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 1qnw_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 0.000 174.604 174.600 0.006 0.000 1.055 3 S CA 0.000 58.203 58.200 0.006 0.000 1.107 3 S CB 0.000 63.200 63.200 0.001 0.000 0.593 4 D N 2.949 123.349 120.400 -0.000 0.000 2.703 4 D HA 0.150 4.790 4.640 0.000 0.000 0.225 4 D C 0.377 176.680 176.300 0.005 0.000 1.119 4 D CA 0.341 54.338 54.000 -0.005 0.000 0.845 4 D CB 0.454 41.241 40.800 -0.023 0.000 1.182 4 D HN 0.391 nan 8.370 nan 0.000 0.493 5 D N 0.653 121.060 120.400 0.012 0.000 2.106 5 D HA -0.101 4.539 4.640 0.000 0.000 0.191 5 D C 0.763 177.090 176.300 0.046 0.000 0.997 5 D CA 1.108 55.128 54.000 0.032 0.000 0.834 5 D CB 0.059 40.880 40.800 0.034 0.000 0.956 5 D HN 0.245 nan 8.370 nan 0.000 0.448 6 L N -1.598 119.643 121.223 0.029 0.000 2.466 6 L HA 0.528 4.868 4.340 0.000 0.000 0.258 6 L C -1.576 175.257 176.870 -0.063 0.000 0.973 6 L CA -0.475 54.390 54.840 0.042 0.000 0.826 6 L CB 2.550 44.691 42.059 0.136 0.000 1.372 6 L HN -0.184 nan 8.230 nan 0.000 0.409 7 S N 3.202 118.852 115.700 -0.083 0.000 2.616 7 S HA 0.744 5.214 4.470 0.000 0.000 0.276 7 S C -1.481 172.998 174.600 -0.202 0.000 1.159 7 S CA -0.484 57.564 58.200 -0.254 0.000 1.000 7 S CB 0.299 63.411 63.200 -0.146 0.000 1.117 7 S HN 0.714 nan 8.310 nan 0.000 0.464 8 F N 2.474 122.142 119.950 -0.471 0.000 2.603 8 F HA 0.886 5.413 4.527 0.000 0.000 0.317 8 F C -0.726 174.699 175.800 -0.626 0.000 1.066 8 F CA -1.041 56.615 58.000 -0.573 0.000 0.941 8 F CB 1.348 39.852 39.000 -0.826 0.000 1.291 8 F HN 0.521 nan 8.300 nan 0.000 0.472 9 N N 1.049 119.558 118.700 -0.318 0.000 2.478 9 N HA 0.536 5.276 4.740 0.000 0.000 0.291 9 N C -2.372 172.965 175.510 -0.287 0.000 1.090 9 N CA -0.431 52.496 53.050 -0.205 0.000 0.911 9 N CB 1.212 39.750 38.487 0.085 0.000 1.546 9 N HN 0.551 nan 8.380 nan 0.000 0.500 10 F N 2.015 122.031 119.950 0.110 0.000 2.347 10 F HA 0.361 4.888 4.527 0.000 0.000 0.366 10 F C 0.915 176.659 175.800 -0.094 0.000 1.107 10 F CA -0.985 56.974 58.000 -0.067 0.000 1.058 10 F CB 1.466 40.301 39.000 -0.275 0.000 1.236 10 F HN 0.485 nan 8.300 nan 0.000 0.456 11 D N 1.507 121.967 120.400 0.101 0.000 2.269 11 D HA -0.052 4.588 4.640 0.000 0.000 0.208 11 D C 0.772 177.088 176.300 0.027 0.000 0.963 11 D CA 1.201 55.242 54.000 0.069 0.000 0.864 11 D CB 0.585 41.421 40.800 0.060 0.000 0.936 11 D HN 0.454 nan 8.370 nan 0.000 0.505 12 K N -1.088 119.276 120.400 -0.061 0.000 2.615 12 K HA 0.300 4.620 4.320 0.000 0.000 0.291 12 K C -1.707 174.732 176.600 -0.269 0.000 1.017 12 K CA -0.598 55.645 56.287 -0.073 0.000 0.882 12 K CB 1.039 33.568 32.500 0.049 0.000 1.522 12 K HN -0.288 nan 8.250 nan 0.000 0.412 13 F N 0.826 120.851 119.950 0.125 0.000 2.523 13 F HA 0.534 5.061 4.527 0.000 0.000 0.329 13 F C -0.085 175.755 175.800 0.067 0.000 1.061 13 F CA -0.756 57.284 58.000 0.067 0.000 0.967 13 F CB 1.986 41.025 39.000 0.065 0.000 1.218 13 F HN 0.193 nan 8.300 nan 0.000 0.480 14 V N -0.183 119.875 119.914 0.240 0.000 2.680 14 V HA 0.635 4.755 4.120 0.000 0.000 0.309 14 V C -2.735 173.442 176.094 0.138 0.000 1.052 14 V CA -2.880 59.512 62.300 0.154 0.000 0.908 14 V CB 1.462 33.350 31.823 0.110 0.000 1.001 14 V HN 0.527 nan 8.190 nan 0.000 0.431 15 P HA 0.052 nan 4.420 nan 0.000 0.261 15 P C -0.180 177.126 177.300 0.011 0.000 1.183 15 P CA 0.718 63.827 63.100 0.016 0.000 0.761 15 P CB -0.151 31.549 31.700 0.000 0.000 0.785 16 N N -0.283 118.385 118.700 -0.054 0.000 2.708 16 N HA -0.207 4.533 4.740 0.000 0.000 0.255 16 N C -0.092 175.503 175.510 0.141 0.000 1.046 16 N CA 0.467 53.515 53.050 -0.003 0.000 0.715 16 N CB -1.332 37.142 38.487 -0.022 0.000 0.895 16 N HN 0.607 nan 8.380 nan 0.000 0.545 17 Q N 0.608 120.571 119.800 0.272 0.000 2.286 17 Q HA 0.106 4.446 4.340 0.000 0.000 0.267 17 Q C 0.793 176.908 176.000 0.191 0.000 1.028 17 Q CA -0.135 55.797 55.803 0.216 0.000 0.901 17 Q CB 0.686 29.555 28.738 0.218 0.000 1.183 17 Q HN 0.167 nan 8.270 nan 0.000 0.392 18 K N 1.745 122.208 120.400 0.104 0.000 2.283 18 K HA -0.107 4.213 4.320 0.000 0.000 0.202 18 K C 0.789 177.385 176.600 -0.005 0.000 1.048 18 K CA 0.992 57.314 56.287 0.058 0.000 0.948 18 K CB 0.148 32.671 32.500 0.039 0.000 0.742 18 K HN 0.631 nan 8.250 nan 0.000 0.458 19 N N 0.146 118.840 118.700 -0.010 0.000 2.313 19 N HA -0.002 4.738 4.740 0.000 0.000 0.207 19 N C -0.522 174.903 175.510 -0.141 0.000 1.141 19 N CA 0.162 53.164 53.050 -0.080 0.000 0.830 19 N CB 0.283 38.800 38.487 0.051 0.000 1.008 19 N HN -0.058 nan 8.380 nan 0.000 0.481 20 I N 1.193 121.656 120.570 -0.177 0.000 2.498 20 I HA 0.381 4.551 4.170 0.000 0.000 0.290 20 I C -0.251 175.563 176.117 -0.504 0.000 1.032 20 I CA -0.981 60.105 61.300 -0.357 0.000 1.073 20 I CB 2.014 39.676 38.000 -0.563 0.000 1.251 20 I HN -0.068 nan 8.210 nan 0.000 0.426 21 I N 6.085 126.404 120.570 -0.419 0.000 2.304 21 I HA 0.247 4.417 4.170 0.000 0.000 0.291 21 I C -0.640 175.268 176.117 -0.349 0.000 1.018 21 I CA -0.354 60.781 61.300 -0.275 0.000 1.260 21 I CB 0.485 38.393 38.000 -0.154 0.000 1.390 21 I HN 0.260 nan 8.210 nan 0.000 0.475 22 F N 5.180 125.123 119.950 -0.013 0.000 2.410 22 F HA 0.430 4.957 4.527 0.000 0.000 0.349 22 F C 0.427 176.223 175.800 -0.007 0.000 1.117 22 F CA -0.407 57.587 58.000 -0.010 0.000 1.104 22 F CB 0.897 39.887 39.000 -0.016 0.000 1.122 22 F HN 0.392 nan 8.300 nan 0.000 0.483 23 Q N 1.638 121.529 119.800 0.151 0.000 2.365 23 Q HA 0.621 4.961 4.340 0.000 0.000 0.269 23 Q C 0.500 176.548 176.000 0.081 0.000 1.061 23 Q CA -0.529 55.326 55.803 0.086 0.000 0.816 23 Q CB 2.472 31.236 28.738 0.043 0.000 1.325 23 Q HN 0.911 nan 8.270 nan 0.000 0.446 24 G N 2.260 111.092 108.800 0.053 0.000 2.556 24 G HA2 -0.305 3.655 3.960 0.000 0.000 0.283 24 G HA3 -0.305 3.655 3.960 0.000 0.000 0.283 24 G C -0.077 174.852 174.900 0.049 0.000 1.177 24 G CA 0.300 45.424 45.100 0.041 0.000 0.978 24 G HN 0.728 nan 8.290 nan 0.000 0.554 25 D N 1.936 122.366 120.400 0.051 0.000 2.339 25 D HA 0.443 5.083 4.640 0.000 0.000 0.217 25 D C 1.483 177.816 176.300 0.055 0.000 1.050 25 D CA 0.897 54.925 54.000 0.047 0.000 0.856 25 D CB -0.138 40.694 40.800 0.054 0.000 0.922 25 D HN 0.872 nan 8.370 nan 0.000 0.518 26 A N 1.009 123.886 122.820 0.095 0.000 2.498 26 A HA 0.424 4.744 4.320 0.000 0.000 0.239 26 A C 0.733 178.375 177.584 0.098 0.000 1.068 26 A CA 0.171 52.294 52.037 0.143 0.000 0.766 26 A CB 0.216 19.351 19.000 0.225 0.000 1.003 26 A HN 0.190 nan 8.150 nan 0.000 0.497 27 S N 0.022 115.730 115.700 0.014 0.000 2.615 27 S HA 0.517 4.987 4.470 0.000 0.000 0.268 27 S C -1.040 173.481 174.600 -0.132 0.000 1.146 27 S CA -0.081 57.946 58.200 -0.287 0.000 0.818 27 S CB 0.867 63.905 63.200 -0.269 0.000 1.111 27 S HN 2.097 nan 8.310 nan 0.000 0.465 28 V N 2.185 121.985 119.914 -0.190 0.000 2.448 28 V HA 0.799 4.919 4.120 0.000 0.000 0.295 28 V C 0.334 176.411 176.094 -0.029 0.000 1.025 28 V CA 0.317 62.593 62.300 -0.040 0.000 0.859 28 V CB 1.201 33.069 31.823 0.077 0.000 0.988 28 V HN 1.553 nan 8.190 nan 0.000 0.431 29 S N 3.892 119.599 115.700 0.012 0.000 2.617 29 S HA 0.136 4.606 4.470 0.000 0.000 0.259 29 S C 1.370 175.992 174.600 0.038 0.000 1.301 29 S CA 0.316 58.528 58.200 0.021 0.000 0.984 29 S CB 0.954 64.177 63.200 0.038 0.000 0.954 29 S HN 1.344 nan 8.310 nan 0.000 0.572 30 T N -2.503 112.070 114.554 0.032 0.000 3.035 30 T HA -0.042 4.308 4.350 0.000 0.000 0.268 30 T C 1.453 176.185 174.700 0.053 0.000 1.109 30 T CA 1.096 63.219 62.100 0.037 0.000 1.119 30 T CB -1.320 67.563 68.868 0.026 0.000 0.900 30 T HN 0.840 nan 8.240 nan 0.000 0.503 31 T N -1.664 112.926 114.554 0.062 0.000 3.129 31 T HA 0.462 4.812 4.350 0.000 0.000 0.251 31 T C 1.714 176.474 174.700 0.100 0.000 1.117 31 T CA 0.150 62.293 62.100 0.072 0.000 1.034 31 T CB -0.408 68.500 68.868 0.068 0.000 0.968 31 T HN 0.833 nan 8.240 nan 0.000 0.526 32 G N 0.821 109.692 108.800 0.118 0.000 2.137 32 G HA2 -0.167 3.793 3.960 0.000 0.000 0.237 32 G HA3 -0.167 3.793 3.960 0.000 0.000 0.237 32 G C 0.049 175.109 174.900 0.266 0.000 1.002 32 G CA 0.085 45.292 45.100 0.179 0.000 0.702 32 G HN 1.399 nan 8.290 nan 0.000 0.515 33 V N -0.917 119.115 119.914 0.198 0.000 2.581 33 V HA 0.860 4.980 4.120 0.000 0.000 0.303 33 V C 0.327 176.449 176.094 0.047 0.000 1.041 33 V CA -1.320 61.098 62.300 0.196 0.000 0.907 33 V CB 1.808 33.717 31.823 0.143 0.000 0.994 33 V HN 0.969 nan 8.190 nan 0.000 0.442 34 L N 5.774 126.902 121.223 -0.158 0.000 2.342 34 L HA 0.444 4.784 4.340 0.000 0.000 0.285 34 L C 0.316 177.087 176.870 -0.164 0.000 1.095 34 L CA 0.606 55.229 54.840 -0.361 0.000 0.843 34 L CB 0.403 41.895 42.059 -0.944 0.000 1.201 34 L HN 0.839 nan 8.230 nan 0.000 0.445 35 Q N 4.184 123.949 119.800 -0.059 0.000 2.503 35 Q HA 0.125 4.465 4.340 0.000 0.000 0.227 35 Q C 1.166 177.179 176.000 0.021 0.000 1.109 35 Q CA -0.063 55.743 55.803 0.004 0.000 0.922 35 Q CB 1.388 30.149 28.738 0.037 0.000 1.249 35 Q HN 0.788 nan 8.270 nan 0.000 0.530 36 V N 0.545 120.467 119.914 0.012 0.000 2.913 36 V HA -0.031 4.089 4.120 0.000 0.000 0.260 36 V C 0.574 176.717 176.094 0.081 0.000 1.098 36 V CA 1.260 63.582 62.300 0.038 0.000 1.121 36 V CB 0.475 32.300 31.823 0.002 0.000 0.714 36 V HN 0.501 nan 8.190 nan 0.000 0.487 37 T N 0.941 115.568 114.554 0.122 0.000 2.856 37 T HA 0.354 4.704 4.350 0.000 0.000 0.283 37 T C -0.527 174.265 174.700 0.154 0.000 1.008 37 T CA -0.597 61.600 62.100 0.162 0.000 0.997 37 T CB 1.661 70.717 68.868 0.313 0.000 0.992 37 T HN 0.544 nan 8.240 nan 0.000 0.454 38 K N 2.732 123.228 120.400 0.161 0.000 2.379 38 K HA 0.373 4.693 4.320 0.000 0.000 0.284 38 K C -0.259 176.500 176.600 0.266 0.000 1.044 38 K CA -0.475 55.907 56.287 0.158 0.000 0.974 38 K CB 0.248 32.815 32.500 0.112 0.000 0.962 38 K HN 0.415 nan 8.250 nan 0.000 0.474 39 V N 1.926 121.968 119.914 0.214 0.000 2.334 39 V HA 0.611 4.731 4.120 0.000 0.000 0.281 39 V C -0.739 175.398 176.094 0.073 0.000 1.016 39 V CA -0.347 62.114 62.300 0.269 0.000 0.832 39 V CB 0.962 32.950 31.823 0.275 0.000 0.999 39 V HN 0.787 nan 8.190 nan 0.000 0.439 40 S N 2.888 118.555 115.700 -0.055 0.000 2.569 40 S HA 0.815 5.285 4.470 0.000 0.000 0.280 40 S C 0.881 175.394 174.600 -0.145 0.000 1.111 40 S CA -0.191 57.961 58.200 -0.079 0.000 0.887 40 S CB 1.838 65.005 63.200 -0.056 0.000 1.095 40 S HN 1.438 nan 8.310 nan 0.000 0.476 41 K N 0.998 121.343 120.400 -0.093 0.000 2.001 41 K HA 0.004 4.324 4.320 0.000 0.000 0.223 41 K C -1.101 175.424 176.600 -0.125 0.000 1.055 41 K CA 2.030 58.262 56.287 -0.092 0.000 0.965 41 K CB -2.689 29.777 32.500 -0.056 0.000 0.730 41 K HN 0.811 nan 8.250 nan 0.000 0.449 42 P HA 0.234 nan 4.420 nan 0.000 0.297 42 P C -0.605 176.602 177.300 -0.156 0.000 1.331 42 P CA -0.193 62.839 63.100 -0.113 0.000 0.803 42 P CB 0.847 32.505 31.700 -0.071 0.000 0.929 43 T N 0.607 115.025 114.554 -0.226 0.000 2.903 43 T HA 0.366 4.716 4.350 0.000 0.000 0.314 43 T C 0.275 174.908 174.700 -0.113 0.000 1.078 43 T CA -0.043 61.882 62.100 -0.291 0.000 1.114 43 T CB 0.568 69.193 68.868 -0.406 0.000 0.987 43 T HN 0.542 nan 8.240 nan 0.000 0.548 44 T N -0.033 114.502 114.554 -0.032 0.000 2.821 44 T HA 0.440 4.790 4.350 0.000 0.000 0.306 44 T C -0.371 174.385 174.700 0.093 0.000 1.313 44 T CA -0.656 61.461 62.100 0.028 0.000 1.012 44 T CB 1.540 70.416 68.868 0.012 0.000 1.298 44 T HN 0.819 nan 8.240 nan 0.000 0.502 45 T N 2.413 117.003 114.554 0.060 0.000 2.932 45 T HA 0.516 4.866 4.350 0.000 0.000 0.312 45 T C -0.328 174.415 174.700 0.071 0.000 1.071 45 T CA 0.129 62.264 62.100 0.058 0.000 1.128 45 T CB 0.657 69.539 68.868 0.023 0.000 0.984 45 T HN 0.644 nan 8.240 nan 0.000 0.549 46 S N 1.471 117.217 115.700 0.076 0.000 2.537 46 S HA 0.693 5.163 4.470 0.000 0.000 0.271 46 S C -1.774 172.861 174.600 0.057 0.000 1.148 46 S CA -0.811 57.436 58.200 0.077 0.000 0.868 46 S CB 0.763 64.037 63.200 0.123 0.000 1.115 46 S HN 0.584 nan 8.310 nan 0.000 0.461 47 I N 2.283 122.880 120.570 0.045 0.000 2.607 47 I HA 0.661 4.831 4.170 0.000 0.000 0.290 47 I C 0.078 176.216 176.117 0.035 0.000 1.129 47 I CA -0.553 60.764 61.300 0.029 0.000 1.042 47 I CB 2.310 40.314 38.000 0.006 0.000 1.242 47 I HN 0.792 nan 8.210 nan 0.000 0.421 48 G N 5.324 114.146 108.800 0.036 0.000 2.718 48 G HA2 0.767 4.727 3.960 0.000 0.000 0.295 48 G HA3 0.767 4.727 3.960 0.000 0.000 0.295 48 G C -1.576 173.354 174.900 0.051 0.000 1.421 48 G CA -0.704 44.426 45.100 0.051 0.000 0.902 48 G HN 0.497 nan 8.290 nan 0.000 0.501 49 R N -0.429 120.112 120.500 0.069 0.000 2.698 49 R HA 0.778 5.118 4.340 0.000 0.000 0.275 49 R C -1.213 175.133 176.300 0.077 0.000 1.001 49 R CA -0.998 55.159 56.100 0.095 0.000 0.896 49 R CB 2.667 33.020 30.300 0.089 0.000 1.218 49 R HN 0.839 nan 8.270 nan 0.000 0.462 50 A N 3.353 126.200 122.820 0.045 0.000 2.375 50 A HA 0.616 4.936 4.320 0.000 0.000 0.295 50 A C -0.963 176.553 177.584 -0.113 0.000 1.066 50 A CA -0.680 51.298 52.037 -0.098 0.000 0.722 50 A CB 0.967 19.894 19.000 -0.123 0.000 1.206 50 A HN 0.545 nan 8.150 nan 0.000 0.435 51 L N 1.523 122.661 121.223 -0.141 0.000 2.333 51 L HA 0.485 4.825 4.340 0.000 0.000 0.269 51 L C -0.386 176.479 176.870 -0.007 0.000 1.010 51 L CA -1.097 53.682 54.840 -0.103 0.000 0.818 51 L CB 1.487 43.476 42.059 -0.116 0.000 1.306 51 L HN 0.763 nan 8.230 nan 0.000 0.430 52 Y N 1.093 121.372 120.300 -0.035 0.000 2.442 52 Y HA 0.192 4.742 4.550 -0.000 0.000 0.330 52 Y C 1.092 176.896 175.900 -0.160 0.000 1.129 52 Y CA -0.129 57.896 58.100 -0.125 0.000 1.365 52 Y CB 1.523 39.801 38.460 -0.303 0.000 1.233 52 Y HN 0.713 nan 8.280 nan 0.000 0.529 53 A N 5.148 127.542 122.820 -0.710 0.000 2.032 53 A HA 0.105 4.425 4.320 0.000 0.000 0.221 53 A C 1.109 178.371 177.584 -0.537 0.000 1.165 53 A CA 1.315 53.017 52.037 -0.558 0.000 0.645 53 A CB -0.922 17.811 19.000 -0.444 0.000 0.807 53 A HN 0.901 nan 8.150 nan 0.000 0.453 54 A N -0.124 122.213 122.820 -0.805 0.000 2.304 54 A HA 0.651 4.971 4.320 0.000 0.000 0.323 54 A C -2.675 174.865 177.584 -0.073 0.000 1.195 54 A CA -1.782 50.047 52.037 -0.347 0.000 0.826 54 A CB 0.476 19.329 19.000 -0.245 0.000 1.184 54 A HN 0.159 nan 8.150 nan 0.000 0.496 55 P HA 0.407 nan 4.420 nan 0.000 0.272 55 P C -0.832 176.663 177.300 0.325 0.000 1.240 55 P CA 0.074 63.270 63.100 0.159 0.000 0.791 55 P CB 0.494 32.298 31.700 0.173 0.000 0.978 56 I N 0.556 121.297 120.570 0.285 0.000 2.545 56 I HA 0.267 4.437 4.170 0.000 0.000 0.292 56 I C 0.175 176.224 176.117 -0.114 0.000 1.040 56 I CA -0.810 60.593 61.300 0.171 0.000 1.068 56 I CB 2.034 40.092 38.000 0.096 0.000 1.251 56 I HN 0.233 nan 8.210 nan 0.000 0.424 57 Q N 4.407 123.894 119.800 -0.522 0.000 2.361 57 Q HA 0.219 4.559 4.340 0.000 0.000 0.250 57 Q C 0.320 176.065 176.000 -0.425 0.000 1.023 57 Q CA -0.119 55.061 55.803 -1.038 0.000 0.915 57 Q CB 0.906 28.819 28.738 -1.374 0.000 1.238 57 Q HN 0.654 nan 8.270 nan 0.000 0.451 58 I N 5.710 126.103 120.570 -0.295 0.000 3.030 58 I HA 0.098 4.268 4.170 0.000 0.000 0.270 58 I C -0.515 175.697 176.117 0.159 0.000 1.211 58 I CA 0.490 61.786 61.300 -0.006 0.000 1.479 58 I CB 0.297 38.341 38.000 0.074 0.000 1.105 58 I HN 0.630 nan 8.210 nan 0.000 0.447 59 W N -0.773 120.426 121.300 -0.167 0.000 3.275 59 W HA 0.402 5.062 4.660 -0.000 0.000 0.306 59 W C -1.869 174.565 176.519 -0.143 0.000 1.259 59 W CA -1.218 56.065 57.345 -0.103 0.000 1.194 59 W CB 0.320 29.755 29.460 -0.042 0.000 1.375 59 W HN -0.196 nan 8.180 nan 0.000 0.564 60 D N 1.213 121.683 120.400 0.116 0.000 2.308 60 D HA 0.338 4.978 4.640 0.000 0.000 0.242 60 D C 1.147 177.529 176.300 0.137 0.000 1.059 60 D CA -0.180 53.792 54.000 -0.047 0.000 0.830 60 D CB 2.219 43.019 40.800 0.000 0.000 1.161 60 D HN 0.347 nan 8.370 nan 0.000 0.494 61 S N 2.994 118.657 115.700 -0.062 0.000 2.461 61 S HA -0.045 4.426 4.470 0.000 0.000 0.228 61 S C 1.909 176.589 174.600 0.133 0.000 1.005 61 S CA 0.185 58.480 58.200 0.159 0.000 0.942 61 S CB -0.268 62.936 63.200 0.007 0.000 0.776 61 S HN 0.591 nan 8.310 nan 0.000 0.514 62 I N 2.654 123.263 120.570 0.066 0.000 2.141 62 I HA -0.139 4.031 4.170 0.000 0.000 0.236 62 I C 3.083 179.243 176.117 0.072 0.000 1.071 62 I CA 1.707 63.043 61.300 0.059 0.000 1.345 62 I CB -0.904 37.119 38.000 0.038 0.000 1.066 62 I HN 0.486 nan 8.210 nan 0.000 0.406 63 T N -1.865 112.732 114.554 0.072 0.000 3.043 63 T HA 0.181 4.531 4.350 0.000 0.000 0.263 63 T C 1.651 176.405 174.700 0.090 0.000 1.094 63 T CA 0.683 62.824 62.100 0.069 0.000 1.127 63 T CB 0.260 69.161 68.868 0.055 0.000 0.905 63 T HN 0.630 nan 8.240 nan 0.000 0.490 64 G N 1.513 110.398 108.800 0.142 0.000 2.199 64 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 64 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 64 G C 0.095 175.083 174.900 0.148 0.000 0.982 64 G CA 0.162 45.357 45.100 0.159 0.000 0.632 64 G HN 0.684 nan 8.290 nan 0.000 0.529 65 K N 0.216 120.695 120.400 0.132 0.000 2.469 65 K HA 0.427 4.747 4.320 0.000 0.000 0.274 65 K C 0.256 176.958 176.600 0.171 0.000 0.983 65 K CA 0.168 56.523 56.287 0.113 0.000 0.974 65 K CB 1.352 33.901 32.500 0.082 0.000 0.913 65 K HN 0.102 nan 8.250 nan 0.000 0.493 66 V N 1.611 121.611 119.914 0.143 0.000 2.715 66 V HA 0.442 4.562 4.120 0.000 0.000 0.310 66 V C -0.212 175.990 176.094 0.181 0.000 1.054 66 V CA -1.069 61.347 62.300 0.193 0.000 0.928 66 V CB 1.739 33.658 31.823 0.161 0.000 1.007 66 V HN 0.913 nan 8.190 nan 0.000 0.437 67 A N 2.709 125.662 122.820 0.221 0.000 2.327 67 A HA 0.714 5.034 4.320 0.000 0.000 0.283 67 A C 0.238 178.005 177.584 0.306 0.000 1.127 67 A CA -0.196 51.966 52.037 0.208 0.000 0.810 67 A CB 0.602 19.710 19.000 0.181 0.000 1.066 67 A HN 0.738 nan 8.150 nan 0.000 0.492 68 S N 0.442 116.259 115.700 0.195 0.000 2.541 68 S HA 0.771 5.241 4.470 0.000 0.000 0.283 68 S C -0.688 174.010 174.600 0.163 0.000 1.196 68 S CA -0.236 58.045 58.200 0.136 0.000 1.062 68 S CB 0.545 63.732 63.200 -0.022 0.000 1.009 68 S HN 0.798 nan 8.310 nan 0.000 0.502 69 F N -0.205 119.783 119.950 0.063 0.000 2.645 69 F HA 0.932 5.459 4.527 -0.000 0.000 0.310 69 F C -0.826 174.880 175.800 -0.157 0.000 1.102 69 F CA -1.416 56.497 58.000 -0.146 0.000 0.952 69 F CB 0.924 39.813 39.000 -0.185 0.000 1.326 69 F HN 0.605 nan 8.300 nan 0.000 0.456 70 A N 1.247 124.013 122.820 -0.090 0.000 2.455 70 A HA 0.778 5.098 4.320 0.000 0.000 0.300 70 A C -1.166 176.348 177.584 -0.115 0.000 1.040 70 A CA -0.566 51.429 52.037 -0.069 0.000 0.697 70 A CB 1.703 20.666 19.000 -0.062 0.000 1.265 70 A HN 1.135 nan 8.150 nan 0.000 0.407 71 T N 0.092 114.692 114.554 0.076 0.000 2.916 71 T HA 0.724 5.074 4.350 0.000 0.000 0.305 71 T C -1.112 173.744 174.700 0.259 0.000 1.119 71 T CA -0.163 62.042 62.100 0.176 0.000 1.008 71 T CB 1.489 70.556 68.868 0.332 0.000 1.129 71 T HN 1.387 nan 8.240 nan 0.000 0.480 72 S N 2.649 118.608 115.700 0.431 0.000 2.547 72 S HA 0.903 5.373 4.470 0.000 0.000 0.281 72 S C -1.626 173.309 174.600 0.559 0.000 1.118 72 S CA -0.686 57.698 58.200 0.307 0.000 0.947 72 S CB 0.494 63.826 63.200 0.220 0.000 1.053 72 S HN 0.687 nan 8.310 nan 0.000 0.482 73 F N 0.308 120.440 119.950 0.304 0.000 2.693 73 F HA 0.796 5.323 4.527 -0.000 0.000 0.309 73 F C -0.834 175.093 175.800 0.213 0.000 1.129 73 F CA -0.861 57.335 58.000 0.328 0.000 0.948 73 F CB 1.086 40.308 39.000 0.369 0.000 1.315 73 F HN 0.331 nan 8.300 nan 0.000 0.447 74 S N 1.754 117.682 115.700 0.381 0.000 2.482 74 S HA 0.840 5.310 4.470 0.000 0.000 0.303 74 S C -1.271 173.537 174.600 0.347 0.000 1.091 74 S CA -0.626 57.702 58.200 0.214 0.000 1.057 74 S CB 1.419 64.694 63.200 0.125 0.000 1.031 74 S HN 0.759 nan 8.310 nan 0.000 0.485 75 F N 0.241 120.237 119.950 0.076 0.000 2.643 75 F HA 0.918 5.445 4.527 -0.000 0.000 0.314 75 F C -1.586 174.277 175.800 0.106 0.000 1.096 75 F CA -1.136 56.907 58.000 0.071 0.000 0.953 75 F CB 0.878 39.901 39.000 0.038 0.000 1.345 75 F HN 0.278 nan 8.300 nan 0.000 0.468 76 V N 2.117 122.171 119.914 0.234 0.000 2.709 76 V HA 0.624 4.744 4.120 0.000 0.000 0.308 76 V C -1.144 175.141 176.094 0.318 0.000 1.062 76 V CA -0.846 61.555 62.300 0.167 0.000 0.901 76 V CB 1.819 33.713 31.823 0.119 0.000 1.003 76 V HN 0.794 nan 8.190 nan 0.000 0.425 77 V N 4.505 124.654 119.914 0.391 0.000 2.325 77 V HA 0.419 4.539 4.120 0.000 0.000 0.280 77 V C -0.119 176.207 176.094 0.387 0.000 1.016 77 V CA -0.664 61.874 62.300 0.396 0.000 0.818 77 V CB 1.467 33.674 31.823 0.640 0.000 1.019 77 V HN 0.829 nan 8.190 nan 0.000 0.434 78 K N 3.956 124.456 120.400 0.167 0.000 2.316 78 K HA 0.775 5.095 4.320 0.000 0.000 0.267 78 K C -0.149 176.520 176.600 0.115 0.000 1.025 78 K CA -0.323 56.060 56.287 0.160 0.000 0.896 78 K CB 1.400 33.961 32.500 0.101 0.000 1.124 78 K HN 0.731 nan 8.250 nan 0.000 0.451 79 A N 3.698 126.657 122.820 0.232 0.000 2.306 79 A HA 0.223 4.543 4.320 0.000 0.000 0.314 79 A C 0.210 177.901 177.584 0.179 0.000 1.164 79 A CA -0.616 51.525 52.037 0.173 0.000 0.822 79 A CB 0.679 19.829 19.000 0.250 0.000 1.130 79 A HN 0.878 nan 8.150 nan 0.000 0.496 80 D N 1.186 121.702 120.400 0.192 0.000 2.077 80 D HA -0.059 4.581 4.640 0.000 0.000 0.196 80 D C 0.956 177.331 176.300 0.124 0.000 0.986 80 D CA 1.517 55.619 54.000 0.170 0.000 0.829 80 D CB 0.058 40.973 40.800 0.192 0.000 0.983 80 D HN 0.637 nan 8.370 nan 0.000 0.453 81 K N 0.085 120.558 120.400 0.122 0.000 2.863 81 K HA 0.193 4.513 4.320 0.000 0.000 0.304 81 K C 1.601 178.277 176.600 0.128 0.000 1.015 81 K CA 0.142 56.489 56.287 0.100 0.000 1.093 81 K CB 0.176 32.725 32.500 0.082 0.000 1.345 81 K HN -0.034 nan 8.250 nan 0.000 0.500 82 S N -0.499 115.275 115.700 0.123 0.000 2.558 82 S HA 0.031 4.501 4.470 0.000 0.000 0.217 82 S C -0.228 174.531 174.600 0.265 0.000 0.975 82 S CA 0.370 58.670 58.200 0.166 0.000 0.912 82 S CB 0.036 63.306 63.200 0.116 0.000 0.776 82 S HN 0.455 nan 8.310 nan 0.000 0.526 83 D N -1.230 119.276 120.400 0.177 0.000 2.661 83 D HA 0.747 5.387 4.640 0.000 0.000 0.228 83 D C -0.316 175.994 176.300 0.017 0.000 1.183 83 D CA -0.121 53.933 54.000 0.090 0.000 0.844 83 D CB 2.013 42.847 40.800 0.056 0.000 1.555 83 D HN 0.291 nan 8.370 nan 0.000 0.453 84 G N -0.653 108.083 108.800 -0.107 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 -1.310 173.546 174.900 -0.074 0.000 1.418 84 G CA -0.583 44.463 45.100 -0.091 0.000 0.818 84 G HN 0.727 nan 8.290 nan 0.000 0.486 85 V N -2.746 117.151 119.914 -0.029 0.000 3.114 85 V HA 0.767 4.887 4.120 0.000 0.000 0.308 85 V C -0.461 175.726 176.094 0.154 0.000 1.168 85 V CA -0.693 61.630 62.300 0.039 0.000 1.015 85 V CB 2.088 33.822 31.823 -0.148 0.000 1.050 85 V HN 0.615 nan 8.190 nan 0.000 0.433 86 D N 0.577 121.111 120.400 0.223 0.000 2.454 86 D HA 0.564 5.204 4.640 0.000 0.000 0.219 86 D C 0.655 177.219 176.300 0.440 0.000 1.081 86 D CA 1.397 55.535 54.000 0.229 0.000 0.867 86 D CB 1.156 42.017 40.800 0.101 0.000 1.054 86 D HN 1.386 nan 8.370 nan 0.000 0.500 87 G N -0.121 108.884 108.800 0.341 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 -2.287 172.483 174.900 -0.217 0.000 1.298 87 G CA -0.891 44.384 45.100 0.291 0.000 0.940 87 G HN 0.152 nan 8.290 nan 0.000 0.536 88 L N -0.211 120.864 121.223 -0.248 0.000 2.393 88 L HA 1.017 5.357 4.340 0.000 0.000 0.260 88 L C -0.144 176.509 176.870 -0.362 0.000 1.002 88 L CA 0.078 54.740 54.840 -0.295 0.000 0.818 88 L CB 1.987 43.955 42.059 -0.151 0.000 1.369 88 L HN 2.191 nan 8.230 nan 0.000 0.412 89 A N 2.846 125.520 122.820 -0.243 0.000 2.515 89 A HA 0.718 5.038 4.320 0.000 0.000 0.298 89 A C -1.886 175.763 177.584 0.109 0.000 1.059 89 A CA -0.416 51.540 52.037 -0.135 0.000 0.698 89 A CB 1.099 19.900 19.000 -0.333 0.000 1.289 89 A HN 0.702 nan 8.150 nan 0.000 0.404 90 F N 2.882 122.842 119.950 0.017 0.000 2.436 90 F HA 0.799 5.326 4.527 -0.000 0.000 0.340 90 F C -0.876 174.906 175.800 -0.031 0.000 1.113 90 F CA -1.310 56.569 58.000 -0.201 0.000 1.022 90 F CB 0.947 39.869 39.000 -0.130 0.000 1.128 90 F HN 0.642 nan 8.300 nan 0.000 0.466 91 F N 4.323 123.545 119.950 -1.213 0.000 2.685 91 F HA 0.822 5.349 4.527 0.000 0.000 0.315 91 F C -2.513 172.817 175.800 -0.782 0.000 1.126 91 F CA -1.694 55.838 58.000 -0.780 0.000 0.950 91 F CB 1.142 39.878 39.000 -0.441 0.000 1.360 91 F HN 0.254 nan 8.300 nan 0.000 0.469 92 L N 2.334 123.383 121.223 -0.290 0.000 2.356 92 L HA 0.907 5.247 4.340 0.000 0.000 0.277 92 L C -0.264 176.622 176.870 0.026 0.000 0.996 92 L CA -0.475 54.214 54.840 -0.252 0.000 0.822 92 L CB 1.452 43.397 42.059 -0.189 0.000 1.256 92 L HN 1.100 nan 8.230 nan 0.000 0.413 93 A N 3.730 126.574 122.820 0.041 0.000 2.532 93 A HA 0.993 5.313 4.320 0.000 0.000 0.290 93 A C -2.870 174.740 177.584 0.042 0.000 1.143 93 A CA -1.842 50.249 52.037 0.090 0.000 0.728 93 A CB 1.399 20.513 19.000 0.191 0.000 1.317 93 A HN 0.432 nan 8.150 nan 0.000 0.414 94 P HA 0.259 nan 4.420 nan 0.000 0.266 94 P C -0.108 177.215 177.300 0.038 0.000 1.195 94 P CA 0.548 63.676 63.100 0.046 0.000 0.768 94 P CB 0.455 32.178 31.700 0.037 0.000 0.838 95 A N 3.888 126.741 122.820 0.057 0.000 2.583 95 A HA -0.079 4.241 4.320 0.000 0.000 0.249 95 A C 0.787 178.370 177.584 -0.002 0.000 1.035 95 A CA 0.340 52.400 52.037 0.040 0.000 0.777 95 A CB -1.131 17.909 19.000 0.067 0.000 0.942 95 A HN 0.758 nan 8.150 nan 0.000 0.516 96 N N 0.332 119.021 118.700 -0.020 0.000 2.740 96 N HA -0.155 4.585 4.740 0.000 0.000 0.248 96 N C 0.161 175.660 175.510 -0.019 0.000 1.062 96 N CA 1.269 54.300 53.050 -0.032 0.000 0.704 96 N CB -1.498 36.959 38.487 -0.050 0.000 0.968 96 N HN 0.920 nan 8.380 nan 0.000 0.547 97 S N -0.108 115.591 115.700 -0.001 0.000 2.572 97 S HA 0.149 4.620 4.470 0.000 0.000 0.279 97 S C 0.369 174.962 174.600 -0.012 0.000 1.341 97 S CA -0.055 58.143 58.200 -0.003 0.000 1.043 97 S CB 0.832 64.040 63.200 0.014 0.000 0.887 97 S HN 0.146 nan 8.310 nan 0.000 0.516 98 Q N 2.373 122.154 119.800 -0.031 0.000 2.297 98 Q HA 0.462 4.802 4.340 0.000 0.000 0.269 98 Q C -0.162 175.799 176.000 -0.065 0.000 1.051 98 Q CA -0.748 55.033 55.803 -0.036 0.000 0.869 98 Q CB 1.230 29.951 28.738 -0.029 0.000 1.346 98 Q HN 0.750 nan 8.270 nan 0.000 0.457 99 I N 2.845 123.377 120.570 -0.063 0.000 2.598 99 I HA 0.047 4.217 4.170 0.000 0.000 0.284 99 I C -1.836 174.236 176.117 -0.076 0.000 1.140 99 I CA -1.397 59.849 61.300 -0.090 0.000 1.420 99 I CB 0.058 38.019 38.000 -0.065 0.000 1.387 99 I HN 0.180 nan 8.210 nan 0.000 0.553 100 P HA 0.069 nan 4.420 nan 0.000 0.269 100 P C -0.677 176.598 177.300 -0.043 0.000 1.209 100 P CA -0.173 62.888 63.100 -0.065 0.000 0.776 100 P CB 0.464 32.120 31.700 -0.075 0.000 0.876 101 S N 1.447 117.131 115.700 -0.028 0.000 2.549 101 S HA 0.373 4.843 4.470 0.000 0.000 0.283 101 S C 1.354 175.946 174.600 -0.014 0.000 1.320 101 S CA 0.617 58.806 58.200 -0.018 0.000 1.058 101 S CB -0.084 63.108 63.200 -0.013 0.000 0.882 101 S HN 0.932 nan 8.310 nan 0.000 0.498 102 G N 1.888 110.683 108.800 -0.009 0.000 2.176 102 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 102 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 102 G C 0.153 175.051 174.900 -0.003 0.000 1.024 102 G CA 0.332 45.430 45.100 -0.003 0.000 0.755 102 G HN 0.813 nan 8.290 nan 0.000 0.507 103 S N -0.525 115.166 115.700 -0.015 0.000 2.617 103 S HA 0.799 5.269 4.470 0.000 0.000 0.269 103 S C 0.738 175.330 174.600 -0.014 0.000 1.292 103 S CA 0.711 58.898 58.200 -0.021 0.000 1.010 103 S CB 1.048 64.216 63.200 -0.053 0.000 0.944 103 S HN 1.677 nan 8.310 nan 0.000 0.536 104 S N 1.732 117.423 115.700 -0.015 0.000 2.671 104 S HA 0.751 5.221 4.470 0.000 0.000 0.299 104 S C 0.926 175.495 174.600 -0.052 0.000 1.116 104 S CA -0.342 57.852 58.200 -0.010 0.000 0.912 104 S CB 1.045 64.264 63.200 0.032 0.000 1.130 104 S HN 0.944 nan 8.310 nan 0.000 0.501 105 A N 0.923 123.713 122.820 -0.051 0.000 1.933 105 A HA 0.165 4.485 4.320 0.000 0.000 0.218 105 A C 2.035 179.484 177.584 -0.224 0.000 1.175 105 A CA 1.746 53.732 52.037 -0.084 0.000 0.628 105 A CB -1.686 17.282 19.000 -0.054 0.000 0.814 105 A HN 1.291 nan 8.150 nan 0.000 0.444 106 G N -1.304 107.398 108.800 -0.163 0.000 2.559 106 G HA2 -0.006 3.954 3.960 0.000 0.000 0.216 106 G HA3 -0.006 3.954 3.960 0.000 0.000 0.216 106 G C 1.237 175.871 174.900 -0.442 0.000 1.126 106 G CA 0.848 45.836 45.100 -0.187 0.000 0.778 106 G HN 0.510 nan 8.290 nan 0.000 0.543 107 M N -0.536 118.842 119.600 -0.370 0.000 2.346 107 M HA 0.317 4.797 4.480 0.000 0.000 0.280 107 M C 0.041 176.231 176.300 -0.184 0.000 1.075 107 M CA -0.402 54.751 55.300 -0.245 0.000 0.989 107 M CB 0.557 33.143 32.600 -0.024 0.000 1.447 107 M HN 0.098 nan 8.290 nan 0.000 0.511 108 F N 0.994 120.946 119.950 0.003 0.000 3.100 108 F HA -0.254 4.273 4.527 0.000 0.000 0.284 108 F C 1.268 176.953 175.800 -0.191 0.000 0.875 108 F CA 0.964 58.908 58.000 -0.093 0.000 1.039 108 F CB -2.789 36.153 39.000 -0.097 0.000 1.111 108 F HN 0.537 nan 8.300 nan 0.000 0.575 109 G N -0.642 108.113 108.800 -0.074 0.000 2.168 109 G HA2 -0.328 3.632 3.960 0.000 0.000 0.257 109 G HA3 -0.328 3.632 3.960 0.000 0.000 0.257 109 G C 0.797 175.513 174.900 -0.308 0.000 0.997 109 G CA 0.486 45.498 45.100 -0.148 0.000 0.708 109 G HN 0.597 nan 8.290 nan 0.000 0.520 110 L N -2.307 118.669 121.223 -0.412 0.000 2.537 110 L HA 0.468 4.808 4.340 0.000 0.000 0.224 110 L C 0.651 176.953 176.870 -0.947 0.000 1.065 110 L CA 0.218 54.565 54.840 -0.822 0.000 0.860 110 L CB 0.174 41.558 42.059 -1.125 0.000 1.086 110 L HN 0.152 nan 8.230 nan 0.000 0.482 111 F N -2.048 117.807 119.950 -0.159 0.000 2.577 111 F HA 0.341 4.868 4.527 -0.000 0.000 0.318 111 F C 1.165 176.891 175.800 -0.123 0.000 1.065 111 F CA -0.527 57.385 58.000 -0.146 0.000 0.929 111 F CB 1.711 40.602 39.000 -0.182 0.000 1.237 111 F HN -0.428 nan 8.300 nan 0.000 0.468 112 S N -0.261 115.497 115.700 0.097 0.000 2.478 112 S HA 0.106 4.576 4.470 0.000 0.000 0.222 112 S C 0.373 174.984 174.600 0.018 0.000 1.008 112 S CA 0.840 59.059 58.200 0.031 0.000 0.928 112 S CB -0.068 63.142 63.200 0.018 0.000 0.781 112 S HN 0.732 nan 8.310 nan 0.000 0.518 113 S N -0.602 115.102 115.700 0.007 0.000 2.727 113 S HA 0.357 4.827 4.470 0.000 0.000 0.278 113 S C 0.284 174.761 174.600 -0.204 0.000 1.186 113 S CA 0.053 58.215 58.200 -0.063 0.000 0.836 113 S CB 0.998 64.171 63.200 -0.046 0.000 1.186 113 S HN 0.155 nan 8.310 nan 0.000 0.499 114 S N -0.382 115.178 115.700 -0.233 0.000 2.575 114 S HA 0.252 4.722 4.470 0.000 0.000 0.215 114 S C -0.130 174.290 174.600 -0.300 0.000 0.966 114 S CA -0.355 57.604 58.200 -0.401 0.000 0.911 114 S CB -0.636 62.393 63.200 -0.284 0.000 0.780 114 S HN 0.629 nan 8.310 nan 0.000 0.514 115 D N 2.311 122.588 120.400 -0.205 0.000 2.358 115 D HA 0.151 4.791 4.640 0.000 0.000 0.244 115 D C -0.410 175.774 176.300 -0.194 0.000 1.163 115 D CA 0.148 54.058 54.000 -0.150 0.000 0.945 115 D CB 1.266 42.015 40.800 -0.086 0.000 1.152 115 D HN 0.221 nan 8.370 nan 0.000 0.451 116 S N 0.709 116.326 115.700 -0.138 0.000 2.921 116 S HA 0.134 4.604 4.470 0.000 0.000 0.244 116 S C -0.372 174.188 174.600 -0.067 0.000 1.291 116 S CA -0.754 57.369 58.200 -0.129 0.000 1.010 116 S CB -0.388 62.748 63.200 -0.106 0.000 1.255 116 S HN 0.148 nan 8.310 nan 0.000 0.492 117 K N 1.906 122.278 120.400 -0.047 0.000 2.227 117 K HA 0.196 4.516 4.320 0.000 0.000 0.280 117 K C 1.339 177.947 176.600 0.014 0.000 1.041 117 K CA -0.267 56.014 56.287 -0.009 0.000 0.905 117 K CB 1.074 33.577 32.500 0.004 0.000 1.068 117 K HN 0.605 nan 8.250 nan 0.000 0.470 118 S N 0.488 116.197 115.700 0.014 0.000 2.507 118 S HA -0.145 4.325 4.470 0.000 0.000 0.235 118 S C 1.645 176.268 174.600 0.039 0.000 0.988 118 S CA 1.190 59.406 58.200 0.025 0.000 0.944 118 S CB -0.240 62.971 63.200 0.019 0.000 0.762 118 S HN 0.611 nan 8.310 nan 0.000 0.526 119 S N 1.646 117.367 115.700 0.036 0.000 2.522 119 S HA 0.048 4.518 4.470 0.000 0.000 0.227 119 S C 1.367 175.995 174.600 0.047 0.000 0.986 119 S CA 0.475 58.699 58.200 0.039 0.000 0.929 119 S CB -0.815 62.403 63.200 0.029 0.000 0.769 119 S HN 0.701 nan 8.310 nan 0.000 0.529 120 N N 1.649 120.388 118.700 0.066 0.000 2.120 120 N HA -0.081 4.659 4.740 0.000 0.000 0.188 120 N C -0.188 175.360 175.510 0.063 0.000 1.024 120 N CA 0.845 53.947 53.050 0.087 0.000 0.852 120 N CB -0.316 38.291 38.487 0.201 0.000 1.003 120 N HN 0.420 nan 8.380 nan 0.000 0.424 121 Q N 0.012 119.858 119.800 0.076 0.000 2.452 121 Q HA -0.169 4.171 4.340 0.000 0.000 0.318 121 Q C -1.256 174.781 176.000 0.062 0.000 1.386 121 Q CA 0.415 56.261 55.803 0.071 0.000 0.872 121 Q CB -1.480 27.300 28.738 0.070 0.000 1.151 121 Q HN 0.507 nan 8.270 nan 0.000 0.417 122 I N 0.880 121.500 120.570 0.084 0.000 2.533 122 I HA 0.527 4.697 4.170 0.000 0.000 0.290 122 I C -0.084 176.100 176.117 0.112 0.000 1.056 122 I CA -0.920 60.418 61.300 0.064 0.000 1.057 122 I CB 1.802 39.766 38.000 -0.061 0.000 1.240 122 I HN 0.105 nan 8.210 nan 0.000 0.423 123 I N 5.279 125.902 120.570 0.088 0.000 2.466 123 I HA 0.717 4.887 4.170 0.000 0.000 0.289 123 I C -0.369 175.811 176.117 0.105 0.000 1.026 123 I CA -0.361 61.001 61.300 0.102 0.000 1.078 123 I CB 2.010 40.059 38.000 0.081 0.000 1.249 123 I HN 0.632 nan 8.210 nan 0.000 0.429 124 A N 5.476 128.373 122.820 0.128 0.000 2.572 124 A HA 0.832 5.152 4.320 0.000 0.000 0.295 124 A C -1.483 176.166 177.584 0.108 0.000 1.072 124 A CA -0.526 51.580 52.037 0.116 0.000 0.691 124 A CB 2.040 21.093 19.000 0.087 0.000 1.291 124 A HN 0.343 nan 8.150 nan 0.000 0.404 125 V N 2.440 122.418 119.914 0.107 0.000 2.350 125 V HA 0.404 4.524 4.120 0.000 0.000 0.285 125 V C -0.115 175.808 176.094 -0.284 0.000 1.014 125 V CA -0.353 61.929 62.300 -0.030 0.000 0.831 125 V CB 1.021 32.907 31.823 0.104 0.000 1.000 125 V HN 0.992 nan 8.190 nan 0.000 0.433 126 E N 4.092 124.042 120.200 -0.416 0.000 2.214 126 E HA 0.645 4.995 4.350 0.000 0.000 0.274 126 E C -1.507 174.556 176.600 -0.896 0.000 0.977 126 E CA -0.723 55.335 56.400 -0.569 0.000 0.827 126 E CB 1.655 31.170 29.700 -0.307 0.000 1.130 126 E HN 0.426 nan 8.360 nan 0.000 0.394 127 F N 1.446 121.162 119.950 -0.390 0.000 2.453 127 F HA 0.207 4.734 4.527 -0.000 0.000 0.358 127 F C -0.241 175.505 175.800 -0.090 0.000 1.129 127 F CA -0.962 56.742 58.000 -0.493 0.000 1.200 127 F CB 0.946 39.486 39.000 -0.767 0.000 1.431 127 F HN 0.433 nan 8.300 nan 0.000 0.503 128 D N 1.541 121.977 120.400 0.060 0.000 2.336 128 D HA 0.081 4.721 4.640 0.000 0.000 0.249 128 D C 1.245 177.758 176.300 0.354 0.000 1.213 128 D CA 0.244 54.365 54.000 0.202 0.000 0.870 128 D CB 1.313 42.021 40.800 -0.153 0.000 1.076 128 D HN 0.546 nan 8.370 nan 0.000 0.483 129 T N 1.058 115.855 114.554 0.405 0.000 3.057 129 T HA 0.011 4.361 4.350 0.000 0.000 0.254 129 T C 0.599 175.462 174.700 0.271 0.000 1.094 129 T CA 0.052 62.288 62.100 0.226 0.000 1.088 129 T CB -0.057 68.803 68.868 -0.012 0.000 0.934 129 T HN 0.328 nan 8.240 nan 0.000 0.497 130 Y N 2.162 122.577 120.300 0.191 0.000 2.328 130 Y HA 0.492 5.042 4.550 0.000 0.000 0.336 130 Y C -0.573 175.427 175.900 0.166 0.000 0.960 130 Y CA -2.781 55.351 58.100 0.054 0.000 1.134 130 Y CB 1.147 39.598 38.460 -0.015 0.000 1.166 130 Y HN 0.209 nan 8.280 nan 0.000 0.464 131 F N 2.376 121.983 119.950 -0.571 0.000 2.791 131 F HA 0.558 5.085 4.527 0.000 0.000 0.316 131 F C 0.635 176.028 175.800 -0.679 0.000 1.134 131 F CA -1.020 56.702 58.000 -0.463 0.000 1.222 131 F CB -0.285 38.617 39.000 -0.163 0.000 1.034 131 F HN 0.610 nan 8.300 nan 0.000 0.516 132 G N 1.867 109.760 108.800 -1.512 0.000 2.202 132 G HA2 -0.011 3.949 3.960 0.000 0.000 0.251 132 G HA3 -0.011 3.949 3.960 0.000 0.000 0.251 132 G C 0.788 175.447 174.900 -0.402 0.000 1.219 132 G CA -0.182 44.407 45.100 -0.852 0.000 0.943 132 G HN 0.303 nan 8.290 nan 0.000 0.465 133 K N 2.453 122.718 120.400 -0.226 0.000 2.360 133 K HA -0.024 4.296 4.320 0.000 0.000 0.201 133 K C 2.494 179.023 176.600 -0.118 0.000 1.046 133 K CA 1.587 57.773 56.287 -0.168 0.000 0.945 133 K CB -0.070 32.369 32.500 -0.101 0.000 0.750 133 K HN 0.513 nan 8.250 nan 0.000 0.464 134 A N -0.817 121.992 122.820 -0.019 0.000 1.872 134 A HA -0.096 4.224 4.320 0.000 0.000 0.214 134 A C 1.614 179.189 177.584 -0.014 0.000 1.187 134 A CA 1.314 53.368 52.037 0.029 0.000 0.614 134 A CB -0.550 18.559 19.000 0.182 0.000 0.826 134 A HN 0.357 nan 8.150 nan 0.000 0.442 135 Y N -1.013 119.248 120.300 -0.065 0.000 2.509 135 Y HA 0.220 4.770 4.550 -0.000 0.000 0.270 135 Y C 0.783 176.521 175.900 -0.270 0.000 1.103 135 Y CA 0.268 58.336 58.100 -0.054 0.000 1.278 135 Y CB 0.185 38.689 38.460 0.073 0.000 1.087 135 Y HN 0.294 nan 8.280 nan 0.000 0.542 136 N N 1.730 120.222 118.700 -0.347 0.000 2.757 136 N HA 0.124 4.864 4.740 0.000 0.000 0.296 136 N C -2.256 172.567 175.510 -1.145 0.000 1.874 136 N CA -1.053 51.298 53.050 -1.164 0.000 0.885 136 N CB 0.929 39.020 38.487 -0.659 0.000 1.242 136 N HN 0.048 nan 8.380 nan 0.000 0.488 137 P HA -0.148 nan 4.420 nan 0.000 0.219 137 P C 0.921 178.041 177.300 -0.300 0.000 1.146 137 P CA 1.071 63.925 63.100 -0.410 0.000 0.808 137 P CB -0.090 31.492 31.700 -0.196 0.000 0.779 138 W N -0.063 121.223 121.300 -0.022 0.000 2.595 138 W HA 0.181 4.841 4.660 0.000 0.000 0.257 138 W C 0.001 176.485 176.519 -0.059 0.000 1.267 138 W CA -0.332 56.989 57.345 -0.040 0.000 1.300 138 W CB -1.490 27.947 29.460 -0.038 0.000 1.120 138 W HN -0.227 nan 8.180 nan 0.000 0.618 139 D N 2.655 122.900 120.400 -0.257 0.000 2.313 139 D HA 0.166 4.806 4.640 0.000 0.000 0.247 139 D C -1.675 174.454 176.300 -0.285 0.000 1.094 139 D CA -1.772 52.136 54.000 -0.154 0.000 0.925 139 D CB 0.817 41.569 40.800 -0.079 0.000 1.188 139 D HN -0.107 nan 8.370 nan 0.000 0.430 140 P HA 0.153 nan 4.420 nan 0.000 0.279 140 P C -0.380 176.443 177.300 -0.795 0.000 1.282 140 P CA -0.401 62.264 63.100 -0.725 0.000 0.788 140 P CB 0.844 31.862 31.700 -1.137 0.000 1.139 141 D N 0.134 120.053 120.400 -0.801 0.000 2.870 141 D HA 0.247 4.887 4.640 0.000 0.000 0.241 141 D C -0.185 175.545 176.300 -0.951 0.000 1.234 141 D CA 0.578 54.231 54.000 -0.577 0.000 0.844 141 D CB -0.855 39.859 40.800 -0.143 0.000 1.051 141 D HN 0.270 nan 8.370 nan 0.000 0.469 142 F N -2.427 116.749 119.950 -1.291 0.000 2.799 142 F HA 0.341 4.868 4.527 -0.000 0.000 0.316 142 F C -0.558 174.925 175.800 -0.528 0.000 1.155 142 F CA -1.591 55.726 58.000 -1.138 0.000 0.916 142 F CB 0.601 39.382 39.000 -0.366 0.000 1.294 142 F HN -0.450 nan 8.300 nan 0.000 0.447 143 K N 2.248 122.760 120.400 0.187 0.000 2.436 143 K HA 0.317 4.637 4.320 0.000 0.000 0.275 143 K C -0.541 176.496 176.600 0.728 0.000 0.999 143 K CA -0.033 56.538 56.287 0.474 0.000 0.980 143 K CB 0.119 32.793 32.500 0.290 0.000 0.919 143 K HN 0.859 nan 8.250 nan 0.000 0.484 144 H N 0.212 119.671 119.070 0.649 0.000 2.990 144 H HA 0.436 4.992 4.556 -0.000 0.000 0.336 144 H C -0.970 174.613 175.328 0.425 0.000 1.306 144 H CA -1.042 55.368 56.048 0.602 0.000 1.118 144 H CB 0.835 30.866 29.762 0.449 0.000 1.856 144 H HN 0.343 nan 8.280 nan 0.000 0.538 145 I N 0.970 121.728 120.570 0.313 0.000 2.378 145 I HA 0.528 4.698 4.170 0.000 0.000 0.291 145 I C 0.309 176.473 176.117 0.078 0.000 0.992 145 I CA -0.470 60.797 61.300 -0.055 0.000 1.154 145 I CB 1.843 39.794 38.000 -0.082 0.000 1.315 145 I HN 0.759 nan 8.210 nan 0.000 0.448 146 G N 6.749 115.542 108.800 -0.011 0.000 2.571 146 G HA2 0.653 4.613 3.960 0.000 0.000 0.304 146 G HA3 0.653 4.613 3.960 0.000 0.000 0.304 146 G C -0.942 173.971 174.900 0.023 0.000 1.314 146 G CA -0.458 44.703 45.100 0.103 0.000 0.975 146 G HN 0.317 nan 8.290 nan 0.000 0.485 147 I N 2.072 122.680 120.570 0.063 0.000 2.307 147 I HA 0.275 4.445 4.170 0.000 0.000 0.289 147 I C -0.901 175.264 176.117 0.080 0.000 1.021 147 I CA -0.860 60.480 61.300 0.068 0.000 1.224 147 I CB 1.122 39.168 38.000 0.077 0.000 1.376 147 I HN 0.267 nan 8.210 nan 0.000 0.470 148 D N 6.241 126.698 120.400 0.096 0.000 2.233 148 D HA 0.405 5.045 4.640 0.000 0.000 0.240 148 D C -0.291 176.079 176.300 0.116 0.000 1.074 148 D CA -0.163 53.901 54.000 0.107 0.000 0.838 148 D CB 2.651 43.561 40.800 0.182 0.000 1.124 148 D HN 0.095 nan 8.370 nan 0.000 0.475 149 V N 3.264 123.221 119.914 0.072 0.000 2.357 149 V HA 0.236 4.356 4.120 0.000 0.000 0.281 149 V C 0.499 176.622 176.094 0.048 0.000 1.015 149 V CA -0.800 61.543 62.300 0.073 0.000 0.827 149 V CB 0.380 32.232 31.823 0.048 0.000 1.018 149 V HN 0.712 nan 8.190 nan 0.000 0.432 150 N N 1.680 120.454 118.700 0.123 0.000 2.778 150 N HA -0.193 4.547 4.740 0.000 0.000 0.249 150 N C 0.123 175.568 175.510 -0.110 0.000 1.069 150 N CA 1.173 54.292 53.050 0.116 0.000 0.831 150 N CB -0.342 38.175 38.487 0.049 0.000 1.142 150 N HN 0.710 nan 8.380 nan 0.000 0.573 151 S N -1.214 114.263 115.700 -0.372 0.000 2.552 151 S HA 0.440 4.910 4.470 0.000 0.000 0.272 151 S C 0.125 174.142 174.600 -0.971 0.000 1.150 151 S CA -0.774 56.920 58.200 -0.843 0.000 0.849 151 S CB 1.379 64.323 63.200 -0.426 0.000 1.113 151 S HN 0.147 nan 8.310 nan 0.000 0.458 152 I N 2.931 122.757 120.570 -1.240 0.000 2.830 152 I HA 0.248 4.418 4.170 0.000 0.000 0.263 152 I C 0.990 176.785 176.117 -0.536 0.000 1.230 152 I CA 1.060 61.882 61.300 -0.796 0.000 1.480 152 I CB -0.285 37.103 38.000 -1.020 0.000 1.095 152 I HN 0.597 nan 8.210 nan 0.000 0.455 153 K N 1.311 121.430 120.400 -0.467 0.000 2.219 153 K HA 0.201 4.521 4.320 0.000 0.000 0.280 153 K C -0.071 176.494 176.600 -0.059 0.000 1.104 153 K CA -0.160 56.036 56.287 -0.152 0.000 0.925 153 K CB 0.242 32.685 32.500 -0.095 0.000 1.261 153 K HN 0.127 nan 8.250 nan 0.000 0.445 154 S N 4.037 119.760 115.700 0.038 0.000 2.558 154 S HA -0.057 4.413 4.470 0.000 0.000 0.291 154 S C 1.578 176.201 174.600 0.039 0.000 1.306 154 S CA -0.262 57.974 58.200 0.060 0.000 1.056 154 S CB 0.238 63.512 63.200 0.125 0.000 0.836 154 S HN 0.720 nan 8.310 nan 0.000 0.504 155 I N -0.907 119.684 120.570 0.036 0.000 2.928 155 I HA 0.264 4.434 4.170 0.000 0.000 0.266 155 I C 0.652 176.795 176.117 0.043 0.000 1.234 155 I CA 0.816 62.134 61.300 0.031 0.000 1.483 155 I CB -0.029 37.989 38.000 0.031 0.000 1.097 155 I HN 0.379 nan 8.210 nan 0.000 0.455 156 K N 1.199 121.634 120.400 0.060 0.000 2.569 156 K HA 0.397 4.717 4.320 0.000 0.000 0.259 156 K C -0.936 175.723 176.600 0.098 0.000 0.932 156 K CA -0.296 56.033 56.287 0.071 0.000 0.833 156 K CB 1.868 34.407 32.500 0.066 0.000 1.340 156 K HN 0.275 nan 8.250 nan 0.000 0.429 157 T N -1.191 113.435 114.554 0.119 0.000 2.887 157 T HA 0.755 5.105 4.350 0.000 0.000 0.292 157 T C -1.294 173.537 174.700 0.217 0.000 1.087 157 T CA -0.792 61.419 62.100 0.185 0.000 1.009 157 T CB 1.824 70.795 68.868 0.173 0.000 1.203 157 T HN 0.310 nan 8.240 nan 0.000 0.518 158 V N 0.549 120.641 119.914 0.296 0.000 3.048 158 V HA 0.664 4.784 4.120 0.000 0.000 0.303 158 V C -1.111 175.189 176.094 0.344 0.000 1.214 158 V CA -1.108 61.342 62.300 0.251 0.000 0.984 158 V CB 2.292 34.214 31.823 0.165 0.000 1.054 158 V HN 1.251 nan 8.190 nan 0.000 0.430 159 K N 4.590 125.048 120.400 0.096 0.000 2.484 159 K HA 0.066 4.386 4.320 0.000 0.000 0.280 159 K C -1.106 175.672 176.600 0.297 0.000 1.013 159 K CA 0.281 56.537 56.287 -0.051 0.000 1.029 159 K CB 0.270 32.479 32.500 -0.484 0.000 0.902 159 K HN 0.637 nan 8.250 nan 0.000 0.481 160 W N 6.276 127.719 121.300 0.239 0.000 2.294 160 W HA 0.303 4.963 4.660 0.000 0.000 0.314 160 W C -1.016 175.691 176.519 0.313 0.000 1.044 160 W CA -1.218 56.311 57.345 0.307 0.000 1.284 160 W CB 0.725 30.420 29.460 0.391 0.000 1.231 160 W HN 0.632 nan 8.180 nan 0.000 0.419 161 D N 6.181 126.778 120.400 0.328 0.000 2.608 161 D HA -0.064 4.576 4.640 0.000 0.000 0.224 161 D C -0.026 176.233 176.300 -0.068 0.000 1.123 161 D CA -0.024 54.032 54.000 0.094 0.000 1.030 161 D CB -0.386 40.484 40.800 0.116 0.000 1.093 161 D HN 0.479 nan 8.370 nan 0.000 0.497 162 W N 2.869 123.757 121.300 -0.686 0.000 2.257 162 W HA -0.001 4.659 4.660 -0.000 0.000 0.337 162 W C -0.137 176.090 176.519 -0.487 0.000 1.321 162 W CA -0.287 56.570 57.345 -0.815 0.000 1.267 162 W CB 0.584 29.305 29.460 -1.231 0.000 1.187 162 W HN -0.025 nan 8.180 nan 0.000 0.565 163 R N 5.760 125.505 120.500 -1.258 0.000 2.360 163 R HA 0.124 4.464 4.340 0.000 0.000 0.318 163 R C -0.655 174.771 176.300 -1.457 0.000 0.950 163 R CA -1.102 54.208 56.100 -1.316 0.000 0.837 163 R CB 0.998 30.523 30.300 -1.292 0.000 1.165 163 R HN 0.701 nan 8.270 nan 0.000 0.458 164 N N 0.686 118.468 118.700 -1.530 0.000 2.434 164 N HA -0.003 4.737 4.740 0.000 0.000 0.268 164 N C 0.913 176.191 175.510 -0.387 0.000 1.256 164 N CA 1.037 53.500 53.050 -0.978 0.000 0.914 164 N CB 0.344 38.436 38.487 -0.657 0.000 1.088 164 N HN 0.803 nan 8.380 nan 0.000 0.478 165 G N 1.898 110.616 108.800 -0.137 0.000 2.189 165 G HA2 -0.248 3.712 3.960 0.000 0.000 0.267 165 G HA3 -0.248 3.712 3.960 0.000 0.000 0.267 165 G C -0.200 174.668 174.900 -0.053 0.000 0.975 165 G CA 0.088 45.163 45.100 -0.041 0.000 0.644 165 G HN 0.589 nan 8.290 nan 0.000 0.537 166 E N -0.080 120.055 120.200 -0.109 0.000 2.277 166 E HA 0.507 4.857 4.350 0.000 0.000 0.274 166 E C 0.520 177.176 176.600 0.094 0.000 1.022 166 E CA -0.721 55.655 56.400 -0.039 0.000 0.853 166 E CB 1.949 31.557 29.700 -0.153 0.000 1.086 166 E HN 0.125 nan 8.360 nan 0.000 0.397 167 V N 1.706 121.664 119.914 0.073 0.000 2.508 167 V HA 0.289 4.409 4.120 0.000 0.000 0.281 167 V C 0.295 176.335 176.094 -0.090 0.000 1.041 167 V CA -0.255 62.042 62.300 -0.003 0.000 1.016 167 V CB 0.771 32.594 31.823 -0.000 0.000 0.984 167 V HN 0.693 nan 8.190 nan 0.000 0.478 168 A N 4.410 126.977 122.820 -0.421 0.000 2.318 168 A HA 0.666 4.986 4.320 0.000 0.000 0.324 168 A C -0.594 176.700 177.584 -0.484 0.000 1.170 168 A CA -0.727 50.851 52.037 -0.764 0.000 0.810 168 A CB 0.610 18.848 19.000 -1.271 0.000 1.198 168 A HN 0.757 nan 8.150 nan 0.000 0.484 169 D N 1.572 121.758 120.400 -0.357 0.000 2.233 169 D HA 0.495 5.135 4.640 0.000 0.000 0.240 169 D C -0.608 175.525 176.300 -0.277 0.000 1.074 169 D CA 0.124 53.986 54.000 -0.231 0.000 0.838 169 D CB 1.826 42.540 40.800 -0.143 0.000 1.124 169 D HN 0.166 nan 8.370 nan 0.000 0.475 170 V N 2.160 121.845 119.914 -0.382 0.000 2.604 170 V HA 0.473 4.593 4.120 0.000 0.000 0.305 170 V C -0.090 175.774 176.094 -0.385 0.000 1.043 170 V CA -0.829 61.196 62.300 -0.460 0.000 0.888 170 V CB 2.362 33.686 31.823 -0.832 0.000 0.995 170 V HN 0.250 nan 8.190 nan 0.000 0.429 171 V N 5.818 125.617 119.914 -0.192 0.000 2.483 171 V HA 0.540 4.660 4.120 0.000 0.000 0.297 171 V C -0.510 175.562 176.094 -0.036 0.000 1.027 171 V CA -0.303 61.944 62.300 -0.088 0.000 0.855 171 V CB 1.797 33.589 31.823 -0.052 0.000 0.995 171 V HN 0.700 nan 8.190 nan 0.000 0.424 172 I N 4.686 125.261 120.570 0.008 0.000 2.406 172 I HA 0.587 4.757 4.170 0.000 0.000 0.290 172 I C 0.081 176.210 176.117 0.020 0.000 0.999 172 I CA -0.278 61.055 61.300 0.055 0.000 1.124 172 I CB 2.347 40.423 38.000 0.128 0.000 1.289 172 I HN 0.706 nan 8.210 nan 0.000 0.441 173 T N 2.242 116.769 114.554 -0.044 0.000 2.841 173 T HA 0.496 4.846 4.350 0.000 0.000 0.283 173 T C -1.111 173.446 174.700 -0.239 0.000 1.000 173 T CA -0.765 61.244 62.100 -0.153 0.000 0.977 173 T CB 1.786 70.582 68.868 -0.122 0.000 0.979 173 T HN 0.390 nan 8.240 nan 0.000 0.446 174 Y N 2.155 122.077 120.300 -0.630 0.000 2.338 174 Y HA 0.551 5.101 4.550 0.000 0.000 0.328 174 Y C -0.315 175.356 175.900 -0.383 0.000 0.965 174 Y CA -1.221 56.510 58.100 -0.615 0.000 1.208 174 Y CB 1.347 39.121 38.460 -1.143 0.000 1.132 174 Y HN 0.709 nan 8.280 nan 0.000 0.469 175 R N 5.009 125.039 120.500 -0.784 0.000 2.233 175 R HA 0.480 4.820 4.340 0.000 0.000 0.334 175 R C 0.973 176.826 176.300 -0.745 0.000 1.037 175 R CA 0.246 56.008 56.100 -0.564 0.000 0.920 175 R CB 1.125 31.220 30.300 -0.341 0.000 1.137 175 R HN 0.923 nan 8.270 nan 0.000 0.492 176 A N 6.258 128.755 122.820 -0.539 0.000 1.873 176 A HA -0.133 4.187 4.320 0.000 0.000 0.218 176 A C -0.352 177.119 177.584 -0.187 0.000 1.193 176 A CA 1.240 53.106 52.037 -0.285 0.000 0.629 176 A CB -1.121 17.887 19.000 0.014 0.000 0.826 176 A HN 0.540 nan 8.150 nan 0.000 0.447 177 P HA -0.150 nan 4.420 nan 0.000 0.217 177 P C 1.135 178.369 177.300 -0.110 0.000 1.148 177 P CA 2.146 65.186 63.100 -0.100 0.000 0.828 177 P CB -0.464 31.186 31.700 -0.084 0.000 0.783 178 T N -5.149 109.308 114.554 -0.161 0.000 3.054 178 T HA 0.243 4.593 4.350 0.000 0.000 0.255 178 T C 0.744 175.354 174.700 -0.150 0.000 1.035 178 T CA -0.414 61.605 62.100 -0.135 0.000 0.941 178 T CB -0.479 68.312 68.868 -0.128 0.000 1.026 178 T HN 0.038 nan 8.240 nan 0.000 0.533 179 K N 0.694 120.958 120.400 -0.225 0.000 3.069 179 K HA -0.148 4.172 4.320 0.000 0.000 0.267 179 K C -0.089 176.432 176.600 -0.132 0.000 1.082 179 K CA 0.567 56.761 56.287 -0.154 0.000 0.782 179 K CB -2.031 30.475 32.500 0.010 0.000 1.230 179 K HN 0.460 nan 8.250 nan 0.000 0.488 180 S N 0.845 116.367 115.700 -0.297 0.000 2.457 180 S HA 0.506 4.976 4.470 0.000 0.000 0.289 180 S C -0.728 173.792 174.600 -0.134 0.000 1.163 180 S CA -0.940 57.166 58.200 -0.157 0.000 1.078 180 S CB 0.840 63.954 63.200 -0.144 0.000 0.987 180 S HN 0.297 nan 8.310 nan 0.000 0.482 181 L N 5.816 127.074 121.223 0.059 0.000 2.298 181 L HA 0.609 4.949 4.340 0.000 0.000 0.284 181 L C -0.483 176.423 176.870 0.060 0.000 1.013 181 L CA 0.269 55.189 54.840 0.133 0.000 0.824 181 L CB 1.525 43.728 42.059 0.241 0.000 1.221 181 L HN 0.611 nan 8.230 nan 0.000 0.418 182 T N 4.448 119.015 114.554 0.023 0.000 2.807 182 T HA 0.627 4.977 4.350 0.000 0.000 0.279 182 T C -0.765 173.958 174.700 0.040 0.000 0.993 182 T CA -0.418 61.694 62.100 0.020 0.000 0.970 182 T CB 1.623 70.484 68.868 -0.013 0.000 0.950 182 T HN 0.303 nan 8.240 nan 0.000 0.441 183 V N 2.366 122.312 119.914 0.053 0.000 2.384 183 V HA 0.411 4.531 4.120 0.000 0.000 0.287 183 V C -0.210 175.918 176.094 0.055 0.000 1.020 183 V CA -0.815 61.527 62.300 0.071 0.000 0.850 183 V CB 1.409 33.284 31.823 0.086 0.000 0.987 183 V HN 1.039 nan 8.190 nan 0.000 0.436 184 C N 7.099 126.419 119.300 0.033 0.000 2.291 184 C HA 0.709 5.169 4.460 0.000 0.000 0.322 184 C C -0.300 174.684 174.990 -0.010 0.000 1.205 184 C CA -0.556 58.469 59.018 0.012 0.000 1.495 184 C CB -0.189 27.543 27.740 -0.013 0.000 2.127 184 C HN 0.908 nan 8.230 nan 0.000 0.452 185 L N 6.213 127.446 121.223 0.016 0.000 2.346 185 L HA 0.880 5.220 4.340 0.000 0.000 0.276 185 L C -0.262 176.577 176.870 -0.052 0.000 1.006 185 L CA 0.334 55.153 54.840 -0.035 0.000 0.817 185 L CB 1.819 43.900 42.059 0.037 0.000 1.272 185 L HN 0.762 nan 8.230 nan 0.000 0.421 186 S N 2.166 117.767 115.700 -0.164 0.000 2.541 186 S HA 0.541 5.011 4.470 0.000 0.000 0.271 186 S C -1.475 172.976 174.600 -0.249 0.000 1.133 186 S CA -0.680 57.451 58.200 -0.116 0.000 0.876 186 S CB 1.288 64.461 63.200 -0.044 0.000 1.105 186 S HN 0.462 nan 8.310 nan 0.000 0.470 187 Y N 2.556 122.855 120.300 -0.002 0.000 2.417 187 Y HA 0.410 4.960 4.550 0.000 0.000 0.336 187 Y C -1.566 174.314 175.900 -0.034 0.000 0.961 187 Y CA -1.962 56.118 58.100 -0.033 0.000 1.215 187 Y CB 1.584 40.021 38.460 -0.037 0.000 1.120 187 Y HN 0.533 nan 8.280 nan 0.000 0.499 188 P HA -0.226 nan 4.420 nan 0.000 0.218 188 P C 1.472 178.799 177.300 0.044 0.000 1.148 188 P CA 1.939 65.064 63.100 0.042 0.000 0.822 188 P CB 0.246 31.955 31.700 0.014 0.000 0.784 189 S N 0.711 116.444 115.700 0.055 0.000 2.400 189 S HA -0.171 4.299 4.470 0.000 0.000 0.232 189 S C 1.351 175.950 174.600 -0.001 0.000 1.025 189 S CA 1.745 59.955 58.200 0.016 0.000 0.993 189 S CB -0.988 62.209 63.200 -0.005 0.000 0.808 189 S HN 0.294 nan 8.310 nan 0.000 0.478 190 D N -1.746 118.662 120.400 0.013 0.000 2.538 190 D HA 0.262 4.902 4.640 0.000 0.000 0.241 190 D C 1.156 177.467 176.300 0.018 0.000 1.297 190 D CA 0.380 54.376 54.000 -0.006 0.000 0.804 190 D CB -0.280 40.489 40.800 -0.053 0.000 1.122 190 D HN 0.604 nan 8.370 nan 0.000 0.519 191 G N 0.347 109.178 108.800 0.050 0.000 2.179 191 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 191 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 191 G C 0.402 175.350 174.900 0.081 0.000 0.977 191 G CA 0.444 45.576 45.100 0.054 0.000 0.641 191 G HN 0.443 nan 8.290 nan 0.000 0.533 192 T N 1.673 116.301 114.554 0.124 0.000 2.853 192 T HA 0.487 4.837 4.350 0.000 0.000 0.298 192 T C 0.311 175.146 174.700 0.224 0.000 0.978 192 T CA 1.043 63.245 62.100 0.169 0.000 1.152 192 T CB 1.146 70.124 68.868 0.184 0.000 0.914 192 T HN 0.432 nan 8.240 nan 0.000 0.539 193 S N 3.877 119.677 115.700 0.166 0.000 2.547 193 S HA 0.574 5.044 4.470 0.000 0.000 0.281 193 S C -0.651 174.041 174.600 0.155 0.000 1.118 193 S CA -1.089 57.194 58.200 0.138 0.000 0.947 193 S CB 1.352 64.600 63.200 0.079 0.000 1.053 193 S HN 0.622 nan 8.310 nan 0.000 0.482 194 N N 1.533 120.334 118.700 0.168 0.000 2.229 194 N HA 0.657 5.397 4.740 0.000 0.000 0.298 194 N C -1.278 174.307 175.510 0.125 0.000 1.114 194 N CA -0.473 52.684 53.050 0.179 0.000 0.776 194 N CB 2.409 41.073 38.487 0.295 0.000 1.501 194 N HN 0.664 nan 8.380 nan 0.000 0.474 195 I N 0.909 121.542 120.570 0.105 0.000 2.894 195 I HA 0.602 4.772 4.170 0.000 0.000 0.302 195 I C -1.782 174.380 176.117 0.075 0.000 1.188 195 I CA -0.880 60.466 61.300 0.077 0.000 1.014 195 I CB 2.171 40.202 38.000 0.052 0.000 1.242 195 I HN 0.470 nan 8.210 nan 0.000 0.430 196 I N 4.567 125.176 120.570 0.064 0.000 2.743 196 I HA 0.521 4.691 4.170 0.000 0.000 0.292 196 I C -1.482 174.665 176.117 0.051 0.000 1.343 196 I CA 0.318 61.656 61.300 0.062 0.000 1.038 196 I CB 2.401 40.446 38.000 0.075 0.000 1.311 196 I HN 0.550 nan 8.210 nan 0.000 0.426 197 T N 6.029 120.610 114.554 0.045 0.000 2.893 197 T HA 0.975 5.325 4.350 0.000 0.000 0.293 197 T C -1.005 173.721 174.700 0.043 0.000 1.027 197 T CA -0.425 61.698 62.100 0.037 0.000 0.988 197 T CB 1.663 70.542 68.868 0.018 0.000 1.043 197 T HN 0.858 nan 8.240 nan 0.000 0.461 198 A N 1.554 124.405 122.820 0.052 0.000 2.587 198 A HA 0.812 5.132 4.320 0.000 0.000 0.293 198 A C -0.549 177.074 177.584 0.064 0.000 1.087 198 A CA -0.770 51.301 52.037 0.056 0.000 0.692 198 A CB 1.650 20.691 19.000 0.068 0.000 1.291 198 A HN 0.616 nan 8.150 nan 0.000 0.407 199 S N 0.045 115.778 115.700 0.055 0.000 2.475 199 S HA 0.601 5.071 4.470 0.000 0.000 0.281 199 S C -0.648 174.005 174.600 0.089 0.000 1.198 199 S CA -0.294 57.943 58.200 0.061 0.000 1.063 199 S CB 0.652 63.871 63.200 0.031 0.000 0.972 199 S HN 0.815 nan 8.310 nan 0.000 0.486 200 V N 3.363 123.367 119.914 0.149 0.000 2.668 200 V HA 0.314 4.434 4.120 0.000 0.000 0.304 200 V C -0.902 175.297 176.094 0.174 0.000 1.071 200 V CA -0.987 61.398 62.300 0.140 0.000 0.894 200 V CB 2.165 34.071 31.823 0.139 0.000 1.008 200 V HN 0.734 nan 8.190 nan 0.000 0.425 201 D N 3.737 124.184 120.400 0.079 0.000 2.396 201 D HA 0.391 5.031 4.640 0.000 0.000 0.225 201 D C 1.034 177.319 176.300 -0.026 0.000 1.121 201 D CA -0.172 53.856 54.000 0.048 0.000 0.853 201 D CB 1.288 42.080 40.800 -0.015 0.000 1.043 201 D HN 0.441 nan 8.370 nan 0.000 0.500 202 L N 3.384 124.585 121.223 -0.037 0.000 2.042 202 L HA -0.146 4.194 4.340 0.000 0.000 0.210 202 L C 2.401 179.150 176.870 -0.202 0.000 1.076 202 L CA 0.921 55.700 54.840 -0.101 0.000 0.749 202 L CB -0.343 41.653 42.059 -0.104 0.000 0.893 202 L HN 0.444 nan 8.230 nan 0.000 0.432 203 K N 0.565 120.716 120.400 -0.415 0.000 2.152 203 K HA -0.200 4.120 4.320 0.000 0.000 0.206 203 K C 1.972 178.171 176.600 -0.668 0.000 1.048 203 K CA 1.417 57.086 56.287 -1.029 0.000 0.933 203 K CB 0.006 31.950 32.500 -0.928 0.000 0.721 203 K HN 0.315 nan 8.250 nan 0.000 0.447 204 A N 0.037 122.666 122.820 -0.318 0.000 2.021 204 A HA 0.044 4.364 4.320 0.000 0.000 0.216 204 A C 1.750 179.288 177.584 -0.076 0.000 1.163 204 A CA 0.706 52.639 52.037 -0.174 0.000 0.676 204 A CB 0.012 18.946 19.000 -0.110 0.000 0.818 204 A HN 0.252 nan 8.150 nan 0.000 0.453 205 I N -0.887 119.655 120.570 -0.048 0.000 3.039 205 I HA 0.180 4.350 4.170 0.000 0.000 0.270 205 I C 0.443 176.605 176.117 0.074 0.000 1.150 205 I CA 0.496 61.807 61.300 0.018 0.000 1.448 205 I CB 0.078 38.091 38.000 0.022 0.000 1.197 205 I HN 0.091 nan 8.210 nan 0.000 0.450 206 L N 1.874 123.164 121.223 0.112 0.000 2.352 206 L HA 0.436 4.776 4.340 0.000 0.000 0.269 206 L C -2.216 174.895 176.870 0.400 0.000 1.034 206 L CA -1.916 53.042 54.840 0.197 0.000 0.806 206 L CB 0.548 42.707 42.059 0.167 0.000 1.244 206 L HN -0.128 nan 8.230 nan 0.000 0.447 207 P HA 0.124 nan 4.420 nan 0.000 0.277 207 P C -0.154 177.152 177.300 0.010 0.000 1.271 207 P CA -0.379 62.859 63.100 0.232 0.000 0.795 207 P CB 0.876 32.648 31.700 0.119 0.000 1.101 208 E N -0.595 119.323 120.200 -0.471 0.000 2.077 208 E HA -0.143 4.207 4.350 0.000 0.000 0.193 208 E C -0.082 176.105 176.600 -0.687 0.000 0.989 208 E CA 1.444 57.248 56.400 -0.993 0.000 0.800 208 E CB -0.104 29.002 29.700 -0.991 0.000 0.746 208 E HN 0.463 nan 8.360 nan 0.000 0.452 209 W N 1.014 122.198 121.300 -0.195 0.000 2.429 209 W HA 0.348 5.008 4.660 -0.000 0.000 0.314 209 W C -0.281 176.197 176.519 -0.067 0.000 1.062 209 W CA -0.761 56.518 57.345 -0.111 0.000 1.211 209 W CB 1.194 30.592 29.460 -0.104 0.000 1.305 209 W HN -0.233 nan 8.180 nan 0.000 0.476 210 V N 0.034 120.019 119.914 0.118 0.000 3.141 210 V HA 0.810 4.930 4.120 0.000 0.000 0.312 210 V C -0.484 175.619 176.094 0.016 0.000 1.157 210 V CA -1.117 61.211 62.300 0.046 0.000 1.041 210 V CB 1.901 33.713 31.823 -0.018 0.000 1.071 210 V HN 0.309 nan 8.190 nan 0.000 0.441 211 S N 0.927 116.596 115.700 -0.052 0.000 2.482 211 S HA 0.808 5.278 4.470 0.000 0.000 0.303 211 S C -0.393 174.029 174.600 -0.298 0.000 1.091 211 S CA -0.396 57.736 58.200 -0.114 0.000 1.057 211 S CB 1.525 64.675 63.200 -0.082 0.000 1.031 211 S HN 1.549 nan 8.310 nan 0.000 0.485 212 V N 0.607 120.306 119.914 -0.358 0.000 2.667 212 V HA 1.108 5.228 4.120 0.000 0.000 0.308 212 V C 0.328 176.041 176.094 -0.635 0.000 1.048 212 V CA -0.192 61.732 62.300 -0.628 0.000 0.928 212 V CB 0.983 32.474 31.823 -0.553 0.000 1.004 212 V HN 1.047 nan 8.190 nan 0.000 0.444 213 G N 1.940 109.984 108.800 -1.261 0.000 2.348 213 G HA2 0.570 4.530 3.960 0.000 0.000 0.296 213 G HA3 0.570 4.530 3.960 0.000 0.000 0.296 213 G C -1.979 172.050 174.900 -1.452 0.000 1.258 213 G CA -0.753 43.663 45.100 -1.139 0.000 0.868 213 G HN 0.706 nan 8.290 nan 0.000 0.488 214 F N 0.825 120.477 119.950 -0.498 0.000 2.561 214 F HA 0.816 5.343 4.527 0.000 0.000 0.321 214 F C 0.664 176.501 175.800 0.062 0.000 1.065 214 F CA -0.355 57.495 58.000 -0.251 0.000 0.934 214 F CB 2.698 41.459 39.000 -0.400 0.000 1.215 214 F HN 0.685 nan 8.300 nan 0.000 0.471 215 S N 0.328 116.169 115.700 0.235 0.000 2.579 215 S HA 0.988 5.458 4.470 0.000 0.000 0.272 215 S C -0.836 173.764 174.600 -0.000 0.000 1.141 215 S CA -0.491 57.763 58.200 0.091 0.000 0.843 215 S CB 2.016 65.170 63.200 -0.077 0.000 1.122 215 S HN 1.240 nan 8.310 nan 0.000 0.468 216 G N -0.876 107.926 108.800 0.003 0.000 2.608 216 G HA2 0.797 4.757 3.960 0.000 0.000 0.291 216 G HA3 0.797 4.757 3.960 0.000 0.000 0.291 216 G C -0.613 174.286 174.900 -0.001 0.000 1.425 216 G CA -0.303 44.760 45.100 -0.061 0.000 0.787 216 G HN 1.561 nan 8.290 nan 0.000 0.484 217 G N -1.876 106.884 108.800 -0.065 0.000 2.703 217 G HA2 0.621 4.581 3.960 0.000 0.000 0.294 217 G HA3 0.621 4.581 3.960 0.000 0.000 0.294 217 G C -1.904 173.015 174.900 0.032 0.000 1.451 217 G CA -0.375 44.729 45.100 0.007 0.000 0.869 217 G HN 1.253 nan 8.290 nan 0.000 0.516 218 V N 1.592 121.549 119.914 0.072 0.000 2.357 218 V HA 0.515 4.635 4.120 0.000 0.000 0.281 218 V C 1.109 177.214 176.094 0.019 0.000 1.015 218 V CA 0.315 62.667 62.300 0.086 0.000 0.827 218 V CB 1.125 33.035 31.823 0.144 0.000 1.018 218 V HN 1.121 nan 8.190 nan 0.000 0.432 219 G N 3.307 112.071 108.800 -0.059 0.000 2.551 219 G HA2 -0.049 3.911 3.960 0.000 0.000 0.216 219 G HA3 -0.049 3.911 3.960 0.000 0.000 0.216 219 G C 0.526 175.350 174.900 -0.127 0.000 1.137 219 G CA 0.112 45.148 45.100 -0.107 0.000 0.798 219 G HN 0.614 nan 8.290 nan 0.000 0.536 220 N N -0.467 118.155 118.700 -0.130 0.000 2.540 220 N HA 0.424 5.164 4.740 0.000 0.000 0.275 220 N C 1.172 176.672 175.510 -0.016 0.000 1.053 220 N CA -0.102 52.880 53.050 -0.114 0.000 0.876 220 N CB 1.403 39.761 38.487 -0.214 0.000 1.284 220 N HN -0.054 nan 8.380 nan 0.000 0.518 221 A N 2.983 125.817 122.820 0.023 0.000 2.076 221 A HA -0.117 4.203 4.320 0.000 0.000 0.220 221 A C 2.021 179.653 177.584 0.079 0.000 1.160 221 A CA 1.872 53.960 52.037 0.084 0.000 0.653 221 A CB -0.385 18.638 19.000 0.038 0.000 0.801 221 A HN 0.736 nan 8.150 nan 0.000 0.455 222 A N -0.555 122.280 122.820 0.026 0.000 2.066 222 A HA -0.009 4.311 4.320 0.000 0.000 0.218 222 A C 1.212 178.823 177.584 0.046 0.000 1.157 222 A CA 1.058 53.107 52.037 0.021 0.000 0.670 222 A CB -0.133 18.860 19.000 -0.011 0.000 0.804 222 A HN 0.584 nan 8.150 nan 0.000 0.453 223 E N -0.802 119.424 120.200 0.043 0.000 3.269 223 E HA 0.238 4.588 4.350 0.000 0.000 0.221 223 E C -0.949 175.701 176.600 0.083 0.000 1.113 223 E CA -0.647 55.778 56.400 0.043 0.000 1.385 223 E CB 0.133 29.817 29.700 -0.027 0.000 1.345 223 E HN 0.507 nan 8.360 nan 0.000 0.435 224 F N 3.134 123.079 119.950 -0.008 0.000 2.506 224 F HA 0.036 4.563 4.527 0.000 0.000 0.351 224 F C 0.497 176.302 175.800 0.008 0.000 1.136 224 F CA 0.278 58.281 58.000 0.005 0.000 1.298 224 F CB 0.505 39.510 39.000 0.007 0.000 1.145 224 F HN 0.130 nan 8.300 nan 0.000 0.593 225 E N 2.277 121.872 120.200 -1.008 0.000 2.390 225 E HA 0.379 4.729 4.350 0.000 0.000 0.280 225 E C -1.562 174.334 176.600 -1.173 0.000 0.992 225 E CA -1.030 54.880 56.400 -0.816 0.000 0.790 225 E CB 1.394 30.855 29.700 -0.399 0.000 1.248 225 E HN 0.579 nan 8.360 nan 0.000 0.447 226 T N -0.791 113.332 114.554 -0.718 0.000 2.874 226 T HA 0.384 4.734 4.350 0.000 0.000 0.281 226 T C -0.150 174.189 174.700 -0.602 0.000 0.994 226 T CA -0.612 61.195 62.100 -0.489 0.000 1.015 226 T CB 0.765 69.561 68.868 -0.121 0.000 1.028 226 T HN 0.560 nan 8.240 nan 0.000 0.523 227 H N 0.994 120.073 119.070 0.015 0.000 2.490 227 H HA 0.306 4.862 4.556 0.000 0.000 0.230 227 H C -1.182 174.163 175.328 0.028 0.000 1.417 227 H CA -0.660 55.424 56.048 0.060 0.000 1.449 227 H CB 0.260 30.035 29.762 0.021 0.000 1.649 227 H HN 0.626 nan 8.280 nan 0.000 0.519 228 D N 2.103 122.584 120.400 0.135 0.000 2.198 228 D HA 0.168 4.808 4.640 0.000 0.000 0.245 228 D C 0.492 176.840 176.300 0.080 0.000 1.079 228 D CA -0.450 53.596 54.000 0.077 0.000 0.854 228 D CB 2.999 43.854 40.800 0.092 0.000 1.148 228 D HN 0.247 nan 8.370 nan 0.000 0.456 229 V N 1.360 121.230 119.914 -0.074 0.000 2.398 229 V HA 0.220 4.340 4.120 0.000 0.000 0.286 229 V C 0.271 176.461 176.094 0.159 0.000 1.026 229 V CA -0.530 61.725 62.300 -0.075 0.000 0.868 229 V CB 1.310 32.749 31.823 -0.641 0.000 0.982 229 V HN 0.304 nan 8.190 nan 0.000 0.443 230 L N 4.736 126.132 121.223 0.288 0.000 2.202 230 L HA 0.334 4.674 4.340 0.000 0.000 0.205 230 L C 1.283 178.428 176.870 0.458 0.000 1.083 230 L CA 1.567 56.617 54.840 0.350 0.000 0.790 230 L CB -0.616 41.578 42.059 0.225 0.000 0.942 230 L HN 1.086 nan 8.230 nan 0.000 0.452 231 S N -3.429 112.558 115.700 0.478 0.000 2.596 231 S HA 0.586 5.056 4.470 0.000 0.000 0.270 231 S C -1.920 173.088 174.600 0.680 0.000 1.155 231 S CA -0.773 57.672 58.200 0.410 0.000 0.827 231 S CB 2.166 65.529 63.200 0.271 0.000 1.130 231 S HN 0.085 nan 8.310 nan 0.000 0.467 232 W N 1.388 122.952 121.300 0.440 0.000 3.615 232 W HA 0.625 5.285 4.660 0.000 0.000 0.319 232 W C -2.712 174.065 176.519 0.430 0.000 1.172 232 W CA -1.312 56.393 57.345 0.600 0.000 1.240 232 W CB 1.071 31.076 29.460 0.908 0.000 1.313 232 W HN 0.858 nan 8.180 nan 0.000 0.487 233 Y N 7.258 127.759 120.300 0.335 0.000 2.409 233 Y HA 0.753 5.303 4.550 -0.000 0.000 0.343 233 Y C -2.008 173.721 175.900 -0.286 0.000 0.973 233 Y CA -1.786 56.240 58.100 -0.124 0.000 1.064 233 Y CB 1.484 39.923 38.460 -0.034 0.000 1.207 233 Y HN 0.266 nan 8.280 nan 0.000 0.452 234 F N 3.962 122.849 119.950 -1.771 0.000 2.596 234 F HA 0.712 5.239 4.527 0.000 0.000 0.311 234 F C -1.524 173.412 175.800 -1.441 0.000 1.116 234 F CA -0.212 56.877 58.000 -1.519 0.000 0.957 234 F CB 2.042 39.975 39.000 -1.779 0.000 1.250 234 F HN 0.543 nan 8.300 nan 0.000 0.444 235 T N 2.567 116.212 114.554 -1.515 0.000 2.933 235 T HA 0.683 5.033 4.350 0.000 0.000 0.305 235 T C -1.250 172.976 174.700 -0.790 0.000 1.092 235 T CA -0.928 60.640 62.100 -0.887 0.000 1.008 235 T CB 1.622 70.197 68.868 -0.489 0.000 1.102 235 T HN 0.705 nan 8.240 nan 0.000 0.469 236 S N 1.855 117.344 115.700 -0.351 0.000 2.541 236 S HA 0.759 5.229 4.470 0.000 0.000 0.271 236 S C -1.476 173.110 174.600 -0.023 0.000 1.133 236 S CA -0.905 57.232 58.200 -0.105 0.000 0.876 236 S CB 2.091 65.331 63.200 0.066 0.000 1.105 236 S HN 0.838 nan 8.310 nan 0.000 0.470 237 N N 1.462 120.175 118.700 0.022 0.000 2.406 237 N HA 0.279 5.019 4.740 0.000 0.000 0.283 237 N C -1.776 173.758 175.510 0.041 0.000 1.074 237 N CA -0.504 52.557 53.050 0.019 0.000 0.916 237 N CB 1.514 39.999 38.487 -0.003 0.000 1.639 237 N HN 0.703 nan 8.380 nan 0.000 0.485 238 L N 2.761 124.003 121.223 0.033 0.000 2.315 238 L HA 0.480 4.820 4.340 0.000 0.000 0.283 238 L C 0.602 177.492 176.870 0.033 0.000 1.089 238 L CA 0.649 55.513 54.840 0.039 0.000 0.833 238 L CB 0.645 42.716 42.059 0.020 0.000 1.170 238 L HN 0.852 nan 8.230 nan 0.000 0.442 239 E N 0.000 120.224 120.200 0.039 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