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 1dzq_1_C DATA FIRST_RESID 3 DATA SEQUENCE SDDLSFNFDK FVPNQKNIIF QGDASVSTTG VLQVTKVSKP TTTSIGRALY DATA SEQUENCE AAPIQIWDSI TGKVASFATS FSFVVKADKS DGVDGLAFFL APANSQIPSG DATA SEQUENCE SSAGMFGLFS SSDSKSSNQI IAVEFDTYFG KAYNPWDPDF KHIGIDVNSI DATA SEQUENCE KSIKTVKWDW RNGEVADVVI TYRAPTKSLT VCLSYPSDGT SNIITASVDL DATA SEQUENCE KAILPEWVSV GFSGGVGNAA EFETHDVLSW YFTSNLE 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 0.000 174.600 174.600 0.000 0.000 1.055 3 S CA 0.000 58.201 58.200 0.001 0.000 1.107 3 S CB 0.000 63.202 63.200 0.002 0.000 0.593 4 D N 0.856 121.252 120.400 -0.007 0.000 2.368 4 D HA 0.409 5.049 4.640 0.000 0.000 0.240 4 D C 0.163 176.462 176.300 -0.002 0.000 1.169 4 D CA 0.021 54.013 54.000 -0.013 0.000 0.906 4 D CB 0.458 41.236 40.800 -0.037 0.000 1.187 4 D HN 0.578 nan 8.370 nan 0.000 0.435 5 D N -0.595 119.808 120.400 0.004 0.000 2.104 5 D HA 0.003 4.643 4.640 0.000 0.000 0.194 5 D C -0.023 176.302 176.300 0.041 0.000 0.994 5 D CA 1.085 55.101 54.000 0.026 0.000 0.830 5 D CB 0.160 40.977 40.800 0.027 0.000 0.959 5 D HN 0.101 nan 8.370 nan 0.000 0.452 6 L N -1.434 119.801 121.223 0.021 0.000 2.465 6 L HA 0.566 4.906 4.340 0.000 0.000 0.257 6 L C -1.756 175.069 176.870 -0.076 0.000 0.988 6 L CA -0.503 54.359 54.840 0.037 0.000 0.827 6 L CB 2.530 44.670 42.059 0.136 0.000 1.397 6 L HN -0.226 nan 8.230 nan 0.000 0.410 7 S N 3.046 118.691 115.700 -0.091 0.000 2.550 7 S HA 0.678 5.148 4.470 0.000 0.000 0.274 7 S C -1.490 172.982 174.600 -0.213 0.000 1.110 7 S CA -0.510 57.533 58.200 -0.262 0.000 1.013 7 S CB 0.206 63.315 63.200 -0.151 0.000 1.152 7 S HN 0.684 nan 8.310 nan 0.000 0.450 8 F N 2.561 122.231 119.950 -0.466 0.000 2.603 8 F HA 0.905 5.432 4.527 0.000 0.000 0.317 8 F C -0.704 174.705 175.800 -0.651 0.000 1.066 8 F CA -1.032 56.624 58.000 -0.573 0.000 0.941 8 F CB 1.310 39.818 39.000 -0.820 0.000 1.291 8 F HN 0.499 nan 8.300 nan 0.000 0.472 9 N N 1.079 119.582 118.700 -0.327 0.000 2.369 9 N HA 0.577 5.318 4.740 0.000 0.000 0.287 9 N C -2.362 172.983 175.510 -0.275 0.000 1.067 9 N CA -0.467 52.446 53.050 -0.228 0.000 0.888 9 N CB 1.352 39.888 38.487 0.081 0.000 1.616 9 N HN 0.537 nan 8.380 nan 0.000 0.482 10 F N 1.734 121.747 119.950 0.104 0.000 2.445 10 F HA 0.386 4.914 4.527 0.000 0.000 0.348 10 F C 0.924 176.663 175.800 -0.101 0.000 1.125 10 F CA -1.015 56.940 58.000 -0.076 0.000 0.983 10 F CB 1.691 40.516 39.000 -0.291 0.000 1.198 10 F HN 0.471 nan 8.300 nan 0.000 0.436 11 D N 1.487 121.944 120.400 0.096 0.000 2.249 11 D HA -0.037 4.603 4.640 0.000 0.000 0.205 11 D C 0.903 177.219 176.300 0.026 0.000 0.962 11 D CA 1.167 55.207 54.000 0.066 0.000 0.860 11 D CB 0.630 41.468 40.800 0.063 0.000 0.955 11 D HN 0.368 nan 8.370 nan 0.000 0.505 12 K N -0.230 120.136 120.400 -0.057 0.000 2.578 12 K HA 0.260 4.580 4.320 0.000 0.000 0.287 12 K C -1.713 174.763 176.600 -0.207 0.000 1.010 12 K CA -0.634 55.628 56.287 -0.041 0.000 0.889 12 K CB 0.666 33.209 32.500 0.072 0.000 1.514 12 K HN -0.233 nan 8.250 nan 0.000 0.424 13 F N 0.038 120.065 119.950 0.127 0.000 2.497 13 F HA 0.590 5.117 4.527 0.000 0.000 0.331 13 F C 0.320 176.158 175.800 0.064 0.000 1.060 13 F CA -0.743 57.301 58.000 0.073 0.000 0.989 13 F CB 2.001 41.052 39.000 0.086 0.000 1.245 13 F HN 0.350 nan 8.300 nan 0.000 0.486 14 V N -0.750 119.308 119.914 0.240 0.000 2.680 14 V HA 0.634 4.754 4.120 0.000 0.000 0.309 14 V C -2.923 173.250 176.094 0.132 0.000 1.052 14 V CA -3.171 59.218 62.300 0.148 0.000 0.908 14 V CB 1.508 33.391 31.823 0.100 0.000 1.001 14 V HN 0.455 nan 8.190 nan 0.000 0.431 15 P HA 0.163 nan 4.420 nan 0.000 0.261 15 P C -0.174 177.135 177.300 0.015 0.000 1.183 15 P CA 0.797 63.904 63.100 0.013 0.000 0.761 15 P CB -0.260 31.441 31.700 0.002 0.000 0.785 16 N N 0.266 118.942 118.700 -0.039 0.000 2.727 16 N HA -0.233 4.507 4.740 0.000 0.000 0.251 16 N C -0.244 175.362 175.510 0.160 0.000 1.040 16 N CA 0.348 53.415 53.050 0.029 0.000 0.712 16 N CB -1.075 37.410 38.487 -0.003 0.000 0.912 16 N HN 0.575 nan 8.380 nan 0.000 0.545 17 Q N 0.909 120.875 119.800 0.276 0.000 2.271 17 Q HA 0.036 4.377 4.340 0.000 0.000 0.273 17 Q C 0.669 176.766 176.000 0.162 0.000 1.051 17 Q CA 0.203 56.123 55.803 0.195 0.000 0.901 17 Q CB 0.611 29.468 28.738 0.198 0.000 1.174 17 Q HN 0.296 nan 8.270 nan 0.000 0.385 18 K N 2.199 122.645 120.400 0.076 0.000 2.525 18 K HA -0.059 4.261 4.320 0.000 0.000 0.192 18 K C 0.353 176.928 176.600 -0.041 0.000 1.029 18 K CA 0.635 56.941 56.287 0.032 0.000 1.029 18 K CB 0.206 32.720 32.500 0.023 0.000 0.814 18 K HN 0.604 nan 8.250 nan 0.000 0.503 19 N N 0.234 118.896 118.700 -0.063 0.000 2.238 19 N HA 0.051 4.791 4.740 0.000 0.000 0.222 19 N C -0.455 174.934 175.510 -0.201 0.000 1.133 19 N CA -0.045 52.920 53.050 -0.142 0.000 0.854 19 N CB 0.474 38.941 38.487 -0.033 0.000 1.041 19 N HN -0.095 nan 8.380 nan 0.000 0.510 20 I N 1.220 121.650 120.570 -0.234 0.000 2.498 20 I HA 0.399 4.569 4.170 0.000 0.000 0.290 20 I C -0.347 175.423 176.117 -0.577 0.000 1.032 20 I CA -0.905 60.162 61.300 -0.389 0.000 1.073 20 I CB 2.099 39.765 38.000 -0.555 0.000 1.251 20 I HN -0.040 nan 8.210 nan 0.000 0.426 21 I N 5.969 126.262 120.570 -0.461 0.000 2.315 21 I HA 0.253 4.423 4.170 0.000 0.000 0.291 21 I C -0.683 175.196 176.117 -0.397 0.000 1.006 21 I CA -0.394 60.710 61.300 -0.326 0.000 1.265 21 I CB 0.646 38.542 38.000 -0.173 0.000 1.387 21 I HN 0.258 nan 8.210 nan 0.000 0.475 22 F N 5.197 125.140 119.950 -0.012 0.000 2.405 22 F HA 0.425 4.952 4.527 0.000 0.000 0.355 22 F C 0.398 176.194 175.800 -0.006 0.000 1.121 22 F CA -0.416 57.579 58.000 -0.008 0.000 1.112 22 F CB 0.865 39.856 39.000 -0.015 0.000 1.126 22 F HN 0.383 nan 8.300 nan 0.000 0.481 23 Q N 1.677 121.569 119.800 0.153 0.000 2.365 23 Q HA 0.631 4.971 4.340 0.000 0.000 0.269 23 Q C 0.508 176.557 176.000 0.082 0.000 1.061 23 Q CA -0.544 55.311 55.803 0.086 0.000 0.816 23 Q CB 2.478 31.242 28.738 0.043 0.000 1.325 23 Q HN 0.910 nan 8.270 nan 0.000 0.446 24 G N 2.218 111.050 108.800 0.053 0.000 2.550 24 G HA2 -0.290 3.670 3.960 0.000 0.000 0.277 24 G HA3 -0.290 3.670 3.960 0.000 0.000 0.277 24 G C -0.162 174.767 174.900 0.048 0.000 1.190 24 G CA 0.201 45.325 45.100 0.040 0.000 0.971 24 G HN 0.742 nan 8.290 nan 0.000 0.559 25 D N 1.914 122.343 120.400 0.047 0.000 2.328 25 D HA 0.437 5.077 4.640 0.000 0.000 0.221 25 D C 1.389 177.716 176.300 0.045 0.000 1.072 25 D CA 0.854 54.878 54.000 0.041 0.000 0.850 25 D CB -0.079 40.749 40.800 0.047 0.000 0.922 25 D HN 0.854 nan 8.370 nan 0.000 0.516 26 A N 1.051 123.921 122.820 0.083 0.000 2.462 26 A HA 0.455 4.775 4.320 0.000 0.000 0.243 26 A C 0.735 178.339 177.584 0.033 0.000 1.076 26 A CA 0.051 52.160 52.037 0.120 0.000 0.773 26 A CB 0.337 19.471 19.000 0.224 0.000 1.010 26 A HN 0.192 nan 8.150 nan 0.000 0.493 27 S N -0.203 115.456 115.700 -0.069 0.000 2.636 27 S HA 0.535 5.005 4.470 0.000 0.000 0.266 27 S C -1.066 173.400 174.600 -0.224 0.000 1.147 27 S CA -0.054 57.905 58.200 -0.403 0.000 0.815 27 S CB 0.911 63.929 63.200 -0.303 0.000 1.119 27 S HN 2.128 nan 8.310 nan 0.000 0.470 28 V N 2.058 121.810 119.914 -0.269 0.000 2.444 28 V HA 0.774 4.894 4.120 0.000 0.000 0.294 28 V C 0.281 176.346 176.094 -0.049 0.000 1.022 28 V CA 0.300 62.549 62.300 -0.085 0.000 0.850 28 V CB 1.016 32.857 31.823 0.030 0.000 0.992 28 V HN 1.592 nan 8.190 nan 0.000 0.426 29 S N 4.026 119.723 115.700 -0.005 0.000 2.587 29 S HA 0.067 4.537 4.470 0.000 0.000 0.260 29 S C 1.410 176.029 174.600 0.032 0.000 1.353 29 S CA 0.406 58.614 58.200 0.012 0.000 0.995 29 S CB 0.812 64.031 63.200 0.033 0.000 0.912 29 S HN 1.391 nan 8.310 nan 0.000 0.568 30 T N -2.179 112.392 114.554 0.028 0.000 3.007 30 T HA -0.062 4.288 4.350 0.000 0.000 0.270 30 T C 1.530 176.262 174.700 0.052 0.000 1.107 30 T CA 1.173 63.294 62.100 0.035 0.000 1.118 30 T CB -1.383 67.500 68.868 0.025 0.000 0.889 30 T HN 0.860 nan 8.240 nan 0.000 0.506 31 T N -1.252 113.338 114.554 0.060 0.000 3.148 31 T HA 0.431 4.781 4.350 0.000 0.000 0.253 31 T C 1.725 176.485 174.700 0.101 0.000 1.134 31 T CA 0.160 62.303 62.100 0.072 0.000 1.051 31 T CB -0.531 68.378 68.868 0.068 0.000 0.959 31 T HN 0.822 nan 8.240 nan 0.000 0.525 32 G N 0.787 109.658 108.800 0.118 0.000 2.160 32 G HA2 -0.165 3.795 3.960 0.000 0.000 0.244 32 G HA3 -0.165 3.795 3.960 0.000 0.000 0.244 32 G C 0.048 175.111 174.900 0.272 0.000 1.022 32 G CA 0.093 45.302 45.100 0.182 0.000 0.741 32 G HN 1.371 nan 8.290 nan 0.000 0.508 33 V N -0.898 119.135 119.914 0.200 0.000 2.581 33 V HA 0.856 4.976 4.120 0.000 0.000 0.303 33 V C 0.319 176.438 176.094 0.042 0.000 1.041 33 V CA -1.361 61.058 62.300 0.198 0.000 0.907 33 V CB 1.799 33.708 31.823 0.143 0.000 0.994 33 V HN 0.946 nan 8.190 nan 0.000 0.442 34 L N 5.868 126.992 121.223 -0.165 0.000 2.342 34 L HA 0.445 4.785 4.340 0.000 0.000 0.285 34 L C 0.340 177.115 176.870 -0.157 0.000 1.095 34 L CA 0.605 55.227 54.840 -0.363 0.000 0.843 34 L CB 0.424 41.931 42.059 -0.920 0.000 1.201 34 L HN 0.837 nan 8.230 nan 0.000 0.445 35 Q N 4.309 124.072 119.800 -0.062 0.000 2.571 35 Q HA 0.105 4.445 4.340 0.000 0.000 0.222 35 Q C 1.235 177.247 176.000 0.021 0.000 1.167 35 Q CA -0.063 55.742 55.803 0.004 0.000 0.966 35 Q CB 1.317 30.075 28.738 0.034 0.000 1.274 35 Q HN 0.797 nan 8.270 nan 0.000 0.552 36 V N 1.018 120.940 119.914 0.014 0.000 2.490 36 V HA -0.098 4.022 4.120 0.000 0.000 0.250 36 V C 0.663 176.801 176.094 0.074 0.000 1.061 36 V CA 1.550 63.874 62.300 0.040 0.000 1.064 36 V CB 0.362 32.190 31.823 0.009 0.000 0.670 36 V HN 0.506 nan 8.190 nan 0.000 0.461 37 T N 1.201 115.824 114.554 0.115 0.000 2.823 37 T HA 0.315 4.665 4.350 0.000 0.000 0.279 37 T C -0.414 174.377 174.700 0.153 0.000 0.998 37 T CA -0.529 61.661 62.100 0.150 0.000 0.994 37 T CB 1.370 70.411 68.868 0.287 0.000 0.960 37 T HN 0.568 nan 8.240 nan 0.000 0.448 38 K N 2.701 123.192 120.400 0.153 0.000 2.448 38 K HA 0.296 4.616 4.320 0.000 0.000 0.278 38 K C -0.405 176.359 176.600 0.273 0.000 1.009 38 K CA -0.290 56.091 56.287 0.157 0.000 0.995 38 K CB 0.292 32.863 32.500 0.118 0.000 0.917 38 K HN 0.406 nan 8.250 nan 0.000 0.481 39 V N 2.430 122.476 119.914 0.221 0.000 2.443 39 V HA 0.672 4.793 4.120 0.000 0.000 0.293 39 V C -1.039 175.101 176.094 0.076 0.000 1.021 39 V CA 0.044 62.514 62.300 0.284 0.000 0.848 39 V CB 1.195 33.210 31.823 0.321 0.000 0.998 39 V HN 0.927 nan 8.190 nan 0.000 0.424 40 S N 3.119 118.785 115.700 -0.056 0.000 2.615 40 S HA 0.944 5.414 4.470 0.000 0.000 0.269 40 S C -0.612 173.881 174.600 -0.178 0.000 1.161 40 S CA -0.315 57.833 58.200 -0.086 0.000 0.817 40 S CB 1.741 64.914 63.200 -0.045 0.000 1.131 40 S HN 1.768 nan 8.310 nan 0.000 0.467 41 K N 1.496 121.823 120.400 -0.122 0.000 2.502 41 K HA 0.823 5.143 4.320 0.000 0.000 0.254 41 K C -2.408 174.141 176.600 -0.085 0.000 0.947 41 K CA -1.505 54.705 56.287 -0.128 0.000 0.834 41 K CB -0.124 32.316 32.500 -0.101 0.000 1.112 41 K HN 0.838 nan 8.250 nan 0.000 0.427 42 P HA 0.229 nan 4.420 nan 0.000 0.272 42 P C 0.151 177.358 177.300 -0.154 0.000 1.223 42 P CA -0.026 63.008 63.100 -0.111 0.000 0.784 42 P CB 0.709 32.365 31.700 -0.074 0.000 0.923 43 T N -1.026 113.389 114.554 -0.233 0.000 2.926 43 T HA 0.369 4.719 4.350 0.000 0.000 0.307 43 T C 0.231 174.864 174.700 -0.112 0.000 1.059 43 T CA -0.329 61.575 62.100 -0.327 0.000 1.122 43 T CB 0.831 69.357 68.868 -0.570 0.000 0.972 43 T HN 0.660 nan 8.240 nan 0.000 0.545 44 T N 0.504 115.049 114.554 -0.016 0.000 2.883 44 T HA 0.455 4.805 4.350 0.000 0.000 0.301 44 T C -0.161 174.602 174.700 0.105 0.000 1.158 44 T CA -0.597 61.527 62.100 0.040 0.000 1.007 44 T CB 1.619 70.499 68.868 0.019 0.000 1.186 44 T HN 0.825 nan 8.240 nan 0.000 0.499 45 T N 2.651 117.244 114.554 0.064 0.000 2.946 45 T HA 0.461 4.811 4.350 0.000 0.000 0.311 45 T C -0.295 174.446 174.700 0.068 0.000 1.063 45 T CA 0.355 62.489 62.100 0.057 0.000 1.139 45 T CB 0.446 69.324 68.868 0.018 0.000 0.994 45 T HN 0.637 nan 8.240 nan 0.000 0.547 46 S N 1.823 117.565 115.700 0.070 0.000 2.547 46 S HA 0.714 5.185 4.470 0.000 0.000 0.270 46 S C -1.766 172.862 174.600 0.048 0.000 1.150 46 S CA -0.819 57.423 58.200 0.070 0.000 0.850 46 S CB 0.805 64.074 63.200 0.114 0.000 1.118 46 S HN 0.586 nan 8.310 nan 0.000 0.461 47 I N 2.008 122.600 120.570 0.038 0.000 2.692 47 I HA 0.675 4.845 4.170 0.000 0.000 0.293 47 I C 0.038 176.173 176.117 0.030 0.000 1.200 47 I CA -0.562 60.752 61.300 0.023 0.000 1.036 47 I CB 2.380 40.382 38.000 0.004 0.000 1.258 47 I HN 0.808 nan 8.210 nan 0.000 0.421 48 G N 5.030 113.849 108.800 0.031 0.000 2.720 48 G HA2 0.757 4.717 3.960 0.000 0.000 0.295 48 G HA3 0.757 4.717 3.960 0.000 0.000 0.295 48 G C -1.670 173.262 174.900 0.052 0.000 1.437 48 G CA -0.715 44.415 45.100 0.049 0.000 0.886 48 G HN 0.498 nan 8.290 nan 0.000 0.509 49 R N -0.573 119.973 120.500 0.076 0.000 2.740 49 R HA 0.790 5.130 4.340 0.000 0.000 0.273 49 R C -1.208 175.152 176.300 0.100 0.000 0.998 49 R CA -0.992 55.172 56.100 0.106 0.000 0.900 49 R CB 2.643 33.000 30.300 0.095 0.000 1.223 49 R HN 0.891 nan 8.270 nan 0.000 0.466 50 A N 3.107 125.971 122.820 0.073 0.000 2.375 50 A HA 0.652 4.972 4.320 0.000 0.000 0.295 50 A C -1.010 176.519 177.584 -0.090 0.000 1.066 50 A CA -0.693 51.307 52.037 -0.061 0.000 0.722 50 A CB 1.016 19.982 19.000 -0.057 0.000 1.206 50 A HN 0.544 nan 8.150 nan 0.000 0.435 51 L N 1.343 122.488 121.223 -0.129 0.000 2.341 51 L HA 0.505 4.845 4.340 0.000 0.000 0.267 51 L C -0.440 176.429 176.870 -0.001 0.000 1.009 51 L CA -1.103 53.680 54.840 -0.095 0.000 0.819 51 L CB 1.495 43.483 42.059 -0.119 0.000 1.323 51 L HN 0.757 nan 8.230 nan 0.000 0.425 52 Y N 1.106 121.393 120.300 -0.022 0.000 2.425 52 Y HA 0.198 4.749 4.550 0.000 0.000 0.331 52 Y C 1.142 176.946 175.900 -0.160 0.000 1.157 52 Y CA -0.051 57.976 58.100 -0.123 0.000 1.372 52 Y CB 1.545 39.821 38.460 -0.306 0.000 1.253 52 Y HN 0.719 nan 8.280 nan 0.000 0.536 53 A N 5.008 127.405 122.820 -0.705 0.000 2.084 53 A HA 0.131 4.451 4.320 0.000 0.000 0.221 53 A C 1.031 178.300 177.584 -0.525 0.000 1.161 53 A CA 1.307 53.007 52.037 -0.561 0.000 0.653 53 A CB -0.883 17.834 19.000 -0.471 0.000 0.802 53 A HN 0.897 nan 8.150 nan 0.000 0.457 54 A N -0.240 122.140 122.820 -0.734 0.000 2.318 54 A HA 0.660 4.980 4.320 0.000 0.000 0.324 54 A C -2.767 174.797 177.584 -0.034 0.000 1.170 54 A CA -1.841 50.016 52.037 -0.301 0.000 0.810 54 A CB 0.612 19.485 19.000 -0.212 0.000 1.198 54 A HN 0.124 nan 8.150 nan 0.000 0.484 55 P HA 0.352 nan 4.420 nan 0.000 0.270 55 P C -0.843 176.663 177.300 0.345 0.000 1.223 55 P CA 0.215 63.419 63.100 0.173 0.000 0.785 55 P CB 0.454 32.257 31.700 0.170 0.000 0.923 56 I N 0.987 121.738 120.570 0.302 0.000 2.545 56 I HA 0.249 4.419 4.170 0.000 0.000 0.292 56 I C 0.233 176.296 176.117 -0.090 0.000 1.040 56 I CA -0.780 60.630 61.300 0.184 0.000 1.068 56 I CB 1.988 40.051 38.000 0.105 0.000 1.251 56 I HN 0.246 nan 8.210 nan 0.000 0.424 57 Q N 4.813 124.316 119.800 -0.497 0.000 2.361 57 Q HA 0.214 4.554 4.340 0.000 0.000 0.250 57 Q C 0.314 176.061 176.000 -0.422 0.000 1.023 57 Q CA -0.107 55.079 55.803 -1.029 0.000 0.915 57 Q CB 0.917 28.804 28.738 -1.418 0.000 1.238 57 Q HN 0.672 nan 8.270 nan 0.000 0.451 58 I N 5.711 126.105 120.570 -0.292 0.000 3.226 58 I HA 0.105 4.275 4.170 0.000 0.000 0.277 58 I C -0.572 175.641 176.117 0.160 0.000 1.243 58 I CA 0.459 61.754 61.300 -0.008 0.000 1.459 58 I CB 0.297 38.337 38.000 0.067 0.000 1.093 58 I HN 0.639 nan 8.210 nan 0.000 0.453 59 W N -0.810 120.383 121.300 -0.178 0.000 3.275 59 W HA 0.381 5.041 4.660 0.000 0.000 0.306 59 W C -1.899 174.531 176.519 -0.148 0.000 1.259 59 W CA -1.218 56.060 57.345 -0.112 0.000 1.194 59 W CB 0.249 29.680 29.460 -0.049 0.000 1.375 59 W HN -0.224 nan 8.180 nan 0.000 0.564 60 D N 1.425 121.897 120.400 0.120 0.000 2.303 60 D HA 0.319 4.959 4.640 0.000 0.000 0.236 60 D C 1.229 177.609 176.300 0.133 0.000 1.068 60 D CA -0.150 53.828 54.000 -0.036 0.000 0.830 60 D CB 2.155 42.954 40.800 -0.002 0.000 1.109 60 D HN 0.349 nan 8.370 nan 0.000 0.496 61 S N 3.180 118.850 115.700 -0.051 0.000 2.428 61 S HA -0.083 4.387 4.470 0.000 0.000 0.230 61 S C 1.980 176.652 174.600 0.121 0.000 1.014 61 S CA 0.299 58.582 58.200 0.138 0.000 0.957 61 S CB -0.274 62.920 63.200 -0.010 0.000 0.784 61 S HN 0.598 nan 8.310 nan 0.000 0.499 62 I N 2.659 123.265 120.570 0.059 0.000 2.110 62 I HA -0.155 4.015 4.170 0.000 0.000 0.236 62 I C 3.106 179.263 176.117 0.067 0.000 1.068 62 I CA 1.740 63.073 61.300 0.055 0.000 1.333 62 I CB -0.997 37.024 38.000 0.035 0.000 1.054 62 I HN 0.493 nan 8.210 nan 0.000 0.402 63 T N -1.874 112.720 114.554 0.067 0.000 3.023 63 T HA 0.180 4.530 4.350 0.000 0.000 0.266 63 T C 1.654 176.404 174.700 0.085 0.000 1.093 63 T CA 0.726 62.866 62.100 0.065 0.000 1.129 63 T CB 0.255 69.155 68.868 0.052 0.000 0.899 63 T HN 0.639 nan 8.240 nan 0.000 0.491 64 G N 1.439 110.319 108.800 0.133 0.000 2.217 64 G HA2 -0.259 3.702 3.960 0.000 0.000 0.246 64 G HA3 -0.259 3.702 3.960 0.000 0.000 0.246 64 G C 0.122 175.106 174.900 0.139 0.000 0.990 64 G CA 0.104 45.291 45.100 0.146 0.000 0.627 64 G HN 0.678 nan 8.290 nan 0.000 0.522 65 K N 0.261 120.736 120.400 0.125 0.000 2.469 65 K HA 0.394 4.714 4.320 0.000 0.000 0.274 65 K C 0.224 176.923 176.600 0.165 0.000 0.983 65 K CA 0.375 56.727 56.287 0.109 0.000 0.974 65 K CB 1.164 33.713 32.500 0.082 0.000 0.913 65 K HN 0.116 nan 8.250 nan 0.000 0.493 66 V N 1.610 121.606 119.914 0.136 0.000 2.769 66 V HA 0.446 4.566 4.120 0.000 0.000 0.312 66 V C -0.275 175.925 176.094 0.178 0.000 1.061 66 V CA -1.053 61.358 62.300 0.184 0.000 0.931 66 V CB 1.793 33.706 31.823 0.150 0.000 1.010 66 V HN 0.919 nan 8.190 nan 0.000 0.433 67 A N 2.614 125.567 122.820 0.221 0.000 2.316 67 A HA 0.736 5.056 4.320 0.000 0.000 0.284 67 A C 0.192 177.964 177.584 0.312 0.000 1.115 67 A CA -0.212 51.952 52.037 0.211 0.000 0.812 67 A CB 0.637 19.749 19.000 0.186 0.000 1.064 67 A HN 0.739 nan 8.150 nan 0.000 0.489 68 S N 0.400 116.222 115.700 0.202 0.000 2.525 68 S HA 0.775 5.246 4.470 0.000 0.000 0.290 68 S C -0.728 173.971 174.600 0.164 0.000 1.152 68 S CA -0.273 58.014 58.200 0.146 0.000 1.072 68 S CB 0.594 63.785 63.200 -0.015 0.000 1.027 68 S HN 0.772 nan 8.310 nan 0.000 0.500 69 F N -0.107 119.880 119.950 0.061 0.000 2.643 69 F HA 0.955 5.482 4.527 0.000 0.000 0.314 69 F C -0.775 174.941 175.800 -0.141 0.000 1.096 69 F CA -1.385 56.527 58.000 -0.147 0.000 0.953 69 F CB 0.953 39.852 39.000 -0.167 0.000 1.345 69 F HN 0.621 nan 8.300 nan 0.000 0.468 70 A N 1.067 123.830 122.820 -0.094 0.000 2.520 70 A HA 0.775 5.095 4.320 0.000 0.000 0.298 70 A C -1.218 176.312 177.584 -0.090 0.000 1.051 70 A CA -0.555 51.441 52.037 -0.068 0.000 0.690 70 A CB 1.710 20.668 19.000 -0.070 0.000 1.281 70 A HN 1.132 nan 8.150 nan 0.000 0.402 71 T N 0.002 114.613 114.554 0.096 0.000 2.900 71 T HA 0.730 5.080 4.350 0.000 0.000 0.303 71 T C -1.165 173.689 174.700 0.257 0.000 1.142 71 T CA -0.143 62.076 62.100 0.197 0.000 1.007 71 T CB 1.503 70.588 68.868 0.362 0.000 1.156 71 T HN 1.428 nan 8.240 nan 0.000 0.490 72 S N 2.599 118.554 115.700 0.424 0.000 2.548 72 S HA 0.887 5.357 4.470 0.000 0.000 0.276 72 S C -1.603 173.316 174.600 0.532 0.000 1.129 72 S CA -0.687 57.688 58.200 0.291 0.000 0.931 72 S CB 0.434 63.768 63.200 0.223 0.000 1.068 72 S HN 0.673 nan 8.310 nan 0.000 0.480 73 F N 0.423 120.555 119.950 0.304 0.000 2.713 73 F HA 0.819 5.346 4.527 0.000 0.000 0.311 73 F C -0.890 175.040 175.800 0.217 0.000 1.141 73 F CA -0.877 57.320 58.000 0.329 0.000 0.939 73 F CB 1.153 40.375 39.000 0.370 0.000 1.325 73 F HN 0.316 nan 8.300 nan 0.000 0.453 74 S N 1.764 117.707 115.700 0.406 0.000 2.532 74 S HA 0.794 5.264 4.470 0.000 0.000 0.299 74 S C -1.257 173.556 174.600 0.355 0.000 1.105 74 S CA -0.620 57.721 58.200 0.235 0.000 1.018 74 S CB 1.295 64.575 63.200 0.132 0.000 1.021 74 S HN 0.742 nan 8.310 nan 0.000 0.483 75 F N 0.510 120.511 119.950 0.084 0.000 2.640 75 F HA 0.960 5.487 4.527 0.000 0.000 0.324 75 F C -1.327 174.536 175.800 0.105 0.000 1.077 75 F CA -1.251 56.792 58.000 0.073 0.000 0.965 75 F CB 0.830 39.849 39.000 0.031 0.000 1.351 75 F HN 0.277 nan 8.300 nan 0.000 0.487 76 V N 1.765 121.798 119.914 0.199 0.000 2.760 76 V HA 0.615 4.735 4.120 0.000 0.000 0.309 76 V C -1.202 175.064 176.094 0.287 0.000 1.077 76 V CA -0.824 61.558 62.300 0.136 0.000 0.910 76 V CB 1.935 33.823 31.823 0.109 0.000 1.008 76 V HN 0.790 nan 8.190 nan 0.000 0.424 77 V N 4.389 124.516 119.914 0.354 0.000 2.357 77 V HA 0.415 4.535 4.120 0.000 0.000 0.281 77 V C -0.168 176.146 176.094 0.367 0.000 1.015 77 V CA -0.702 61.812 62.300 0.357 0.000 0.827 77 V CB 1.478 33.641 31.823 0.568 0.000 1.018 77 V HN 0.826 nan 8.190 nan 0.000 0.432 78 K N 3.817 124.316 120.400 0.165 0.000 2.263 78 K HA 0.789 5.109 4.320 0.000 0.000 0.272 78 K C -0.136 176.542 176.600 0.130 0.000 1.033 78 K CA -0.293 56.091 56.287 0.163 0.000 0.884 78 K CB 1.422 33.986 32.500 0.106 0.000 1.107 78 K HN 0.733 nan 8.250 nan 0.000 0.460 79 A N 3.674 126.635 122.820 0.236 0.000 2.312 79 A HA 0.238 4.558 4.320 0.000 0.000 0.328 79 A C 0.158 177.854 177.584 0.187 0.000 1.158 79 A CA -0.650 51.498 52.037 0.185 0.000 0.821 79 A CB 0.751 19.906 19.000 0.258 0.000 1.170 79 A HN 0.887 nan 8.150 nan 0.000 0.490 80 D N 1.020 121.543 120.400 0.205 0.000 2.084 80 D HA -0.052 4.588 4.640 0.000 0.000 0.196 80 D C 0.941 177.317 176.300 0.127 0.000 0.985 80 D CA 1.486 55.591 54.000 0.174 0.000 0.826 80 D CB 0.092 41.008 40.800 0.193 0.000 0.978 80 D HN 0.613 nan 8.370 nan 0.000 0.456 81 K N 0.079 120.555 120.400 0.127 0.000 2.868 81 K HA 0.203 4.523 4.320 0.000 0.000 0.304 81 K C 1.463 178.142 176.600 0.131 0.000 1.007 81 K CA 0.087 56.437 56.287 0.104 0.000 1.123 81 K CB 0.199 32.752 32.500 0.089 0.000 1.408 81 K HN -0.038 nan 8.250 nan 0.000 0.522 82 S N -0.414 115.362 115.700 0.126 0.000 2.593 82 S HA 0.060 4.530 4.470 0.000 0.000 0.217 82 S C -0.368 174.391 174.600 0.266 0.000 0.966 82 S CA 0.199 58.498 58.200 0.164 0.000 0.914 82 S CB -0.009 63.259 63.200 0.112 0.000 0.776 82 S HN 0.466 nan 8.310 nan 0.000 0.523 83 D N -1.446 119.073 120.400 0.198 0.000 2.661 83 D HA 0.735 5.375 4.640 0.000 0.000 0.228 83 D C -0.345 175.985 176.300 0.050 0.000 1.210 83 D CA -0.183 53.893 54.000 0.127 0.000 0.826 83 D CB 1.956 42.811 40.800 0.091 0.000 1.542 83 D HN 0.298 nan 8.370 nan 0.000 0.447 84 G N -0.634 108.124 108.800 -0.071 0.000 2.727 84 G HA2 0.671 4.631 3.960 0.000 0.000 0.289 84 G HA3 0.671 4.631 3.960 0.000 0.000 0.289 84 G C -1.351 173.518 174.900 -0.051 0.000 1.418 84 G CA -0.568 44.491 45.100 -0.069 0.000 0.818 84 G HN 0.743 nan 8.290 nan 0.000 0.486 85 V N -2.793 117.114 119.914 -0.012 0.000 3.114 85 V HA 0.763 4.883 4.120 0.000 0.000 0.308 85 V C -0.424 175.768 176.094 0.163 0.000 1.168 85 V CA -0.676 61.659 62.300 0.059 0.000 1.015 85 V CB 2.084 33.847 31.823 -0.100 0.000 1.050 85 V HN 0.630 nan 8.190 nan 0.000 0.433 86 D N 0.415 120.960 120.400 0.241 0.000 2.454 86 D HA 0.561 5.201 4.640 0.000 0.000 0.219 86 D C 0.625 177.206 176.300 0.468 0.000 1.081 86 D CA 1.415 55.561 54.000 0.244 0.000 0.867 86 D CB 1.135 41.997 40.800 0.103 0.000 1.054 86 D HN 1.399 nan 8.370 nan 0.000 0.500 87 G N -0.167 108.901 108.800 0.446 0.000 2.369 87 G HA2 0.289 4.250 3.960 0.000 0.000 0.295 87 G HA3 0.289 4.250 3.960 0.000 0.000 0.295 87 G C -2.248 172.597 174.900 -0.091 0.000 1.298 87 G CA -0.797 44.544 45.100 0.402 0.000 0.940 87 G HN 0.176 nan 8.290 nan 0.000 0.536 88 L N -0.239 120.869 121.223 -0.192 0.000 2.376 88 L HA 1.035 5.375 4.340 0.000 0.000 0.258 88 L C -0.170 176.478 176.870 -0.369 0.000 1.013 88 L CA 0.054 54.725 54.840 -0.282 0.000 0.822 88 L CB 2.016 43.999 42.059 -0.126 0.000 1.388 88 L HN 2.265 nan 8.230 nan 0.000 0.413 89 A N 2.546 125.223 122.820 -0.239 0.000 2.549 89 A HA 0.696 5.016 4.320 0.000 0.000 0.297 89 A C -1.934 175.729 177.584 0.131 0.000 1.061 89 A CA -0.397 51.567 52.037 -0.121 0.000 0.690 89 A CB 1.027 19.820 19.000 -0.345 0.000 1.287 89 A HN 0.712 nan 8.150 nan 0.000 0.402 90 F N 2.876 122.842 119.950 0.027 0.000 2.443 90 F HA 0.819 5.346 4.527 0.000 0.000 0.335 90 F C -0.868 174.923 175.800 -0.015 0.000 1.104 90 F CA -1.237 56.651 58.000 -0.187 0.000 1.013 90 F CB 1.009 39.931 39.000 -0.130 0.000 1.136 90 F HN 0.656 nan 8.300 nan 0.000 0.470 91 F N 4.162 123.422 119.950 -1.151 0.000 2.662 91 F HA 0.810 5.337 4.527 0.000 0.000 0.312 91 F C -2.517 172.806 175.800 -0.795 0.000 1.113 91 F CA -1.730 55.820 58.000 -0.750 0.000 0.951 91 F CB 1.131 39.874 39.000 -0.428 0.000 1.344 91 F HN 0.258 nan 8.300 nan 0.000 0.462 92 L N 2.372 123.400 121.223 -0.326 0.000 2.349 92 L HA 0.910 5.250 4.340 0.000 0.000 0.278 92 L C -0.244 176.613 176.870 -0.022 0.000 0.996 92 L CA -0.462 54.201 54.840 -0.295 0.000 0.825 92 L CB 1.443 43.363 42.059 -0.232 0.000 1.243 92 L HN 1.101 nan 8.230 nan 0.000 0.412 93 A N 3.781 126.602 122.820 0.002 0.000 2.530 93 A HA 0.997 5.317 4.320 0.000 0.000 0.288 93 A C -2.869 174.729 177.584 0.023 0.000 1.172 93 A CA -1.857 50.217 52.037 0.062 0.000 0.733 93 A CB 1.384 20.481 19.000 0.161 0.000 1.320 93 A HN 0.425 nan 8.150 nan 0.000 0.419 94 P HA 0.262 nan 4.420 nan 0.000 0.267 94 P C -0.131 177.184 177.300 0.026 0.000 1.200 94 P CA 0.514 63.634 63.100 0.033 0.000 0.772 94 P CB 0.436 32.151 31.700 0.025 0.000 0.855 95 A N 3.722 126.568 122.820 0.044 0.000 2.580 95 A HA -0.058 4.262 4.320 0.000 0.000 0.244 95 A C 0.855 178.433 177.584 -0.010 0.000 1.045 95 A CA 0.272 52.326 52.037 0.028 0.000 0.761 95 A CB -1.082 17.951 19.000 0.055 0.000 0.962 95 A HN 0.760 nan 8.150 nan 0.000 0.512 96 N N 0.050 118.734 118.700 -0.027 0.000 2.725 96 N HA -0.178 4.562 4.740 0.000 0.000 0.249 96 N C 0.317 175.812 175.510 -0.026 0.000 1.103 96 N CA 1.247 54.273 53.050 -0.039 0.000 0.707 96 N CB -1.809 36.645 38.487 -0.055 0.000 1.043 96 N HN 1.172 nan 8.380 nan 0.000 0.553 97 S N -0.693 115.000 115.700 -0.011 0.000 2.585 97 S HA 0.275 4.746 4.470 0.000 0.000 0.273 97 S C 0.395 174.982 174.600 -0.021 0.000 1.339 97 S CA -0.270 57.920 58.200 -0.017 0.000 1.028 97 S CB 2.028 65.218 63.200 -0.016 0.000 0.906 97 S HN 0.147 nan 8.310 nan 0.000 0.528 98 Q N 0.768 120.546 119.800 -0.036 0.000 2.240 98 Q HA 0.471 4.811 4.340 0.000 0.000 0.260 98 Q C -0.097 175.864 176.000 -0.065 0.000 1.018 98 Q CA -0.784 54.995 55.803 -0.039 0.000 0.898 98 Q CB 1.476 30.195 28.738 -0.032 0.000 1.301 98 Q HN 0.792 nan 8.270 nan 0.000 0.469 99 I N 3.143 123.676 120.570 -0.062 0.000 2.662 99 I HA -0.001 4.169 4.170 0.000 0.000 0.285 99 I C -1.833 174.237 176.117 -0.078 0.000 1.161 99 I CA -1.283 59.964 61.300 -0.087 0.000 1.415 99 I CB 0.073 38.036 38.000 -0.061 0.000 1.385 99 I HN 0.178 nan 8.210 nan 0.000 0.552 100 P HA -0.047 nan 4.420 nan 0.000 0.265 100 P C -0.254 177.018 177.300 -0.047 0.000 1.187 100 P CA 0.041 63.097 63.100 -0.073 0.000 0.766 100 P CB 0.499 32.145 31.700 -0.090 0.000 0.820 101 S N 2.565 118.246 115.700 -0.031 0.000 2.533 101 S HA 0.364 4.834 4.470 0.000 0.000 0.282 101 S C 1.123 175.714 174.600 -0.014 0.000 1.304 101 S CA 0.691 58.879 58.200 -0.020 0.000 1.063 101 S CB -1.050 62.141 63.200 -0.015 0.000 0.881 101 S HN 0.902 nan 8.310 nan 0.000 0.493 102 G N 3.307 112.100 108.800 -0.010 0.000 2.256 102 G HA2 -0.211 3.749 3.960 0.000 0.000 0.272 102 G HA3 -0.211 3.749 3.960 0.000 0.000 0.272 102 G C -0.003 174.895 174.900 -0.002 0.000 1.076 102 G CA 0.372 45.470 45.100 -0.003 0.000 0.882 102 G HN 0.961 nan 8.290 nan 0.000 0.497 103 S N -0.770 114.923 115.700 -0.012 0.000 2.608 103 S HA 0.867 5.337 4.470 0.000 0.000 0.291 103 S C 0.627 175.219 174.600 -0.012 0.000 1.146 103 S CA 0.551 58.741 58.200 -0.017 0.000 1.043 103 S CB 1.319 64.493 63.200 -0.045 0.000 1.037 103 S HN 1.657 nan 8.310 nan 0.000 0.520 104 S N 2.168 117.861 115.700 -0.011 0.000 2.689 104 S HA 0.746 5.216 4.470 0.000 0.000 0.306 104 S C 1.077 175.644 174.600 -0.055 0.000 1.104 104 S CA -0.315 57.877 58.200 -0.013 0.000 0.973 104 S CB 1.093 64.309 63.200 0.026 0.000 1.121 104 S HN 0.958 nan 8.310 nan 0.000 0.523 105 A N 1.088 123.872 122.820 -0.061 0.000 1.933 105 A HA 0.144 4.464 4.320 0.000 0.000 0.218 105 A C 2.074 179.514 177.584 -0.241 0.000 1.175 105 A CA 1.747 53.728 52.037 -0.093 0.000 0.628 105 A CB -1.736 17.226 19.000 -0.064 0.000 0.814 105 A HN 1.267 nan 8.150 nan 0.000 0.444 106 G N -1.180 107.513 108.800 -0.180 0.000 2.498 106 G HA2 -0.066 3.894 3.960 0.000 0.000 0.219 106 G HA3 -0.066 3.894 3.960 0.000 0.000 0.219 106 G C 1.278 175.904 174.900 -0.458 0.000 1.119 106 G CA 0.955 45.934 45.100 -0.202 0.000 0.766 106 G HN 0.520 nan 8.290 nan 0.000 0.552 107 M N -0.632 118.747 119.600 -0.368 0.000 2.356 107 M HA 0.319 4.799 4.480 0.000 0.000 0.262 107 M C 0.091 176.295 176.300 -0.161 0.000 1.097 107 M CA -0.376 54.778 55.300 -0.243 0.000 0.991 107 M CB 0.532 33.113 32.600 -0.032 0.000 1.450 107 M HN 0.100 nan 8.290 nan 0.000 0.495 108 F N 0.937 120.896 119.950 0.015 0.000 3.100 108 F HA -0.249 4.278 4.527 0.000 0.000 0.284 108 F C 1.244 176.941 175.800 -0.172 0.000 0.875 108 F CA 0.962 58.915 58.000 -0.078 0.000 1.039 108 F CB -2.789 36.163 39.000 -0.080 0.000 1.111 108 F HN 0.527 nan 8.300 nan 0.000 0.575 109 G N -0.457 108.312 108.800 -0.052 0.000 2.198 109 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 109 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 109 G C 0.708 175.440 174.900 -0.280 0.000 1.025 109 G CA 0.442 45.465 45.100 -0.129 0.000 0.769 109 G HN 0.607 nan 8.290 nan 0.000 0.507 110 L N -2.455 118.555 121.223 -0.355 0.000 2.642 110 L HA 0.483 4.823 4.340 0.000 0.000 0.233 110 L C 0.452 176.781 176.870 -0.902 0.000 1.077 110 L CA 0.095 54.492 54.840 -0.739 0.000 0.879 110 L CB 0.296 41.777 42.059 -0.963 0.000 1.151 110 L HN 0.146 nan 8.230 nan 0.000 0.495 111 F N -1.819 118.038 119.950 -0.154 0.000 2.563 111 F HA 0.349 4.876 4.527 0.000 0.000 0.316 111 F C 1.162 176.890 175.800 -0.120 0.000 1.076 111 F CA -0.461 57.453 58.000 -0.143 0.000 0.921 111 F CB 1.827 40.718 39.000 -0.181 0.000 1.209 111 F HN -0.410 nan 8.300 nan 0.000 0.462 112 S N -0.030 115.727 115.700 0.096 0.000 2.425 112 S HA 0.048 4.518 4.470 0.000 0.000 0.225 112 S C 0.596 175.211 174.600 0.025 0.000 1.024 112 S CA 0.939 59.159 58.200 0.033 0.000 0.951 112 S CB -0.014 63.198 63.200 0.019 0.000 0.796 112 S HN 0.732 nan 8.310 nan 0.000 0.498 113 S N -0.369 115.341 115.700 0.017 0.000 2.903 113 S HA 0.456 4.927 4.470 0.000 0.000 0.314 113 S C 0.184 174.685 174.600 -0.164 0.000 1.177 113 S CA 0.034 58.209 58.200 -0.041 0.000 0.859 113 S CB 1.245 64.427 63.200 -0.030 0.000 1.265 113 S HN 0.181 nan 8.310 nan 0.000 0.584 114 S N -0.457 115.131 115.700 -0.188 0.000 2.568 114 S HA 0.328 4.798 4.470 0.000 0.000 0.232 114 S C -0.354 174.089 174.600 -0.261 0.000 0.975 114 S CA -0.528 57.462 58.200 -0.349 0.000 0.949 114 S CB -0.546 62.521 63.200 -0.222 0.000 0.829 114 S HN 0.585 nan 8.310 nan 0.000 0.479 115 D N 2.160 122.451 120.400 -0.181 0.000 2.414 115 D HA 0.212 4.852 4.640 0.000 0.000 0.251 115 D C -0.113 176.082 176.300 -0.176 0.000 1.252 115 D CA -0.140 53.781 54.000 -0.130 0.000 0.999 115 D CB 0.932 41.690 40.800 -0.070 0.000 1.093 115 D HN 0.218 nan 8.370 nan 0.000 0.515 116 S N -0.429 115.201 115.700 -0.116 0.000 2.383 116 S HA 0.106 4.576 4.470 0.000 0.000 0.227 116 S C -0.311 174.260 174.600 -0.049 0.000 1.261 116 S CA -0.635 57.500 58.200 -0.108 0.000 1.262 116 S CB -0.447 62.700 63.200 -0.088 0.000 0.992 116 S HN 0.140 nan 8.310 nan 0.000 0.491 117 K N 1.054 121.436 120.400 -0.030 0.000 2.451 117 K HA 0.090 4.410 4.320 0.000 0.000 0.280 117 K C 1.202 177.816 176.600 0.024 0.000 1.020 117 K CA -0.114 56.175 56.287 0.003 0.000 1.008 117 K CB 0.769 33.279 32.500 0.015 0.000 0.917 117 K HN 0.296 nan 8.250 nan 0.000 0.478 118 S N 1.844 117.556 115.700 0.020 0.000 2.423 118 S HA -0.118 4.352 4.470 0.000 0.000 0.231 118 S C 1.664 176.288 174.600 0.040 0.000 1.014 118 S CA 1.686 59.903 58.200 0.028 0.000 0.965 118 S CB -0.033 63.180 63.200 0.021 0.000 0.785 118 S HN 0.717 nan 8.310 nan 0.000 0.495 119 S N 0.621 116.343 115.700 0.037 0.000 2.522 119 S HA 0.069 4.539 4.470 0.000 0.000 0.227 119 S C 1.340 175.965 174.600 0.042 0.000 0.986 119 S CA 0.699 58.922 58.200 0.038 0.000 0.929 119 S CB -0.741 62.475 63.200 0.028 0.000 0.769 119 S HN 0.659 nan 8.310 nan 0.000 0.529 120 N N 1.713 120.450 118.700 0.060 0.000 2.149 120 N HA -0.099 4.641 4.740 0.000 0.000 0.188 120 N C -0.147 175.388 175.510 0.041 0.000 1.019 120 N CA 0.969 54.062 53.050 0.071 0.000 0.857 120 N CB -0.354 38.245 38.487 0.187 0.000 0.997 120 N HN 0.442 nan 8.380 nan 0.000 0.426 121 Q N -0.177 119.659 119.800 0.061 0.000 2.443 121 Q HA -0.185 4.155 4.340 0.000 0.000 0.337 121 Q C -1.224 174.800 176.000 0.040 0.000 1.401 121 Q CA 0.450 56.287 55.803 0.057 0.000 0.943 121 Q CB -1.550 27.223 28.738 0.058 0.000 1.177 121 Q HN 0.512 nan 8.270 nan 0.000 0.394 122 I N 0.892 121.496 120.570 0.057 0.000 2.533 122 I HA 0.520 4.690 4.170 0.000 0.000 0.290 122 I C -0.129 176.042 176.117 0.091 0.000 1.056 122 I CA -0.924 60.394 61.300 0.030 0.000 1.057 122 I CB 1.875 39.798 38.000 -0.129 0.000 1.240 122 I HN 0.112 nan 8.210 nan 0.000 0.423 123 I N 5.204 125.817 120.570 0.072 0.000 2.466 123 I HA 0.721 4.892 4.170 0.000 0.000 0.289 123 I C -0.372 175.804 176.117 0.099 0.000 1.026 123 I CA -0.372 60.984 61.300 0.092 0.000 1.078 123 I CB 2.002 40.044 38.000 0.070 0.000 1.249 123 I HN 0.630 nan 8.210 nan 0.000 0.429 124 A N 5.499 128.396 122.820 0.128 0.000 2.572 124 A HA 0.809 5.129 4.320 0.000 0.000 0.295 124 A C -1.469 176.182 177.584 0.111 0.000 1.072 124 A CA -0.513 51.597 52.037 0.123 0.000 0.691 124 A CB 2.015 21.077 19.000 0.102 0.000 1.291 124 A HN 0.343 nan 8.150 nan 0.000 0.404 125 V N 2.527 122.507 119.914 0.110 0.000 2.334 125 V HA 0.401 4.521 4.120 0.000 0.000 0.281 125 V C -0.050 175.884 176.094 -0.267 0.000 1.016 125 V CA -0.322 61.958 62.300 -0.032 0.000 0.832 125 V CB 0.966 32.834 31.823 0.075 0.000 0.999 125 V HN 0.996 nan 8.190 nan 0.000 0.439 126 E N 4.111 124.090 120.200 -0.369 0.000 2.214 126 E HA 0.643 4.993 4.350 0.000 0.000 0.274 126 E C -1.476 174.648 176.600 -0.793 0.000 0.977 126 E CA -0.714 55.391 56.400 -0.492 0.000 0.827 126 E CB 1.604 31.173 29.700 -0.218 0.000 1.130 126 E HN 0.425 nan 8.360 nan 0.000 0.394 127 F N 1.393 121.127 119.950 -0.360 0.000 2.453 127 F HA 0.213 4.740 4.527 0.000 0.000 0.358 127 F C -0.246 175.514 175.800 -0.067 0.000 1.129 127 F CA -0.956 56.762 58.000 -0.470 0.000 1.200 127 F CB 0.960 39.480 39.000 -0.800 0.000 1.431 127 F HN 0.430 nan 8.300 nan 0.000 0.503 128 D N 1.478 121.933 120.400 0.092 0.000 2.339 128 D HA 0.078 4.718 4.640 0.000 0.000 0.256 128 D C 1.251 177.752 176.300 0.335 0.000 1.214 128 D CA 0.318 54.437 54.000 0.197 0.000 0.877 128 D CB 1.363 41.995 40.800 -0.281 0.000 1.111 128 D HN 0.554 nan 8.370 nan 0.000 0.478 129 T N 0.990 115.782 114.554 0.396 0.000 3.037 129 T HA 0.008 4.359 4.350 0.000 0.000 0.252 129 T C 0.645 175.519 174.700 0.290 0.000 1.073 129 T CA 0.038 62.267 62.100 0.214 0.000 1.091 129 T CB -0.016 68.837 68.868 -0.025 0.000 0.935 129 T HN 0.337 nan 8.240 nan 0.000 0.488 130 Y N 2.093 122.522 120.300 0.216 0.000 2.352 130 Y HA 0.495 5.045 4.550 0.000 0.000 0.339 130 Y C -0.525 175.514 175.900 0.231 0.000 0.992 130 Y CA -2.623 55.543 58.100 0.110 0.000 1.100 130 Y CB 1.245 39.711 38.460 0.010 0.000 1.192 130 Y HN 0.203 nan 8.280 nan 0.000 0.458 131 F N 2.147 121.693 119.950 -0.673 0.000 2.859 131 F HA 0.536 5.063 4.527 0.000 0.000 0.324 131 F C 0.526 175.907 175.800 -0.698 0.000 1.158 131 F CA -0.988 56.711 58.000 -0.501 0.000 1.147 131 F CB -0.386 38.508 39.000 -0.176 0.000 1.137 131 F HN 0.621 nan 8.300 nan 0.000 0.516 132 G N 1.809 109.657 108.800 -1.586 0.000 2.202 132 G HA2 0.022 3.982 3.960 0.000 0.000 0.251 132 G HA3 0.022 3.982 3.960 0.000 0.000 0.251 132 G C 0.726 175.405 174.900 -0.369 0.000 1.219 132 G CA -0.171 44.435 45.100 -0.824 0.000 0.943 132 G HN 0.339 nan 8.290 nan 0.000 0.465 133 K N 2.338 122.603 120.400 -0.225 0.000 2.209 133 K HA -0.049 4.271 4.320 0.000 0.000 0.204 133 K C 2.688 179.199 176.600 -0.149 0.000 1.048 133 K CA 1.568 57.749 56.287 -0.177 0.000 0.940 133 K CB -0.044 32.389 32.500 -0.113 0.000 0.729 133 K HN 0.557 nan 8.250 nan 0.000 0.451 134 A N -0.617 122.162 122.820 -0.069 0.000 1.877 134 A HA -0.161 4.159 4.320 0.000 0.000 0.216 134 A C 1.686 179.129 177.584 -0.235 0.000 1.186 134 A CA 1.537 53.513 52.037 -0.101 0.000 0.620 134 A CB -0.581 18.437 19.000 0.030 0.000 0.822 134 A HN 0.378 nan 8.150 nan 0.000 0.443 135 Y N -1.373 118.891 120.300 -0.060 0.000 2.524 135 Y HA 0.210 4.760 4.550 0.000 0.000 0.270 135 Y C 0.858 176.590 175.900 -0.281 0.000 1.094 135 Y CA 0.394 58.458 58.100 -0.061 0.000 1.276 135 Y CB 0.266 38.761 38.460 0.059 0.000 1.130 135 Y HN 0.272 nan 8.280 nan 0.000 0.536 136 N N 1.996 120.504 118.700 -0.320 0.000 2.886 136 N HA 0.130 4.870 4.740 0.000 0.000 0.285 136 N C -2.274 172.578 175.510 -1.097 0.000 1.706 136 N CA -1.078 51.302 53.050 -1.116 0.000 0.904 136 N CB 0.874 38.983 38.487 -0.630 0.000 1.224 136 N HN 0.068 nan 8.380 nan 0.000 0.488 137 P HA -0.139 nan 4.420 nan 0.000 0.223 137 P C 0.842 177.980 177.300 -0.269 0.000 1.144 137 P CA 0.980 63.842 63.100 -0.396 0.000 0.783 137 P CB -0.060 31.520 31.700 -0.201 0.000 0.771 138 W N -0.064 121.221 121.300 -0.026 0.000 2.518 138 W HA 0.197 4.857 4.660 0.000 0.000 0.273 138 W C 0.199 176.674 176.519 -0.072 0.000 1.247 138 W CA -0.244 57.073 57.345 -0.047 0.000 1.288 138 W CB -1.597 27.835 29.460 -0.047 0.000 1.107 138 W HN -0.254 nan 8.180 nan 0.000 0.586 139 D N 3.151 123.432 120.400 -0.198 0.000 2.362 139 D HA 0.096 4.736 4.640 0.000 0.000 0.242 139 D C -1.605 174.534 176.300 -0.268 0.000 1.132 139 D CA -1.331 52.592 54.000 -0.129 0.000 0.907 139 D CB 0.698 41.483 40.800 -0.025 0.000 1.195 139 D HN -0.067 nan 8.370 nan 0.000 0.429 140 P HA 0.121 nan 4.420 nan 0.000 0.279 140 P C -0.334 176.541 177.300 -0.709 0.000 1.282 140 P CA -0.380 62.321 63.100 -0.665 0.000 0.788 140 P CB 0.916 31.984 31.700 -1.053 0.000 1.139 141 D N -0.060 119.914 120.400 -0.710 0.000 2.870 141 D HA 0.224 4.864 4.640 0.000 0.000 0.241 141 D C -0.243 175.607 176.300 -0.750 0.000 1.234 141 D CA 0.574 54.316 54.000 -0.429 0.000 0.844 141 D CB -0.625 40.139 40.800 -0.060 0.000 1.051 141 D HN 0.280 nan 8.370 nan 0.000 0.469 142 F N -2.390 116.922 119.950 -1.062 0.000 2.799 142 F HA 0.329 4.856 4.527 0.000 0.000 0.316 142 F C -0.712 174.750 175.800 -0.564 0.000 1.155 142 F CA -1.600 55.771 58.000 -1.049 0.000 0.916 142 F CB 0.575 39.369 39.000 -0.342 0.000 1.294 142 F HN -0.450 nan 8.300 nan 0.000 0.447 143 K N 2.441 122.860 120.400 0.032 0.000 2.412 143 K HA 0.272 4.592 4.320 0.000 0.000 0.281 143 K C -0.476 176.499 176.600 0.626 0.000 1.027 143 K CA -0.047 56.436 56.287 0.327 0.000 0.989 143 K CB 0.066 32.686 32.500 0.200 0.000 0.935 143 K HN 0.816 nan 8.250 nan 0.000 0.475 144 H N 0.835 120.255 119.070 0.584 0.000 2.941 144 H HA 0.500 5.056 4.556 0.000 0.000 0.344 144 H C -0.792 174.793 175.328 0.428 0.000 1.235 144 H CA -1.100 55.288 56.048 0.567 0.000 1.149 144 H CB 1.054 31.058 29.762 0.403 0.000 1.885 144 H HN 0.323 nan 8.280 nan 0.000 0.558 145 I N 0.775 121.547 120.570 0.337 0.000 2.406 145 I HA 0.507 4.677 4.170 0.000 0.000 0.290 145 I C 0.068 176.241 176.117 0.094 0.000 0.999 145 I CA -0.553 60.731 61.300 -0.027 0.000 1.124 145 I CB 1.959 39.920 38.000 -0.065 0.000 1.289 145 I HN 0.780 nan 8.210 nan 0.000 0.441 146 G N 6.760 115.567 108.800 0.013 0.000 2.571 146 G HA2 0.625 4.585 3.960 0.000 0.000 0.304 146 G HA3 0.625 4.585 3.960 0.000 0.000 0.304 146 G C -0.951 173.965 174.900 0.027 0.000 1.314 146 G CA -0.444 44.722 45.100 0.109 0.000 0.975 146 G HN 0.310 nan 8.290 nan 0.000 0.485 147 I N 2.275 122.880 120.570 0.058 0.000 2.297 147 I HA 0.255 4.425 4.170 0.000 0.000 0.291 147 I C -0.794 175.368 176.117 0.075 0.000 1.033 147 I CA -0.846 60.492 61.300 0.063 0.000 1.253 147 I CB 0.937 38.981 38.000 0.073 0.000 1.396 147 I HN 0.272 nan 8.210 nan 0.000 0.476 148 D N 6.201 126.656 120.400 0.091 0.000 2.193 148 D HA 0.415 5.055 4.640 0.000 0.000 0.244 148 D C -0.271 176.097 176.300 0.114 0.000 1.064 148 D CA -0.180 53.880 54.000 0.099 0.000 0.845 148 D CB 2.680 43.578 40.800 0.163 0.000 1.148 148 D HN 0.096 nan 8.370 nan 0.000 0.464 149 V N 3.210 123.169 119.914 0.074 0.000 2.357 149 V HA 0.232 4.352 4.120 0.000 0.000 0.281 149 V C 0.500 176.633 176.094 0.066 0.000 1.015 149 V CA -0.767 61.581 62.300 0.079 0.000 0.827 149 V CB 0.381 32.235 31.823 0.052 0.000 1.018 149 V HN 0.721 nan 8.190 nan 0.000 0.432 150 N N 1.620 120.412 118.700 0.153 0.000 2.815 150 N HA -0.193 4.547 4.740 0.000 0.000 0.247 150 N C 0.159 175.660 175.510 -0.016 0.000 1.030 150 N CA 1.201 54.352 53.050 0.168 0.000 0.881 150 N CB -0.322 38.210 38.487 0.075 0.000 1.134 150 N HN 0.715 nan 8.380 nan 0.000 0.582 151 S N -1.105 114.414 115.700 -0.302 0.000 2.537 151 S HA 0.453 4.923 4.470 0.000 0.000 0.271 151 S C 0.104 174.121 174.600 -0.971 0.000 1.148 151 S CA -0.776 56.950 58.200 -0.790 0.000 0.868 151 S CB 1.462 64.425 63.200 -0.396 0.000 1.115 151 S HN 0.158 nan 8.310 nan 0.000 0.461 152 I N 2.984 122.786 120.570 -1.279 0.000 3.001 152 I HA 0.255 4.426 4.170 0.000 0.000 0.268 152 I C 0.941 176.700 176.117 -0.597 0.000 1.267 152 I CA 0.987 61.757 61.300 -0.883 0.000 1.472 152 I CB -0.307 37.038 38.000 -1.091 0.000 1.089 152 I HN 0.602 nan 8.210 nan 0.000 0.468 153 K N 1.242 121.347 120.400 -0.491 0.000 2.231 153 K HA 0.226 4.546 4.320 0.000 0.000 0.275 153 K C -0.084 176.465 176.600 -0.085 0.000 1.105 153 K CA -0.196 55.984 56.287 -0.177 0.000 0.931 153 K CB 0.287 32.723 32.500 -0.107 0.000 1.296 153 K HN 0.140 nan 8.250 nan 0.000 0.446 154 S N 4.100 119.805 115.700 0.007 0.000 2.558 154 S HA -0.043 4.427 4.470 0.000 0.000 0.291 154 S C 1.552 176.167 174.600 0.025 0.000 1.306 154 S CA -0.327 57.896 58.200 0.039 0.000 1.056 154 S CB 0.293 63.555 63.200 0.103 0.000 0.836 154 S HN 0.732 nan 8.310 nan 0.000 0.504 155 I N -1.259 119.327 120.570 0.028 0.000 2.928 155 I HA 0.286 4.456 4.170 0.000 0.000 0.266 155 I C 0.630 176.769 176.117 0.038 0.000 1.234 155 I CA 0.746 62.061 61.300 0.026 0.000 1.483 155 I CB -0.025 37.992 38.000 0.028 0.000 1.097 155 I HN 0.403 nan 8.210 nan 0.000 0.455 156 K N 1.313 121.744 120.400 0.053 0.000 2.570 156 K HA 0.378 4.698 4.320 0.000 0.000 0.256 156 K C -0.866 175.787 176.600 0.089 0.000 0.939 156 K CA -0.277 56.048 56.287 0.064 0.000 0.833 156 K CB 1.773 34.309 32.500 0.060 0.000 1.318 156 K HN 0.281 nan 8.250 nan 0.000 0.433 157 T N -1.082 113.538 114.554 0.110 0.000 2.864 157 T HA 0.774 5.124 4.350 0.000 0.000 0.289 157 T C -1.169 173.660 174.700 0.215 0.000 1.082 157 T CA -0.793 61.411 62.100 0.174 0.000 1.009 157 T CB 1.825 70.785 68.868 0.153 0.000 1.234 157 T HN 0.340 nan 8.240 nan 0.000 0.526 158 V N 0.086 120.180 119.914 0.300 0.000 3.077 158 V HA 0.591 4.711 4.120 0.000 0.000 0.299 158 V C -0.957 175.344 176.094 0.345 0.000 1.276 158 V CA -1.158 61.293 62.300 0.251 0.000 0.993 158 V CB 2.163 34.085 31.823 0.165 0.000 1.076 158 V HN 1.247 nan 8.190 nan 0.000 0.434 159 K N 4.340 124.796 120.400 0.092 0.000 2.451 159 K HA 0.093 4.413 4.320 0.000 0.000 0.280 159 K C -1.123 175.663 176.600 0.310 0.000 1.020 159 K CA -0.109 56.179 56.287 0.002 0.000 1.008 159 K CB 0.399 32.604 32.500 -0.491 0.000 0.917 159 K HN 0.639 nan 8.250 nan 0.000 0.478 160 W N 6.310 127.757 121.300 0.246 0.000 2.294 160 W HA 0.236 4.896 4.660 0.000 0.000 0.314 160 W C -0.983 175.722 176.519 0.311 0.000 1.044 160 W CA -1.225 56.304 57.345 0.308 0.000 1.284 160 W CB 0.690 30.384 29.460 0.389 0.000 1.231 160 W HN 0.600 nan 8.180 nan 0.000 0.419 161 D N 6.121 126.725 120.400 0.340 0.000 2.801 161 D HA -0.079 4.561 4.640 0.000 0.000 0.232 161 D C 0.072 176.346 176.300 -0.045 0.000 1.128 161 D CA -0.024 54.040 54.000 0.107 0.000 1.003 161 D CB -0.508 40.364 40.800 0.119 0.000 1.110 161 D HN 0.470 nan 8.370 nan 0.000 0.477 162 W N 2.581 123.492 121.300 -0.649 0.000 2.314 162 W HA -0.060 4.600 4.660 0.000 0.000 0.339 162 W C -0.102 176.126 176.519 -0.485 0.000 1.293 162 W CA -0.184 56.678 57.345 -0.806 0.000 1.288 162 W CB 0.531 29.234 29.460 -1.262 0.000 1.186 162 W HN -0.042 nan 8.180 nan 0.000 0.566 163 R N 5.879 125.628 120.500 -1.252 0.000 2.360 163 R HA 0.124 4.464 4.340 0.000 0.000 0.318 163 R C -0.705 174.718 176.300 -1.463 0.000 0.950 163 R CA -1.217 54.098 56.100 -1.309 0.000 0.837 163 R CB 0.926 30.469 30.300 -1.261 0.000 1.165 163 R HN 0.697 nan 8.270 nan 0.000 0.458 164 N N 0.461 118.216 118.700 -1.575 0.000 2.411 164 N HA 0.027 4.767 4.740 0.000 0.000 0.265 164 N C 1.080 176.347 175.510 -0.405 0.000 1.266 164 N CA 1.308 53.751 53.050 -1.013 0.000 0.889 164 N CB 0.380 38.452 38.487 -0.692 0.000 1.069 164 N HN 0.778 nan 8.380 nan 0.000 0.476 165 G N 1.734 110.450 108.800 -0.139 0.000 2.220 165 G HA2 -0.265 3.695 3.960 0.000 0.000 0.269 165 G HA3 -0.265 3.695 3.960 0.000 0.000 0.269 165 G C -0.119 174.750 174.900 -0.052 0.000 0.977 165 G CA 0.164 45.236 45.100 -0.047 0.000 0.634 165 G HN 0.588 nan 8.290 nan 0.000 0.539 166 E N 0.031 120.163 120.200 -0.113 0.000 2.313 166 E HA 0.502 4.852 4.350 0.000 0.000 0.272 166 E C 0.522 177.182 176.600 0.101 0.000 1.038 166 E CA -0.623 55.755 56.400 -0.037 0.000 0.863 166 E CB 1.796 31.402 29.700 -0.156 0.000 1.060 166 E HN 0.143 nan 8.360 nan 0.000 0.402 167 V N 1.712 121.676 119.914 0.083 0.000 2.488 167 V HA 0.335 4.456 4.120 0.000 0.000 0.277 167 V C 0.265 176.318 176.094 -0.068 0.000 1.046 167 V CA -0.343 61.961 62.300 0.007 0.000 0.986 167 V CB 0.913 32.741 31.823 0.008 0.000 0.989 167 V HN 0.694 nan 8.190 nan 0.000 0.475 168 A N 4.303 126.886 122.820 -0.395 0.000 2.318 168 A HA 0.686 5.006 4.320 0.000 0.000 0.324 168 A C -0.653 176.656 177.584 -0.458 0.000 1.170 168 A CA -0.714 50.873 52.037 -0.750 0.000 0.810 168 A CB 0.668 18.910 19.000 -1.263 0.000 1.198 168 A HN 0.749 nan 8.150 nan 0.000 0.484 169 D N 1.461 121.656 120.400 -0.340 0.000 2.233 169 D HA 0.509 5.149 4.640 0.000 0.000 0.240 169 D C -0.595 175.551 176.300 -0.256 0.000 1.074 169 D CA 0.120 53.991 54.000 -0.215 0.000 0.838 169 D CB 1.828 42.548 40.800 -0.133 0.000 1.124 169 D HN 0.172 nan 8.370 nan 0.000 0.475 170 V N 2.017 121.716 119.914 -0.357 0.000 2.680 170 V HA 0.524 4.644 4.120 0.000 0.000 0.309 170 V C -0.131 175.737 176.094 -0.378 0.000 1.052 170 V CA -0.830 61.214 62.300 -0.427 0.000 0.908 170 V CB 2.422 33.781 31.823 -0.773 0.000 1.001 170 V HN 0.255 nan 8.190 nan 0.000 0.431 171 V N 5.509 125.309 119.914 -0.191 0.000 2.525 171 V HA 0.542 4.662 4.120 0.000 0.000 0.299 171 V C -0.590 175.481 176.094 -0.039 0.000 1.034 171 V CA -0.273 61.972 62.300 -0.093 0.000 0.863 171 V CB 1.784 33.575 31.823 -0.053 0.000 0.999 171 V HN 0.701 nan 8.190 nan 0.000 0.423 172 I N 4.537 125.108 120.570 0.001 0.000 2.433 172 I HA 0.664 4.834 4.170 0.000 0.000 0.292 172 I C 0.017 176.141 176.117 0.011 0.000 1.001 172 I CA -0.299 61.029 61.300 0.047 0.000 1.119 172 I CB 2.453 40.526 38.000 0.123 0.000 1.289 172 I HN 0.725 nan 8.210 nan 0.000 0.438 173 T N 2.155 116.676 114.554 -0.056 0.000 2.893 173 T HA 0.517 4.867 4.350 0.000 0.000 0.293 173 T C -1.219 173.328 174.700 -0.255 0.000 1.027 173 T CA -0.777 61.219 62.100 -0.173 0.000 0.988 173 T CB 1.770 70.560 68.868 -0.131 0.000 1.043 173 T HN 0.409 nan 8.240 nan 0.000 0.461 174 Y N 2.214 122.117 120.300 -0.661 0.000 2.338 174 Y HA 0.588 5.138 4.550 0.000 0.000 0.333 174 Y C -0.471 175.198 175.900 -0.385 0.000 0.968 174 Y CA -1.172 56.563 58.100 -0.609 0.000 1.123 174 Y CB 1.544 39.352 38.460 -1.088 0.000 1.165 174 Y HN 0.729 nan 8.280 nan 0.000 0.452 175 R N 5.236 125.240 120.500 -0.827 0.000 2.272 175 R HA 0.523 4.863 4.340 0.000 0.000 0.323 175 R C 0.776 176.644 176.300 -0.721 0.000 1.002 175 R CA 0.037 55.798 56.100 -0.565 0.000 0.900 175 R CB 1.398 31.492 30.300 -0.344 0.000 1.151 175 R HN 0.911 nan 8.270 nan 0.000 0.507 176 A N 6.165 128.696 122.820 -0.482 0.000 1.884 176 A HA -0.150 4.170 4.320 0.000 0.000 0.219 176 A C -0.311 177.168 177.584 -0.174 0.000 1.197 176 A CA 1.379 53.279 52.037 -0.229 0.000 0.637 176 A CB -1.205 17.817 19.000 0.037 0.000 0.827 176 A HN 0.544 nan 8.150 nan 0.000 0.450 177 P HA -0.162 nan 4.420 nan 0.000 0.216 177 P C 1.187 178.420 177.300 -0.113 0.000 1.150 177 P CA 2.255 65.295 63.100 -0.100 0.000 0.843 177 P CB -0.514 31.135 31.700 -0.085 0.000 0.787 178 T N -5.141 109.314 114.554 -0.165 0.000 3.054 178 T HA 0.248 4.598 4.350 0.000 0.000 0.255 178 T C 0.713 175.317 174.700 -0.160 0.000 1.035 178 T CA -0.447 61.569 62.100 -0.140 0.000 0.941 178 T CB -0.568 68.224 68.868 -0.128 0.000 1.026 178 T HN 0.055 nan 8.240 nan 0.000 0.533 179 K N 0.709 120.966 120.400 -0.238 0.000 3.016 179 K HA -0.152 4.168 4.320 0.000 0.000 0.262 179 K C -0.075 176.428 176.600 -0.161 0.000 1.043 179 K CA 0.593 56.773 56.287 -0.178 0.000 0.761 179 K CB -2.061 30.442 32.500 0.005 0.000 1.230 179 K HN 0.463 nan 8.250 nan 0.000 0.485 180 S N 0.957 116.461 115.700 -0.327 0.000 2.422 180 S HA 0.463 4.933 4.470 0.000 0.000 0.298 180 S C -0.647 173.866 174.600 -0.145 0.000 1.118 180 S CA -0.945 57.150 58.200 -0.175 0.000 1.083 180 S CB 0.726 63.833 63.200 -0.155 0.000 0.971 180 S HN 0.299 nan 8.310 nan 0.000 0.478 181 L N 6.064 127.322 121.223 0.058 0.000 2.280 181 L HA 0.609 4.949 4.340 0.000 0.000 0.287 181 L C -0.440 176.465 176.870 0.059 0.000 1.023 181 L CA 0.353 55.274 54.840 0.136 0.000 0.819 181 L CB 1.460 43.669 42.059 0.249 0.000 1.212 181 L HN 0.609 nan 8.230 nan 0.000 0.420 182 T N 4.428 118.995 114.554 0.022 0.000 2.824 182 T HA 0.609 4.959 4.350 0.000 0.000 0.282 182 T C -0.783 173.937 174.700 0.034 0.000 0.993 182 T CA -0.431 61.679 62.100 0.018 0.000 0.967 182 T CB 1.652 70.511 68.868 -0.014 0.000 0.960 182 T HN 0.288 nan 8.240 nan 0.000 0.441 183 V N 2.231 122.174 119.914 0.047 0.000 2.417 183 V HA 0.442 4.562 4.120 0.000 0.000 0.291 183 V C -0.203 175.922 176.094 0.051 0.000 1.024 183 V CA -0.783 61.554 62.300 0.062 0.000 0.861 183 V CB 1.491 33.355 31.823 0.068 0.000 0.985 183 V HN 1.055 nan 8.190 nan 0.000 0.436 184 C N 7.197 126.516 119.300 0.033 0.000 2.335 184 C HA 0.678 5.138 4.460 0.000 0.000 0.318 184 C C -0.343 174.646 174.990 -0.001 0.000 1.150 184 C CA -0.574 58.453 59.018 0.015 0.000 1.466 184 C CB -0.399 27.334 27.740 -0.011 0.000 2.024 184 C HN 0.905 nan 8.230 nan 0.000 0.429 185 L N 6.126 127.367 121.223 0.030 0.000 2.329 185 L HA 0.897 5.237 4.340 0.000 0.000 0.279 185 L C -0.160 176.688 176.870 -0.037 0.000 1.014 185 L CA 0.390 55.221 54.840 -0.016 0.000 0.814 185 L CB 1.785 43.881 42.059 0.061 0.000 1.257 185 L HN 0.747 nan 8.230 nan 0.000 0.424 186 S N 2.200 117.811 115.700 -0.147 0.000 2.556 186 S HA 0.532 5.002 4.470 0.000 0.000 0.271 186 S C -1.496 172.961 174.600 -0.238 0.000 1.135 186 S CA -0.679 57.460 58.200 -0.102 0.000 0.858 186 S CB 1.270 64.449 63.200 -0.035 0.000 1.114 186 S HN 0.464 nan 8.310 nan 0.000 0.468 187 Y N 2.503 122.807 120.300 0.006 0.000 2.478 187 Y HA 0.421 4.971 4.550 0.000 0.000 0.329 187 Y C -1.608 174.275 175.900 -0.029 0.000 0.967 187 Y CA -1.972 56.113 58.100 -0.025 0.000 1.255 187 Y CB 1.681 40.124 38.460 -0.028 0.000 1.103 187 Y HN 0.537 nan 8.280 nan 0.000 0.497 188 P HA -0.185 nan 4.420 nan 0.000 0.218 188 P C 1.130 178.459 177.300 0.048 0.000 1.146 188 P CA 1.498 64.625 63.100 0.046 0.000 0.813 188 P CB 0.407 32.119 31.700 0.019 0.000 0.778 189 S N 1.063 116.802 115.700 0.065 0.000 2.365 189 S HA -0.173 4.297 4.470 0.000 0.000 0.225 189 S C 1.292 175.893 174.600 0.002 0.000 1.039 189 S CA 2.049 60.261 58.200 0.021 0.000 1.033 189 S CB -0.825 62.373 63.200 -0.002 0.000 0.887 189 S HN 0.425 nan 8.310 nan 0.000 0.447 190 D N -1.742 118.665 120.400 0.012 0.000 2.539 190 D HA 0.330 4.971 4.640 0.000 0.000 0.232 190 D C 0.933 177.245 176.300 0.020 0.000 1.256 190 D CA 0.425 54.421 54.000 -0.007 0.000 0.810 190 D CB -0.338 40.431 40.800 -0.053 0.000 1.090 190 D HN 0.385 nan 8.370 nan 0.000 0.519 191 G N 0.103 108.935 108.800 0.053 0.000 2.148 191 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 191 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 191 G C 0.355 175.304 174.900 0.082 0.000 0.981 191 G CA 0.401 45.535 45.100 0.057 0.000 0.670 191 G HN 0.432 nan 8.290 nan 0.000 0.528 192 T N 1.476 116.107 114.554 0.127 0.000 2.888 192 T HA 0.512 4.862 4.350 0.000 0.000 0.301 192 T C 0.332 175.162 174.700 0.218 0.000 1.001 192 T CA 0.975 63.175 62.100 0.167 0.000 1.147 192 T CB 1.180 70.159 68.868 0.186 0.000 0.931 192 T HN 0.460 nan 8.240 nan 0.000 0.541 193 S N 3.708 119.507 115.700 0.166 0.000 2.541 193 S HA 0.586 5.056 4.470 0.000 0.000 0.280 193 S C -0.788 173.905 174.600 0.155 0.000 1.112 193 S CA -1.102 57.182 58.200 0.140 0.000 0.925 193 S CB 1.406 64.654 63.200 0.080 0.000 1.067 193 S HN 0.626 nan 8.310 nan 0.000 0.479 194 N N 1.440 120.241 118.700 0.168 0.000 2.225 194 N HA 0.652 5.392 4.740 0.000 0.000 0.298 194 N C -1.311 174.275 175.510 0.126 0.000 1.076 194 N CA -0.463 52.693 53.050 0.177 0.000 0.792 194 N CB 2.393 41.053 38.487 0.288 0.000 1.498 194 N HN 0.677 nan 8.380 nan 0.000 0.474 195 I N 0.978 121.609 120.570 0.102 0.000 2.894 195 I HA 0.607 4.777 4.170 0.000 0.000 0.302 195 I C -1.734 174.426 176.117 0.072 0.000 1.188 195 I CA -0.900 60.445 61.300 0.075 0.000 1.014 195 I CB 2.179 40.209 38.000 0.050 0.000 1.242 195 I HN 0.470 nan 8.210 nan 0.000 0.430 196 I N 4.393 125.000 120.570 0.061 0.000 2.787 196 I HA 0.563 4.733 4.170 0.000 0.000 0.294 196 I C -1.499 174.646 176.117 0.046 0.000 1.365 196 I CA 0.275 61.609 61.300 0.058 0.000 1.029 196 I CB 2.451 40.492 38.000 0.068 0.000 1.313 196 I HN 0.559 nan 8.210 nan 0.000 0.431 197 T N 5.743 120.322 114.554 0.042 0.000 2.912 197 T HA 0.983 5.333 4.350 0.000 0.000 0.299 197 T C -1.093 173.631 174.700 0.041 0.000 1.052 197 T CA -0.382 61.739 62.100 0.035 0.000 0.996 197 T CB 1.701 70.579 68.868 0.016 0.000 1.070 197 T HN 0.895 nan 8.240 nan 0.000 0.465 198 A N 1.397 124.246 122.820 0.049 0.000 2.594 198 A HA 0.833 5.153 4.320 0.000 0.000 0.291 198 A C -0.681 176.940 177.584 0.062 0.000 1.105 198 A CA -0.766 51.303 52.037 0.054 0.000 0.694 198 A CB 1.645 20.684 19.000 0.065 0.000 1.291 198 A HN 0.614 nan 8.150 nan 0.000 0.410 199 S N -0.172 115.561 115.700 0.055 0.000 2.480 199 S HA 0.637 5.107 4.470 0.000 0.000 0.286 199 S C -0.728 173.927 174.600 0.092 0.000 1.180 199 S CA -0.316 57.921 58.200 0.062 0.000 1.075 199 S CB 0.827 64.046 63.200 0.032 0.000 0.996 199 S HN 0.841 nan 8.310 nan 0.000 0.487 200 V N 3.257 123.264 119.914 0.155 0.000 2.733 200 V HA 0.329 4.450 4.120 0.000 0.000 0.306 200 V C -1.011 175.194 176.094 0.184 0.000 1.084 200 V CA -0.951 61.439 62.300 0.149 0.000 0.905 200 V CB 2.228 34.141 31.823 0.150 0.000 1.010 200 V HN 0.755 nan 8.190 nan 0.000 0.424 201 D N 3.681 124.130 120.400 0.081 0.000 2.443 201 D HA 0.398 5.039 4.640 0.000 0.000 0.221 201 D C 1.064 177.345 176.300 -0.031 0.000 1.097 201 D CA -0.216 53.813 54.000 0.048 0.000 0.865 201 D CB 1.234 42.025 40.800 -0.017 0.000 1.034 201 D HN 0.439 nan 8.370 nan 0.000 0.511 202 L N 3.144 124.339 121.223 -0.046 0.000 2.043 202 L HA -0.174 4.166 4.340 0.000 0.000 0.212 202 L C 2.408 179.145 176.870 -0.221 0.000 1.075 202 L CA 1.012 55.782 54.840 -0.116 0.000 0.752 202 L CB -0.317 41.666 42.059 -0.126 0.000 0.891 202 L HN 0.431 nan 8.230 nan 0.000 0.432 203 K N 0.407 120.546 120.400 -0.435 0.000 2.152 203 K HA -0.196 4.124 4.320 0.000 0.000 0.206 203 K C 2.020 178.234 176.600 -0.643 0.000 1.048 203 K CA 1.408 57.079 56.287 -1.027 0.000 0.933 203 K CB -0.002 31.934 32.500 -0.939 0.000 0.721 203 K HN 0.317 nan 8.250 nan 0.000 0.447 204 A N 0.130 122.762 122.820 -0.313 0.000 2.021 204 A HA 0.003 4.323 4.320 0.000 0.000 0.216 204 A C 1.771 179.309 177.584 -0.076 0.000 1.163 204 A CA 0.812 52.747 52.037 -0.169 0.000 0.676 204 A CB -0.030 18.906 19.000 -0.106 0.000 0.818 204 A HN 0.229 nan 8.150 nan 0.000 0.453 205 I N -0.737 119.801 120.570 -0.053 0.000 2.729 205 I HA 0.173 4.343 4.170 0.000 0.000 0.256 205 I C 0.673 176.829 176.117 0.065 0.000 1.115 205 I CA 0.579 61.886 61.300 0.012 0.000 1.446 205 I CB -0.073 37.937 38.000 0.018 0.000 1.176 205 I HN 0.118 nan 8.210 nan 0.000 0.446 206 L N 1.761 123.044 121.223 0.099 0.000 2.387 206 L HA 0.409 4.749 4.340 0.000 0.000 0.266 206 L C -2.164 174.945 176.870 0.398 0.000 1.059 206 L CA -1.876 53.078 54.840 0.189 0.000 0.801 206 L CB 0.449 42.604 42.059 0.160 0.000 1.223 206 L HN -0.090 nan 8.230 nan 0.000 0.456 207 P HA 0.137 nan 4.420 nan 0.000 0.279 207 P C -0.169 177.143 177.300 0.019 0.000 1.282 207 P CA -0.402 62.840 63.100 0.236 0.000 0.788 207 P CB 0.918 32.686 31.700 0.113 0.000 1.139 208 E N -0.578 119.326 120.200 -0.494 0.000 2.077 208 E HA -0.139 4.211 4.350 0.000 0.000 0.193 208 E C -0.088 176.109 176.600 -0.672 0.000 0.989 208 E CA 1.456 57.248 56.400 -1.012 0.000 0.800 208 E CB -0.099 29.003 29.700 -0.997 0.000 0.746 208 E HN 0.462 nan 8.360 nan 0.000 0.452 209 W N 1.132 122.310 121.300 -0.204 0.000 2.376 209 W HA 0.336 4.996 4.660 0.000 0.000 0.312 209 W C -0.285 176.189 176.519 -0.075 0.000 1.060 209 W CA -0.756 56.519 57.345 -0.117 0.000 1.221 209 W CB 1.143 30.538 29.460 -0.108 0.000 1.281 209 W HN -0.224 nan 8.180 nan 0.000 0.456 210 V N 0.101 120.084 119.914 0.115 0.000 3.126 210 V HA 0.806 4.926 4.120 0.000 0.000 0.314 210 V C -0.406 175.694 176.094 0.010 0.000 1.138 210 V CA -1.104 61.220 62.300 0.040 0.000 1.034 210 V CB 1.859 33.665 31.823 -0.028 0.000 1.075 210 V HN 0.297 nan 8.190 nan 0.000 0.442 211 S N 0.722 116.385 115.700 -0.062 0.000 2.503 211 S HA 0.833 5.303 4.470 0.000 0.000 0.301 211 S C -0.419 173.994 174.600 -0.310 0.000 1.087 211 S CA -0.356 57.771 58.200 -0.122 0.000 1.042 211 S CB 1.580 64.725 63.200 -0.092 0.000 1.043 211 S HN 1.579 nan 8.310 nan 0.000 0.489 212 V N 0.324 120.014 119.914 -0.373 0.000 2.815 212 V HA 1.115 5.235 4.120 0.000 0.000 0.314 212 V C 0.254 175.942 176.094 -0.676 0.000 1.064 212 V CA -0.179 61.722 62.300 -0.666 0.000 0.952 212 V CB 1.054 32.518 31.823 -0.599 0.000 1.020 212 V HN 1.073 nan 8.190 nan 0.000 0.439 213 G N 1.795 109.795 108.800 -1.334 0.000 2.335 213 G HA2 0.543 4.503 3.960 0.000 0.000 0.291 213 G HA3 0.543 4.503 3.960 0.000 0.000 0.291 213 G C -1.974 172.025 174.900 -1.501 0.000 1.261 213 G CA -0.725 43.642 45.100 -1.221 0.000 0.871 213 G HN 0.756 nan 8.290 nan 0.000 0.491 214 F N 0.849 120.507 119.950 -0.486 0.000 2.561 214 F HA 0.821 5.348 4.527 0.000 0.000 0.321 214 F C 0.680 176.538 175.800 0.096 0.000 1.065 214 F CA -0.319 57.549 58.000 -0.220 0.000 0.934 214 F CB 2.691 41.465 39.000 -0.376 0.000 1.215 214 F HN 0.699 nan 8.300 nan 0.000 0.471 215 S N 0.293 116.147 115.700 0.257 0.000 2.579 215 S HA 0.992 5.462 4.470 0.000 0.000 0.272 215 S C -0.828 173.771 174.600 -0.003 0.000 1.141 215 S CA -0.527 57.729 58.200 0.093 0.000 0.843 215 S CB 2.029 65.169 63.200 -0.100 0.000 1.122 215 S HN 1.280 nan 8.310 nan 0.000 0.468 216 G N -0.924 107.874 108.800 -0.004 0.000 2.576 216 G HA2 0.751 4.711 3.960 0.000 0.000 0.290 216 G HA3 0.751 4.711 3.960 0.000 0.000 0.290 216 G C -0.644 174.242 174.900 -0.024 0.000 1.442 216 G CA -0.217 44.840 45.100 -0.071 0.000 0.792 216 G HN 1.469 nan 8.290 nan 0.000 0.491 217 G N -1.870 106.889 108.800 -0.069 0.000 2.692 217 G HA2 0.654 4.614 3.960 0.000 0.000 0.291 217 G HA3 0.654 4.614 3.960 0.000 0.000 0.291 217 G C -1.875 173.027 174.900 0.004 0.000 1.423 217 G CA -0.478 44.614 45.100 -0.013 0.000 0.843 217 G HN 1.264 nan 8.290 nan 0.000 0.486 218 V N 1.362 121.305 119.914 0.048 0.000 2.398 218 V HA 0.478 4.598 4.120 0.000 0.000 0.282 218 V C 1.153 177.250 176.094 0.005 0.000 1.014 218 V CA 0.292 62.634 62.300 0.069 0.000 0.838 218 V CB 1.064 32.961 31.823 0.123 0.000 1.018 218 V HN 1.106 nan 8.190 nan 0.000 0.432 219 G N 3.321 112.079 108.800 -0.070 0.000 2.448 219 G HA2 -0.087 3.873 3.960 0.000 0.000 0.218 219 G HA3 -0.087 3.873 3.960 0.000 0.000 0.218 219 G C 0.561 175.373 174.900 -0.147 0.000 1.135 219 G CA 0.270 45.289 45.100 -0.133 0.000 0.784 219 G HN 0.605 nan 8.290 nan 0.000 0.543 220 N N -0.631 117.987 118.700 -0.137 0.000 2.519 220 N HA 0.403 5.143 4.740 0.000 0.000 0.286 220 N C 1.085 176.588 175.510 -0.013 0.000 1.079 220 N CA -0.070 52.912 53.050 -0.114 0.000 0.878 220 N CB 1.606 39.969 38.487 -0.207 0.000 1.375 220 N HN -0.051 nan 8.380 nan 0.000 0.514 221 A N 3.088 125.922 122.820 0.023 0.000 2.076 221 A HA -0.104 4.216 4.320 0.000 0.000 0.220 221 A C 1.976 179.607 177.584 0.079 0.000 1.160 221 A CA 1.911 53.998 52.037 0.083 0.000 0.653 221 A CB -0.374 18.648 19.000 0.037 0.000 0.801 221 A HN 0.749 nan 8.150 nan 0.000 0.455 222 A N -0.429 122.409 122.820 0.029 0.000 2.014 222 A HA -0.010 4.310 4.320 0.000 0.000 0.218 222 A C 1.276 178.893 177.584 0.055 0.000 1.163 222 A CA 1.029 53.082 52.037 0.026 0.000 0.652 222 A CB -0.125 18.871 19.000 -0.006 0.000 0.808 222 A HN 0.575 nan 8.150 nan 0.000 0.449 223 E N -0.679 119.551 120.200 0.049 0.000 2.947 223 E HA 0.245 4.595 4.350 0.000 0.000 0.229 223 E C -0.916 175.742 176.600 0.097 0.000 1.158 223 E CA -0.664 55.769 56.400 0.054 0.000 1.441 223 E CB 0.050 29.743 29.700 -0.011 0.000 1.414 223 E HN 0.517 nan 8.360 nan 0.000 0.432 224 F N 3.062 123.013 119.950 0.003 0.000 2.506 224 F HA 0.028 4.555 4.527 0.000 0.000 0.351 224 F C 0.520 176.333 175.800 0.022 0.000 1.136 224 F CA 0.303 58.313 58.000 0.017 0.000 1.298 224 F CB 0.508 39.518 39.000 0.017 0.000 1.145 224 F HN 0.143 nan 8.300 nan 0.000 0.593 225 E N 2.124 121.729 120.200 -0.991 0.000 2.388 225 E HA 0.356 4.706 4.350 0.000 0.000 0.280 225 E C -1.633 174.303 176.600 -1.107 0.000 1.019 225 E CA -1.003 54.943 56.400 -0.756 0.000 0.806 225 E CB 1.307 30.784 29.700 -0.371 0.000 1.246 225 E HN 0.586 nan 8.360 nan 0.000 0.443 226 T N -0.640 113.521 114.554 -0.656 0.000 2.874 226 T HA 0.404 4.754 4.350 0.000 0.000 0.281 226 T C -0.179 174.182 174.700 -0.566 0.000 0.994 226 T CA -0.611 61.220 62.100 -0.448 0.000 1.015 226 T CB 0.788 69.601 68.868 -0.093 0.000 1.028 226 T HN 0.557 nan 8.240 nan 0.000 0.523 227 H N 1.078 120.160 119.070 0.021 0.000 2.538 227 H HA 0.302 4.858 4.556 0.000 0.000 0.239 227 H C -1.259 174.091 175.328 0.037 0.000 1.401 227 H CA -0.662 55.426 56.048 0.067 0.000 1.499 227 H CB 0.366 30.144 29.762 0.026 0.000 1.624 227 H HN 0.622 nan 8.280 nan 0.000 0.524 228 D N 2.213 122.699 120.400 0.145 0.000 2.280 228 D HA 0.153 4.793 4.640 0.000 0.000 0.236 228 D C 0.376 176.731 176.300 0.091 0.000 1.082 228 D CA -0.446 53.605 54.000 0.086 0.000 0.834 228 D CB 2.994 43.852 40.800 0.097 0.000 1.100 228 D HN 0.253 nan 8.370 nan 0.000 0.486 229 V N 1.931 121.811 119.914 -0.056 0.000 2.394 229 V HA 0.204 4.324 4.120 0.000 0.000 0.282 229 V C 0.234 176.436 176.094 0.180 0.000 1.031 229 V CA -0.460 61.810 62.300 -0.049 0.000 0.881 229 V CB 1.228 32.694 31.823 -0.596 0.000 0.982 229 V HN 0.331 nan 8.190 nan 0.000 0.451 230 L N 4.964 126.369 121.223 0.302 0.000 2.249 230 L HA 0.350 4.690 4.340 0.000 0.000 0.207 230 L C 1.214 178.365 176.870 0.467 0.000 1.090 230 L CA 1.501 56.559 54.840 0.363 0.000 0.802 230 L CB -0.562 41.638 42.059 0.233 0.000 0.947 230 L HN 1.081 nan 8.230 nan 0.000 0.453 231 S N -3.379 112.617 115.700 0.494 0.000 2.588 231 S HA 0.565 5.035 4.470 0.000 0.000 0.269 231 S C -1.969 173.042 174.600 0.685 0.000 1.157 231 S CA -0.799 57.653 58.200 0.419 0.000 0.824 231 S CB 1.984 65.349 63.200 0.275 0.000 1.126 231 S HN 0.080 nan 8.310 nan 0.000 0.464 232 W N 1.625 123.186 121.300 0.434 0.000 3.405 232 W HA 0.633 5.293 4.660 0.000 0.000 0.329 232 W C -2.713 174.037 176.519 0.385 0.000 1.142 232 W CA -1.319 56.373 57.345 0.579 0.000 1.235 232 W CB 1.087 31.079 29.460 0.887 0.000 1.341 232 W HN 0.868 nan 8.180 nan 0.000 0.481 233 Y N 7.621 128.086 120.300 0.276 0.000 2.409 233 Y HA 0.742 5.292 4.550 0.000 0.000 0.343 233 Y C -2.003 173.713 175.900 -0.307 0.000 0.973 233 Y CA -1.750 56.247 58.100 -0.171 0.000 1.064 233 Y CB 1.385 39.810 38.460 -0.059 0.000 1.207 233 Y HN 0.282 nan 8.280 nan 0.000 0.452 234 F N 4.297 123.173 119.950 -1.789 0.000 2.608 234 F HA 0.640 5.167 4.527 0.000 0.000 0.309 234 F C -1.443 173.471 175.800 -1.477 0.000 1.103 234 F CA -0.251 56.840 58.000 -1.515 0.000 0.954 234 F CB 2.177 40.158 39.000 -1.698 0.000 1.267 234 F HN 0.561 nan 8.300 nan 0.000 0.444 235 T N 3.350 116.920 114.554 -1.639 0.000 3.105 235 T HA 0.621 4.971 4.350 0.000 0.000 0.321 235 T C -1.611 172.558 174.700 -0.885 0.000 1.135 235 T CA -0.184 61.317 62.100 -0.999 0.000 1.053 235 T CB 0.987 69.502 68.868 -0.590 0.000 1.133 235 T HN 1.036 nan 8.240 nan 0.000 0.463 236 S N 3.888 119.315 115.700 -0.456 0.000 2.599 236 S HA 0.772 5.242 4.470 0.000 0.000 0.287 236 S C -1.201 173.368 174.600 -0.052 0.000 1.105 236 S CA -0.804 57.297 58.200 -0.164 0.000 0.899 236 S CB 2.102 65.322 63.200 0.034 0.000 1.100 236 S HN 0.858 nan 8.310 nan 0.000 0.482 237 N N 1.267 119.974 118.700 0.011 0.000 2.554 237 N HA 0.206 4.946 4.740 0.000 0.000 0.271 237 N C -1.880 173.651 175.510 0.036 0.000 1.081 237 N CA -0.403 52.653 53.050 0.011 0.000 0.994 237 N CB 1.449 39.928 38.487 -0.012 0.000 1.641 237 N HN 0.732 nan 8.380 nan 0.000 0.511 238 L N 2.814 124.054 121.223 0.028 0.000 2.325 238 L HA 0.474 4.814 4.340 0.000 0.000 0.284 238 L C 0.577 177.465 176.870 0.029 0.000 1.089 238 L CA 0.635 55.495 54.840 0.034 0.000 0.836 238 L CB 0.510 42.576 42.059 0.012 0.000 1.184 238 L HN 0.880 nan 8.230 nan 0.000 0.444 239 E N 0.000 120.221 120.200 0.036 0.000 2.725 239 E HA 0.000 4.350 4.350 0.000 0.000 0.291 239 E CA 0.000 nan 56.400 nan 0.000 0.976 239 E CB 0.000 nan 29.700 nan 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440