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 1u1d_1_E DATA FIRST_RESID 3 DATA SEQUENCE KSDVFHLGLT KNDLQGATLA IVPGDPDRVE KIAALMDKPV KLASHREFTT DATA SEQUENCE WRAELDGKPV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPLEFPAVA DFECTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF YPGQERYDTY SGRVVRHFKG SMEEWQAMGV MNYEMESATL DATA SEQUENCE LTMCASQGLR AGMVAGVIVN RTQQEIPNAE TMKQTESHAV KIVVEAARRL DATA SEQUENCE L 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.595 176.600 -0.008 0.000 0.988 3 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 3 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 4 S N 0.678 116.363 115.700 -0.025 0.000 2.575 4 S HA 0.402 4.872 4.470 0.000 0.000 0.278 4 S C -1.093 173.462 174.600 -0.075 0.000 1.139 4 S CA -0.398 57.779 58.200 -0.039 0.000 0.954 4 S CB 1.747 64.922 63.200 -0.042 0.000 1.054 4 S HN 0.237 nan 8.310 nan 0.000 0.483 5 D N 1.609 121.958 120.400 -0.084 0.000 2.367 5 D HA 0.176 4.816 4.640 0.000 0.000 0.207 5 D C 0.540 176.721 176.300 -0.200 0.000 1.034 5 D CA 0.624 54.551 54.000 -0.121 0.000 0.861 5 D CB 0.670 41.419 40.800 -0.084 0.000 0.943 5 D HN 0.447 nan 8.370 nan 0.000 0.515 6 V N -3.244 116.559 119.914 -0.185 0.000 3.113 6 V HA 0.416 4.537 4.120 0.000 0.000 0.316 6 V C 0.612 176.573 176.094 -0.222 0.000 1.125 6 V CA -0.907 61.248 62.300 -0.240 0.000 1.026 6 V CB 1.247 33.010 31.823 -0.100 0.000 1.080 6 V HN -0.101 nan 8.190 nan 0.000 0.444 7 F N -0.437 119.456 119.950 -0.096 0.000 2.234 7 F HA 0.049 4.576 4.527 0.000 0.000 0.296 7 F C 2.116 177.667 175.800 -0.416 0.000 1.089 7 F CA 2.018 59.859 58.000 -0.266 0.000 1.343 7 F CB 0.113 38.915 39.000 -0.331 0.000 1.040 7 F HN 0.706 nan 8.300 nan 0.000 0.498 8 H N -1.745 117.392 119.070 0.112 0.000 2.521 8 H HA 0.193 4.749 4.556 0.000 0.000 0.267 8 H C 1.919 177.280 175.328 0.057 0.000 0.963 8 H CA 0.265 56.350 56.048 0.062 0.000 1.175 8 H CB -0.033 29.723 29.762 -0.009 0.000 1.450 8 H HN -0.016 nan 8.280 nan 0.000 0.472 9 L N 0.069 121.344 121.223 0.086 0.000 2.201 9 L HA 0.081 4.421 4.340 0.000 0.000 0.212 9 L C 0.930 177.940 176.870 0.233 0.000 1.105 9 L CA 0.865 55.773 54.840 0.113 0.000 0.775 9 L CB -0.397 41.669 42.059 0.011 0.000 0.913 9 L HN 0.563 nan 8.230 nan 0.000 0.440 10 G N 1.258 110.143 108.800 0.141 0.000 2.324 10 G HA2 -0.254 3.706 3.960 0.000 0.000 0.292 10 G HA3 -0.254 3.706 3.960 0.000 0.000 0.292 10 G C -0.461 174.509 174.900 0.118 0.000 1.079 10 G CA -0.021 45.168 45.100 0.147 0.000 1.026 10 G HN 0.212 nan 8.290 nan 0.000 0.506 11 L N -0.306 120.946 121.223 0.048 0.000 2.376 11 L HA 0.858 5.198 4.340 0.000 0.000 0.258 11 L C 0.668 177.534 176.870 -0.007 0.000 1.013 11 L CA -0.601 54.254 54.840 0.024 0.000 0.822 11 L CB 2.533 44.608 42.059 0.026 0.000 1.388 11 L HN 0.404 nan 8.230 nan 0.000 0.413 12 T N -3.258 111.289 114.554 -0.011 0.000 2.942 12 T HA 0.350 4.700 4.350 0.000 0.000 0.289 12 T C 0.567 175.254 174.700 -0.021 0.000 1.044 12 T CA -0.848 61.239 62.100 -0.022 0.000 1.023 12 T CB 2.111 70.967 68.868 -0.021 0.000 1.123 12 T HN 0.531 nan 8.240 nan 0.000 0.512 13 K N 0.245 120.630 120.400 -0.025 0.000 2.147 13 K HA -0.115 4.205 4.320 0.000 0.000 0.205 13 K C 2.139 178.727 176.600 -0.020 0.000 1.049 13 K CA 1.027 57.300 56.287 -0.022 0.000 0.936 13 K CB -0.099 32.387 32.500 -0.023 0.000 0.722 13 K HN 0.598 nan 8.250 nan 0.000 0.446 14 N N 0.829 119.517 118.700 -0.020 0.000 2.331 14 N HA -0.142 4.598 4.740 0.000 0.000 0.180 14 N C 0.902 176.399 175.510 -0.020 0.000 1.019 14 N CA 0.975 54.013 53.050 -0.019 0.000 0.881 14 N CB 0.059 38.535 38.487 -0.019 0.000 0.972 14 N HN 0.198 nan 8.380 nan 0.000 0.435 15 D N 0.722 121.110 120.400 -0.020 0.000 2.182 15 D HA -0.118 4.522 4.640 0.000 0.000 0.201 15 D C 1.858 178.146 176.300 -0.021 0.000 0.986 15 D CA 0.570 54.557 54.000 -0.023 0.000 0.847 15 D CB 0.078 40.867 40.800 -0.020 0.000 0.942 15 D HN 0.244 nan 8.370 nan 0.000 0.467 16 L N 0.247 121.459 121.223 -0.018 0.000 2.217 16 L HA -0.019 4.321 4.340 0.000 0.000 0.211 16 L C 0.958 177.816 176.870 -0.019 0.000 1.107 16 L CA 0.767 55.596 54.840 -0.018 0.000 0.783 16 L CB -0.244 41.803 42.059 -0.021 0.000 0.919 16 L HN 0.026 nan 8.230 nan 0.000 0.442 17 Q N -0.508 119.280 119.800 -0.019 0.000 2.468 17 Q HA -0.259 4.081 4.340 0.000 0.000 0.289 17 Q C 0.953 176.941 176.000 -0.019 0.000 1.299 17 Q CA 0.331 56.123 55.803 -0.018 0.000 0.838 17 Q CB -1.818 26.910 28.738 -0.017 0.000 1.195 17 Q HN 0.658 nan 8.270 nan 0.000 0.456 18 G N -2.075 106.713 108.800 -0.021 0.000 2.136 18 G HA2 -0.239 3.721 3.960 0.000 0.000 0.242 18 G HA3 -0.239 3.721 3.960 0.000 0.000 0.242 18 G C 0.170 175.053 174.900 -0.029 0.000 0.989 18 G CA 0.228 45.314 45.100 -0.023 0.000 0.682 18 G HN 1.063 nan 8.290 nan 0.000 0.522 19 A N 0.203 123.003 122.820 -0.033 0.000 2.450 19 A HA 0.680 5.000 4.320 0.000 0.000 0.255 19 A C 1.459 179.003 177.584 -0.067 0.000 1.096 19 A CA 1.399 53.409 52.037 -0.045 0.000 0.778 19 A CB 0.353 19.328 19.000 -0.042 0.000 1.031 19 A HN 1.460 nan 8.150 nan 0.000 0.494 20 T N 0.647 115.154 114.554 -0.080 0.000 2.971 20 T HA 0.309 4.659 4.350 0.000 0.000 0.252 20 T C 0.320 174.917 174.700 -0.172 0.000 1.022 20 T CA 0.079 62.115 62.100 -0.106 0.000 0.980 20 T CB -0.300 68.525 68.868 -0.072 0.000 1.044 20 T HN 0.405 nan 8.240 nan 0.000 0.501 21 L N 1.738 122.869 121.223 -0.154 0.000 2.325 21 L HA 0.809 5.149 4.340 0.000 0.000 0.278 21 L C -1.060 175.692 176.870 -0.197 0.000 1.023 21 L CA -0.800 53.928 54.840 -0.186 0.000 0.811 21 L CB 1.667 43.661 42.059 -0.109 0.000 1.249 21 L HN 0.268 nan 8.230 nan 0.000 0.431 22 A N 5.464 128.128 122.820 -0.260 0.000 2.381 22 A HA 0.654 4.974 4.320 0.000 0.000 0.299 22 A C -1.085 176.466 177.584 -0.055 0.000 1.049 22 A CA -0.483 51.458 52.037 -0.161 0.000 0.715 22 A CB 0.973 19.844 19.000 -0.214 0.000 1.222 22 A HN 0.619 nan 8.150 nan 0.000 0.428 23 I N 2.542 123.112 120.570 0.001 0.000 2.352 23 I HA 0.353 4.523 4.170 0.000 0.000 0.290 23 I C -0.069 176.093 176.117 0.074 0.000 1.036 23 I CA -0.470 60.851 61.300 0.035 0.000 1.336 23 I CB 1.615 39.625 38.000 0.017 0.000 1.407 23 I HN 0.429 nan 8.210 nan 0.000 0.497 24 V N 5.908 125.884 119.914 0.105 0.000 2.266 24 V HA 0.506 4.626 4.120 0.000 0.000 0.271 24 V C -2.482 173.663 176.094 0.084 0.000 1.032 24 V CA -1.927 60.448 62.300 0.125 0.000 0.806 24 V CB 0.299 32.238 31.823 0.193 0.000 1.052 24 V HN 0.464 nan 8.190 nan 0.000 0.449 25 P HA 0.328 nan 4.420 nan 0.000 0.278 25 P C 0.949 178.276 177.300 0.045 0.000 1.258 25 P CA 0.131 63.256 63.100 0.041 0.000 0.811 25 P CB 1.942 33.654 31.700 0.020 0.000 1.063 26 G N 0.348 109.165 108.800 0.028 0.000 2.411 26 G HA2 -0.090 3.870 3.960 0.000 0.000 0.213 26 G HA3 -0.090 3.870 3.960 0.000 0.000 0.213 26 G C 0.170 175.073 174.900 0.004 0.000 1.166 26 G CA 0.408 45.521 45.100 0.020 0.000 0.802 26 G HN 0.586 nan 8.290 nan 0.000 0.533 27 D N 0.580 120.977 120.400 -0.004 0.000 2.317 27 D HA 0.268 4.908 4.640 0.000 0.000 0.252 27 D C -0.856 175.435 176.300 -0.015 0.000 1.174 27 D CA -2.011 51.978 54.000 -0.019 0.000 0.866 27 D CB 1.890 42.675 40.800 -0.026 0.000 1.127 27 D HN -0.003 nan 8.370 nan 0.000 0.467 28 P HA -0.112 nan 4.420 nan 0.000 0.220 28 P C 0.345 177.635 177.300 -0.017 0.000 1.148 28 P CA 0.860 63.960 63.100 -0.001 0.000 0.803 28 P CB 0.355 32.051 31.700 -0.007 0.000 0.782 29 D N -0.588 119.791 120.400 -0.034 0.000 2.317 29 D HA -0.052 4.588 4.640 0.000 0.000 0.211 29 D C 1.998 178.245 176.300 -0.089 0.000 0.966 29 D CA 0.438 54.405 54.000 -0.055 0.000 0.876 29 D CB -0.091 40.682 40.800 -0.045 0.000 0.927 29 D HN 0.203 nan 8.370 nan 0.000 0.519 30 R N 0.659 121.115 120.500 -0.075 0.000 2.276 30 R HA -0.011 4.329 4.340 0.000 0.000 0.203 30 R C 1.960 178.184 176.300 -0.126 0.000 1.017 30 R CA 0.125 56.173 56.100 -0.086 0.000 1.010 30 R CB 0.230 30.501 30.300 -0.049 0.000 0.900 30 R HN -0.034 nan 8.270 nan 0.000 0.469 31 V N 0.644 120.475 119.914 -0.139 0.000 2.343 31 V HA -0.238 3.882 4.120 0.000 0.000 0.247 31 V C 2.096 177.925 176.094 -0.442 0.000 1.051 31 V CA 1.980 64.172 62.300 -0.181 0.000 1.036 31 V CB -0.379 31.403 31.823 -0.068 0.000 0.654 31 V HN 0.404 nan 8.190 nan 0.000 0.451 32 E N -0.058 119.761 120.200 -0.635 0.000 2.106 32 E HA -0.220 4.130 4.350 0.000 0.000 0.192 32 E C 2.311 178.606 176.600 -0.507 0.000 0.984 32 E CA 1.073 56.915 56.400 -0.929 0.000 0.806 32 E CB -0.015 29.218 29.700 -0.779 0.000 0.750 32 E HN 0.524 nan 8.360 nan 0.000 0.458 33 K N 0.078 120.296 120.400 -0.303 0.000 2.063 33 K HA -0.157 4.163 4.320 0.000 0.000 0.208 33 K C 2.079 178.589 176.600 -0.151 0.000 1.048 33 K CA 1.457 57.633 56.287 -0.185 0.000 0.928 33 K CB -0.083 32.343 32.500 -0.124 0.000 0.713 33 K HN 0.186 nan 8.250 nan 0.000 0.442 34 I N 0.427 120.910 120.570 -0.145 0.000 2.286 34 I HA -0.211 3.959 4.170 0.000 0.000 0.245 34 I C 2.387 178.452 176.117 -0.086 0.000 1.104 34 I CA 0.999 62.243 61.300 -0.093 0.000 1.397 34 I CB -0.271 37.691 38.000 -0.063 0.000 1.072 34 I HN 0.110 nan 8.210 nan 0.000 0.417 35 A N 0.715 123.457 122.820 -0.130 0.000 1.969 35 A HA -0.074 4.246 4.320 0.000 0.000 0.218 35 A C 2.471 180.031 177.584 -0.040 0.000 1.169 35 A CA 1.645 53.650 52.037 -0.054 0.000 0.635 35 A CB -0.721 18.266 19.000 -0.021 0.000 0.810 35 A HN 0.417 nan 8.150 nan 0.000 0.445 36 A N -1.078 121.671 122.820 -0.117 0.000 2.066 36 A HA 0.131 4.451 4.320 0.000 0.000 0.218 36 A C 1.903 179.466 177.584 -0.036 0.000 1.157 36 A CA 1.220 53.216 52.037 -0.068 0.000 0.670 36 A CB -0.376 18.559 19.000 -0.109 0.000 0.804 36 A HN 0.404 nan 8.150 nan 0.000 0.453 37 L N -0.863 120.335 121.223 -0.043 0.000 2.291 37 L HA 0.112 4.452 4.340 0.000 0.000 0.214 37 L C 1.200 178.061 176.870 -0.015 0.000 1.120 37 L CA 1.002 55.824 54.840 -0.030 0.000 0.799 37 L CB -0.281 41.756 42.059 -0.037 0.000 0.925 37 L HN 0.387 nan 8.230 nan 0.000 0.446 38 M N -1.466 118.132 119.600 -0.004 0.000 2.613 38 M HA 0.215 4.695 4.480 0.000 0.000 0.301 38 M C -0.311 176.002 176.300 0.022 0.000 1.205 38 M CA -0.743 54.561 55.300 0.008 0.000 0.950 38 M CB 0.764 33.373 32.600 0.014 0.000 1.585 38 M HN -0.181 nan 8.290 nan 0.000 0.490 39 D N 1.753 122.165 120.400 0.021 0.000 2.345 39 D HA 0.120 4.760 4.640 0.000 0.000 0.247 39 D C -0.468 175.857 176.300 0.041 0.000 1.108 39 D CA 0.211 54.226 54.000 0.026 0.000 0.894 39 D CB 0.714 41.524 40.800 0.016 0.000 1.203 39 D HN 0.436 nan 8.370 nan 0.000 0.430 40 K N 0.586 121.014 120.400 0.047 0.000 4.387 40 K HA -0.127 4.193 4.320 0.000 0.000 0.290 40 K C -2.528 174.128 176.600 0.093 0.000 0.936 40 K CA -0.018 56.303 56.287 0.056 0.000 0.890 40 K CB -0.932 31.587 32.500 0.032 0.000 1.617 40 K HN 0.314 nan 8.250 nan 0.000 0.437 41 P HA 0.274 nan 4.420 nan 0.000 0.293 41 P C -0.564 176.893 177.300 0.262 0.000 1.300 41 P CA -0.394 62.893 63.100 0.311 0.000 0.792 41 P CB 1.405 33.337 31.700 0.387 0.000 0.925 42 V N 3.838 123.799 119.914 0.078 0.000 2.577 42 V HA 0.324 4.444 4.120 0.000 0.000 0.303 42 V C 0.330 175.917 176.094 -0.846 0.000 1.042 42 V CA -0.899 61.201 62.300 -0.333 0.000 0.872 42 V CB 2.162 33.878 31.823 -0.178 0.000 0.998 42 V HN 0.450 nan 8.190 nan 0.000 0.423 43 K N 3.222 122.740 120.400 -1.470 0.000 2.339 43 K HA 0.430 4.750 4.320 0.000 0.000 0.286 43 K C 0.049 176.262 176.600 -0.644 0.000 1.050 43 K CA -0.178 55.187 56.287 -1.537 0.000 0.956 43 K CB 0.860 32.615 32.500 -1.243 0.000 0.990 43 K HN 0.639 nan 8.250 nan 0.000 0.475 44 L N 2.671 123.633 121.223 -0.434 0.000 2.356 44 L HA 0.309 4.649 4.340 0.000 0.000 0.193 44 L C 0.361 177.144 176.870 -0.145 0.000 1.087 44 L CA 0.213 54.927 54.840 -0.210 0.000 0.817 44 L CB 0.363 42.355 42.059 -0.112 0.000 1.035 44 L HN 0.708 nan 8.230 nan 0.000 0.482 45 A N -1.365 121.390 122.820 -0.109 0.000 2.572 45 A HA 0.684 5.004 4.320 0.000 0.000 0.295 45 A C -1.032 176.487 177.584 -0.108 0.000 1.072 45 A CA -0.279 51.692 52.037 -0.110 0.000 0.691 45 A CB 1.886 20.884 19.000 -0.004 0.000 1.291 45 A HN -0.120 nan 8.150 nan 0.000 0.404 46 S N 0.372 115.903 115.700 -0.280 0.000 2.571 46 S HA 0.561 5.031 4.470 0.000 0.000 0.238 46 S C -1.582 172.828 174.600 -0.316 0.000 1.153 46 S CA -0.255 57.844 58.200 -0.168 0.000 1.141 46 S CB -0.051 63.106 63.200 -0.071 0.000 1.133 46 S HN 0.736 nan 8.310 nan 0.000 0.464 47 H N 2.202 121.365 119.070 0.156 0.000 2.667 47 H HA 0.618 5.174 4.556 0.000 0.000 0.353 47 H C 0.564 175.995 175.328 0.172 0.000 1.072 47 H CA -0.847 55.300 56.048 0.165 0.000 1.214 47 H CB 1.238 31.120 29.762 0.201 0.000 1.600 47 H HN 0.613 nan 8.280 nan 0.000 0.527 48 R N 0.745 121.366 120.500 0.201 0.000 3.934 48 R HA -0.245 4.095 4.340 0.000 0.000 0.384 48 R C 0.909 177.126 176.300 -0.138 0.000 0.241 48 R CA 1.941 58.056 56.100 0.025 0.000 1.241 48 R CB -0.770 29.548 30.300 0.030 0.000 0.999 48 R HN 0.843 nan 8.270 nan 0.000 0.562 49 E N 1.774 121.695 120.200 -0.465 0.000 2.463 49 E HA 0.075 4.425 4.350 0.000 0.000 0.193 49 E C -0.194 176.138 176.600 -0.447 0.000 1.041 49 E CA 0.366 56.479 56.400 -0.478 0.000 0.879 49 E CB 0.260 29.638 29.700 -0.536 0.000 0.997 49 E HN 0.334 nan 8.360 nan 0.000 0.478 50 F N 1.772 121.774 119.950 0.087 0.000 2.361 50 F HA 0.352 4.879 4.527 -0.000 0.000 0.364 50 F C 0.114 175.971 175.800 0.096 0.000 1.120 50 F CA -0.733 57.326 58.000 0.098 0.000 1.102 50 F CB 1.614 40.689 39.000 0.125 0.000 1.183 50 F HN -0.315 nan 8.300 nan 0.000 0.476 51 T N 1.790 116.489 114.554 0.241 0.000 2.792 51 T HA 0.447 4.797 4.350 0.000 0.000 0.280 51 T C -0.247 174.605 174.700 0.254 0.000 0.990 51 T CA -0.730 61.497 62.100 0.211 0.000 0.960 51 T CB 1.397 70.379 68.868 0.189 0.000 0.939 51 T HN 0.413 nan 8.240 nan 0.000 0.439 52 T N 3.097 117.787 114.554 0.227 0.000 2.792 52 T HA 0.490 4.840 4.350 0.000 0.000 0.280 52 T C -1.099 173.735 174.700 0.223 0.000 0.990 52 T CA -0.643 61.584 62.100 0.212 0.000 0.960 52 T CB 0.750 69.694 68.868 0.126 0.000 0.939 52 T HN 0.479 nan 8.240 nan 0.000 0.439 53 W N 2.016 123.329 121.300 0.022 0.000 2.702 53 W HA 0.595 5.255 4.660 -0.000 0.000 0.331 53 W C 0.213 176.735 176.519 0.004 0.000 1.049 53 W CA -1.023 56.328 57.345 0.010 0.000 1.230 53 W CB 1.376 30.840 29.460 0.008 0.000 1.408 53 W HN 0.379 nan 8.180 nan 0.000 0.492 54 R N 2.103 122.690 120.500 0.145 0.000 2.474 54 R HA 0.864 5.204 4.340 0.000 0.000 0.295 54 R C -0.559 175.816 176.300 0.125 0.000 0.980 54 R CA -0.298 55.858 56.100 0.093 0.000 0.934 54 R CB 1.262 31.571 30.300 0.015 0.000 1.101 54 R HN 0.630 nan 8.270 nan 0.000 0.469 55 A N 2.760 125.636 122.820 0.094 0.000 2.552 55 A HA 0.485 4.805 4.320 0.000 0.000 0.288 55 A C -1.526 176.083 177.584 0.041 0.000 1.193 55 A CA -0.685 51.401 52.037 0.083 0.000 0.713 55 A CB 1.821 20.878 19.000 0.094 0.000 1.305 55 A HN 0.714 nan 8.150 nan 0.000 0.424 56 E N -0.453 119.766 120.200 0.033 0.000 2.224 56 E HA 0.556 4.906 4.350 0.000 0.000 0.265 56 E C -2.103 174.503 176.600 0.009 0.000 0.878 56 E CA -0.525 55.885 56.400 0.015 0.000 0.759 56 E CB 1.881 31.588 29.700 0.012 0.000 1.164 56 E HN 0.452 nan 8.360 nan 0.000 0.414 57 L N 4.494 125.718 121.223 0.001 0.000 2.372 57 L HA 0.353 4.693 4.340 0.000 0.000 0.274 57 L C -1.093 175.773 176.870 -0.008 0.000 0.988 57 L CA -0.070 54.767 54.840 -0.004 0.000 0.833 57 L CB 1.310 43.364 42.059 -0.009 0.000 1.236 57 L HN 0.583 nan 8.230 nan 0.000 0.410 58 D N 4.484 124.880 120.400 -0.007 0.000 2.708 58 D HA -0.189 4.451 4.640 0.000 0.000 0.236 58 D C 1.139 177.435 176.300 -0.007 0.000 1.146 58 D CA 1.636 55.631 54.000 -0.008 0.000 0.662 58 D CB -1.012 39.782 40.800 -0.010 0.000 1.059 58 D HN 1.184 nan 8.370 nan 0.000 0.428 59 G N -0.799 107.999 108.800 -0.005 0.000 2.162 59 G HA2 -0.358 3.602 3.960 0.000 0.000 0.260 59 G HA3 -0.358 3.602 3.960 0.000 0.000 0.260 59 G C 0.256 175.152 174.900 -0.006 0.000 0.976 59 G CA 0.718 45.815 45.100 -0.004 0.000 0.655 59 G HN 0.456 nan 8.290 nan 0.000 0.533 60 K N 1.032 121.427 120.400 -0.008 0.000 2.292 60 K HA 0.427 4.747 4.320 0.000 0.000 0.257 60 K C -2.631 173.963 176.600 -0.010 0.000 0.940 60 K CA -1.991 54.290 56.287 -0.011 0.000 0.811 60 K CB 2.908 35.399 32.500 -0.015 0.000 1.120 60 K HN 0.007 nan 8.250 nan 0.000 0.428 61 P HA 0.073 nan 4.420 nan 0.000 0.271 61 P C -0.631 176.660 177.300 -0.014 0.000 1.216 61 P CA -0.228 62.867 63.100 -0.009 0.000 0.771 61 P CB 0.797 32.490 31.700 -0.012 0.000 0.864 62 V N 4.904 124.816 119.914 -0.004 0.000 2.709 62 V HA 0.356 4.476 4.120 0.000 0.000 0.308 62 V C 0.246 176.346 176.094 0.010 0.000 1.062 62 V CA -0.788 61.506 62.300 -0.010 0.000 0.901 62 V CB 2.430 34.249 31.823 -0.007 0.000 1.003 62 V HN 0.413 nan 8.190 nan 0.000 0.425 63 I N 4.124 124.692 120.570 -0.004 0.000 2.392 63 I HA 0.500 4.670 4.170 0.000 0.000 0.295 63 I C -0.339 175.805 176.117 0.046 0.000 0.985 63 I CA -0.452 60.863 61.300 0.025 0.000 1.221 63 I CB 1.974 39.974 38.000 -0.001 0.000 1.366 63 I HN 0.293 nan 8.210 nan 0.000 0.467 64 V N 5.560 125.534 119.914 0.100 0.000 2.407 64 V HA 0.365 4.485 4.120 0.000 0.000 0.291 64 V C -0.360 175.821 176.094 0.145 0.000 1.018 64 V CA -0.544 61.819 62.300 0.105 0.000 0.842 64 V CB 1.931 33.809 31.823 0.092 0.000 0.996 64 V HN 0.889 nan 8.190 nan 0.000 0.426 65 C N 5.213 124.594 119.300 0.136 0.000 2.431 65 C HA 0.737 5.197 4.460 0.000 0.000 0.321 65 C C 0.603 175.697 174.990 0.172 0.000 1.202 65 C CA -0.377 58.743 59.018 0.169 0.000 1.398 65 C CB 1.062 28.903 27.740 0.168 0.000 2.047 65 C HN 1.022 nan 8.230 nan 0.000 0.465 66 S N 3.582 119.395 115.700 0.188 0.000 2.528 66 S HA 0.301 4.771 4.470 0.000 0.000 0.277 66 S C 0.974 175.722 174.600 0.246 0.000 1.297 66 S CA 0.347 58.644 58.200 0.161 0.000 1.052 66 S CB 1.255 64.519 63.200 0.106 0.000 0.917 66 S HN 1.016 nan 8.310 nan 0.000 0.492 67 T N 0.081 114.743 114.554 0.179 0.000 3.051 67 T HA 0.483 4.833 4.350 0.000 0.000 0.255 67 T C 1.247 176.027 174.700 0.133 0.000 1.085 67 T CA 0.237 62.468 62.100 0.217 0.000 1.109 67 T CB -1.021 67.921 68.868 0.124 0.000 0.921 67 T HN 1.891 nan 8.240 nan 0.000 0.488 68 G N 1.393 110.206 108.800 0.022 0.000 2.828 68 G HA2 -0.122 3.838 3.960 0.000 0.000 0.463 68 G HA3 -0.122 3.838 3.960 0.000 0.000 0.463 68 G C -0.581 174.307 174.900 -0.019 0.000 1.394 68 G CA -0.541 44.526 45.100 -0.055 0.000 0.862 68 G HN 0.639 nan 8.290 nan 0.000 0.540 69 I N 2.184 122.733 120.570 -0.036 0.000 2.416 69 I HA 0.501 4.671 4.170 0.000 0.000 0.288 69 I C 1.166 177.280 176.117 -0.006 0.000 1.051 69 I CA 1.280 62.570 61.300 -0.017 0.000 1.375 69 I CB 0.561 38.544 38.000 -0.030 0.000 1.407 69 I HN 2.015 nan 8.210 nan 0.000 0.516 70 G N 3.968 112.772 108.800 0.007 0.000 2.663 70 G HA2 -0.088 3.872 3.960 0.000 0.000 0.686 70 G HA3 -0.088 3.872 3.960 0.000 0.000 0.686 70 G C 0.553 175.459 174.900 0.010 0.000 1.246 70 G CA -0.475 44.630 45.100 0.008 0.000 0.795 70 G HN 0.930 nan 8.290 nan 0.000 0.627 71 G N 0.416 109.219 108.800 0.004 0.000 2.446 71 G HA2 0.049 4.009 3.960 0.000 0.000 0.217 71 G HA3 0.049 4.009 3.960 0.000 0.000 0.217 71 G C 0.170 175.073 174.900 0.005 0.000 1.168 71 G CA 2.147 47.246 45.100 -0.000 0.000 0.771 71 G HN 0.703 nan 8.290 nan 0.000 0.551 72 P HA -0.150 nan 4.420 nan 0.000 0.214 72 P C 2.435 179.760 177.300 0.042 0.000 1.163 72 P CA 2.530 65.629 63.100 -0.001 0.000 0.889 72 P CB -0.255 31.439 31.700 -0.011 0.000 0.790 73 S N -2.465 113.280 115.700 0.075 0.000 2.436 73 S HA -0.070 4.400 4.470 0.000 0.000 0.228 73 S C 1.893 176.633 174.600 0.234 0.000 1.014 73 S CA 1.463 59.786 58.200 0.206 0.000 0.950 73 S CB -1.808 61.484 63.200 0.154 0.000 0.784 73 S HN 0.087 nan 8.310 nan 0.000 0.504 74 T N 3.195 117.816 114.554 0.111 0.000 2.746 74 T HA -0.116 4.234 4.350 0.000 0.000 0.267 74 T C 2.348 177.037 174.700 -0.019 0.000 1.039 74 T CA 1.843 63.974 62.100 0.050 0.000 1.142 74 T CB -0.704 68.165 68.868 0.001 0.000 0.866 74 T HN 0.786 nan 8.240 nan 0.000 0.444 75 S N 1.382 117.080 115.700 -0.004 0.000 2.382 75 S HA -0.047 4.423 4.470 0.000 0.000 0.228 75 S C 2.086 176.694 174.600 0.014 0.000 1.027 75 S CA 0.829 59.035 58.200 0.009 0.000 0.991 75 S CB -0.790 62.514 63.200 0.173 0.000 0.823 75 S HN 0.494 nan 8.310 nan 0.000 0.469 76 I N 2.264 122.829 120.570 -0.008 0.000 2.179 76 I HA -0.136 4.034 4.170 0.000 0.000 0.242 76 I C 3.119 179.127 176.117 -0.182 0.000 1.088 76 I CA 1.198 62.437 61.300 -0.101 0.000 1.357 76 I CB -0.696 37.170 38.000 -0.223 0.000 1.051 76 I HN 0.440 nan 8.210 nan 0.000 0.409 77 A N 0.334 123.032 122.820 -0.203 0.000 1.877 77 A HA -0.151 4.169 4.320 0.000 0.000 0.216 77 A C 2.409 179.958 177.584 -0.058 0.000 1.186 77 A CA 1.824 53.749 52.037 -0.186 0.000 0.620 77 A CB -0.988 18.013 19.000 0.001 0.000 0.822 77 A HN 0.238 nan 8.150 nan 0.000 0.443 78 V N 0.247 120.087 119.914 -0.123 0.000 2.358 78 V HA -0.221 3.899 4.120 0.000 0.000 0.246 78 V C 2.613 178.622 176.094 -0.142 0.000 1.047 78 V CA 2.395 64.512 62.300 -0.305 0.000 1.035 78 V CB -0.708 30.707 31.823 -0.680 0.000 0.658 78 V HN 0.788 nan 8.190 nan 0.000 0.452 79 E N 0.986 121.136 120.200 -0.083 0.000 2.051 79 E HA -0.240 4.110 4.350 0.000 0.000 0.192 79 E C 2.067 178.696 176.600 0.049 0.000 0.991 79 E CA 1.894 58.302 56.400 0.012 0.000 0.799 79 E CB -0.299 29.447 29.700 0.077 0.000 0.748 79 E HN 0.654 nan 8.360 nan 0.000 0.449 80 E N -0.287 119.930 120.200 0.028 0.000 2.152 80 E HA -0.067 4.283 4.350 0.000 0.000 0.192 80 E C 2.148 178.775 176.600 0.044 0.000 0.983 80 E CA 0.747 57.160 56.400 0.021 0.000 0.818 80 E CB -0.045 29.647 29.700 -0.014 0.000 0.758 80 E HN 0.305 nan 8.360 nan 0.000 0.467 81 L N 0.327 121.612 121.223 0.102 0.000 2.093 81 L HA -0.126 4.214 4.340 0.000 0.000 0.208 81 L C 2.488 179.455 176.870 0.163 0.000 1.085 81 L CA 0.881 55.813 54.840 0.153 0.000 0.755 81 L CB -0.281 41.955 42.059 0.294 0.000 0.904 81 L HN 0.137 nan 8.230 nan 0.000 0.435 82 A N -0.815 122.153 122.820 0.247 0.000 1.930 82 A HA -0.249 4.071 4.320 0.000 0.000 0.217 82 A C 2.199 179.836 177.584 0.089 0.000 1.175 82 A CA 1.396 53.551 52.037 0.197 0.000 0.627 82 A CB -0.418 18.704 19.000 0.204 0.000 0.815 82 A HN 0.441 nan 8.150 nan 0.000 0.443 83 Q N -0.743 119.095 119.800 0.062 0.000 2.170 83 Q HA -0.075 4.265 4.340 0.000 0.000 0.203 83 Q C 1.792 177.796 176.000 0.006 0.000 0.976 83 Q CA 1.279 57.095 55.803 0.022 0.000 0.858 83 Q CB -0.212 28.524 28.738 -0.002 0.000 0.907 83 Q HN 0.709 nan 8.270 nan 0.000 0.433 84 L N -2.036 119.194 121.223 0.011 0.000 2.418 84 L HA 0.086 4.426 4.340 0.000 0.000 0.218 84 L C 1.305 178.170 176.870 -0.008 0.000 1.125 84 L CA 0.733 55.570 54.840 -0.004 0.000 0.835 84 L CB 0.339 42.397 42.059 -0.003 0.000 0.953 84 L HN 0.417 nan 8.230 nan 0.000 0.454 85 G N -0.815 107.985 108.800 -0.001 0.000 2.273 85 G HA2 -0.131 3.829 3.960 0.000 0.000 0.162 85 G HA3 -0.131 3.829 3.960 0.000 0.000 0.162 85 G C 0.161 175.037 174.900 -0.041 0.000 1.006 85 G CA -0.757 44.334 45.100 -0.014 0.000 0.704 85 G HN 0.007 nan 8.290 nan 0.000 0.487 86 I N 1.480 122.011 120.570 -0.065 0.000 2.556 86 I HA 0.328 4.498 4.170 0.000 0.000 0.284 86 I C 1.264 177.280 176.117 -0.169 0.000 1.114 86 I CA 0.139 61.312 61.300 -0.212 0.000 1.418 86 I CB 1.051 38.806 38.000 -0.409 0.000 1.394 86 I HN 0.094 nan 8.210 nan 0.000 0.552 87 R N 2.974 123.357 120.500 -0.195 0.000 2.369 87 R HA 0.174 4.514 4.340 0.000 0.000 0.210 87 R C -0.054 176.211 176.300 -0.058 0.000 0.881 87 R CA 0.295 56.367 56.100 -0.046 0.000 1.031 87 R CB 0.388 30.681 30.300 -0.013 0.000 1.184 87 R HN 0.510 nan 8.270 nan 0.000 0.581 88 T N 1.671 116.075 114.554 -0.250 0.000 2.792 88 T HA 0.565 4.915 4.350 0.000 0.000 0.280 88 T C -0.885 173.599 174.700 -0.360 0.000 0.990 88 T CA -0.262 61.743 62.100 -0.158 0.000 0.960 88 T CB 1.012 69.823 68.868 -0.095 0.000 0.939 88 T HN -0.159 nan 8.240 nan 0.000 0.439 89 F N 2.746 122.691 119.950 -0.007 0.000 2.477 89 F HA 0.536 5.063 4.527 0.000 0.000 0.335 89 F C -0.222 175.574 175.800 -0.007 0.000 1.130 89 F CA -1.059 56.937 58.000 -0.007 0.000 0.948 89 F CB 1.253 40.245 39.000 -0.014 0.000 1.154 89 F HN 0.238 nan 8.300 nan 0.000 0.439 90 L N 4.391 125.692 121.223 0.131 0.000 2.294 90 L HA 0.517 4.857 4.340 0.000 0.000 0.283 90 L C -0.009 176.909 176.870 0.080 0.000 1.015 90 L CA -0.630 54.257 54.840 0.079 0.000 0.831 90 L CB 1.632 43.709 42.059 0.029 0.000 1.217 90 L HN 0.570 nan 8.230 nan 0.000 0.420 91 R N 4.203 124.745 120.500 0.070 0.000 2.265 91 R HA 0.454 4.794 4.340 0.000 0.000 0.314 91 R C -0.886 175.435 176.300 0.034 0.000 1.053 91 R CA -0.428 55.705 56.100 0.055 0.000 0.931 91 R CB 1.111 31.436 30.300 0.043 0.000 1.024 91 R HN 0.502 nan 8.270 nan 0.000 0.457 92 I N 4.504 125.092 120.570 0.029 0.000 2.389 92 I HA 0.522 4.692 4.170 0.000 0.000 0.288 92 I C -0.632 175.497 176.117 0.020 0.000 0.999 92 I CA -0.009 61.302 61.300 0.019 0.000 1.129 92 I CB 1.287 39.293 38.000 0.010 0.000 1.288 92 I HN 0.848 nan 8.210 nan 0.000 0.444 93 G N 4.838 113.650 108.800 0.020 0.000 2.949 93 G HA2 0.671 4.631 3.960 0.000 0.000 0.285 93 G HA3 0.671 4.631 3.960 0.000 0.000 0.285 93 G C -0.883 174.031 174.900 0.024 0.000 1.395 93 G CA -0.399 44.714 45.100 0.022 0.000 0.901 93 G HN 0.590 nan 8.290 nan 0.000 0.519 94 T N -2.782 111.789 114.554 0.028 0.000 2.945 94 T HA 0.744 5.094 4.350 0.000 0.000 0.286 94 T C -0.288 174.437 174.700 0.043 0.000 1.025 94 T CA -0.631 61.490 62.100 0.035 0.000 1.039 94 T CB 2.012 70.902 68.868 0.036 0.000 1.068 94 T HN 0.843 nan 8.240 nan 0.000 0.497 95 T N -0.599 113.980 114.554 0.042 0.000 2.853 95 T HA 0.637 4.987 4.350 0.000 0.000 0.311 95 T C -0.716 174.004 174.700 0.033 0.000 1.307 95 T CA -0.471 61.653 62.100 0.039 0.000 1.019 95 T CB 1.341 70.222 68.868 0.022 0.000 1.264 95 T HN 1.153 nan 8.240 nan 0.000 0.497 96 G N 1.681 110.502 108.800 0.034 0.000 2.384 96 G HA2 0.652 4.612 3.960 0.000 0.000 0.316 96 G HA3 0.652 4.612 3.960 0.000 0.000 0.316 96 G C -0.015 174.890 174.900 0.008 0.000 1.160 96 G CA -0.207 44.907 45.100 0.023 0.000 0.936 96 G HN 0.977 nan 8.290 nan 0.000 0.455 97 A N 2.212 125.014 122.820 -0.029 0.000 2.371 97 A HA 0.557 4.877 4.320 0.000 0.000 0.257 97 A C 1.083 178.621 177.584 -0.077 0.000 1.089 97 A CA -0.425 51.562 52.037 -0.083 0.000 0.794 97 A CB 0.271 19.200 19.000 -0.118 0.000 1.029 97 A HN 1.249 nan 8.150 nan 0.000 0.488 98 I N -2.071 118.427 120.570 -0.120 0.000 4.154 98 I HA 0.236 4.406 4.170 0.000 0.000 0.334 98 I C -0.076 175.987 176.117 -0.089 0.000 1.371 98 I CA -0.317 60.934 61.300 -0.083 0.000 1.110 98 I CB 0.189 38.124 38.000 -0.108 0.000 1.085 98 I HN 0.320 nan 8.210 nan 0.000 0.398 99 Q N 2.138 121.840 119.800 -0.164 0.000 2.241 99 Q HA 0.365 4.705 4.340 0.000 0.000 0.254 99 Q C -1.906 173.967 176.000 -0.213 0.000 0.917 99 Q CA -1.977 53.711 55.803 -0.192 0.000 0.919 99 Q CB 1.770 30.295 28.738 -0.356 0.000 1.237 99 Q HN -0.009 nan 8.270 nan 0.000 0.434 100 P HA -0.155 nan 4.420 nan 0.000 0.220 100 P C 0.900 178.176 177.300 -0.040 0.000 1.148 100 P CA 1.358 64.437 63.100 -0.036 0.000 0.803 100 P CB 0.103 31.821 31.700 0.030 0.000 0.782 101 H N -1.517 117.517 119.070 -0.059 0.000 2.548 101 H HA 0.142 4.698 4.556 0.000 0.000 0.268 101 H C 0.517 175.791 175.328 -0.090 0.000 0.975 101 H CA 0.048 56.065 56.048 -0.050 0.000 1.195 101 H CB -0.625 29.118 29.762 -0.032 0.000 1.397 101 H HN 0.136 nan 8.280 nan 0.000 0.572 102 I N 2.876 123.106 120.570 -0.566 0.000 2.325 102 I HA 0.079 4.249 4.170 0.000 0.000 0.291 102 I C -0.254 175.768 176.117 -0.159 0.000 1.019 102 I CA -0.262 60.765 61.300 -0.455 0.000 1.302 102 I CB 0.914 38.529 38.000 -0.642 0.000 1.401 102 I HN 0.156 nan 8.210 nan 0.000 0.485 103 N N 4.118 122.801 118.700 -0.027 0.000 2.482 103 N HA 0.410 5.150 4.740 0.000 0.000 0.279 103 N C -0.849 174.659 175.510 -0.002 0.000 1.182 103 N CA -0.852 52.194 53.050 -0.005 0.000 0.969 103 N CB 1.535 40.036 38.487 0.023 0.000 1.201 103 N HN 0.201 nan 8.380 nan 0.000 0.523 104 V N 1.091 121.001 119.914 -0.007 0.000 2.599 104 V HA 0.231 4.351 4.120 0.000 0.000 0.300 104 V C 1.354 177.443 176.094 -0.009 0.000 1.034 104 V CA 1.432 63.729 62.300 -0.005 0.000 1.115 104 V CB 0.092 31.912 31.823 -0.005 0.000 0.934 104 V HN 1.073 nan 8.190 nan 0.000 0.485 105 G N 3.790 112.585 108.800 -0.010 0.000 2.213 105 G HA2 -0.177 3.783 3.960 0.000 0.000 0.226 105 G HA3 -0.177 3.783 3.960 0.000 0.000 0.226 105 G C -0.049 174.840 174.900 -0.018 0.000 0.992 105 G CA -0.017 45.062 45.100 -0.035 0.000 0.632 105 G HN 0.666 nan 8.290 nan 0.000 0.511 106 D N 0.186 120.603 120.400 0.028 0.000 2.368 106 D HA 0.489 5.129 4.640 0.000 0.000 0.240 106 D C 0.553 176.908 176.300 0.091 0.000 1.169 106 D CA 0.147 54.195 54.000 0.079 0.000 0.906 106 D CB 1.627 42.529 40.800 0.171 0.000 1.187 106 D HN 0.240 nan 8.370 nan 0.000 0.435 107 V N 2.088 122.064 119.914 0.102 0.000 2.459 107 V HA 0.379 4.499 4.120 0.000 0.000 0.295 107 V C -0.044 176.104 176.094 0.089 0.000 1.029 107 V CA -0.750 61.603 62.300 0.089 0.000 0.874 107 V CB 1.247 33.122 31.823 0.087 0.000 0.985 107 V HN 0.272 nan 8.190 nan 0.000 0.438 108 L N 5.163 126.430 121.223 0.072 0.000 2.333 108 L HA 0.644 4.984 4.340 0.000 0.000 0.280 108 L C -0.681 176.212 176.870 0.039 0.000 1.004 108 L CA -0.802 54.080 54.840 0.070 0.000 0.820 108 L CB 1.940 44.030 42.059 0.052 0.000 1.247 108 L HN 0.332 nan 8.230 nan 0.000 0.416 109 V N 1.704 121.640 119.914 0.036 0.000 2.394 109 V HA 0.303 4.423 4.120 0.000 0.000 0.282 109 V C 0.333 176.437 176.094 0.017 0.000 1.031 109 V CA -0.375 61.935 62.300 0.017 0.000 0.881 109 V CB 1.624 33.449 31.823 0.003 0.000 0.982 109 V HN 0.733 nan 8.190 nan 0.000 0.451 110 T N 3.558 118.118 114.554 0.009 0.000 2.743 110 T HA 0.204 4.554 4.350 0.000 0.000 0.293 110 T C 1.345 176.051 174.700 0.010 0.000 0.945 110 T CA 0.173 62.276 62.100 0.005 0.000 1.030 110 T CB 1.204 70.070 68.868 -0.003 0.000 0.912 110 T HN 0.973 nan 8.240 nan 0.000 0.483 111 T N 0.963 115.525 114.554 0.015 0.000 2.851 111 T HA 0.442 4.792 4.350 0.000 0.000 0.262 111 T C 0.761 175.474 174.700 0.021 0.000 1.043 111 T CA 0.314 62.430 62.100 0.027 0.000 1.140 111 T CB 0.142 69.031 68.868 0.036 0.000 0.872 111 T HN 0.746 nan 8.240 nan 0.000 0.446 112 A N -0.054 122.768 122.820 0.003 0.000 2.601 112 A HA 0.679 4.999 4.320 0.000 0.000 0.291 112 A C -1.053 176.514 177.584 -0.028 0.000 1.075 112 A CA -0.845 51.189 52.037 -0.005 0.000 0.671 112 A CB 1.332 20.327 19.000 -0.009 0.000 1.277 112 A HN 0.210 nan 8.150 nan 0.000 0.417 113 S N -0.214 115.467 115.700 -0.031 0.000 2.513 113 S HA 0.582 5.052 4.470 0.000 0.000 0.299 113 S C -0.358 174.190 174.600 -0.086 0.000 1.087 113 S CA -0.548 57.614 58.200 -0.063 0.000 1.012 113 S CB 1.669 64.843 63.200 -0.043 0.000 1.044 113 S HN 0.877 nan 8.310 nan 0.000 0.485 114 V N 3.422 123.232 119.914 -0.174 0.000 2.521 114 V HA 0.163 4.283 4.120 0.000 0.000 0.286 114 V C 0.597 176.608 176.094 -0.138 0.000 1.034 114 V CA 0.048 62.204 62.300 -0.239 0.000 1.045 114 V CB -0.141 31.326 31.823 -0.592 0.000 0.974 114 V HN 0.697 nan 8.190 nan 0.000 0.480 115 R N 5.409 125.883 120.500 -0.042 0.000 2.608 115 R HA 0.334 4.674 4.340 0.000 0.000 0.277 115 R C -0.008 176.346 176.300 0.089 0.000 1.341 115 R CA -0.136 55.984 56.100 0.034 0.000 1.199 115 R CB 0.082 30.425 30.300 0.072 0.000 1.156 115 R HN 0.669 nan 8.270 nan 0.000 0.558 116 L N 2.461 123.744 121.223 0.099 0.000 2.912 116 L HA 0.157 4.497 4.340 0.000 0.000 0.240 116 L C 0.136 177.114 176.870 0.180 0.000 1.262 116 L CA -0.267 54.709 54.840 0.227 0.000 1.058 116 L CB -0.678 41.562 42.059 0.300 0.000 1.383 116 L HN 0.520 nan 8.230 nan 0.000 0.512 117 D N -1.450 119.026 120.400 0.127 0.000 2.497 117 D HA 0.320 4.960 4.640 0.000 0.000 0.243 117 D C 0.700 177.058 176.300 0.097 0.000 1.039 117 D CA -0.410 53.646 54.000 0.092 0.000 1.052 117 D CB 1.943 42.777 40.800 0.056 0.000 1.344 117 D HN -0.064 nan 8.370 nan 0.000 0.553 118 G N -0.950 107.888 108.800 0.064 0.000 2.673 118 G HA2 0.217 4.177 3.960 0.000 0.000 0.208 118 G HA3 0.217 4.177 3.960 0.000 0.000 0.208 118 G C 1.298 176.204 174.900 0.010 0.000 1.128 118 G CA 0.597 45.736 45.100 0.064 0.000 0.805 118 G HN 0.616 nan 8.290 nan 0.000 0.526 119 A N 1.757 124.535 122.820 -0.070 0.000 1.972 119 A HA -0.014 4.306 4.320 0.000 0.000 0.219 119 A C 2.685 180.358 177.584 0.148 0.000 1.169 119 A CA 2.413 54.371 52.037 -0.132 0.000 0.635 119 A CB -0.702 18.270 19.000 -0.046 0.000 0.810 119 A HN 0.725 nan 8.150 nan 0.000 0.446 120 S N 0.303 116.099 115.700 0.160 0.000 2.383 120 S HA -0.147 4.323 4.470 0.000 0.000 0.229 120 S C 1.762 176.512 174.600 0.251 0.000 1.030 120 S CA 1.558 59.885 58.200 0.213 0.000 1.002 120 S CB -0.800 62.477 63.200 0.127 0.000 0.829 120 S HN 0.451 nan 8.310 nan 0.000 0.467 121 L N 0.806 122.161 121.223 0.221 0.000 2.275 121 L HA -0.029 4.311 4.340 0.000 0.000 0.215 121 L C 2.430 179.406 176.870 0.176 0.000 1.119 121 L CA 1.210 56.166 54.840 0.194 0.000 0.790 121 L CB -0.738 41.431 42.059 0.183 0.000 0.919 121 L HN 0.501 nan 8.230 nan 0.000 0.443 122 H N -1.821 117.226 119.070 -0.039 0.000 2.556 122 H HA 0.006 4.562 4.556 0.000 0.000 0.268 122 H C 1.284 176.300 175.328 -0.519 0.000 0.996 122 H CA 0.610 56.494 56.048 -0.274 0.000 1.157 122 H CB 0.380 29.921 29.762 -0.369 0.000 1.355 122 H HN 0.356 nan 8.280 nan 0.000 0.597 123 F N -0.377 119.599 119.950 0.044 0.000 2.667 123 F HA 0.425 4.952 4.527 0.000 0.000 0.288 123 F C 0.832 176.549 175.800 -0.139 0.000 1.086 123 F CA -0.009 57.959 58.000 -0.053 0.000 1.297 123 F CB 1.042 39.996 39.000 -0.077 0.000 1.059 123 F HN -0.045 nan 8.300 nan 0.000 0.624 124 A N 0.463 123.309 122.820 0.043 0.000 2.566 124 A HA 0.623 4.943 4.320 0.000 0.000 0.297 124 A C -2.797 174.810 177.584 0.038 0.000 1.059 124 A CA -1.441 50.547 52.037 -0.081 0.000 0.691 124 A CB 0.683 19.442 19.000 -0.402 0.000 1.282 124 A HN -0.179 nan 8.150 nan 0.000 0.401 125 P HA 0.100 nan 4.420 nan 0.000 0.270 125 P C 0.880 178.264 177.300 0.140 0.000 1.223 125 P CA -0.292 62.861 63.100 0.089 0.000 0.785 125 P CB 0.666 32.414 31.700 0.080 0.000 0.923 126 L N 1.716 123.010 121.223 0.118 0.000 2.129 126 L HA -0.210 4.130 4.340 0.000 0.000 0.212 126 L C 2.323 179.274 176.870 0.136 0.000 1.087 126 L CA 1.900 56.815 54.840 0.125 0.000 0.757 126 L CB -1.284 40.836 42.059 0.101 0.000 0.896 126 L HN 0.471 nan 8.230 nan 0.000 0.434 127 E N -1.081 119.196 120.200 0.128 0.000 2.265 127 E HA -0.264 4.086 4.350 0.000 0.000 0.196 127 E C 0.834 177.509 176.600 0.125 0.000 0.996 127 E CA 0.213 56.678 56.400 0.108 0.000 0.832 127 E CB -0.810 28.943 29.700 0.088 0.000 0.756 127 E HN 0.404 nan 8.360 nan 0.000 0.491 128 F N 4.356 124.330 119.950 0.039 0.000 2.495 128 F HA 0.171 4.698 4.527 0.000 0.000 0.365 128 F C -1.958 173.861 175.800 0.033 0.000 1.090 128 F CA -2.502 55.521 58.000 0.037 0.000 1.235 128 F CB 0.623 39.651 39.000 0.046 0.000 1.119 128 F HN -0.144 nan 8.300 nan 0.000 0.562 129 P HA 0.137 nan 4.420 nan 0.000 0.281 129 P C -1.152 176.175 177.300 0.045 0.000 1.252 129 P CA -0.365 62.664 63.100 -0.120 0.000 0.778 129 P CB 1.173 32.734 31.700 -0.231 0.000 0.895 130 A N 4.134 127.009 122.820 0.091 0.000 3.048 130 A HA 0.228 4.548 4.320 0.000 0.000 0.264 130 A C 0.321 177.937 177.584 0.053 0.000 1.796 130 A CA -0.277 51.822 52.037 0.104 0.000 1.445 130 A CB -1.000 18.039 19.000 0.066 0.000 1.074 130 A HN 0.472 nan 8.150 nan 0.000 0.621 131 V N 1.756 121.703 119.914 0.054 0.000 2.481 131 V HA 0.668 4.788 4.120 0.000 0.000 0.286 131 V C 0.662 176.789 176.094 0.054 0.000 1.042 131 V CA -0.203 62.115 62.300 0.030 0.000 0.928 131 V CB 1.323 33.140 31.823 -0.010 0.000 0.986 131 V HN 0.882 nan 8.190 nan 0.000 0.462 132 A N 4.319 127.169 122.820 0.049 0.000 2.351 132 A HA 0.377 4.697 4.320 0.000 0.000 0.257 132 A C 0.075 177.707 177.584 0.080 0.000 1.087 132 A CA -0.232 51.839 52.037 0.055 0.000 0.798 132 A CB 0.153 19.177 19.000 0.039 0.000 1.033 132 A HN 1.026 nan 8.150 nan 0.000 0.488 133 D N 0.270 120.719 120.400 0.081 0.000 2.424 133 D HA 0.091 4.731 4.640 0.000 0.000 0.244 133 D C 0.683 177.055 176.300 0.120 0.000 1.134 133 D CA 0.093 54.156 54.000 0.105 0.000 0.881 133 D CB 0.143 40.995 40.800 0.087 0.000 1.191 133 D HN 0.412 nan 8.370 nan 0.000 0.445 134 F N 2.793 122.752 119.950 0.015 0.000 2.171 134 F HA -0.098 4.429 4.527 0.000 0.000 0.300 134 F C 1.836 177.642 175.800 0.009 0.000 1.090 134 F CA 1.315 59.321 58.000 0.009 0.000 1.293 134 F CB 0.172 39.176 39.000 0.006 0.000 1.013 134 F HN 0.530 nan 8.300 nan 0.000 0.486 135 E N -0.571 119.612 120.200 -0.028 0.000 2.072 135 E HA -0.212 4.138 4.350 0.000 0.000 0.191 135 E C 2.323 178.843 176.600 -0.133 0.000 0.985 135 E CA 1.422 57.753 56.400 -0.116 0.000 0.801 135 E CB -0.408 29.297 29.700 0.009 0.000 0.750 135 E HN 0.447 nan 8.360 nan 0.000 0.452 136 C N 0.431 119.692 119.300 -0.065 0.000 2.446 136 C HA -0.095 4.365 4.460 0.000 0.000 0.277 136 C C 2.858 177.799 174.990 -0.082 0.000 1.275 136 C CA 1.113 60.101 59.018 -0.050 0.000 1.727 136 C CB -0.907 26.833 27.740 -0.001 0.000 2.010 136 C HN 0.507 nan 8.230 nan 0.000 0.486 137 T N 0.601 115.092 114.554 -0.105 0.000 2.746 137 T HA -0.160 4.190 4.350 0.000 0.000 0.267 137 T C 1.795 176.384 174.700 -0.185 0.000 1.039 137 T CA 2.149 64.180 62.100 -0.116 0.000 1.142 137 T CB -0.558 68.260 68.868 -0.083 0.000 0.866 137 T HN 0.588 nan 8.240 nan 0.000 0.444 138 T N 2.109 116.461 114.554 -0.336 0.000 2.684 138 T HA -0.062 4.288 4.350 0.000 0.000 0.267 138 T C 2.423 177.011 174.700 -0.186 0.000 1.036 138 T CA 1.247 63.145 62.100 -0.338 0.000 1.148 138 T CB -0.608 67.943 68.868 -0.529 0.000 0.863 138 T HN 0.445 nan 8.240 nan 0.000 0.436 139 A N 0.983 123.712 122.820 -0.153 0.000 1.933 139 A HA 0.006 4.326 4.320 0.000 0.000 0.218 139 A C 2.304 179.842 177.584 -0.077 0.000 1.175 139 A CA 1.236 53.215 52.037 -0.097 0.000 0.628 139 A CB -0.812 18.143 19.000 -0.076 0.000 0.814 139 A HN 0.474 nan 8.150 nan 0.000 0.444 140 L N -0.833 120.345 121.223 -0.074 0.000 2.056 140 L HA -0.127 4.213 4.340 0.000 0.000 0.207 140 L C 2.521 179.358 176.870 -0.055 0.000 1.078 140 L CA 0.884 55.691 54.840 -0.055 0.000 0.749 140 L CB -0.454 41.580 42.059 -0.042 0.000 0.901 140 L HN 0.233 nan 8.230 nan 0.000 0.433 141 V N -0.480 119.395 119.914 -0.065 0.000 2.343 141 V HA -0.230 3.890 4.120 0.000 0.000 0.247 141 V C 2.537 178.598 176.094 -0.055 0.000 1.051 141 V CA 1.557 63.823 62.300 -0.057 0.000 1.036 141 V CB -0.427 31.358 31.823 -0.063 0.000 0.654 141 V HN 0.414 nan 8.190 nan 0.000 0.451 142 E N 0.306 120.468 120.200 -0.064 0.000 2.106 142 E HA -0.136 4.214 4.350 0.000 0.000 0.192 142 E C 2.339 178.909 176.600 -0.050 0.000 0.984 142 E CA 1.456 57.823 56.400 -0.055 0.000 0.806 142 E CB -0.529 29.136 29.700 -0.059 0.000 0.750 142 E HN 0.571 nan 8.360 nan 0.000 0.458 143 A N 1.352 124.140 122.820 -0.054 0.000 1.930 143 A HA -0.032 4.288 4.320 0.000 0.000 0.217 143 A C 2.397 179.944 177.584 -0.061 0.000 1.175 143 A CA 1.838 53.842 52.037 -0.056 0.000 0.627 143 A CB -0.475 18.491 19.000 -0.056 0.000 0.815 143 A HN 0.254 nan 8.150 nan 0.000 0.443 144 A N -0.401 122.385 122.820 -0.055 0.000 1.930 144 A HA -0.141 4.179 4.320 0.000 0.000 0.217 144 A C 2.127 179.687 177.584 -0.041 0.000 1.175 144 A CA 1.870 53.877 52.037 -0.051 0.000 0.627 144 A CB -0.384 18.596 19.000 -0.035 0.000 0.815 144 A HN 0.506 nan 8.150 nan 0.000 0.443 145 K N -0.637 119.740 120.400 -0.038 0.000 2.155 145 K HA -0.061 4.259 4.320 0.000 0.000 0.203 145 K C 2.337 178.919 176.600 -0.029 0.000 1.052 145 K CA 1.124 57.393 56.287 -0.030 0.000 0.948 145 K CB -0.122 32.361 32.500 -0.030 0.000 0.728 145 K HN 0.435 nan 8.250 nan 0.000 0.448 146 S N 1.089 116.767 115.700 -0.037 0.000 2.345 146 S HA -0.124 4.346 4.470 0.000 0.000 0.220 146 S C 1.867 176.444 174.600 -0.039 0.000 1.031 146 S CA 1.442 59.620 58.200 -0.036 0.000 0.996 146 S CB -0.187 62.989 63.200 -0.041 0.000 0.882 146 S HN 0.456 nan 8.310 nan 0.000 0.445 147 I N -0.792 119.743 120.570 -0.059 0.000 3.251 147 I HA 0.398 4.568 4.170 0.000 0.000 0.277 147 I C 0.762 176.853 176.117 -0.043 0.000 1.268 147 I CA 0.617 61.873 61.300 -0.073 0.000 1.449 147 I CB -0.482 37.434 38.000 -0.140 0.000 1.083 147 I HN 0.323 nan 8.210 nan 0.000 0.464 148 G N 1.101 109.889 108.800 -0.020 0.000 3.421 148 G HA2 0.312 4.272 3.960 0.000 0.000 0.656 148 G HA3 0.312 4.272 3.960 0.000 0.000 0.656 148 G C -0.495 174.470 174.900 0.107 0.000 1.007 148 G CA -0.303 44.814 45.100 0.028 0.000 0.811 148 G HN 1.195 nan 8.290 nan 0.000 0.433 149 A N 1.965 124.841 122.820 0.093 0.000 2.604 149 A HA 0.920 5.240 4.320 0.000 0.000 0.295 149 A C 0.063 177.671 177.584 0.040 0.000 1.067 149 A CA 0.085 52.218 52.037 0.161 0.000 0.683 149 A CB 1.296 20.414 19.000 0.198 0.000 1.281 149 A HN 1.542 nan 8.150 nan 0.000 0.407 150 T N 2.825 117.388 114.554 0.015 0.000 2.775 150 T HA 0.463 4.813 4.350 0.000 0.000 0.287 150 T C -0.007 174.617 174.700 -0.128 0.000 0.909 150 T CA 0.576 62.637 62.100 -0.065 0.000 1.081 150 T CB -0.323 68.526 68.868 -0.031 0.000 0.891 150 T HN 0.593 nan 8.240 nan 0.000 0.544 151 T N 4.676 119.099 114.554 -0.219 0.000 2.823 151 T HA 0.399 4.749 4.350 0.000 0.000 0.279 151 T C -0.425 174.041 174.700 -0.390 0.000 0.998 151 T CA -0.800 61.184 62.100 -0.193 0.000 0.994 151 T CB 0.896 69.715 68.868 -0.081 0.000 0.960 151 T HN 0.524 nan 8.240 nan 0.000 0.448 152 H N 0.974 120.063 119.070 0.031 0.000 2.538 152 H HA 0.546 5.102 4.556 0.000 0.000 0.353 152 H C -0.949 174.394 175.328 0.025 0.000 1.109 152 H CA -0.589 55.484 56.048 0.041 0.000 1.192 152 H CB 1.850 31.643 29.762 0.051 0.000 1.555 152 H HN 0.283 nan 8.280 nan 0.000 0.518 153 V N 2.066 122.060 119.914 0.132 0.000 2.448 153 V HA 0.733 4.853 4.120 0.000 0.000 0.295 153 V C 0.579 176.718 176.094 0.074 0.000 1.025 153 V CA -0.260 62.086 62.300 0.075 0.000 0.859 153 V CB 1.300 33.150 31.823 0.044 0.000 0.988 153 V HN 1.101 nan 8.190 nan 0.000 0.431 154 G N 2.999 111.829 108.800 0.049 0.000 2.399 154 G HA2 0.390 4.350 3.960 0.000 0.000 0.256 154 G HA3 0.390 4.350 3.960 0.000 0.000 0.256 154 G C -1.409 173.495 174.900 0.006 0.000 1.236 154 G CA -0.409 44.711 45.100 0.033 0.000 0.914 154 G HN 0.530 nan 8.290 nan 0.000 0.482 155 V N 0.827 120.734 119.914 -0.012 0.000 2.607 155 V HA 0.636 4.756 4.120 0.000 0.000 0.289 155 V C 0.282 176.325 176.094 -0.086 0.000 1.053 155 V CA -0.054 62.218 62.300 -0.046 0.000 0.996 155 V CB 1.321 33.114 31.823 -0.051 0.000 0.995 155 V HN 0.766 nan 8.190 nan 0.000 0.476 156 T N 3.466 117.957 114.554 -0.106 0.000 2.829 156 T HA 0.637 4.987 4.350 0.000 0.000 0.280 156 T C -0.067 174.509 174.700 -0.207 0.000 0.999 156 T CA -0.293 61.724 62.100 -0.139 0.000 0.983 156 T CB 1.633 70.453 68.868 -0.080 0.000 0.968 156 T HN 0.911 nan 8.240 nan 0.000 0.446 157 A N 2.333 124.975 122.820 -0.296 0.000 2.302 157 A HA 0.591 4.911 4.320 0.000 0.000 0.295 157 A C 0.432 177.965 177.584 -0.084 0.000 1.235 157 A CA -0.430 51.403 52.037 -0.342 0.000 0.876 157 A CB 0.255 18.887 19.000 -0.612 0.000 1.133 157 A HN 0.635 nan 8.150 nan 0.000 0.533 158 S N 2.381 118.041 115.700 -0.067 0.000 2.461 158 S HA 0.494 4.964 4.470 0.000 0.000 0.322 158 S C 0.010 174.625 174.600 0.026 0.000 1.063 158 S CA -0.316 57.883 58.200 -0.001 0.000 1.120 158 S CB 0.254 63.446 63.200 -0.013 0.000 0.968 158 S HN 0.943 nan 8.310 nan 0.000 0.467 159 S N 3.270 118.987 115.700 0.029 0.000 2.509 159 S HA 0.363 4.833 4.470 0.000 0.000 0.297 159 S C 0.481 175.069 174.600 -0.021 0.000 1.118 159 S CA -0.610 57.584 58.200 -0.009 0.000 1.074 159 S CB 1.216 64.344 63.200 -0.120 0.000 1.038 159 S HN 0.716 nan 8.310 nan 0.000 0.498 160 D N 1.810 122.203 120.400 -0.011 0.000 2.363 160 D HA 0.110 4.750 4.640 0.000 0.000 0.220 160 D C 0.693 176.980 176.300 -0.021 0.000 0.994 160 D CA 0.815 54.815 54.000 -0.001 0.000 0.890 160 D CB 0.196 41.014 40.800 0.030 0.000 0.906 160 D HN 0.720 nan 8.370 nan 0.000 0.530 161 T N -3.854 110.652 114.554 -0.079 0.000 2.916 161 T HA 0.287 4.637 4.350 0.000 0.000 0.292 161 T C 0.515 175.158 174.700 -0.096 0.000 1.055 161 T CA -0.870 61.197 62.100 -0.054 0.000 1.009 161 T CB 1.266 70.090 68.868 -0.073 0.000 1.118 161 T HN -0.136 nan 8.240 nan 0.000 0.497 162 F N 0.001 119.830 119.950 -0.202 0.000 2.335 162 F HA 0.201 4.728 4.527 -0.000 0.000 0.296 162 F C 1.024 176.507 175.800 -0.528 0.000 1.091 162 F CA 0.711 58.475 58.000 -0.392 0.000 1.399 162 F CB -0.070 38.634 39.000 -0.493 0.000 1.067 162 F HN 0.684 nan 8.300 nan 0.000 0.520 163 Y N 0.519 120.770 120.300 -0.082 0.000 2.296 163 Y HA 0.156 4.706 4.550 0.000 0.000 0.271 163 Y C -0.459 175.263 175.900 -0.296 0.000 1.102 163 Y CA 0.412 58.419 58.100 -0.155 0.000 1.147 163 Y CB -1.950 36.505 38.460 -0.008 0.000 1.070 163 Y HN -0.216 nan 8.280 nan 0.000 0.495 164 P HA -0.088 nan 4.420 nan 0.000 0.217 164 P C 1.488 178.517 177.300 -0.451 0.000 1.150 164 P CA 2.182 65.144 63.100 -0.230 0.000 0.832 164 P CB -0.202 31.422 31.700 -0.127 0.000 0.787 165 G N -0.162 108.254 108.800 -0.640 0.000 2.509 165 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 165 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 165 G C 1.325 175.799 174.900 -0.709 0.000 1.124 165 G CA 0.254 44.712 45.100 -1.071 0.000 0.776 165 G HN 0.373 nan 8.290 nan 0.000 0.547 166 Q N -0.536 118.827 119.800 -0.728 0.000 2.188 166 Q HA 0.207 4.547 4.340 0.000 0.000 0.212 166 Q C -0.069 175.597 176.000 -0.558 0.000 0.846 166 Q CA -0.311 54.816 55.803 -1.125 0.000 0.989 166 Q CB 0.529 28.473 28.738 -1.322 0.000 1.114 166 Q HN 0.528 nan 8.270 nan 0.000 0.488 167 E N 1.677 121.672 120.200 -0.341 0.000 2.228 167 E HA -0.235 4.115 4.350 0.000 0.000 0.213 167 E C -0.841 175.591 176.600 -0.280 0.000 1.282 167 E CA 0.215 56.460 56.400 -0.258 0.000 0.707 167 E CB -0.354 29.341 29.700 -0.007 0.000 1.150 167 E HN 0.331 nan 8.360 nan 0.000 0.362 168 R N 0.137 120.456 120.500 -0.300 0.000 2.254 168 R HA 0.196 4.535 4.340 0.000 0.000 0.318 168 R C 0.280 176.466 176.300 -0.190 0.000 1.031 168 R CA -0.133 55.890 56.100 -0.128 0.000 0.905 168 R CB 0.509 30.798 30.300 -0.018 0.000 1.050 168 R HN 0.212 nan 8.270 nan 0.000 0.456 169 Y N 0.133 120.468 120.300 0.058 0.000 2.444 169 Y HA -0.010 4.540 4.550 -0.000 0.000 0.249 169 Y C 0.747 176.676 175.900 0.048 0.000 1.134 169 Y CA -0.252 57.876 58.100 0.046 0.000 1.261 169 Y CB 0.526 39.003 38.460 0.028 0.000 1.143 169 Y HN 0.545 nan 8.280 nan 0.000 0.523 170 D N 1.450 121.967 120.400 0.196 0.000 2.767 170 D HA 0.021 4.661 4.640 0.000 0.000 0.231 170 D C 0.198 176.560 176.300 0.103 0.000 1.105 170 D CA 0.290 54.378 54.000 0.146 0.000 1.024 170 D CB -0.416 40.476 40.800 0.153 0.000 1.123 170 D HN 0.238 nan 8.370 nan 0.000 0.470 171 T N -3.782 110.803 114.554 0.052 0.000 2.831 171 T HA 0.217 4.567 4.350 0.000 0.000 0.287 171 T C 0.864 175.571 174.700 0.012 0.000 1.070 171 T CA -0.973 61.107 62.100 -0.034 0.000 1.010 171 T CB 1.138 69.959 68.868 -0.078 0.000 1.264 171 T HN 0.108 nan 8.240 nan 0.000 0.532 172 Y N 1.372 121.605 120.300 -0.111 0.000 2.128 172 Y HA -0.147 4.403 4.550 -0.000 0.000 0.284 172 Y C 2.770 178.649 175.900 -0.034 0.000 1.154 172 Y CA 2.612 60.670 58.100 -0.069 0.000 1.149 172 Y CB -0.301 38.109 38.460 -0.084 0.000 0.976 172 Y HN 0.747 nan 8.280 nan 0.000 0.505 173 S N -1.002 114.608 115.700 -0.150 0.000 2.425 173 S HA 0.119 4.589 4.470 0.000 0.000 0.225 173 S C 1.857 176.396 174.600 -0.103 0.000 1.024 173 S CA 0.641 58.720 58.200 -0.202 0.000 0.951 173 S CB -0.542 62.630 63.200 -0.048 0.000 0.796 173 S HN 0.988 nan 8.310 nan 0.000 0.498 174 G N 1.959 110.745 108.800 -0.023 0.000 2.155 174 G HA2 -0.318 3.642 3.960 0.000 0.000 0.257 174 G HA3 -0.318 3.642 3.960 0.000 0.000 0.257 174 G C 0.016 175.008 174.900 0.153 0.000 0.983 174 G CA 0.434 45.572 45.100 0.065 0.000 0.676 174 G HN 1.019 nan 8.290 nan 0.000 0.528 175 R N -1.478 119.078 120.500 0.093 0.000 2.803 175 R HA 0.838 5.178 4.340 0.000 0.000 0.276 175 R C -0.987 175.335 176.300 0.038 0.000 0.978 175 R CA -1.071 55.104 56.100 0.125 0.000 0.939 175 R CB 2.230 32.576 30.300 0.076 0.000 1.179 175 R HN 0.252 nan 8.270 nan 0.000 0.472 176 V N 2.526 122.478 119.914 0.063 0.000 2.588 176 V HA 0.268 4.388 4.120 0.000 0.000 0.304 176 V C -0.091 176.065 176.094 0.102 0.000 1.042 176 V CA -1.088 61.204 62.300 -0.013 0.000 0.877 176 V CB 1.883 33.581 31.823 -0.209 0.000 0.996 176 V HN 0.692 nan 8.190 nan 0.000 0.425 177 V N 5.952 125.946 119.914 0.132 0.000 2.928 177 V HA 0.020 4.140 4.120 0.000 0.000 0.307 177 V C 1.889 178.083 176.094 0.167 0.000 1.105 177 V CA 0.720 63.116 62.300 0.160 0.000 1.223 177 V CB 0.804 32.747 31.823 0.200 0.000 0.930 177 V HN 0.968 nan 8.190 nan 0.000 0.499 178 R N 3.091 123.663 120.500 0.120 0.000 2.140 178 R HA -0.269 4.071 4.340 0.000 0.000 0.250 178 R C 1.958 178.296 176.300 0.063 0.000 1.150 178 R CA 2.733 58.884 56.100 0.085 0.000 0.966 178 R CB -0.551 29.787 30.300 0.063 0.000 0.869 178 R HN 0.995 nan 8.270 nan 0.000 0.445 179 H N -1.039 118.001 119.070 -0.049 0.000 2.387 179 H HA -0.142 4.414 4.556 0.000 0.000 0.299 179 H C 1.106 176.229 175.328 -0.341 0.000 1.099 179 H CA 2.263 58.178 56.048 -0.221 0.000 1.315 179 H CB -0.141 29.429 29.762 -0.320 0.000 1.380 179 H HN 0.241 nan 8.280 nan 0.000 0.513 180 F N -0.231 119.732 119.950 0.023 0.000 2.695 180 F HA 0.199 4.726 4.527 -0.000 0.000 0.303 180 F C 0.790 176.568 175.800 -0.037 0.000 1.091 180 F CA -0.321 57.663 58.000 -0.028 0.000 1.300 180 F CB 0.394 39.418 39.000 0.040 0.000 1.071 180 F HN -0.192 nan 8.300 nan 0.000 0.578 181 K N 1.027 121.495 120.400 0.113 0.000 2.412 181 K HA 0.169 4.489 4.320 0.000 0.000 0.284 181 K C 1.083 177.704 176.600 0.034 0.000 1.046 181 K CA 0.837 57.193 56.287 0.115 0.000 0.999 181 K CB 0.425 32.989 32.500 0.106 0.000 0.941 181 K HN 0.412 nan 8.250 nan 0.000 0.474 182 G N 2.172 111.011 108.800 0.065 0.000 2.155 182 G HA2 -0.348 3.612 3.960 0.000 0.000 0.257 182 G HA3 -0.348 3.612 3.960 0.000 0.000 0.257 182 G C 0.961 175.789 174.900 -0.120 0.000 0.983 182 G CA 0.944 46.036 45.100 -0.013 0.000 0.676 182 G HN 0.642 nan 8.290 nan 0.000 0.528 183 S N -0.804 114.823 115.700 -0.122 0.000 2.387 183 S HA 0.047 4.517 4.470 0.000 0.000 0.226 183 S C 2.255 176.590 174.600 -0.442 0.000 1.026 183 S CA 1.592 59.568 58.200 -0.373 0.000 0.972 183 S CB -0.260 62.886 63.200 -0.090 0.000 0.814 183 S HN 0.624 nan 8.310 nan 0.000 0.477 184 M N 1.495 121.098 119.600 0.005 0.000 2.086 184 M HA -0.108 4.372 4.480 0.000 0.000 0.261 184 M C 2.393 178.716 176.300 0.038 0.000 1.067 184 M CA 2.008 57.416 55.300 0.181 0.000 1.116 184 M CB -0.268 32.498 32.600 0.277 0.000 1.348 184 M HN 0.471 nan 8.290 nan 0.000 0.407 185 E N -0.191 119.997 120.200 -0.019 0.000 2.118 185 E HA -0.293 4.057 4.350 0.000 0.000 0.195 185 E C 1.772 178.322 176.600 -0.083 0.000 0.992 185 E CA 1.726 58.106 56.400 -0.033 0.000 0.804 185 E CB 0.022 29.702 29.700 -0.034 0.000 0.741 185 E HN 0.553 nan 8.360 nan 0.000 0.458 186 E N -0.177 119.891 120.200 -0.219 0.000 2.047 186 E HA -0.175 4.175 4.350 0.000 0.000 0.191 186 E C 1.649 178.169 176.600 -0.134 0.000 0.987 186 E CA 1.758 57.986 56.400 -0.286 0.000 0.799 186 E CB -0.329 29.034 29.700 -0.561 0.000 0.752 186 E HN 0.397 nan 8.360 nan 0.000 0.449 187 W N 0.719 122.015 121.300 -0.006 0.000 2.358 187 W HA -0.166 4.494 4.660 0.000 0.000 0.303 187 W C 2.561 179.045 176.519 -0.059 0.000 1.208 187 W CA 0.553 57.872 57.345 -0.043 0.000 1.274 187 W CB -0.225 29.179 29.460 -0.094 0.000 1.138 187 W HN 0.177 nan 8.180 nan 0.000 0.515 188 Q N 0.413 120.302 119.800 0.149 0.000 2.061 188 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 188 Q C 2.508 178.544 176.000 0.061 0.000 0.984 188 Q CA 1.869 57.715 55.803 0.071 0.000 0.846 188 Q CB -0.617 28.146 28.738 0.042 0.000 0.902 188 Q HN 0.331 nan 8.270 nan 0.000 0.421 189 A N 0.346 123.193 122.820 0.046 0.000 2.019 189 A HA -0.121 4.199 4.320 0.000 0.000 0.219 189 A C 1.834 179.450 177.584 0.052 0.000 1.164 189 A CA 1.140 53.197 52.037 0.034 0.000 0.644 189 A CB -0.322 18.682 19.000 0.007 0.000 0.805 189 A HN 0.312 nan 8.150 nan 0.000 0.449 190 M N -1.277 118.377 119.600 0.090 0.000 2.561 190 M HA 0.166 4.646 4.480 0.000 0.000 0.238 190 M C 1.293 177.644 176.300 0.085 0.000 1.131 190 M CA 0.751 56.114 55.300 0.105 0.000 1.046 190 M CB 0.250 32.962 32.600 0.186 0.000 1.532 190 M HN 0.605 nan 8.290 nan 0.000 0.497 191 G N 0.682 109.526 108.800 0.074 0.000 2.143 191 G HA2 -0.205 3.755 3.960 0.000 0.000 0.249 191 G HA3 -0.205 3.755 3.960 0.000 0.000 0.249 191 G C 0.051 174.972 174.900 0.036 0.000 0.981 191 G CA -0.183 44.952 45.100 0.059 0.000 0.665 191 G HN 0.312 nan 8.290 nan 0.000 0.528 192 V N 1.842 121.773 119.914 0.030 0.000 2.585 192 V HA 0.179 4.299 4.120 0.000 0.000 0.296 192 V C 1.890 177.931 176.094 -0.088 0.000 1.035 192 V CA 1.046 63.318 62.300 -0.046 0.000 1.084 192 V CB 1.140 32.913 31.823 -0.083 0.000 0.953 192 V HN 0.409 nan 8.190 nan 0.000 0.483 193 M N 3.623 123.157 119.600 -0.110 0.000 2.193 193 M HA 0.075 4.555 4.480 0.000 0.000 0.265 193 M C 0.691 176.883 176.300 -0.181 0.000 1.071 193 M CA 1.420 56.639 55.300 -0.134 0.000 1.140 193 M CB -0.118 32.424 32.600 -0.096 0.000 1.369 193 M HN 0.987 nan 8.290 nan 0.000 0.423 194 N N -2.282 116.288 118.700 -0.216 0.000 3.046 194 N HA 0.282 5.022 4.740 0.000 0.000 0.243 194 N C -1.821 173.517 175.510 -0.286 0.000 1.452 194 N CA -0.921 52.001 53.050 -0.213 0.000 0.882 194 N CB 1.052 39.478 38.487 -0.102 0.000 1.425 194 N HN -0.031 nan 8.380 nan 0.000 0.517 195 Y N -0.455 119.794 120.300 -0.085 0.000 2.352 195 Y HA 0.461 5.011 4.550 0.000 0.000 0.339 195 Y C -0.199 175.648 175.900 -0.089 0.000 0.992 195 Y CA -0.403 57.633 58.100 -0.107 0.000 1.100 195 Y CB 1.728 40.103 38.460 -0.142 0.000 1.192 195 Y HN 0.841 nan 8.280 nan 0.000 0.458 196 E N 0.630 120.892 120.200 0.104 0.000 2.391 196 E HA 0.493 4.843 4.350 0.000 0.000 0.256 196 E C -0.938 175.687 176.600 0.042 0.000 0.975 196 E CA -0.803 55.632 56.400 0.058 0.000 0.881 196 E CB 1.208 30.930 29.700 0.037 0.000 1.728 196 E HN 0.531 nan 8.360 nan 0.000 0.446 197 M N -0.578 119.042 119.600 0.034 0.000 2.340 197 M HA 0.325 4.805 4.480 0.000 0.000 0.345 197 M C -0.143 176.167 176.300 0.016 0.000 1.008 197 M CA 0.263 55.578 55.300 0.024 0.000 0.987 197 M CB 0.673 33.295 32.600 0.036 0.000 1.598 197 M HN 0.538 nan 8.290 nan 0.000 0.569 198 E N -0.876 119.331 120.200 0.012 0.000 2.535 198 E HA 0.060 4.410 4.350 0.000 0.000 0.216 198 E C 1.793 178.387 176.600 -0.010 0.000 0.845 198 E CA 0.581 56.982 56.400 0.002 0.000 1.306 198 E CB 0.414 30.118 29.700 0.006 0.000 1.291 198 E HN 0.297 nan 8.360 nan 0.000 0.635 199 S N 0.969 116.666 115.700 -0.006 0.000 2.368 199 S HA -0.128 4.342 4.470 0.000 0.000 0.225 199 S C 2.234 176.825 174.600 -0.016 0.000 1.030 199 S CA 1.044 59.237 58.200 -0.012 0.000 0.999 199 S CB -0.326 62.869 63.200 -0.009 0.000 0.844 199 S HN 0.228 nan 8.310 nan 0.000 0.459 200 A N 1.728 124.544 122.820 -0.008 0.000 1.883 200 A HA -0.059 4.261 4.320 0.000 0.000 0.217 200 A C 2.462 180.047 177.584 0.000 0.000 1.186 200 A CA 2.244 54.283 52.037 0.005 0.000 0.624 200 A CB -1.742 17.267 19.000 0.016 0.000 0.822 200 A HN 0.575 nan 8.150 nan 0.000 0.444 201 T N -0.065 114.480 114.554 -0.015 0.000 2.674 201 T HA -0.125 4.225 4.350 0.000 0.000 0.265 201 T C 1.893 176.509 174.700 -0.140 0.000 1.039 201 T CA 1.534 63.606 62.100 -0.048 0.000 1.150 201 T CB -0.442 68.406 68.868 -0.034 0.000 0.864 201 T HN 0.379 nan 8.240 nan 0.000 0.427 202 L N 0.991 122.138 121.223 -0.127 0.000 1.989 202 L HA -0.039 4.301 4.340 0.000 0.000 0.211 202 L C 2.203 178.980 176.870 -0.155 0.000 1.071 202 L CA 1.742 56.476 54.840 -0.178 0.000 0.749 202 L CB -0.619 41.370 42.059 -0.116 0.000 0.890 202 L HN 0.247 nan 8.230 nan 0.000 0.431 203 L N -1.231 119.950 121.223 -0.070 0.000 2.056 203 L HA -0.169 4.171 4.340 0.000 0.000 0.207 203 L C 2.383 179.259 176.870 0.009 0.000 1.078 203 L CA 1.625 56.455 54.840 -0.017 0.000 0.749 203 L CB -1.160 40.909 42.059 0.017 0.000 0.901 203 L HN 0.321 nan 8.230 nan 0.000 0.433 204 T N 0.646 115.202 114.554 0.003 0.000 2.701 204 T HA -0.220 4.130 4.350 0.000 0.000 0.263 204 T C 1.856 176.481 174.700 -0.126 0.000 1.040 204 T CA 1.916 64.039 62.100 0.039 0.000 1.147 204 T CB -0.258 68.649 68.868 0.066 0.000 0.865 204 T HN 0.444 nan 8.240 nan 0.000 0.426 205 M N 0.211 119.613 119.600 -0.330 0.000 2.296 205 M HA 0.000 4.480 4.480 0.000 0.000 0.265 205 M C 2.130 178.195 176.300 -0.392 0.000 1.064 205 M CA 1.446 56.350 55.300 -0.660 0.000 1.109 205 M CB -0.959 30.793 32.600 -1.413 0.000 1.396 205 M HN 0.185 nan 8.290 nan 0.000 0.430 206 C N 1.200 120.350 119.300 -0.250 0.000 2.522 206 C HA 0.229 4.689 4.460 0.000 0.000 0.280 206 C C 3.237 178.221 174.990 -0.011 0.000 1.303 206 C CA 0.890 59.835 59.018 -0.122 0.000 1.709 206 C CB -0.986 26.708 27.740 -0.077 0.000 2.071 206 C HN 0.759 nan 8.230 nan 0.000 0.492 207 A N 0.947 123.795 122.820 0.047 0.000 2.067 207 A HA -0.105 4.215 4.320 0.000 0.000 0.219 207 A C 2.125 179.822 177.584 0.188 0.000 1.158 207 A CA 1.999 54.138 52.037 0.170 0.000 0.661 207 A CB -0.540 18.636 19.000 0.294 0.000 0.801 207 A HN 0.696 nan 8.150 nan 0.000 0.452 208 S N -1.957 113.733 115.700 -0.017 0.000 2.556 208 S HA 0.177 4.647 4.470 0.000 0.000 0.216 208 S C 0.946 175.508 174.600 -0.064 0.000 0.970 208 S CA 0.224 58.314 58.200 -0.183 0.000 0.912 208 S CB 0.086 62.949 63.200 -0.561 0.000 0.790 208 S HN 0.617 nan 8.310 nan 0.000 0.504 209 Q N 0.184 119.973 119.800 -0.018 0.000 2.093 209 Q HA 0.336 4.676 4.340 0.000 0.000 0.217 209 Q C 0.658 176.679 176.000 0.035 0.000 0.785 209 Q CA 0.090 55.898 55.803 0.009 0.000 1.038 209 Q CB 1.127 29.862 28.738 -0.005 0.000 1.190 209 Q HN 0.645 nan 8.270 nan 0.000 0.468 210 G N 1.541 110.371 108.800 0.051 0.000 2.176 210 G HA2 -0.268 3.692 3.960 0.000 0.000 0.252 210 G HA3 -0.268 3.692 3.960 0.000 0.000 0.252 210 G C -0.162 174.781 174.900 0.072 0.000 1.024 210 G CA 0.183 45.321 45.100 0.063 0.000 0.755 210 G HN 0.235 nan 8.290 nan 0.000 0.507 211 L N -0.441 120.829 121.223 0.080 0.000 2.325 211 L HA 0.638 4.978 4.340 0.000 0.000 0.278 211 L C 0.971 177.917 176.870 0.126 0.000 1.023 211 L CA -1.117 53.798 54.840 0.124 0.000 0.811 211 L CB 1.384 43.548 42.059 0.176 0.000 1.249 211 L HN 0.046 nan 8.230 nan 0.000 0.431 212 R N 1.902 122.485 120.500 0.139 0.000 2.308 212 R HA 0.726 5.066 4.340 0.000 0.000 0.305 212 R C -0.636 175.757 176.300 0.156 0.000 1.053 212 R CA -0.415 55.755 56.100 0.117 0.000 0.957 212 R CB 1.373 31.720 30.300 0.078 0.000 1.022 212 R HN 0.720 nan 8.270 nan 0.000 0.461 213 A N 1.625 124.515 122.820 0.116 0.000 2.449 213 A HA 0.768 5.088 4.320 0.000 0.000 0.302 213 A C -0.644 176.982 177.584 0.070 0.000 1.048 213 A CA -0.660 51.446 52.037 0.114 0.000 0.708 213 A CB 2.120 21.165 19.000 0.074 0.000 1.274 213 A HN 0.760 nan 8.150 nan 0.000 0.410 214 G N 0.010 108.848 108.800 0.064 0.000 2.563 214 G HA2 0.659 4.619 3.960 0.000 0.000 0.302 214 G HA3 0.659 4.619 3.960 0.000 0.000 0.302 214 G C -1.159 173.759 174.900 0.031 0.000 1.301 214 G CA -0.565 44.556 45.100 0.033 0.000 0.965 214 G HN 0.996 nan 8.290 nan 0.000 0.480 215 M N 2.113 121.723 119.600 0.018 0.000 2.213 215 M HA 0.698 5.178 4.480 0.000 0.000 0.286 215 M C -1.795 174.511 176.300 0.010 0.000 1.008 215 M CA -0.833 54.476 55.300 0.016 0.000 0.937 215 M CB 1.915 34.522 32.600 0.011 0.000 1.600 215 M HN 0.597 nan 8.290 nan 0.000 0.450 216 V N 4.139 124.060 119.914 0.012 0.000 2.841 216 V HA 1.039 5.159 4.120 0.000 0.000 0.310 216 V C -1.583 174.521 176.094 0.017 0.000 1.090 216 V CA 0.034 62.341 62.300 0.012 0.000 0.930 216 V CB 2.014 33.839 31.823 0.005 0.000 1.014 216 V HN 1.147 nan 8.190 nan 0.000 0.425 217 A N 3.683 126.516 122.820 0.022 0.000 2.549 217 A HA 0.887 5.207 4.320 0.000 0.000 0.297 217 A C -0.285 177.321 177.584 0.036 0.000 1.061 217 A CA -0.105 51.948 52.037 0.026 0.000 0.690 217 A CB 1.870 20.883 19.000 0.022 0.000 1.287 217 A HN 1.500 nan 8.150 nan 0.000 0.402 218 G N 0.260 109.082 108.800 0.038 0.000 2.332 218 G HA2 0.523 4.483 3.960 0.000 0.000 0.310 218 G HA3 0.523 4.483 3.960 0.000 0.000 0.310 218 G C -0.460 174.461 174.900 0.034 0.000 1.123 218 G CA -0.353 44.774 45.100 0.046 0.000 0.873 218 G HN 0.931 nan 8.290 nan 0.000 0.460 219 V N 3.884 123.817 119.914 0.031 0.000 2.439 219 V HA 0.092 4.212 4.120 0.000 0.000 0.271 219 V C 1.263 177.366 176.094 0.015 0.000 1.040 219 V CA 0.095 62.405 62.300 0.018 0.000 1.002 219 V CB 0.437 32.265 31.823 0.008 0.000 1.000 219 V HN 0.769 nan 8.190 nan 0.000 0.477 220 I N 3.011 123.592 120.570 0.019 0.000 4.070 220 I HA 0.481 4.651 4.170 0.000 0.000 0.328 220 I C 0.280 176.409 176.117 0.019 0.000 1.298 220 I CA 0.319 61.630 61.300 0.019 0.000 1.173 220 I CB 0.812 38.827 38.000 0.025 0.000 1.051 220 I HN 0.400 nan 8.210 nan 0.000 0.409 221 V N 1.301 121.226 119.914 0.018 0.000 3.048 221 V HA 0.443 4.563 4.120 0.000 0.000 0.303 221 V C -1.662 174.432 176.094 0.001 0.000 1.214 221 V CA -0.591 61.718 62.300 0.015 0.000 0.984 221 V CB 2.581 34.421 31.823 0.029 0.000 1.054 221 V HN 0.352 nan 8.190 nan 0.000 0.430 222 N N 3.984 122.682 118.700 -0.003 0.000 2.399 222 N HA 0.394 5.134 4.740 0.000 0.000 0.280 222 N C 0.508 176.017 175.510 -0.000 0.000 1.008 222 N CA -0.627 52.414 53.050 -0.015 0.000 0.894 222 N CB 1.990 40.458 38.487 -0.032 0.000 1.273 222 N HN 0.551 nan 8.380 nan 0.000 0.486 223 R N 0.897 121.401 120.500 0.008 0.000 2.235 223 R HA -0.037 4.303 4.340 0.000 0.000 0.213 223 R C 1.548 177.864 176.300 0.027 0.000 1.059 223 R CA 1.099 57.216 56.100 0.028 0.000 0.997 223 R CB -0.568 29.769 30.300 0.061 0.000 0.884 223 R HN 0.703 nan 8.270 nan 0.000 0.462 224 T N -1.632 112.929 114.554 0.012 0.000 3.035 224 T HA -0.030 4.320 4.350 0.000 0.000 0.259 224 T C 0.938 175.645 174.700 0.011 0.000 1.078 224 T CA -0.015 62.092 62.100 0.012 0.000 1.132 224 T CB 0.119 68.988 68.868 0.002 0.000 0.900 224 T HN 0.309 nan 8.240 nan 0.000 0.480 225 Q N 1.175 120.979 119.800 0.008 0.000 2.235 225 Q HA 0.404 4.744 4.340 0.000 0.000 0.256 225 Q C -0.849 175.159 176.000 0.014 0.000 0.951 225 Q CA -1.082 54.727 55.803 0.009 0.000 0.890 225 Q CB 0.988 29.728 28.738 0.004 0.000 1.279 225 Q HN 0.211 nan 8.270 nan 0.000 0.444 226 Q N 2.245 122.053 119.800 0.014 0.000 2.534 226 Q HA 0.115 4.455 4.340 0.000 0.000 0.223 226 Q C -1.076 174.934 176.000 0.016 0.000 1.239 226 Q CA 0.168 55.981 55.803 0.017 0.000 0.936 226 Q CB -0.291 28.456 28.738 0.015 0.000 1.457 226 Q HN 0.606 nan 8.270 nan 0.000 0.547 227 E N 0.786 120.998 120.200 0.019 0.000 2.308 227 E HA 0.538 4.888 4.350 0.000 0.000 0.275 227 E C -1.207 175.407 176.600 0.024 0.000 0.890 227 E CA -0.869 55.541 56.400 0.018 0.000 0.754 227 E CB 1.567 31.275 29.700 0.013 0.000 1.207 227 E HN 0.331 nan 8.360 nan 0.000 0.426 228 I N 2.298 122.882 120.570 0.023 0.000 2.315 228 I HA 0.391 4.561 4.170 0.000 0.000 0.291 228 I C -2.301 173.831 176.117 0.024 0.000 1.006 228 I CA -2.140 59.176 61.300 0.028 0.000 1.265 228 I CB 0.817 38.833 38.000 0.027 0.000 1.387 228 I HN 0.435 nan 8.210 nan 0.000 0.475 229 P HA 0.059 nan 4.420 nan 0.000 0.260 229 P C -1.204 176.106 177.300 0.017 0.000 1.185 229 P CA 0.239 63.354 63.100 0.025 0.000 0.763 229 P CB 0.137 31.858 31.700 0.034 0.000 0.776 230 N N 1.771 120.478 118.700 0.012 0.000 2.479 230 N HA 0.382 5.122 4.740 0.000 0.000 0.285 230 N C 1.136 176.649 175.510 0.004 0.000 1.075 230 N CA -0.307 52.748 53.050 0.007 0.000 0.967 230 N CB 0.983 39.473 38.487 0.004 0.000 1.137 230 N HN 0.279 nan 8.380 nan 0.000 0.472 231 A N 2.868 125.689 122.820 0.003 0.000 1.898 231 A HA -0.136 4.184 4.320 0.000 0.000 0.216 231 A C 1.859 179.442 177.584 -0.002 0.000 1.181 231 A CA 1.366 53.403 52.037 -0.000 0.000 0.620 231 A CB -0.675 18.325 19.000 -0.001 0.000 0.819 231 A HN 0.885 nan 8.150 nan 0.000 0.442 232 E N -0.894 119.305 120.200 -0.003 0.000 2.110 232 E HA -0.133 4.217 4.350 0.000 0.000 0.193 232 E C 1.919 178.516 176.600 -0.006 0.000 0.988 232 E CA 1.587 57.984 56.400 -0.004 0.000 0.804 232 E CB -0.044 29.653 29.700 -0.005 0.000 0.745 232 E HN 0.633 nan 8.360 nan 0.000 0.458 233 T N 0.488 115.038 114.554 -0.006 0.000 2.904 233 T HA -0.074 4.276 4.350 0.000 0.000 0.267 233 T C 1.787 176.483 174.700 -0.006 0.000 1.059 233 T CA 0.721 62.815 62.100 -0.010 0.000 1.137 233 T CB -0.044 68.818 68.868 -0.010 0.000 0.879 233 T HN 0.159 nan 8.240 nan 0.000 0.467 234 M N 1.121 120.720 119.600 -0.001 0.000 2.159 234 M HA -0.102 4.378 4.480 0.000 0.000 0.263 234 M C 2.961 179.262 176.300 0.002 0.000 1.063 234 M CA 1.800 57.102 55.300 0.003 0.000 1.110 234 M CB -0.351 32.251 32.600 0.003 0.000 1.374 234 M HN 0.359 nan 8.290 nan 0.000 0.411 235 K N -0.067 120.333 120.400 -0.001 0.000 2.103 235 K HA -0.135 4.185 4.320 0.000 0.000 0.204 235 K C 1.573 178.177 176.600 0.006 0.000 1.052 235 K CA 1.502 57.788 56.287 -0.001 0.000 0.945 235 K CB -0.933 31.564 32.500 -0.005 0.000 0.722 235 K HN 0.500 nan 8.250 nan 0.000 0.443 236 Q N -0.164 119.638 119.800 0.004 0.000 2.079 236 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 236 Q C 2.307 178.322 176.000 0.025 0.000 0.974 236 Q CA 2.117 57.925 55.803 0.008 0.000 0.840 236 Q CB -0.091 28.638 28.738 -0.015 0.000 0.898 236 Q HN 0.662 nan 8.270 nan 0.000 0.430 237 T N 0.249 114.811 114.554 0.013 0.000 2.821 237 T HA -0.165 4.185 4.350 0.000 0.000 0.267 237 T C 1.483 176.222 174.700 0.066 0.000 1.046 237 T CA 1.293 63.413 62.100 0.032 0.000 1.139 237 T CB -0.151 68.724 68.868 0.012 0.000 0.871 237 T HN 0.371 nan 8.240 nan 0.000 0.454 238 E N 0.884 121.107 120.200 0.038 0.000 2.051 238 E HA -0.131 4.219 4.350 0.000 0.000 0.192 238 E C 2.347 178.967 176.600 0.033 0.000 0.991 238 E CA 1.218 57.634 56.400 0.028 0.000 0.799 238 E CB -0.072 29.633 29.700 0.008 0.000 0.748 238 E HN 0.304 nan 8.360 nan 0.000 0.449 239 S N -0.694 115.028 115.700 0.038 0.000 2.399 239 S HA -0.171 4.299 4.470 0.000 0.000 0.231 239 S C 1.637 176.271 174.600 0.057 0.000 1.022 239 S CA 1.190 59.410 58.200 0.033 0.000 0.983 239 S CB -0.341 62.877 63.200 0.031 0.000 0.803 239 S HN 0.384 nan 8.310 nan 0.000 0.480 240 H N 1.329 120.391 119.070 -0.013 0.000 2.357 240 H HA 0.140 4.696 4.556 0.000 0.000 0.301 240 H C 2.124 177.446 175.328 -0.011 0.000 1.082 240 H CA 1.486 57.527 56.048 -0.011 0.000 1.342 240 H CB -0.372 29.386 29.762 -0.007 0.000 1.389 240 H HN 0.340 nan 8.280 nan 0.000 0.511 241 A N -0.358 122.507 122.820 0.077 0.000 1.969 241 A HA -0.075 4.245 4.320 0.000 0.000 0.218 241 A C 2.581 180.154 177.584 -0.018 0.000 1.169 241 A CA 1.390 53.440 52.037 0.021 0.000 0.635 241 A CB -0.712 18.311 19.000 0.039 0.000 0.810 241 A HN 0.309 nan 8.150 nan 0.000 0.445 242 V N 0.251 120.155 119.914 -0.017 0.000 2.427 242 V HA -0.209 3.911 4.120 0.000 0.000 0.248 242 V C 3.175 179.239 176.094 -0.050 0.000 1.051 242 V CA 2.455 64.737 62.300 -0.030 0.000 1.048 242 V CB -1.005 30.801 31.823 -0.029 0.000 0.666 242 V HN 0.724 nan 8.190 nan 0.000 0.456 243 K N -0.064 120.292 120.400 -0.075 0.000 2.147 243 K HA -0.113 4.207 4.320 0.000 0.000 0.205 243 K C 1.867 178.404 176.600 -0.105 0.000 1.049 243 K CA 1.905 58.132 56.287 -0.100 0.000 0.936 243 K CB -0.688 31.723 32.500 -0.148 0.000 0.722 243 K HN 0.557 nan 8.250 nan 0.000 0.446 244 I N -0.361 120.142 120.570 -0.113 0.000 2.277 244 I HA -0.133 4.037 4.170 0.000 0.000 0.243 244 I C 2.400 178.482 176.117 -0.058 0.000 1.094 244 I CA 0.691 61.936 61.300 -0.092 0.000 1.393 244 I CB 0.063 38.010 38.000 -0.088 0.000 1.078 244 I HN 0.175 nan 8.210 nan 0.000 0.417 245 V N 0.381 120.269 119.914 -0.044 0.000 2.490 245 V HA -0.203 3.917 4.120 0.000 0.000 0.250 245 V C 2.300 178.376 176.094 -0.030 0.000 1.061 245 V CA 1.677 63.959 62.300 -0.029 0.000 1.064 245 V CB 0.116 31.930 31.823 -0.015 0.000 0.670 245 V HN 0.224 nan 8.190 nan 0.000 0.461 246 V N -0.265 119.628 119.914 -0.036 0.000 2.407 246 V HA -0.138 3.982 4.120 0.000 0.000 0.245 246 V C 2.484 178.556 176.094 -0.036 0.000 1.041 246 V CA 1.979 64.259 62.300 -0.033 0.000 1.040 246 V CB -0.543 31.260 31.823 -0.034 0.000 0.671 246 V HN 0.613 nan 8.190 nan 0.000 0.455 247 E N 0.996 121.169 120.200 -0.044 0.000 2.110 247 E HA -0.164 4.186 4.350 0.000 0.000 0.193 247 E C 2.084 178.659 176.600 -0.042 0.000 0.988 247 E CA 1.601 57.974 56.400 -0.045 0.000 0.804 247 E CB -0.400 29.267 29.700 -0.055 0.000 0.745 247 E HN 0.518 nan 8.360 nan 0.000 0.458 248 A N 0.435 123.230 122.820 -0.042 0.000 1.968 248 A HA 0.081 4.401 4.320 0.000 0.000 0.217 248 A C 2.374 179.936 177.584 -0.036 0.000 1.169 248 A CA 1.571 53.583 52.037 -0.042 0.000 0.638 248 A CB -0.741 18.235 19.000 -0.041 0.000 0.812 248 A HN 0.345 nan 8.150 nan 0.000 0.446 249 A N -0.301 122.500 122.820 -0.032 0.000 2.019 249 A HA -0.126 4.194 4.320 0.000 0.000 0.219 249 A C 2.170 179.736 177.584 -0.030 0.000 1.164 249 A CA 1.528 53.547 52.037 -0.031 0.000 0.644 249 A CB -0.408 18.576 19.000 -0.028 0.000 0.805 249 A HN 0.509 nan 8.150 nan 0.000 0.449 250 R N -0.832 119.650 120.500 -0.029 0.000 2.120 250 R HA -0.030 4.310 4.340 0.000 0.000 0.234 250 R C 2.113 178.397 176.300 -0.026 0.000 1.123 250 R CA 1.426 57.511 56.100 -0.026 0.000 0.975 250 R CB -0.137 30.148 30.300 -0.026 0.000 0.866 250 R HN 0.467 nan 8.270 nan 0.000 0.446 251 R N -0.566 119.916 120.500 -0.030 0.000 2.275 251 R HA 0.083 4.423 4.340 0.000 0.000 0.199 251 R C 1.299 177.581 176.300 -0.029 0.000 0.989 251 R CA 0.529 56.611 56.100 -0.031 0.000 1.016 251 R CB 0.319 30.596 30.300 -0.038 0.000 0.918 251 R HN 0.175 nan 8.270 nan 0.000 0.473 252 L N -0.224 120.981 121.223 -0.029 0.000 2.638 252 L HA 0.216 4.556 4.340 0.000 0.000 0.232 252 L C 0.424 177.279 176.870 -0.025 0.000 1.099 252 L CA -0.145 54.679 54.840 -0.027 0.000 0.883 252 L CB 0.299 42.340 42.059 -0.029 0.000 1.136 252 L HN 0.029 nan 8.230 nan 0.000 0.492 253 L N 0.000 121.207 121.223 -0.026 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 253 L CB 0.000 42.044 42.059 -0.026 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502