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_D 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 63.201 63.200 0.002 0.000 0.593 4 D N 0.859 121.255 120.400 -0.007 0.000 2.368 4 D HA 0.408 5.048 4.640 0.000 0.000 0.240 4 D C 0.165 176.464 176.300 -0.002 0.000 1.169 4 D CA 0.026 54.018 54.000 -0.014 0.000 0.906 4 D CB 0.453 41.230 40.800 -0.038 0.000 1.187 4 D HN 0.578 nan 8.370 nan 0.000 0.435 5 D N -0.599 119.803 120.400 0.004 0.000 2.104 5 D HA 0.004 4.644 4.640 0.000 0.000 0.194 5 D C -0.026 176.298 176.300 0.041 0.000 0.994 5 D CA 1.083 55.098 54.000 0.026 0.000 0.830 5 D CB 0.160 40.976 40.800 0.027 0.000 0.959 5 D HN 0.101 nan 8.370 nan 0.000 0.452 6 L N -1.418 119.818 121.223 0.021 0.000 2.466 6 L HA 0.565 4.905 4.340 0.000 0.000 0.258 6 L C -1.752 175.073 176.870 -0.076 0.000 0.973 6 L CA -0.500 54.362 54.840 0.037 0.000 0.826 6 L CB 2.528 44.669 42.059 0.136 0.000 1.372 6 L HN -0.226 nan 8.230 nan 0.000 0.409 7 S N 3.100 118.745 115.700 -0.090 0.000 2.599 7 S HA 0.680 5.151 4.470 0.000 0.000 0.269 7 S C -1.482 172.990 174.600 -0.212 0.000 1.135 7 S CA -0.508 57.536 58.200 -0.260 0.000 1.027 7 S CB 0.210 63.320 63.200 -0.150 0.000 1.129 7 S HN 0.672 nan 8.310 nan 0.000 0.458 8 F N 2.560 122.232 119.950 -0.465 0.000 2.603 8 F HA 0.903 5.430 4.527 0.000 0.000 0.317 8 F C -0.699 174.711 175.800 -0.650 0.000 1.066 8 F CA -1.038 56.619 58.000 -0.572 0.000 0.941 8 F CB 1.303 39.812 39.000 -0.820 0.000 1.291 8 F HN 0.497 nan 8.300 nan 0.000 0.472 9 N N 1.078 119.585 118.700 -0.322 0.000 2.369 9 N HA 0.578 5.318 4.740 0.000 0.000 0.287 9 N C -2.356 172.990 175.510 -0.273 0.000 1.067 9 N CA -0.471 52.444 53.050 -0.224 0.000 0.888 9 N CB 1.351 39.888 38.487 0.083 0.000 1.616 9 N HN 0.535 nan 8.380 nan 0.000 0.482 10 F N 1.734 121.749 119.950 0.108 0.000 2.445 10 F HA 0.386 4.913 4.527 0.000 0.000 0.348 10 F C 0.930 176.670 175.800 -0.100 0.000 1.125 10 F CA -1.017 56.939 58.000 -0.074 0.000 0.983 10 F CB 1.684 40.512 39.000 -0.287 0.000 1.198 10 F HN 0.472 nan 8.300 nan 0.000 0.436 11 D N 1.485 121.943 120.400 0.097 0.000 2.249 11 D HA -0.038 4.602 4.640 0.000 0.000 0.205 11 D C 0.907 177.222 176.300 0.025 0.000 0.962 11 D CA 1.171 55.211 54.000 0.067 0.000 0.860 11 D CB 0.629 41.467 40.800 0.063 0.000 0.955 11 D HN 0.368 nan 8.370 nan 0.000 0.505 12 K N -0.232 120.133 120.400 -0.058 0.000 2.578 12 K HA 0.262 4.582 4.320 0.000 0.000 0.287 12 K C -1.716 174.756 176.600 -0.213 0.000 1.010 12 K CA -0.634 55.627 56.287 -0.044 0.000 0.889 12 K CB 0.669 33.211 32.500 0.070 0.000 1.514 12 K HN -0.233 nan 8.250 nan 0.000 0.424 13 F N 0.035 120.061 119.950 0.127 0.000 2.541 13 F HA 0.590 5.117 4.527 0.000 0.000 0.331 13 F C 0.315 176.153 175.800 0.064 0.000 1.057 13 F CA -0.750 57.294 58.000 0.073 0.000 0.975 13 F CB 2.007 41.058 39.000 0.086 0.000 1.246 13 F HN 0.351 nan 8.300 nan 0.000 0.484 14 V N -0.755 119.303 119.914 0.240 0.000 2.680 14 V HA 0.636 4.756 4.120 0.000 0.000 0.309 14 V C -2.922 173.252 176.094 0.133 0.000 1.052 14 V CA -3.175 59.214 62.300 0.148 0.000 0.908 14 V CB 1.510 33.394 31.823 0.100 0.000 1.001 14 V HN 0.456 nan 8.190 nan 0.000 0.431 15 P HA 0.161 nan 4.420 nan 0.000 0.261 15 P C -0.178 177.132 177.300 0.016 0.000 1.183 15 P CA 0.795 63.903 63.100 0.014 0.000 0.761 15 P CB -0.266 31.436 31.700 0.003 0.000 0.785 16 N N 0.273 118.951 118.700 -0.037 0.000 2.727 16 N HA -0.233 4.507 4.740 0.000 0.000 0.251 16 N C -0.245 175.361 175.510 0.160 0.000 1.040 16 N CA 0.350 53.419 53.050 0.031 0.000 0.712 16 N CB -1.065 37.421 38.487 -0.002 0.000 0.912 16 N HN 0.575 nan 8.380 nan 0.000 0.545 17 Q N 0.914 120.881 119.800 0.277 0.000 2.271 17 Q HA 0.040 4.380 4.340 0.000 0.000 0.273 17 Q C 0.668 176.765 176.000 0.163 0.000 1.051 17 Q CA 0.187 56.107 55.803 0.195 0.000 0.901 17 Q CB 0.613 29.471 28.738 0.199 0.000 1.174 17 Q HN 0.297 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 -0.058 4.262 4.320 0.000 0.000 0.192 18 K C 0.356 176.931 176.600 -0.042 0.000 1.029 18 K CA 0.631 56.937 56.287 0.032 0.000 1.029 18 K CB 0.210 32.724 32.500 0.023 0.000 0.814 18 K HN 0.604 nan 8.250 nan 0.000 0.503 19 N N 0.231 118.893 118.700 -0.064 0.000 2.238 19 N HA 0.051 4.791 4.740 0.000 0.000 0.222 19 N C -0.447 174.941 175.510 -0.204 0.000 1.133 19 N CA -0.043 52.920 53.050 -0.144 0.000 0.854 19 N CB 0.471 38.937 38.487 -0.034 0.000 1.041 19 N HN -0.094 nan 8.380 nan 0.000 0.510 20 I N 1.220 121.648 120.570 -0.237 0.000 2.498 20 I HA 0.400 4.570 4.170 0.000 0.000 0.290 20 I C -0.342 175.425 176.117 -0.582 0.000 1.032 20 I CA -0.909 60.154 61.300 -0.394 0.000 1.073 20 I CB 2.093 39.755 38.000 -0.563 0.000 1.251 20 I HN -0.040 nan 8.210 nan 0.000 0.426 21 I N 5.966 126.256 120.570 -0.466 0.000 2.315 21 I HA 0.256 4.426 4.170 0.000 0.000 0.291 21 I C -0.689 175.191 176.117 -0.396 0.000 1.006 21 I CA -0.401 60.702 61.300 -0.328 0.000 1.265 21 I CB 0.665 38.561 38.000 -0.174 0.000 1.387 21 I HN 0.258 nan 8.210 nan 0.000 0.475 22 F N 5.180 125.123 119.950 -0.012 0.000 2.410 22 F HA 0.426 4.953 4.527 0.000 0.000 0.349 22 F C 0.395 176.191 175.800 -0.006 0.000 1.117 22 F CA -0.415 57.580 58.000 -0.008 0.000 1.104 22 F CB 0.877 39.868 39.000 -0.015 0.000 1.122 22 F HN 0.381 nan 8.300 nan 0.000 0.483 23 Q N 1.669 121.561 119.800 0.154 0.000 2.365 23 Q HA 0.630 4.970 4.340 0.000 0.000 0.269 23 Q C 0.505 176.554 176.000 0.082 0.000 1.061 23 Q CA -0.542 55.313 55.803 0.087 0.000 0.816 23 Q CB 2.481 31.245 28.738 0.044 0.000 1.325 23 Q HN 0.911 nan 8.270 nan 0.000 0.446 24 G N 2.221 111.053 108.800 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 -0.161 174.768 174.900 0.048 0.000 1.190 24 G CA 0.202 45.327 45.100 0.041 0.000 0.971 24 G HN 0.741 nan 8.290 nan 0.000 0.559 25 D N 1.921 122.350 120.400 0.047 0.000 2.328 25 D HA 0.438 5.078 4.640 0.000 0.000 0.221 25 D C 1.391 177.718 176.300 0.045 0.000 1.072 25 D CA 0.854 54.878 54.000 0.041 0.000 0.850 25 D CB -0.077 40.752 40.800 0.048 0.000 0.922 25 D HN 0.854 nan 8.370 nan 0.000 0.516 26 A N 1.050 123.919 122.820 0.082 0.000 2.462 26 A HA 0.455 4.775 4.320 0.000 0.000 0.243 26 A C 0.737 178.338 177.584 0.029 0.000 1.076 26 A CA 0.056 52.165 52.037 0.119 0.000 0.773 26 A CB 0.335 19.470 19.000 0.224 0.000 1.010 26 A HN 0.193 nan 8.150 nan 0.000 0.493 27 S N -0.227 115.430 115.700 -0.072 0.000 2.636 27 S HA 0.532 5.002 4.470 0.000 0.000 0.266 27 S C -1.067 173.399 174.600 -0.224 0.000 1.147 27 S CA -0.052 57.905 58.200 -0.405 0.000 0.815 27 S CB 0.903 63.921 63.200 -0.303 0.000 1.119 27 S HN 2.132 nan 8.310 nan 0.000 0.470 28 V N 2.051 121.805 119.914 -0.267 0.000 2.444 28 V HA 0.775 4.895 4.120 0.000 0.000 0.294 28 V C 0.280 176.345 176.094 -0.047 0.000 1.022 28 V CA 0.305 62.555 62.300 -0.083 0.000 0.850 28 V CB 1.015 32.858 31.823 0.033 0.000 0.992 28 V HN 1.596 nan 8.190 nan 0.000 0.426 29 S N 4.028 119.725 115.700 -0.004 0.000 2.587 29 S HA 0.068 4.538 4.470 0.000 0.000 0.260 29 S C 1.412 176.032 174.600 0.033 0.000 1.353 29 S CA 0.408 58.615 58.200 0.013 0.000 0.995 29 S CB 0.811 64.031 63.200 0.033 0.000 0.912 29 S HN 1.394 nan 8.310 nan 0.000 0.568 30 T N -2.196 112.375 114.554 0.028 0.000 3.007 30 T HA -0.062 4.288 4.350 0.000 0.000 0.270 30 T C 1.532 176.264 174.700 0.053 0.000 1.107 30 T CA 1.172 63.293 62.100 0.036 0.000 1.118 30 T CB -1.386 67.497 68.868 0.025 0.000 0.889 30 T HN 0.860 nan 8.240 nan 0.000 0.506 31 T N -1.247 113.343 114.554 0.061 0.000 3.148 31 T HA 0.429 4.779 4.350 0.000 0.000 0.253 31 T C 1.724 176.485 174.700 0.101 0.000 1.134 31 T CA 0.161 62.304 62.100 0.072 0.000 1.051 31 T CB -0.541 68.368 68.868 0.069 0.000 0.959 31 T HN 0.825 nan 8.240 nan 0.000 0.525 32 G N 0.789 109.660 108.800 0.119 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 0.048 175.112 174.900 0.273 0.000 1.022 32 G CA 0.098 45.307 45.100 0.182 0.000 0.741 32 G HN 1.371 nan 8.290 nan 0.000 0.508 33 V N -0.899 119.136 119.914 0.202 0.000 2.581 33 V HA 0.856 4.976 4.120 0.000 0.000 0.303 33 V C 0.313 176.434 176.094 0.045 0.000 1.041 33 V CA -1.363 61.057 62.300 0.201 0.000 0.907 33 V CB 1.799 33.708 31.823 0.144 0.000 0.994 33 V HN 0.947 nan 8.190 nan 0.000 0.442 34 L N 5.875 127.002 121.223 -0.160 0.000 2.342 34 L HA 0.448 4.788 4.340 0.000 0.000 0.285 34 L C 0.333 177.110 176.870 -0.156 0.000 1.095 34 L CA 0.599 55.223 54.840 -0.360 0.000 0.843 34 L CB 0.435 41.943 42.059 -0.919 0.000 1.201 34 L HN 0.837 nan 8.230 nan 0.000 0.445 35 Q N 4.313 124.077 119.800 -0.061 0.000 2.571 35 Q HA 0.105 4.445 4.340 0.000 0.000 0.222 35 Q C 1.236 177.249 176.000 0.021 0.000 1.167 35 Q CA -0.063 55.742 55.803 0.005 0.000 0.966 35 Q CB 1.322 30.080 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 -0.099 4.021 4.120 0.000 0.000 0.250 36 V C 0.664 176.803 176.094 0.075 0.000 1.061 36 V CA 1.555 63.879 62.300 0.040 0.000 1.064 36 V CB 0.357 32.185 31.823 0.009 0.000 0.670 36 V HN 0.506 nan 8.190 nan 0.000 0.461 37 T N 1.195 115.818 114.554 0.116 0.000 2.823 37 T HA 0.315 4.665 4.350 0.000 0.000 0.279 37 T C -0.414 174.378 174.700 0.153 0.000 0.998 37 T CA -0.530 61.661 62.100 0.151 0.000 0.994 37 T CB 1.373 70.414 68.868 0.289 0.000 0.960 37 T HN 0.569 nan 8.240 nan 0.000 0.448 38 K N 2.671 123.162 120.400 0.153 0.000 2.448 38 K HA 0.292 4.612 4.320 0.000 0.000 0.278 38 K C -0.403 176.361 176.600 0.273 0.000 1.009 38 K CA -0.285 56.096 56.287 0.157 0.000 0.995 38 K CB 0.295 32.866 32.500 0.119 0.000 0.917 38 K HN 0.406 nan 8.250 nan 0.000 0.481 39 V N 2.483 122.530 119.914 0.221 0.000 2.409 39 V HA 0.639 4.759 4.120 0.000 0.000 0.290 39 V C -1.026 175.114 176.094 0.076 0.000 1.017 39 V CA -0.011 62.459 62.300 0.284 0.000 0.841 39 V CB 1.169 33.184 31.823 0.321 0.000 1.003 39 V HN 0.913 nan 8.190 nan 0.000 0.426 40 S N 3.437 119.107 115.700 -0.051 0.000 2.656 40 S HA 0.819 5.289 4.470 0.000 0.000 0.273 40 S C 0.841 175.360 174.600 -0.135 0.000 1.168 40 S CA -0.162 57.996 58.200 -0.071 0.000 0.817 40 S CB 1.377 64.557 63.200 -0.033 0.000 1.146 40 S HN 1.566 nan 8.310 nan 0.000 0.475 41 K N 0.419 120.767 120.400 -0.088 0.000 1.976 41 K HA -0.042 4.278 4.320 0.000 0.000 0.233 41 K C -1.766 174.764 176.600 -0.117 0.000 1.012 41 K CA 2.134 58.369 56.287 -0.086 0.000 1.049 41 K CB -2.941 29.526 32.500 -0.055 0.000 0.722 41 K HN 0.756 nan 8.250 nan 0.000 0.465 42 P HA 0.244 nan 4.420 nan 0.000 0.287 42 P C -0.579 176.630 177.300 -0.151 0.000 1.294 42 P CA -0.126 62.910 63.100 -0.108 0.000 0.776 42 P CB 1.027 32.687 31.700 -0.067 0.000 0.889 43 T N 0.515 114.921 114.554 -0.246 0.000 2.908 43 T HA 0.218 4.568 4.350 0.000 0.000 0.301 43 T C 0.238 174.871 174.700 -0.110 0.000 1.019 43 T CA -0.059 61.828 62.100 -0.354 0.000 1.152 43 T CB 0.034 68.508 68.868 -0.656 0.000 0.966 43 T HN 0.349 nan 8.240 nan 0.000 0.540 44 T N 1.851 116.397 114.554 -0.013 0.000 2.916 44 T HA 0.474 4.824 4.350 0.000 0.000 0.292 44 T C 0.116 174.880 174.700 0.107 0.000 1.064 44 T CA -0.596 61.529 62.100 0.042 0.000 1.011 44 T CB 1.532 70.412 68.868 0.021 0.000 1.152 44 T HN 0.825 nan 8.240 nan 0.000 0.510 45 T N 2.681 117.275 114.554 0.067 0.000 2.946 45 T HA 0.440 4.790 4.350 0.000 0.000 0.311 45 T C -0.299 174.443 174.700 0.071 0.000 1.063 45 T CA 0.318 62.454 62.100 0.060 0.000 1.139 45 T CB 0.429 69.310 68.868 0.022 0.000 0.994 45 T HN 0.627 nan 8.240 nan 0.000 0.547 46 S N 1.836 117.580 115.700 0.073 0.000 2.547 46 S HA 0.714 5.184 4.470 0.000 0.000 0.270 46 S C -1.776 172.855 174.600 0.051 0.000 1.150 46 S CA -0.822 57.422 58.200 0.072 0.000 0.850 46 S CB 0.809 64.078 63.200 0.115 0.000 1.118 46 S HN 0.586 nan 8.310 nan 0.000 0.461 47 I N 2.015 122.609 120.570 0.040 0.000 2.644 47 I HA 0.673 4.843 4.170 0.000 0.000 0.291 47 I C 0.039 176.174 176.117 0.031 0.000 1.180 47 I CA -0.561 60.754 61.300 0.025 0.000 1.040 47 I CB 2.367 40.371 38.000 0.006 0.000 1.255 47 I HN 0.810 nan 8.210 nan 0.000 0.422 48 G N 5.052 113.871 108.800 0.032 0.000 2.720 48 G HA2 0.757 4.718 3.960 0.000 0.000 0.295 48 G HA3 0.757 4.718 3.960 0.000 0.000 0.295 48 G C -1.667 173.264 174.900 0.052 0.000 1.437 48 G CA -0.717 44.412 45.100 0.049 0.000 0.886 48 G HN 0.499 nan 8.290 nan 0.000 0.509 49 R N -0.581 119.965 120.500 0.076 0.000 2.740 49 R HA 0.791 5.131 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 55.171 56.100 0.105 0.000 0.900 49 R CB 2.643 32.999 30.300 0.094 0.000 1.223 49 R HN 0.893 nan 8.270 nan 0.000 0.466 50 A N 3.097 125.962 122.820 0.074 0.000 2.375 50 A HA 0.651 4.971 4.320 0.000 0.000 0.295 50 A C -1.020 176.510 177.584 -0.090 0.000 1.066 50 A CA -0.694 51.307 52.037 -0.059 0.000 0.722 50 A CB 1.018 19.984 19.000 -0.056 0.000 1.206 50 A HN 0.545 nan 8.150 nan 0.000 0.435 51 L N 1.351 122.496 121.223 -0.130 0.000 2.341 51 L HA 0.506 4.847 4.340 0.000 0.000 0.267 51 L C -0.433 176.435 176.870 -0.004 0.000 1.009 51 L CA -1.104 53.678 54.840 -0.096 0.000 0.819 51 L CB 1.492 43.479 42.059 -0.120 0.000 1.323 51 L HN 0.755 nan 8.230 nan 0.000 0.425 52 Y N 1.120 121.406 120.300 -0.023 0.000 2.425 52 Y HA 0.196 4.746 4.550 0.000 0.000 0.331 52 Y C 1.145 176.949 175.900 -0.161 0.000 1.157 52 Y CA -0.034 57.992 58.100 -0.124 0.000 1.372 52 Y CB 1.540 39.816 38.460 -0.307 0.000 1.253 52 Y HN 0.721 nan 8.280 nan 0.000 0.536 53 A N 5.027 127.418 122.820 -0.714 0.000 2.084 53 A HA 0.125 4.445 4.320 0.000 0.000 0.221 53 A C 1.044 178.312 177.584 -0.528 0.000 1.161 53 A CA 1.314 53.012 52.037 -0.566 0.000 0.653 53 A CB -0.890 17.826 19.000 -0.475 0.000 0.802 53 A HN 0.899 nan 8.150 nan 0.000 0.457 54 A N -0.235 122.140 122.820 -0.741 0.000 2.330 54 A HA 0.659 4.979 4.320 0.000 0.000 0.327 54 A C -2.754 174.811 177.584 -0.033 0.000 1.155 54 A CA -1.834 50.022 52.037 -0.302 0.000 0.803 54 A CB 0.589 19.463 19.000 -0.210 0.000 1.208 54 A HN 0.129 nan 8.150 nan 0.000 0.477 55 P HA 0.357 nan 4.420 nan 0.000 0.270 55 P C -0.845 176.662 177.300 0.345 0.000 1.223 55 P CA 0.203 63.406 63.100 0.173 0.000 0.785 55 P CB 0.460 32.263 31.700 0.171 0.000 0.923 56 I N 0.971 121.722 120.570 0.302 0.000 2.545 56 I HA 0.249 4.420 4.170 0.000 0.000 0.292 56 I C 0.230 176.293 176.117 -0.090 0.000 1.040 56 I CA -0.781 60.629 61.300 0.184 0.000 1.068 56 I CB 1.992 40.054 38.000 0.104 0.000 1.251 56 I HN 0.245 nan 8.210 nan 0.000 0.424 57 Q N 4.792 124.292 119.800 -0.500 0.000 2.361 57 Q HA 0.214 4.554 4.340 0.000 0.000 0.250 57 Q C 0.314 176.060 176.000 -0.423 0.000 1.023 57 Q CA -0.101 55.083 55.803 -1.031 0.000 0.915 57 Q CB 0.908 28.799 28.738 -1.411 0.000 1.238 57 Q HN 0.671 nan 8.270 nan 0.000 0.451 58 I N 5.700 126.095 120.570 -0.292 0.000 3.226 58 I HA 0.107 4.277 4.170 0.000 0.000 0.277 58 I C -0.573 175.640 176.117 0.159 0.000 1.243 58 I CA 0.451 61.746 61.300 -0.008 0.000 1.459 58 I CB 0.300 38.340 38.000 0.066 0.000 1.093 58 I HN 0.638 nan 8.210 nan 0.000 0.453 59 W N -0.808 120.384 121.300 -0.179 0.000 3.275 59 W HA 0.386 5.047 4.660 0.000 0.000 0.306 59 W C -1.890 174.540 176.519 -0.149 0.000 1.259 59 W CA -1.220 56.057 57.345 -0.112 0.000 1.194 59 W CB 0.256 29.686 29.460 -0.049 0.000 1.375 59 W HN -0.223 nan 8.180 nan 0.000 0.564 60 D N 1.393 121.865 120.400 0.119 0.000 2.303 60 D HA 0.319 4.959 4.640 0.000 0.000 0.236 60 D C 1.224 177.604 176.300 0.133 0.000 1.068 60 D CA -0.158 53.820 54.000 -0.035 0.000 0.830 60 D CB 2.157 42.956 40.800 -0.002 0.000 1.109 60 D HN 0.348 nan 8.370 nan 0.000 0.496 61 S N 3.171 118.841 115.700 -0.050 0.000 2.428 61 S HA -0.082 4.388 4.470 0.000 0.000 0.230 61 S C 1.976 176.648 174.600 0.121 0.000 1.014 61 S CA 0.297 58.580 58.200 0.138 0.000 0.957 61 S CB -0.272 62.923 63.200 -0.008 0.000 0.784 61 S HN 0.597 nan 8.310 nan 0.000 0.499 62 I N 2.655 123.261 120.570 0.059 0.000 2.110 62 I HA -0.154 4.016 4.170 0.000 0.000 0.236 62 I C 3.105 179.263 176.117 0.067 0.000 1.068 62 I CA 1.737 63.070 61.300 0.055 0.000 1.333 62 I CB -0.993 37.028 38.000 0.035 0.000 1.054 62 I HN 0.491 nan 8.210 nan 0.000 0.402 63 T N -1.867 112.727 114.554 0.067 0.000 3.023 63 T HA 0.178 4.528 4.350 0.000 0.000 0.266 63 T C 1.654 176.404 174.700 0.084 0.000 1.093 63 T CA 0.729 62.868 62.100 0.065 0.000 1.129 63 T CB 0.251 69.150 68.868 0.052 0.000 0.899 63 T HN 0.639 nan 8.240 nan 0.000 0.491 64 G N 1.437 110.316 108.800 0.132 0.000 2.217 64 G HA2 -0.259 3.701 3.960 0.000 0.000 0.246 64 G HA3 -0.259 3.701 3.960 0.000 0.000 0.246 64 G C 0.123 175.106 174.900 0.138 0.000 0.990 64 G CA 0.104 45.290 45.100 0.144 0.000 0.627 64 G HN 0.678 nan 8.290 nan 0.000 0.522 65 K N 0.264 120.738 120.400 0.124 0.000 2.469 65 K HA 0.394 4.714 4.320 0.000 0.000 0.274 65 K C 0.223 176.921 176.600 0.163 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 0.081 0.000 0.913 65 K HN 0.116 nan 8.250 nan 0.000 0.493 66 V N 1.614 121.609 119.914 0.135 0.000 2.769 66 V HA 0.447 4.567 4.120 0.000 0.000 0.312 66 V C -0.275 175.925 176.094 0.177 0.000 1.061 66 V CA -1.050 61.360 62.300 0.183 0.000 0.931 66 V CB 1.791 33.704 31.823 0.150 0.000 1.010 66 V HN 0.918 nan 8.190 nan 0.000 0.433 67 A N 2.625 125.577 122.820 0.220 0.000 2.316 67 A HA 0.740 5.060 4.320 0.000 0.000 0.284 67 A C 0.189 177.959 177.584 0.310 0.000 1.115 67 A CA -0.218 51.944 52.037 0.210 0.000 0.812 67 A CB 0.648 19.758 19.000 0.184 0.000 1.064 67 A HN 0.740 nan 8.150 nan 0.000 0.489 68 S N 0.388 116.208 115.700 0.201 0.000 2.525 68 S HA 0.776 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 58.015 58.200 0.146 0.000 1.072 68 S CB 0.606 63.797 63.200 -0.015 0.000 1.027 68 S HN 0.776 nan 8.310 nan 0.000 0.500 69 F N -0.126 119.859 119.950 0.059 0.000 2.643 69 F HA 0.955 5.482 4.527 0.000 0.000 0.314 69 F C -0.778 174.935 175.800 -0.144 0.000 1.096 69 F CA -1.382 56.527 58.000 -0.151 0.000 0.953 69 F CB 0.948 39.845 39.000 -0.171 0.000 1.345 69 F HN 0.624 nan 8.300 nan 0.000 0.468 70 A N 1.075 123.835 122.820 -0.100 0.000 2.520 70 A HA 0.776 5.096 4.320 0.000 0.000 0.298 70 A C -1.218 176.309 177.584 -0.095 0.000 1.051 70 A CA -0.556 51.438 52.037 -0.072 0.000 0.690 70 A CB 1.713 20.669 19.000 -0.072 0.000 1.281 70 A HN 1.133 nan 8.150 nan 0.000 0.402 71 T N -0.006 114.604 114.554 0.093 0.000 2.900 71 T HA 0.729 5.080 4.350 0.000 0.000 0.303 71 T C -1.162 173.693 174.700 0.257 0.000 1.142 71 T CA -0.145 62.072 62.100 0.195 0.000 1.007 71 T CB 1.504 70.588 68.868 0.360 0.000 1.156 71 T HN 1.422 nan 8.240 nan 0.000 0.490 72 S N 2.582 118.537 115.700 0.426 0.000 2.548 72 S HA 0.888 5.359 4.470 0.000 0.000 0.276 72 S C -1.604 173.318 174.600 0.537 0.000 1.129 72 S CA -0.686 57.691 58.200 0.296 0.000 0.931 72 S CB 0.438 63.773 63.200 0.225 0.000 1.068 72 S HN 0.674 nan 8.310 nan 0.000 0.480 73 F N 0.417 120.550 119.950 0.305 0.000 2.713 73 F HA 0.819 5.346 4.527 0.000 0.000 0.311 73 F C -0.900 175.031 175.800 0.218 0.000 1.141 73 F CA -0.875 57.323 58.000 0.330 0.000 0.939 73 F CB 1.149 40.373 39.000 0.372 0.000 1.325 73 F HN 0.316 nan 8.300 nan 0.000 0.453 74 S N 1.763 117.709 115.700 0.410 0.000 2.532 74 S HA 0.795 5.265 4.470 0.000 0.000 0.299 74 S C -1.259 173.556 174.600 0.358 0.000 1.105 74 S CA -0.620 57.722 58.200 0.238 0.000 1.018 74 S CB 1.301 64.581 63.200 0.134 0.000 1.021 74 S HN 0.745 nan 8.310 nan 0.000 0.483 75 F N 0.504 120.505 119.950 0.086 0.000 2.640 75 F HA 0.960 5.487 4.527 0.000 0.000 0.324 75 F C -1.330 174.534 175.800 0.106 0.000 1.077 75 F CA -1.252 56.792 58.000 0.074 0.000 0.965 75 F CB 0.831 39.850 39.000 0.032 0.000 1.351 75 F HN 0.278 nan 8.300 nan 0.000 0.487 76 V N 1.743 121.778 119.914 0.203 0.000 2.760 76 V HA 0.615 4.735 4.120 0.000 0.000 0.309 76 V C -1.209 175.059 176.094 0.289 0.000 1.077 76 V CA -0.823 61.560 62.300 0.139 0.000 0.910 76 V CB 1.934 33.823 31.823 0.111 0.000 1.008 76 V HN 0.791 nan 8.190 nan 0.000 0.424 77 V N 4.372 124.499 119.914 0.355 0.000 2.357 77 V HA 0.415 4.535 4.120 0.000 0.000 0.281 77 V C -0.170 176.145 176.094 0.368 0.000 1.015 77 V CA -0.700 61.815 62.300 0.359 0.000 0.827 77 V CB 1.481 33.647 31.823 0.571 0.000 1.018 77 V HN 0.827 nan 8.190 nan 0.000 0.432 78 K N 3.814 124.314 120.400 0.166 0.000 2.263 78 K HA 0.790 5.110 4.320 0.000 0.000 0.272 78 K C -0.136 176.543 176.600 0.131 0.000 1.033 78 K CA -0.293 56.093 56.287 0.164 0.000 0.884 78 K CB 1.427 33.991 32.500 0.107 0.000 1.107 78 K HN 0.733 nan 8.250 nan 0.000 0.460 79 A N 3.663 126.625 122.820 0.237 0.000 2.312 79 A HA 0.239 4.559 4.320 0.000 0.000 0.328 79 A C 0.155 177.851 177.584 0.188 0.000 1.158 79 A CA -0.649 51.499 52.037 0.185 0.000 0.821 79 A CB 0.752 19.907 19.000 0.257 0.000 1.170 79 A HN 0.887 nan 8.150 nan 0.000 0.490 80 D N 1.003 121.526 120.400 0.206 0.000 2.084 80 D HA -0.051 4.589 4.640 0.000 0.000 0.196 80 D C 0.942 177.318 176.300 0.127 0.000 0.985 80 D CA 1.484 55.589 54.000 0.174 0.000 0.826 80 D CB 0.095 41.011 40.800 0.193 0.000 0.978 80 D HN 0.612 nan 8.370 nan 0.000 0.456 81 K N 0.073 120.549 120.400 0.127 0.000 2.868 81 K HA 0.204 4.524 4.320 0.000 0.000 0.304 81 K C 1.464 178.142 176.600 0.130 0.000 1.007 81 K CA 0.085 56.434 56.287 0.103 0.000 1.123 81 K CB 0.199 32.752 32.500 0.088 0.000 1.408 81 K HN -0.039 nan 8.250 nan 0.000 0.522 82 S N -0.414 115.361 115.700 0.125 0.000 2.593 82 S HA 0.061 4.531 4.470 0.000 0.000 0.217 82 S C -0.367 174.392 174.600 0.265 0.000 0.966 82 S CA 0.197 58.495 58.200 0.163 0.000 0.914 82 S CB -0.005 63.262 63.200 0.111 0.000 0.776 82 S HN 0.465 nan 8.310 nan 0.000 0.523 83 D N -1.429 119.089 120.400 0.197 0.000 2.661 83 D HA 0.737 5.377 4.640 0.000 0.000 0.228 83 D C -0.344 175.985 176.300 0.048 0.000 1.210 83 D CA -0.181 53.894 54.000 0.126 0.000 0.826 83 D CB 1.961 42.814 40.800 0.089 0.000 1.542 83 D HN 0.298 nan 8.370 nan 0.000 0.447 84 G N -0.637 108.119 108.800 -0.073 0.000 2.727 84 G HA2 0.669 4.629 3.960 0.000 0.000 0.289 84 G HA3 0.669 4.629 3.960 0.000 0.000 0.289 84 G C -1.352 173.517 174.900 -0.052 0.000 1.418 84 G CA -0.572 44.486 45.100 -0.070 0.000 0.818 84 G HN 0.740 nan 8.290 nan 0.000 0.486 85 V N -2.779 117.128 119.914 -0.012 0.000 3.114 85 V HA 0.764 4.884 4.120 0.000 0.000 0.308 85 V C -0.428 175.765 176.094 0.165 0.000 1.168 85 V CA -0.678 61.657 62.300 0.059 0.000 1.015 85 V CB 2.089 33.853 31.823 -0.099 0.000 1.050 85 V HN 0.630 nan 8.190 nan 0.000 0.433 86 D N 0.429 120.976 120.400 0.245 0.000 2.454 86 D HA 0.561 5.201 4.640 0.000 0.000 0.219 86 D C 0.624 177.206 176.300 0.471 0.000 1.081 86 D CA 1.409 55.556 54.000 0.247 0.000 0.867 86 D CB 1.142 42.006 40.800 0.107 0.000 1.054 86 D HN 1.396 nan 8.370 nan 0.000 0.500 87 G N -0.165 108.904 108.800 0.449 0.000 2.369 87 G HA2 0.293 4.253 3.960 0.000 0.000 0.295 87 G HA3 0.293 4.253 3.960 0.000 0.000 0.295 87 G C -2.257 172.587 174.900 -0.094 0.000 1.298 87 G CA -0.805 44.537 45.100 0.404 0.000 0.940 87 G HN 0.173 nan 8.290 nan 0.000 0.536 88 L N -0.241 120.867 121.223 -0.193 0.000 2.376 88 L HA 1.033 5.373 4.340 0.000 0.000 0.258 88 L C -0.179 176.470 176.870 -0.369 0.000 1.013 88 L CA 0.051 54.721 54.840 -0.285 0.000 0.822 88 L CB 2.017 43.999 42.059 -0.128 0.000 1.388 88 L HN 2.259 nan 8.230 nan 0.000 0.413 89 A N 2.575 125.251 122.820 -0.241 0.000 2.520 89 A HA 0.697 5.017 4.320 0.000 0.000 0.298 89 A C -1.935 175.728 177.584 0.132 0.000 1.051 89 A CA -0.396 51.568 52.037 -0.122 0.000 0.690 89 A CB 1.028 19.820 19.000 -0.347 0.000 1.281 89 A HN 0.711 nan 8.150 nan 0.000 0.402 90 F N 2.900 122.867 119.950 0.029 0.000 2.443 90 F HA 0.821 5.348 4.527 0.000 0.000 0.335 90 F C -0.873 174.920 175.800 -0.012 0.000 1.104 90 F CA -1.238 56.653 58.000 -0.181 0.000 1.013 90 F CB 1.018 39.943 39.000 -0.124 0.000 1.136 90 F HN 0.658 nan 8.300 nan 0.000 0.470 91 F N 4.165 123.425 119.950 -1.150 0.000 2.662 91 F HA 0.809 5.336 4.527 0.000 0.000 0.312 91 F C -2.521 172.803 175.800 -0.794 0.000 1.113 91 F CA -1.730 55.822 58.000 -0.746 0.000 0.951 91 F CB 1.134 39.878 39.000 -0.426 0.000 1.344 91 F HN 0.259 nan 8.300 nan 0.000 0.462 92 L N 2.377 123.402 121.223 -0.330 0.000 2.349 92 L HA 0.910 5.250 4.340 0.000 0.000 0.278 92 L C -0.245 176.612 176.870 -0.023 0.000 0.996 92 L CA -0.460 54.202 54.840 -0.298 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 3.792 126.612 122.820 0.000 0.000 2.530 93 A HA 0.997 5.317 4.320 0.000 0.000 0.288 93 A C -2.867 174.730 177.584 0.023 0.000 1.172 93 A CA -1.862 50.212 52.037 0.063 0.000 0.733 93 A CB 1.384 20.483 19.000 0.165 0.000 1.320 93 A HN 0.425 nan 8.150 nan 0.000 0.419 94 P HA 0.260 nan 4.420 nan 0.000 0.267 94 P C -0.126 177.189 177.300 0.026 0.000 1.200 94 P CA 0.523 63.643 63.100 0.033 0.000 0.772 94 P CB 0.438 32.154 31.700 0.025 0.000 0.855 95 A N 3.762 126.609 122.820 0.044 0.000 2.580 95 A HA -0.062 4.258 4.320 0.000 0.000 0.244 95 A C 0.862 178.440 177.584 -0.010 0.000 1.045 95 A CA 0.278 52.332 52.037 0.028 0.000 0.761 95 A CB -1.075 17.958 19.000 0.054 0.000 0.962 95 A HN 0.762 nan 8.150 nan 0.000 0.512 96 N N 0.041 118.725 118.700 -0.027 0.000 2.725 96 N HA -0.179 4.561 4.740 0.000 0.000 0.249 96 N C 0.321 175.815 175.510 -0.026 0.000 1.103 96 N CA 1.245 54.272 53.050 -0.039 0.000 0.707 96 N CB -1.813 36.641 38.487 -0.056 0.000 1.043 96 N HN 1.174 nan 8.380 nan 0.000 0.553 97 S N -0.695 114.998 115.700 -0.011 0.000 2.579 97 S HA 0.273 4.743 4.470 0.000 0.000 0.275 97 S C 0.393 174.981 174.600 -0.021 0.000 1.345 97 S CA -0.267 57.923 58.200 -0.016 0.000 1.031 97 S CB 2.022 65.213 63.200 -0.015 0.000 0.892 97 S HN 0.147 nan 8.310 nan 0.000 0.529 98 Q N 0.755 120.533 119.800 -0.036 0.000 2.240 98 Q HA 0.471 4.811 4.340 0.000 0.000 0.260 98 Q C -0.099 175.862 176.000 -0.065 0.000 1.018 98 Q CA -0.786 54.994 55.803 -0.039 0.000 0.898 98 Q CB 1.488 30.206 28.738 -0.032 0.000 1.301 98 Q HN 0.792 nan 8.270 nan 0.000 0.469 99 I N 3.145 123.678 120.570 -0.062 0.000 2.662 99 I HA -0.002 4.168 4.170 0.000 0.000 0.285 99 I C -1.834 174.236 176.117 -0.077 0.000 1.161 99 I CA -1.277 59.971 61.300 -0.087 0.000 1.415 99 I CB 0.066 38.029 38.000 -0.061 0.000 1.385 99 I HN 0.178 nan 8.210 nan 0.000 0.552 100 P HA -0.046 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 0.037 63.093 63.100 -0.074 0.000 0.766 100 P CB 0.502 32.148 31.700 -0.090 0.000 0.820 101 S N 2.564 118.245 115.700 -0.032 0.000 2.533 101 S HA 0.363 4.833 4.470 0.000 0.000 0.282 101 S C 1.129 175.720 174.600 -0.014 0.000 1.304 101 S CA 0.690 58.877 58.200 -0.020 0.000 1.063 101 S CB -1.047 62.144 63.200 -0.015 0.000 0.881 101 S HN 0.903 nan 8.310 nan 0.000 0.493 102 G N 3.297 112.091 108.800 -0.010 0.000 2.256 102 G HA2 -0.212 3.748 3.960 0.000 0.000 0.272 102 G HA3 -0.212 3.748 3.960 0.000 0.000 0.272 102 G C 0.000 174.899 174.900 -0.003 0.000 1.076 102 G CA 0.377 45.475 45.100 -0.003 0.000 0.882 102 G HN 0.964 nan 8.290 nan 0.000 0.497 103 S N -0.766 114.927 115.700 -0.012 0.000 2.617 103 S HA 0.865 5.335 4.470 0.000 0.000 0.283 103 S C 0.629 175.223 174.600 -0.011 0.000 1.189 103 S CA 0.552 58.743 58.200 -0.016 0.000 1.036 103 S CB 1.314 64.488 63.200 -0.044 0.000 1.014 103 S HN 1.657 nan 8.310 nan 0.000 0.522 104 S N 2.189 117.883 115.700 -0.010 0.000 2.689 104 S HA 0.746 5.216 4.470 0.000 0.000 0.306 104 S C 1.077 175.648 174.600 -0.050 0.000 1.104 104 S CA -0.315 57.879 58.200 -0.009 0.000 0.973 104 S CB 1.096 64.314 63.200 0.029 0.000 1.121 104 S HN 0.959 nan 8.310 nan 0.000 0.523 105 A N 1.100 123.887 122.820 -0.055 0.000 1.933 105 A HA 0.144 4.464 4.320 0.000 0.000 0.218 105 A C 2.077 179.522 177.584 -0.233 0.000 1.175 105 A CA 1.746 53.731 52.037 -0.086 0.000 0.628 105 A CB -1.740 17.226 19.000 -0.056 0.000 0.814 105 A HN 1.270 nan 8.150 nan 0.000 0.444 106 G N -1.167 107.529 108.800 -0.172 0.000 2.498 106 G HA2 -0.071 3.889 3.960 0.000 0.000 0.219 106 G HA3 -0.071 3.889 3.960 0.000 0.000 0.219 106 G C 1.281 175.910 174.900 -0.452 0.000 1.119 106 G CA 0.964 45.946 45.100 -0.197 0.000 0.766 106 G HN 0.520 nan 8.290 nan 0.000 0.552 107 M N -0.645 118.738 119.600 -0.361 0.000 2.356 107 M HA 0.319 4.799 4.480 0.000 0.000 0.262 107 M C 0.098 176.309 176.300 -0.148 0.000 1.097 107 M CA -0.373 54.784 55.300 -0.239 0.000 0.991 107 M CB 0.531 33.113 32.600 -0.030 0.000 1.450 107 M HN 0.101 nan 8.290 nan 0.000 0.495 108 F N 0.935 120.894 119.950 0.016 0.000 3.100 108 F HA -0.249 4.278 4.527 0.000 0.000 0.284 108 F C 1.241 176.938 175.800 -0.171 0.000 0.875 108 F CA 0.965 58.918 58.000 -0.077 0.000 1.039 108 F CB -2.785 36.167 39.000 -0.079 0.000 1.111 108 F HN 0.525 nan 8.300 nan 0.000 0.575 109 G N -0.445 108.326 108.800 -0.047 0.000 2.198 109 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 109 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 109 G C 0.701 175.433 174.900 -0.279 0.000 1.025 109 G CA 0.433 45.457 45.100 -0.127 0.000 0.769 109 G HN 0.607 nan 8.290 nan 0.000 0.507 110 L N -2.450 118.561 121.223 -0.353 0.000 2.717 110 L HA 0.484 4.824 4.340 0.000 0.000 0.239 110 L C 0.445 176.772 176.870 -0.905 0.000 1.086 110 L CA 0.090 54.487 54.840 -0.738 0.000 0.897 110 L CB 0.300 41.782 42.059 -0.961 0.000 1.214 110 L HN 0.146 nan 8.230 nan 0.000 0.508 111 F N -1.812 118.046 119.950 -0.153 0.000 2.563 111 F HA 0.349 4.876 4.527 0.000 0.000 0.316 111 F C 1.163 176.891 175.800 -0.120 0.000 1.076 111 F CA -0.461 57.454 58.000 -0.142 0.000 0.921 111 F CB 1.830 40.722 39.000 -0.180 0.000 1.209 111 F HN -0.410 nan 8.300 nan 0.000 0.462 112 S N -0.022 115.735 115.700 0.095 0.000 2.425 112 S HA 0.047 4.517 4.470 0.000 0.000 0.225 112 S C 0.600 175.214 174.600 0.024 0.000 1.024 112 S CA 0.942 59.161 58.200 0.033 0.000 0.951 112 S CB -0.014 63.197 63.200 0.018 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 0.458 4.928 4.470 0.000 0.000 0.314 113 S C 0.185 174.686 174.600 -0.165 0.000 1.177 113 S CA 0.031 58.206 58.200 -0.043 0.000 0.859 113 S CB 1.250 64.431 63.200 -0.032 0.000 1.265 113 S HN 0.181 nan 8.310 nan 0.000 0.584 114 S N -0.462 115.124 115.700 -0.190 0.000 2.568 114 S HA 0.328 4.798 4.470 0.000 0.000 0.232 114 S C -0.358 174.085 174.600 -0.263 0.000 0.975 114 S CA -0.529 57.460 58.200 -0.352 0.000 0.949 114 S CB -0.544 62.521 63.200 -0.225 0.000 0.829 114 S HN 0.585 nan 8.310 nan 0.000 0.479 115 D N 2.159 122.450 120.400 -0.182 0.000 2.414 115 D HA 0.212 4.852 4.640 0.000 0.000 0.251 115 D C -0.114 176.081 176.300 -0.175 0.000 1.252 115 D CA -0.141 53.781 54.000 -0.130 0.000 0.999 115 D CB 0.937 41.695 40.800 -0.070 0.000 1.093 115 D HN 0.217 nan 8.370 nan 0.000 0.515 116 S N -0.425 115.206 115.700 -0.115 0.000 2.383 116 S HA 0.106 4.576 4.470 0.000 0.000 0.227 116 S C -0.309 174.263 174.600 -0.048 0.000 1.261 116 S CA -0.634 57.502 58.200 -0.106 0.000 1.262 116 S CB -0.446 62.701 63.200 -0.087 0.000 0.992 116 S HN 0.140 nan 8.310 nan 0.000 0.491 117 K N 1.052 121.435 120.400 -0.029 0.000 2.412 117 K HA 0.091 4.411 4.320 0.000 0.000 0.281 117 K C 1.204 177.818 176.600 0.024 0.000 1.027 117 K CA -0.115 56.174 56.287 0.004 0.000 0.989 117 K CB 0.773 33.282 32.500 0.016 0.000 0.935 117 K HN 0.295 nan 8.250 nan 0.000 0.475 118 S N 1.845 117.558 115.700 0.020 0.000 2.423 118 S HA -0.119 4.351 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 1.692 59.909 58.200 0.028 0.000 0.965 118 S CB -0.035 63.178 63.200 0.021 0.000 0.785 118 S HN 0.717 nan 8.310 nan 0.000 0.495 119 S N 0.621 116.344 115.700 0.037 0.000 2.522 119 S HA 0.068 4.538 4.470 0.000 0.000 0.227 119 S C 1.338 175.963 174.600 0.042 0.000 0.986 119 S CA 0.705 58.928 58.200 0.038 0.000 0.929 119 S CB -0.743 62.474 63.200 0.028 0.000 0.769 119 S HN 0.660 nan 8.310 nan 0.000 0.529 120 N N 1.709 120.445 118.700 0.060 0.000 2.149 120 N HA -0.097 4.643 4.740 0.000 0.000 0.188 120 N C -0.150 175.385 175.510 0.041 0.000 1.019 120 N CA 0.955 54.047 53.050 0.070 0.000 0.857 120 N CB -0.353 38.245 38.487 0.186 0.000 0.997 120 N HN 0.442 nan 8.380 nan 0.000 0.426 121 Q N -0.167 119.670 119.800 0.061 0.000 2.443 121 Q HA -0.185 4.155 4.340 0.000 0.000 0.337 121 Q C -1.223 174.801 176.000 0.040 0.000 1.401 121 Q CA 0.452 56.289 55.803 0.057 0.000 0.943 121 Q CB -1.548 27.224 28.738 0.057 0.000 1.177 121 Q HN 0.512 nan 8.270 nan 0.000 0.394 122 I N 0.903 121.507 120.570 0.057 0.000 2.533 122 I HA 0.520 4.690 4.170 0.000 0.000 0.290 122 I C -0.130 176.042 176.117 0.092 0.000 1.056 122 I CA -0.921 60.398 61.300 0.031 0.000 1.057 122 I CB 1.870 39.794 38.000 -0.127 0.000 1.240 122 I HN 0.114 nan 8.210 nan 0.000 0.423 123 I N 5.205 125.818 120.570 0.073 0.000 2.466 123 I HA 0.725 4.895 4.170 0.000 0.000 0.289 123 I C -0.377 175.800 176.117 0.101 0.000 1.026 123 I CA -0.375 60.981 61.300 0.093 0.000 1.078 123 I CB 2.009 40.052 38.000 0.071 0.000 1.249 123 I HN 0.632 nan 8.210 nan 0.000 0.429 124 A N 5.483 128.381 122.820 0.130 0.000 2.572 124 A HA 0.805 5.125 4.320 0.000 0.000 0.295 124 A C -1.479 176.173 177.584 0.113 0.000 1.072 124 A CA -0.511 51.601 52.037 0.125 0.000 0.691 124 A CB 2.009 21.072 19.000 0.105 0.000 1.291 124 A HN 0.342 nan 8.150 nan 0.000 0.404 125 V N 2.561 122.542 119.914 0.112 0.000 2.334 125 V HA 0.399 4.519 4.120 0.000 0.000 0.281 125 V C -0.041 175.893 176.094 -0.267 0.000 1.016 125 V CA -0.319 61.962 62.300 -0.032 0.000 0.832 125 V CB 0.964 32.833 31.823 0.076 0.000 0.999 125 V HN 0.995 nan 8.190 nan 0.000 0.439 126 E N 4.118 124.098 120.200 -0.367 0.000 2.214 126 E HA 0.642 4.992 4.350 0.000 0.000 0.274 126 E C -1.476 174.649 176.600 -0.791 0.000 0.977 126 E CA -0.715 55.392 56.400 -0.490 0.000 0.827 126 E CB 1.600 31.172 29.700 -0.213 0.000 1.130 126 E HN 0.424 nan 8.360 nan 0.000 0.394 127 F N 1.372 121.107 119.950 -0.359 0.000 2.453 127 F HA 0.213 4.740 4.527 0.000 0.000 0.358 127 F C -0.253 175.506 175.800 -0.069 0.000 1.129 127 F CA -0.957 56.760 58.000 -0.471 0.000 1.200 127 F CB 0.966 39.485 39.000 -0.801 0.000 1.431 127 F HN 0.428 nan 8.300 nan 0.000 0.503 128 D N 1.466 121.922 120.400 0.094 0.000 2.339 128 D HA 0.082 4.723 4.640 0.000 0.000 0.256 128 D C 1.244 177.747 176.300 0.338 0.000 1.214 128 D CA 0.313 54.434 54.000 0.202 0.000 0.877 128 D CB 1.373 42.010 40.800 -0.273 0.000 1.111 128 D HN 0.553 nan 8.370 nan 0.000 0.478 129 T N 0.983 115.776 114.554 0.399 0.000 3.037 129 T HA 0.011 4.361 4.350 0.000 0.000 0.252 129 T C 0.644 175.519 174.700 0.291 0.000 1.073 129 T CA 0.033 62.263 62.100 0.218 0.000 1.091 129 T CB -0.020 68.835 68.868 -0.022 0.000 0.935 129 T HN 0.337 nan 8.240 nan 0.000 0.488 130 Y N 2.109 122.539 120.300 0.217 0.000 2.352 130 Y HA 0.495 5.045 4.550 0.000 0.000 0.339 130 Y C -0.523 175.516 175.900 0.232 0.000 0.992 130 Y CA -2.617 55.549 58.100 0.110 0.000 1.100 130 Y CB 1.235 39.700 38.460 0.009 0.000 1.192 130 Y HN 0.205 nan 8.280 nan 0.000 0.458 131 F N 2.155 121.698 119.950 -0.678 0.000 2.859 131 F HA 0.535 5.062 4.527 0.000 0.000 0.324 131 F C 0.527 175.907 175.800 -0.700 0.000 1.158 131 F CA -0.993 56.704 58.000 -0.504 0.000 1.147 131 F CB -0.389 38.503 39.000 -0.179 0.000 1.137 131 F HN 0.620 nan 8.300 nan 0.000 0.516 132 G N 1.809 109.653 108.800 -1.592 0.000 2.202 132 G HA2 0.021 3.981 3.960 0.000 0.000 0.251 132 G HA3 0.021 3.981 3.960 0.000 0.000 0.251 132 G C 0.728 175.409 174.900 -0.365 0.000 1.219 132 G CA -0.169 44.436 45.100 -0.825 0.000 0.943 132 G HN 0.340 nan 8.290 nan 0.000 0.465 133 K N 2.344 122.611 120.400 -0.221 0.000 2.209 133 K HA -0.048 4.272 4.320 0.000 0.000 0.204 133 K C 2.690 179.206 176.600 -0.140 0.000 1.048 133 K CA 1.568 57.752 56.287 -0.172 0.000 0.940 133 K CB -0.044 32.390 32.500 -0.109 0.000 0.729 133 K HN 0.557 nan 8.250 nan 0.000 0.451 134 A N -0.600 122.189 122.820 -0.052 0.000 1.877 134 A HA -0.162 4.158 4.320 0.000 0.000 0.216 134 A C 1.691 179.148 177.584 -0.212 0.000 1.186 134 A CA 1.541 53.534 52.037 -0.074 0.000 0.620 134 A CB -0.585 18.461 19.000 0.077 0.000 0.822 134 A HN 0.371 nan 8.150 nan 0.000 0.443 135 Y N -1.343 118.921 120.300 -0.059 0.000 2.479 135 Y HA 0.204 4.754 4.550 0.000 0.000 0.283 135 Y C 0.895 176.626 175.900 -0.281 0.000 1.109 135 Y CA 0.427 58.492 58.100 -0.059 0.000 1.239 135 Y CB 0.223 38.722 38.460 0.065 0.000 1.108 135 Y HN 0.272 nan 8.280 nan 0.000 0.548 136 N N 2.041 120.549 118.700 -0.320 0.000 2.886 136 N HA 0.130 4.870 4.740 0.000 0.000 0.285 136 N C -2.267 172.587 175.510 -1.094 0.000 1.706 136 N CA -1.076 51.302 53.050 -1.119 0.000 0.904 136 N CB 0.865 38.972 38.487 -0.633 0.000 1.224 136 N HN 0.075 nan 8.380 nan 0.000 0.488 137 P HA -0.140 nan 4.420 nan 0.000 0.223 137 P C 0.832 177.973 177.300 -0.266 0.000 1.144 137 P CA 0.977 63.841 63.100 -0.392 0.000 0.783 137 P CB -0.061 31.521 31.700 -0.198 0.000 0.771 138 W N -0.080 121.204 121.300 -0.026 0.000 2.518 138 W HA 0.200 4.860 4.660 0.000 0.000 0.273 138 W C 0.204 176.679 176.519 -0.073 0.000 1.247 138 W CA -0.244 57.073 57.345 -0.047 0.000 1.288 138 W CB -1.595 27.837 29.460 -0.048 0.000 1.107 138 W HN -0.255 nan 8.180 nan 0.000 0.586 139 D N 3.156 123.434 120.400 -0.203 0.000 2.362 139 D HA 0.095 4.735 4.640 0.000 0.000 0.242 139 D C -1.606 174.533 176.300 -0.269 0.000 1.132 139 D CA -1.320 52.601 54.000 -0.131 0.000 0.907 139 D CB 0.694 41.477 40.800 -0.030 0.000 1.195 139 D HN -0.067 nan 8.370 nan 0.000 0.429 140 P HA 0.122 nan 4.420 nan 0.000 0.279 140 P C -0.333 176.540 177.300 -0.712 0.000 1.282 140 P CA -0.380 62.319 63.100 -0.668 0.000 0.788 140 P CB 0.914 31.980 31.700 -1.057 0.000 1.139 141 D N -0.064 119.908 120.400 -0.713 0.000 2.870 141 D HA 0.224 4.864 4.640 0.000 0.000 0.241 141 D C -0.244 175.604 176.300 -0.754 0.000 1.234 141 D CA 0.574 54.316 54.000 -0.430 0.000 0.844 141 D CB -0.621 40.144 40.800 -0.058 0.000 1.051 141 D HN 0.280 nan 8.370 nan 0.000 0.469 142 F N -2.389 116.918 119.950 -1.071 0.000 2.799 142 F HA 0.329 4.856 4.527 0.000 0.000 0.316 142 F C -0.710 174.746 175.800 -0.572 0.000 1.155 142 F CA -1.600 55.764 58.000 -1.059 0.000 0.916 142 F CB 0.574 39.366 39.000 -0.347 0.000 1.294 142 F HN -0.451 nan 8.300 nan 0.000 0.447 143 K N 2.431 122.850 120.400 0.032 0.000 2.412 143 K HA 0.273 4.593 4.320 0.000 0.000 0.281 143 K C -0.480 176.496 176.600 0.627 0.000 1.027 143 K CA -0.049 56.436 56.287 0.329 0.000 0.989 143 K CB 0.063 32.684 32.500 0.202 0.000 0.935 143 K HN 0.814 nan 8.250 nan 0.000 0.475 144 H N 0.839 120.260 119.070 0.586 0.000 2.941 144 H HA 0.500 5.056 4.556 0.000 0.000 0.344 144 H C -0.792 174.795 175.328 0.431 0.000 1.235 144 H CA -1.102 55.287 56.048 0.568 0.000 1.149 144 H CB 1.055 31.059 29.762 0.403 0.000 1.885 144 H HN 0.323 nan 8.280 nan 0.000 0.558 145 I N 0.781 121.554 120.570 0.338 0.000 2.406 145 I HA 0.505 4.675 4.170 0.000 0.000 0.290 145 I C 0.065 176.240 176.117 0.096 0.000 0.999 145 I CA -0.554 60.732 61.300 -0.024 0.000 1.124 145 I CB 1.954 39.918 38.000 -0.060 0.000 1.289 145 I HN 0.779 nan 8.210 nan 0.000 0.441 146 G N 6.768 115.576 108.800 0.014 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 -0.942 173.975 174.900 0.028 0.000 1.314 146 G CA -0.445 44.721 45.100 0.109 0.000 0.975 146 G HN 0.311 nan 8.290 nan 0.000 0.485 147 I N 2.278 122.883 120.570 0.058 0.000 2.297 147 I HA 0.254 4.424 4.170 0.000 0.000 0.291 147 I C -0.791 175.371 176.117 0.076 0.000 1.033 147 I CA -0.843 60.496 61.300 0.064 0.000 1.253 147 I CB 0.933 38.977 38.000 0.074 0.000 1.396 147 I HN 0.271 nan 8.210 nan 0.000 0.476 148 D N 6.197 126.653 120.400 0.092 0.000 2.193 148 D HA 0.416 5.056 4.640 0.000 0.000 0.244 148 D C -0.274 176.095 176.300 0.115 0.000 1.064 148 D CA -0.182 53.878 54.000 0.099 0.000 0.845 148 D CB 2.688 43.586 40.800 0.164 0.000 1.148 148 D HN 0.096 nan 8.370 nan 0.000 0.464 149 V N 3.199 123.159 119.914 0.075 0.000 2.357 149 V HA 0.233 4.353 4.120 0.000 0.000 0.281 149 V C 0.495 176.629 176.094 0.066 0.000 1.015 149 V CA -0.767 61.581 62.300 0.080 0.000 0.827 149 V CB 0.373 32.227 31.823 0.052 0.000 1.018 149 V HN 0.721 nan 8.190 nan 0.000 0.432 150 N N 1.617 120.409 118.700 0.153 0.000 2.863 150 N HA -0.193 4.547 4.740 0.000 0.000 0.245 150 N C 0.153 175.656 175.510 -0.012 0.000 1.001 150 N CA 1.195 54.347 53.050 0.170 0.000 0.901 150 N CB -0.325 38.207 38.487 0.076 0.000 1.124 150 N HN 0.716 nan 8.380 nan 0.000 0.582 151 S N -1.100 114.421 115.700 -0.298 0.000 2.537 151 S HA 0.449 4.919 4.470 0.000 0.000 0.271 151 S C 0.103 174.119 174.600 -0.972 0.000 1.148 151 S CA -0.775 56.951 58.200 -0.789 0.000 0.868 151 S CB 1.449 64.412 63.200 -0.394 0.000 1.115 151 S HN 0.157 nan 8.310 nan 0.000 0.461 152 I N 2.997 122.796 120.570 -1.284 0.000 3.001 152 I HA 0.252 4.422 4.170 0.000 0.000 0.268 152 I C 0.948 176.707 176.117 -0.598 0.000 1.267 152 I CA 0.996 61.764 61.300 -0.886 0.000 1.472 152 I CB -0.307 37.036 38.000 -1.094 0.000 1.089 152 I HN 0.603 nan 8.210 nan 0.000 0.468 153 K N 1.244 121.349 120.400 -0.491 0.000 2.231 153 K HA 0.225 4.545 4.320 0.000 0.000 0.275 153 K C -0.080 176.470 176.600 -0.085 0.000 1.105 153 K CA -0.196 55.985 56.287 -0.176 0.000 0.931 153 K CB 0.281 32.717 32.500 -0.107 0.000 1.296 153 K HN 0.141 nan 8.250 nan 0.000 0.446 154 S N 4.079 119.783 115.700 0.007 0.000 2.558 154 S HA -0.045 4.425 4.470 0.000 0.000 0.291 154 S C 1.550 176.165 174.600 0.025 0.000 1.306 154 S CA -0.320 57.904 58.200 0.040 0.000 1.056 154 S CB 0.290 63.553 63.200 0.104 0.000 0.836 154 S HN 0.731 nan 8.310 nan 0.000 0.504 155 I N -1.292 119.295 120.570 0.028 0.000 2.928 155 I HA 0.290 4.460 4.170 0.000 0.000 0.266 155 I C 0.627 176.766 176.117 0.038 0.000 1.234 155 I CA 0.732 62.048 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 0.404 nan 8.210 nan 0.000 0.455 156 K N 1.320 121.752 120.400 0.053 0.000 2.570 156 K HA 0.377 4.697 4.320 0.000 0.000 0.256 156 K C -0.869 175.785 176.600 0.089 0.000 0.939 156 K CA -0.275 56.050 56.287 0.064 0.000 0.833 156 K CB 1.774 34.311 32.500 0.061 0.000 1.318 156 K HN 0.281 nan 8.250 nan 0.000 0.433 157 T N -1.086 113.534 114.554 0.111 0.000 2.864 157 T HA 0.773 5.123 4.350 0.000 0.000 0.289 157 T C -1.171 173.659 174.700 0.215 0.000 1.082 157 T CA -0.793 61.412 62.100 0.175 0.000 1.009 157 T CB 1.826 70.787 68.868 0.154 0.000 1.234 157 T HN 0.339 nan 8.240 nan 0.000 0.526 158 V N 0.091 120.185 119.914 0.300 0.000 3.077 158 V HA 0.592 4.712 4.120 0.000 0.000 0.299 158 V C -0.952 175.349 176.094 0.345 0.000 1.276 158 V CA -1.157 61.294 62.300 0.252 0.000 0.993 158 V CB 2.164 34.087 31.823 0.166 0.000 1.076 158 V HN 1.247 nan 8.190 nan 0.000 0.434 159 K N 4.334 124.791 120.400 0.094 0.000 2.451 159 K HA 0.095 4.415 4.320 0.000 0.000 0.280 159 K C -1.130 175.657 176.600 0.311 0.000 1.020 159 K CA -0.112 56.178 56.287 0.004 0.000 1.008 159 K CB 0.405 32.610 32.500 -0.493 0.000 0.917 159 K HN 0.638 nan 8.250 nan 0.000 0.478 160 W N 6.257 127.704 121.300 0.245 0.000 2.294 160 W HA 0.237 4.897 4.660 0.000 0.000 0.314 160 W C -0.989 175.716 176.519 0.311 0.000 1.044 160 W CA -1.223 56.307 57.345 0.308 0.000 1.284 160 W CB 0.704 30.398 29.460 0.390 0.000 1.231 160 W HN 0.601 nan 8.180 nan 0.000 0.419 161 D N 6.123 126.725 120.400 0.336 0.000 2.801 161 D HA -0.077 4.563 4.640 0.000 0.000 0.232 161 D C 0.060 176.330 176.300 -0.050 0.000 1.128 161 D CA -0.032 54.030 54.000 0.104 0.000 1.003 161 D CB -0.502 40.368 40.800 0.118 0.000 1.110 161 D HN 0.468 nan 8.370 nan 0.000 0.477 162 W N 2.598 123.504 121.300 -0.657 0.000 2.343 162 W HA -0.059 4.601 4.660 0.000 0.000 0.337 162 W C -0.101 176.125 176.519 -0.488 0.000 1.320 162 W CA -0.187 56.670 57.345 -0.814 0.000 1.290 162 W CB 0.530 29.231 29.460 -1.264 0.000 1.206 162 W HN -0.042 nan 8.180 nan 0.000 0.565 163 R N 5.887 125.632 120.500 -1.258 0.000 2.360 163 R HA 0.124 4.464 4.340 0.000 0.000 0.318 163 R C -0.700 174.722 176.300 -1.464 0.000 0.950 163 R CA -1.217 54.096 56.100 -1.311 0.000 0.837 163 R CB 0.925 30.468 30.300 -1.263 0.000 1.165 163 R HN 0.696 nan 8.270 nan 0.000 0.458 164 N N 0.459 118.215 118.700 -1.573 0.000 2.411 164 N HA 0.026 4.766 4.740 0.000 0.000 0.265 164 N C 1.081 176.349 175.510 -0.404 0.000 1.266 164 N CA 1.308 53.751 53.050 -1.012 0.000 0.889 164 N CB 0.381 38.454 38.487 -0.690 0.000 1.069 164 N HN 0.778 nan 8.380 nan 0.000 0.476 165 G N 1.728 110.445 108.800 -0.138 0.000 2.220 165 G HA2 -0.266 3.694 3.960 0.000 0.000 0.269 165 G HA3 -0.266 3.694 3.960 0.000 0.000 0.269 165 G C -0.114 174.754 174.900 -0.053 0.000 0.977 165 G CA 0.170 45.243 45.100 -0.046 0.000 0.634 165 G HN 0.588 nan 8.290 nan 0.000 0.539 166 E N 0.024 120.155 120.200 -0.115 0.000 2.313 166 E HA 0.501 4.851 4.350 0.000 0.000 0.272 166 E C 0.531 177.190 176.600 0.098 0.000 1.038 166 E CA -0.623 55.754 56.400 -0.040 0.000 0.863 166 E CB 1.781 31.383 29.700 -0.163 0.000 1.060 166 E HN 0.143 nan 8.360 nan 0.000 0.402 167 V N 1.715 121.679 119.914 0.083 0.000 2.488 167 V HA 0.335 4.455 4.120 0.000 0.000 0.277 167 V C 0.268 176.325 176.094 -0.062 0.000 1.046 167 V CA -0.339 61.967 62.300 0.010 0.000 0.986 167 V CB 0.909 32.738 31.823 0.010 0.000 0.989 167 V HN 0.693 nan 8.190 nan 0.000 0.475 168 A N 4.299 126.886 122.820 -0.388 0.000 2.330 168 A HA 0.686 5.006 4.320 0.000 0.000 0.327 168 A C -0.654 176.658 177.584 -0.453 0.000 1.155 168 A CA -0.715 50.877 52.037 -0.741 0.000 0.803 168 A CB 0.674 18.921 19.000 -1.256 0.000 1.208 168 A HN 0.749 nan 8.150 nan 0.000 0.477 169 D N 1.458 121.655 120.400 -0.338 0.000 2.233 169 D HA 0.509 5.149 4.640 0.000 0.000 0.240 169 D C -0.596 175.550 176.300 -0.256 0.000 1.074 169 D CA 0.123 53.995 54.000 -0.213 0.000 0.838 169 D CB 1.822 42.543 40.800 -0.132 0.000 1.124 169 D HN 0.171 nan 8.370 nan 0.000 0.475 170 V N 2.036 121.736 119.914 -0.358 0.000 2.680 170 V HA 0.523 4.643 4.120 0.000 0.000 0.309 170 V C -0.129 175.738 176.094 -0.379 0.000 1.052 170 V CA -0.829 61.214 62.300 -0.429 0.000 0.908 170 V CB 2.423 33.777 31.823 -0.782 0.000 1.001 170 V HN 0.254 nan 8.190 nan 0.000 0.431 171 V N 5.517 125.316 119.914 -0.192 0.000 2.525 171 V HA 0.544 4.664 4.120 0.000 0.000 0.299 171 V C -0.592 175.478 176.094 -0.040 0.000 1.034 171 V CA -0.274 61.971 62.300 -0.093 0.000 0.863 171 V CB 1.789 33.580 31.823 -0.054 0.000 0.999 171 V HN 0.701 nan 8.190 nan 0.000 0.423 172 I N 4.521 125.091 120.570 0.000 0.000 2.433 172 I HA 0.667 4.837 4.170 0.000 0.000 0.292 172 I C 0.004 176.126 176.117 0.009 0.000 1.001 172 I CA -0.300 61.027 61.300 0.045 0.000 1.119 172 I CB 2.467 40.539 38.000 0.120 0.000 1.289 172 I HN 0.727 nan 8.210 nan 0.000 0.438 173 T N 2.147 116.667 114.554 -0.057 0.000 2.893 173 T HA 0.515 4.865 4.350 0.000 0.000 0.293 173 T C -1.228 173.320 174.700 -0.253 0.000 1.027 173 T CA -0.774 61.222 62.100 -0.173 0.000 0.988 173 T CB 1.754 70.544 68.868 -0.131 0.000 1.043 173 T HN 0.409 nan 8.240 nan 0.000 0.461 174 Y N 2.248 122.153 120.300 -0.658 0.000 2.338 174 Y HA 0.586 5.136 4.550 0.000 0.000 0.333 174 Y C -0.459 175.211 175.900 -0.384 0.000 0.968 174 Y CA -1.168 56.569 58.100 -0.606 0.000 1.123 174 Y CB 1.532 39.346 38.460 -1.077 0.000 1.165 174 Y HN 0.729 nan 8.280 nan 0.000 0.452 175 R N 5.238 125.243 120.500 -0.825 0.000 2.272 175 R HA 0.523 4.863 4.340 0.000 0.000 0.323 175 R C 0.783 176.649 176.300 -0.722 0.000 1.002 175 R CA 0.041 55.803 56.100 -0.564 0.000 0.900 175 R CB 1.386 31.481 30.300 -0.343 0.000 1.151 175 R HN 0.909 nan 8.270 nan 0.000 0.507 176 A N 6.178 128.707 122.820 -0.484 0.000 1.884 176 A HA -0.150 4.170 4.320 0.000 0.000 0.219 176 A C -0.307 177.171 177.584 -0.176 0.000 1.197 176 A CA 1.375 53.273 52.037 -0.231 0.000 0.637 176 A CB -1.209 17.813 19.000 0.036 0.000 0.827 176 A HN 0.545 nan 8.150 nan 0.000 0.450 177 P HA -0.164 nan 4.420 nan 0.000 0.216 177 P C 1.190 178.422 177.300 -0.113 0.000 1.150 177 P CA 2.265 65.304 63.100 -0.100 0.000 0.843 177 P CB -0.516 31.133 31.700 -0.085 0.000 0.787 178 T N -5.153 109.301 114.554 -0.166 0.000 3.054 178 T HA 0.247 4.597 4.350 0.000 0.000 0.255 178 T C 0.712 175.316 174.700 -0.160 0.000 1.035 178 T CA -0.446 61.570 62.100 -0.141 0.000 0.941 178 T CB -0.568 68.223 68.868 -0.129 0.000 1.026 178 T HN 0.056 nan 8.240 nan 0.000 0.533 179 K N 0.705 120.962 120.400 -0.239 0.000 3.016 179 K HA -0.151 4.169 4.320 0.000 0.000 0.262 179 K C -0.086 176.416 176.600 -0.164 0.000 1.043 179 K CA 0.588 56.767 56.287 -0.181 0.000 0.761 179 K CB -2.057 30.445 32.500 0.002 0.000 1.230 179 K HN 0.463 nan 8.250 nan 0.000 0.485 180 S N 0.957 116.459 115.700 -0.330 0.000 2.422 180 S HA 0.466 4.936 4.470 0.000 0.000 0.308 180 S C -0.655 173.858 174.600 -0.146 0.000 1.097 180 S CA -0.946 57.149 58.200 -0.176 0.000 1.099 180 S CB 0.736 63.843 63.200 -0.156 0.000 0.976 180 S HN 0.300 nan 8.310 nan 0.000 0.471 181 L N 6.057 127.315 121.223 0.058 0.000 2.280 181 L HA 0.610 4.950 4.340 0.000 0.000 0.287 181 L C -0.443 176.463 176.870 0.059 0.000 1.023 181 L CA 0.351 55.274 54.840 0.137 0.000 0.819 181 L CB 1.457 43.666 42.059 0.250 0.000 1.212 181 L HN 0.611 nan 8.230 nan 0.000 0.420 182 T N 4.424 118.991 114.554 0.022 0.000 2.824 182 T HA 0.608 4.958 4.350 0.000 0.000 0.282 182 T C -0.776 173.944 174.700 0.034 0.000 0.993 182 T CA -0.435 61.676 62.100 0.017 0.000 0.967 182 T CB 1.653 70.512 68.868 -0.014 0.000 0.960 182 T HN 0.288 nan 8.240 nan 0.000 0.441 183 V N 2.226 122.168 119.914 0.047 0.000 2.417 183 V HA 0.438 4.558 4.120 0.000 0.000 0.291 183 V C -0.197 175.927 176.094 0.050 0.000 1.024 183 V CA -0.785 61.552 62.300 0.061 0.000 0.861 183 V CB 1.479 33.343 31.823 0.068 0.000 0.985 183 V HN 1.056 nan 8.190 nan 0.000 0.436 184 C N 7.202 126.521 119.300 0.032 0.000 2.335 184 C HA 0.675 5.135 4.460 0.000 0.000 0.318 184 C C -0.337 174.652 174.990 -0.002 0.000 1.150 184 C CA -0.574 58.452 59.018 0.014 0.000 1.466 184 C CB -0.404 27.329 27.740 -0.012 0.000 2.024 184 C HN 0.905 nan 8.230 nan 0.000 0.429 185 L N 6.130 127.370 121.223 0.029 0.000 2.329 185 L HA 0.891 5.231 4.340 0.000 0.000 0.279 185 L C -0.150 176.697 176.870 -0.038 0.000 1.014 185 L CA 0.395 55.225 54.840 -0.017 0.000 0.814 185 L CB 1.761 43.855 42.059 0.059 0.000 1.257 185 L HN 0.746 nan 8.230 nan 0.000 0.424 186 S N 2.242 117.853 115.700 -0.149 0.000 2.556 186 S HA 0.532 5.002 4.470 0.000 0.000 0.271 186 S C -1.490 172.967 174.600 -0.239 0.000 1.135 186 S CA -0.678 57.460 58.200 -0.104 0.000 0.858 186 S CB 1.278 64.457 63.200 -0.036 0.000 1.114 186 S HN 0.463 nan 8.310 nan 0.000 0.468 187 Y N 2.530 122.833 120.300 0.005 0.000 2.478 187 Y HA 0.420 4.970 4.550 0.000 0.000 0.329 187 Y C -1.601 174.282 175.900 -0.029 0.000 0.967 187 Y CA -1.976 56.109 58.100 -0.026 0.000 1.255 187 Y CB 1.660 40.102 38.460 -0.029 0.000 1.103 187 Y HN 0.538 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 1.494 64.622 63.100 0.046 0.000 0.813 188 P CB 0.409 32.120 31.700 0.019 0.000 0.778 189 S N 1.063 116.802 115.700 0.064 0.000 2.365 189 S HA -0.173 4.297 4.470 0.000 0.000 0.225 189 S C 1.291 175.891 174.600 0.001 0.000 1.039 189 S CA 2.048 60.260 58.200 0.021 0.000 1.033 189 S CB -0.824 62.374 63.200 -0.003 0.000 0.887 189 S HN 0.425 nan 8.310 nan 0.000 0.447 190 D N -1.735 118.672 120.400 0.011 0.000 2.539 190 D HA 0.331 4.971 4.640 0.000 0.000 0.232 190 D C 0.928 177.239 176.300 0.019 0.000 1.256 190 D CA 0.421 54.416 54.000 -0.007 0.000 0.810 190 D CB -0.339 40.429 40.800 -0.053 0.000 1.090 190 D HN 0.384 nan 8.370 nan 0.000 0.519 191 G N 0.103 108.934 108.800 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 0.354 175.303 174.900 0.082 0.000 0.981 191 G CA 0.405 45.539 45.100 0.056 0.000 0.670 191 G HN 0.433 nan 8.290 nan 0.000 0.528 192 T N 1.455 116.085 114.554 0.127 0.000 2.888 192 T HA 0.515 4.865 4.350 0.000 0.000 0.301 192 T C 0.332 175.161 174.700 0.216 0.000 1.001 192 T CA 0.964 63.164 62.100 0.167 0.000 1.147 192 T CB 1.190 70.169 68.868 0.185 0.000 0.931 192 T HN 0.463 nan 8.240 nan 0.000 0.541 193 S N 3.670 119.469 115.700 0.165 0.000 2.541 193 S HA 0.586 5.056 4.470 0.000 0.000 0.280 193 S C -0.800 173.892 174.600 0.154 0.000 1.112 193 S CA -1.102 57.181 58.200 0.139 0.000 0.925 193 S CB 1.409 64.657 63.200 0.080 0.000 1.067 193 S HN 0.625 nan 8.310 nan 0.000 0.479 194 N N 1.434 120.235 118.700 0.168 0.000 2.225 194 N HA 0.653 5.394 4.740 0.000 0.000 0.298 194 N C -1.313 174.272 175.510 0.126 0.000 1.076 194 N CA -0.462 52.694 53.050 0.177 0.000 0.792 194 N CB 2.387 41.047 38.487 0.289 0.000 1.498 194 N HN 0.681 nan 8.380 nan 0.000 0.474 195 I N 0.984 121.616 120.570 0.102 0.000 2.894 195 I HA 0.608 4.778 4.170 0.000 0.000 0.302 195 I C -1.738 174.422 176.117 0.072 0.000 1.188 195 I CA -0.898 60.446 61.300 0.075 0.000 1.014 195 I CB 2.169 40.199 38.000 0.050 0.000 1.242 195 I HN 0.469 nan 8.210 nan 0.000 0.430 196 I N 4.442 125.049 120.570 0.061 0.000 2.787 196 I HA 0.560 4.730 4.170 0.000 0.000 0.294 196 I C -1.499 174.646 176.117 0.047 0.000 1.365 196 I CA 0.279 61.614 61.300 0.058 0.000 1.029 196 I CB 2.444 40.485 38.000 0.069 0.000 1.313 196 I HN 0.559 nan 8.210 nan 0.000 0.431 197 T N 5.776 120.355 114.554 0.042 0.000 2.912 197 T HA 0.982 5.332 4.350 0.000 0.000 0.299 197 T C -1.085 173.639 174.700 0.041 0.000 1.052 197 T CA -0.385 61.736 62.100 0.035 0.000 0.996 197 T CB 1.700 70.577 68.868 0.016 0.000 1.070 197 T HN 0.891 nan 8.240 nan 0.000 0.465 198 A N 1.414 124.264 122.820 0.049 0.000 2.594 198 A HA 0.834 5.154 4.320 0.000 0.000 0.291 198 A C -0.666 176.955 177.584 0.062 0.000 1.105 198 A CA -0.767 51.302 52.037 0.054 0.000 0.694 198 A CB 1.648 20.687 19.000 0.065 0.000 1.291 198 A HN 0.614 nan 8.150 nan 0.000 0.410 199 S N -0.164 115.569 115.700 0.055 0.000 2.480 199 S HA 0.633 5.103 4.470 0.000 0.000 0.286 199 S C -0.723 173.932 174.600 0.092 0.000 1.180 199 S CA -0.314 57.923 58.200 0.062 0.000 1.075 199 S CB 0.815 64.034 63.200 0.032 0.000 0.996 199 S HN 0.833 nan 8.310 nan 0.000 0.487 200 V N 3.261 123.269 119.914 0.156 0.000 2.668 200 V HA 0.328 4.448 4.120 0.000 0.000 0.304 200 V C -1.002 175.204 176.094 0.187 0.000 1.071 200 V CA -0.951 61.440 62.300 0.151 0.000 0.894 200 V CB 2.226 34.140 31.823 0.152 0.000 1.008 200 V HN 0.754 nan 8.190 nan 0.000 0.425 201 D N 3.698 124.148 120.400 0.083 0.000 2.443 201 D HA 0.395 5.035 4.640 0.000 0.000 0.221 201 D C 1.070 177.352 176.300 -0.030 0.000 1.097 201 D CA -0.212 53.817 54.000 0.049 0.000 0.865 201 D CB 1.223 42.013 40.800 -0.016 0.000 1.034 201 D HN 0.441 nan 8.370 nan 0.000 0.511 202 L N 3.125 124.322 121.223 -0.044 0.000 2.043 202 L HA -0.175 4.166 4.340 0.000 0.000 0.212 202 L C 2.408 179.146 176.870 -0.220 0.000 1.075 202 L CA 1.010 55.781 54.840 -0.115 0.000 0.752 202 L CB -0.314 41.669 42.059 -0.127 0.000 0.891 202 L HN 0.428 nan 8.230 nan 0.000 0.432 203 K N 0.411 120.552 120.400 -0.433 0.000 2.152 203 K HA -0.193 4.127 4.320 0.000 0.000 0.206 203 K C 2.026 178.242 176.600 -0.639 0.000 1.048 203 K CA 1.395 57.069 56.287 -1.021 0.000 0.933 203 K CB 0.000 31.941 32.500 -0.932 0.000 0.721 203 K HN 0.316 nan 8.250 nan 0.000 0.447 204 A N 0.145 122.779 122.820 -0.311 0.000 2.021 204 A HA 0.002 4.322 4.320 0.000 0.000 0.216 204 A C 1.773 179.312 177.584 -0.075 0.000 1.163 204 A CA 0.816 52.752 52.037 -0.167 0.000 0.676 204 A CB -0.033 18.904 19.000 -0.105 0.000 0.818 204 A HN 0.228 nan 8.150 nan 0.000 0.453 205 I N -0.727 119.812 120.570 -0.052 0.000 2.729 205 I HA 0.171 4.341 4.170 0.000 0.000 0.256 205 I C 0.677 176.833 176.117 0.065 0.000 1.115 205 I CA 0.579 61.887 61.300 0.012 0.000 1.446 205 I CB -0.082 37.929 38.000 0.018 0.000 1.176 205 I HN 0.118 nan 8.210 nan 0.000 0.446 206 L N 1.767 123.049 121.223 0.098 0.000 2.387 206 L HA 0.408 4.748 4.340 0.000 0.000 0.266 206 L C -2.163 174.945 176.870 0.397 0.000 1.059 206 L CA -1.873 53.080 54.840 0.189 0.000 0.801 206 L CB 0.443 42.597 42.059 0.159 0.000 1.223 206 L HN -0.088 nan 8.230 nan 0.000 0.456 207 P HA 0.138 nan 4.420 nan 0.000 0.279 207 P C -0.171 177.141 177.300 0.020 0.000 1.282 207 P CA -0.405 62.836 63.100 0.236 0.000 0.788 207 P CB 0.920 32.688 31.700 0.113 0.000 1.139 208 E N -0.593 119.312 120.200 -0.493 0.000 2.077 208 E HA -0.138 4.212 4.350 0.000 0.000 0.193 208 E C -0.091 176.108 176.600 -0.668 0.000 0.989 208 E CA 1.454 57.248 56.400 -1.010 0.000 0.800 208 E CB -0.097 29.006 29.700 -0.996 0.000 0.746 208 E HN 0.462 nan 8.360 nan 0.000 0.452 209 W N 1.134 122.312 121.300 -0.203 0.000 2.376 209 W HA 0.336 4.997 4.660 0.000 0.000 0.312 209 W C -0.288 176.186 176.519 -0.075 0.000 1.060 209 W CA -0.758 56.517 57.345 -0.116 0.000 1.221 209 W CB 1.143 30.539 29.460 -0.108 0.000 1.281 209 W HN -0.225 nan 8.180 nan 0.000 0.456 210 V N 0.101 120.084 119.914 0.116 0.000 3.126 210 V HA 0.807 4.927 4.120 0.000 0.000 0.314 210 V C -0.400 175.700 176.094 0.009 0.000 1.138 210 V CA -1.103 61.221 62.300 0.040 0.000 1.034 210 V CB 1.857 33.663 31.823 -0.028 0.000 1.075 210 V HN 0.297 nan 8.190 nan 0.000 0.442 211 S N 0.719 116.381 115.700 -0.064 0.000 2.503 211 S HA 0.833 5.303 4.470 0.000 0.000 0.301 211 S C -0.419 173.993 174.600 -0.313 0.000 1.087 211 S CA -0.355 57.770 58.200 -0.124 0.000 1.042 211 S CB 1.581 64.725 63.200 -0.093 0.000 1.043 211 S HN 1.577 nan 8.310 nan 0.000 0.489 212 V N 0.314 120.002 119.914 -0.377 0.000 2.815 212 V HA 1.115 5.235 4.120 0.000 0.000 0.314 212 V C 0.254 175.940 176.094 -0.680 0.000 1.064 212 V CA -0.178 61.720 62.300 -0.670 0.000 0.952 212 V CB 1.054 32.517 31.823 -0.601 0.000 1.020 212 V HN 1.074 nan 8.190 nan 0.000 0.439 213 G N 1.783 109.782 108.800 -1.336 0.000 2.335 213 G HA2 0.542 4.502 3.960 0.000 0.000 0.291 213 G HA3 0.542 4.502 3.960 0.000 0.000 0.291 213 G C -1.974 172.030 174.900 -1.494 0.000 1.261 213 G CA -0.723 43.647 45.100 -1.218 0.000 0.871 213 G HN 0.757 nan 8.290 nan 0.000 0.491 214 F N 0.837 120.500 119.950 -0.479 0.000 2.561 214 F HA 0.823 5.350 4.527 0.000 0.000 0.321 214 F C 0.679 176.538 175.800 0.099 0.000 1.065 214 F CA -0.311 57.560 58.000 -0.215 0.000 0.934 214 F CB 2.692 41.466 39.000 -0.376 0.000 1.215 214 F HN 0.703 nan 8.300 nan 0.000 0.471 215 S N 0.267 116.120 115.700 0.254 0.000 2.579 215 S HA 0.990 5.460 4.470 0.000 0.000 0.272 215 S C -0.834 173.761 174.600 -0.008 0.000 1.141 215 S CA -0.525 57.728 58.200 0.089 0.000 0.843 215 S CB 2.021 65.156 63.200 -0.108 0.000 1.122 215 S HN 1.285 nan 8.310 nan 0.000 0.468 216 G N -0.922 107.874 108.800 -0.007 0.000 2.576 216 G HA2 0.750 4.710 3.960 0.000 0.000 0.290 216 G HA3 0.750 4.710 3.960 0.000 0.000 0.290 216 G C -0.644 174.241 174.900 -0.025 0.000 1.442 216 G CA -0.213 44.841 45.100 -0.076 0.000 0.792 216 G HN 1.471 nan 8.290 nan 0.000 0.491 217 G N -1.863 106.896 108.800 -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 -1.872 173.033 174.900 0.008 0.000 1.423 217 G CA -0.480 44.615 45.100 -0.009 0.000 0.843 217 G HN 1.264 nan 8.290 nan 0.000 0.486 218 V N 1.374 121.319 119.914 0.052 0.000 2.398 218 V HA 0.476 4.596 4.120 0.000 0.000 0.282 218 V C 1.156 177.256 176.094 0.010 0.000 1.014 218 V CA 0.292 62.635 62.300 0.073 0.000 0.838 218 V CB 1.064 32.962 31.823 0.125 0.000 1.018 218 V HN 1.106 nan 8.190 nan 0.000 0.432 219 G N 3.325 112.086 108.800 -0.064 0.000 2.448 219 G HA2 -0.088 3.872 3.960 0.000 0.000 0.218 219 G HA3 -0.088 3.872 3.960 0.000 0.000 0.218 219 G C 0.561 175.379 174.900 -0.136 0.000 1.135 219 G CA 0.277 45.303 45.100 -0.123 0.000 0.784 219 G HN 0.606 nan 8.290 nan 0.000 0.543 220 N N -0.653 117.970 118.700 -0.130 0.000 2.519 220 N HA 0.402 5.142 4.740 0.000 0.000 0.286 220 N C 1.082 176.586 175.510 -0.011 0.000 1.079 220 N CA -0.070 52.915 53.050 -0.109 0.000 0.878 220 N CB 1.610 39.975 38.487 -0.204 0.000 1.375 220 N HN -0.052 nan 8.380 nan 0.000 0.514 221 A N 3.090 125.925 122.820 0.025 0.000 2.076 221 A HA -0.103 4.217 4.320 0.000 0.000 0.220 221 A C 1.975 179.607 177.584 0.079 0.000 1.160 221 A CA 1.911 53.998 52.037 0.084 0.000 0.653 221 A CB -0.377 18.646 19.000 0.039 0.000 0.801 221 A HN 0.750 nan 8.150 nan 0.000 0.455 222 A N -0.431 122.406 122.820 0.029 0.000 2.014 222 A HA -0.010 4.310 4.320 0.000 0.000 0.218 222 A C 1.277 178.893 177.584 0.053 0.000 1.163 222 A CA 1.030 53.082 52.037 0.025 0.000 0.652 222 A CB -0.126 18.869 19.000 -0.008 0.000 0.808 222 A HN 0.575 nan 8.150 nan 0.000 0.449 223 E N -0.682 119.547 120.200 0.048 0.000 2.947 223 E HA 0.245 4.595 4.350 0.000 0.000 0.229 223 E C -0.905 175.753 176.600 0.096 0.000 1.158 223 E CA -0.668 55.763 56.400 0.052 0.000 1.441 223 E CB 0.047 29.739 29.700 -0.014 0.000 1.414 223 E HN 0.518 nan 8.360 nan 0.000 0.432 224 F N 3.070 123.021 119.950 0.002 0.000 2.553 224 F HA 0.020 4.547 4.527 0.000 0.000 0.356 224 F C 0.531 176.344 175.800 0.021 0.000 1.142 224 F CA 0.329 58.339 58.000 0.017 0.000 1.322 224 F CB 0.505 39.514 39.000 0.017 0.000 1.126 224 F HN 0.145 nan 8.300 nan 0.000 0.599 225 E N 2.085 121.691 120.200 -0.991 0.000 2.388 225 E HA 0.358 4.708 4.350 0.000 0.000 0.280 225 E C -1.633 174.302 176.600 -1.108 0.000 1.019 225 E CA -1.001 54.948 56.400 -0.752 0.000 0.806 225 E CB 1.303 30.782 29.700 -0.369 0.000 1.246 225 E HN 0.586 nan 8.360 nan 0.000 0.443 226 T N -0.689 113.474 114.554 -0.653 0.000 2.902 226 T HA 0.408 4.758 4.350 0.000 0.000 0.280 226 T C -0.183 174.177 174.700 -0.567 0.000 0.992 226 T CA -0.616 61.215 62.100 -0.449 0.000 1.015 226 T CB 0.795 69.608 68.868 -0.091 0.000 1.044 226 T HN 0.556 nan 8.240 nan 0.000 0.520 227 H N 1.064 120.147 119.070 0.022 0.000 2.538 227 H HA 0.304 4.860 4.556 0.000 0.000 0.239 227 H C -1.265 174.085 175.328 0.036 0.000 1.401 227 H CA -0.660 55.428 56.048 0.067 0.000 1.499 227 H CB 0.368 30.145 29.762 0.026 0.000 1.624 227 H HN 0.622 nan 8.280 nan 0.000 0.524 228 D N 2.206 122.693 120.400 0.145 0.000 2.233 228 D HA 0.156 4.796 4.640 0.000 0.000 0.240 228 D C 0.368 176.722 176.300 0.091 0.000 1.074 228 D CA -0.449 53.603 54.000 0.086 0.000 0.838 228 D CB 3.008 43.867 40.800 0.098 0.000 1.124 228 D HN 0.252 nan 8.370 nan 0.000 0.475 229 V N 1.927 121.807 119.914 -0.056 0.000 2.394 229 V HA 0.207 4.327 4.120 0.000 0.000 0.282 229 V C 0.221 176.423 176.094 0.180 0.000 1.031 229 V CA -0.462 61.809 62.300 -0.049 0.000 0.881 229 V CB 1.243 32.711 31.823 -0.593 0.000 0.982 229 V HN 0.331 nan 8.190 nan 0.000 0.451 230 L N 4.954 126.358 121.223 0.303 0.000 2.249 230 L HA 0.353 4.693 4.340 0.000 0.000 0.207 230 L C 1.211 178.362 176.870 0.469 0.000 1.090 230 L CA 1.499 56.557 54.840 0.364 0.000 0.802 230 L CB -0.559 41.641 42.059 0.235 0.000 0.947 230 L HN 1.081 nan 8.230 nan 0.000 0.453 231 S N -3.368 112.630 115.700 0.497 0.000 2.588 231 S HA 0.565 5.035 4.470 0.000 0.000 0.269 231 S C -1.968 173.044 174.600 0.688 0.000 1.157 231 S CA -0.798 57.656 58.200 0.422 0.000 0.824 231 S CB 1.985 65.351 63.200 0.277 0.000 1.126 231 S HN 0.080 nan 8.310 nan 0.000 0.464 232 W N 1.642 123.205 121.300 0.439 0.000 3.405 232 W HA 0.635 5.295 4.660 0.000 0.000 0.329 232 W C -2.711 174.041 176.519 0.388 0.000 1.142 232 W CA -1.318 56.377 57.345 0.583 0.000 1.235 232 W CB 1.094 31.089 29.460 0.893 0.000 1.341 232 W HN 0.868 nan 8.180 nan 0.000 0.481 233 Y N 7.618 128.084 120.300 0.276 0.000 2.409 233 Y HA 0.742 5.292 4.550 0.000 0.000 0.343 233 Y C -2.004 173.710 175.900 -0.310 0.000 0.973 233 Y CA -1.756 56.240 58.100 -0.172 0.000 1.064 233 Y CB 1.385 39.810 38.460 -0.059 0.000 1.207 233 Y HN 0.283 nan 8.280 nan 0.000 0.452 234 F N 4.283 123.156 119.950 -1.794 0.000 2.608 234 F HA 0.641 5.168 4.527 0.000 0.000 0.309 234 F C -1.442 173.468 175.800 -1.483 0.000 1.103 234 F CA -0.252 56.834 58.000 -1.523 0.000 0.954 234 F CB 2.181 40.156 39.000 -1.708 0.000 1.267 234 F HN 0.561 nan 8.300 nan 0.000 0.444 235 T N 3.340 116.906 114.554 -1.646 0.000 3.105 235 T HA 0.619 4.969 4.350 0.000 0.000 0.321 235 T C -1.615 172.549 174.700 -0.893 0.000 1.135 235 T CA -0.188 61.310 62.100 -1.003 0.000 1.053 235 T CB 0.984 69.496 68.868 -0.593 0.000 1.133 235 T HN 1.036 nan 8.240 nan 0.000 0.463 236 S N 3.893 119.316 115.700 -0.461 0.000 2.599 236 S HA 0.772 5.242 4.470 0.000 0.000 0.287 236 S C -1.199 173.369 174.600 -0.053 0.000 1.105 236 S CA -0.802 57.298 58.200 -0.166 0.000 0.899 236 S CB 2.100 65.321 63.200 0.035 0.000 1.100 236 S HN 0.857 nan 8.310 nan 0.000 0.482 237 N N 1.297 120.004 118.700 0.010 0.000 2.493 237 N HA 0.212 4.952 4.740 0.000 0.000 0.279 237 N C -1.875 173.655 175.510 0.035 0.000 1.082 237 N CA -0.402 52.654 53.050 0.010 0.000 0.963 237 N CB 1.453 39.932 38.487 -0.013 0.000 1.627 237 N HN 0.730 nan 8.380 nan 0.000 0.499 238 L N 2.746 123.985 121.223 0.027 0.000 2.315 238 L HA 0.494 4.834 4.340 0.000 0.000 0.283 238 L C 0.598 177.485 176.870 0.029 0.000 1.089 238 L CA 0.628 55.488 54.840 0.034 0.000 0.833 238 L CB 0.661 42.727 42.059 0.011 0.000 1.170 238 L HN 0.884 nan 8.230 nan 0.000 0.442 239 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