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 3ice_1_F DATA FIRST_RESID 2 DATA SEQUENCE NLTELKNTPX XXXXXXXXXX XXXXXXXXRK QDIIFAILKQ HAKSGEDIFG DATA SEQUENCE DGVLEILQDG FGFLRSADSS YLAGPDDIYV SPSQIRRFNL RTGDTISGKI DATA SEQUENCE RPPKEGERYF ALLKVNEVNF DKPENARNKI LFENLTPLHA NSRLRXERGN DATA SEQUENCE GSTEDLTARV LDLASPIGRG QRGLIVAPPK AGKTXLLQNI AQSIAYNHPD DATA SEQUENCE CVLXVLLIDE RPEEVTEXQR LVKGEVVAST FDEPASRHVQ VAEXVIEKAK DATA SEQUENCE RLVEHKKDVI ILLDSITRLA RAYNTVVPAS GKVLTGGVDA NALHRPKRFF DATA SEQUENCE GAARNVEEGG SLTIIATALI DTGSKXDEVI YEEFKGTGNX ELHLSRKIAE DATA SEQUENCE KRVFPAIDYN RSGTRKEELL TTQEELQKXW ILRKIIHPXG EIDAXEFLIN DATA SEQUENCE KLAXTKTNDD FFE 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.460 175.510 -0.083 0.000 1.280 2 N CA 0.000 53.008 53.050 -0.071 0.000 0.885 2 N CB 0.000 38.502 38.487 0.026 0.000 1.341 3 L N 2.688 123.855 121.223 -0.093 0.000 2.043 3 L HA -0.125 4.213 4.340 -0.004 0.000 0.212 3 L C 1.636 178.473 176.870 -0.056 0.000 1.075 3 L CA 2.183 56.958 54.840 -0.110 0.000 0.752 3 L CB -0.335 41.632 42.059 -0.154 0.000 0.891 3 L HN 0.720 nan 8.230 nan 0.000 0.432 4 T N -0.147 114.387 114.554 -0.034 0.000 2.684 4 T HA -0.219 4.129 4.350 -0.004 0.000 0.267 4 T C 1.598 176.283 174.700 -0.026 0.000 1.036 4 T CA 1.878 63.964 62.100 -0.024 0.000 1.148 4 T CB -0.280 68.577 68.868 -0.018 0.000 0.863 4 T HN 0.524 nan 8.240 nan 0.000 0.436 5 E N 0.712 120.895 120.200 -0.029 0.000 2.130 5 E HA -0.148 4.200 4.350 -0.004 0.000 0.196 5 E C 2.102 178.683 176.600 -0.032 0.000 0.998 5 E CA 1.033 57.414 56.400 -0.032 0.000 0.806 5 E CB -0.352 29.323 29.700 -0.041 0.000 0.738 5 E HN 0.364 nan 8.360 nan 0.000 0.459 6 L N 1.060 122.259 121.223 -0.040 0.000 2.156 6 L HA -0.122 4.216 4.340 -0.004 0.000 0.208 6 L C 2.423 179.287 176.870 -0.010 0.000 1.095 6 L CA 1.209 56.032 54.840 -0.028 0.000 0.770 6 L CB -0.310 41.725 42.059 -0.039 0.000 0.914 6 L HN -0.004 nan 8.230 nan 0.000 0.439 7 K N -0.069 120.326 120.400 -0.009 0.000 2.031 7 K HA -0.109 4.209 4.320 -0.004 0.000 0.205 7 K C 0.649 177.246 176.600 -0.005 0.000 1.049 7 K CA 0.845 57.133 56.287 0.002 0.000 0.939 7 K CB 0.058 32.560 32.500 0.003 0.000 0.717 7 K HN 0.152 nan 8.250 nan 0.000 0.438 8 N N 1.998 120.690 118.700 -0.013 0.000 2.719 8 N HA 0.024 4.762 4.740 -0.004 0.000 0.243 8 N C -1.453 174.049 175.510 -0.013 0.000 1.104 8 N CA 0.148 53.188 53.050 -0.015 0.000 0.981 8 N CB 0.730 39.204 38.487 -0.021 0.000 1.290 8 N HN 0.256 nan 8.380 nan 0.000 0.513 9 T N 0.445 114.993 114.554 -0.009 0.000 2.886 9 T HA 0.553 4.900 4.350 -0.004 0.000 0.292 9 T C -1.645 173.050 174.700 -0.007 0.000 1.012 9 T CA -1.235 60.860 62.100 -0.008 0.000 0.982 9 T CB 1.270 70.134 68.868 -0.006 0.000 1.018 9 T HN 0.287 nan 8.240 nan 0.000 0.451 31 K N 1.079 121.500 120.400 0.036 0.000 2.063 31 K HA -0.245 4.073 4.320 -0.004 0.000 0.208 31 K C 1.283 177.920 176.600 0.061 0.000 1.048 31 K CA 2.027 58.337 56.287 0.039 0.000 0.928 31 K CB -0.156 32.361 32.500 0.028 0.000 0.713 31 K HN 0.554 nan 8.250 nan 0.000 0.442 32 Q N 1.304 121.145 119.800 0.069 0.000 2.123 32 Q HA -0.103 4.234 4.340 -0.004 0.000 0.199 32 Q C 1.489 177.585 176.000 0.161 0.000 0.966 32 Q CA 1.796 57.659 55.803 0.100 0.000 0.845 32 Q CB 0.109 28.893 28.738 0.076 0.000 0.907 32 Q HN 0.370 nan 8.270 nan 0.000 0.439 33 D N -0.113 120.370 120.400 0.139 0.000 2.117 33 D HA -0.151 4.487 4.640 -0.004 0.000 0.197 33 D C 1.605 178.008 176.300 0.172 0.000 0.987 33 D CA 0.833 54.949 54.000 0.193 0.000 0.829 33 D CB -0.134 40.739 40.800 0.121 0.000 0.961 33 D HN 0.260 nan 8.370 nan 0.000 0.460 34 I N 0.494 121.125 120.570 0.101 0.000 2.286 34 I HA -0.109 4.059 4.170 -0.004 0.000 0.245 34 I C 2.131 178.287 176.117 0.066 0.000 1.104 34 I CA 0.329 61.662 61.300 0.056 0.000 1.397 34 I CB -0.211 37.811 38.000 0.035 0.000 1.072 34 I HN -0.098 nan 8.210 nan 0.000 0.417 35 I N -0.211 120.420 120.570 0.101 0.000 2.127 35 I HA -0.334 3.833 4.170 -0.004 0.000 0.241 35 I C 2.383 178.606 176.117 0.175 0.000 1.075 35 I CA 1.701 63.067 61.300 0.110 0.000 1.334 35 I CB -0.629 37.436 38.000 0.108 0.000 1.040 35 I HN 0.283 nan 8.210 nan 0.000 0.405 36 F N 2.066 122.079 119.950 0.105 0.000 2.120 36 F HA -0.247 4.278 4.527 -0.003 0.000 0.300 36 F C 2.289 178.178 175.800 0.147 0.000 1.095 36 F CA 1.594 59.703 58.000 0.183 0.000 1.249 36 F CB -1.352 37.761 39.000 0.189 0.000 0.995 36 F HN 0.182 nan 8.300 nan 0.000 0.480 37 A N 1.133 123.797 122.820 -0.259 0.000 1.892 37 A HA -0.218 4.100 4.320 -0.004 0.000 0.218 37 A C 2.381 179.848 177.584 -0.194 0.000 1.188 37 A CA 2.471 54.294 52.037 -0.358 0.000 0.631 37 A CB -1.409 17.493 19.000 -0.163 0.000 0.822 37 A HN 0.535 nan 8.150 nan 0.000 0.447 38 I N -0.185 120.347 120.570 -0.063 0.000 2.226 38 I HA -0.263 3.905 4.170 -0.004 0.000 0.245 38 I C 2.341 178.471 176.117 0.022 0.000 1.100 38 I CA 1.142 62.436 61.300 -0.009 0.000 1.374 38 I CB -0.482 37.530 38.000 0.021 0.000 1.057 38 I HN 0.305 nan 8.210 nan 0.000 0.413 39 L N 1.275 122.517 121.223 0.031 0.000 2.017 39 L HA -0.211 4.127 4.340 -0.004 0.000 0.208 39 L C 2.728 179.634 176.870 0.061 0.000 1.073 39 L CA 1.597 56.458 54.840 0.034 0.000 0.745 39 L CB -1.025 41.058 42.059 0.039 0.000 0.894 39 L HN 0.331 nan 8.230 nan 0.000 0.432 40 K N -0.203 120.214 120.400 0.028 0.000 2.148 40 K HA -0.160 4.157 4.320 -0.004 0.000 0.204 40 K C 1.826 178.443 176.600 0.028 0.000 1.050 40 K CA 0.992 57.312 56.287 0.055 0.000 0.942 40 K CB -0.283 32.173 32.500 -0.074 0.000 0.724 40 K HN 0.343 nan 8.250 nan 0.000 0.446 41 Q N 0.550 120.344 119.800 -0.010 0.000 2.297 41 Q HA -0.122 4.216 4.340 -0.004 0.000 0.204 41 Q C 2.000 178.014 176.000 0.023 0.000 0.962 41 Q CA 1.049 56.847 55.803 -0.007 0.000 0.879 41 Q CB -0.606 28.114 28.738 -0.031 0.000 0.947 41 Q HN 0.564 nan 8.270 nan 0.000 0.462 42 H N 0.461 119.516 119.070 -0.025 0.000 2.456 42 H HA 0.006 4.560 4.556 -0.004 0.000 0.296 42 H C 1.403 176.729 175.328 -0.005 0.000 1.079 42 H CA 1.523 57.560 56.048 -0.018 0.000 1.322 42 H CB 0.455 30.203 29.762 -0.023 0.000 1.388 42 H HN 0.253 nan 8.280 nan 0.000 0.538 43 A N 0.989 123.891 122.820 0.137 0.000 2.095 43 A HA -0.021 4.297 4.320 -0.004 0.000 0.212 43 A C 2.339 179.960 177.584 0.062 0.000 1.162 43 A CA 0.520 52.623 52.037 0.109 0.000 0.753 43 A CB -0.045 19.029 19.000 0.123 0.000 0.840 43 A HN 0.527 nan 8.150 nan 0.000 0.468 44 K N -0.381 120.041 120.400 0.036 0.000 2.148 44 K HA -0.006 4.312 4.320 -0.004 0.000 0.204 44 K C 1.504 178.105 176.600 0.002 0.000 1.050 44 K CA 1.703 58.001 56.287 0.018 0.000 0.942 44 K CB -0.366 32.136 32.500 0.003 0.000 0.724 44 K HN 0.169 nan 8.250 nan 0.000 0.446 45 S N 0.313 116.001 115.700 -0.020 0.000 2.507 45 S HA 0.052 4.520 4.470 -0.004 0.000 0.235 45 S C 1.394 175.983 174.600 -0.018 0.000 0.988 45 S CA 0.836 59.013 58.200 -0.038 0.000 0.944 45 S CB -0.133 63.014 63.200 -0.089 0.000 0.762 45 S HN 0.760 nan 8.310 nan 0.000 0.526 46 G N 1.227 110.031 108.800 0.008 0.000 2.175 46 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.244 46 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.244 46 G C -0.020 174.905 174.900 0.040 0.000 0.982 46 G CA 0.236 45.353 45.100 0.028 0.000 0.641 46 G HN 0.493 nan 8.290 nan 0.000 0.527 47 E N 1.469 121.684 120.200 0.025 0.000 2.437 47 E HA 0.387 4.735 4.350 -0.004 0.000 0.263 47 E C -0.134 176.560 176.600 0.158 0.000 1.030 47 E CA 0.012 56.447 56.400 0.057 0.000 0.934 47 E CB 0.343 30.003 29.700 -0.067 0.000 0.943 47 E HN 0.242 nan 8.360 nan 0.000 0.444 48 D N 2.604 123.088 120.400 0.141 0.000 2.210 48 D HA 0.310 4.948 4.640 -0.004 0.000 0.249 48 D C -0.429 175.941 176.300 0.115 0.000 1.078 48 D CA -0.209 53.870 54.000 0.132 0.000 0.875 48 D CB 0.716 41.583 40.800 0.111 0.000 1.175 48 D HN 0.229 nan 8.370 nan 0.000 0.440 49 I N 1.587 122.227 120.570 0.117 0.000 2.693 49 I HA 0.401 4.569 4.170 -0.004 0.000 0.303 49 I C -0.310 175.971 176.117 0.273 0.000 1.025 49 I CA -0.645 60.684 61.300 0.049 0.000 1.086 49 I CB 1.372 39.318 38.000 -0.090 0.000 1.268 49 I HN 0.210 nan 8.210 nan 0.000 0.440 50 F N 1.470 121.351 119.950 -0.114 0.000 2.507 50 F HA 0.789 5.314 4.527 -0.003 0.000 0.327 50 F C 0.593 176.337 175.800 -0.093 0.000 1.068 50 F CA -0.629 57.320 58.000 -0.085 0.000 0.965 50 F CB 2.255 41.211 39.000 -0.074 0.000 1.192 50 F HN 0.492 nan 8.300 nan 0.000 0.476 51 G N 1.235 110.004 108.800 -0.052 0.000 2.619 51 G HA2 0.627 4.585 3.960 -0.004 0.000 0.296 51 G HA3 0.627 4.585 3.960 -0.004 0.000 0.296 51 G C -2.459 172.390 174.900 -0.085 0.000 1.334 51 G CA -0.666 44.400 45.100 -0.056 0.000 0.934 51 G HN 0.551 nan 8.290 nan 0.000 0.476 52 D N -1.229 119.146 120.400 -0.042 0.000 2.803 52 D HA 0.726 5.364 4.640 -0.004 0.000 0.218 52 D C 0.119 176.417 176.300 -0.004 0.000 1.245 52 D CA -0.100 53.879 54.000 -0.036 0.000 0.821 52 D CB 1.412 42.199 40.800 -0.022 0.000 1.626 52 D HN 1.113 nan 8.370 nan 0.000 0.487 53 G N -0.909 107.900 108.800 0.016 0.000 2.348 53 G HA2 0.526 4.483 3.960 -0.004 0.000 0.296 53 G HA3 0.526 4.483 3.960 -0.004 0.000 0.296 53 G C -1.930 173.020 174.900 0.084 0.000 1.258 53 G CA -0.587 44.545 45.100 0.055 0.000 0.868 53 G HN 0.722 nan 8.290 nan 0.000 0.488 54 V N 0.717 120.708 119.914 0.129 0.000 2.531 54 V HA 0.581 4.699 4.120 -0.004 0.000 0.301 54 V C -0.040 176.079 176.094 0.041 0.000 1.034 54 V CA -0.760 61.592 62.300 0.087 0.000 0.865 54 V CB 1.389 33.278 31.823 0.109 0.000 0.995 54 V HN 0.916 nan 8.190 nan 0.000 0.424 55 L N 3.602 124.816 121.223 -0.015 0.000 2.456 55 L HA 0.434 4.772 4.340 -0.004 0.000 0.272 55 L C 0.063 176.903 176.870 -0.051 0.000 1.189 55 L CA 0.900 55.718 54.840 -0.038 0.000 0.846 55 L CB 0.407 42.427 42.059 -0.065 0.000 1.111 55 L HN 0.909 nan 8.230 nan 0.000 0.475 56 E N 4.263 124.431 120.200 -0.055 0.000 2.302 56 E HA 0.395 4.743 4.350 -0.004 0.000 0.263 56 E C -1.507 175.009 176.600 -0.140 0.000 0.897 56 E CA -0.672 55.682 56.400 -0.077 0.000 0.809 56 E CB 0.924 30.604 29.700 -0.032 0.000 1.270 56 E HN 0.606 nan 8.360 nan 0.000 0.410 57 I N 4.836 125.306 120.570 -0.167 0.000 2.365 57 I HA 0.232 4.400 4.170 -0.004 0.000 0.291 57 I C 0.386 176.315 176.117 -0.312 0.000 1.004 57 I CA -0.195 60.958 61.300 -0.246 0.000 1.311 57 I CB 0.652 38.540 38.000 -0.187 0.000 1.401 57 I HN 0.455 nan 8.210 nan 0.000 0.491 58 L N 4.004 124.898 121.223 -0.549 0.000 2.744 58 L HA 0.286 4.624 4.340 -0.004 0.000 0.218 58 L C 1.607 178.110 176.870 -0.611 0.000 1.190 58 L CA -0.394 54.022 54.840 -0.707 0.000 0.869 58 L CB 0.158 41.369 42.059 -1.413 0.000 1.652 58 L HN 0.629 nan 8.230 nan 0.000 0.519 59 Q N -0.259 119.239 119.800 -0.504 0.000 2.049 59 Q HA -0.152 4.186 4.340 -0.004 0.000 0.198 59 Q C 1.220 177.166 176.000 -0.091 0.000 0.971 59 Q CA 1.477 57.167 55.803 -0.189 0.000 0.833 59 Q CB 0.235 28.953 28.738 -0.033 0.000 0.896 59 Q HN 0.582 nan 8.270 nan 0.000 0.434 60 D N -1.462 118.975 120.400 0.060 0.000 2.348 60 D HA 0.029 4.666 4.640 -0.004 0.000 0.216 60 D C 0.985 177.372 176.300 0.146 0.000 0.970 60 D CA 1.149 55.307 54.000 0.262 0.000 0.889 60 D CB 0.405 41.549 40.800 0.574 0.000 0.912 60 D HN 0.511 nan 8.370 nan 0.000 0.524 61 G N 0.156 108.907 108.800 -0.081 0.000 2.284 61 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.201 61 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.201 61 G C 0.300 175.140 174.900 -0.100 0.000 0.998 61 G CA -0.224 44.831 45.100 -0.074 0.000 0.651 61 G HN 0.354 nan 8.290 nan 0.000 0.489 62 F N 1.522 121.431 119.950 -0.068 0.000 2.538 62 F HA 0.642 5.167 4.527 -0.004 0.000 0.371 62 F C 0.643 176.215 175.800 -0.380 0.000 1.087 62 F CA -0.459 57.454 58.000 -0.145 0.000 1.250 62 F CB 0.950 39.915 39.000 -0.059 0.000 1.110 62 F HN 0.398 nan 8.300 nan 0.000 0.570 63 G N 3.093 111.562 108.800 -0.551 0.000 2.659 63 G HA2 0.688 4.646 3.960 -0.004 0.000 0.296 63 G HA3 0.688 4.646 3.960 -0.004 0.000 0.296 63 G C -2.004 172.402 174.900 -0.823 0.000 1.369 63 G CA -1.007 43.689 45.100 -0.673 0.000 0.937 63 G HN 0.605 nan 8.290 nan 0.000 0.485 64 F N -0.793 119.173 119.950 0.027 0.000 2.620 64 F HA 0.643 5.168 4.527 -0.004 0.000 0.320 64 F C 0.112 175.907 175.800 -0.008 0.000 1.069 64 F CA -1.112 56.900 58.000 0.019 0.000 0.953 64 F CB 1.719 40.743 39.000 0.040 0.000 1.322 64 F HN 0.206 nan 8.300 nan 0.000 0.479 65 L N 2.525 123.861 121.223 0.189 0.000 2.375 65 L HA 0.585 4.922 4.340 -0.004 0.000 0.271 65 L C 0.011 176.947 176.870 0.111 0.000 1.107 65 L CA -0.772 54.135 54.840 0.111 0.000 0.806 65 L CB 0.693 42.791 42.059 0.064 0.000 1.146 65 L HN 0.509 nan 8.230 nan 0.000 0.447 66 R N 0.983 121.556 120.500 0.123 0.000 2.832 66 R HA 0.474 4.812 4.340 -0.004 0.000 0.271 66 R C -0.524 175.762 176.300 -0.023 0.000 0.996 66 R CA -0.736 55.409 56.100 0.075 0.000 0.977 66 R CB 1.990 32.379 30.300 0.149 0.000 1.168 66 R HN 0.648 nan 8.270 nan 0.000 0.482 67 S N -0.060 115.553 115.700 -0.144 0.000 2.610 67 S HA 0.321 4.789 4.470 -0.004 0.000 0.273 67 S C 1.092 175.355 174.600 -0.561 0.000 1.274 67 S CA 0.039 58.092 58.200 -0.245 0.000 1.023 67 S CB 1.488 64.592 63.200 -0.161 0.000 0.962 67 S HN 0.646 nan 8.310 nan 0.000 0.523 68 A N 2.754 125.232 122.820 -0.569 0.000 1.929 68 A HA -0.008 4.310 4.320 -0.004 0.000 0.216 68 A C 1.627 178.956 177.584 -0.426 0.000 1.176 68 A CA 1.754 53.344 52.037 -0.744 0.000 0.628 68 A CB -1.105 17.680 19.000 -0.357 0.000 0.816 68 A HN 1.010 nan 8.150 nan 0.000 0.444 69 D N -0.371 119.872 120.400 -0.261 0.000 2.264 69 D HA -0.078 4.559 4.640 -0.004 0.000 0.208 69 D C 1.428 177.629 176.300 -0.165 0.000 0.966 69 D CA 1.435 55.334 54.000 -0.168 0.000 0.864 69 D CB -0.425 40.306 40.800 -0.116 0.000 0.933 69 D HN 0.280 nan 8.370 nan 0.000 0.499 70 S N -0.649 114.929 115.700 -0.204 0.000 2.607 70 S HA -0.009 4.458 4.470 -0.004 0.000 0.224 70 S C 0.926 175.442 174.600 -0.140 0.000 0.969 70 S CA 0.534 58.642 58.200 -0.153 0.000 0.927 70 S CB -0.356 62.761 63.200 -0.138 0.000 0.772 70 S HN 0.446 nan 8.310 nan 0.000 0.533 71 S N 0.487 116.077 115.700 -0.182 0.000 3.561 71 S HA -0.311 4.157 4.470 -0.004 0.000 0.318 71 S C 0.104 174.758 174.600 0.090 0.000 1.181 71 S CA 0.857 59.025 58.200 -0.054 0.000 0.916 71 S CB -2.148 61.024 63.200 -0.046 0.000 0.966 71 S HN 0.658 nan 8.310 nan 0.000 0.550 72 Y N -3.777 116.487 120.300 -0.059 0.000 4.177 72 Y HA -0.213 4.335 4.550 -0.003 0.000 0.227 72 Y C 0.393 176.260 175.900 -0.054 0.000 1.154 72 Y CA 0.721 58.790 58.100 -0.052 0.000 1.887 72 Y CB -1.989 36.439 38.460 -0.053 0.000 1.594 72 Y HN 0.623 nan 8.280 nan 0.000 0.668 73 L N 0.702 121.940 121.223 0.025 0.000 2.456 73 L HA 0.795 5.133 4.340 -0.004 0.000 0.257 73 L C 0.860 177.721 176.870 -0.015 0.000 1.162 73 L CA -0.151 54.688 54.840 -0.003 0.000 0.808 73 L CB 0.697 42.733 42.059 -0.037 0.000 1.136 73 L HN 0.182 nan 8.230 nan 0.000 0.466 74 A N 1.787 124.597 122.820 -0.018 0.000 2.540 74 A HA 0.494 4.812 4.320 -0.004 0.000 0.239 74 A C 0.284 177.810 177.584 -0.097 0.000 1.061 74 A CA 0.559 52.565 52.037 -0.051 0.000 0.758 74 A CB -0.958 18.015 19.000 -0.045 0.000 0.991 74 A HN 1.031 nan 8.150 nan 0.000 0.502 75 G N 1.438 110.144 108.800 -0.157 0.000 2.612 75 G HA2 0.570 4.528 3.960 -0.004 0.000 0.298 75 G HA3 0.570 4.528 3.960 -0.004 0.000 0.298 75 G C -2.338 172.412 174.900 -0.250 0.000 1.336 75 G CA -1.150 43.858 45.100 -0.153 0.000 0.953 75 G HN 0.321 nan 8.290 nan 0.000 0.482 76 P HA -0.003 nan 4.420 nan 0.000 0.222 76 P C 0.933 178.209 177.300 -0.040 0.000 1.147 76 P CA 0.799 63.863 63.100 -0.061 0.000 0.790 76 P CB 0.481 32.214 31.700 0.055 0.000 0.780 77 D N -1.017 119.355 120.400 -0.048 0.000 2.289 77 D HA -0.033 4.605 4.640 -0.004 0.000 0.207 77 D C 0.111 176.417 176.300 0.011 0.000 0.966 77 D CA 0.636 54.657 54.000 0.036 0.000 0.868 77 D CB -0.151 40.664 40.800 0.025 0.000 0.943 77 D HN 0.169 nan 8.370 nan 0.000 0.514 78 D N 0.495 120.818 120.400 -0.129 0.000 2.419 78 D HA 0.087 4.724 4.640 -0.004 0.000 0.236 78 D C 0.535 176.806 176.300 -0.049 0.000 1.165 78 D CA 0.422 54.362 54.000 -0.100 0.000 0.882 78 D CB 1.204 41.904 40.800 -0.167 0.000 1.201 78 D HN 0.099 nan 8.370 nan 0.000 0.443 79 I N 1.401 122.036 120.570 0.108 0.000 2.474 79 I HA 0.139 4.307 4.170 -0.004 0.000 0.294 79 I C -0.167 176.210 176.117 0.434 0.000 1.005 79 I CA -1.280 60.159 61.300 0.232 0.000 1.113 79 I CB 1.252 39.369 38.000 0.194 0.000 1.289 79 I HN 0.287 nan 8.210 nan 0.000 0.436 80 Y N 7.243 127.818 120.300 0.458 0.000 2.480 80 Y HA 0.373 4.921 4.550 -0.004 0.000 0.338 80 Y C -0.790 175.293 175.900 0.304 0.000 1.220 80 Y CA -0.198 58.346 58.100 0.739 0.000 1.430 80 Y CB 0.738 39.563 38.460 0.608 0.000 1.311 80 Y HN 0.239 nan 8.280 nan 0.000 0.575 81 V N 6.225 125.720 119.914 -0.699 0.000 2.447 81 V HA 0.202 4.320 4.120 -0.004 0.000 0.292 81 V C -0.183 175.370 176.094 -0.901 0.000 1.021 81 V CA -0.957 60.897 62.300 -0.744 0.000 0.850 81 V CB 1.075 32.705 31.823 -0.321 0.000 1.005 81 V HN 0.925 nan 8.190 nan 0.000 0.426 82 S N 6.168 121.341 115.700 -0.878 0.000 2.558 82 S HA 0.179 4.647 4.470 -0.004 0.000 0.288 82 S C -1.191 173.371 174.600 -0.063 0.000 1.318 82 S CA -0.448 57.618 58.200 -0.223 0.000 1.056 82 S CB 1.135 64.359 63.200 0.039 0.000 0.853 82 S HN 0.598 nan 8.310 nan 0.000 0.505 83 P HA -0.090 nan 4.420 nan 0.000 0.219 83 P C 1.614 178.936 177.300 0.036 0.000 1.146 83 P CA 1.315 64.435 63.100 0.034 0.000 0.808 83 P CB -0.122 31.624 31.700 0.076 0.000 0.779 84 S N -0.693 115.039 115.700 0.054 0.000 2.406 84 S HA -0.183 4.285 4.470 -0.004 0.000 0.228 84 S C 1.937 176.557 174.600 0.033 0.000 1.020 84 S CA 0.843 59.067 58.200 0.039 0.000 0.965 84 S CB -1.129 62.101 63.200 0.050 0.000 0.798 84 S HN 0.215 nan 8.310 nan 0.000 0.488 85 Q N 0.479 120.316 119.800 0.061 0.000 2.230 85 Q HA 0.158 4.495 4.340 -0.004 0.000 0.202 85 Q C 2.137 178.275 176.000 0.230 0.000 0.963 85 Q CA 1.169 57.070 55.803 0.164 0.000 0.866 85 Q CB -0.339 28.488 28.738 0.148 0.000 0.931 85 Q HN 0.621 nan 8.270 nan 0.000 0.452 86 I N 1.295 121.923 120.570 0.096 0.000 2.286 86 I HA -0.248 3.920 4.170 -0.004 0.000 0.245 86 I C 2.548 178.713 176.117 0.080 0.000 1.104 86 I CA 1.095 62.446 61.300 0.085 0.000 1.397 86 I CB -0.319 37.682 38.000 0.003 0.000 1.072 86 I HN 0.231 nan 8.210 nan 0.000 0.417 87 R N 0.765 121.285 120.500 0.033 0.000 2.115 87 R HA -0.052 4.286 4.340 -0.004 0.000 0.226 87 R C 2.189 178.461 176.300 -0.048 0.000 1.100 87 R CA 0.493 56.592 56.100 -0.000 0.000 0.980 87 R CB -0.478 29.816 30.300 -0.010 0.000 0.875 87 R HN 0.230 nan 8.270 nan 0.000 0.445 88 R N 0.941 121.374 120.500 -0.112 0.000 2.080 88 R HA -0.092 4.246 4.340 -0.004 0.000 0.236 88 R C 1.780 177.822 176.300 -0.430 0.000 1.137 88 R CA 1.574 57.455 56.100 -0.366 0.000 0.943 88 R CB -0.529 29.372 30.300 -0.666 0.000 0.846 88 R HN 0.345 nan 8.270 nan 0.000 0.431 89 F N 0.158 120.099 119.950 -0.016 0.000 2.727 89 F HA 0.219 4.743 4.527 -0.004 0.000 0.302 89 F C 0.137 175.930 175.800 -0.011 0.000 1.097 89 F CA -0.349 57.643 58.000 -0.012 0.000 1.330 89 F CB -0.522 38.469 39.000 -0.013 0.000 1.084 89 F HN 0.118 nan 8.300 nan 0.000 0.578 90 N N 0.358 119.129 118.700 0.119 0.000 2.735 90 N HA -0.196 4.541 4.740 -0.004 0.000 0.248 90 N C -0.740 174.816 175.510 0.077 0.000 1.083 90 N CA -0.349 52.743 53.050 0.070 0.000 0.703 90 N CB -1.687 36.829 38.487 0.048 0.000 1.005 90 N HN 0.096 nan 8.380 nan 0.000 0.550 91 L N 0.458 121.737 121.223 0.093 0.000 2.473 91 L HA 0.285 4.623 4.340 -0.004 0.000 0.268 91 L C 1.098 177.974 176.870 0.011 0.000 1.215 91 L CA 0.928 55.798 54.840 0.051 0.000 0.823 91 L CB 0.295 42.370 42.059 0.027 0.000 1.099 91 L HN 0.184 nan 8.230 nan 0.000 0.483 92 R N -0.610 119.886 120.500 -0.008 0.000 2.725 92 R HA 0.336 4.673 4.340 -0.004 0.000 0.277 92 R C -0.792 175.475 176.300 -0.054 0.000 0.987 92 R CA -0.835 55.248 56.100 -0.027 0.000 0.901 92 R CB 2.108 32.398 30.300 -0.017 0.000 1.207 92 R HN 0.658 nan 8.270 nan 0.000 0.463 93 T N 0.063 114.576 114.554 -0.069 0.000 2.933 93 T HA 0.195 4.543 4.350 -0.004 0.000 0.306 93 T C 1.100 175.736 174.700 -0.106 0.000 1.045 93 T CA 2.114 64.162 62.100 -0.088 0.000 1.143 93 T CB 0.185 68.999 68.868 -0.089 0.000 1.003 93 T HN 0.817 nan 8.240 nan 0.000 0.540 94 G N 3.884 112.612 108.800 -0.119 0.000 2.141 94 G HA2 -0.163 3.795 3.960 -0.004 0.000 0.231 94 G HA3 -0.163 3.795 3.960 -0.004 0.000 0.231 94 G C -0.443 174.376 174.900 -0.136 0.000 0.984 94 G CA -0.018 44.989 45.100 -0.156 0.000 0.660 94 G HN 0.764 nan 8.290 nan 0.000 0.525 95 D N 1.677 122.020 120.400 -0.095 0.000 2.313 95 D HA 0.511 5.149 4.640 -0.004 0.000 0.239 95 D C 0.738 177.009 176.300 -0.049 0.000 1.142 95 D CA 0.174 54.128 54.000 -0.076 0.000 0.847 95 D CB 1.130 41.904 40.800 -0.044 0.000 1.082 95 D HN 0.082 nan 8.370 nan 0.000 0.480 96 T N 2.250 116.784 114.554 -0.034 0.000 2.940 96 T HA 0.239 4.587 4.350 -0.004 0.000 0.309 96 T C 0.335 175.048 174.700 0.022 0.000 1.056 96 T CA 0.169 62.294 62.100 0.041 0.000 1.137 96 T CB 0.299 69.266 68.868 0.166 0.000 0.976 96 T HN 0.150 nan 8.240 nan 0.000 0.547 97 I N 2.412 122.978 120.570 -0.006 0.000 2.647 97 I HA 0.441 4.609 4.170 -0.004 0.000 0.295 97 I C -0.219 175.839 176.117 -0.098 0.000 1.078 97 I CA -0.302 60.952 61.300 -0.078 0.000 1.048 97 I CB 2.371 40.297 38.000 -0.124 0.000 1.239 97 I HN 0.735 nan 8.210 nan 0.000 0.421 98 S N 3.248 118.853 115.700 -0.159 0.000 2.536 98 S HA 1.021 5.489 4.470 -0.004 0.000 0.287 98 S C -0.538 173.842 174.600 -0.367 0.000 1.101 98 S CA -0.470 57.590 58.200 -0.234 0.000 0.950 98 S CB 2.067 65.155 63.200 -0.186 0.000 1.056 98 S HN 1.168 nan 8.310 nan 0.000 0.481 99 G N 1.388 109.862 108.800 -0.542 0.000 2.356 99 G HA2 0.408 4.366 3.960 -0.004 0.000 0.294 99 G HA3 0.408 4.366 3.960 -0.004 0.000 0.294 99 G C -1.877 172.648 174.900 -0.625 0.000 1.423 99 G CA -1.085 43.665 45.100 -0.583 0.000 0.806 99 G HN 0.748 nan 8.290 nan 0.000 0.527 100 K N -0.068 120.100 120.400 -0.386 0.000 2.382 100 K HA 0.491 4.809 4.320 -0.004 0.000 0.275 100 K C 0.192 176.759 176.600 -0.055 0.000 1.009 100 K CA 0.259 56.466 56.287 -0.133 0.000 0.970 100 K CB 0.829 33.340 32.500 0.018 0.000 0.934 100 K HN 0.568 nan 8.250 nan 0.000 0.479 101 I N -1.093 119.484 120.570 0.011 0.000 2.969 101 I HA 0.645 4.813 4.170 -0.004 0.000 0.307 101 I C -1.188 174.978 176.117 0.082 0.000 1.149 101 I CA -1.455 59.873 61.300 0.047 0.000 1.008 101 I CB 2.282 40.291 38.000 0.016 0.000 1.232 101 I HN 0.461 nan 8.210 nan 0.000 0.435 102 R N 2.400 122.992 120.500 0.155 0.000 2.771 102 R HA 0.794 5.132 4.340 -0.004 0.000 0.274 102 R C -3.258 173.265 176.300 0.371 0.000 0.987 102 R CA -2.186 54.029 56.100 0.192 0.000 0.908 102 R CB 0.234 30.636 30.300 0.169 0.000 1.213 102 R HN 0.296 nan 8.270 nan 0.000 0.468 103 P HA 0.185 nan 4.420 nan 0.000 0.269 103 P C -2.374 175.150 177.300 0.373 0.000 1.215 103 P CA -0.928 62.618 63.100 0.743 0.000 0.780 103 P CB 0.030 32.117 31.700 0.644 0.000 0.898 104 P HA 0.092 nan 4.420 nan 0.000 0.275 104 P C -0.467 176.869 177.300 0.060 0.000 1.228 104 P CA -0.097 63.023 63.100 0.033 0.000 0.786 104 P CB 0.429 32.018 31.700 -0.184 0.000 0.927 105 K N 1.502 121.924 120.400 0.037 0.000 2.230 105 K HA 0.127 4.445 4.320 -0.004 0.000 0.253 105 K C 0.491 177.093 176.600 0.003 0.000 1.008 105 K CA -0.339 55.967 56.287 0.031 0.000 0.910 105 K CB 0.183 32.696 32.500 0.021 0.000 0.994 105 K HN 0.503 nan 8.250 nan 0.000 0.495 106 E N -0.506 119.699 120.200 0.007 0.000 2.481 106 E HA 0.051 4.398 4.350 -0.004 0.000 0.263 106 E C 0.709 177.286 176.600 -0.038 0.000 0.992 106 E CA 1.261 57.657 56.400 -0.008 0.000 0.938 106 E CB 0.073 29.772 29.700 -0.002 0.000 0.933 106 E HN 0.729 nan 8.360 nan 0.000 0.453 107 G N 2.982 111.746 108.800 -0.060 0.000 2.176 107 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.253 107 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.253 107 G C -0.160 174.659 174.900 -0.134 0.000 0.979 107 G CA 0.212 45.260 45.100 -0.087 0.000 0.641 107 G HN 0.541 nan 8.290 nan 0.000 0.530 108 E N -0.577 119.527 120.200 -0.161 0.000 2.191 108 E HA 0.555 4.903 4.350 -0.004 0.000 0.274 108 E C 1.096 177.453 176.600 -0.405 0.000 0.948 108 E CA -0.983 55.275 56.400 -0.238 0.000 0.802 108 E CB 1.251 30.842 29.700 -0.182 0.000 1.137 108 E HN 0.202 nan 8.360 nan 0.000 0.397 109 R N 1.391 121.533 120.500 -0.597 0.000 2.080 109 R HA 0.032 4.370 4.340 -0.004 0.000 0.222 109 R C 0.066 175.588 176.300 -1.296 0.000 1.107 109 R CA 1.109 56.576 56.100 -1.055 0.000 0.980 109 R CB 0.211 29.601 30.300 -1.518 0.000 0.879 109 R HN 0.470 nan 8.270 nan 0.000 0.439 110 Y N -1.828 118.191 120.300 -0.468 0.000 2.638 110 Y HA 0.357 4.905 4.550 -0.004 0.000 0.339 110 Y C -0.169 175.445 175.900 -0.476 0.000 1.084 110 Y CA -1.704 56.043 58.100 -0.588 0.000 1.068 110 Y CB 0.449 38.697 38.460 -0.353 0.000 1.294 110 Y HN -0.277 nan 8.280 nan 0.000 0.480 111 F N 0.787 120.808 119.950 0.118 0.000 2.406 111 F HA 0.591 5.116 4.527 -0.004 0.000 0.327 111 F C 0.419 176.341 175.800 0.203 0.000 1.153 111 F CA -0.578 57.498 58.000 0.126 0.000 1.218 111 F CB 0.480 39.545 39.000 0.110 0.000 1.215 111 F HN 0.479 nan 8.300 nan 0.000 0.570 112 A N 2.196 125.267 122.820 0.418 0.000 2.343 112 A HA 0.667 4.985 4.320 -0.004 0.000 0.308 112 A C -1.039 176.715 177.584 0.283 0.000 1.092 112 A CA -0.899 51.398 52.037 0.434 0.000 0.751 112 A CB 0.771 20.100 19.000 0.548 0.000 1.203 112 A HN 0.798 nan 8.150 nan 0.000 0.452 113 L N 2.132 123.462 121.223 0.178 0.000 2.499 113 L HA 0.230 4.568 4.340 -0.004 0.000 0.273 113 L C 0.330 177.245 176.870 0.076 0.000 1.195 113 L CA -0.013 54.871 54.840 0.074 0.000 0.882 113 L CB -0.191 41.856 42.059 -0.019 0.000 1.133 113 L HN 0.504 nan 8.230 nan 0.000 0.483 114 L N 2.369 123.635 121.223 0.071 0.000 2.044 114 L HA 0.170 4.507 4.340 -0.004 0.000 0.205 114 L C 1.136 178.043 176.870 0.062 0.000 1.075 114 L CA 1.466 56.355 54.840 0.081 0.000 0.747 114 L CB -1.347 40.761 42.059 0.082 0.000 0.903 114 L HN 1.017 nan 8.230 nan 0.000 0.435 115 K N -0.970 119.442 120.400 0.019 0.000 2.546 115 K HA 0.409 4.727 4.320 -0.004 0.000 0.264 115 K C -1.620 174.926 176.600 -0.090 0.000 0.937 115 K CA -0.535 55.767 56.287 0.024 0.000 0.833 115 K CB 2.698 35.231 32.500 0.056 0.000 1.378 115 K HN -0.261 nan 8.250 nan 0.000 0.432 116 V N 4.090 123.912 119.914 -0.153 0.000 2.432 116 V HA 0.120 4.238 4.120 -0.004 0.000 0.275 116 V C 0.426 176.385 176.094 -0.225 0.000 1.043 116 V CA -0.587 61.505 62.300 -0.346 0.000 0.925 116 V CB 1.124 32.468 31.823 -0.798 0.000 0.985 116 V HN 0.787 nan 8.190 nan 0.000 0.466 117 N N 2.960 121.530 118.700 -0.216 0.000 2.305 117 N HA 0.038 4.776 4.740 -0.004 0.000 0.179 117 N C 0.498 175.957 175.510 -0.085 0.000 1.019 117 N CA 0.487 53.469 53.050 -0.113 0.000 0.869 117 N CB 0.402 38.817 38.487 -0.119 0.000 1.000 117 N HN 0.814 nan 8.380 nan 0.000 0.431 118 E N 0.452 120.574 120.200 -0.129 0.000 2.294 118 E HA 0.288 4.636 4.350 -0.004 0.000 0.272 118 E C -1.854 174.707 176.600 -0.065 0.000 0.896 118 E CA -0.361 56.004 56.400 -0.058 0.000 0.802 118 E CB 2.123 31.811 29.700 -0.021 0.000 1.267 118 E HN -0.191 nan 8.360 nan 0.000 0.406 119 V N 5.385 125.282 119.914 -0.029 0.000 2.398 119 V HA 0.329 4.447 4.120 -0.004 0.000 0.286 119 V C -0.694 175.488 176.094 0.147 0.000 1.026 119 V CA -0.244 62.053 62.300 -0.005 0.000 0.868 119 V CB 0.975 32.758 31.823 -0.067 0.000 0.982 119 V HN 0.930 nan 8.190 nan 0.000 0.443 120 N N 5.982 124.779 118.700 0.162 0.000 2.738 120 N HA -0.239 4.499 4.740 -0.004 0.000 0.249 120 N C 0.089 175.829 175.510 0.384 0.000 1.047 120 N CA 1.452 54.589 53.050 0.146 0.000 0.707 120 N CB -1.951 36.541 38.487 0.009 0.000 0.937 120 N HN 0.925 nan 8.380 nan 0.000 0.545 121 F N -3.430 116.536 119.950 0.027 0.000 3.074 121 F HA -0.328 4.197 4.527 -0.003 0.000 0.289 121 F C 0.650 176.513 175.800 0.104 0.000 0.863 121 F CA 0.799 58.833 58.000 0.057 0.000 1.121 121 F CB -0.765 38.267 39.000 0.054 0.000 1.169 121 F HN 0.276 nan 8.300 nan 0.000 0.570 122 D N -0.463 120.092 120.400 0.259 0.000 2.692 122 D HA 0.386 5.024 4.640 -0.004 0.000 0.303 122 D C -0.856 175.500 176.300 0.094 0.000 1.278 122 D CA -0.630 53.470 54.000 0.168 0.000 0.852 122 D CB 1.375 42.272 40.800 0.162 0.000 1.375 122 D HN -0.202 nan 8.370 nan 0.000 0.453 123 K N 0.826 121.269 120.400 0.070 0.000 2.095 123 K HA 0.379 4.697 4.320 -0.004 0.000 0.252 123 K C -1.713 174.937 176.600 0.082 0.000 0.977 123 K CA -1.561 54.766 56.287 0.066 0.000 0.900 123 K CB 1.165 33.702 32.500 0.062 0.000 1.060 123 K HN 0.192 nan 8.250 nan 0.000 0.449 124 P HA -0.119 nan 4.420 nan 0.000 0.217 124 P C 0.511 177.882 177.300 0.119 0.000 1.150 124 P CA 1.405 64.630 63.100 0.207 0.000 0.832 124 P CB 0.405 32.368 31.700 0.440 0.000 0.787 125 E N 0.256 120.509 120.200 0.087 0.000 2.085 125 E HA -0.193 4.155 4.350 -0.004 0.000 0.194 125 E C 1.973 178.589 176.600 0.026 0.000 0.994 125 E CA 1.500 57.928 56.400 0.047 0.000 0.801 125 E CB -0.919 28.804 29.700 0.039 0.000 0.743 125 E HN 0.339 nan 8.360 nan 0.000 0.453 126 N N 0.204 118.916 118.700 0.021 0.000 2.120 126 N HA -0.109 4.629 4.740 -0.004 0.000 0.188 126 N C 0.779 176.266 175.510 -0.039 0.000 1.024 126 N CA 1.330 54.373 53.050 -0.012 0.000 0.852 126 N CB -0.085 38.390 38.487 -0.021 0.000 1.003 126 N HN 0.133 nan 8.380 nan 0.000 0.424 127 A N 0.225 123.029 122.820 -0.027 0.000 2.728 127 A HA 0.208 4.526 4.320 -0.004 0.000 0.258 127 A C 1.346 178.934 177.584 0.007 0.000 1.454 127 A CA -0.056 51.962 52.037 -0.031 0.000 1.146 127 A CB -0.270 18.729 19.000 -0.002 0.000 0.985 127 A HN 0.204 nan 8.150 nan 0.000 0.603 128 R N -0.526 119.975 120.500 0.002 0.000 2.105 128 R HA 0.113 4.451 4.340 -0.004 0.000 0.214 128 R C 0.268 176.569 176.300 0.001 0.000 1.091 128 R CA 0.625 56.729 56.100 0.008 0.000 1.007 128 R CB 0.202 30.506 30.300 0.007 0.000 0.912 128 R HN 0.406 nan 8.270 nan 0.000 0.450 129 N N 0.347 119.043 118.700 -0.007 0.000 2.307 129 N HA 0.072 4.810 4.740 -0.004 0.000 0.248 129 N C -1.081 174.423 175.510 -0.011 0.000 1.322 129 N CA -0.079 52.968 53.050 -0.006 0.000 0.861 129 N CB 1.009 39.492 38.487 -0.006 0.000 1.303 129 N HN -0.049 nan 8.380 nan 0.000 0.498 130 K N 0.896 121.284 120.400 -0.019 0.000 2.382 130 K HA 0.209 4.527 4.320 -0.004 0.000 0.275 130 K C 0.354 176.951 176.600 -0.005 0.000 1.009 130 K CA -0.265 56.008 56.287 -0.023 0.000 0.970 130 K CB 1.027 33.496 32.500 -0.051 0.000 0.934 130 K HN 0.108 nan 8.250 nan 0.000 0.479 131 I N 5.554 126.121 120.570 -0.005 0.000 2.821 131 I HA -0.147 4.021 4.170 -0.004 0.000 0.294 131 I C -0.076 176.052 176.117 0.019 0.000 1.210 131 I CA -0.192 61.107 61.300 -0.002 0.000 1.430 131 I CB 0.319 38.309 38.000 -0.016 0.000 1.356 131 I HN 0.467 nan 8.210 nan 0.000 0.563 132 L N 8.347 129.586 121.223 0.026 0.000 2.483 132 L HA -0.107 4.231 4.340 -0.004 0.000 0.276 132 L C 0.983 177.905 176.870 0.087 0.000 1.213 132 L CA 0.632 55.513 54.840 0.068 0.000 0.843 132 L CB -0.236 41.859 42.059 0.060 0.000 1.107 132 L HN 0.690 nan 8.230 nan 0.000 0.487 133 F N 2.173 122.124 119.950 0.002 0.000 2.120 133 F HA -0.261 4.263 4.527 -0.005 0.000 0.300 133 F C 1.948 177.745 175.800 -0.005 0.000 1.095 133 F CA 1.836 59.835 58.000 -0.002 0.000 1.249 133 F CB 0.234 39.233 39.000 -0.002 0.000 0.995 133 F HN 0.649 nan 8.300 nan 0.000 0.480 134 E N 0.365 120.626 120.200 0.101 0.000 2.153 134 E HA -0.178 4.170 4.350 -0.004 0.000 0.194 134 E C 1.644 178.171 176.600 -0.121 0.000 0.988 134 E CA 1.567 57.959 56.400 -0.013 0.000 0.811 134 E CB -0.389 29.373 29.700 0.104 0.000 0.746 134 E HN 0.510 nan 8.360 nan 0.000 0.466 135 N N 0.131 118.780 118.700 -0.085 0.000 2.290 135 N HA 0.039 4.777 4.740 -0.004 0.000 0.179 135 N C -0.244 175.199 175.510 -0.112 0.000 1.016 135 N CA 0.161 53.166 53.050 -0.076 0.000 0.871 135 N CB -0.416 38.050 38.487 -0.035 0.000 0.987 135 N HN 0.101 nan 8.380 nan 0.000 0.431 136 L N 0.866 122.001 121.223 -0.147 0.000 2.559 136 L HA 0.116 4.453 4.340 -0.004 0.000 0.282 136 L C 0.514 177.293 176.870 -0.152 0.000 1.232 136 L CA -0.653 54.104 54.840 -0.139 0.000 0.885 136 L CB -1.237 40.733 42.059 -0.149 0.000 1.131 136 L HN 0.078 nan 8.230 nan 0.000 0.498 137 T N 1.429 115.919 114.554 -0.105 0.000 2.853 137 T HA 0.471 4.819 4.350 -0.004 0.000 0.298 137 T C -2.260 172.375 174.700 -0.109 0.000 0.978 137 T CA -1.218 60.825 62.100 -0.096 0.000 1.152 137 T CB 0.243 69.072 68.868 -0.065 0.000 0.914 137 T HN 0.642 nan 8.240 nan 0.000 0.539 138 P HA 0.637 nan 4.420 nan 0.000 0.282 138 P C -0.740 176.495 177.300 -0.108 0.000 1.249 138 P CA -0.731 62.296 63.100 -0.122 0.000 0.806 138 P CB 0.857 32.477 31.700 -0.133 0.000 0.984 139 L N 0.905 122.066 121.223 -0.104 0.000 2.491 139 L HA 0.416 4.754 4.340 -0.004 0.000 0.254 139 L C -0.031 176.777 176.870 -0.104 0.000 1.048 139 L CA -1.025 53.759 54.840 -0.093 0.000 0.855 139 L CB 1.500 43.542 42.059 -0.029 0.000 1.466 139 L HN 0.390 nan 8.230 nan 0.000 0.409 140 H N 0.616 119.679 119.070 -0.011 0.000 2.964 140 H HA 0.258 4.812 4.556 -0.004 0.000 0.328 140 H C 0.349 175.672 175.328 -0.009 0.000 1.030 140 H CA 0.373 56.417 56.048 -0.005 0.000 1.445 140 H CB 0.883 30.645 29.762 0.001 0.000 1.449 140 H HN 0.657 nan 8.280 nan 0.000 0.581 141 A N 3.240 126.127 122.820 0.112 0.000 2.580 141 A HA -0.148 4.170 4.320 -0.004 0.000 0.244 141 A C 1.199 178.811 177.584 0.047 0.000 1.045 141 A CA 0.352 52.420 52.037 0.051 0.000 0.761 141 A CB -0.157 18.862 19.000 0.033 0.000 0.962 141 A HN 0.962 nan 8.150 nan 0.000 0.512 142 N N 0.391 119.106 118.700 0.025 0.000 2.250 142 N HA 0.038 4.776 4.740 -0.004 0.000 0.190 142 N C 0.330 175.843 175.510 0.005 0.000 1.116 142 N CA 0.687 53.749 53.050 0.019 0.000 0.881 142 N CB 0.282 38.779 38.487 0.018 0.000 1.006 142 N HN 0.705 nan 8.380 nan 0.000 0.491 143 S N -0.565 115.131 115.700 -0.006 0.000 2.509 143 S HA 0.538 5.006 4.470 -0.004 0.000 0.297 143 S C -0.336 174.248 174.600 -0.026 0.000 1.118 143 S CA -0.889 57.302 58.200 -0.016 0.000 1.074 143 S CB 2.219 65.402 63.200 -0.027 0.000 1.038 143 S HN 0.198 nan 8.310 nan 0.000 0.498 144 R N 2.269 122.757 120.500 -0.021 0.000 2.346 144 R HA 0.623 4.961 4.340 -0.004 0.000 0.311 144 R C -1.215 175.065 176.300 -0.034 0.000 0.983 144 R CA -0.522 55.565 56.100 -0.020 0.000 0.880 144 R CB 0.491 30.789 30.300 -0.003 0.000 1.100 144 R HN 0.822 nan 8.270 nan 0.000 0.453 145 L N 4.324 125.511 121.223 -0.061 0.000 2.317 145 L HA 0.618 4.956 4.340 -0.004 0.000 0.281 145 L C 0.415 177.339 176.870 0.090 0.000 1.024 145 L CA -0.895 53.892 54.840 -0.088 0.000 0.810 145 L CB 1.900 43.816 42.059 -0.240 0.000 1.240 145 L HN 0.634 nan 8.230 nan 0.000 0.427 149 R N 1.253 121.780 120.500 0.044 0.000 2.943 149 R HA 0.561 4.899 4.340 -0.004 0.000 0.246 149 R C 0.890 177.231 176.300 0.069 0.000 1.201 149 R CA -0.436 55.719 56.100 0.091 0.000 1.056 149 R CB 1.490 31.889 30.300 0.164 0.000 1.243 149 R HN 0.710 nan 8.270 nan 0.000 0.498 150 G N 0.393 109.258 108.800 0.109 0.000 2.492 150 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.214 150 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.214 150 G C 1.036 175.974 174.900 0.063 0.000 1.147 150 G CA 0.383 45.525 45.100 0.069 0.000 0.809 150 G HN 0.671 nan 8.290 nan 0.000 0.533 151 N N 0.970 119.717 118.700 0.080 0.000 2.137 151 N HA 0.033 4.770 4.740 -0.004 0.000 0.190 151 N C 1.709 177.231 175.510 0.020 0.000 1.017 151 N CA 1.555 54.630 53.050 0.041 0.000 0.859 151 N CB -0.921 37.576 38.487 0.017 0.000 1.002 151 N HN 0.638 nan 8.380 nan 0.000 0.428 152 G N -1.385 107.426 108.800 0.017 0.000 2.221 152 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.265 152 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.265 152 G C -0.021 174.879 174.900 -0.001 0.000 1.041 152 G CA 0.527 45.630 45.100 0.004 0.000 0.807 152 G HN 0.586 nan 8.290 nan 0.000 0.502 153 S N -1.129 114.571 115.700 -0.001 0.000 2.632 153 S HA 0.541 5.009 4.470 -0.004 0.000 0.267 153 S C 1.861 176.459 174.600 -0.004 0.000 1.193 153 S CA 0.249 58.446 58.200 -0.005 0.000 1.003 153 S CB 0.753 63.945 63.200 -0.012 0.000 1.073 153 S HN 0.355 nan 8.310 nan 0.000 0.553 154 T N 2.520 117.072 114.554 -0.002 0.000 2.788 154 T HA -0.108 4.240 4.350 -0.004 0.000 0.268 154 T C 1.823 176.526 174.700 0.005 0.000 1.044 154 T CA 1.364 63.467 62.100 0.006 0.000 1.139 154 T CB -0.369 68.506 68.868 0.012 0.000 0.867 154 T HN 0.640 nan 8.240 nan 0.000 0.454 155 E N 1.595 121.791 120.200 -0.006 0.000 2.150 155 E HA -0.163 4.185 4.350 -0.004 0.000 0.193 155 E C 1.749 178.348 176.600 -0.002 0.000 0.985 155 E CA 0.977 57.371 56.400 -0.010 0.000 0.814 155 E CB -0.501 29.183 29.700 -0.026 0.000 0.752 155 E HN 0.372 nan 8.360 nan 0.000 0.466 156 D N 1.030 121.429 120.400 -0.000 0.000 2.219 156 D HA -0.056 4.582 4.640 -0.004 0.000 0.205 156 D C 2.112 178.414 176.300 0.003 0.000 0.970 156 D CA 0.432 54.436 54.000 0.006 0.000 0.851 156 D CB -0.098 40.706 40.800 0.007 0.000 0.943 156 D HN 0.162 nan 8.370 nan 0.000 0.488 157 L N -0.125 121.099 121.223 0.002 0.000 2.046 157 L HA -0.160 4.178 4.340 -0.004 0.000 0.208 157 L C 2.510 179.386 176.870 0.011 0.000 1.077 157 L CA 1.382 56.223 54.840 0.000 0.000 0.747 157 L CB -0.609 41.451 42.059 0.002 0.000 0.896 157 L HN 0.029 nan 8.230 nan 0.000 0.432 158 T N -0.293 114.273 114.554 0.020 0.000 2.737 158 T HA -0.146 4.202 4.350 -0.004 0.000 0.265 158 T C 2.011 176.725 174.700 0.024 0.000 1.038 158 T CA 1.277 63.395 62.100 0.029 0.000 1.144 158 T CB -0.300 68.584 68.868 0.026 0.000 0.866 158 T HN 0.428 nan 8.240 nan 0.000 0.434 159 A N 1.656 124.487 122.820 0.018 0.000 1.933 159 A HA -0.101 4.217 4.320 -0.004 0.000 0.218 159 A C 2.394 179.988 177.584 0.016 0.000 1.175 159 A CA 1.298 53.347 52.037 0.020 0.000 0.628 159 A CB -0.471 18.544 19.000 0.024 0.000 0.814 159 A HN 0.359 nan 8.150 nan 0.000 0.444 160 R N -1.166 119.340 120.500 0.009 0.000 2.075 160 R HA -0.056 4.281 4.340 -0.004 0.000 0.232 160 R C 2.094 178.395 176.300 0.003 0.000 1.126 160 R CA 1.332 57.431 56.100 -0.002 0.000 0.963 160 R CB -0.582 29.710 30.300 -0.013 0.000 0.858 160 R HN 0.396 nan 8.270 nan 0.000 0.435 161 V N 1.620 121.542 119.914 0.014 0.000 2.515 161 V HA -0.180 3.938 4.120 -0.004 0.000 0.250 161 V C 2.058 178.183 176.094 0.053 0.000 1.058 161 V CA 1.427 63.748 62.300 0.035 0.000 1.064 161 V CB -0.260 31.589 31.823 0.044 0.000 0.675 161 V HN 0.247 nan 8.190 nan 0.000 0.461 162 L N 0.407 121.653 121.223 0.039 0.000 2.017 162 L HA -0.150 4.188 4.340 -0.004 0.000 0.208 162 L C 2.194 179.073 176.870 0.015 0.000 1.073 162 L CA 2.500 57.360 54.840 0.032 0.000 0.745 162 L CB -1.450 40.625 42.059 0.026 0.000 0.894 162 L HN 0.333 nan 8.230 nan 0.000 0.432 163 D N -0.435 119.969 120.400 0.007 0.000 2.149 163 D HA -0.203 4.434 4.640 -0.004 0.000 0.198 163 D C 2.248 178.531 176.300 -0.028 0.000 0.990 163 D CA 1.877 55.871 54.000 -0.011 0.000 0.839 163 D CB 0.038 40.830 40.800 -0.013 0.000 0.948 163 D HN 0.410 nan 8.370 nan 0.000 0.460 164 L N 0.477 121.694 121.223 -0.010 0.000 2.044 164 L HA -0.086 4.252 4.340 -0.004 0.000 0.205 164 L C 2.620 179.490 176.870 0.000 0.000 1.075 164 L CA 1.085 55.921 54.840 -0.008 0.000 0.747 164 L CB -0.300 41.779 42.059 0.033 0.000 0.903 164 L HN -0.071 nan 8.230 nan 0.000 0.435 165 A N -0.696 122.149 122.820 0.042 0.000 1.873 165 A HA -0.077 4.240 4.320 -0.004 0.000 0.215 165 A C 1.258 178.778 177.584 -0.106 0.000 1.186 165 A CA 1.495 53.510 52.037 -0.036 0.000 0.616 165 A CB -0.393 18.625 19.000 0.030 0.000 0.823 165 A HN 0.437 nan 8.150 nan 0.000 0.442 166 S N -0.708 114.958 115.700 -0.057 0.000 2.672 166 S HA 0.637 5.105 4.470 -0.004 0.000 0.291 166 S C -3.332 171.242 174.600 -0.044 0.000 1.145 166 S CA -1.672 56.494 58.200 -0.056 0.000 1.013 166 S CB 2.090 65.276 63.200 -0.025 0.000 1.017 166 S HN 0.016 nan 8.310 nan 0.000 0.487 167 P HA 0.397 nan 4.420 nan 0.000 0.272 167 P C -0.829 176.458 177.300 -0.022 0.000 1.230 167 P CA -0.543 62.531 63.100 -0.044 0.000 0.788 167 P CB 0.382 32.048 31.700 -0.056 0.000 0.949 168 I N 0.900 121.459 120.570 -0.018 0.000 2.545 168 I HA 0.597 4.765 4.170 -0.004 0.000 0.292 168 I C 0.617 176.718 176.117 -0.027 0.000 1.040 168 I CA -0.175 61.115 61.300 -0.016 0.000 1.068 168 I CB 1.371 39.364 38.000 -0.011 0.000 1.251 168 I HN 0.458 nan 8.210 nan 0.000 0.424 169 G N 5.304 114.085 108.800 -0.031 0.000 2.733 169 G HA2 0.592 4.550 3.960 -0.004 0.000 0.288 169 G HA3 0.592 4.550 3.960 -0.004 0.000 0.288 169 G C -0.859 174.007 174.900 -0.056 0.000 1.373 169 G CA -0.887 44.188 45.100 -0.043 0.000 0.895 169 G HN 0.441 nan 8.290 nan 0.000 0.479 170 R N -0.595 119.865 120.500 -0.067 0.000 2.491 170 R HA 0.425 4.763 4.340 -0.004 0.000 0.283 170 R C 1.247 177.524 176.300 -0.039 0.000 1.072 170 R CA 1.262 57.322 56.100 -0.066 0.000 1.048 170 R CB 0.886 31.144 30.300 -0.069 0.000 0.983 170 R HN 1.352 nan 8.270 nan 0.000 0.450 171 G N 1.739 110.516 108.800 -0.039 0.000 2.179 171 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.260 171 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.260 171 G C 0.141 175.029 174.900 -0.020 0.000 0.977 171 G CA 0.264 45.347 45.100 -0.028 0.000 0.641 171 G HN 0.559 nan 8.290 nan 0.000 0.533 172 Q N 0.523 120.309 119.800 -0.023 0.000 2.315 172 Q HA 0.432 4.770 4.340 -0.004 0.000 0.289 172 Q C 0.853 176.850 176.000 -0.006 0.000 1.044 172 Q CA 0.503 56.303 55.803 -0.004 0.000 0.920 172 Q CB 0.234 28.964 28.738 -0.013 0.000 1.214 172 Q HN 0.408 nan 8.270 nan 0.000 0.392 173 R N 3.443 123.977 120.500 0.057 0.000 3.194 173 R HA 0.318 4.656 4.340 -0.004 0.000 0.306 173 R C -0.457 175.977 176.300 0.224 0.000 1.347 173 R CA -0.087 56.093 56.100 0.133 0.000 1.540 173 R CB 0.675 31.166 30.300 0.318 0.000 1.352 173 R HN 0.748 nan 8.270 nan 0.000 0.621 174 G N 0.959 109.822 108.800 0.105 0.000 2.372 174 G HA2 0.373 4.331 3.960 -0.004 0.000 0.283 174 G HA3 0.373 4.331 3.960 -0.004 0.000 0.283 174 G C -1.016 173.976 174.900 0.153 0.000 1.177 174 G CA -0.334 44.837 45.100 0.119 0.000 0.842 174 G HN 0.142 nan 8.290 nan 0.000 0.503 175 L N 2.368 123.698 121.223 0.177 0.000 2.341 175 L HA 0.596 4.934 4.340 -0.004 0.000 0.278 175 L C -0.833 176.068 176.870 0.052 0.000 1.005 175 L CA -1.005 53.938 54.840 0.171 0.000 0.818 175 L CB 1.788 43.997 42.059 0.250 0.000 1.259 175 L HN 0.325 nan 8.230 nan 0.000 0.418 176 I N 5.486 126.070 120.570 0.024 0.000 2.315 176 I HA 0.413 4.581 4.170 -0.004 0.000 0.291 176 I C -0.474 175.615 176.117 -0.047 0.000 1.006 176 I CA -0.174 61.111 61.300 -0.025 0.000 1.265 176 I CB 1.483 39.478 38.000 -0.008 0.000 1.387 176 I HN 0.244 nan 8.210 nan 0.000 0.475 177 V N 5.527 125.355 119.914 -0.143 0.000 2.555 177 V HA 0.994 5.112 4.120 -0.004 0.000 0.302 177 V C -0.017 176.026 176.094 -0.084 0.000 1.038 177 V CA -0.693 61.519 62.300 -0.146 0.000 0.887 177 V CB 1.183 32.828 31.823 -0.297 0.000 0.991 177 V HN 0.874 nan 8.190 nan 0.000 0.434 178 A N 5.376 128.171 122.820 -0.042 0.000 2.583 178 A HA 0.862 5.180 4.320 -0.004 0.000 0.292 178 A C -3.351 174.228 177.584 -0.008 0.000 1.045 178 A CA -1.124 50.913 52.037 -0.000 0.000 0.672 178 A CB 1.603 20.617 19.000 0.023 0.000 1.283 178 A HN 0.580 nan 8.150 nan 0.000 0.419 179 P HA 0.449 nan 4.420 nan 0.000 0.274 179 P C -2.636 174.673 177.300 0.014 0.000 1.256 179 P CA -1.191 61.911 63.100 0.002 0.000 0.795 179 P CB -0.310 31.395 31.700 0.007 0.000 1.038 180 P HA -0.007 nan 4.420 nan 0.000 0.266 180 P C -0.245 177.072 177.300 0.028 0.000 1.195 180 P CA 0.471 63.581 63.100 0.016 0.000 0.768 180 P CB -0.014 31.692 31.700 0.009 0.000 0.838 181 K N 0.810 121.230 120.400 0.033 0.000 3.117 181 K HA -0.212 4.106 4.320 -0.004 0.000 0.269 181 K C 0.315 176.962 176.600 0.079 0.000 1.098 181 K CA 0.713 57.030 56.287 0.050 0.000 0.785 181 K CB -1.870 30.659 32.500 0.049 0.000 1.242 181 K HN 0.595 nan 8.250 nan 0.000 0.491 182 A N -0.242 122.622 122.820 0.074 0.000 2.503 182 A HA 0.471 4.788 4.320 -0.004 0.000 0.263 182 A C 1.250 178.911 177.584 0.128 0.000 1.258 182 A CA 0.894 52.992 52.037 0.101 0.000 0.936 182 A CB 0.436 19.477 19.000 0.069 0.000 1.070 182 A HN 0.892 nan 8.150 nan 0.000 0.522 183 G N 0.426 109.281 108.800 0.092 0.000 2.176 183 G HA2 -0.326 3.632 3.960 -0.004 0.000 0.252 183 G HA3 -0.326 3.632 3.960 -0.004 0.000 0.252 183 G C 0.867 175.782 174.900 0.026 0.000 1.024 183 G CA 0.957 46.080 45.100 0.038 0.000 0.755 183 G HN 0.629 nan 8.290 nan 0.000 0.507 184 K N -0.449 119.967 120.400 0.027 0.000 1.974 184 K HA 0.043 4.361 4.320 -0.004 0.000 0.211 184 K C 1.848 178.450 176.600 0.003 0.000 1.039 184 K CA 1.418 57.715 56.287 0.017 0.000 0.947 184 K CB -0.304 32.206 32.500 0.017 0.000 0.735 184 K HN 0.346 nan 8.250 nan 0.000 0.441 188 L N 1.258 122.475 121.223 -0.010 0.000 2.021 188 L HA -0.253 4.085 4.340 -0.004 0.000 0.215 188 L C 2.224 179.087 176.870 -0.010 0.000 1.074 188 L CA 2.776 57.611 54.840 -0.008 0.000 0.760 188 L CB -0.869 41.185 42.059 -0.008 0.000 0.889 188 L HN 0.552 nan 8.230 nan 0.000 0.433 189 Q N -0.753 119.037 119.800 -0.017 0.000 2.096 189 Q HA -0.256 4.081 4.340 -0.004 0.000 0.204 189 Q C 2.146 178.135 176.000 -0.018 0.000 0.982 189 Q CA 1.652 57.443 55.803 -0.019 0.000 0.850 189 Q CB -0.484 28.236 28.738 -0.029 0.000 0.901 189 Q HN 0.660 nan 8.270 nan 0.000 0.422 190 N N 1.271 119.959 118.700 -0.021 0.000 2.084 190 N HA -0.152 4.586 4.740 -0.004 0.000 0.190 190 N C 1.612 177.123 175.510 0.002 0.000 1.030 190 N CA 1.315 54.355 53.050 -0.015 0.000 0.849 190 N CB -0.198 38.279 38.487 -0.017 0.000 1.012 190 N HN 0.243 nan 8.380 nan 0.000 0.423 191 I N 0.588 121.161 120.570 0.006 0.000 2.163 191 I HA -0.255 3.913 4.170 -0.004 0.000 0.243 191 I C 2.459 178.591 176.117 0.025 0.000 1.085 191 I CA 1.301 62.612 61.300 0.017 0.000 1.347 191 I CB -0.646 37.361 38.000 0.011 0.000 1.044 191 I HN 0.131 nan 8.210 nan 0.000 0.408 192 A N 0.442 123.270 122.820 0.014 0.000 1.883 192 A HA -0.312 4.006 4.320 -0.004 0.000 0.217 192 A C 2.402 180.004 177.584 0.029 0.000 1.186 192 A CA 2.169 54.217 52.037 0.019 0.000 0.624 192 A CB -0.896 18.109 19.000 0.007 0.000 0.822 192 A HN 0.571 nan 8.150 nan 0.000 0.444 193 Q N -0.356 119.453 119.800 0.015 0.000 2.061 193 Q HA -0.199 4.139 4.340 -0.004 0.000 0.204 193 Q C 2.310 178.338 176.000 0.046 0.000 0.984 193 Q CA 2.208 58.017 55.803 0.010 0.000 0.846 193 Q CB -0.284 28.441 28.738 -0.023 0.000 0.902 193 Q HN 0.626 nan 8.270 nan 0.000 0.421 194 S N -0.085 115.648 115.700 0.056 0.000 2.368 194 S HA -0.112 4.356 4.470 -0.004 0.000 0.225 194 S C 1.959 176.635 174.600 0.126 0.000 1.030 194 S CA 0.986 59.245 58.200 0.099 0.000 0.999 194 S CB -0.302 62.943 63.200 0.074 0.000 0.844 194 S HN 0.493 nan 8.310 nan 0.000 0.459 195 I N 1.458 122.097 120.570 0.115 0.000 2.226 195 I HA -0.158 4.010 4.170 -0.004 0.000 0.245 195 I C 2.750 178.952 176.117 0.143 0.000 1.100 195 I CA 1.162 62.556 61.300 0.157 0.000 1.374 195 I CB -0.468 37.600 38.000 0.115 0.000 1.057 195 I HN 0.434 nan 8.210 nan 0.000 0.413 196 A N -0.510 122.379 122.820 0.115 0.000 2.015 196 A HA -0.253 4.065 4.320 -0.004 0.000 0.219 196 A C 2.160 179.836 177.584 0.154 0.000 1.163 196 A CA 1.278 53.382 52.037 0.112 0.000 0.646 196 A CB -0.656 18.395 19.000 0.085 0.000 0.806 196 A HN 0.497 nan 8.150 nan 0.000 0.448 197 Y N 0.470 120.760 120.300 -0.016 0.000 2.365 197 Y HA 0.059 4.607 4.550 -0.004 0.000 0.293 197 Y C 1.810 177.657 175.900 -0.088 0.000 1.119 197 Y CA 1.248 59.324 58.100 -0.040 0.000 1.203 197 Y CB 0.115 38.554 38.460 -0.036 0.000 1.026 197 Y HN 0.310 nan 8.280 nan 0.000 0.549 198 N N -1.488 117.122 118.700 -0.150 0.000 2.368 198 N HA -0.005 4.733 4.740 -0.004 0.000 0.178 198 N C -0.594 174.532 175.510 -0.640 0.000 1.076 198 N CA 0.539 53.319 53.050 -0.450 0.000 0.889 198 N CB 0.265 38.451 38.487 -0.501 0.000 1.040 198 N HN 0.283 nan 8.380 nan 0.000 0.463 199 H N 0.119 119.182 119.070 -0.012 0.000 2.761 199 H HA 0.226 4.780 4.556 -0.003 0.000 0.263 199 H C -1.765 173.567 175.328 0.007 0.000 1.292 199 H CA -1.206 54.838 56.048 -0.007 0.000 1.540 199 H CB 2.081 31.842 29.762 -0.002 0.000 1.569 199 H HN 0.063 nan 8.280 nan 0.000 0.510 200 P HA -0.097 nan 4.420 nan 0.000 0.222 200 P C 1.069 178.409 177.300 0.067 0.000 1.153 200 P CA 0.810 63.946 63.100 0.060 0.000 0.798 200 P CB 0.522 32.240 31.700 0.031 0.000 0.796 201 D N 0.139 120.582 120.400 0.073 0.000 2.219 201 D HA -0.098 4.540 4.640 -0.004 0.000 0.205 201 D C 0.323 176.654 176.300 0.052 0.000 0.970 201 D CA 0.275 54.312 54.000 0.061 0.000 0.851 201 D CB -1.411 39.424 40.800 0.057 0.000 0.943 201 D HN 0.099 nan 8.370 nan 0.000 0.488 202 C N 1.781 121.115 119.300 0.057 0.000 2.632 202 C HA 0.361 4.818 4.460 -0.004 0.000 0.415 202 C C 0.794 175.799 174.990 0.025 0.000 1.332 202 C CA -1.220 57.814 59.018 0.026 0.000 1.874 202 C CB 0.490 28.238 27.740 0.012 0.000 2.596 202 C HN 0.067 nan 8.230 nan 0.000 0.590 203 V N 5.218 125.133 119.914 0.003 0.000 2.521 203 V HA 0.147 4.265 4.120 -0.004 0.000 0.286 203 V C 0.301 176.394 176.094 -0.001 0.000 1.034 203 V CA 0.097 62.396 62.300 -0.002 0.000 1.045 203 V CB 0.234 32.033 31.823 -0.039 0.000 0.974 203 V HN 0.688 nan 8.190 nan 0.000 0.480 207 L N 6.379 127.603 121.223 0.002 0.000 2.386 207 L HA 0.862 5.199 4.340 -0.004 0.000 0.271 207 L C -1.328 175.537 176.870 -0.008 0.000 0.993 207 L CA -0.263 54.573 54.840 -0.006 0.000 0.819 207 L CB 1.892 43.939 42.059 -0.021 0.000 1.294 207 L HN 0.587 nan 8.230 nan 0.000 0.414 208 L N 5.832 127.049 121.223 -0.011 0.000 2.356 208 L HA 0.641 4.979 4.340 -0.004 0.000 0.277 208 L C -1.050 175.828 176.870 0.013 0.000 0.996 208 L CA -0.587 54.254 54.840 0.001 0.000 0.822 208 L CB 1.742 43.801 42.059 0.001 0.000 1.256 208 L HN 0.463 nan 8.230 nan 0.000 0.413 209 I N 2.732 123.327 120.570 0.042 0.000 2.418 209 I HA 0.403 4.571 4.170 -0.004 0.000 0.287 209 I C 0.273 176.485 176.117 0.158 0.000 1.008 209 I CA -0.009 61.360 61.300 0.116 0.000 1.104 209 I CB 1.599 39.641 38.000 0.070 0.000 1.264 209 I HN 0.686 nan 8.210 nan 0.000 0.438 210 D N 1.960 122.531 120.400 0.285 0.000 2.792 210 D HA -0.181 4.457 4.640 -0.004 0.000 0.192 210 D C 0.380 176.845 176.300 0.274 0.000 1.007 210 D CA 1.407 55.546 54.000 0.231 0.000 1.020 210 D CB -0.047 40.750 40.800 -0.005 0.000 1.089 210 D HN 0.538 nan 8.370 nan 0.000 0.438 211 E N 0.244 120.577 120.200 0.222 0.000 2.330 211 E HA 0.332 4.680 4.350 -0.004 0.000 0.256 211 E C 0.645 177.455 176.600 0.351 0.000 1.146 211 E CA -0.500 56.054 56.400 0.258 0.000 0.945 211 E CB 0.351 30.131 29.700 0.135 0.000 1.182 211 E HN 0.429 nan 8.360 nan 0.000 0.480 212 R N 0.442 121.170 120.500 0.380 0.000 2.640 212 R HA 0.069 4.407 4.340 -0.004 0.000 0.270 212 R C -2.011 174.302 176.300 0.022 0.000 1.024 212 R CA -0.987 55.322 56.100 0.348 0.000 1.085 212 R CB -0.349 30.131 30.300 0.300 0.000 0.963 212 R HN 0.126 nan 8.270 nan 0.000 0.426 213 P HA -0.083 nan 4.420 nan 0.000 0.215 213 P C 0.398 177.652 177.300 -0.078 0.000 1.157 213 P CA 0.969 63.959 63.100 -0.184 0.000 0.856 213 P CB 0.184 31.710 31.700 -0.289 0.000 0.786 214 E N 0.461 120.642 120.200 -0.032 0.000 2.130 214 E HA -0.229 4.119 4.350 -0.004 0.000 0.196 214 E C 1.963 178.555 176.600 -0.015 0.000 0.998 214 E CA 1.290 57.681 56.400 -0.016 0.000 0.806 214 E CB -0.972 28.734 29.700 0.009 0.000 0.738 214 E HN 0.398 nan 8.360 nan 0.000 0.459 215 E N 0.066 120.265 120.200 -0.003 0.000 2.118 215 E HA -0.186 4.162 4.350 -0.004 0.000 0.195 215 E C 2.007 178.596 176.600 -0.018 0.000 0.992 215 E CA 0.975 57.372 56.400 -0.004 0.000 0.804 215 E CB -0.056 29.651 29.700 0.012 0.000 0.741 215 E HN 0.148 nan 8.360 nan 0.000 0.458 216 V N 0.125 120.020 119.914 -0.031 0.000 2.358 216 V HA -0.238 3.880 4.120 -0.004 0.000 0.246 216 V C 2.013 178.085 176.094 -0.037 0.000 1.047 216 V CA 2.330 64.607 62.300 -0.039 0.000 1.035 216 V CB -0.349 31.439 31.823 -0.059 0.000 0.658 216 V HN 0.352 nan 8.190 nan 0.000 0.452 217 T N -0.270 114.261 114.554 -0.040 0.000 2.684 217 T HA -0.123 4.225 4.350 -0.004 0.000 0.267 217 T C 1.131 175.814 174.700 -0.029 0.000 1.036 217 T CA 1.113 63.192 62.100 -0.035 0.000 1.148 217 T CB -0.224 68.624 68.868 -0.034 0.000 0.863 217 T HN 0.541 nan 8.240 nan 0.000 0.436 221 R N 1.180 121.666 120.500 -0.023 0.000 2.105 221 R HA -0.049 4.289 4.340 -0.004 0.000 0.239 221 R C 0.949 177.235 176.300 -0.023 0.000 1.135 221 R CA 1.163 57.249 56.100 -0.023 0.000 0.967 221 R CB -0.307 29.979 30.300 -0.024 0.000 0.861 221 R HN 0.279 nan 8.270 nan 0.000 0.442 222 L N -2.220 118.989 121.223 -0.024 0.000 2.556 222 L HA 0.591 4.929 4.340 -0.004 0.000 0.243 222 L C -0.663 176.195 176.870 -0.021 0.000 1.331 222 L CA -0.696 54.129 54.840 -0.026 0.000 0.927 222 L CB 1.639 43.678 42.059 -0.033 0.000 1.219 222 L HN -0.353 nan 8.230 nan 0.000 0.490 223 V N 0.628 120.533 119.914 -0.014 0.000 3.204 223 V HA 0.282 4.400 4.120 -0.004 0.000 0.298 223 V C 1.111 177.207 176.094 0.003 0.000 1.328 223 V CA -0.791 61.506 62.300 -0.006 0.000 1.035 223 V CB 2.771 34.592 31.823 -0.004 0.000 1.095 223 V HN 0.578 nan 8.190 nan 0.000 0.442 224 K N 1.296 121.704 120.400 0.014 0.000 2.127 224 K HA -0.075 4.243 4.320 -0.004 0.000 0.208 224 K C 1.096 177.709 176.600 0.022 0.000 1.047 224 K CA 2.873 59.174 56.287 0.024 0.000 0.927 224 K CB -0.149 32.372 32.500 0.035 0.000 0.716 224 K HN 1.123 nan 8.250 nan 0.000 0.450 225 G N -0.397 108.415 108.800 0.019 0.000 4.444 225 G HA2 -0.168 3.790 3.960 -0.004 0.000 0.158 225 G HA3 -0.168 3.790 3.960 -0.004 0.000 0.158 225 G C -0.968 173.944 174.900 0.021 0.000 1.789 225 G CA -0.087 45.024 45.100 0.018 0.000 0.886 225 G HN 0.228 nan 8.290 nan 0.000 0.284 226 E N 1.667 121.886 120.200 0.031 0.000 1.939 226 E HA 0.468 4.816 4.350 -0.004 0.000 0.259 226 E C -0.558 176.062 176.600 0.033 0.000 1.259 226 E CA 0.154 56.579 56.400 0.042 0.000 0.971 226 E CB 0.265 29.994 29.700 0.050 0.000 1.055 226 E HN 0.235 nan 8.360 nan 0.000 0.420 227 V N 5.293 125.223 119.914 0.026 0.000 2.487 227 V HA 0.475 4.593 4.120 -0.004 0.000 0.298 227 V C -0.395 175.713 176.094 0.022 0.000 1.028 227 V CA -0.852 61.458 62.300 0.016 0.000 0.860 227 V CB 1.887 33.710 31.823 -0.001 0.000 0.991 227 V HN 0.390 nan 8.190 nan 0.000 0.427 228 V N 2.935 122.867 119.914 0.030 0.000 3.040 228 V HA 1.032 5.150 4.120 -0.004 0.000 0.312 228 V C -0.129 175.966 176.094 0.001 0.000 1.115 228 V CA -0.388 61.937 62.300 0.042 0.000 0.998 228 V CB 2.107 33.997 31.823 0.112 0.000 1.042 228 V HN 1.146 nan 8.190 nan 0.000 0.433 229 A N 1.724 124.530 122.820 -0.023 0.000 2.590 229 A HA 0.746 5.064 4.320 -0.004 0.000 0.296 229 A C -0.938 176.584 177.584 -0.102 0.000 1.050 229 A CA -0.531 51.474 52.037 -0.053 0.000 0.697 229 A CB 1.703 20.674 19.000 -0.049 0.000 1.277 229 A HN 0.756 nan 8.150 nan 0.000 0.411 230 S N 1.873 117.492 115.700 -0.136 0.000 2.601 230 S HA 0.547 5.015 4.470 -0.004 0.000 0.312 230 S C 0.339 174.826 174.600 -0.187 0.000 1.107 230 S CA 0.009 58.045 58.200 -0.274 0.000 1.129 230 S CB 0.790 63.672 63.200 -0.530 0.000 0.982 230 S HN 1.381 nan 8.310 nan 0.000 0.469 231 T N 0.342 114.779 114.554 -0.196 0.000 2.856 231 T HA 0.057 4.405 4.350 -0.004 0.000 0.329 231 T C 1.200 175.847 174.700 -0.088 0.000 1.094 231 T CA -0.346 61.618 62.100 -0.226 0.000 1.112 231 T CB -0.181 68.453 68.868 -0.390 0.000 1.009 231 T HN 0.512 nan 8.240 nan 0.000 0.550 232 F N -0.488 119.518 119.950 0.094 0.000 2.408 232 F HA 0.073 4.597 4.527 -0.004 0.000 0.300 232 F C 1.792 177.658 175.800 0.109 0.000 1.090 232 F CA 0.706 58.779 58.000 0.121 0.000 1.427 232 F CB -1.097 37.932 39.000 0.049 0.000 1.070 232 F HN 0.540 nan 8.300 nan 0.000 0.549 233 D N 0.775 121.109 120.400 -0.109 0.000 2.224 233 D HA -0.109 4.529 4.640 -0.004 0.000 0.205 233 D C 0.702 177.052 176.300 0.083 0.000 0.965 233 D CA 0.442 54.471 54.000 0.049 0.000 0.852 233 D CB -0.067 40.627 40.800 -0.176 0.000 0.947 233 D HN 0.431 nan 8.370 nan 0.000 0.494 234 E N 1.331 121.558 120.200 0.045 0.000 2.436 234 E HA 0.056 4.404 4.350 -0.004 0.000 0.262 234 E C -2.229 174.559 176.600 0.314 0.000 1.063 234 E CA -1.134 55.291 56.400 0.041 0.000 0.944 234 E CB 0.138 29.649 29.700 -0.315 0.000 0.950 234 E HN 0.162 nan 8.360 nan 0.000 0.444 235 P HA 0.038 nan 4.420 nan 0.000 0.276 235 P C 0.156 177.624 177.300 0.280 0.000 1.235 235 P CA 0.109 63.315 63.100 0.178 0.000 0.772 235 P CB 0.888 32.638 31.700 0.084 0.000 0.871 236 A N 3.052 125.922 122.820 0.084 0.000 2.009 236 A HA -0.263 4.055 4.320 -0.004 0.000 0.222 236 A C 2.141 179.778 177.584 0.088 0.000 1.175 236 A CA 2.481 54.477 52.037 -0.068 0.000 0.651 236 A CB -1.650 17.274 19.000 -0.127 0.000 0.815 236 A HN 0.544 nan 8.150 nan 0.000 0.459 237 S N -0.634 115.112 115.700 0.077 0.000 2.353 237 S HA -0.218 4.249 4.470 -0.004 0.000 0.222 237 S C 2.038 176.654 174.600 0.025 0.000 1.035 237 S CA 1.685 59.903 58.200 0.030 0.000 1.025 237 S CB -0.378 62.837 63.200 0.025 0.000 0.902 237 S HN 0.735 nan 8.310 nan 0.000 0.440 238 R N 1.519 122.047 120.500 0.048 0.000 2.091 238 R HA -0.129 4.209 4.340 -0.004 0.000 0.238 238 R C 2.060 178.301 176.300 -0.099 0.000 1.136 238 R CA 1.900 57.967 56.100 -0.054 0.000 0.959 238 R CB -0.995 29.225 30.300 -0.133 0.000 0.856 238 R HN 0.627 nan 8.270 nan 0.000 0.437 239 H N -0.636 118.360 119.070 -0.124 0.000 2.319 239 H HA -0.145 4.409 4.556 -0.003 0.000 0.297 239 H C 2.120 177.295 175.328 -0.255 0.000 1.097 239 H CA 1.796 57.745 56.048 -0.166 0.000 1.285 239 H CB -0.584 29.081 29.762 -0.162 0.000 1.368 239 H HN 0.233 nan 8.280 nan 0.000 0.495 240 V N 1.479 121.278 119.914 -0.191 0.000 2.343 240 V HA -0.283 3.834 4.120 -0.004 0.000 0.247 240 V C 2.061 178.014 176.094 -0.235 0.000 1.051 240 V CA 1.790 63.840 62.300 -0.417 0.000 1.036 240 V CB -0.324 31.163 31.823 -0.561 0.000 0.654 240 V HN 0.414 nan 8.190 nan 0.000 0.451 241 Q N -0.235 119.480 119.800 -0.141 0.000 2.045 241 Q HA -0.197 4.141 4.340 -0.004 0.000 0.206 241 Q C 2.273 178.205 176.000 -0.113 0.000 0.991 241 Q CA 2.587 58.331 55.803 -0.098 0.000 0.851 241 Q CB -0.605 28.096 28.738 -0.062 0.000 0.911 241 Q HN 0.614 nan 8.270 nan 0.000 0.418 242 V N 1.259 121.105 119.914 -0.114 0.000 2.255 242 V HA -0.333 3.785 4.120 -0.004 0.000 0.247 242 V C 2.336 178.336 176.094 -0.158 0.000 1.051 242 V CA 1.900 64.134 62.300 -0.109 0.000 1.018 242 V CB -1.273 30.496 31.823 -0.091 0.000 0.641 242 V HN 0.477 nan 8.190 nan 0.000 0.445 243 A N -0.740 121.966 122.820 -0.191 0.000 1.859 243 A HA -0.206 4.111 4.320 -0.004 0.000 0.217 243 A C 1.520 178.976 177.584 -0.214 0.000 1.198 243 A CA 1.428 53.314 52.037 -0.252 0.000 0.629 243 A CB -0.489 18.276 19.000 -0.391 0.000 0.830 243 A HN 0.615 nan 8.150 nan 0.000 0.446 247 I N 1.028 121.559 120.570 -0.065 0.000 2.286 247 I HA -0.160 4.007 4.170 -0.004 0.000 0.248 247 I C 2.385 178.408 176.117 -0.157 0.000 1.115 247 I CA 1.955 63.245 61.300 -0.016 0.000 1.392 247 I CB 0.071 38.188 38.000 0.196 0.000 1.065 247 I HN 0.400 nan 8.210 nan 0.000 0.418 248 E N 1.285 121.384 120.200 -0.169 0.000 2.110 248 E HA -0.290 4.058 4.350 -0.004 0.000 0.193 248 E C 2.002 178.463 176.600 -0.233 0.000 0.988 248 E CA 1.370 57.641 56.400 -0.215 0.000 0.804 248 E CB -0.366 29.234 29.700 -0.167 0.000 0.745 248 E HN 0.604 nan 8.360 nan 0.000 0.458 249 K N 1.036 121.301 120.400 -0.225 0.000 2.002 249 K HA -0.104 4.214 4.320 -0.004 0.000 0.209 249 K C 2.185 178.645 176.600 -0.233 0.000 1.048 249 K CA 1.445 57.594 56.287 -0.231 0.000 0.930 249 K CB -0.181 32.174 32.500 -0.242 0.000 0.714 249 K HN 0.034 nan 8.250 nan 0.000 0.438 250 A N 1.611 124.308 122.820 -0.204 0.000 1.917 250 A HA -0.223 4.094 4.320 -0.004 0.000 0.219 250 A C 2.049 179.513 177.584 -0.198 0.000 1.182 250 A CA 1.938 53.869 52.037 -0.176 0.000 0.633 250 A CB -0.560 18.361 19.000 -0.132 0.000 0.819 250 A HN 0.400 nan 8.150 nan 0.000 0.448 251 K N -1.144 119.064 120.400 -0.321 0.000 2.020 251 K HA -0.213 4.105 4.320 -0.004 0.000 0.212 251 K C 2.309 178.800 176.600 -0.182 0.000 1.050 251 K CA 1.717 57.714 56.287 -0.483 0.000 0.929 251 K CB -0.191 31.820 32.500 -0.815 0.000 0.714 251 K HN 0.198 nan 8.250 nan 0.000 0.443 252 R N 0.940 121.325 120.500 -0.191 0.000 2.105 252 R HA -0.066 4.272 4.340 -0.004 0.000 0.239 252 R C 2.181 178.368 176.300 -0.189 0.000 1.135 252 R CA 1.081 57.102 56.100 -0.133 0.000 0.967 252 R CB -0.919 29.250 30.300 -0.219 0.000 0.861 252 R HN 0.268 nan 8.270 nan 0.000 0.442 253 L N -0.303 120.754 121.223 -0.277 0.000 2.056 253 L HA -0.116 4.222 4.340 -0.004 0.000 0.207 253 L C 2.166 179.011 176.870 -0.042 0.000 1.078 253 L CA 1.056 55.727 54.840 -0.280 0.000 0.749 253 L CB -0.725 41.172 42.059 -0.270 0.000 0.901 253 L HN -0.040 nan 8.230 nan 0.000 0.433 254 V N 0.062 119.990 119.914 0.023 0.000 2.515 254 V HA -0.215 3.903 4.120 -0.004 0.000 0.250 254 V C 2.303 178.493 176.094 0.160 0.000 1.058 254 V CA 1.527 63.894 62.300 0.111 0.000 1.064 254 V CB -0.542 31.409 31.823 0.214 0.000 0.675 254 V HN 0.453 nan 8.190 nan 0.000 0.461 255 E N -0.465 119.864 120.200 0.214 0.000 2.150 255 E HA -0.195 4.153 4.350 -0.004 0.000 0.193 255 E C 1.856 178.557 176.600 0.169 0.000 0.985 255 E CA 1.155 57.679 56.400 0.206 0.000 0.814 255 E CB -0.149 29.690 29.700 0.231 0.000 0.752 255 E HN 0.709 nan 8.360 nan 0.000 0.466 256 H N -0.007 119.059 119.070 -0.007 0.000 2.547 256 H HA 0.192 4.745 4.556 -0.004 0.000 0.266 256 H C 0.322 175.645 175.328 -0.009 0.000 0.988 256 H CA 0.438 56.476 56.048 -0.017 0.000 1.147 256 H CB 0.201 29.927 29.762 -0.059 0.000 1.365 256 H HN -0.008 nan 8.280 nan 0.000 0.589 257 K N -0.427 120.036 120.400 0.105 0.000 3.379 257 K HA -0.173 4.145 4.320 -0.004 0.000 0.300 257 K C -0.576 176.050 176.600 0.043 0.000 1.302 257 K CA 0.385 56.706 56.287 0.056 0.000 0.877 257 K CB -0.678 31.845 32.500 0.037 0.000 1.343 257 K HN 0.298 nan 8.250 nan 0.000 0.488 258 K N 0.583 121.005 120.400 0.038 0.000 2.090 258 K HA 0.224 4.542 4.320 -0.004 0.000 0.249 258 K C -0.394 176.204 176.600 -0.004 0.000 0.995 258 K CA -0.797 55.494 56.287 0.007 0.000 0.914 258 K CB 0.691 33.169 32.500 -0.036 0.000 1.057 258 K HN -0.001 nan 8.250 nan 0.000 0.462 259 D N 1.567 121.960 120.400 -0.012 0.000 2.329 259 D HA 0.221 4.858 4.640 -0.004 0.000 0.232 259 D C -0.888 175.393 176.300 -0.031 0.000 1.088 259 D CA -0.265 53.722 54.000 -0.020 0.000 0.835 259 D CB 1.569 42.353 40.800 -0.026 0.000 1.078 259 D HN 0.041 nan 8.370 nan 0.000 0.495 260 V N 3.880 123.772 119.914 -0.036 0.000 2.459 260 V HA 0.409 4.527 4.120 -0.004 0.000 0.295 260 V C 0.147 176.212 176.094 -0.049 0.000 1.029 260 V CA -0.818 61.454 62.300 -0.047 0.000 0.874 260 V CB 2.082 33.868 31.823 -0.061 0.000 0.985 260 V HN 0.355 nan 8.190 nan 0.000 0.438 261 I N 5.841 126.384 120.570 -0.044 0.000 2.382 261 I HA 0.477 4.645 4.170 -0.004 0.000 0.285 261 I C -0.332 175.757 176.117 -0.046 0.000 1.007 261 I CA -0.234 61.037 61.300 -0.048 0.000 1.142 261 I CB 1.570 39.549 38.000 -0.035 0.000 1.289 261 I HN 0.462 nan 8.210 nan 0.000 0.453 262 I N 6.837 127.367 120.570 -0.065 0.000 2.321 262 I HA 0.377 4.545 4.170 -0.004 0.000 0.291 262 I C -0.333 175.750 176.117 -0.056 0.000 0.998 262 I CA -0.490 60.778 61.300 -0.054 0.000 1.227 262 I CB 1.472 39.435 38.000 -0.061 0.000 1.368 262 I HN 0.273 nan 8.210 nan 0.000 0.466 263 L N 7.997 129.203 121.223 -0.030 0.000 2.319 263 L HA 0.596 4.934 4.340 -0.004 0.000 0.281 263 L C -0.864 176.000 176.870 -0.010 0.000 1.005 263 L CA -0.540 54.284 54.840 -0.027 0.000 0.828 263 L CB 1.313 43.362 42.059 -0.017 0.000 1.227 263 L HN 0.441 nan 8.230 nan 0.000 0.415 264 L N 3.272 124.491 121.223 -0.007 0.000 2.409 264 L HA 0.472 4.810 4.340 -0.004 0.000 0.272 264 L C -0.443 176.431 176.870 0.007 0.000 0.980 264 L CA -0.788 54.059 54.840 0.010 0.000 0.826 264 L CB 2.397 44.483 42.059 0.046 0.000 1.268 264 L HN 0.600 nan 8.230 nan 0.000 0.407 265 D N 0.974 121.379 120.400 0.008 0.000 2.312 265 D HA 0.144 4.782 4.640 -0.004 0.000 0.248 265 D C -0.068 176.243 176.300 0.018 0.000 1.086 265 D CA -0.280 53.727 54.000 0.012 0.000 0.948 265 D CB 1.817 42.626 40.800 0.014 0.000 1.162 265 D HN 0.514 nan 8.370 nan 0.000 0.446 266 S N 0.389 116.101 115.700 0.020 0.000 3.667 266 S HA -0.201 4.267 4.470 -0.004 0.000 0.405 266 S C 0.801 175.410 174.600 0.016 0.000 0.913 266 S CA 0.438 58.652 58.200 0.024 0.000 1.288 266 S CB -1.749 61.472 63.200 0.035 0.000 0.905 266 S HN 0.630 nan 8.310 nan 0.000 0.550 267 I N 1.316 121.892 120.570 0.009 0.000 2.676 267 I HA -0.146 4.022 4.170 -0.004 0.000 0.259 267 I C 2.249 178.366 176.117 -0.000 0.000 1.194 267 I CA 1.897 63.196 61.300 -0.002 0.000 1.473 267 I CB -0.108 37.865 38.000 -0.045 0.000 1.096 267 I HN 0.742 nan 8.210 nan 0.000 0.443 268 T N -1.569 113.000 114.554 0.026 0.000 2.896 268 T HA -0.048 4.300 4.350 -0.004 0.000 0.263 268 T C 2.063 176.806 174.700 0.070 0.000 1.050 268 T CA 0.349 62.497 62.100 0.080 0.000 1.140 268 T CB -0.277 68.647 68.868 0.093 0.000 0.877 268 T HN 0.267 nan 8.240 nan 0.000 0.457 269 R N 0.391 120.913 120.500 0.037 0.000 2.115 269 R HA 0.127 4.465 4.340 -0.004 0.000 0.230 269 R C 2.341 178.632 176.300 -0.015 0.000 1.111 269 R CA 0.723 56.830 56.100 0.011 0.000 0.976 269 R CB -1.004 29.302 30.300 0.009 0.000 0.870 269 R HN 0.379 nan 8.270 nan 0.000 0.445 270 L N 0.868 122.089 121.223 -0.003 0.000 2.046 270 L HA -0.036 4.302 4.340 -0.004 0.000 0.208 270 L C 2.160 179.074 176.870 0.073 0.000 1.077 270 L CA 1.897 56.717 54.840 -0.034 0.000 0.747 270 L CB -0.802 41.223 42.059 -0.056 0.000 0.896 270 L HN 0.094 nan 8.230 nan 0.000 0.432 271 A N -0.677 122.240 122.820 0.162 0.000 1.930 271 A HA -0.174 4.144 4.320 -0.004 0.000 0.217 271 A C 2.428 180.118 177.584 0.176 0.000 1.175 271 A CA 1.452 53.643 52.037 0.257 0.000 0.627 271 A CB -0.480 18.696 19.000 0.294 0.000 0.815 271 A HN 0.470 nan 8.150 nan 0.000 0.443 272 R N -0.561 119.997 120.500 0.096 0.000 2.096 272 R HA -0.066 4.272 4.340 -0.004 0.000 0.235 272 R C 2.450 178.756 176.300 0.009 0.000 1.127 272 R CA 1.153 57.282 56.100 0.049 0.000 0.968 272 R CB -0.376 29.934 30.300 0.017 0.000 0.861 272 R HN 0.520 nan 8.270 nan 0.000 0.440 273 A N 0.103 122.893 122.820 -0.050 0.000 1.873 273 A HA -0.170 4.147 4.320 -0.004 0.000 0.215 273 A C 1.716 179.257 177.584 -0.071 0.000 1.186 273 A CA 1.049 52.999 52.037 -0.144 0.000 0.616 273 A CB -0.683 18.143 19.000 -0.289 0.000 0.823 273 A HN 0.292 nan 8.150 nan 0.000 0.442 274 Y N 0.839 121.121 120.300 -0.030 0.000 2.384 274 Y HA -0.199 4.349 4.550 -0.003 0.000 0.289 274 Y C 2.422 178.323 175.900 0.003 0.000 1.152 274 Y CA 1.273 59.366 58.100 -0.011 0.000 1.258 274 Y CB -0.383 38.078 38.460 0.001 0.000 0.979 274 Y HN 0.451 nan 8.280 nan 0.000 0.549 275 N N -0.464 118.333 118.700 0.162 0.000 2.166 275 N HA -0.175 4.563 4.740 -0.004 0.000 0.186 275 N C 2.025 177.579 175.510 0.073 0.000 1.019 275 N CA 1.705 54.817 53.050 0.104 0.000 0.856 275 N CB -0.467 38.064 38.487 0.072 0.000 0.993 275 N HN 0.330 nan 8.380 nan 0.000 0.426 276 T N -0.497 114.087 114.554 0.051 0.000 2.788 276 T HA -0.035 4.312 4.350 -0.004 0.000 0.268 276 T C 1.631 176.359 174.700 0.047 0.000 1.044 276 T CA 1.191 63.311 62.100 0.034 0.000 1.139 276 T CB -0.209 68.665 68.868 0.010 0.000 0.867 276 T HN 0.037 nan 8.240 nan 0.000 0.454 277 V N 1.056 121.012 119.914 0.071 0.000 3.305 277 V HA 0.099 4.217 4.120 -0.004 0.000 0.269 277 V C 0.915 177.050 176.094 0.070 0.000 1.157 277 V CA 0.668 63.013 62.300 0.075 0.000 1.157 277 V CB 0.116 32.003 31.823 0.106 0.000 0.772 277 V HN 0.315 nan 8.190 nan 0.000 0.498 278 V N 3.086 123.040 119.914 0.067 0.000 2.326 278 V HA 0.343 4.460 4.120 -0.004 0.000 0.254 278 V C -2.296 173.823 176.094 0.041 0.000 1.022 278 V CA -1.081 61.251 62.300 0.054 0.000 1.074 278 V CB 0.861 32.718 31.823 0.056 0.000 1.305 278 V HN 0.368 nan 8.190 nan 0.000 0.506 279 P HA 0.629 nan 4.420 nan 0.000 0.290 279 P C 0.362 177.677 177.300 0.025 0.000 1.302 279 P CA 0.208 63.325 63.100 0.028 0.000 0.893 279 P CB 2.264 33.980 31.700 0.027 0.000 1.272 280 A N -1.179 121.654 122.820 0.020 0.000 3.721 280 A HA -0.292 4.025 4.320 -0.004 0.000 0.270 280 A C 2.017 179.611 177.584 0.017 0.000 1.036 280 A CA 2.214 54.262 52.037 0.018 0.000 1.102 280 A CB -2.997 16.014 19.000 0.019 0.000 1.100 280 A HN 0.721 nan 8.150 nan 0.000 0.887 281 S N -1.474 114.238 115.700 0.019 0.000 2.402 281 S HA 0.400 4.868 4.470 -0.004 0.000 0.229 281 S C 2.747 177.355 174.600 0.014 0.000 1.021 281 S CA 2.294 60.505 58.200 0.018 0.000 0.974 281 S CB -0.562 62.652 63.200 0.022 0.000 0.800 281 S HN 2.733 nan 8.310 nan 0.000 0.484 282 G N -1.521 107.287 108.800 0.014 0.000 2.157 282 G HA2 0.228 4.186 3.960 -0.004 0.000 0.248 282 G HA3 0.228 4.186 3.960 -0.004 0.000 0.248 282 G C 0.162 175.068 174.900 0.009 0.000 0.979 282 G CA 1.162 46.269 45.100 0.011 0.000 0.650 282 G HN 1.484 nan 8.290 nan 0.000 0.529 283 K N -1.146 119.261 120.400 0.011 0.000 2.397 283 K HA 1.124 5.442 4.320 -0.004 0.000 0.253 283 K C -0.242 176.366 176.600 0.012 0.000 0.932 283 K CA 0.375 56.668 56.287 0.010 0.000 0.795 283 K CB 1.929 34.433 32.500 0.007 0.000 1.159 283 K HN 2.027 nan 8.250 nan 0.000 0.424 284 V N -1.581 118.340 119.914 0.011 0.000 3.147 284 V HA 0.965 5.083 4.120 -0.004 0.000 0.306 284 V C -0.341 175.759 176.094 0.011 0.000 1.209 284 V CA -0.243 62.065 62.300 0.013 0.000 1.023 284 V CB 1.022 32.854 31.823 0.014 0.000 1.059 284 V HN 2.395 nan 8.190 nan 0.000 0.435 285 L N 0.357 121.587 121.223 0.012 0.000 3.118 285 L HA 1.025 5.362 4.340 -0.004 0.000 0.269 285 L C 1.061 177.938 176.870 0.013 0.000 0.984 285 L CA 0.285 55.131 54.840 0.010 0.000 1.013 285 L CB 0.751 42.813 42.059 0.005 0.000 1.521 285 L HN 3.017 nan 8.230 nan 0.000 0.400 286 T N -0.202 114.359 114.554 0.012 0.000 4.039 286 T HA 0.434 4.782 4.350 -0.004 0.000 0.352 286 T C 2.214 176.926 174.700 0.021 0.000 0.756 286 T CA 2.033 64.142 62.100 0.015 0.000 1.923 286 T CB -2.093 66.783 68.868 0.013 0.000 1.848 286 T HN 3.356 nan 8.240 nan 0.000 0.835 287 G N -1.378 107.433 108.800 0.019 0.000 2.338 287 G HA2 0.337 4.295 3.960 -0.004 0.000 0.296 287 G HA3 0.337 4.295 3.960 -0.004 0.000 0.296 287 G C 1.445 176.361 174.900 0.027 0.000 1.040 287 G CA 0.873 45.986 45.100 0.022 0.000 1.004 287 G HN 2.773 nan 8.290 nan 0.000 0.509 288 G N -2.153 106.663 108.800 0.027 0.000 4.444 288 G HA2 0.460 4.418 3.960 -0.004 0.000 0.158 288 G HA3 0.460 4.418 3.960 -0.004 0.000 0.158 288 G C 0.887 175.808 174.900 0.035 0.000 1.789 288 G CA 1.042 46.162 45.100 0.032 0.000 0.886 288 G HN 1.845 nan 8.290 nan 0.000 0.284 289 V N 1.713 121.649 119.914 0.036 0.000 2.763 289 V HA 0.518 4.635 4.120 -0.004 0.000 0.306 289 V C -0.197 175.915 176.094 0.030 0.000 1.059 289 V CA 1.211 63.533 62.300 0.038 0.000 1.138 289 V CB 0.913 32.755 31.823 0.033 0.000 0.940 289 V HN 0.488 nan 8.190 nan 0.000 0.489 290 D N 3.562 123.983 120.400 0.035 0.000 2.498 290 D HA 0.709 5.347 4.640 -0.004 0.000 0.247 290 D C 0.157 176.476 176.300 0.031 0.000 1.070 290 D CA 1.027 55.044 54.000 0.030 0.000 0.842 290 D CB 1.707 42.526 40.800 0.031 0.000 1.361 290 D HN 1.871 nan 8.370 nan 0.000 0.484 291 A N 3.784 126.619 122.820 0.024 0.000 5.471 291 A HA -0.241 4.077 4.320 -0.004 0.000 0.292 291 A C -0.010 177.588 177.584 0.023 0.000 2.024 291 A CA 1.296 53.347 52.037 0.024 0.000 0.716 291 A CB -1.591 17.428 19.000 0.032 0.000 1.221 291 A HN 1.103 nan 8.150 nan 0.000 0.364 292 N N -0.894 117.825 118.700 0.032 0.000 2.687 292 N HA 0.598 5.336 4.740 -0.004 0.000 0.275 292 N C 0.180 175.718 175.510 0.047 0.000 1.789 292 N CA 1.079 54.150 53.050 0.035 0.000 0.806 292 N CB 0.272 38.777 38.487 0.029 0.000 1.256 292 N HN 1.444 nan 8.380 nan 0.000 0.500 293 A N 0.657 123.501 122.820 0.039 0.000 1.930 293 A HA 0.021 4.339 4.320 -0.004 0.000 0.217 293 A C 1.931 179.506 177.584 -0.016 0.000 1.175 293 A CA 0.789 52.843 52.037 0.029 0.000 0.627 293 A CB -0.443 18.610 19.000 0.088 0.000 0.815 293 A HN 0.432 nan 8.150 nan 0.000 0.443 294 L N -0.843 120.392 121.223 0.019 0.000 2.079 294 L HA -0.262 4.076 4.340 -0.004 0.000 0.210 294 L C 2.718 179.576 176.870 -0.020 0.000 1.081 294 L CA 1.782 56.626 54.840 0.007 0.000 0.752 294 L CB -0.857 41.168 42.059 -0.056 0.000 0.896 294 L HN 0.707 nan 8.230 nan 0.000 0.433 295 H N 0.788 119.807 119.070 -0.084 0.000 2.387 295 H HA -0.169 4.385 4.556 -0.002 0.000 0.299 295 H C 2.394 177.665 175.328 -0.096 0.000 1.090 295 H CA 1.619 57.619 56.048 -0.080 0.000 1.332 295 H CB 0.165 29.885 29.762 -0.070 0.000 1.386 295 H HN 0.256 nan 8.280 nan 0.000 0.516 296 R N 0.151 120.274 120.500 -0.628 0.000 2.070 296 R HA -0.062 4.276 4.340 -0.004 0.000 0.233 296 R C -0.490 175.465 176.300 -0.576 0.000 1.137 296 R CA 1.807 57.415 56.100 -0.821 0.000 0.945 296 R CB -0.792 28.872 30.300 -1.060 0.000 0.845 296 R HN 0.421 nan 8.270 nan 0.000 0.430 297 P HA -0.126 nan 4.420 nan 0.000 0.218 297 P C 0.528 178.102 177.300 0.456 0.000 1.149 297 P CA 1.307 64.520 63.100 0.189 0.000 0.817 297 P CB 0.086 32.014 31.700 0.380 0.000 0.785 298 K N -0.586 119.967 120.400 0.254 0.000 2.097 298 K HA -0.128 4.190 4.320 -0.004 0.000 0.205 298 K C 2.319 179.042 176.600 0.205 0.000 1.050 298 K CA 1.002 57.435 56.287 0.243 0.000 0.938 298 K CB -0.161 32.334 32.500 -0.009 0.000 0.718 298 K HN -0.145 nan 8.250 nan 0.000 0.442 299 R N 0.675 121.226 120.500 0.084 0.000 2.081 299 R HA -0.160 4.177 4.340 -0.004 0.000 0.235 299 R C 1.968 178.370 176.300 0.169 0.000 1.131 299 R CA 1.477 57.627 56.100 0.084 0.000 0.960 299 R CB -0.601 29.661 30.300 -0.063 0.000 0.856 299 R HN 0.228 nan 8.270 nan 0.000 0.436 300 F N -0.368 119.625 119.950 0.073 0.000 2.146 300 F HA -0.063 4.461 4.527 -0.005 0.000 0.298 300 F C 1.752 177.648 175.800 0.159 0.000 1.096 300 F CA 1.346 59.403 58.000 0.095 0.000 1.275 300 F CB -0.616 38.444 39.000 0.101 0.000 1.008 300 F HN 0.091 nan 8.300 nan 0.000 0.480 301 F N 1.061 120.829 119.950 -0.302 0.000 2.084 301 F HA 0.045 4.570 4.527 -0.003 0.000 0.296 301 F C 2.449 178.131 175.800 -0.198 0.000 1.111 301 F CA 1.432 59.199 58.000 -0.388 0.000 1.224 301 F CB -0.841 38.194 39.000 0.058 0.000 0.991 301 F HN 0.013 nan 8.300 nan 0.000 0.471 302 G N -0.341 108.660 108.800 0.336 0.000 2.527 302 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.219 302 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.219 302 G C 1.641 176.619 174.900 0.131 0.000 1.117 302 G CA 0.657 45.888 45.100 0.218 0.000 0.759 302 G HN 0.573 nan 8.290 nan 0.000 0.556 303 A N 0.844 123.712 122.820 0.080 0.000 1.902 303 A HA 0.455 4.773 4.320 -0.004 0.000 0.217 303 A C 1.923 179.598 177.584 0.152 0.000 1.181 303 A CA 1.234 53.374 52.037 0.173 0.000 0.623 303 A CB -0.655 18.393 19.000 0.081 0.000 0.818 303 A HN 0.979 nan 8.150 nan 0.000 0.443 304 A N 0.354 123.159 122.820 -0.024 0.000 2.540 304 A HA 0.467 4.784 4.320 -0.004 0.000 0.239 304 A C 0.642 178.229 177.584 0.005 0.000 1.061 304 A CA 0.650 52.662 52.037 -0.042 0.000 0.758 304 A CB -0.139 18.756 19.000 -0.175 0.000 0.991 304 A HN 0.917 nan 8.150 nan 0.000 0.502 305 R N 1.721 122.217 120.500 -0.006 0.000 2.780 305 R HA 0.295 4.633 4.340 -0.004 0.000 0.280 305 R C -1.623 174.652 176.300 -0.041 0.000 1.016 305 R CA -0.820 55.261 56.100 -0.033 0.000 0.854 305 R CB 0.689 30.946 30.300 -0.073 0.000 1.293 305 R HN 0.660 nan 8.270 nan 0.000 0.483 306 N N 0.964 119.633 118.700 -0.052 0.000 2.399 306 N HA 0.391 5.129 4.740 -0.004 0.000 0.295 306 N C -1.225 174.249 175.510 -0.061 0.000 1.048 306 N CA -0.399 52.625 53.050 -0.044 0.000 0.886 306 N CB 2.027 40.498 38.487 -0.025 0.000 1.185 306 N HN 0.340 nan 8.380 nan 0.000 0.487 307 V N 2.872 122.754 119.914 -0.054 0.000 2.581 307 V HA 0.174 4.291 4.120 -0.004 0.000 0.303 307 V C 1.387 177.455 176.094 -0.043 0.000 1.041 307 V CA -0.534 61.726 62.300 -0.066 0.000 0.907 307 V CB 1.712 33.491 31.823 -0.072 0.000 0.994 307 V HN 0.796 nan 8.190 nan 0.000 0.442 308 E N 1.954 122.127 120.200 -0.045 0.000 2.158 308 E HA -0.135 4.213 4.350 -0.004 0.000 0.191 308 E C 1.549 178.135 176.600 -0.024 0.000 0.982 308 E CA 0.798 57.180 56.400 -0.030 0.000 0.823 308 E CB 0.385 30.067 29.700 -0.030 0.000 0.766 308 E HN 0.810 nan 8.360 nan 0.000 0.468 309 E N 0.234 120.416 120.200 -0.030 0.000 2.051 309 E HA -0.002 4.346 4.350 -0.004 0.000 0.192 309 E C 1.110 177.703 176.600 -0.012 0.000 0.991 309 E CA 1.199 57.587 56.400 -0.021 0.000 0.799 309 E CB -0.206 29.479 29.700 -0.025 0.000 0.748 309 E HN 0.268 nan 8.360 nan 0.000 0.449 310 G N -1.259 107.534 108.800 -0.012 0.000 2.347 310 G HA2 0.415 4.373 3.960 -0.004 0.000 0.303 310 G HA3 0.415 4.373 3.960 -0.004 0.000 0.303 310 G C -0.011 174.891 174.900 0.002 0.000 1.481 310 G CA 0.026 45.125 45.100 -0.003 0.000 0.914 310 G HN 0.560 nan 8.290 nan 0.000 0.638 311 G N -0.799 108.004 108.800 0.005 0.000 2.752 311 G HA2 0.457 4.415 3.960 -0.004 0.000 0.234 311 G HA3 0.457 4.415 3.960 -0.004 0.000 0.234 311 G C 0.324 175.224 174.900 -0.001 0.000 1.367 311 G CA 0.979 46.084 45.100 0.008 0.000 0.879 311 G HN 2.950 nan 8.290 nan 0.000 0.563 312 S N -2.295 113.407 115.700 0.003 0.000 2.627 312 S HA 0.660 5.128 4.470 -0.004 0.000 0.268 312 S C -1.581 173.025 174.600 0.010 0.000 1.130 312 S CA -0.016 58.182 58.200 -0.003 0.000 0.819 312 S CB 1.891 65.077 63.200 -0.023 0.000 1.100 312 S HN 2.235 nan 8.310 nan 0.000 0.465 313 L N 2.162 123.391 121.223 0.011 0.000 2.406 313 L HA 0.743 5.081 4.340 -0.004 0.000 0.270 313 L C -0.282 176.562 176.870 -0.043 0.000 0.982 313 L CA 0.281 55.125 54.840 0.007 0.000 0.843 313 L CB 1.752 43.865 42.059 0.090 0.000 1.225 313 L HN 1.114 nan 8.230 nan 0.000 0.412 314 T N 3.104 117.615 114.554 -0.071 0.000 2.824 314 T HA 0.784 5.131 4.350 -0.004 0.000 0.280 314 T C -0.263 174.343 174.700 -0.158 0.000 0.995 314 T CA -0.476 61.564 62.100 -0.099 0.000 1.009 314 T CB 1.017 69.837 68.868 -0.080 0.000 0.955 314 T HN 0.434 nan 8.240 nan 0.000 0.452 315 I N 4.080 124.503 120.570 -0.245 0.000 2.478 315 I HA 0.408 4.576 4.170 -0.004 0.000 0.287 315 I C -0.870 175.034 176.117 -0.355 0.000 1.042 315 I CA -1.139 59.942 61.300 -0.364 0.000 1.067 315 I CB 1.820 39.424 38.000 -0.660 0.000 1.233 315 I HN 0.511 nan 8.210 nan 0.000 0.431 316 I N 5.203 125.641 120.570 -0.220 0.000 2.406 316 I HA 0.750 4.918 4.170 -0.004 0.000 0.290 316 I C 0.123 176.172 176.117 -0.113 0.000 0.999 316 I CA -0.467 60.749 61.300 -0.140 0.000 1.124 316 I CB 1.502 39.462 38.000 -0.067 0.000 1.289 316 I HN 0.617 nan 8.210 nan 0.000 0.441 317 A N 3.942 126.717 122.820 -0.074 0.000 2.527 317 A HA 0.835 5.153 4.320 -0.004 0.000 0.293 317 A C -0.311 177.277 177.584 0.006 0.000 1.117 317 A CA -0.559 51.458 52.037 -0.033 0.000 0.723 317 A CB 1.714 20.688 19.000 -0.045 0.000 1.313 317 A HN 0.703 nan 8.150 nan 0.000 0.411 318 T N -0.388 114.171 114.554 0.007 0.000 2.743 318 T HA 0.679 5.027 4.350 -0.004 0.000 0.292 318 T C -0.012 174.701 174.700 0.021 0.000 0.972 318 T CA 0.168 62.276 62.100 0.012 0.000 0.967 318 T CB 0.937 69.811 68.868 0.010 0.000 0.926 318 T HN 1.644 nan 8.240 nan 0.000 0.459 319 A N 4.135 126.974 122.820 0.033 0.000 2.309 319 A HA 0.693 5.011 4.320 -0.004 0.000 0.298 319 A C -0.377 177.223 177.584 0.027 0.000 1.165 319 A CA -0.877 51.197 52.037 0.062 0.000 0.821 319 A CB 0.584 19.674 19.000 0.150 0.000 1.102 319 A HN 0.871 nan 8.150 nan 0.000 0.500 320 L N 4.551 125.797 121.223 0.038 0.000 2.287 320 L HA 0.746 5.084 4.340 -0.004 0.000 0.287 320 L C -0.281 176.585 176.870 -0.008 0.000 1.022 320 L CA -0.269 54.578 54.840 0.011 0.000 0.814 320 L CB 0.489 42.562 42.059 0.024 0.000 1.217 320 L HN 0.685 nan 8.230 nan 0.000 0.420 321 I N 0.115 120.649 120.570 -0.062 0.000 3.343 321 I HA 0.615 4.783 4.170 -0.004 0.000 0.315 321 I C 0.073 176.155 176.117 -0.058 0.000 1.153 321 I CA -0.795 60.446 61.300 -0.098 0.000 0.952 321 I CB 1.703 39.524 38.000 -0.298 0.000 1.287 321 I HN 0.507 nan 8.210 nan 0.000 0.472 322 D N 0.747 121.117 120.400 -0.049 0.000 3.070 322 D HA -0.224 4.414 4.640 -0.004 0.000 0.220 322 D C 1.325 177.620 176.300 -0.009 0.000 1.176 322 D CA 1.603 55.589 54.000 -0.023 0.000 0.924 322 D CB -0.609 40.176 40.800 -0.024 0.000 1.124 322 D HN 1.049 nan 8.370 nan 0.000 0.411 323 T N -3.520 111.031 114.554 -0.004 0.000 2.821 323 T HA 0.176 4.524 4.350 -0.004 0.000 0.267 323 T C 1.889 176.592 174.700 0.005 0.000 1.046 323 T CA 2.215 64.316 62.100 0.003 0.000 1.139 323 T CB -0.071 68.803 68.868 0.010 0.000 0.871 323 T HN 1.028 nan 8.240 nan 0.000 0.454 324 G N 0.112 108.918 108.800 0.010 0.000 2.184 324 G HA2 -0.139 3.819 3.960 -0.004 0.000 0.206 324 G HA3 -0.139 3.819 3.960 -0.004 0.000 0.206 324 G C 0.127 175.036 174.900 0.015 0.000 0.995 324 G CA 0.290 45.396 45.100 0.011 0.000 0.651 324 G HN 0.982 nan 8.290 nan 0.000 0.511 325 S N 0.274 115.986 115.700 0.020 0.000 2.509 325 S HA 0.702 5.170 4.470 -0.004 0.000 0.297 325 S C 0.756 175.377 174.600 0.035 0.000 1.118 325 S CA -0.362 57.853 58.200 0.024 0.000 1.074 325 S CB 0.873 64.087 63.200 0.023 0.000 1.038 325 S HN 0.434 nan 8.310 nan 0.000 0.498 329 E N 1.207 121.484 120.200 0.128 0.000 2.107 329 E HA 0.007 4.355 4.350 -0.004 0.000 0.191 329 E C 2.278 178.983 176.600 0.175 0.000 0.982 329 E CA 0.630 57.133 56.400 0.173 0.000 0.809 329 E CB 0.069 29.843 29.700 0.123 0.000 0.756 329 E HN 0.155 nan 8.360 nan 0.000 0.459 330 V N 1.962 121.942 119.914 0.109 0.000 2.343 330 V HA -0.215 3.903 4.120 -0.004 0.000 0.247 330 V C 2.440 178.572 176.094 0.062 0.000 1.051 330 V CA 1.312 63.649 62.300 0.063 0.000 1.036 330 V CB -0.462 31.384 31.823 0.038 0.000 0.654 330 V HN 0.194 nan 8.190 nan 0.000 0.451 331 I N -0.664 119.985 120.570 0.132 0.000 2.226 331 I HA -0.278 3.890 4.170 -0.004 0.000 0.245 331 I C 2.490 178.793 176.117 0.309 0.000 1.100 331 I CA 2.051 63.478 61.300 0.212 0.000 1.374 331 I CB -0.490 37.684 38.000 0.290 0.000 1.057 331 I HN 0.444 nan 8.210 nan 0.000 0.413 332 Y N 1.981 122.388 120.300 0.179 0.000 2.224 332 Y HA -0.287 4.261 4.550 -0.003 0.000 0.289 332 Y C 2.359 178.335 175.900 0.127 0.000 1.146 332 Y CA 1.913 60.122 58.100 0.181 0.000 1.182 332 Y CB -0.486 38.047 38.460 0.122 0.000 0.983 332 Y HN 0.159 nan 8.280 nan 0.000 0.524 333 E N -0.005 120.065 120.200 -0.218 0.000 2.110 333 E HA -0.191 4.156 4.350 -0.004 0.000 0.193 333 E C 1.998 178.410 176.600 -0.314 0.000 0.988 333 E CA 1.481 57.674 56.400 -0.345 0.000 0.804 333 E CB -0.020 29.591 29.700 -0.149 0.000 0.745 333 E HN 0.423 nan 8.360 nan 0.000 0.458 334 E N -0.285 119.732 120.200 -0.306 0.000 2.077 334 E HA -0.164 4.183 4.350 -0.004 0.000 0.193 334 E C 1.572 177.779 176.600 -0.656 0.000 0.989 334 E CA 1.033 57.122 56.400 -0.517 0.000 0.800 334 E CB -0.260 29.008 29.700 -0.720 0.000 0.746 334 E HN 0.412 nan 8.360 nan 0.000 0.452 335 F N 0.421 120.229 119.950 -0.236 0.000 2.765 335 F HA 0.197 4.723 4.527 -0.001 0.000 0.302 335 F C 2.078 177.684 175.800 -0.322 0.000 1.111 335 F CA -0.030 57.750 58.000 -0.367 0.000 1.359 335 F CB 0.110 38.915 39.000 -0.326 0.000 1.097 335 F HN -0.132 nan 8.300 nan 0.000 0.577 336 K N 0.507 120.774 120.400 -0.222 0.000 2.057 336 K HA -0.077 4.241 4.320 -0.004 0.000 0.207 336 K C 2.255 178.761 176.600 -0.156 0.000 1.049 336 K CA 1.361 57.492 56.287 -0.260 0.000 0.931 336 K CB -0.486 31.733 32.500 -0.470 0.000 0.714 336 K HN 0.401 nan 8.250 nan 0.000 0.440 337 G N -0.288 108.407 108.800 -0.174 0.000 2.887 337 G HA2 -0.113 3.845 3.960 -0.004 0.000 0.211 337 G HA3 -0.113 3.845 3.960 -0.004 0.000 0.211 337 G C 1.372 176.196 174.900 -0.126 0.000 1.152 337 G CA 0.727 45.753 45.100 -0.124 0.000 0.769 337 G HN 0.405 nan 8.290 nan 0.000 0.541 338 T N -0.754 113.681 114.554 -0.198 0.000 2.809 338 T HA 0.200 4.548 4.350 -0.004 0.000 0.260 338 T C 1.701 176.301 174.700 -0.167 0.000 1.039 338 T CA 0.601 62.566 62.100 -0.226 0.000 1.141 338 T CB -0.542 68.082 68.868 -0.406 0.000 0.869 338 T HN 0.243 nan 8.240 nan 0.000 0.437 339 G N 2.565 111.254 108.800 -0.185 0.000 2.391 339 G HA2 0.251 4.209 3.960 -0.004 0.000 0.234 339 G HA3 0.251 4.209 3.960 -0.004 0.000 0.234 339 G C 0.008 174.949 174.900 0.068 0.000 1.284 339 G CA -0.412 44.699 45.100 0.018 0.000 0.873 339 G HN 0.555 nan 8.290 nan 0.000 0.549 343 L N 3.973 125.182 121.223 -0.023 0.000 2.439 343 L HA 0.517 4.854 4.340 -0.004 0.000 0.270 343 L C -1.559 175.249 176.870 -0.104 0.000 0.972 343 L CA -0.237 54.598 54.840 -0.007 0.000 0.836 343 L CB 1.639 43.699 42.059 0.000 0.000 1.255 343 L HN 0.615 nan 8.230 nan 0.000 0.404 344 H N 3.836 122.929 119.070 0.039 0.000 2.573 344 H HA 0.821 5.375 4.556 -0.004 0.000 0.351 344 H C -1.234 174.118 175.328 0.040 0.000 1.163 344 H CA -0.426 55.644 56.048 0.036 0.000 1.205 344 H CB 1.910 31.690 29.762 0.029 0.000 1.605 344 H HN 0.371 nan 8.280 nan 0.000 0.525 345 L N 1.599 122.908 121.223 0.144 0.000 2.409 345 L HA 0.338 4.676 4.340 -0.004 0.000 0.272 345 L C -0.394 176.534 176.870 0.098 0.000 0.980 345 L CA -0.551 54.355 54.840 0.110 0.000 0.826 345 L CB 1.939 44.050 42.059 0.086 0.000 1.268 345 L HN 0.714 nan 8.230 nan 0.000 0.407 346 S N 2.793 118.543 115.700 0.084 0.000 2.554 346 S HA 0.437 4.905 4.470 -0.004 0.000 0.278 346 S C 1.023 175.652 174.600 0.048 0.000 1.242 346 S CA -0.498 57.736 58.200 0.057 0.000 1.051 346 S CB 1.339 64.565 63.200 0.043 0.000 0.986 346 S HN 0.732 nan 8.310 nan 0.000 0.502 347 R N 2.546 123.068 120.500 0.036 0.000 2.115 347 R HA -0.028 4.310 4.340 -0.004 0.000 0.226 347 R C 1.616 177.926 176.300 0.018 0.000 1.100 347 R CA 1.335 57.454 56.100 0.032 0.000 0.980 347 R CB -0.272 30.042 30.300 0.024 0.000 0.875 347 R HN 0.784 nan 8.270 nan 0.000 0.445 348 K N 0.492 120.897 120.400 0.009 0.000 2.026 348 K HA -0.100 4.217 4.320 -0.004 0.000 0.208 348 K C 2.042 178.631 176.600 -0.018 0.000 1.048 348 K CA 1.826 58.111 56.287 -0.003 0.000 0.929 348 K CB -0.248 32.251 32.500 -0.001 0.000 0.713 348 K HN 0.187 nan 8.250 nan 0.000 0.439 349 I N 1.310 121.870 120.570 -0.016 0.000 2.286 349 I HA -0.278 3.889 4.170 -0.004 0.000 0.248 349 I C 2.502 178.557 176.117 -0.103 0.000 1.115 349 I CA 1.030 62.302 61.300 -0.047 0.000 1.392 349 I CB -0.447 37.541 38.000 -0.021 0.000 1.065 349 I HN 0.197 nan 8.210 nan 0.000 0.418 350 A N 0.564 123.353 122.820 -0.051 0.000 1.933 350 A HA -0.208 4.110 4.320 -0.004 0.000 0.218 350 A C 2.193 179.727 177.584 -0.084 0.000 1.175 350 A CA 1.549 53.555 52.037 -0.051 0.000 0.628 350 A CB -0.493 18.564 19.000 0.095 0.000 0.814 350 A HN 0.464 nan 8.150 nan 0.000 0.444 351 E N -0.635 119.538 120.200 -0.046 0.000 2.150 351 E HA -0.183 4.164 4.350 -0.004 0.000 0.193 351 E C 1.871 178.425 176.600 -0.076 0.000 0.985 351 E CA 1.214 57.591 56.400 -0.038 0.000 0.814 351 E CB -0.097 29.593 29.700 -0.018 0.000 0.752 351 E HN 0.517 nan 8.360 nan 0.000 0.466 352 K N 0.849 121.186 120.400 -0.105 0.000 2.442 352 K HA -0.111 4.207 4.320 -0.004 0.000 0.198 352 K C 0.265 176.746 176.600 -0.198 0.000 1.042 352 K CA 0.478 56.693 56.287 -0.120 0.000 0.958 352 K CB 0.124 32.559 32.500 -0.108 0.000 0.766 352 K HN -0.127 nan 8.250 nan 0.000 0.474 353 R N -1.479 118.831 120.500 -0.317 0.000 3.875 353 R HA -0.119 4.219 4.340 -0.004 0.000 0.321 353 R C -1.222 174.596 176.300 -0.803 0.000 1.196 353 R CA 0.850 56.609 56.100 -0.569 0.000 0.868 353 R CB -2.677 27.484 30.300 -0.232 0.000 1.333 353 R HN 0.029 nan 8.270 nan 0.000 0.522 354 V N 2.191 121.732 119.914 -0.623 0.000 2.389 354 V HA 0.352 4.469 4.120 -0.004 0.000 0.264 354 V C 0.151 175.951 176.094 -0.491 0.000 1.049 354 V CA 0.125 62.170 62.300 -0.425 0.000 0.932 354 V CB 0.182 31.891 31.823 -0.189 0.000 1.011 354 V HN 0.063 nan 8.190 nan 0.000 0.475 355 F N 6.343 126.299 119.950 0.009 0.000 2.495 355 F HA 0.628 5.152 4.527 -0.004 0.000 0.327 355 F C -1.527 174.277 175.800 0.006 0.000 1.103 355 F CA -2.936 55.069 58.000 0.010 0.000 0.949 355 F CB 1.189 40.193 39.000 0.006 0.000 1.142 355 F HN 0.328 nan 8.300 nan 0.000 0.457 356 P HA 0.236 nan 4.420 nan 0.000 0.272 356 P C -0.487 176.919 177.300 0.177 0.000 1.230 356 P CA -0.365 62.866 63.100 0.219 0.000 0.788 356 P CB 1.092 32.868 31.700 0.127 0.000 0.949 357 A N 2.040 124.978 122.820 0.197 0.000 2.577 357 A HA 0.259 4.577 4.320 -0.004 0.000 0.280 357 A C 0.897 178.545 177.584 0.108 0.000 1.331 357 A CA -0.447 51.663 52.037 0.123 0.000 0.935 357 A CB -0.964 18.122 19.000 0.144 0.000 1.082 357 A HN 0.474 nan 8.150 nan 0.000 0.525 358 I N 0.445 121.084 120.570 0.115 0.000 2.692 358 I HA -0.021 4.147 4.170 -0.004 0.000 0.284 358 I C 0.190 176.389 176.117 0.137 0.000 1.159 358 I CA -0.005 61.369 61.300 0.124 0.000 1.423 358 I CB 0.639 38.717 38.000 0.129 0.000 1.380 358 I HN 0.128 nan 8.210 nan 0.000 0.580 359 D N 5.785 126.271 120.400 0.143 0.000 2.558 359 D HA -0.024 4.614 4.640 -0.004 0.000 0.221 359 D C 0.815 177.204 176.300 0.148 0.000 1.143 359 D CA -0.091 53.989 54.000 0.133 0.000 1.010 359 D CB 0.071 40.940 40.800 0.114 0.000 1.068 359 D HN 0.441 nan 8.370 nan 0.000 0.511 360 Y N 3.912 124.242 120.300 0.050 0.000 2.096 360 Y HA -0.367 4.181 4.550 -0.003 0.000 0.278 360 Y C 1.619 177.539 175.900 0.034 0.000 1.192 360 Y CA 1.958 60.086 58.100 0.047 0.000 1.143 360 Y CB -0.044 38.449 38.460 0.054 0.000 0.963 360 Y HN 0.305 nan 8.280 nan 0.000 0.505 361 N N 0.274 119.005 118.700 0.052 0.000 2.084 361 N HA -0.161 4.577 4.740 -0.004 0.000 0.190 361 N C 1.901 177.338 175.510 -0.121 0.000 1.030 361 N CA 1.819 54.819 53.050 -0.084 0.000 0.849 361 N CB -0.430 38.012 38.487 -0.075 0.000 1.012 361 N HN 0.468 nan 8.380 nan 0.000 0.423 362 R N 0.562 121.012 120.500 -0.083 0.000 2.115 362 R HA 0.097 4.435 4.340 -0.004 0.000 0.230 362 R C 0.520 176.854 176.300 0.057 0.000 1.111 362 R CA 0.333 56.381 56.100 -0.088 0.000 0.976 362 R CB -0.107 29.997 30.300 -0.327 0.000 0.870 362 R HN 0.056 nan 8.270 nan 0.000 0.445 363 S N -0.142 115.577 115.700 0.031 0.000 2.572 363 S HA 0.455 4.923 4.470 -0.004 0.000 0.279 363 S C 0.321 174.880 174.600 -0.069 0.000 1.341 363 S CA 0.045 58.259 58.200 0.023 0.000 1.043 363 S CB 1.635 64.820 63.200 -0.025 0.000 0.887 363 S HN 0.507 nan 8.310 nan 0.000 0.516 364 G N 0.900 109.685 108.800 -0.025 0.000 2.402 364 G HA2 0.424 4.381 3.960 -0.004 0.000 0.301 364 G HA3 0.424 4.381 3.960 -0.004 0.000 0.301 364 G C -1.274 173.628 174.900 0.003 0.000 1.615 364 G CA -0.783 44.293 45.100 -0.041 0.000 0.889 364 G HN 0.601 nan 8.290 nan 0.000 0.647 365 T N 1.029 115.577 114.554 -0.009 0.000 2.829 365 T HA 0.566 4.914 4.350 -0.004 0.000 0.280 365 T C 0.468 175.192 174.700 0.039 0.000 0.999 365 T CA -0.512 61.598 62.100 0.017 0.000 0.983 365 T CB 1.550 70.417 68.868 -0.002 0.000 0.968 365 T HN 0.568 nan 8.240 nan 0.000 0.446 366 R N 1.884 122.418 120.500 0.058 0.000 2.490 366 R HA 0.247 4.585 4.340 -0.004 0.000 0.280 366 R C -0.181 176.144 176.300 0.040 0.000 1.077 366 R CA -0.300 55.839 56.100 0.064 0.000 1.065 366 R CB 0.190 30.539 30.300 0.082 0.000 1.003 366 R HN 0.374 nan 8.270 nan 0.000 0.470 367 K N 1.712 122.115 120.400 0.004 0.000 3.393 367 K HA -0.183 4.135 4.320 -0.004 0.000 0.272 367 K C 0.341 176.925 176.600 -0.026 0.000 1.004 367 K CA 1.432 57.675 56.287 -0.073 0.000 0.764 367 K CB -1.058 31.282 32.500 -0.267 0.000 1.373 367 K HN 0.845 nan 8.250 nan 0.000 0.458 368 E N -0.216 119.990 120.200 0.010 0.000 2.435 368 E HA -0.138 4.210 4.350 -0.004 0.000 0.195 368 E C 1.278 177.875 176.600 -0.005 0.000 1.029 368 E CA 0.748 57.142 56.400 -0.010 0.000 0.865 368 E CB 0.022 29.695 29.700 -0.046 0.000 0.833 368 E HN 0.669 nan 8.360 nan 0.000 0.510 369 E N 2.407 122.621 120.200 0.022 0.000 2.077 369 E HA -0.220 4.128 4.350 -0.004 0.000 0.193 369 E C 2.128 178.731 176.600 0.005 0.000 0.989 369 E CA 1.499 57.919 56.400 0.033 0.000 0.800 369 E CB -0.448 29.279 29.700 0.045 0.000 0.746 369 E HN 0.442 nan 8.360 nan 0.000 0.452 370 L N -1.000 120.215 121.223 -0.013 0.000 2.341 370 L HA 0.105 4.443 4.340 -0.004 0.000 0.214 370 L C 2.226 179.093 176.870 -0.004 0.000 1.115 370 L CA 0.785 55.620 54.840 -0.009 0.000 0.820 370 L CB -0.562 41.489 42.059 -0.014 0.000 0.944 370 L HN -0.038 nan 8.230 nan 0.000 0.452 371 L N -0.832 120.386 121.223 -0.009 0.000 2.240 371 L HA 0.149 4.487 4.340 -0.004 0.000 0.211 371 L C 1.187 178.044 176.870 -0.021 0.000 1.106 371 L CA 1.241 56.073 54.840 -0.013 0.000 0.793 371 L CB -0.329 41.721 42.059 -0.016 0.000 0.927 371 L HN 0.421 nan 8.230 nan 0.000 0.446 372 T N -2.309 112.229 114.554 -0.027 0.000 2.916 372 T HA 0.348 4.696 4.350 -0.004 0.000 0.292 372 T C -0.304 174.380 174.700 -0.026 0.000 1.055 372 T CA -0.482 61.594 62.100 -0.040 0.000 1.009 372 T CB 1.502 70.325 68.868 -0.075 0.000 1.118 372 T HN -0.007 nan 8.240 nan 0.000 0.497 373 T N 1.989 116.524 114.554 -0.031 0.000 2.909 373 T HA 0.197 4.545 4.350 -0.004 0.000 0.289 373 T C 1.758 176.453 174.700 -0.009 0.000 1.005 373 T CA -0.435 61.657 62.100 -0.012 0.000 1.084 373 T CB 0.967 69.830 68.868 -0.008 0.000 0.975 373 T HN 0.705 nan 8.240 nan 0.000 0.509 374 Q N 3.606 123.417 119.800 0.019 0.000 2.118 374 Q HA -0.237 4.101 4.340 -0.004 0.000 0.211 374 Q C 1.518 177.543 176.000 0.042 0.000 0.998 374 Q CA 2.210 58.038 55.803 0.042 0.000 0.872 374 Q CB -0.550 28.220 28.738 0.053 0.000 0.925 374 Q HN 0.929 nan 8.270 nan 0.000 0.414 375 E N 1.319 121.538 120.200 0.032 0.000 2.051 375 E HA -0.212 4.136 4.350 -0.004 0.000 0.192 375 E C 1.938 178.471 176.600 -0.112 0.000 0.991 375 E CA 1.466 57.886 56.400 0.034 0.000 0.799 375 E CB -0.488 29.264 29.700 0.087 0.000 0.748 375 E HN 0.642 nan 8.360 nan 0.000 0.449 376 E N 0.394 120.488 120.200 -0.177 0.000 2.070 376 E HA -0.189 4.159 4.350 -0.004 0.000 0.197 376 E C 2.129 178.609 176.600 -0.200 0.000 1.004 376 E CA 0.942 57.181 56.400 -0.269 0.000 0.805 376 E CB -0.069 29.516 29.700 -0.192 0.000 0.744 376 E HN 0.113 nan 8.360 nan 0.000 0.451 377 L N 1.136 122.294 121.223 -0.107 0.000 2.017 377 L HA -0.219 4.119 4.340 -0.004 0.000 0.208 377 L C 2.188 179.055 176.870 -0.004 0.000 1.073 377 L CA 1.791 56.572 54.840 -0.098 0.000 0.745 377 L CB -0.547 41.541 42.059 0.048 0.000 0.894 377 L HN 0.181 nan 8.230 nan 0.000 0.432 378 Q N -0.300 119.575 119.800 0.125 0.000 2.096 378 Q HA -0.217 4.121 4.340 -0.004 0.000 0.204 378 Q C 1.199 177.310 176.000 0.186 0.000 0.982 378 Q CA 1.333 57.273 55.803 0.228 0.000 0.850 378 Q CB -0.227 28.625 28.738 0.191 0.000 0.901 378 Q HN 0.463 nan 8.270 nan 0.000 0.422 382 I N 1.273 122.049 120.570 0.345 0.000 2.361 382 I HA -0.280 3.888 4.170 -0.004 0.000 0.251 382 I C 2.142 178.405 176.117 0.243 0.000 1.133 382 I CA 1.435 62.889 61.300 0.256 0.000 1.413 382 I CB -0.014 38.118 38.000 0.219 0.000 1.073 382 I HN 0.095 nan 8.210 nan 0.000 0.424 383 L N 1.052 122.416 121.223 0.234 0.000 1.994 383 L HA -0.206 4.132 4.340 -0.004 0.000 0.208 383 L C 2.639 179.704 176.870 0.324 0.000 1.071 383 L CA 1.768 56.747 54.840 0.232 0.000 0.745 383 L CB -0.857 41.315 42.059 0.189 0.000 0.892 383 L HN 0.140 nan 8.230 nan 0.000 0.431 384 R N 0.098 120.839 120.500 0.402 0.000 2.094 384 R HA -0.239 4.099 4.340 -0.004 0.000 0.239 384 R C 2.353 178.899 176.300 0.410 0.000 1.137 384 R CA 1.891 58.285 56.100 0.491 0.000 0.943 384 R CB -0.763 29.860 30.300 0.538 0.000 0.850 384 R HN 0.480 nan 8.270 nan 0.000 0.433 385 K N 0.750 121.352 120.400 0.338 0.000 2.044 385 K HA -0.161 4.156 4.320 -0.004 0.000 0.210 385 K C 2.139 178.851 176.600 0.186 0.000 1.049 385 K CA 1.612 58.039 56.287 0.235 0.000 0.927 385 K CB -0.256 32.353 32.500 0.183 0.000 0.713 385 K HN 0.176 nan 8.250 nan 0.000 0.443 386 I N 0.331 121.000 120.570 0.164 0.000 2.617 386 I HA -0.180 3.988 4.170 -0.004 0.000 0.256 386 I C 1.386 177.522 176.117 0.031 0.000 1.167 386 I CA 0.764 62.111 61.300 0.078 0.000 1.469 386 I CB 0.212 38.253 38.000 0.068 0.000 1.098 386 I HN 0.146 nan 8.210 nan 0.000 0.436 387 I N 0.044 120.677 120.570 0.105 0.000 3.030 387 I HA -0.149 4.019 4.170 -0.004 0.000 0.270 387 I C 2.289 178.500 176.117 0.157 0.000 1.211 387 I CA 0.656 61.985 61.300 0.048 0.000 1.479 387 I CB -0.907 37.054 38.000 -0.066 0.000 1.105 387 I HN 0.265 nan 8.210 nan 0.000 0.447 388 H N 1.896 121.053 119.070 0.145 0.000 2.292 388 H HA -0.101 4.453 4.556 -0.004 0.000 0.292 388 H C -1.127 174.242 175.328 0.068 0.000 1.100 388 H CA 1.545 57.672 56.048 0.131 0.000 1.238 388 H CB -1.300 28.531 29.762 0.115 0.000 1.355 388 H HN 0.160 nan 8.280 nan 0.000 0.484 392 E N -0.085 120.133 120.200 0.031 0.000 2.038 392 E HA -0.147 4.201 4.350 -0.004 0.000 0.195 392 E C 2.291 178.916 176.600 0.041 0.000 1.000 392 E CA 1.449 57.876 56.400 0.045 0.000 0.803 392 E CB -0.012 29.710 29.700 0.036 0.000 0.750 392 E HN 0.467 nan 8.360 nan 0.000 0.448 393 I N 2.111 122.695 120.570 0.022 0.000 2.127 393 I HA -0.248 3.920 4.170 -0.004 0.000 0.241 393 I C 1.883 178.016 176.117 0.025 0.000 1.075 393 I CA 1.478 62.785 61.300 0.012 0.000 1.334 393 I CB -1.163 36.836 38.000 -0.002 0.000 1.040 393 I HN 0.077 nan 8.210 nan 0.000 0.405 394 D N 1.399 121.815 120.400 0.027 0.000 2.092 394 D HA -0.057 4.581 4.640 -0.004 0.000 0.193 394 D C 1.431 177.780 176.300 0.082 0.000 0.994 394 D CA 1.217 55.240 54.000 0.038 0.000 0.828 394 D CB -0.342 40.465 40.800 0.010 0.000 0.963 394 D HN 0.337 nan 8.370 nan 0.000 0.450 398 F N 2.776 122.700 119.950 -0.042 0.000 2.063 398 F HA -0.280 4.244 4.527 -0.004 0.000 0.298 398 F C 1.937 177.703 175.800 -0.057 0.000 1.105 398 F CA 2.162 60.135 58.000 -0.045 0.000 1.215 398 F CB -0.394 38.575 39.000 -0.051 0.000 0.972 398 F HN 0.258 nan 8.300 nan 0.000 0.483 399 L N 0.755 121.704 121.223 -0.458 0.000 2.012 399 L HA -0.171 4.167 4.340 -0.004 0.000 0.210 399 L C 2.298 178.944 176.870 -0.372 0.000 1.073 399 L CA 1.907 56.395 54.840 -0.585 0.000 0.748 399 L CB -0.919 40.982 42.059 -0.264 0.000 0.891 399 L HN 0.362 nan 8.230 nan 0.000 0.431 400 I N -0.237 120.213 120.570 -0.200 0.000 2.286 400 I HA -0.335 3.833 4.170 -0.004 0.000 0.248 400 I C 2.025 178.058 176.117 -0.141 0.000 1.115 400 I CA 1.736 62.960 61.300 -0.125 0.000 1.392 400 I CB -0.425 37.541 38.000 -0.057 0.000 1.065 400 I HN 0.466 nan 8.210 nan 0.000 0.418 401 N N 0.588 119.191 118.700 -0.161 0.000 2.104 401 N HA -0.191 4.547 4.740 -0.004 0.000 0.190 401 N C 1.700 177.106 175.510 -0.174 0.000 1.024 401 N CA 0.888 53.860 53.050 -0.130 0.000 0.853 401 N CB -0.033 38.401 38.487 -0.088 0.000 1.008 401 N HN 0.202 nan 8.380 nan 0.000 0.424 402 K N 1.121 121.331 120.400 -0.317 0.000 2.097 402 K HA -0.007 4.311 4.320 -0.004 0.000 0.205 402 K C 2.025 178.511 176.600 -0.189 0.000 1.050 402 K CA 0.707 56.818 56.287 -0.294 0.000 0.938 402 K CB -0.501 31.697 32.500 -0.502 0.000 0.718 402 K HN 0.294 nan 8.250 nan 0.000 0.442 403 L N 0.874 121.986 121.223 -0.185 0.000 2.156 403 L HA -0.027 4.311 4.340 -0.004 0.000 0.208 403 L C 1.430 178.251 176.870 -0.082 0.000 1.095 403 L CA 0.129 54.898 54.840 -0.118 0.000 0.770 403 L CB -0.426 41.572 42.059 -0.103 0.000 0.914 403 L HN 0.024 nan 8.230 nan 0.000 0.439 407 K N 0.817 121.183 120.400 -0.056 0.000 2.180 407 K HA 0.465 4.783 4.320 -0.004 0.000 0.251 407 K C 1.845 178.383 176.600 -0.103 0.000 1.014 407 K CA 0.823 57.071 56.287 -0.065 0.000 0.913 407 K CB 0.282 32.750 32.500 -0.054 0.000 1.008 407 K HN 0.907 nan 8.250 nan 0.000 0.490 408 T N 0.159 114.655 114.554 -0.096 0.000 2.665 408 T HA -0.188 4.160 4.350 -0.004 0.000 0.268 408 T C 1.336 175.928 174.700 -0.179 0.000 1.035 408 T CA 1.698 63.733 62.100 -0.109 0.000 1.151 408 T CB -0.433 68.381 68.868 -0.089 0.000 0.862 408 T HN 0.569 nan 8.240 nan 0.000 0.438 409 N N 1.975 120.516 118.700 -0.265 0.000 2.142 409 N HA -0.068 4.670 4.740 -0.004 0.000 0.186 409 N C 1.614 176.440 175.510 -1.142 0.000 1.023 409 N CA 1.554 54.244 53.050 -0.600 0.000 0.852 409 N CB -0.538 37.689 38.487 -0.434 0.000 0.998 409 N HN 0.562 nan 8.380 nan 0.000 0.424 410 D N 0.860 120.908 120.400 -0.587 0.000 2.084 410 D HA -0.162 4.476 4.640 -0.004 0.000 0.194 410 D C 1.489 177.650 176.300 -0.231 0.000 0.990 410 D CA 0.861 54.647 54.000 -0.358 0.000 0.826 410 D CB -0.703 40.029 40.800 -0.114 0.000 0.971 410 D HN 0.268 nan 8.370 nan 0.000 0.453 411 D N 0.127 120.437 120.400 -0.151 0.000 2.149 411 D HA -0.221 4.417 4.640 -0.004 0.000 0.194 411 D C 1.978 178.274 176.300 -0.006 0.000 1.001 411 D CA 0.769 54.730 54.000 -0.066 0.000 0.849 411 D CB -0.300 40.465 40.800 -0.058 0.000 0.939 411 D HN 0.163 nan 8.370 nan 0.000 0.449 412 F N 0.678 120.502 119.950 -0.209 0.000 2.146 412 F HA -0.119 4.406 4.527 -0.003 0.000 0.298 412 F C 1.912 177.771 175.800 0.098 0.000 1.096 412 F CA 1.032 58.976 58.000 -0.093 0.000 1.275 412 F CB -0.699 38.213 39.000 -0.147 0.000 1.008 412 F HN -0.149 nan 8.300 nan 0.000 0.480 413 F N 1.248 121.033 119.950 -0.274 0.000 2.234 413 F HA -0.040 4.485 4.527 -0.004 0.000 0.299 413 F C 1.668 177.325 175.800 -0.238 0.000 1.087 413 F CA 0.180 57.959 58.000 -0.368 0.000 1.340 413 F CB -1.649 37.258 39.000 -0.156 0.000 1.031 413 F HN 0.016 nan 8.300 nan 0.000 0.500 414 E N 0.000 120.225 120.200 0.042 0.000 2.725 414 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 414 E CA 0.000 56.411 56.400 0.019 0.000 0.976 414 E CB 0.000 29.708 29.700 0.014 0.000 0.812 414 E HN 0.000 nan 8.360 nan 0.000 0.440