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 1qot_1_B 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 0.000 174.598 174.600 -0.003 0.000 1.055 3 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 3 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 4 D N 1.048 121.441 120.400 -0.010 0.000 2.357 4 D HA 0.272 4.912 4.640 -0.000 0.000 0.242 4 D C -0.065 176.231 176.300 -0.006 0.000 1.153 4 D CA -0.131 53.859 54.000 -0.017 0.000 0.918 4 D CB 0.793 41.568 40.800 -0.041 0.000 1.181 4 D HN 0.539 nan 8.370 nan 0.000 0.435 5 D N -0.650 119.750 120.400 -0.000 0.000 2.158 5 D HA -0.055 4.585 4.640 -0.000 0.000 0.197 5 D C 0.195 176.515 176.300 0.035 0.000 0.995 5 D CA 1.232 55.244 54.000 0.021 0.000 0.846 5 D CB 0.177 40.988 40.800 0.019 0.000 0.941 5 D HN 0.166 nan 8.370 nan 0.000 0.456 6 L N -1.475 119.753 121.223 0.008 0.000 2.612 6 L HA 0.450 4.790 4.340 -0.000 0.000 0.256 6 L C -1.927 174.882 176.870 -0.101 0.000 0.949 6 L CA -0.451 54.397 54.840 0.014 0.000 0.867 6 L CB 2.110 44.232 42.059 0.105 0.000 1.417 6 L HN -0.124 nan 8.230 nan 0.000 0.414 7 S N 2.903 118.523 115.700 -0.134 0.000 2.590 7 S HA 0.719 5.189 4.470 -0.000 0.000 0.286 7 S C -1.245 173.192 174.600 -0.271 0.000 1.147 7 S CA -0.628 57.376 58.200 -0.327 0.000 0.963 7 S CB 0.473 63.543 63.200 -0.216 0.000 1.124 7 S HN 1.096 nan 8.310 nan 0.000 0.458 8 F N 1.107 120.772 119.950 -0.475 0.000 2.593 8 F HA 0.931 5.458 4.527 -0.000 0.000 0.320 8 F C -0.738 174.685 175.800 -0.629 0.000 1.060 8 F CA -1.165 56.491 58.000 -0.572 0.000 0.940 8 F CB 1.304 39.801 39.000 -0.838 0.000 1.268 8 F HN 0.684 nan 8.300 nan 0.000 0.475 9 N N 0.785 119.328 118.700 -0.261 0.000 2.369 9 N HA 0.567 5.307 4.740 -0.000 0.000 0.287 9 N C -2.392 172.960 175.510 -0.263 0.000 1.067 9 N CA -0.434 52.522 53.050 -0.156 0.000 0.888 9 N CB 1.306 39.869 38.487 0.127 0.000 1.616 9 N HN 0.531 nan 8.380 nan 0.000 0.482 10 F N 1.760 121.776 119.950 0.110 0.000 2.445 10 F HA 0.384 4.911 4.527 0.000 0.000 0.348 10 F C 0.825 176.564 175.800 -0.101 0.000 1.125 10 F CA -1.015 56.935 58.000 -0.084 0.000 0.983 10 F CB 1.697 40.510 39.000 -0.312 0.000 1.198 10 F HN 0.501 nan 8.300 nan 0.000 0.436 11 D N 1.665 122.124 120.400 0.099 0.000 2.333 11 D HA -0.020 4.620 4.640 -0.000 0.000 0.208 11 D C 0.828 177.143 176.300 0.025 0.000 0.984 11 D CA 0.865 54.907 54.000 0.070 0.000 0.873 11 D CB 0.746 41.585 40.800 0.066 0.000 0.935 11 D HN 0.346 nan 8.370 nan 0.000 0.521 12 K N 0.125 120.488 120.400 -0.063 0.000 2.579 12 K HA 0.263 4.583 4.320 -0.000 0.000 0.284 12 K C -1.961 174.509 176.600 -0.218 0.000 0.990 12 K CA -0.629 55.629 56.287 -0.048 0.000 0.880 12 K CB 0.767 33.303 32.500 0.059 0.000 1.488 12 K HN -0.244 nan 8.250 nan 0.000 0.425 13 F N 0.412 120.433 119.950 0.118 0.000 2.492 13 F HA 0.522 5.049 4.527 0.000 0.000 0.327 13 F C 0.350 176.183 175.800 0.056 0.000 1.079 13 F CA -0.782 57.252 58.000 0.057 0.000 0.967 13 F CB 2.133 41.176 39.000 0.071 0.000 1.169 13 F HN 0.351 nan 8.300 nan 0.000 0.472 14 V N -0.043 120.003 119.914 0.221 0.000 2.667 14 V HA 0.649 4.769 4.120 -0.000 0.000 0.308 14 V C -2.838 173.334 176.094 0.131 0.000 1.048 14 V CA -3.164 59.221 62.300 0.142 0.000 0.928 14 V CB 1.377 33.259 31.823 0.098 0.000 1.004 14 V HN 0.475 nan 8.190 nan 0.000 0.444 15 P HA 0.182 nan 4.420 nan 0.000 0.263 15 P C -0.162 177.150 177.300 0.021 0.000 1.195 15 P CA 0.722 63.833 63.100 0.018 0.000 0.762 15 P CB -0.217 31.486 31.700 0.004 0.000 0.799 16 N N 0.335 119.020 118.700 -0.025 0.000 2.727 16 N HA -0.228 4.512 4.740 -0.000 0.000 0.251 16 N C -0.282 175.324 175.510 0.160 0.000 1.040 16 N CA 0.359 53.433 53.050 0.040 0.000 0.712 16 N CB -1.068 37.421 38.487 0.002 0.000 0.912 16 N HN 0.556 nan 8.380 nan 0.000 0.545 17 Q N 0.790 120.747 119.800 0.262 0.000 2.255 17 Q HA 0.025 4.365 4.340 -0.000 0.000 0.280 17 Q C 0.687 176.781 176.000 0.157 0.000 1.068 17 Q CA 0.359 56.271 55.803 0.182 0.000 0.911 17 Q CB 0.597 29.437 28.738 0.169 0.000 1.157 17 Q HN 0.287 nan 8.270 nan 0.000 0.380 18 K N 2.151 122.600 120.400 0.083 0.000 2.525 18 K HA -0.055 4.265 4.320 -0.000 0.000 0.192 18 K C 0.326 176.914 176.600 -0.020 0.000 1.029 18 K CA 0.629 56.943 56.287 0.044 0.000 1.029 18 K CB 0.216 32.736 32.500 0.033 0.000 0.814 18 K HN 0.611 nan 8.250 nan 0.000 0.503 19 N N 0.233 118.914 118.700 -0.032 0.000 2.238 19 N HA 0.047 4.787 4.740 -0.000 0.000 0.222 19 N C -0.478 174.942 175.510 -0.149 0.000 1.133 19 N CA -0.032 52.963 53.050 -0.093 0.000 0.854 19 N CB 0.487 38.998 38.487 0.040 0.000 1.041 19 N HN -0.087 nan 8.380 nan 0.000 0.510 20 I N 1.355 121.809 120.570 -0.194 0.000 2.499 20 I HA 0.382 4.552 4.170 -0.000 0.000 0.288 20 I C -0.365 175.426 176.117 -0.544 0.000 1.048 20 I CA -0.804 60.284 61.300 -0.354 0.000 1.062 20 I CB 2.045 39.745 38.000 -0.499 0.000 1.238 20 I HN -0.040 nan 8.210 nan 0.000 0.426 21 I N 6.099 126.409 120.570 -0.433 0.000 2.325 21 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 21 I C -0.610 175.273 176.117 -0.390 0.000 1.019 21 I CA -0.328 60.787 61.300 -0.307 0.000 1.302 21 I CB 0.567 38.467 38.000 -0.168 0.000 1.401 21 I HN 0.262 nan 8.210 nan 0.000 0.485 22 F N 5.164 125.104 119.950 -0.016 0.000 2.410 22 F HA 0.429 4.956 4.527 0.000 0.000 0.349 22 F C 0.386 176.179 175.800 -0.011 0.000 1.117 22 F CA -0.405 57.587 58.000 -0.014 0.000 1.104 22 F CB 0.951 39.938 39.000 -0.020 0.000 1.122 22 F HN 0.387 nan 8.300 nan 0.000 0.483 23 Q N 1.637 121.529 119.800 0.153 0.000 2.377 23 Q HA 0.638 4.978 4.340 -0.000 0.000 0.271 23 Q C 0.445 176.491 176.000 0.077 0.000 1.077 23 Q CA -0.641 55.212 55.803 0.084 0.000 0.820 23 Q CB 2.528 31.289 28.738 0.039 0.000 1.347 23 Q HN 0.907 nan 8.270 nan 0.000 0.444 24 G N 2.097 110.926 108.800 0.047 0.000 2.547 24 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.271 24 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.271 24 G C -0.156 174.770 174.900 0.042 0.000 1.209 24 G CA 0.193 45.313 45.100 0.034 0.000 0.959 24 G HN 0.757 nan 8.290 nan 0.000 0.563 25 D N 1.821 122.245 120.400 0.040 0.000 2.328 25 D HA 0.402 5.042 4.640 -0.000 0.000 0.226 25 D C 1.475 177.799 176.300 0.040 0.000 1.066 25 D CA 0.902 54.923 54.000 0.035 0.000 0.861 25 D CB -0.224 40.602 40.800 0.042 0.000 0.912 25 D HN 0.871 nan 8.370 nan 0.000 0.521 26 A N 1.080 123.947 122.820 0.079 0.000 2.483 26 A HA 0.427 4.747 4.320 -0.000 0.000 0.238 26 A C 0.714 178.318 177.584 0.035 0.000 1.070 26 A CA 0.094 52.206 52.037 0.124 0.000 0.770 26 A CB 0.299 19.440 19.000 0.235 0.000 1.008 26 A HN 0.207 nan 8.150 nan 0.000 0.497 27 S N -0.389 115.275 115.700 -0.060 0.000 2.645 27 S HA 0.457 4.927 4.470 -0.000 0.000 0.268 27 S C -1.080 173.393 174.600 -0.211 0.000 1.110 27 S CA -0.086 57.870 58.200 -0.406 0.000 0.823 27 S CB 0.744 63.763 63.200 -0.301 0.000 1.091 27 S HN 2.126 nan 8.310 nan 0.000 0.466 28 V N 2.206 121.962 119.914 -0.263 0.000 2.409 28 V HA 0.784 4.904 4.120 -0.000 0.000 0.291 28 V C 0.374 176.441 176.094 -0.046 0.000 1.020 28 V CA 0.330 62.585 62.300 -0.074 0.000 0.848 28 V CB 1.037 32.889 31.823 0.048 0.000 0.990 28 V HN 1.590 nan 8.190 nan 0.000 0.430 29 S N 3.964 119.663 115.700 -0.002 0.000 2.596 29 S HA 0.077 4.547 4.470 -0.000 0.000 0.260 29 S C 1.387 176.007 174.600 0.033 0.000 1.336 29 S CA 0.344 58.552 58.200 0.013 0.000 0.993 29 S CB 0.839 64.060 63.200 0.034 0.000 0.923 29 S HN 1.381 nan 8.310 nan 0.000 0.567 30 T N -2.572 111.999 114.554 0.028 0.000 3.072 30 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 30 T C 1.365 176.096 174.700 0.052 0.000 1.127 30 T CA 1.031 63.153 62.100 0.035 0.000 1.107 30 T CB -1.282 67.601 68.868 0.024 0.000 0.910 30 T HN 0.771 nan 8.240 nan 0.000 0.513 31 T N -0.555 114.036 114.554 0.061 0.000 3.148 31 T HA 0.432 4.782 4.350 -0.000 0.000 0.253 31 T C 1.715 176.475 174.700 0.100 0.000 1.134 31 T CA 0.150 62.293 62.100 0.072 0.000 1.051 31 T CB -0.353 68.557 68.868 0.070 0.000 0.959 31 T HN 0.790 nan 8.240 nan 0.000 0.525 32 G N 0.995 109.867 108.800 0.119 0.000 2.149 32 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.235 32 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.235 32 G C 0.034 175.096 174.900 0.270 0.000 1.018 32 G CA 0.032 45.240 45.100 0.179 0.000 0.728 32 G HN 1.057 nan 8.290 nan 0.000 0.508 33 V N -0.220 119.817 119.914 0.205 0.000 2.513 33 V HA 0.844 4.963 4.120 -0.000 0.000 0.299 33 V C 0.293 176.425 176.094 0.062 0.000 1.035 33 V CA -1.242 61.182 62.300 0.206 0.000 0.889 33 V CB 1.702 33.613 31.823 0.147 0.000 0.988 33 V HN 0.960 nan 8.190 nan 0.000 0.440 34 L N 6.372 127.521 121.223 -0.124 0.000 2.342 34 L HA 0.455 4.795 4.340 -0.000 0.000 0.285 34 L C 0.263 177.047 176.870 -0.143 0.000 1.095 34 L CA 0.614 55.256 54.840 -0.329 0.000 0.843 34 L CB 0.571 42.087 42.059 -0.905 0.000 1.201 34 L HN 0.816 nan 8.230 nan 0.000 0.445 35 Q N 4.320 124.088 119.800 -0.053 0.000 2.503 35 Q HA 0.130 4.470 4.340 -0.000 0.000 0.227 35 Q C 1.270 177.284 176.000 0.022 0.000 1.109 35 Q CA -0.043 55.765 55.803 0.008 0.000 0.922 35 Q CB 1.311 30.073 28.738 0.038 0.000 1.249 35 Q HN 0.806 nan 8.270 nan 0.000 0.530 36 V N 0.187 120.107 119.914 0.011 0.000 2.594 36 V HA -0.082 4.038 4.120 -0.000 0.000 0.253 36 V C 0.711 176.843 176.094 0.063 0.000 1.069 36 V CA 1.377 63.696 62.300 0.032 0.000 1.082 36 V CB 0.289 32.109 31.823 -0.005 0.000 0.680 36 V HN 0.484 nan 8.190 nan 0.000 0.469 37 T N 1.288 115.903 114.554 0.102 0.000 2.797 37 T HA 0.323 4.673 4.350 -0.000 0.000 0.279 37 T C -0.385 174.407 174.700 0.153 0.000 0.991 37 T CA -0.558 61.624 62.100 0.138 0.000 0.979 37 T CB 1.324 70.344 68.868 0.253 0.000 0.943 37 T HN 0.601 nan 8.240 nan 0.000 0.444 38 K N 3.142 123.630 120.400 0.146 0.000 2.484 38 K HA 0.256 4.576 4.320 -0.000 0.000 0.280 38 K C -0.331 176.427 176.600 0.262 0.000 1.013 38 K CA -0.237 56.139 56.287 0.149 0.000 1.029 38 K CB 0.243 32.807 32.500 0.107 0.000 0.902 38 K HN 0.396 nan 8.250 nan 0.000 0.481 39 V N 3.121 123.165 119.914 0.216 0.000 2.444 39 V HA 0.661 4.781 4.120 -0.000 0.000 0.294 39 V C -1.065 175.074 176.094 0.074 0.000 1.022 39 V CA -0.006 62.461 62.300 0.279 0.000 0.850 39 V CB 1.365 33.388 31.823 0.333 0.000 0.992 39 V HN 0.921 nan 8.190 nan 0.000 0.426 40 S N 3.536 119.197 115.700 -0.066 0.000 2.570 40 S HA 0.756 5.226 4.470 -0.000 0.000 0.270 40 S C 0.734 175.227 174.600 -0.178 0.000 1.149 40 S CA -0.158 57.986 58.200 -0.094 0.000 0.837 40 S CB 1.638 64.801 63.200 -0.061 0.000 1.124 40 S HN 1.458 nan 8.310 nan 0.000 0.465 41 K N 0.625 120.956 120.400 -0.115 0.000 1.987 41 K HA 0.060 4.380 4.320 -0.000 0.000 0.216 41 K C -1.084 175.429 176.600 -0.145 0.000 1.051 41 K CA 1.979 58.197 56.287 -0.114 0.000 0.942 41 K CB -2.511 29.948 32.500 -0.068 0.000 0.722 41 K HN 0.797 nan 8.250 nan 0.000 0.444 42 P HA 0.179 nan 4.420 nan 0.000 0.258 42 P C -0.665 176.545 177.300 -0.150 0.000 1.647 42 P CA -0.133 62.898 63.100 -0.114 0.000 1.099 42 P CB -0.269 31.388 31.700 -0.071 0.000 1.604 43 T N 0.876 115.282 114.554 -0.248 0.000 2.923 43 T HA 0.108 4.458 4.350 -0.000 0.000 0.309 43 T C 0.284 174.919 174.700 -0.109 0.000 1.059 43 T CA 0.256 62.166 62.100 -0.317 0.000 1.133 43 T CB 0.052 68.632 68.868 -0.480 0.000 1.053 43 T HN 0.408 nan 8.240 nan 0.000 0.530 44 T N 1.228 115.769 114.554 -0.023 0.000 2.883 44 T HA 0.469 4.819 4.350 -0.000 0.000 0.296 44 T C -0.006 174.744 174.700 0.083 0.000 1.117 44 T CA -0.620 61.495 62.100 0.025 0.000 1.006 44 T CB 1.680 70.553 68.868 0.008 0.000 1.191 44 T HN 0.850 nan 8.240 nan 0.000 0.508 45 T N 2.580 117.163 114.554 0.048 0.000 2.937 45 T HA 0.453 4.803 4.350 -0.000 0.000 0.316 45 T C -0.319 174.414 174.700 0.055 0.000 1.079 45 T CA 0.356 62.482 62.100 0.043 0.000 1.131 45 T CB 0.423 69.294 68.868 0.005 0.000 1.000 45 T HN 0.633 nan 8.240 nan 0.000 0.549 46 S N 1.912 117.648 115.700 0.059 0.000 2.547 46 S HA 0.704 5.174 4.470 -0.000 0.000 0.270 46 S C -1.764 172.858 174.600 0.038 0.000 1.150 46 S CA -0.830 57.405 58.200 0.059 0.000 0.850 46 S CB 0.795 64.058 63.200 0.104 0.000 1.118 46 S HN 0.582 nan 8.310 nan 0.000 0.461 47 I N 2.189 122.776 120.570 0.028 0.000 2.607 47 I HA 0.661 4.831 4.170 -0.000 0.000 0.290 47 I C 0.060 176.188 176.117 0.019 0.000 1.129 47 I CA -0.602 60.706 61.300 0.013 0.000 1.042 47 I CB 2.326 40.324 38.000 -0.004 0.000 1.242 47 I HN 0.802 nan 8.210 nan 0.000 0.421 48 G N 5.190 114.002 108.800 0.019 0.000 2.718 48 G HA2 0.759 4.719 3.960 -0.000 0.000 0.295 48 G HA3 0.759 4.719 3.960 -0.000 0.000 0.295 48 G C -1.596 173.326 174.900 0.036 0.000 1.421 48 G CA -0.711 44.411 45.100 0.037 0.000 0.902 48 G HN 0.500 nan 8.290 nan 0.000 0.501 49 R N -0.369 120.167 120.500 0.061 0.000 2.651 49 R HA 0.752 5.092 4.340 -0.000 0.000 0.278 49 R C -1.172 175.177 176.300 0.083 0.000 1.010 49 R CA -0.959 55.192 56.100 0.085 0.000 0.896 49 R CB 2.666 33.006 30.300 0.067 0.000 1.211 49 R HN 0.813 nan 8.270 nan 0.000 0.456 50 A N 3.749 126.602 122.820 0.056 0.000 2.353 50 A HA 0.638 4.958 4.320 -0.000 0.000 0.299 50 A C -0.882 176.632 177.584 -0.116 0.000 1.089 50 A CA -0.677 51.305 52.037 -0.092 0.000 0.736 50 A CB 0.899 19.833 19.000 -0.110 0.000 1.195 50 A HN 0.554 nan 8.150 nan 0.000 0.447 51 L N 1.539 122.673 121.223 -0.149 0.000 2.333 51 L HA 0.472 4.812 4.340 -0.000 0.000 0.269 51 L C -0.402 176.457 176.870 -0.018 0.000 1.010 51 L CA -1.088 53.685 54.840 -0.111 0.000 0.818 51 L CB 1.488 43.472 42.059 -0.126 0.000 1.306 51 L HN 0.756 nan 8.230 nan 0.000 0.430 52 Y N 1.198 121.478 120.300 -0.034 0.000 2.442 52 Y HA 0.185 4.735 4.550 -0.000 0.000 0.330 52 Y C 1.130 176.943 175.900 -0.144 0.000 1.129 52 Y CA -0.100 57.934 58.100 -0.111 0.000 1.365 52 Y CB 1.493 39.793 38.460 -0.267 0.000 1.233 52 Y HN 0.723 nan 8.280 nan 0.000 0.529 53 A N 5.172 127.569 122.820 -0.706 0.000 2.032 53 A HA 0.063 4.383 4.320 -0.000 0.000 0.221 53 A C 1.138 178.398 177.584 -0.540 0.000 1.165 53 A CA 1.440 53.137 52.037 -0.566 0.000 0.645 53 A CB -0.957 17.765 19.000 -0.464 0.000 0.807 53 A HN 0.919 nan 8.150 nan 0.000 0.453 54 A N -0.378 121.963 122.820 -0.798 0.000 2.317 54 A HA 0.659 4.979 4.320 -0.000 0.000 0.327 54 A C -2.733 174.815 177.584 -0.060 0.000 1.178 54 A CA -1.817 50.022 52.037 -0.331 0.000 0.817 54 A CB 0.538 19.408 19.000 -0.217 0.000 1.189 54 A HN 0.155 nan 8.150 nan 0.000 0.489 55 P HA 0.458 nan 4.420 nan 0.000 0.274 55 P C -0.914 176.596 177.300 0.351 0.000 1.237 55 P CA 0.021 63.218 63.100 0.161 0.000 0.793 55 P CB 0.554 32.340 31.700 0.144 0.000 0.977 56 I N 0.815 121.572 120.570 0.313 0.000 2.498 56 I HA 0.255 4.425 4.170 -0.000 0.000 0.290 56 I C 0.248 176.307 176.117 -0.097 0.000 1.032 56 I CA -0.746 60.669 61.300 0.191 0.000 1.073 56 I CB 1.964 40.024 38.000 0.100 0.000 1.251 56 I HN 0.233 nan 8.210 nan 0.000 0.426 57 Q N 4.672 124.138 119.800 -0.557 0.000 2.344 57 Q HA 0.190 4.530 4.340 -0.000 0.000 0.253 57 Q C 0.441 176.172 176.000 -0.448 0.000 1.050 57 Q CA -0.074 55.069 55.803 -1.100 0.000 0.912 57 Q CB 0.778 28.648 28.738 -1.446 0.000 1.258 57 Q HN 0.656 nan 8.270 nan 0.000 0.443 58 I N 5.825 126.214 120.570 -0.302 0.000 3.059 58 I HA 0.084 4.254 4.170 -0.000 0.000 0.270 58 I C -0.481 175.733 176.117 0.161 0.000 1.238 58 I CA 0.520 61.813 61.300 -0.010 0.000 1.478 58 I CB 0.249 38.292 38.000 0.072 0.000 1.097 58 I HN 0.629 nan 8.210 nan 0.000 0.455 59 W N -1.022 120.172 121.300 -0.176 0.000 3.153 59 W HA 0.408 5.068 4.660 -0.000 0.000 0.316 59 W C -1.888 174.542 176.519 -0.149 0.000 1.255 59 W CA -1.156 56.124 57.345 -0.109 0.000 1.192 59 W CB 0.324 29.757 29.460 -0.046 0.000 1.400 59 W HN -0.230 nan 8.180 nan 0.000 0.568 60 D N 1.041 121.503 120.400 0.104 0.000 2.408 60 D HA 0.329 4.969 4.640 -0.000 0.000 0.243 60 D C 1.145 177.503 176.300 0.097 0.000 1.075 60 D CA -0.201 53.756 54.000 -0.072 0.000 0.832 60 D CB 2.287 43.074 40.800 -0.021 0.000 1.162 60 D HN 0.353 nan 8.370 nan 0.000 0.515 61 S N 3.154 118.795 115.700 -0.100 0.000 2.428 61 S HA -0.088 4.382 4.470 -0.000 0.000 0.230 61 S C 2.004 176.667 174.600 0.106 0.000 1.014 61 S CA 0.349 58.613 58.200 0.106 0.000 0.957 61 S CB -0.296 62.888 63.200 -0.027 0.000 0.784 61 S HN 0.604 nan 8.310 nan 0.000 0.499 62 I N 2.669 123.266 120.570 0.046 0.000 2.110 62 I HA -0.162 4.008 4.170 -0.000 0.000 0.236 62 I C 3.076 179.230 176.117 0.061 0.000 1.068 62 I CA 1.750 63.078 61.300 0.047 0.000 1.333 62 I CB -1.069 36.948 38.000 0.029 0.000 1.054 62 I HN 0.491 nan 8.210 nan 0.000 0.402 63 T N -1.972 112.619 114.554 0.062 0.000 2.978 63 T HA 0.218 4.568 4.350 -0.000 0.000 0.262 63 T C 1.670 176.422 174.700 0.086 0.000 1.063 63 T CA 0.754 62.892 62.100 0.063 0.000 1.140 63 T CB 0.255 69.153 68.868 0.049 0.000 0.886 63 T HN 0.603 nan 8.240 nan 0.000 0.470 64 G N 1.451 110.333 108.800 0.136 0.000 2.213 64 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.236 64 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.236 64 G C 0.077 175.065 174.900 0.147 0.000 0.991 64 G CA -0.075 45.117 45.100 0.154 0.000 0.629 64 G HN 0.654 nan 8.290 nan 0.000 0.517 65 K N 0.410 120.886 120.400 0.128 0.000 2.485 65 K HA 0.397 4.717 4.320 -0.000 0.000 0.277 65 K C 0.164 176.865 176.600 0.169 0.000 0.990 65 K CA 0.335 56.688 56.287 0.110 0.000 0.994 65 K CB 1.278 33.825 32.500 0.078 0.000 0.906 65 K HN 0.112 nan 8.250 nan 0.000 0.488 66 V N 1.982 121.981 119.914 0.142 0.000 2.555 66 V HA 0.402 4.522 4.120 -0.000 0.000 0.302 66 V C -0.119 176.083 176.094 0.180 0.000 1.038 66 V CA -1.085 61.330 62.300 0.192 0.000 0.887 66 V CB 1.689 33.606 31.823 0.156 0.000 0.991 66 V HN 0.919 nan 8.190 nan 0.000 0.434 67 A N 3.140 126.089 122.820 0.214 0.000 2.388 67 A HA 0.672 4.992 4.320 -0.000 0.000 0.257 67 A C 0.319 178.084 177.584 0.301 0.000 1.095 67 A CA -0.083 52.075 52.037 0.201 0.000 0.791 67 A CB 0.455 19.561 19.000 0.175 0.000 1.029 67 A HN 0.741 nan 8.150 nan 0.000 0.489 68 S N 0.398 116.217 115.700 0.199 0.000 2.509 68 S HA 0.777 5.247 4.470 -0.000 0.000 0.297 68 S C -0.707 173.990 174.600 0.161 0.000 1.118 68 S CA -0.288 58.002 58.200 0.150 0.000 1.074 68 S CB 0.601 63.795 63.200 -0.011 0.000 1.038 68 S HN 0.772 nan 8.310 nan 0.000 0.498 69 F N 0.064 120.051 119.950 0.062 0.000 2.643 69 F HA 0.963 5.490 4.527 -0.000 0.000 0.314 69 F C -0.741 174.972 175.800 -0.145 0.000 1.096 69 F CA -1.382 56.525 58.000 -0.154 0.000 0.953 69 F CB 0.923 39.806 39.000 -0.194 0.000 1.345 69 F HN 0.619 nan 8.300 nan 0.000 0.468 70 A N 0.909 123.677 122.820 -0.087 0.000 2.515 70 A HA 0.791 5.111 4.320 -0.000 0.000 0.298 70 A C -1.203 176.328 177.584 -0.089 0.000 1.059 70 A CA -0.557 51.442 52.037 -0.063 0.000 0.698 70 A CB 1.719 20.676 19.000 -0.071 0.000 1.289 70 A HN 1.141 nan 8.150 nan 0.000 0.404 71 T N -0.104 114.504 114.554 0.090 0.000 2.894 71 T HA 0.719 5.069 4.350 -0.000 0.000 0.309 71 T C -1.208 173.639 174.700 0.246 0.000 1.208 71 T CA -0.141 62.073 62.100 0.189 0.000 1.016 71 T CB 1.515 70.585 68.868 0.336 0.000 1.192 71 T HN 1.394 nan 8.240 nan 0.000 0.491 72 S N 2.429 118.379 115.700 0.416 0.000 2.548 72 S HA 0.904 5.374 4.470 -0.000 0.000 0.276 72 S C -1.702 173.220 174.600 0.538 0.000 1.129 72 S CA -0.669 57.701 58.200 0.284 0.000 0.931 72 S CB 0.486 63.826 63.200 0.233 0.000 1.068 72 S HN 0.694 nan 8.310 nan 0.000 0.480 73 F N 0.266 120.408 119.950 0.321 0.000 2.703 73 F HA 0.766 5.293 4.527 -0.000 0.000 0.308 73 F C -0.974 174.957 175.800 0.218 0.000 1.126 73 F CA -0.868 57.337 58.000 0.343 0.000 0.959 73 F CB 1.003 40.237 39.000 0.391 0.000 1.297 73 F HN 0.301 nan 8.300 nan 0.000 0.441 74 S N 2.162 118.098 115.700 0.394 0.000 2.519 74 S HA 0.809 5.279 4.470 -0.000 0.000 0.309 74 S C -1.178 173.617 174.600 0.324 0.000 1.100 74 S CA -0.621 57.711 58.200 0.220 0.000 1.059 74 S CB 1.215 64.485 63.200 0.118 0.000 1.008 74 S HN 0.746 nan 8.310 nan 0.000 0.478 75 F N 0.467 120.459 119.950 0.070 0.000 2.620 75 F HA 0.954 5.481 4.527 -0.000 0.000 0.320 75 F C -1.334 174.517 175.800 0.085 0.000 1.069 75 F CA -1.267 56.764 58.000 0.051 0.000 0.953 75 F CB 0.872 39.869 39.000 -0.005 0.000 1.322 75 F HN 0.275 nan 8.300 nan 0.000 0.479 76 V N 1.923 121.944 119.914 0.177 0.000 2.760 76 V HA 0.604 4.724 4.120 -0.000 0.000 0.309 76 V C -1.200 175.062 176.094 0.279 0.000 1.077 76 V CA -0.816 61.560 62.300 0.127 0.000 0.910 76 V CB 1.884 33.768 31.823 0.100 0.000 1.008 76 V HN 0.795 nan 8.190 nan 0.000 0.424 77 V N 4.508 124.634 119.914 0.352 0.000 2.357 77 V HA 0.435 4.555 4.120 -0.000 0.000 0.281 77 V C -0.178 176.128 176.094 0.353 0.000 1.015 77 V CA -0.693 61.807 62.300 0.334 0.000 0.827 77 V CB 1.558 33.703 31.823 0.536 0.000 1.018 77 V HN 0.830 nan 8.190 nan 0.000 0.432 78 K N 4.069 124.556 120.400 0.145 0.000 2.316 78 K HA 0.779 5.099 4.320 -0.000 0.000 0.267 78 K C -0.153 176.514 176.600 0.111 0.000 1.025 78 K CA -0.331 56.047 56.287 0.151 0.000 0.896 78 K CB 1.396 33.954 32.500 0.098 0.000 1.124 78 K HN 0.740 nan 8.250 nan 0.000 0.451 79 A N 3.688 126.646 122.820 0.229 0.000 2.310 79 A HA 0.219 4.539 4.320 -0.000 0.000 0.299 79 A C 0.186 177.881 177.584 0.185 0.000 1.147 79 A CA -0.599 51.547 52.037 0.181 0.000 0.818 79 A CB 0.650 19.813 19.000 0.272 0.000 1.096 79 A HN 0.883 nan 8.150 nan 0.000 0.495 80 D N 1.102 121.625 120.400 0.205 0.000 2.084 80 D HA -0.050 4.590 4.640 -0.000 0.000 0.196 80 D C 0.932 177.311 176.300 0.132 0.000 0.985 80 D CA 1.452 55.559 54.000 0.179 0.000 0.826 80 D CB 0.082 41.004 40.800 0.203 0.000 0.978 80 D HN 0.610 nan 8.370 nan 0.000 0.456 81 K N 0.170 120.650 120.400 0.134 0.000 2.863 81 K HA 0.199 4.519 4.320 -0.000 0.000 0.304 81 K C 1.629 178.311 176.600 0.136 0.000 1.015 81 K CA 0.101 56.455 56.287 0.111 0.000 1.093 81 K CB 0.190 32.749 32.500 0.098 0.000 1.345 81 K HN -0.023 nan 8.250 nan 0.000 0.500 82 S N -0.533 115.245 115.700 0.130 0.000 2.527 82 S HA -0.009 4.461 4.470 -0.000 0.000 0.222 82 S C -0.056 174.711 174.600 0.279 0.000 0.985 82 S CA 0.537 58.836 58.200 0.165 0.000 0.921 82 S CB 0.066 63.336 63.200 0.117 0.000 0.772 82 S HN 0.463 nan 8.310 nan 0.000 0.529 83 D N -1.057 119.466 120.400 0.206 0.000 2.547 83 D HA 0.769 5.409 4.640 -0.000 0.000 0.231 83 D C -0.194 176.145 176.300 0.065 0.000 1.099 83 D CA -0.090 53.998 54.000 0.145 0.000 0.901 83 D CB 2.045 42.910 40.800 0.107 0.000 1.478 83 D HN 0.309 nan 8.370 nan 0.000 0.471 84 G N -0.792 107.972 108.800 -0.059 0.000 2.727 84 G HA2 0.676 4.636 3.960 -0.000 0.000 0.289 84 G HA3 0.676 4.636 3.960 -0.000 0.000 0.289 84 G C -1.352 173.534 174.900 -0.024 0.000 1.418 84 G CA -0.595 44.472 45.100 -0.055 0.000 0.818 84 G HN 0.735 nan 8.290 nan 0.000 0.486 85 V N -3.360 116.565 119.914 0.017 0.000 3.147 85 V HA 0.683 4.803 4.120 -0.000 0.000 0.306 85 V C -0.622 175.586 176.094 0.189 0.000 1.209 85 V CA -0.667 61.688 62.300 0.091 0.000 1.023 85 V CB 2.254 34.045 31.823 -0.053 0.000 1.059 85 V HN 0.678 nan 8.190 nan 0.000 0.435 86 D N 0.686 121.235 120.400 0.248 0.000 2.455 86 D HA 0.466 5.106 4.640 -0.000 0.000 0.228 86 D C 0.655 177.238 176.300 0.472 0.000 1.070 86 D CA 1.404 55.558 54.000 0.256 0.000 0.881 86 D CB 1.818 42.693 40.800 0.124 0.000 1.087 86 D HN 1.296 nan 8.370 nan 0.000 0.498 87 G N 0.664 109.711 108.800 0.410 0.000 2.368 87 G HA2 0.272 4.232 3.960 -0.000 0.000 0.302 87 G HA3 0.272 4.232 3.960 -0.000 0.000 0.302 87 G C -2.307 172.493 174.900 -0.166 0.000 1.329 87 G CA -0.733 44.577 45.100 0.351 0.000 0.935 87 G HN 0.099 nan 8.290 nan 0.000 0.590 88 L N -0.091 121.001 121.223 -0.219 0.000 2.350 88 L HA 1.031 5.371 4.340 -0.000 0.000 0.260 88 L C -0.088 176.555 176.870 -0.379 0.000 1.015 88 L CA -0.034 54.629 54.840 -0.295 0.000 0.821 88 L CB 1.991 43.950 42.059 -0.166 0.000 1.370 88 L HN 2.182 nan 8.230 nan 0.000 0.416 89 A N 2.732 125.404 122.820 -0.246 0.000 2.520 89 A HA 0.673 4.993 4.320 -0.000 0.000 0.298 89 A C -1.937 175.745 177.584 0.164 0.000 1.051 89 A CA -0.397 51.567 52.037 -0.121 0.000 0.690 89 A CB 0.985 19.776 19.000 -0.349 0.000 1.281 89 A HN 0.683 nan 8.150 nan 0.000 0.402 90 F N 3.204 123.197 119.950 0.071 0.000 2.436 90 F HA 0.803 5.330 4.527 -0.000 0.000 0.340 90 F C -0.912 174.906 175.800 0.030 0.000 1.113 90 F CA -1.274 56.671 58.000 -0.092 0.000 1.022 90 F CB 0.918 39.892 39.000 -0.044 0.000 1.128 90 F HN 0.628 nan 8.300 nan 0.000 0.466 91 F N 4.437 123.736 119.950 -1.084 0.000 2.643 91 F HA 0.824 5.351 4.527 0.000 0.000 0.314 91 F C -2.453 172.872 175.800 -0.792 0.000 1.096 91 F CA -1.811 55.752 58.000 -0.729 0.000 0.953 91 F CB 1.116 39.865 39.000 -0.418 0.000 1.345 91 F HN 0.249 nan 8.300 nan 0.000 0.468 92 L N 2.427 123.428 121.223 -0.370 0.000 2.356 92 L HA 0.904 5.244 4.340 -0.000 0.000 0.277 92 L C -0.220 176.621 176.870 -0.047 0.000 0.996 92 L CA -0.467 54.174 54.840 -0.331 0.000 0.822 92 L CB 1.469 43.387 42.059 -0.234 0.000 1.256 92 L HN 1.089 nan 8.230 nan 0.000 0.413 93 A N 3.851 126.654 122.820 -0.028 0.000 2.532 93 A HA 0.977 5.297 4.320 -0.000 0.000 0.290 93 A C -2.854 174.742 177.584 0.020 0.000 1.143 93 A CA -1.856 50.217 52.037 0.060 0.000 0.728 93 A CB 1.377 20.487 19.000 0.184 0.000 1.317 93 A HN 0.428 nan 8.150 nan 0.000 0.414 94 P HA 0.246 nan 4.420 nan 0.000 0.265 94 P C -0.039 177.277 177.300 0.026 0.000 1.187 94 P CA 0.606 63.728 63.100 0.036 0.000 0.766 94 P CB 0.421 32.139 31.700 0.030 0.000 0.820 95 A N 3.828 126.675 122.820 0.045 0.000 2.591 95 A HA -0.087 4.233 4.320 -0.000 0.000 0.244 95 A C 0.789 178.366 177.584 -0.011 0.000 1.031 95 A CA 0.280 52.334 52.037 0.028 0.000 0.767 95 A CB -1.032 17.998 19.000 0.051 0.000 0.942 95 A HN 0.748 nan 8.150 nan 0.000 0.514 96 N N 0.230 118.912 118.700 -0.031 0.000 2.714 96 N HA -0.161 4.579 4.740 -0.000 0.000 0.252 96 N C 0.210 175.703 175.510 -0.028 0.000 1.014 96 N CA 1.314 54.338 53.050 -0.043 0.000 0.735 96 N CB -1.368 37.083 38.487 -0.061 0.000 0.924 96 N HN 0.961 nan 8.380 nan 0.000 0.540 97 S N -0.341 115.352 115.700 -0.011 0.000 2.572 97 S HA 0.169 4.639 4.470 -0.000 0.000 0.279 97 S C 0.292 174.883 174.600 -0.015 0.000 1.341 97 S CA -0.085 58.110 58.200 -0.009 0.000 1.043 97 S CB 1.111 64.317 63.200 0.009 0.000 0.887 97 S HN 0.186 nan 8.310 nan 0.000 0.516 98 Q N 2.019 121.801 119.800 -0.031 0.000 2.297 98 Q HA 0.454 4.794 4.340 -0.000 0.000 0.269 98 Q C -0.290 175.674 176.000 -0.059 0.000 1.051 98 Q CA -0.730 55.052 55.803 -0.035 0.000 0.869 98 Q CB 1.585 30.305 28.738 -0.030 0.000 1.346 98 Q HN 0.785 nan 8.270 nan 0.000 0.457 99 I N 3.253 123.788 120.570 -0.060 0.000 2.662 99 I HA 0.015 4.185 4.170 -0.000 0.000 0.285 99 I C -1.792 174.280 176.117 -0.075 0.000 1.161 99 I CA -1.275 59.973 61.300 -0.086 0.000 1.415 99 I CB 0.045 38.006 38.000 -0.066 0.000 1.385 99 I HN 0.198 nan 8.210 nan 0.000 0.552 100 P HA -0.035 nan 4.420 nan 0.000 0.265 100 P C -0.254 177.019 177.300 -0.045 0.000 1.187 100 P CA 0.061 63.120 63.100 -0.068 0.000 0.766 100 P CB 0.494 32.144 31.700 -0.082 0.000 0.820 101 S N 2.152 117.834 115.700 -0.030 0.000 2.516 101 S HA 0.379 4.849 4.470 -0.000 0.000 0.282 101 S C 0.967 175.558 174.600 -0.015 0.000 1.286 101 S CA 0.769 58.957 58.200 -0.020 0.000 1.066 101 S CB -0.976 62.215 63.200 -0.015 0.000 0.884 101 S HN 0.879 nan 8.310 nan 0.000 0.491 102 G N 3.588 112.381 108.800 -0.013 0.000 2.353 102 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.294 102 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.294 102 G C -0.078 174.817 174.900 -0.008 0.000 1.077 102 G CA 0.291 45.387 45.100 -0.007 0.000 1.098 102 G HN 0.797 nan 8.290 nan 0.000 0.511 103 S N -0.396 115.294 115.700 -0.017 0.000 2.489 103 S HA 0.761 5.231 4.470 -0.000 0.000 0.291 103 S C 0.814 175.402 174.600 -0.019 0.000 1.151 103 S CA 0.058 58.244 58.200 -0.023 0.000 1.082 103 S CB 1.036 64.207 63.200 -0.048 0.000 1.019 103 S HN 0.660 nan 8.310 nan 0.000 0.492 104 S N 2.571 118.262 115.700 -0.015 0.000 2.652 104 S HA 0.451 4.921 4.470 -0.000 0.000 0.270 104 S C 1.370 175.938 174.600 -0.053 0.000 1.243 104 S CA -0.291 57.899 58.200 -0.016 0.000 0.999 104 S CB 1.352 64.567 63.200 0.026 0.000 0.973 104 S HN 0.869 nan 8.310 nan 0.000 0.544 105 A N 1.611 124.393 122.820 -0.062 0.000 1.968 105 A HA 0.140 4.460 4.320 -0.000 0.000 0.217 105 A C 2.032 179.501 177.584 -0.191 0.000 1.169 105 A CA 1.325 53.315 52.037 -0.078 0.000 0.638 105 A CB -1.151 17.813 19.000 -0.061 0.000 0.812 105 A HN 0.881 nan 8.150 nan 0.000 0.446 106 G N -1.506 107.191 108.800 -0.173 0.000 2.679 106 G HA2 0.025 3.985 3.960 -0.000 0.000 0.212 106 G HA3 0.025 3.985 3.960 -0.000 0.000 0.212 106 G C 1.207 175.848 174.900 -0.431 0.000 1.137 106 G CA 0.836 45.798 45.100 -0.230 0.000 0.787 106 G HN 0.450 nan 8.290 nan 0.000 0.534 107 M N -0.671 118.734 119.600 -0.324 0.000 2.371 107 M HA 0.356 4.836 4.480 -0.000 0.000 0.246 107 M C 0.134 176.352 176.300 -0.136 0.000 1.103 107 M CA -0.238 54.938 55.300 -0.207 0.000 1.010 107 M CB 0.278 32.855 32.600 -0.038 0.000 1.457 107 M HN 0.103 nan 8.290 nan 0.000 0.486 108 F N 0.185 120.141 119.950 0.010 0.000 3.100 108 F HA -0.253 4.274 4.527 -0.000 0.000 0.284 108 F C 1.250 176.937 175.800 -0.188 0.000 0.875 108 F CA 0.905 58.852 58.000 -0.088 0.000 1.039 108 F CB -2.689 36.258 39.000 -0.089 0.000 1.111 108 F HN 0.420 nan 8.300 nan 0.000 0.575 109 G N -0.498 108.272 108.800 -0.049 0.000 2.179 109 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.257 109 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.257 109 G C 0.790 175.518 174.900 -0.287 0.000 1.010 109 G CA 0.489 45.509 45.100 -0.134 0.000 0.736 109 G HN 0.598 nan 8.290 nan 0.000 0.513 110 L N -2.294 118.708 121.223 -0.368 0.000 2.575 110 L HA 0.473 4.813 4.340 -0.000 0.000 0.228 110 L C 0.399 176.714 176.870 -0.925 0.000 1.075 110 L CA 0.145 54.524 54.840 -0.768 0.000 0.867 110 L CB 0.270 41.716 42.059 -1.022 0.000 1.097 110 L HN 0.152 nan 8.230 nan 0.000 0.485 111 F N -1.899 117.958 119.950 -0.154 0.000 2.556 111 F HA 0.324 4.851 4.527 -0.000 0.000 0.314 111 F C 1.181 176.907 175.800 -0.124 0.000 1.106 111 F CA -0.480 57.433 58.000 -0.144 0.000 0.911 111 F CB 1.782 40.673 39.000 -0.183 0.000 1.190 111 F HN -0.407 nan 8.300 nan 0.000 0.448 112 S N 0.255 116.009 115.700 0.089 0.000 2.428 112 S HA -0.004 4.466 4.470 -0.000 0.000 0.230 112 S C 0.710 175.321 174.600 0.018 0.000 1.014 112 S CA 1.153 59.370 58.200 0.028 0.000 0.957 112 S CB -0.057 63.154 63.200 0.017 0.000 0.784 112 S HN 0.760 nan 8.310 nan 0.000 0.499 113 S N -0.600 115.106 115.700 0.010 0.000 2.973 113 S HA 0.435 4.905 4.470 -0.000 0.000 0.317 113 S C 0.154 174.650 174.600 -0.174 0.000 1.196 113 S CA 0.064 58.234 58.200 -0.050 0.000 0.894 113 S CB 1.154 64.330 63.200 -0.040 0.000 1.292 113 S HN 0.187 nan 8.310 nan 0.000 0.614 114 S N -0.307 115.272 115.700 -0.201 0.000 2.593 114 S HA 0.359 4.829 4.470 -0.000 0.000 0.236 114 S C -0.346 174.081 174.600 -0.288 0.000 0.991 114 S CA -0.530 57.452 58.200 -0.363 0.000 0.963 114 S CB -0.487 62.575 63.200 -0.230 0.000 0.865 114 S HN 0.566 nan 8.310 nan 0.000 0.488 115 D N 2.118 122.394 120.400 -0.208 0.000 2.425 115 D HA 0.259 4.899 4.640 -0.000 0.000 0.274 115 D C -0.002 176.178 176.300 -0.200 0.000 1.242 115 D CA -0.275 53.633 54.000 -0.153 0.000 1.060 115 D CB 0.613 41.362 40.800 -0.086 0.000 1.112 115 D HN 0.217 nan 8.370 nan 0.000 0.561 116 S N -0.885 114.738 115.700 -0.128 0.000 2.558 116 S HA 0.113 4.583 4.470 -0.000 0.000 0.238 116 S C -0.501 174.066 174.600 -0.056 0.000 1.183 116 S CA -0.558 57.573 58.200 -0.116 0.000 1.185 116 S CB -0.396 62.748 63.200 -0.092 0.000 1.003 116 S HN 0.140 nan 8.310 nan 0.000 0.478 117 K N 1.105 121.482 120.400 -0.039 0.000 2.447 117 K HA 0.078 4.398 4.320 -0.000 0.000 0.281 117 K C 1.212 177.823 176.600 0.018 0.000 1.031 117 K CA -0.056 56.230 56.287 -0.003 0.000 1.019 117 K CB 0.702 33.207 32.500 0.009 0.000 0.918 117 K HN 0.247 nan 8.250 nan 0.000 0.476 118 S N 2.035 117.745 115.700 0.016 0.000 2.419 118 S HA -0.135 4.335 4.470 -0.000 0.000 0.233 118 S C 1.717 176.340 174.600 0.038 0.000 1.016 118 S CA 1.781 59.996 58.200 0.025 0.000 0.974 118 S CB -0.060 63.151 63.200 0.019 0.000 0.786 118 S HN 0.729 nan 8.310 nan 0.000 0.492 119 S N 0.660 116.381 115.700 0.036 0.000 2.515 119 S HA 0.029 4.499 4.470 -0.000 0.000 0.231 119 S C 1.400 176.027 174.600 0.046 0.000 0.987 119 S CA 0.897 59.120 58.200 0.038 0.000 0.936 119 S CB -0.752 62.465 63.200 0.029 0.000 0.766 119 S HN 0.648 nan 8.310 nan 0.000 0.528 120 N N 1.683 120.422 118.700 0.064 0.000 2.069 120 N HA -0.117 4.623 4.740 -0.000 0.000 0.191 120 N C 0.048 175.592 175.510 0.056 0.000 1.031 120 N CA 1.247 54.347 53.050 0.083 0.000 0.852 120 N CB -0.364 38.242 38.487 0.197 0.000 1.018 120 N HN 0.446 nan 8.380 nan 0.000 0.423 121 Q N -0.906 118.936 119.800 0.071 0.000 2.463 121 Q HA -0.199 4.141 4.340 -0.000 0.000 0.299 121 Q C -1.383 174.648 176.000 0.050 0.000 1.353 121 Q CA 0.182 56.023 55.803 0.064 0.000 0.828 121 Q CB -1.519 27.256 28.738 0.061 0.000 1.157 121 Q HN 0.386 nan 8.270 nan 0.000 0.436 122 I N 0.457 121.067 120.570 0.067 0.000 2.569 122 I HA 0.514 4.684 4.170 -0.000 0.000 0.296 122 I C -0.168 176.008 176.117 0.098 0.000 1.028 122 I CA -0.516 60.806 61.300 0.038 0.000 1.082 122 I CB 1.862 39.784 38.000 -0.130 0.000 1.264 122 I HN 0.117 nan 8.210 nan 0.000 0.429 123 I N 5.350 125.967 120.570 0.079 0.000 2.468 123 I HA 0.732 4.902 4.170 -0.000 0.000 0.285 123 I C -0.646 175.534 176.117 0.104 0.000 1.039 123 I CA -0.424 60.935 61.300 0.098 0.000 1.074 123 I CB 1.700 39.744 38.000 0.073 0.000 1.228 123 I HN 0.643 nan 8.210 nan 0.000 0.436 124 A N 5.637 128.538 122.820 0.136 0.000 2.515 124 A HA 0.859 5.179 4.320 -0.000 0.000 0.296 124 A C -1.410 176.249 177.584 0.125 0.000 1.094 124 A CA -0.538 51.578 52.037 0.132 0.000 0.718 124 A CB 2.190 21.255 19.000 0.109 0.000 1.307 124 A HN 0.335 nan 8.150 nan 0.000 0.408 125 V N 2.377 122.362 119.914 0.117 0.000 2.326 125 V HA 0.350 4.470 4.120 -0.000 0.000 0.281 125 V C -0.135 175.784 176.094 -0.292 0.000 1.015 125 V CA -0.364 61.919 62.300 -0.028 0.000 0.823 125 V CB 0.927 32.811 31.823 0.101 0.000 1.009 125 V HN 0.990 nan 8.190 nan 0.000 0.436 126 E N 4.106 124.088 120.200 -0.363 0.000 2.242 126 E HA 0.604 4.954 4.350 -0.000 0.000 0.275 126 E C -1.430 174.688 176.600 -0.803 0.000 1.002 126 E CA -0.656 55.454 56.400 -0.484 0.000 0.841 126 E CB 1.428 31.052 29.700 -0.127 0.000 1.109 126 E HN 0.423 nan 8.360 nan 0.000 0.394 127 F N 1.542 121.275 119.950 -0.361 0.000 2.453 127 F HA 0.208 4.735 4.527 -0.000 0.000 0.358 127 F C -0.220 175.533 175.800 -0.078 0.000 1.129 127 F CA -0.944 56.762 58.000 -0.490 0.000 1.200 127 F CB 0.924 39.446 39.000 -0.797 0.000 1.431 127 F HN 0.437 nan 8.300 nan 0.000 0.503 128 D N 1.459 121.908 120.400 0.082 0.000 2.339 128 D HA 0.079 4.719 4.640 -0.000 0.000 0.256 128 D C 1.258 177.757 176.300 0.332 0.000 1.214 128 D CA 0.321 54.436 54.000 0.191 0.000 0.877 128 D CB 1.374 41.971 40.800 -0.338 0.000 1.111 128 D HN 0.551 nan 8.370 nan 0.000 0.478 129 T N 1.000 115.793 114.554 0.397 0.000 3.037 129 T HA 0.003 4.353 4.350 -0.000 0.000 0.252 129 T C 0.667 175.549 174.700 0.302 0.000 1.073 129 T CA 0.060 62.293 62.100 0.222 0.000 1.091 129 T CB -0.012 68.844 68.868 -0.021 0.000 0.935 129 T HN 0.336 nan 8.240 nan 0.000 0.488 130 Y N 2.146 122.581 120.300 0.226 0.000 2.352 130 Y HA 0.490 5.040 4.550 -0.000 0.000 0.339 130 Y C -0.568 175.472 175.900 0.233 0.000 0.992 130 Y CA -2.564 55.613 58.100 0.128 0.000 1.100 130 Y CB 1.207 39.679 38.460 0.020 0.000 1.192 130 Y HN 0.210 nan 8.280 nan 0.000 0.458 131 F N 2.336 121.862 119.950 -0.707 0.000 2.837 131 F HA 0.552 5.079 4.527 0.000 0.000 0.328 131 F C 0.456 175.834 175.800 -0.702 0.000 1.173 131 F CA -1.057 56.635 58.000 -0.513 0.000 1.160 131 F CB -0.401 38.481 39.000 -0.196 0.000 1.115 131 F HN 0.601 nan 8.300 nan 0.000 0.512 132 G N 1.614 109.456 108.800 -1.597 0.000 2.340 132 G HA2 0.132 4.092 3.960 -0.000 0.000 0.245 132 G HA3 0.132 4.092 3.960 -0.000 0.000 0.245 132 G C 0.652 175.339 174.900 -0.354 0.000 1.294 132 G CA -0.236 44.366 45.100 -0.830 0.000 0.896 132 G HN 0.163 nan 8.290 nan 0.000 0.522 133 K N 2.402 122.664 120.400 -0.230 0.000 2.147 133 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 133 K C 2.777 179.283 176.600 -0.157 0.000 1.049 133 K CA 1.521 57.700 56.287 -0.180 0.000 0.936 133 K CB -0.367 32.057 32.500 -0.126 0.000 0.722 133 K HN 0.544 nan 8.250 nan 0.000 0.446 134 A N -0.382 122.374 122.820 -0.106 0.000 1.865 134 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 134 A C 1.700 179.114 177.584 -0.284 0.000 1.191 134 A CA 1.828 53.730 52.037 -0.225 0.000 0.623 134 A CB -0.699 18.174 19.000 -0.212 0.000 0.826 134 A HN 0.400 nan 8.150 nan 0.000 0.444 135 Y N -1.718 118.563 120.300 -0.032 0.000 2.462 135 Y HA 0.263 4.813 4.550 -0.000 0.000 0.253 135 Y C 0.792 176.566 175.900 -0.210 0.000 1.095 135 Y CA 0.048 58.121 58.100 -0.046 0.000 1.283 135 Y CB 0.269 38.724 38.460 -0.009 0.000 1.138 135 Y HN 0.269 nan 8.280 nan 0.000 0.522 136 N N 1.965 120.506 118.700 -0.266 0.000 2.813 136 N HA 0.127 4.867 4.740 -0.000 0.000 0.282 136 N C -2.301 172.586 175.510 -1.039 0.000 1.748 136 N CA -1.031 51.389 53.050 -1.050 0.000 0.860 136 N CB 0.994 39.120 38.487 -0.601 0.000 1.204 136 N HN 0.042 nan 8.380 nan 0.000 0.490 137 P HA -0.134 nan 4.420 nan 0.000 0.222 137 P C 0.986 178.134 177.300 -0.253 0.000 1.147 137 P CA 0.967 63.847 63.100 -0.366 0.000 0.790 137 P CB -0.060 31.544 31.700 -0.161 0.000 0.780 138 W N 0.120 121.407 121.300 -0.021 0.000 2.467 138 W HA 0.147 4.807 4.660 0.000 0.000 0.275 138 W C 0.235 176.716 176.519 -0.064 0.000 1.239 138 W CA -0.128 57.192 57.345 -0.042 0.000 1.266 138 W CB -1.740 27.692 29.460 -0.045 0.000 1.112 138 W HN -0.248 nan 8.180 nan 0.000 0.576 139 D N 2.919 123.168 120.400 -0.250 0.000 2.368 139 D HA 0.081 4.721 4.640 -0.000 0.000 0.240 139 D C -1.538 174.598 176.300 -0.272 0.000 1.169 139 D CA -1.434 52.479 54.000 -0.146 0.000 0.906 139 D CB 0.459 41.225 40.800 -0.057 0.000 1.187 139 D HN -0.052 nan 8.370 nan 0.000 0.435 140 P HA 0.154 nan 4.420 nan 0.000 0.293 140 P C -0.427 176.472 177.300 -0.669 0.000 1.304 140 P CA -0.398 62.309 63.100 -0.656 0.000 0.767 140 P CB 0.871 31.937 31.700 -1.057 0.000 1.247 141 D N -0.183 119.803 120.400 -0.691 0.000 2.870 141 D HA 0.245 4.885 4.640 -0.000 0.000 0.241 141 D C -0.268 175.655 176.300 -0.629 0.000 1.234 141 D CA 0.537 54.325 54.000 -0.353 0.000 0.844 141 D CB -0.607 40.174 40.800 -0.031 0.000 1.051 141 D HN 0.276 nan 8.370 nan 0.000 0.469 142 F N -2.423 116.932 119.950 -0.991 0.000 2.799 142 F HA 0.321 4.848 4.527 -0.000 0.000 0.316 142 F C -0.743 174.642 175.800 -0.692 0.000 1.155 142 F CA -1.602 55.712 58.000 -1.143 0.000 0.916 142 F CB 0.537 39.310 39.000 -0.378 0.000 1.294 142 F HN -0.451 nan 8.300 nan 0.000 0.447 143 K N 2.434 122.783 120.400 -0.085 0.000 2.451 143 K HA 0.264 4.584 4.320 -0.000 0.000 0.280 143 K C -0.486 176.497 176.600 0.637 0.000 1.020 143 K CA 0.055 56.516 56.287 0.290 0.000 1.008 143 K CB 0.017 32.626 32.500 0.181 0.000 0.917 143 K HN 0.814 nan 8.250 nan 0.000 0.478 144 H N 0.950 120.371 119.070 0.586 0.000 2.977 144 H HA 0.474 5.030 4.556 -0.000 0.000 0.350 144 H C -0.794 174.787 175.328 0.421 0.000 1.238 144 H CA -1.069 55.324 56.048 0.575 0.000 1.124 144 H CB 0.975 30.985 29.762 0.413 0.000 1.866 144 H HN 0.316 nan 8.280 nan 0.000 0.550 145 I N 0.763 121.539 120.570 0.343 0.000 2.404 145 I HA 0.528 4.698 4.170 -0.000 0.000 0.293 145 I C 0.232 176.414 176.117 0.107 0.000 0.992 145 I CA -0.524 60.759 61.300 -0.029 0.000 1.149 145 I CB 1.960 39.927 38.000 -0.055 0.000 1.315 145 I HN 0.786 nan 8.210 nan 0.000 0.446 146 G N 6.592 115.397 108.800 0.008 0.000 2.667 146 G HA2 0.606 4.566 3.960 -0.000 0.000 0.298 146 G HA3 0.606 4.566 3.960 -0.000 0.000 0.298 146 G C -1.036 173.889 174.900 0.041 0.000 1.377 146 G CA -0.449 44.724 45.100 0.120 0.000 0.964 146 G HN 0.299 nan 8.290 nan 0.000 0.493 147 I N 2.178 122.791 120.570 0.072 0.000 2.297 147 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 147 I C -0.816 175.356 176.117 0.091 0.000 1.033 147 I CA -0.839 60.507 61.300 0.078 0.000 1.253 147 I CB 1.021 39.072 38.000 0.085 0.000 1.396 147 I HN 0.270 nan 8.210 nan 0.000 0.476 148 D N 6.195 126.661 120.400 0.109 0.000 2.193 148 D HA 0.436 5.076 4.640 -0.000 0.000 0.244 148 D C -0.322 176.056 176.300 0.130 0.000 1.064 148 D CA -0.187 53.886 54.000 0.121 0.000 0.845 148 D CB 2.693 43.611 40.800 0.197 0.000 1.148 148 D HN 0.105 nan 8.370 nan 0.000 0.464 149 V N 3.122 123.088 119.914 0.086 0.000 2.398 149 V HA 0.233 4.353 4.120 -0.000 0.000 0.282 149 V C 0.501 176.635 176.094 0.066 0.000 1.014 149 V CA -0.795 61.556 62.300 0.086 0.000 0.838 149 V CB 0.420 32.276 31.823 0.056 0.000 1.018 149 V HN 0.718 nan 8.190 nan 0.000 0.432 150 N N 1.540 120.331 118.700 0.151 0.000 2.857 150 N HA -0.199 4.541 4.740 -0.000 0.000 0.242 150 N C 0.226 175.711 175.510 -0.041 0.000 0.983 150 N CA 1.266 54.410 53.050 0.155 0.000 0.934 150 N CB -0.334 38.194 38.487 0.068 0.000 1.115 150 N HN 0.713 nan 8.380 nan 0.000 0.593 151 S N -1.131 114.388 115.700 -0.302 0.000 2.537 151 S HA 0.477 4.947 4.470 -0.000 0.000 0.270 151 S C 0.148 174.199 174.600 -0.916 0.000 1.142 151 S CA -0.780 56.965 58.200 -0.759 0.000 0.870 151 S CB 1.533 64.498 63.200 -0.392 0.000 1.112 151 S HN 0.169 nan 8.310 nan 0.000 0.466 152 I N 3.067 122.890 120.570 -1.245 0.000 3.001 152 I HA 0.238 4.408 4.170 -0.000 0.000 0.268 152 I C 0.954 176.746 176.117 -0.543 0.000 1.267 152 I CA 1.010 61.801 61.300 -0.849 0.000 1.472 152 I CB -0.299 37.054 38.000 -1.079 0.000 1.089 152 I HN 0.602 nan 8.210 nan 0.000 0.468 153 K N 1.360 121.487 120.400 -0.455 0.000 2.250 153 K HA 0.206 4.526 4.320 -0.000 0.000 0.285 153 K C -0.088 176.476 176.600 -0.060 0.000 1.097 153 K CA -0.184 56.018 56.287 -0.142 0.000 0.913 153 K CB 0.273 32.719 32.500 -0.090 0.000 1.179 153 K HN 0.159 nan 8.250 nan 0.000 0.462 154 S N 4.186 119.908 115.700 0.036 0.000 2.558 154 S HA -0.044 4.426 4.470 -0.000 0.000 0.291 154 S C 1.571 176.194 174.600 0.038 0.000 1.306 154 S CA -0.341 57.894 58.200 0.060 0.000 1.056 154 S CB 0.316 63.589 63.200 0.122 0.000 0.836 154 S HN 0.730 nan 8.310 nan 0.000 0.504 155 I N -1.346 119.248 120.570 0.039 0.000 2.928 155 I HA 0.280 4.450 4.170 -0.000 0.000 0.266 155 I C 0.622 176.766 176.117 0.044 0.000 1.234 155 I CA 0.756 62.076 61.300 0.033 0.000 1.483 155 I CB -0.026 37.995 38.000 0.034 0.000 1.097 155 I HN 0.396 nan 8.210 nan 0.000 0.455 156 K N 1.257 121.693 120.400 0.060 0.000 2.557 156 K HA 0.409 4.729 4.320 -0.000 0.000 0.257 156 K C -0.910 175.748 176.600 0.096 0.000 0.933 156 K CA -0.329 56.000 56.287 0.070 0.000 0.820 156 K CB 1.872 34.412 32.500 0.067 0.000 1.330 156 K HN 0.275 nan 8.250 nan 0.000 0.432 157 T N -1.301 113.322 114.554 0.114 0.000 2.864 157 T HA 0.790 5.140 4.350 -0.000 0.000 0.289 157 T C -1.009 173.826 174.700 0.224 0.000 1.082 157 T CA -0.785 61.422 62.100 0.178 0.000 1.009 157 T CB 1.804 70.749 68.868 0.129 0.000 1.234 157 T HN 0.229 nan 8.240 nan 0.000 0.526 158 V N 0.794 120.897 119.914 0.316 0.000 3.000 158 V HA 0.468 4.588 4.120 -0.000 0.000 0.300 158 V C -0.793 175.513 176.094 0.352 0.000 1.251 158 V CA -1.170 61.288 62.300 0.262 0.000 0.972 158 V CB 2.365 34.295 31.823 0.178 0.000 1.065 158 V HN 1.014 nan 8.190 nan 0.000 0.431 159 K N 2.789 123.228 120.400 0.064 0.000 2.472 159 K HA -0.012 4.308 4.320 -0.000 0.000 0.280 159 K C -0.941 175.833 176.600 0.291 0.000 1.028 159 K CA -0.046 56.190 56.287 -0.084 0.000 1.045 159 K CB 0.396 32.606 32.500 -0.482 0.000 0.902 159 K HN 0.647 nan 8.250 nan 0.000 0.478 160 W N 6.491 127.932 121.300 0.234 0.000 2.294 160 W HA 0.229 4.889 4.660 0.000 0.000 0.314 160 W C -0.664 176.036 176.519 0.302 0.000 1.044 160 W CA -1.295 56.233 57.345 0.304 0.000 1.284 160 W CB 0.554 30.250 29.460 0.393 0.000 1.231 160 W HN 0.487 nan 8.180 nan 0.000 0.419 161 D N 6.080 126.684 120.400 0.340 0.000 2.767 161 D HA -0.085 4.555 4.640 -0.000 0.000 0.231 161 D C 0.124 176.388 176.300 -0.061 0.000 1.105 161 D CA 0.063 54.123 54.000 0.100 0.000 1.024 161 D CB -0.536 40.329 40.800 0.108 0.000 1.123 161 D HN 0.473 nan 8.370 nan 0.000 0.470 162 W N 2.548 123.453 121.300 -0.659 0.000 2.314 162 W HA -0.047 4.613 4.660 -0.000 0.000 0.339 162 W C -0.105 176.106 176.519 -0.514 0.000 1.293 162 W CA -0.174 56.673 57.345 -0.830 0.000 1.288 162 W CB 0.546 29.260 29.460 -1.243 0.000 1.186 162 W HN -0.033 nan 8.180 nan 0.000 0.566 163 R N 5.775 125.501 120.500 -1.289 0.000 2.360 163 R HA 0.133 4.473 4.340 -0.000 0.000 0.318 163 R C -0.638 174.776 176.300 -1.476 0.000 0.950 163 R CA -1.163 54.141 56.100 -1.327 0.000 0.837 163 R CB 0.974 30.524 30.300 -1.250 0.000 1.165 163 R HN 0.706 nan 8.270 nan 0.000 0.458 164 N N 0.545 118.298 118.700 -1.578 0.000 2.411 164 N HA 0.003 4.743 4.740 -0.000 0.000 0.265 164 N C 0.998 176.268 175.510 -0.400 0.000 1.266 164 N CA 1.180 53.620 53.050 -1.015 0.000 0.889 164 N CB 0.390 38.461 38.487 -0.694 0.000 1.069 164 N HN 0.782 nan 8.380 nan 0.000 0.476 165 G N 1.834 110.556 108.800 -0.130 0.000 2.220 165 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.269 165 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.269 165 G C -0.115 174.757 174.900 -0.047 0.000 0.977 165 G CA 0.184 45.261 45.100 -0.040 0.000 0.634 165 G HN 0.598 nan 8.290 nan 0.000 0.539 166 E N 0.061 120.198 120.200 -0.104 0.000 2.313 166 E HA 0.492 4.842 4.350 -0.000 0.000 0.272 166 E C 0.551 177.217 176.600 0.110 0.000 1.038 166 E CA -0.612 55.773 56.400 -0.025 0.000 0.863 166 E CB 1.813 31.430 29.700 -0.140 0.000 1.060 166 E HN 0.134 nan 8.360 nan 0.000 0.402 167 V N 1.797 121.758 119.914 0.078 0.000 2.555 167 V HA 0.330 4.450 4.120 -0.000 0.000 0.286 167 V C 0.298 176.321 176.094 -0.118 0.000 1.044 167 V CA -0.270 62.020 62.300 -0.017 0.000 1.026 167 V CB 0.946 32.765 31.823 -0.008 0.000 0.981 167 V HN 0.706 nan 8.190 nan 0.000 0.480 168 A N 4.284 126.817 122.820 -0.478 0.000 2.330 168 A HA 0.697 5.017 4.320 -0.000 0.000 0.327 168 A C -0.704 176.585 177.584 -0.493 0.000 1.155 168 A CA -0.728 50.815 52.037 -0.824 0.000 0.803 168 A CB 0.776 18.965 19.000 -1.351 0.000 1.208 168 A HN 0.749 nan 8.150 nan 0.000 0.477 169 D N 1.528 121.712 120.400 -0.361 0.000 2.303 169 D HA 0.490 5.130 4.640 -0.000 0.000 0.236 169 D C -0.680 175.468 176.300 -0.253 0.000 1.068 169 D CA 0.113 53.980 54.000 -0.223 0.000 0.830 169 D CB 1.816 42.533 40.800 -0.138 0.000 1.109 169 D HN 0.171 nan 8.370 nan 0.000 0.496 170 V N 2.122 121.823 119.914 -0.354 0.000 2.555 170 V HA 0.492 4.612 4.120 -0.000 0.000 0.302 170 V C 0.026 175.890 176.094 -0.383 0.000 1.038 170 V CA -0.839 61.205 62.300 -0.427 0.000 0.887 170 V CB 2.308 33.651 31.823 -0.800 0.000 0.991 170 V HN 0.241 nan 8.190 nan 0.000 0.434 171 V N 5.812 125.613 119.914 -0.188 0.000 2.483 171 V HA 0.541 4.661 4.120 -0.000 0.000 0.297 171 V C -0.518 175.554 176.094 -0.036 0.000 1.027 171 V CA -0.292 61.952 62.300 -0.093 0.000 0.855 171 V CB 1.805 33.598 31.823 -0.051 0.000 0.995 171 V HN 0.711 nan 8.190 nan 0.000 0.424 172 I N 4.712 125.285 120.570 0.006 0.000 2.418 172 I HA 0.574 4.744 4.170 -0.000 0.000 0.287 172 I C 0.063 176.194 176.117 0.024 0.000 1.008 172 I CA -0.264 61.072 61.300 0.059 0.000 1.104 172 I CB 2.363 40.450 38.000 0.144 0.000 1.264 172 I HN 0.715 nan 8.210 nan 0.000 0.438 173 T N 2.354 116.883 114.554 -0.040 0.000 2.863 173 T HA 0.526 4.876 4.350 -0.000 0.000 0.285 173 T C -1.134 173.431 174.700 -0.226 0.000 1.009 173 T CA -0.767 61.243 62.100 -0.150 0.000 0.989 173 T CB 1.876 70.674 68.868 -0.117 0.000 1.004 173 T HN 0.396 nan 8.240 nan 0.000 0.455 174 Y N 2.168 122.103 120.300 -0.608 0.000 2.326 174 Y HA 0.538 5.088 4.550 -0.000 0.000 0.329 174 Y C -0.426 175.251 175.900 -0.372 0.000 0.973 174 Y CA -1.161 56.592 58.100 -0.579 0.000 1.162 174 Y CB 1.415 39.238 38.460 -1.062 0.000 1.147 174 Y HN 0.720 nan 8.280 nan 0.000 0.456 175 R N 5.221 125.272 120.500 -0.749 0.000 2.233 175 R HA 0.497 4.837 4.340 -0.000 0.000 0.334 175 R C 0.937 176.811 176.300 -0.709 0.000 1.037 175 R CA 0.182 55.960 56.100 -0.537 0.000 0.920 175 R CB 1.243 31.350 30.300 -0.322 0.000 1.137 175 R HN 0.915 nan 8.270 nan 0.000 0.492 176 A N 6.273 128.782 122.820 -0.519 0.000 1.884 176 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 176 A C -0.294 177.174 177.584 -0.193 0.000 1.197 176 A CA 1.358 53.230 52.037 -0.274 0.000 0.637 176 A CB -1.190 17.827 19.000 0.027 0.000 0.827 176 A HN 0.548 nan 8.150 nan 0.000 0.450 177 P HA -0.140 nan 4.420 nan 0.000 0.219 177 P C 1.085 178.316 177.300 -0.115 0.000 1.146 177 P CA 2.117 65.155 63.100 -0.104 0.000 0.808 177 P CB -0.421 31.228 31.700 -0.086 0.000 0.779 178 T N -5.274 109.178 114.554 -0.170 0.000 3.044 178 T HA 0.245 4.595 4.350 -0.000 0.000 0.260 178 T C 0.705 175.309 174.700 -0.160 0.000 1.019 178 T CA -0.434 61.581 62.100 -0.142 0.000 0.921 178 T CB -0.467 68.322 68.868 -0.131 0.000 1.053 178 T HN 0.027 nan 8.240 nan 0.000 0.533 179 K N 0.819 121.072 120.400 -0.245 0.000 3.069 179 K HA -0.148 4.172 4.320 -0.000 0.000 0.267 179 K C -0.094 176.410 176.600 -0.161 0.000 1.082 179 K CA 0.598 56.774 56.287 -0.185 0.000 0.782 179 K CB -2.105 30.395 32.500 -0.001 0.000 1.230 179 K HN 0.461 nan 8.250 nan 0.000 0.488 180 S N 1.060 116.567 115.700 -0.321 0.000 2.422 180 S HA 0.437 4.907 4.470 -0.000 0.000 0.298 180 S C -0.602 173.916 174.600 -0.137 0.000 1.118 180 S CA -0.932 57.165 58.200 -0.171 0.000 1.083 180 S CB 0.672 63.779 63.200 -0.155 0.000 0.971 180 S HN 0.302 nan 8.310 nan 0.000 0.478 181 L N 6.340 127.598 121.223 0.057 0.000 2.262 181 L HA 0.560 4.900 4.340 -0.000 0.000 0.288 181 L C -0.342 176.567 176.870 0.065 0.000 1.035 181 L CA 0.344 55.265 54.840 0.135 0.000 0.820 181 L CB 1.172 43.380 42.059 0.247 0.000 1.204 181 L HN 0.594 nan 8.230 nan 0.000 0.424 182 T N 4.439 119.010 114.554 0.028 0.000 2.797 182 T HA 0.609 4.959 4.350 -0.000 0.000 0.279 182 T C -0.653 174.074 174.700 0.045 0.000 0.991 182 T CA -0.427 61.688 62.100 0.025 0.000 0.979 182 T CB 1.583 70.447 68.868 -0.007 0.000 0.943 182 T HN 0.281 nan 8.240 nan 0.000 0.444 183 V N 2.391 122.340 119.914 0.058 0.000 2.378 183 V HA 0.361 4.481 4.120 -0.000 0.000 0.288 183 V C -0.136 175.996 176.094 0.063 0.000 1.016 183 V CA -0.857 61.489 62.300 0.076 0.000 0.840 183 V CB 1.373 33.252 31.823 0.093 0.000 0.994 183 V HN 1.043 nan 8.190 nan 0.000 0.431 184 C N 7.176 126.499 119.300 0.039 0.000 2.264 184 C HA 0.700 5.160 4.460 -0.000 0.000 0.322 184 C C -0.184 174.810 174.990 0.006 0.000 1.210 184 C CA -0.533 58.498 59.018 0.021 0.000 1.539 184 C CB -0.402 27.334 27.740 -0.007 0.000 2.167 184 C HN 0.889 nan 8.230 nan 0.000 0.463 185 L N 6.232 127.478 121.223 0.038 0.000 2.346 185 L HA 0.876 5.216 4.340 -0.000 0.000 0.276 185 L C -0.217 176.642 176.870 -0.017 0.000 1.006 185 L CA 0.367 55.207 54.840 -0.001 0.000 0.817 185 L CB 1.772 43.879 42.059 0.079 0.000 1.272 185 L HN 0.743 nan 8.230 nan 0.000 0.421 186 S N 2.239 117.863 115.700 -0.127 0.000 2.537 186 S HA 0.534 5.004 4.470 -0.000 0.000 0.270 186 S C -1.519 172.959 174.600 -0.203 0.000 1.142 186 S CA -0.680 57.473 58.200 -0.079 0.000 0.870 186 S CB 1.212 64.398 63.200 -0.023 0.000 1.112 186 S HN 0.469 nan 8.310 nan 0.000 0.466 187 Y N 2.604 122.907 120.300 0.004 0.000 2.402 187 Y HA 0.425 4.975 4.550 0.000 0.000 0.332 187 Y C -1.578 174.304 175.900 -0.030 0.000 0.960 187 Y CA -1.962 56.121 58.100 -0.029 0.000 1.228 187 Y CB 1.826 40.265 38.460 -0.035 0.000 1.120 187 Y HN 0.542 nan 8.280 nan 0.000 0.491 188 P HA -0.147 nan 4.420 nan 0.000 0.222 188 P C 1.031 178.358 177.300 0.046 0.000 1.147 188 P CA 1.255 64.382 63.100 0.045 0.000 0.790 188 P CB 0.445 32.155 31.700 0.016 0.000 0.780 189 S N 1.368 117.106 115.700 0.062 0.000 2.359 189 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 189 S C 1.289 175.888 174.600 -0.001 0.000 1.039 189 S CA 2.095 60.306 58.200 0.019 0.000 1.042 189 S CB -0.859 62.340 63.200 -0.002 0.000 0.915 189 S HN 0.419 nan 8.310 nan 0.000 0.439 190 D N -1.511 118.892 120.400 0.004 0.000 2.527 190 D HA 0.347 4.987 4.640 -0.000 0.000 0.224 190 D C 0.901 177.209 176.300 0.013 0.000 1.217 190 D CA 0.388 54.380 54.000 -0.013 0.000 0.819 190 D CB -0.332 40.434 40.800 -0.058 0.000 1.061 190 D HN 0.389 nan 8.370 nan 0.000 0.515 191 G N 0.087 108.914 108.800 0.046 0.000 2.143 191 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.248 191 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.248 191 G C 0.303 175.249 174.900 0.076 0.000 0.991 191 G CA 0.417 45.549 45.100 0.053 0.000 0.689 191 G HN 0.424 nan 8.290 nan 0.000 0.522 192 T N 1.359 115.985 114.554 0.119 0.000 2.870 192 T HA 0.531 4.881 4.350 -0.000 0.000 0.300 192 T C 0.340 175.168 174.700 0.214 0.000 0.989 192 T CA 0.849 63.042 62.100 0.155 0.000 1.139 192 T CB 1.202 70.164 68.868 0.157 0.000 0.920 192 T HN 0.430 nan 8.240 nan 0.000 0.537 193 S N 3.735 119.533 115.700 0.164 0.000 2.547 193 S HA 0.591 5.061 4.470 -0.000 0.000 0.281 193 S C -0.772 173.925 174.600 0.161 0.000 1.118 193 S CA -1.097 57.191 58.200 0.146 0.000 0.947 193 S CB 1.346 64.597 63.200 0.086 0.000 1.053 193 S HN 0.609 nan 8.310 nan 0.000 0.482 194 N N 1.520 120.327 118.700 0.178 0.000 2.249 194 N HA 0.641 5.381 4.740 -0.000 0.000 0.296 194 N C -1.321 174.270 175.510 0.134 0.000 1.051 194 N CA -0.442 52.720 53.050 0.187 0.000 0.815 194 N CB 2.187 40.854 38.487 0.301 0.000 1.487 194 N HN 0.671 nan 8.380 nan 0.000 0.475 195 I N 1.239 121.875 120.570 0.109 0.000 2.769 195 I HA 0.606 4.776 4.170 -0.000 0.000 0.298 195 I C -1.670 174.495 176.117 0.079 0.000 1.128 195 I CA -0.928 60.420 61.300 0.081 0.000 1.031 195 I CB 2.064 40.098 38.000 0.056 0.000 1.235 195 I HN 0.448 nan 8.210 nan 0.000 0.423 196 I N 4.647 125.259 120.570 0.069 0.000 2.787 196 I HA 0.543 4.713 4.170 -0.000 0.000 0.294 196 I C -1.469 174.681 176.117 0.055 0.000 1.365 196 I CA 0.245 61.585 61.300 0.067 0.000 1.029 196 I CB 2.421 40.469 38.000 0.079 0.000 1.313 196 I HN 0.530 nan 8.210 nan 0.000 0.431 197 T N 5.718 120.301 114.554 0.048 0.000 2.912 197 T HA 0.982 5.332 4.350 -0.000 0.000 0.299 197 T C -1.194 173.534 174.700 0.046 0.000 1.052 197 T CA -0.319 61.806 62.100 0.041 0.000 0.996 197 T CB 1.692 70.573 68.868 0.021 0.000 1.070 197 T HN 0.901 nan 8.240 nan 0.000 0.465 198 A N 1.507 124.359 122.820 0.054 0.000 2.587 198 A HA 0.809 5.129 4.320 -0.000 0.000 0.293 198 A C -0.641 176.982 177.584 0.065 0.000 1.087 198 A CA -0.732 51.339 52.037 0.058 0.000 0.692 198 A CB 1.642 20.684 19.000 0.070 0.000 1.291 198 A HN 0.618 nan 8.150 nan 0.000 0.407 199 S N -0.047 115.686 115.700 0.056 0.000 2.475 199 S HA 0.610 5.080 4.470 -0.000 0.000 0.281 199 S C -0.608 174.047 174.600 0.092 0.000 1.198 199 S CA -0.295 57.941 58.200 0.060 0.000 1.063 199 S CB 0.720 63.938 63.200 0.031 0.000 0.972 199 S HN 0.816 nan 8.310 nan 0.000 0.486 200 V N 3.225 123.231 119.914 0.154 0.000 2.733 200 V HA 0.339 4.459 4.120 -0.000 0.000 0.306 200 V C -0.999 175.212 176.094 0.194 0.000 1.084 200 V CA -0.947 61.447 62.300 0.157 0.000 0.905 200 V CB 2.260 34.184 31.823 0.167 0.000 1.010 200 V HN 0.756 nan 8.190 nan 0.000 0.424 201 D N 3.535 123.989 120.400 0.089 0.000 2.443 201 D HA 0.418 5.058 4.640 -0.000 0.000 0.221 201 D C 1.003 177.290 176.300 -0.020 0.000 1.097 201 D CA -0.261 53.771 54.000 0.055 0.000 0.865 201 D CB 1.285 42.079 40.800 -0.010 0.000 1.034 201 D HN 0.428 nan 8.370 nan 0.000 0.511 202 L N 3.087 124.293 121.223 -0.030 0.000 2.079 202 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 202 L C 2.364 179.104 176.870 -0.217 0.000 1.081 202 L CA 0.905 55.683 54.840 -0.103 0.000 0.752 202 L CB -0.264 41.730 42.059 -0.108 0.000 0.896 202 L HN 0.418 nan 8.230 nan 0.000 0.433 203 K N 0.427 120.575 120.400 -0.420 0.000 2.103 203 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 203 K C 1.998 178.219 176.600 -0.630 0.000 1.048 203 K CA 1.387 57.086 56.287 -0.980 0.000 0.930 203 K CB -0.031 31.978 32.500 -0.819 0.000 0.716 203 K HN 0.309 nan 8.250 nan 0.000 0.444 204 A N -0.147 122.488 122.820 -0.308 0.000 2.169 204 A HA 0.071 4.391 4.320 -0.000 0.000 0.212 204 A C 1.674 179.211 177.584 -0.079 0.000 1.153 204 A CA 0.710 52.647 52.037 -0.168 0.000 0.756 204 A CB 0.001 18.937 19.000 -0.107 0.000 0.813 204 A HN 0.271 nan 8.150 nan 0.000 0.471 205 I N -1.422 119.113 120.570 -0.059 0.000 3.565 205 I HA 0.209 4.379 4.170 -0.000 0.000 0.287 205 I C 0.176 176.329 176.117 0.061 0.000 1.193 205 I CA 0.278 61.583 61.300 0.009 0.000 1.402 205 I CB 0.291 38.301 38.000 0.015 0.000 1.284 205 I HN 0.060 nan 8.210 nan 0.000 0.454 206 L N 2.143 123.423 121.223 0.094 0.000 2.352 206 L HA 0.460 4.800 4.340 -0.000 0.000 0.269 206 L C -2.271 174.833 176.870 0.389 0.000 1.034 206 L CA -1.904 53.047 54.840 0.184 0.000 0.806 206 L CB 0.793 42.945 42.059 0.156 0.000 1.244 206 L HN -0.173 nan 8.230 nan 0.000 0.447 207 P HA 0.078 nan 4.420 nan 0.000 0.275 207 P C 0.056 177.407 177.300 0.085 0.000 1.266 207 P CA -0.337 62.917 63.100 0.256 0.000 0.793 207 P CB 0.976 32.755 31.700 0.131 0.000 1.074 208 E N -0.396 119.579 120.200 -0.376 0.000 2.085 208 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 208 E C -0.170 176.039 176.600 -0.652 0.000 0.994 208 E CA 1.360 57.177 56.400 -0.971 0.000 0.801 208 E CB -0.037 29.135 29.700 -0.880 0.000 0.743 208 E HN 0.438 nan 8.360 nan 0.000 0.453 209 W N 0.666 121.845 121.300 -0.201 0.000 2.417 209 W HA 0.338 4.998 4.660 -0.000 0.000 0.315 209 W C -0.426 176.051 176.519 -0.071 0.000 1.045 209 W CA -0.819 56.456 57.345 -0.116 0.000 1.221 209 W CB 1.219 30.614 29.460 -0.108 0.000 1.309 209 W HN -0.223 nan 8.180 nan 0.000 0.453 210 V N 0.163 120.151 119.914 0.124 0.000 3.126 210 V HA 0.817 4.937 4.120 -0.000 0.000 0.314 210 V C -0.461 175.640 176.094 0.013 0.000 1.138 210 V CA -1.082 61.244 62.300 0.044 0.000 1.034 210 V CB 1.881 33.690 31.823 -0.024 0.000 1.075 210 V HN 0.298 nan 8.190 nan 0.000 0.442 211 S N 0.684 116.343 115.700 -0.069 0.000 2.502 211 S HA 0.792 5.262 4.470 -0.000 0.000 0.304 211 S C -0.495 173.909 174.600 -0.328 0.000 1.097 211 S CA -0.391 57.730 58.200 -0.131 0.000 1.045 211 S CB 1.506 64.646 63.200 -0.099 0.000 1.019 211 S HN 1.518 nan 8.310 nan 0.000 0.481 212 V N 1.050 120.736 119.914 -0.381 0.000 2.769 212 V HA 1.115 5.235 4.120 -0.000 0.000 0.312 212 V C 0.360 176.062 176.094 -0.654 0.000 1.058 212 V CA -0.166 61.735 62.300 -0.666 0.000 0.952 212 V CB 0.998 32.467 31.823 -0.591 0.000 1.019 212 V HN 1.046 nan 8.190 nan 0.000 0.445 213 G N 1.674 109.717 108.800 -1.261 0.000 2.325 213 G HA2 0.549 4.509 3.960 -0.000 0.000 0.295 213 G HA3 0.549 4.509 3.960 -0.000 0.000 0.295 213 G C -1.963 172.095 174.900 -1.404 0.000 1.274 213 G CA -0.754 43.666 45.100 -1.135 0.000 0.857 213 G HN 0.724 nan 8.290 nan 0.000 0.499 214 F N 0.781 120.468 119.950 -0.439 0.000 2.561 214 F HA 0.838 5.365 4.527 -0.000 0.000 0.321 214 F C 0.711 176.572 175.800 0.101 0.000 1.065 214 F CA -0.298 57.587 58.000 -0.191 0.000 0.934 214 F CB 2.657 41.432 39.000 -0.374 0.000 1.215 214 F HN 0.720 nan 8.300 nan 0.000 0.471 215 S N 0.112 115.956 115.700 0.239 0.000 2.607 215 S HA 0.993 5.463 4.470 -0.000 0.000 0.273 215 S C -0.823 173.748 174.600 -0.048 0.000 1.148 215 S CA -0.496 57.735 58.200 0.051 0.000 0.833 215 S CB 2.008 65.111 63.200 -0.162 0.000 1.130 215 S HN 1.315 nan 8.310 nan 0.000 0.470 216 G N -1.076 107.698 108.800 -0.044 0.000 2.523 216 G HA2 0.731 4.691 3.960 -0.000 0.000 0.291 216 G HA3 0.731 4.691 3.960 -0.000 0.000 0.291 216 G C -0.659 174.213 174.900 -0.048 0.000 1.450 216 G CA -0.189 44.846 45.100 -0.109 0.000 0.790 216 G HN 1.512 nan 8.290 nan 0.000 0.496 217 G N -1.842 106.903 108.800 -0.092 0.000 2.698 217 G HA2 0.652 4.612 3.960 -0.000 0.000 0.293 217 G HA3 0.652 4.612 3.960 -0.000 0.000 0.293 217 G C -1.859 173.027 174.900 -0.024 0.000 1.437 217 G CA -0.461 44.621 45.100 -0.030 0.000 0.852 217 G HN 1.261 nan 8.290 nan 0.000 0.499 218 V N 1.450 121.385 119.914 0.035 0.000 2.357 218 V HA 0.490 4.610 4.120 -0.000 0.000 0.281 218 V C 1.146 177.245 176.094 0.008 0.000 1.015 218 V CA 0.329 62.669 62.300 0.068 0.000 0.827 218 V CB 1.071 32.978 31.823 0.140 0.000 1.018 218 V HN 1.096 nan 8.190 nan 0.000 0.432 219 G N 3.370 112.132 108.800 -0.062 0.000 2.464 219 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.217 219 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.217 219 G C 0.563 175.377 174.900 -0.142 0.000 1.138 219 G CA 0.186 45.210 45.100 -0.127 0.000 0.793 219 G HN 0.605 nan 8.290 nan 0.000 0.539 220 N N -0.497 118.127 118.700 -0.127 0.000 2.504 220 N HA 0.401 5.141 4.740 -0.000 0.000 0.280 220 N C 1.139 176.642 175.510 -0.011 0.000 1.052 220 N CA -0.058 52.926 53.050 -0.110 0.000 0.887 220 N CB 1.588 39.960 38.487 -0.192 0.000 1.323 220 N HN -0.049 nan 8.380 nan 0.000 0.509 221 A N 3.123 125.954 122.820 0.019 0.000 2.084 221 A HA -0.130 4.190 4.320 -0.000 0.000 0.221 221 A C 1.975 179.608 177.584 0.082 0.000 1.161 221 A CA 1.977 54.059 52.037 0.076 0.000 0.653 221 A CB -0.383 18.635 19.000 0.031 0.000 0.802 221 A HN 0.747 nan 8.150 nan 0.000 0.457 222 A N -0.664 122.177 122.820 0.035 0.000 2.067 222 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 222 A C 1.294 178.918 177.584 0.067 0.000 1.156 222 A CA 0.988 53.046 52.037 0.035 0.000 0.683 222 A CB -0.110 18.892 19.000 0.003 0.000 0.808 222 A HN 0.572 nan 8.150 nan 0.000 0.455 223 E N -0.709 119.531 120.200 0.067 0.000 3.105 223 E HA 0.223 4.573 4.350 -0.000 0.000 0.219 223 E C -0.866 175.803 176.600 0.115 0.000 1.064 223 E CA -0.677 55.767 56.400 0.074 0.000 1.342 223 E CB 0.052 29.762 29.700 0.016 0.000 1.295 223 E HN 0.535 nan 8.360 nan 0.000 0.438 224 F N 3.119 123.079 119.950 0.017 0.000 2.553 224 F HA -0.002 4.525 4.527 0.000 0.000 0.356 224 F C 0.493 176.315 175.800 0.038 0.000 1.142 224 F CA 0.358 58.378 58.000 0.032 0.000 1.322 224 F CB 0.496 39.513 39.000 0.027 0.000 1.126 224 F HN 0.115 nan 8.300 nan 0.000 0.599 225 E N 2.128 121.697 120.200 -1.053 0.000 2.388 225 E HA 0.366 4.716 4.350 -0.000 0.000 0.280 225 E C -1.610 174.308 176.600 -1.136 0.000 1.019 225 E CA -1.028 54.877 56.400 -0.825 0.000 0.806 225 E CB 1.300 30.767 29.700 -0.389 0.000 1.246 225 E HN 0.587 nan 8.360 nan 0.000 0.443 226 T N -0.682 113.456 114.554 -0.692 0.000 2.899 226 T HA 0.388 4.738 4.350 -0.000 0.000 0.284 226 T C -0.180 174.190 174.700 -0.551 0.000 1.004 226 T CA -0.622 61.213 62.100 -0.442 0.000 1.043 226 T CB 0.755 69.564 68.868 -0.099 0.000 1.013 226 T HN 0.555 nan 8.240 nan 0.000 0.518 227 H N 1.254 120.329 119.070 0.009 0.000 2.429 227 H HA 0.298 4.854 4.556 -0.000 0.000 0.231 227 H C -1.226 174.114 175.328 0.019 0.000 1.416 227 H CA -0.669 55.408 56.048 0.048 0.000 1.443 227 H CB 0.365 30.132 29.762 0.007 0.000 1.591 227 H HN 0.623 nan 8.280 nan 0.000 0.507 228 D N 2.173 122.648 120.400 0.125 0.000 2.233 228 D HA 0.159 4.799 4.640 -0.000 0.000 0.240 228 D C 0.423 176.768 176.300 0.075 0.000 1.074 228 D CA -0.458 53.585 54.000 0.073 0.000 0.838 228 D CB 2.891 43.743 40.800 0.088 0.000 1.124 228 D HN 0.253 nan 8.370 nan 0.000 0.475 229 V N 1.489 121.364 119.914 -0.065 0.000 2.427 229 V HA 0.238 4.358 4.120 -0.000 0.000 0.286 229 V C 0.157 176.356 176.094 0.175 0.000 1.034 229 V CA -0.467 61.798 62.300 -0.058 0.000 0.893 229 V CB 1.328 32.799 31.823 -0.586 0.000 0.982 229 V HN 0.324 nan 8.190 nan 0.000 0.452 230 L N 4.721 126.123 121.223 0.298 0.000 2.253 230 L HA 0.365 4.705 4.340 -0.000 0.000 0.205 230 L C 1.261 178.407 176.870 0.460 0.000 1.078 230 L CA 1.538 56.593 54.840 0.358 0.000 0.805 230 L CB -0.553 41.643 42.059 0.228 0.000 0.963 230 L HN 1.085 nan 8.230 nan 0.000 0.459 231 S N -3.182 112.807 115.700 0.480 0.000 2.607 231 S HA 0.588 5.058 4.470 -0.000 0.000 0.273 231 S C -1.939 173.081 174.600 0.700 0.000 1.148 231 S CA -0.721 57.733 58.200 0.423 0.000 0.833 231 S CB 2.204 65.576 63.200 0.287 0.000 1.130 231 S HN 0.090 nan 8.310 nan 0.000 0.470 232 W N 1.761 123.333 121.300 0.454 0.000 3.544 232 W HA 0.588 5.248 4.660 0.000 0.000 0.326 232 W C -2.688 174.107 176.519 0.460 0.000 1.137 232 W CA -1.297 56.420 57.345 0.619 0.000 1.252 232 W CB 0.955 30.967 29.460 0.920 0.000 1.302 232 W HN 0.849 nan 8.180 nan 0.000 0.467 233 Y N 7.391 127.900 120.300 0.348 0.000 2.429 233 Y HA 0.758 5.308 4.550 -0.000 0.000 0.342 233 Y C -1.875 173.883 175.900 -0.236 0.000 1.004 233 Y CA -1.747 56.306 58.100 -0.080 0.000 1.075 233 Y CB 1.372 39.825 38.460 -0.013 0.000 1.214 233 Y HN 0.262 nan 8.280 nan 0.000 0.455 234 F N 4.134 123.051 119.950 -1.721 0.000 2.628 234 F HA 0.577 5.104 4.527 0.000 0.000 0.309 234 F C -1.505 173.404 175.800 -1.485 0.000 1.108 234 F CA -0.225 56.884 58.000 -1.484 0.000 0.971 234 F CB 1.991 39.981 39.000 -1.684 0.000 1.279 234 F HN 0.566 nan 8.300 nan 0.000 0.441 235 T N 3.371 116.940 114.554 -1.642 0.000 3.041 235 T HA 0.658 5.008 4.350 -0.000 0.000 0.321 235 T C -1.592 172.573 174.700 -0.891 0.000 1.184 235 T CA -0.065 61.433 62.100 -1.003 0.000 1.050 235 T CB 1.137 69.659 68.868 -0.576 0.000 1.159 235 T HN 1.115 nan 8.240 nan 0.000 0.469 236 S N 3.751 119.183 115.700 -0.447 0.000 2.632 236 S HA 0.765 5.235 4.470 -0.000 0.000 0.289 236 S C -1.261 173.307 174.600 -0.054 0.000 1.115 236 S CA -0.770 57.336 58.200 -0.157 0.000 0.889 236 S CB 2.095 65.317 63.200 0.035 0.000 1.116 236 S HN 0.906 nan 8.310 nan 0.000 0.486 237 N N 1.146 119.851 118.700 0.008 0.000 2.554 237 N HA 0.219 4.959 4.740 -0.000 0.000 0.271 237 N C -1.944 173.584 175.510 0.030 0.000 1.081 237 N CA -0.427 52.627 53.050 0.006 0.000 0.994 237 N CB 1.411 39.889 38.487 -0.015 0.000 1.641 237 N HN 0.718 nan 8.380 nan 0.000 0.511 238 L N 2.812 124.047 121.223 0.020 0.000 2.283 238 L HA 0.515 4.855 4.340 -0.000 0.000 0.287 238 L C 0.527 177.411 176.870 0.023 0.000 1.073 238 L CA 0.508 55.364 54.840 0.027 0.000 0.822 238 L CB 0.563 42.625 42.059 0.004 0.000 1.186 238 L HN 0.872 nan 8.230 nan 0.000 0.436 239 E N 0.000 120.217 120.200 0.029 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