 -0.002 0.000 0.200 109 K C 0.348 176.936 176.600 -0.021 0.000 1.030 109 K CA -0.226 56.049 56.287 -0.020 0.000 1.097 109 K CB 0.257 32.754 32.500 -0.005 0.000 0.862 109 K HN -0.308 nan 8.250 nan 0.000 0.534 110 R N -1.066 119.416 120.500 -0.030 0.000 4.024 110 R HA -0.193 4.146 4.340 -0.002 0.000 0.391 110 R C 1.319 177.609 176.300 -0.016 0.000 1.157 110 R CA 1.704 57.780 56.100 -0.039 0.000 1.215 110 R CB -3.009 27.258 30.300 -0.055 0.000 1.738 110 R HN 0.512 nan 8.270 nan 0.000 0.566 111 T N -2.689 111.871 114.554 0.010 0.000 2.821 111 T HA 0.007 4.355 4.350 -0.002 0.000 0.267 111 T C 1.769 176.515 174.700 0.077 0.000 1.046 111 T CA 1.424 63.545 62.100 0.034 0.000 1.139 111 T CB -0.161 68.732 68.868 0.042 0.000 0.871 111 T HN 0.356 nan 8.240 nan 0.000 0.454 112 I N 1.677 122.308 120.570 0.102 0.000 2.353 112 I HA 0.005 4.174 4.170 -0.002 0.000 0.248 112 I C 3.173 179.447 176.117 0.262 0.000 1.119 112 I CA 0.984 62.407 61.300 0.206 0.000 1.417 112 I CB -0.531 37.549 38.000 0.133 0.000 1.078 112 I HN 0.339 nan 8.210 nan 0.000 0.421 113 A N 0.283 123.128 122.820 0.043 0.000 1.898 113 A HA -0.219 4.100 4.320 -0.002 0.000 0.216 113 A C 2.267 179.782 177.584 -0.116 0.000 1.181 113 A CA 1.311 53.187 52.037 -0.269 0.000 0.620 113 A CB -0.559 18.224 19.000 -0.361 0.000 0.819 113 A HN 0.408 nan 8.150 nan 0.000 0.442 114 Q N -0.558 119.217 119.800 -0.042 0.000 2.135 114 Q HA -0.215 4.124 4.340 -0.002 0.000 0.204 114 Q C 1.503 177.506 176.000 0.004 0.000 0.981 114 Q CA 1.566 57.358 55.803 -0.020 0.000 0.856 114 Q CB -0.211 28.521 28.738 -0.010 0.000 0.902 114 Q HN 0.569 nan 8.270 nan 0.000 0.425 115 D N -0.588 119.840 120.400 0.046 0.000 2.144 115 D HA -0.135 4.504 4.640 -0.002 0.000 0.199 115 D C 0.588 176.807 176.300 -0.136 0.000 0.984 115 D CA 1.121 55.123 54.000 0.002 0.000 0.834 115 D CB 0.039 40.889 40.800 0.083 0.000 0.955 115 D HN 0.280 nan 8.370 nan 0.000 0.465 116 Y N -0.168 120.080 120.300 -0.087 0.000 2.532 116 Y HA 0.319 4.868 4.550 -0.003 0.000 0.283 116 Y C 1.369 177.259 175.900 -0.017 0.000 1.181 116 Y CA -0.164 57.821 58.100 -0.191 0.000 1.256 116 Y CB 0.210 38.429 38.460 -0.401 0.000 1.112 116 Y HN -0.103 nan 8.280 nan 0.000 0.521 117 G N 1.235 110.068 108.800 0.054 0.000 2.396 117 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.288 117 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.288 117 G C 0.490 175.463 174.900 0.123 0.000 0.926 117 G CA 1.056 46.200 45.100 0.074 0.000 1.211 117 G HN 0.673 nan 8.290 nan 0.000 0.496 118 V N -2.253 117.679 119.914 0.030 0.000 3.372 118 V HA 0.544 4.663 4.120 -0.002 0.000 0.304 118 V C 0.582 176.637 176.094 -0.064 0.000 1.530 118 V CA -0.038 62.298 62.300 0.060 0.000 1.080 118 V CB 0.258 32.052 31.823 -0.049 0.000 0.929 118 V HN 0.642 nan 8.190 nan 0.000 0.455 119 L N 2.199 123.350 121.223 -0.120 0.000 2.360 119 L HA 0.424 4.762 4.340 -0.002 0.000 0.276 119 L C 0.673 177.428 176.870 -0.193 0.000 1.121 119 L CA 0.313 55.037 54.840 -0.193 0.000 0.845 119 L CB 0.829 42.803 42.059 -0.141 0.000 1.143 119 L HN 0.340 nan 8.230 nan 0.000 0.452 120 K N 4.965 125.115 120.400 -0.417 0.000 2.758 120 K HA 0.247 4.566 4.320 -0.002 0.000 0.250 120 K C 1.319 177.787 176.600 -0.220 0.000 1.268 120 K CA 0.479 56.477 56.287 -0.480 0.000 1.228 120 K CB -0.043 31.898 32.500 -0.931 0.000 1.715 120 K HN 0.926 nan 8.250 nan 0.000 0.334 121 A N 2.070 124.819 122.820 -0.119 0.000 1.997 121 A HA -0.278 4.040 4.320 -0.002 0.000 0.226 121 A C 1.518 179.062 177.584 -0.067 0.000 1.327 121 A CA 2.479 54.471 52.037 -0.075 0.000 0.693 121 A CB -0.578 18.401 19.000 -0.035 0.000 0.832 121 A HN 0.890 nan 8.150 nan 0.000 0.497 122 D N -1.466 118.902 120.400 -0.054 0.000 2.358 122 D HA -0.025 4.614 4.640 -0.002 0.000 0.241 122 D C 1.075 177.341 176.300 -0.057 0.000 1.094 122 D CA 1.221 55.198 54.000 -0.040 0.000 0.907 122 D CB 0.005 40.797 40.800 -0.013 0.000 0.893 122 D HN 0.752 nan 8.370 nan 0.000 0.528 123 E N -1.284 118.861 120.200 -0.091 0.000 2.617 123 E HA 0.228 4.577 4.350 -0.002 0.000 0.208 123 E C 1.296 177.833 176.600 -0.105 0.000 0.888 123 E CA 0.623 56.965 56.400 -0.097 0.000 1.485 123 E CB 0.533 30.159 29.700 -0.123 0.000 1.482 123 E HN 0.180 nan 8.360 nan 0.000 0.813 124 G N 0.881 109.608 108.800 -0.123 0.000 2.268 124 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.240 124 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.240 124 G C 0.267 175.079 174.900 -0.146 0.000 1.010 124 G CA 0.464 45.495 45.100 -0.115 0.000 0.618 124 G HN 0.161 nan 8.290 nan 0.000 0.516 125 I N 1.832 122.296 120.570 -0.177 0.000 3.418 125 I HA 0.594 4.763 4.170 -0.002 0.000 0.279 125 I C 1.173 177.117 176.117 -0.288 0.000 1.143 125 I CA 0.297 61.475 61.300 -0.204 0.000 0.983 125 I CB 1.236 39.122 38.000 -0.189 0.000 1.558 125 I HN 0.591 nan 8.210 nan 0.000 0.766 126 S N 0.185 115.710 115.700 -0.291 0.000 2.570 126 S HA 0.685 5.154 4.470 -0.002 0.000 0.286 126 S C -0.748 173.698 174.600 -0.257 0.000 1.099 126 S CA -0.769 57.229 58.200 -0.337 0.000 0.913 126 S CB 0.981 63.993 63.200 -0.312 0.000 1.085 126 S HN 0.159 nan 8.310 nan 0.000 0.480 127 F N 1.294 121.206 119.950 -0.065 0.000 2.403 127 F HA 0.431 4.956 4.527 -0.002 0.000 0.320 127 F C 1.641 177.467 175.800 0.043 0.000 1.176 127 F CA -0.932 57.067 58.000 -0.002 0.000 1.206 127 F CB 0.583 39.581 39.000 -0.004 0.000 1.235 127 F HN 0.526 nan 8.300 nan 0.000 0.565 128 R N 1.267 121.952 120.500 0.308 0.000 4.045 128 R HA 0.190 4.529 4.340 -0.002 0.000 0.174 128 R C 0.122 176.539 176.300 0.195 0.000 1.805 128 R CA -0.159 56.090 56.100 0.248 0.000 1.368 128 R CB -1.044 29.386 30.300 0.215 0.000 1.362 128 R HN 0.697 nan 8.270 nan 0.000 0.777 129 G N 1.644 110.573 108.800 0.215 0.000 2.332 129 G HA2 0.442 4.400 3.960 -0.002 0.000 0.310 129 G HA3 0.442 4.400 3.960 -0.002 0.000 0.310 129 G C -0.852 174.098 174.900 0.084 0.000 1.123 129 G CA -0.581 44.580 45.100 0.103 0.000 0.873 129 G HN 0.362 nan 8.290 nan 0.000 0.460 130 L N 1.769 122.875 121.223 -0.196 0.000 2.342 130 L HA 0.908 5.246 4.340 -0.002 0.000 0.271 130 L C -1.508 175.082 176.870 -0.466 0.000 1.008 130 L CA -1.062 53.701 54.840 -0.128 0.000 0.818 130 L CB 1.691 43.755 42.059 0.008 0.000 1.296 130 L HN 0.414 nan 8.230 nan 0.000 0.427 131 F N 5.172 125.215 119.950 0.155 0.000 2.547 131 F HA 0.498 5.024 4.527 -0.003 0.000 0.316 131 F C -0.137 175.775 175.800 0.187 0.000 1.121 131 F CA -0.722 57.410 58.000 0.220 0.000 0.911 131 F CB 1.985 41.213 39.000 0.380 0.000 1.179 131 F HN 0.345 nan 8.300 nan 0.000 0.443 132 I N 3.304 124.038 120.570 0.274 0.000 2.382 132 I HA 0.719 4.887 4.170 -0.002 0.000 0.285 132 I C -1.131 175.032 176.117 0.077 0.000 1.007 132 I CA -0.870 60.549 61.300 0.197 0.000 1.142 132 I CB 1.406 39.532 38.000 0.210 0.000 1.289 132 I HN 0.559 nan 8.210 nan 0.000 0.453 133 I N 4.969 125.571 120.570 0.053 0.000 2.460 133 I HA 0.629 4.798 4.170 -0.002 0.000 0.298 133 I C -0.199 175.696 176.117 -0.370 0.000 0.989 133 I CA -0.002 61.245 61.300 -0.089 0.000 1.173 133 I CB 1.532 39.551 38.000 0.032 0.000 1.338 133 I HN 0.748 nan 8.210 nan 0.000 0.456 134 D N 4.050 124.091 120.400 -0.598 0.000 2.440 134 D HA 0.063 4.702 4.640 -0.002 0.000 0.269 134 D C 0.573 176.564 176.300 -0.515 0.000 1.249 134 D CA 0.082 53.392 54.000 -1.149 0.000 1.055 134 D CB 0.195 40.419 40.800 -0.960 0.000 1.104 134 D HN 0.720 nan 8.370 nan 0.000 0.561 135 D N -1.254 118.953 120.400 -0.322 0.000 2.390 135 D HA -0.137 4.502 4.640 -0.002 0.000 0.235 135 D C 0.524 176.809 176.300 -0.026 0.000 1.040 135 D CA 0.455 54.441 54.000 -0.023 0.000 0.923 135 D CB -0.076 40.811 40.800 0.144 0.000 0.886 135 D HN 0.375 nan 8.370 nan 0.000 0.532 136 K N -0.822 119.536 120.400 -0.070 0.000 2.438 136 K HA 0.258 4.577 4.320 -0.002 0.000 0.206 136 K C 1.021 177.588 176.600 -0.055 0.000 1.081 136 K CA 0.349 56.610 56.287 -0.042 0.000 1.053 136 K CB 1.352 33.837 32.500 -0.025 0.000 0.908 136 K HN 0.194 nan 8.250 nan 0.000 0.556 137 G N 2.391 111.145 108.800 -0.077 0.000 2.217 137 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.246 137 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.246 137 G C 0.284 175.153 174.900 -0.051 0.000 0.990 137 G CA 0.250 45.313 45.100 -0.063 0.000 0.627 137 G HN 0.371 nan 8.290 nan 0.000 0.522 138 I N -0.343 120.190 120.570 -0.061 0.000 2.529 138 I HA 0.728 4.897 4.170 -0.002 0.000 0.284 138 I C 0.588 176.673 176.117 -0.053 0.000 1.082 138 I CA -1.060 60.222 61.300 -0.031 0.000 1.406 138 I CB 1.108 39.100 38.000 -0.013 0.000 1.405 138 I HN 0.032 nan 8.210 nan 0.000 0.548 139 L N 7.246 128.471 121.223 0.002 0.000 2.360 139 L HA 0.311 4.650 4.340 -0.002 0.000 0.276 139 L C 0.836 177.677 176.870 -0.048 0.000 1.121 139 L CA 0.415 55.269 54.840 0.023 0.000 0.845 139 L CB 0.304 42.423 42.059 0.100 0.000 1.143 139 L HN 0.629 nan 8.230 nan 0.000 0.452 140 R N 2.809 123.211 120.500 -0.163 0.000 2.404 140 R HA 0.323 4.661 4.340 -0.002 0.000 0.237 140 R C -0.379 175.698 176.300 -0.372 0.000 0.907 140 R CA -0.011 55.867 56.100 -0.370 0.000 1.063 140 R CB 0.357 30.175 30.300 -0.803 0.000 1.134 140 R HN 0.640 nan 8.270 nan 0.000 0.529 141 Q N 1.029 120.747 119.800 -0.136 0.000 2.443 141 Q HA 0.227 4.566 4.340 -0.002 0.000 0.258 141 Q C -1.932 174.118 176.000 0.083 0.000 0.967 141 Q CA -0.305 55.507 55.803 0.015 0.000 0.951 141 Q CB 1.986 30.762 28.738 0.063 0.000 1.459 141 Q HN 0.128 nan 8.270 nan 0.000 0.415 142 I N 2.259 122.868 120.570 0.065 0.000 2.465 142 I HA 0.673 4.841 4.170 -0.002 0.000 0.291 142 I C -1.451 174.596 176.117 -0.117 0.000 1.014 142 I CA -0.067 61.190 61.300 -0.073 0.000 1.093 142 I CB 2.089 40.131 38.000 0.071 0.000 1.267 142 I HN 0.517 nan 8.210 nan 0.000 0.431 143 T N 9.040 123.450 114.554 -0.240 0.000 2.906 143 T HA 0.485 4.834 4.350 -0.002 0.000 0.302 143 T C -0.470 174.131 174.700 -0.164 0.000 1.002 143 T CA -0.318 61.708 62.100 -0.123 0.000 0.988 143 T CB 0.916 69.766 68.868 -0.029 0.000 0.972 143 T HN 0.609 nan 8.240 nan 0.000 0.447 144 I N 2.965 123.472 120.570 -0.106 0.000 2.466 144 I HA 0.640 4.809 4.170 -0.002 0.000 0.289 144 I C -1.442 174.652 176.117 -0.039 0.000 1.026 144 I CA -0.695 60.567 61.300 -0.063 0.000 1.078 144 I CB 1.519 39.487 38.000 -0.053 0.000 1.249 144 I HN 0.336 nan 8.210 nan 0.000 0.429 145 N N 4.913 123.618 118.700 0.009 0.000 2.443 145 N HA 0.339 5.078 4.740 -0.002 0.000 0.293 145 N C -0.989 174.527 175.510 0.010 0.000 1.159 145 N CA -0.434 52.620 53.050 0.008 0.000 0.904 145 N CB 1.135 39.653 38.487 0.052 0.000 1.214 145 N HN 0.628 nan 8.380 nan 0.000 0.513 146 D N 0.037 120.424 120.400 -0.022 0.000 2.363 146 D HA 0.081 4.720 4.640 -0.002 0.000 0.240 146 D C 1.393 177.782 176.300 0.148 0.000 1.236 146 D CA -0.049 53.956 54.000 0.008 0.000 0.927 146 D CB 0.734 41.527 40.800 -0.012 0.000 1.150 146 D HN 0.365 nan 8.370 nan 0.000 0.458 147 L N 1.428 122.793 121.223 0.237 0.000 2.012 147 L HA -0.095 4.243 4.340 -0.002 0.000 0.210 147 L C -0.490 176.478 176.870 0.163 0.000 1.073 147 L CA 0.969 55.939 54.840 0.216 0.000 0.748 147 L CB -1.531 40.653 42.059 0.208 0.000 0.891 147 L HN 0.529 nan 8.230 nan 0.000 0.431 148 P HA 0.012 nan 4.420 nan 0.000 0.245 148 P C 0.012 177.369 177.300 0.095 0.000 1.212 148 P CA 0.809 63.977 63.100 0.113 0.000 0.774 148 P CB 0.314 32.067 31.700 0.089 0.000 0.999 149 V N 0.403 120.371 119.914 0.091 0.000 2.444 149 V HA 0.562 4.680 4.120 -0.002 0.000 0.294 149 V C 0.825 176.970 176.094 0.084 0.000 1.022 149 V CA -0.799 61.545 62.300 0.073 0.000 0.850 149 V CB 1.498 33.351 31.823 0.051 0.000 0.992 149 V HN 0.031 nan 8.190 nan 0.000 0.426 150 G N 3.985 112.833 108.800 0.080 0.000 2.507 150 G HA2 0.511 4.470 3.960 -0.002 0.000 0.271 150 G HA3 0.511 4.470 3.960 -0.002 0.000 0.271 150 G C -0.096 174.844 174.900 0.065 0.000 1.189 150 G CA -0.555 44.596 45.100 0.085 0.000 0.859 150 G HN 0.673 nan 8.290 nan 0.000 0.542 151 R N -0.481 120.066 120.500 0.079 0.000 2.649 151 R HA 0.456 4.794 4.340 -0.002 0.000 0.270 151 R C 0.432 176.745 176.300 0.021 0.000 1.105 151 R CA -0.153 55.989 56.100 0.070 0.000 1.193 151 R CB 0.802 31.174 30.300 0.120 0.000 1.120 151 R HN 0.579 nan 8.270 nan 0.000 0.561 152 S N -0.396 115.311 115.700 0.011 0.000 2.596 152 S HA 0.149 4.618 4.470 -0.002 0.000 0.318 152 S C 0.864 175.417 174.600 -0.079 0.000 1.097 152 S CA -0.949 57.223 58.200 -0.046 0.000 1.080 152 S CB 1.671 64.858 63.200 -0.022 0.000 0.991 152 S HN 0.336 nan 8.310 nan 0.000 0.471 153 V N 3.044 122.809 119.914 -0.249 0.000 2.453 153 V HA -0.180 3.939 4.120 -0.002 0.000 0.252 153 V C 2.295 178.353 176.094 -0.060 0.000 1.068 153 V CA 2.188 64.291 62.300 -0.329 0.000 1.070 153 V CB -0.715 30.759 31.823 -0.581 0.000 0.664 153 V HN 0.864 nan 8.190 nan 0.000 0.461 154 D N -0.257 120.102 120.400 -0.069 0.000 2.084 154 D HA -0.198 4.441 4.640 -0.002 0.000 0.194 154 D C 2.228 178.530 176.300 0.005 0.000 0.990 154 D CA 1.700 55.675 54.000 -0.043 0.000 0.826 154 D CB -0.034 40.735 40.800 -0.052 0.000 0.971 154 D HN 0.496 nan 8.370 nan 0.000 0.453 155 E N 0.979 121.196 120.200 0.028 0.000 2.118 155 E HA -0.160 4.188 4.350 -0.002 0.000 0.195 155 E C 2.062 178.737 176.600 0.125 0.000 0.992 155 E CA 0.760 57.199 56.400 0.065 0.000 0.804 155 E CB -0.275 29.464 29.700 0.065 0.000 0.741 155 E HN 0.196 nan 8.360 nan 0.000 0.458 156 I N 0.284 120.960 120.570 0.175 0.000 2.361 156 I HA -0.197 3.971 4.170 -0.002 0.000 0.251 156 I C 2.095 178.378 176.117 0.276 0.000 1.133 156 I CA 0.674 62.152 61.300 0.297 0.000 1.413 156 I CB -1.043 37.235 38.000 0.462 0.000 1.073 156 I HN 0.231 nan 8.210 nan 0.000 0.424 157 L N 0.793 122.087 121.223 0.118 0.000 2.056 157 L HA -0.117 4.222 4.340 -0.002 0.000 0.207 157 L C 2.737 179.614 176.870 0.011 0.000 1.078 157 L CA 1.586 56.362 54.840 -0.107 0.000 0.749 157 L CB -1.093 40.807 42.059 -0.263 0.000 0.901 157 L HN 0.210 nan 8.230 nan 0.000 0.433 158 R N -0.765 119.769 120.500 0.057 0.000 2.091 158 R HA -0.190 4.149 4.340 -0.002 0.000 0.238 158 R C 2.330 178.747 176.300 0.196 0.000 1.136 158 R CA 1.577 57.748 56.100 0.118 0.000 0.959 158 R CB -0.263 30.093 30.300 0.093 0.000 0.856 158 R HN 0.323 nan 8.270 nan 0.000 0.437 159 L N -0.087 121.256 121.223 0.200 0.000 1.994 159 L HA -0.185 4.153 4.340 -0.002 0.000 0.208 159 L C 2.482 179.562 176.870 0.349 0.000 1.071 159 L CA 1.139 56.138 54.840 0.264 0.000 0.745 159 L CB -0.423 41.862 42.059 0.376 0.000 0.892 159 L HN 0.067 nan 8.230 nan 0.000 0.431 160 V N -0.345 119.761 119.914 0.319 0.000 2.324 160 V HA -0.355 3.764 4.120 -0.002 0.000 0.250 160 V C 2.485 178.621 176.094 0.071 0.000 1.060 160 V CA 1.908 64.348 62.300 0.233 0.000 1.042 160 V CB -0.707 31.218 31.823 0.171 0.000 0.650 160 V HN 0.523 nan 8.190 nan 0.000 0.450 161 Q N -0.052 119.805 119.800 0.096 0.000 2.030 161 Q HA -0.209 4.129 4.340 -0.002 0.000 0.204 161 Q C 2.467 178.500 176.000 0.056 0.000 0.986 161 Q CA 1.929 57.810 55.803 0.131 0.000 0.843 161 Q CB -0.510 28.391 28.738 0.271 0.000 0.904 161 Q HN 0.670 nan 8.270 nan 0.000 0.420 162 A N 0.662 123.440 122.820 -0.069 0.000 1.865 162 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 162 A C 1.860 179.228 177.584 -0.360 0.000 1.191 162 A CA 1.400 53.078 52.037 -0.599 0.000 0.623 162 A CB -0.881 17.761 19.000 -0.596 0.000 0.826 162 A HN 0.297 nan 8.150 nan 0.000 0.444 163 F N 0.104 120.026 119.950 -0.046 0.000 2.126 163 F HA -0.211 4.315 4.527 -0.002 0.000 0.299 163 F C 2.773 178.590 175.800 0.028 0.000 1.096 163 F CA 1.931 59.962 58.000 0.052 0.000 1.255 163 F CB -0.680 38.459 39.000 0.231 0.000 0.997 163 F HN 0.303 nan 8.300 nan 0.000 0.479 164 Q N -0.984 118.853 119.800 0.063 0.000 2.050 164 Q HA -0.224 4.115 4.340 -0.002 0.000 0.202 164 Q C 2.198 178.219 176.000 0.035 0.000 0.980 164 Q CA 1.834 57.615 55.803 -0.035 0.000 0.840 164 Q CB -0.560 28.071 28.738 -0.180 0.000 0.898 164 Q HN 0.411 nan 8.270 nan 0.000 0.424 165 F N 1.691 121.568 119.950 -0.121 0.000 2.043 165 F HA -0.325 4.201 4.527 -0.002 0.000 0.297 165 F C 2.565 178.323 175.800 -0.071 0.000 1.121 165 F CA 2.235 60.144 58.000 -0.152 0.000 1.199 165 F CB -0.943 37.786 39.000 -0.452 0.000 0.968 165 F HN 0.162 nan 8.300 nan 0.000 0.478 166 T N -1.799 112.669 114.554 -0.143 0.000 2.665 166 T HA -0.269 4.080 4.350 -0.002 0.000 0.268 166 T C 1.682 176.321 174.700 -0.103 0.000 1.035 166 T CA 1.682 63.692 62.100 -0.150 0.000 1.151 166 T CB -1.004 67.831 68.868 -0.054 0.000 0.862 166 T HN 0.344 nan 8.240 nan 0.000 0.438 167 D N 1.356 121.758 120.400 0.004 0.000 2.182 167 D HA -0.060 4.579 4.640 -0.002 0.000 0.201 167 D C 2.083 178.365 176.300 -0.030 0.000 0.986 167 D CA 1.188 55.212 54.000 0.039 0.000 0.847 167 D CB -0.140 40.739 40.800 0.132 0.000 0.942 167 D HN 0.396 nan 8.370 nan 0.000 0.467 168 K N -0.291 120.060 120.400 -0.082 0.000 2.078 168 K HA 0.024 4.343 4.320 -0.002 0.000 0.203 168 K C 1.552 177.986 176.600 -0.277 0.000 1.043 168 K CA 0.830 57.038 56.287 -0.131 0.000 0.960 168 K CB -0.288 32.182 32.500 -0.050 0.000 0.761 168 K HN 0.186 nan 8.250 nan 0.000 0.448 169 H N -0.869 117.884 119.070 -0.528 0.000 2.529 169 H HA 0.318 4.872 4.556 -0.002 0.000 0.277 169 H C 0.473 175.631 175.328 -0.283 0.000 1.004 169 H CA 0.092 55.868 56.048 -0.453 0.000 1.167 169 H CB 0.177 29.497 29.762 -0.736 0.000 1.445 169 H HN 0.305 nan 8.280 nan 0.000 0.554 170 G N 1.072 109.794 108.800 -0.129 0.000 2.390 170 G HA2 -0.319 3.639 3.960 -0.002 0.000 0.299 170 G HA3 -0.319 3.639 3.960 -0.002 0.000 0.299 170 G C -0.167 174.712 174.900 -0.034 0.000 1.002 170 G CA 0.564 45.624 45.100 -0.065 0.000 0.979 170 G HN 0.516 nan 8.290 nan 0.000 0.513 171 E N -1.475 118.699 120.200 -0.044 0.000 2.314 171 E HA 0.505 4.854 4.350 -0.002 0.000 0.272 171 E C 0.198 176.815 176.600 0.028 0.000 0.884 171 E CA -0.832 55.589 56.400 0.036 0.000 0.753 171 E CB 2.779 32.572 29.700 0.154 0.000 1.213 171 E HN 0.573 nan 8.360 nan 0.000 0.432 172 V N -0.673 119.229 119.914 -0.020 0.000 2.644 172 V HA 0.434 4.552 4.120 -0.002 0.000 0.295 172 V C -0.253 175.749 176.094 -0.153 0.000 1.053 172 V CA -0.616 61.632 62.300 -0.087 0.000 0.987 172 V CB 1.063 32.832 31.823 -0.089 0.000 1.006 172 V HN 0.735 nan 8.190 nan 0.000 0.472 173 C N 7.259 126.397 119.300 -0.270 0.000 2.265 173 C HA 0.561 5.019 4.460 -0.002 0.000 0.332 173 C C -1.302 173.591 174.990 -0.161 0.000 1.248 173 C CA -0.756 58.035 59.018 -0.379 0.000 1.727 173 C CB -0.132 27.102 27.740 -0.844 0.000 2.348 173 C HN 0.935 nan 8.230 nan 0.000 0.519 174 P HA 0.166 nan 4.420 nan 0.000 0.272 174 P C -0.268 177.064 177.300 0.053 0.000 1.254 174 P CA -0.028 63.048 63.100 -0.041 0.000 0.795 174 P CB 0.532 32.218 31.700 -0.024 0.000 1.022 175 A N -0.111 122.736 122.820 0.044 0.000 2.548 175 A HA 0.378 4.697 4.320 -0.002 0.000 0.247 175 A C 1.507 179.138 177.584 0.078 0.000 1.067 175 A CA 0.738 52.809 52.037 0.056 0.000 0.757 175 A CB -1.583 17.447 19.000 0.050 0.000 0.996 175 A HN 0.935 nan 8.150 nan 0.000 0.504 176 G N 1.307 110.153 108.800 0.077 0.000 2.212 176 G HA2 -0.322 3.636 3.960 -0.002 0.000 0.266 176 G HA3 -0.322 3.636 3.960 -0.002 0.000 0.266 176 G C 0.374 175.317 174.900 0.073 0.000 0.978 176 G CA 0.447 45.583 45.100 0.060 0.000 0.632 176 G HN 1.796 nan 8.290 nan 0.000 0.537 177 W N 1.926 123.177 121.300 -0.082 0.000 2.579 177 W HA 0.379 5.037 4.660 -0.002 0.000 0.335 177 W C 0.581 177.022 176.519 -0.130 0.000 1.143 177 W CA 1.201 58.474 57.345 -0.120 0.000 1.323 177 W CB 0.384 29.747 29.460 -0.161 0.000 1.161 177 W HN 0.234 nan 8.180 nan 0.000 0.567 178 K N 5.302 124.917 120.400 -1.308 0.000 2.466 178 K HA 0.397 4.716 4.320 -0.002 0.000 0.260 178 K C -2.535 172.715 176.600 -2.250 0.000 1.011 178 K CA -2.134 53.346 56.287 -1.344 0.000 0.871 178 K CB 1.944 34.066 32.500 -0.631 0.000 1.404 178 K HN 0.061 nan 8.250 nan 0.000 0.450 179 P HA -0.007 nan 4.420 nan 0.000 0.265 179 P C 0.314 177.252 177.300 -0.603 0.000 1.193 179 P CA 1.063 63.676 63.100 -0.811 0.000 0.765 179 P CB 0.488 32.003 31.700 -0.308 0.000 0.823 180 G N 1.620 110.167 108.800 -0.422 0.000 2.241 180 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.244 180 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.244 180 G C 0.567 175.279 174.900 -0.313 0.000 0.998 180 G CA 0.023 44.954 45.100 -0.282 0.000 0.621 180 G HN 0.579 nan 8.290 nan 0.000 0.519 181 S N 0.914 116.284 115.700 -0.550 0.000 2.584 181 S HA 0.401 4.870 4.470 -0.002 0.000 0.270 181 S C 0.109 174.627 174.600 -0.137 0.000 1.346 181 S CA -0.206 57.743 58.200 -0.419 0.000 1.018 181 S CB 0.984 63.782 63.200 -0.670 0.000 0.899 181 S HN 0.369 nan 8.310 nan 0.000 0.542 182 D N 1.861 122.242 120.400 -0.032 0.000 2.417 182 D HA 0.226 4.865 4.640 -0.002 0.000 0.250 182 D C 0.490 176.947 176.300 0.262 0.000 1.166 182 D CA 0.282 54.326 54.000 0.074 0.000 0.881 182 D CB 0.572 41.358 40.800 -0.023 0.000 1.164 182 D HN 0.578 nan 8.370 nan 0.000 0.467 183 T N 0.283 114.972 114.554 0.225 0.000 2.919 183 T HA 0.662 5.011 4.350 -0.002 0.000 0.282 183 T C -0.164 174.632 174.700 0.159 0.000 1.020 183 T CA -0.927 61.276 62.100 0.172 0.000 0.994 183 T CB 1.481 70.401 68.868 0.087 0.000 1.180 183 T HN 0.230 nan 8.240 nan 0.000 0.566 184 I N -0.343 120.201 120.570 -0.044 0.000 2.608 184 I HA 0.506 4.675 4.170 -0.002 0.000 0.295 184 I C -0.949 175.137 176.117 -0.051 0.000 1.049 184 I CA -1.182 60.041 61.300 -0.129 0.000 1.063 184 I CB 1.980 39.630 38.000 -0.583 0.000 1.248 184 I HN 0.689 nan 8.210 nan 0.000 0.424 185 K N 8.347 128.742 120.400 -0.008 0.000 2.316 185 K HA 0.329 4.648 4.320 -0.002 0.000 0.289 185 K C -2.027 174.577 176.600 0.008 0.000 1.070 185 K CA -1.444 54.854 56.287 0.019 0.000 0.928 185 K CB 0.559 33.086 32.500 0.044 0.000 1.039 185 K HN 0.435 nan 8.250 nan 0.000 0.480 186 P HA -0.132 nan 4.420 nan 0.000 0.299 186 P C -0.721 176.599 177.300 0.034 0.000 1.515 186 P CA 0.607 63.717 63.100 0.015 0.000 0.770 186 P CB 0.005 31.710 31.700 0.008 0.000 1.614 187 D N -0.326 120.101 120.400 0.046 0.000 2.248 187 D HA 0.079 4.718 4.640 -0.002 0.000 0.246 187 D C 1.409 177.754 176.300 0.074 0.000 1.027 187 D CA -0.685 53.346 54.000 0.051 0.000 0.853 187 D CB 2.661 43.489 40.800 0.046 0.000 1.243 187 D HN -0.265 nan 8.370 nan 0.000 0.462 188 V N 3.986 123.938 119.914 0.064 0.000 2.252 188 V HA -0.271 3.848 4.120 -0.002 0.000 0.249 188 V C 2.130 178.275 176.094 0.085 0.000 1.056 188 V CA 1.590 63.933 62.300 0.071 0.000 1.022 188 V CB -0.584 31.266 31.823 0.046 0.000 0.641 188 V HN 0.617 nan 8.190 nan 0.000 0.445 189 N N 0.524 119.265 118.700 0.069 0.000 2.124 189 N HA -0.093 4.645 4.740 -0.002 0.000 0.189 189 N C 1.711 177.272 175.510 0.086 0.000 1.050 189 N CA 1.120 54.212 53.050 0.070 0.000 0.848 189 N CB -0.344 38.173 38.487 0.051 0.000 1.027 189 N HN 0.469 nan 8.380 nan 0.000 0.435 190 K N 1.550 121.994 120.400 0.073 0.000 2.589 190 K HA -0.019 4.300 4.320 -0.002 0.000 0.195 190 K C 1.797 178.452 176.600 0.092 0.000 1.040 190 K CA 0.592 56.923 56.287 0.074 0.000 0.950 190 K CB -0.100 32.434 32.500 0.057 0.000 0.781 190 K HN 0.263 nan 8.250 nan 0.000 0.486 191 S N 0.249 116.024 115.700 0.126 0.000 2.478 191 S HA 0.032 4.500 4.470 -0.002 0.000 0.222 191 S C 1.549 176.300 174.600 0.250 0.000 1.008 191 S CA 0.111 58.405 58.200 0.157 0.000 0.928 191 S CB 0.167 63.513 63.200 0.243 0.000 0.781 191 S HN 0.087 nan 8.310 nan 0.000 0.518 192 K N 1.781 122.329 120.400 0.247 0.000 2.360 192 K HA 0.005 4.324 4.320 -0.002 0.000 0.201 192 K C 1.687 178.397 176.600 0.183 0.000 1.046 192 K CA 0.981 57.423 56.287 0.257 0.000 0.945 192 K CB -0.336 32.261 32.500 0.163 0.000 0.750 192 K HN 0.671 nan 8.250 nan 0.000 0.464 193 E N -0.438 119.841 120.200 0.132 0.000 2.204 193 E HA -0.201 4.148 4.350 -0.002 0.000 0.195 193 E C 1.652 178.292 176.600 0.067 0.000 0.990 193 E CA 1.008 57.459 56.400 0.085 0.000 0.821 193 E CB -0.147 29.597 29.700 0.073 0.000 0.750 193 E HN 0.332 nan 8.360 nan 0.000 0.477 194 Y N 0.014 120.273 120.300 -0.067 0.000 2.205 194 Y HA -0.074 4.474 4.550 -0.002 0.000 0.292 194 Y C 1.799 177.621 175.900 -0.130 0.000 1.119 194 Y CA 0.993 58.989 58.100 -0.174 0.000 1.117 194 Y CB -0.361 37.866 38.460 -0.387 0.000 1.037 194 Y HN -0.143 nan 8.280 nan 0.000 0.510 195 F N 0.776 120.941 119.950 0.359 0.000 2.126 195 F HA -0.227 4.298 4.527 -0.002 0.000 0.299 195 F C 2.968 178.809 175.800 0.068 0.000 1.096 195 F CA 1.808 59.947 58.000 0.231 0.000 1.255 195 F CB -1.342 37.769 39.000 0.184 0.000 0.997 195 F HN 0.234 nan 8.300 nan 0.000 0.479 196 S N 0.924 116.763 115.700 0.231 0.000 2.402 196 S HA -0.214 4.254 4.470 -0.002 0.000 0.229 196 S C 1.577 176.202 174.600 0.042 0.000 1.021 196 S CA 1.056 59.326 58.200 0.117 0.000 0.974 196 S CB -0.867 62.389 63.200 0.093 0.000 0.800 196 S HN 0.603 nan 8.310 nan 0.000 0.484 197 K N 0.704 121.096 120.400 -0.013 0.000 2.665 197 K HA 0.202 4.520 4.320 -0.002 0.000 0.214 197 K C 0.404 176.935 176.600 -0.115 0.000 1.032 197 K CA -0.225 56.019 56.287 -0.073 0.000 1.198 197 K CB 0.014 32.446 32.500 -0.113 0.000 0.941 197 K HN 0.248 nan 8.250 nan 0.000 0.491 198 Q N 1.582 121.348 119.800 -0.057 0.000 2.364 198 Q HA 0.233 4.571 4.340 -0.002 0.000 0.204 198 Q C -0.005 175.991 176.000 -0.006 0.000 1.002 198 Q CA -0.541 55.233 55.803 -0.047 0.000 1.012 198 Q CB 0.979 29.744 28.738 0.045 0.000 1.188 198 Q HN 0.220 nan 8.270 nan 0.000 0.522 199 K N 0.000 120.406 120.400 0.009 0.000 2.780 199 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 199 K CA 0.000 56.294 56.287 0.012 0.000 0.838 199 K CB 0.000 32.504 32.500 0.006 0.000 1.064 199 K HN 0.000 nan 8.250 nan 0.000 0.543