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 1p73_1_B DATA FIRST_RESID 22 DATA SEQUENCE MVTIVRIYLD GVYGIGKSTT GRVMASAASG GSPTLYFPEP MAYWRTLFET DATA SEQUENCE DVISGIYDTQ NRKQQGNLAV DDAALITAHY QSRFTTPYLI LHDHTCTLFG DATA SEQUENCE GNSLQRGTQP DLTLVFDRHP VASTVCFPAA RYLLGDMSMC ALMAMVATLP DATA SEQUENCE REPQGGNIVV TTLNVEEHIR RLRTRARIGE QIDITLIATL RNVYFMLVNT DATA SEQUENCE CHFLRSGRVW RDGWGELPTS XXAYKHRATQ MDAFQERVSP ELGDTLFALF DATA SEQUENCE KTQELLDDRG VILEVHAWAL DALMLKLRNL NVFSADLSGT PRQCAAVVES DATA SEQUENCE LLPLMSSTLS DFDSASALER AARTFNAEMG V 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 22 M HA 0.000 nan 4.480 nan 0.000 0.227 22 M C 0.000 176.354 176.300 0.090 0.000 1.140 22 M CA 0.000 55.347 55.300 0.078 0.000 0.988 22 M CB 0.000 32.632 32.600 0.054 0.000 1.302 23 V N 1.705 121.673 119.914 0.089 0.000 2.525 23 V HA 0.615 4.735 4.120 0.000 0.000 0.299 23 V C -0.454 175.678 176.094 0.065 0.000 1.034 23 V CA -0.700 61.652 62.300 0.086 0.000 0.863 23 V CB 2.209 34.089 31.823 0.095 0.000 0.999 23 V HN 0.851 nan 8.190 nan 0.000 0.423 24 T N 6.523 121.110 114.554 0.055 0.000 2.817 24 T HA 0.642 4.992 4.350 0.000 0.000 0.293 24 T C -0.270 174.455 174.700 0.042 0.000 0.964 24 T CA 0.167 62.294 62.100 0.045 0.000 1.085 24 T CB 0.243 69.133 68.868 0.038 0.000 0.921 24 T HN 0.395 nan 8.240 nan 0.000 0.502 25 I N 3.234 123.829 120.570 0.041 0.000 2.533 25 I HA 0.428 4.598 4.170 0.000 0.000 0.290 25 I C -0.761 175.363 176.117 0.011 0.000 1.056 25 I CA -1.051 60.272 61.300 0.037 0.000 1.057 25 I CB 2.271 40.314 38.000 0.072 0.000 1.240 25 I HN 0.243 nan 8.210 nan 0.000 0.423 26 V N 6.509 126.422 119.914 -0.002 0.000 2.409 26 V HA 0.456 4.576 4.120 0.000 0.000 0.291 26 V C -0.081 175.985 176.094 -0.047 0.000 1.020 26 V CA -0.643 61.643 62.300 -0.024 0.000 0.848 26 V CB 1.784 33.595 31.823 -0.019 0.000 0.990 26 V HN 0.767 nan 8.190 nan 0.000 0.430 27 R N 5.437 125.875 120.500 -0.103 0.000 2.460 27 R HA 0.822 5.162 4.340 0.000 0.000 0.303 27 R C -1.536 174.685 176.300 -0.132 0.000 0.968 27 R CA -0.666 55.342 56.100 -0.154 0.000 0.889 27 R CB 1.672 31.739 30.300 -0.387 0.000 1.123 27 R HN 0.577 nan 8.270 nan 0.000 0.455 28 I N 3.735 124.243 120.570 -0.105 0.000 2.439 28 I HA 0.266 4.436 4.170 0.000 0.000 0.285 28 I C -1.109 174.992 176.117 -0.027 0.000 1.021 28 I CA -1.030 60.259 61.300 -0.018 0.000 1.091 28 I CB 1.624 39.640 38.000 0.028 0.000 1.242 28 I HN 0.596 nan 8.210 nan 0.000 0.439 29 Y N 6.347 126.774 120.300 0.210 0.000 2.383 29 Y HA 0.448 4.998 4.550 0.000 0.000 0.344 29 Y C 0.016 176.034 175.900 0.197 0.000 0.986 29 Y CA -0.588 57.659 58.100 0.244 0.000 1.175 29 Y CB 0.660 39.255 38.460 0.226 0.000 1.152 29 Y HN 0.321 nan 8.280 nan 0.000 0.511 30 L N 4.719 126.137 121.223 0.325 0.000 2.276 30 L HA 0.364 4.704 4.340 0.000 0.000 0.286 30 L C -0.177 176.827 176.870 0.223 0.000 1.061 30 L CA -0.016 54.963 54.840 0.232 0.000 0.807 30 L CB 0.680 42.865 42.059 0.210 0.000 1.177 30 L HN 0.673 nan 8.230 nan 0.000 0.429 31 D N 1.106 121.592 120.400 0.142 0.000 2.592 31 D HA 0.821 5.461 4.640 0.000 0.000 0.263 31 D C -0.348 175.853 176.300 -0.164 0.000 1.132 31 D CA 0.101 54.156 54.000 0.091 0.000 0.996 31 D CB 2.890 43.816 40.800 0.210 0.000 1.442 31 D HN 0.622 nan 8.370 nan 0.000 0.486 32 G N -0.709 107.776 108.800 -0.525 0.000 2.362 32 G HA2 0.174 4.134 3.960 0.000 0.000 0.288 32 G HA3 0.174 4.134 3.960 0.000 0.000 0.288 32 G C -1.265 173.091 174.900 -0.906 0.000 1.305 32 G CA -0.421 44.005 45.100 -1.123 0.000 0.910 32 G HN 0.385 nan 8.290 nan 0.000 0.518 33 V N 1.142 120.661 119.914 -0.658 0.000 2.715 33 V HA 0.426 4.546 4.120 0.000 0.000 0.299 33 V C 0.773 176.832 176.094 -0.057 0.000 1.054 33 V CA -0.101 62.059 62.300 -0.234 0.000 1.077 33 V CB 0.377 32.102 31.823 -0.162 0.000 0.972 33 V HN 0.976 nan 8.190 nan 0.000 0.484 34 Y N 1.448 121.870 120.300 0.204 0.000 2.550 34 Y HA 0.489 5.039 4.550 0.000 0.000 0.343 34 Y C 1.211 177.261 175.900 0.250 0.000 1.245 34 Y CA -0.375 57.854 58.100 0.215 0.000 1.462 34 Y CB -0.067 38.556 38.460 0.272 0.000 1.340 34 Y HN 0.968 nan 8.280 nan 0.000 0.604 35 G N 2.281 111.287 108.800 0.344 0.000 2.143 35 G HA2 -0.286 3.674 3.960 0.000 0.000 0.248 35 G HA3 -0.286 3.674 3.960 0.000 0.000 0.248 35 G C 0.444 175.397 174.900 0.089 0.000 0.991 35 G CA 0.419 45.684 45.100 0.274 0.000 0.689 35 G HN 0.783 nan 8.290 nan 0.000 0.522 36 I N -0.197 120.300 120.570 -0.121 0.000 2.867 36 I HA 0.337 4.507 4.170 0.000 0.000 0.265 36 I C 1.957 178.019 176.117 -0.091 0.000 1.162 36 I CA 1.364 62.499 61.300 -0.275 0.000 1.471 36 I CB 0.265 38.014 38.000 -0.418 0.000 1.123 36 I HN 0.850 nan 8.210 nan 0.000 0.440 37 G N 1.102 109.890 108.800 -0.020 0.000 2.188 37 G HA2 -0.151 3.809 3.960 0.000 0.000 0.112 37 G HA3 -0.151 3.809 3.960 0.000 0.000 0.112 37 G C 0.653 175.567 174.900 0.022 0.000 1.048 37 G CA -0.215 44.891 45.100 0.009 0.000 0.720 37 G HN 0.088 nan 8.290 nan 0.000 0.487 38 K N 0.338 120.767 120.400 0.049 0.000 1.973 38 K HA -0.018 4.302 4.320 0.000 0.000 0.210 38 K C 2.642 179.311 176.600 0.114 0.000 1.045 38 K CA 1.741 58.079 56.287 0.085 0.000 0.937 38 K CB -0.228 32.347 32.500 0.125 0.000 0.721 38 K HN 0.289 nan 8.250 nan 0.000 0.438 39 S N 0.396 116.185 115.700 0.148 0.000 2.370 39 S HA -0.137 4.333 4.470 0.000 0.000 0.226 39 S C 1.974 176.575 174.600 0.001 0.000 1.033 39 S CA 1.895 60.193 58.200 0.164 0.000 1.011 39 S CB -0.489 62.832 63.200 0.201 0.000 0.852 39 S HN 0.400 nan 8.310 nan 0.000 0.457 40 T N 2.091 116.648 114.554 0.004 0.000 2.684 40 T HA -0.119 4.231 4.350 0.000 0.000 0.267 40 T C 2.063 176.718 174.700 -0.076 0.000 1.036 40 T CA 1.844 63.920 62.100 -0.040 0.000 1.148 40 T CB -0.813 68.050 68.868 -0.009 0.000 0.863 40 T HN 0.447 nan 8.240 nan 0.000 0.436 41 T N 1.130 115.658 114.554 -0.042 0.000 2.708 41 T HA -0.034 4.316 4.350 0.000 0.000 0.266 41 T C 2.284 176.934 174.700 -0.083 0.000 1.037 41 T CA 1.309 63.383 62.100 -0.043 0.000 1.146 41 T CB -0.891 67.973 68.868 -0.006 0.000 0.865 41 T HN 0.527 nan 8.240 nan 0.000 0.435 42 G N 1.683 110.427 108.800 -0.094 0.000 2.440 42 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 42 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 42 G C 1.768 176.317 174.900 -0.585 0.000 1.154 42 G CA 0.304 45.288 45.100 -0.194 0.000 0.767 42 G HN 0.356 nan 8.290 nan 0.000 0.552 43 R N -0.049 120.040 120.500 -0.686 0.000 2.081 43 R HA -0.024 4.316 4.340 0.000 0.000 0.235 43 R C 2.701 178.830 176.300 -0.284 0.000 1.131 43 R CA 1.141 56.894 56.100 -0.578 0.000 0.960 43 R CB -0.921 29.149 30.300 -0.383 0.000 0.856 43 R HN 0.339 nan 8.270 nan 0.000 0.436 44 V N 1.681 121.480 119.914 -0.192 0.000 2.332 44 V HA -0.274 3.846 4.120 0.000 0.000 0.248 44 V C 2.491 178.525 176.094 -0.102 0.000 1.055 44 V CA 1.786 64.017 62.300 -0.115 0.000 1.038 44 V CB -0.437 31.339 31.823 -0.078 0.000 0.651 44 V HN 0.301 nan 8.190 nan 0.000 0.450 45 M N -0.307 119.230 119.600 -0.105 0.000 2.202 45 M HA -0.175 4.305 4.480 0.000 0.000 0.262 45 M C 2.233 178.494 176.300 -0.065 0.000 1.063 45 M CA 2.075 57.334 55.300 -0.068 0.000 1.097 45 M CB -0.483 32.092 32.600 -0.041 0.000 1.382 45 M HN 0.426 nan 8.290 nan 0.000 0.413 46 A N -0.986 121.773 122.820 -0.102 0.000 2.016 46 A HA -0.089 4.231 4.320 0.000 0.000 0.217 46 A C 2.125 179.668 177.584 -0.068 0.000 1.162 46 A CA 1.507 53.500 52.037 -0.073 0.000 0.662 46 A CB -0.630 18.323 19.000 -0.078 0.000 0.812 46 A HN 0.440 nan 8.150 nan 0.000 0.450 47 S N -0.891 114.760 115.700 -0.082 0.000 2.427 47 S HA -0.110 4.360 4.470 0.000 0.000 0.231 47 S C 1.635 176.208 174.600 -0.044 0.000 1.045 47 S CA 3.503 61.664 58.200 -0.064 0.000 1.154 47 S CB -0.343 62.820 63.200 -0.062 0.000 1.093 47 S HN 2.042 nan 8.310 nan 0.000 0.422 48 A N -1.338 121.459 122.820 -0.037 0.000 3.327 48 A HA 0.039 4.359 4.320 0.000 0.000 0.201 48 A C 1.875 179.445 177.584 -0.024 0.000 0.692 48 A CA 1.028 53.048 52.037 -0.028 0.000 2.178 48 A CB -2.057 16.927 19.000 -0.025 0.000 0.643 48 A HN 1.576 nan 8.150 nan 0.000 0.600 49 A N 0.011 122.816 122.820 -0.026 0.000 2.131 49 A HA 0.280 4.600 4.320 0.000 0.000 0.220 49 A C 2.189 179.760 177.584 -0.023 0.000 1.158 49 A CA 2.534 54.557 52.037 -0.022 0.000 0.665 49 A CB -0.980 18.005 19.000 -0.024 0.000 0.795 49 A HN 2.149 nan 8.150 nan 0.000 0.460 50 S N -1.257 114.427 115.700 -0.027 0.000 2.593 50 S HA 0.431 4.901 4.470 0.000 0.000 0.217 50 S C 1.557 176.144 174.600 -0.022 0.000 0.966 50 S CA 1.097 59.281 58.200 -0.027 0.000 0.914 50 S CB -0.657 62.522 63.200 -0.035 0.000 0.776 50 S HN 1.922 nan 8.310 nan 0.000 0.523 51 G N 0.123 108.912 108.800 -0.019 0.000 2.578 51 G HA2 0.250 4.210 3.960 0.000 0.000 0.275 51 G HA3 0.250 4.210 3.960 0.000 0.000 0.275 51 G C 1.095 175.986 174.900 -0.015 0.000 1.271 51 G CA 0.392 45.483 45.100 -0.015 0.000 0.941 51 G HN 2.158 nan 8.290 nan 0.000 0.564 52 G N -2.085 106.708 108.800 -0.012 0.000 2.509 52 G HA2 0.380 4.340 3.960 0.000 0.000 0.259 52 G HA3 0.380 4.340 3.960 0.000 0.000 0.259 52 G C 0.766 175.660 174.900 -0.009 0.000 1.169 52 G CA 1.645 46.738 45.100 -0.012 0.000 0.953 52 G HN 2.823 nan 8.290 nan 0.000 0.563 53 S N 1.824 117.518 115.700 -0.010 0.000 2.616 53 S HA 0.781 5.251 4.470 0.000 0.000 0.277 53 S C -1.970 172.625 174.600 -0.008 0.000 1.234 53 S CA -0.663 57.533 58.200 -0.006 0.000 1.028 53 S CB 0.703 63.900 63.200 -0.005 0.000 0.988 53 S HN 0.657 nan 8.310 nan 0.000 0.522 54 P HA 0.201 nan 4.420 nan 0.000 0.260 54 P C -0.661 176.630 177.300 -0.014 0.000 1.185 54 P CA 0.319 63.413 63.100 -0.010 0.000 0.763 54 P CB 0.477 32.174 31.700 -0.005 0.000 0.776 55 T N 4.139 118.680 114.554 -0.022 0.000 2.887 55 T HA 0.596 4.946 4.350 0.000 0.000 0.288 55 T C -0.320 174.356 174.700 -0.040 0.000 1.021 55 T CA -0.536 61.550 62.100 -0.022 0.000 1.000 55 T CB 0.811 69.669 68.868 -0.016 0.000 1.034 55 T HN 0.112 nan 8.240 nan 0.000 0.467 56 L N 2.680 123.871 121.223 -0.054 0.000 2.356 56 L HA 0.527 4.867 4.340 0.000 0.000 0.277 56 L C -1.273 175.507 176.870 -0.150 0.000 0.996 56 L CA -1.124 53.630 54.840 -0.142 0.000 0.822 56 L CB 1.454 43.393 42.059 -0.199 0.000 1.256 56 L HN 0.624 nan 8.230 nan 0.000 0.413 57 Y N 3.197 123.298 120.300 -0.331 0.000 2.341 57 Y HA 0.532 5.082 4.550 0.000 0.000 0.337 57 Y C -1.159 174.512 175.900 -0.381 0.000 1.014 57 Y CA -0.883 57.070 58.100 -0.246 0.000 1.111 57 Y CB 1.036 39.422 38.460 -0.122 0.000 1.194 57 Y HN 0.285 nan 8.280 nan 0.000 0.462 58 F N 8.309 127.775 119.950 -0.806 0.000 2.347 58 F HA 0.451 4.978 4.527 0.000 0.000 0.366 58 F C -2.119 173.237 175.800 -0.740 0.000 1.107 58 F CA -2.401 55.234 58.000 -0.609 0.000 1.058 58 F CB 0.895 39.527 39.000 -0.614 0.000 1.236 58 F HN 0.405 nan 8.300 nan 0.000 0.456 59 P HA 0.090 nan 4.420 nan 0.000 0.277 59 P C -0.480 176.876 177.300 0.093 0.000 1.271 59 P CA -0.468 62.510 63.100 -0.203 0.000 0.795 59 P CB 0.803 32.538 31.700 0.059 0.000 1.101 60 E N 1.131 121.397 120.200 0.110 0.000 2.415 60 E HA 0.023 4.373 4.350 0.000 0.000 0.263 60 E C -1.556 174.891 176.600 -0.256 0.000 0.995 60 E CA -1.193 55.229 56.400 0.036 0.000 0.915 60 E CB -0.094 29.703 29.700 0.161 0.000 0.951 60 E HN 0.289 nan 8.360 nan 0.000 0.449 61 P HA -0.052 nan 4.420 nan 0.000 0.235 61 P C 0.003 176.702 177.300 -1.003 0.000 1.765 61 P CA 0.202 62.819 63.100 -0.805 0.000 1.034 61 P CB 0.234 31.410 31.700 -0.874 0.000 1.984 62 M N 2.326 121.593 119.600 -0.555 0.000 2.156 62 M HA -0.057 4.423 4.480 0.000 0.000 0.264 62 M C 2.072 178.286 176.300 -0.143 0.000 1.067 62 M CA 1.777 56.922 55.300 -0.260 0.000 1.131 62 M CB -0.988 31.584 32.600 -0.047 0.000 1.368 62 M HN 0.176 nan 8.290 nan 0.000 0.416 63 A N -0.959 121.750 122.820 -0.185 0.000 1.892 63 A HA -0.264 4.056 4.320 0.000 0.000 0.218 63 A C 2.160 179.666 177.584 -0.129 0.000 1.188 63 A CA 1.997 53.945 52.037 -0.148 0.000 0.631 63 A CB -1.583 17.302 19.000 -0.191 0.000 0.822 63 A HN 0.671 nan 8.150 nan 0.000 0.447 64 Y N -0.935 119.186 120.300 -0.299 0.000 2.181 64 Y HA -0.294 4.256 4.550 0.000 0.000 0.284 64 Y C 2.164 178.104 175.900 0.068 0.000 1.179 64 Y CA 2.221 60.211 58.100 -0.184 0.000 1.179 64 Y CB -0.133 38.155 38.460 -0.287 0.000 0.973 64 Y HN 0.524 nan 8.280 nan 0.000 0.519 65 W N -0.454 120.926 121.300 0.133 0.000 2.523 65 W HA 0.051 4.711 4.660 0.000 0.000 0.278 65 W C 2.084 178.581 176.519 -0.037 0.000 1.236 65 W CA 0.921 58.282 57.345 0.027 0.000 1.306 65 W CB -0.505 28.948 29.460 -0.012 0.000 1.101 65 W HN 0.123 nan 8.180 nan 0.000 0.577 66 R N -2.119 118.482 120.500 0.168 0.000 2.276 66 R HA 0.152 4.492 4.340 0.000 0.000 0.195 66 R C 1.622 177.926 176.300 0.006 0.000 0.908 66 R CA 1.033 57.178 56.100 0.075 0.000 1.083 66 R CB -0.160 30.186 30.300 0.075 0.000 1.182 66 R HN -0.132 nan 8.270 nan 0.000 0.608 67 T N 0.639 115.162 114.554 -0.050 0.000 2.955 67 T HA 0.281 4.631 4.350 0.000 0.000 0.251 67 T C 1.501 176.079 174.700 -0.203 0.000 1.002 67 T CA 0.022 62.060 62.100 -0.103 0.000 0.970 67 T CB 0.627 69.436 68.868 -0.098 0.000 1.091 67 T HN -0.021 nan 8.240 nan 0.000 0.495 68 L N 0.015 121.031 121.223 -0.345 0.000 2.446 68 L HA 0.342 4.682 4.340 0.000 0.000 0.219 68 L C -0.188 176.131 176.870 -0.919 0.000 1.116 68 L CA 0.660 55.091 54.840 -0.680 0.000 0.844 68 L CB 0.123 41.608 42.059 -0.957 0.000 0.970 68 L HN 0.179 nan 8.230 nan 0.000 0.457 69 F N -1.418 118.437 119.950 -0.158 0.000 2.664 69 F HA 0.341 4.868 4.527 0.000 0.000 0.329 69 F C 1.348 177.108 175.800 -0.067 0.000 1.090 69 F CA -0.806 57.124 58.000 -0.116 0.000 0.978 69 F CB 0.660 39.580 39.000 -0.134 0.000 1.378 69 F HN -0.324 nan 8.300 nan 0.000 0.495 70 E N -0.627 119.684 120.200 0.185 0.000 2.516 70 E HA 0.248 4.598 4.350 0.000 0.000 0.199 70 E C 0.035 176.680 176.600 0.075 0.000 1.069 70 E CA 0.989 57.443 56.400 0.090 0.000 0.876 70 E CB -0.882 28.862 29.700 0.073 0.000 0.843 70 E HN 0.481 nan 8.360 nan 0.000 0.530 71 T N -0.109 114.503 114.554 0.096 0.000 2.909 71 T HA 0.412 4.762 4.350 0.000 0.000 0.299 71 T C -1.409 173.308 174.700 0.027 0.000 1.073 71 T CA -0.726 61.408 62.100 0.057 0.000 0.999 71 T CB 1.781 70.698 68.868 0.083 0.000 1.098 71 T HN 0.153 nan 8.240 nan 0.000 0.477 72 D N 2.237 122.618 120.400 -0.032 0.000 2.396 72 D HA 0.191 4.831 4.640 0.000 0.000 0.225 72 D C 1.378 177.553 176.300 -0.207 0.000 1.121 72 D CA -0.602 53.361 54.000 -0.062 0.000 0.853 72 D CB 1.401 42.176 40.800 -0.041 0.000 1.043 72 D HN 0.357 nan 8.370 nan 0.000 0.500 73 V N 3.716 123.472 119.914 -0.264 0.000 2.759 73 V HA -0.098 4.022 4.120 0.000 0.000 0.256 73 V C 1.883 177.638 176.094 -0.564 0.000 1.080 73 V CA 1.053 63.010 62.300 -0.571 0.000 1.101 73 V CB -0.531 30.883 31.823 -0.682 0.000 0.698 73 V HN 0.566 nan 8.190 nan 0.000 0.477 74 I N 1.361 121.758 120.570 -0.289 0.000 2.252 74 I HA -0.174 3.996 4.170 0.000 0.000 0.245 74 I C 2.913 179.021 176.117 -0.015 0.000 1.102 74 I CA 1.732 63.003 61.300 -0.048 0.000 1.385 74 I CB -0.309 37.746 38.000 0.092 0.000 1.064 74 I HN 0.584 nan 8.210 nan 0.000 0.414 75 S N 0.987 116.639 115.700 -0.080 0.000 2.378 75 S HA -0.220 4.250 4.470 0.000 0.000 0.221 75 S C 2.274 176.805 174.600 -0.116 0.000 1.037 75 S CA 1.861 60.022 58.200 -0.066 0.000 1.069 75 S CB -1.380 61.772 63.200 -0.080 0.000 1.006 75 S HN 0.481 nan 8.310 nan 0.000 0.423 76 G N 2.324 110.915 108.800 -0.347 0.000 2.553 76 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 76 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 76 G C 1.932 176.730 174.900 -0.171 0.000 1.195 76 G CA 2.680 47.500 45.100 -0.467 0.000 0.779 76 G HN 1.173 nan 8.290 nan 0.000 0.577 77 I N 0.011 120.465 120.570 -0.192 0.000 2.094 77 I HA -0.234 3.936 4.170 0.000 0.000 0.236 77 I C 2.683 178.761 176.117 -0.064 0.000 1.016 77 I CA 2.789 64.061 61.300 -0.045 0.000 1.294 77 I CB -1.577 36.397 38.000 -0.043 0.000 1.006 77 I HN 0.400 nan 8.210 nan 0.000 0.397 78 Y N 0.119 120.439 120.300 0.033 0.000 2.314 78 Y HA -0.122 4.428 4.550 0.000 0.000 0.293 78 Y C 2.490 178.409 175.900 0.032 0.000 1.129 78 Y CA 1.879 60.000 58.100 0.036 0.000 1.201 78 Y CB -0.446 38.027 38.460 0.021 0.000 0.999 78 Y HN 0.633 nan 8.280 nan 0.000 0.541 79 D N -0.485 120.011 120.400 0.159 0.000 2.117 79 D HA -0.161 4.479 4.640 0.000 0.000 0.197 79 D C 1.961 178.317 176.300 0.093 0.000 0.987 79 D CA 1.934 55.994 54.000 0.100 0.000 0.829 79 D CB -0.223 40.610 40.800 0.056 0.000 0.961 79 D HN 0.153 nan 8.370 nan 0.000 0.460 80 T N 0.236 114.851 114.554 0.102 0.000 2.803 80 T HA -0.138 4.212 4.350 0.000 0.000 0.269 80 T C 1.649 176.398 174.700 0.082 0.000 1.052 80 T CA 1.048 63.212 62.100 0.106 0.000 1.136 80 T CB -0.151 68.803 68.868 0.144 0.000 0.864 80 T HN 0.246 nan 8.240 nan 0.000 0.467 81 Q N 0.934 120.785 119.800 0.085 0.000 2.364 81 Q HA 0.066 4.406 4.340 0.000 0.000 0.207 81 Q C 1.903 177.950 176.000 0.078 0.000 0.970 81 Q CA 0.662 56.512 55.803 0.079 0.000 0.888 81 Q CB -0.291 28.505 28.738 0.096 0.000 0.951 81 Q HN 0.607 nan 8.270 nan 0.000 0.469 82 N N 0.778 119.527 118.700 0.082 0.000 2.258 82 N HA -0.001 4.739 4.740 0.000 0.000 0.183 82 N C 1.734 177.275 175.510 0.051 0.000 1.029 82 N CA 0.434 53.523 53.050 0.065 0.000 0.857 82 N CB -0.021 38.505 38.487 0.065 0.000 1.008 82 N HN 0.243 nan 8.380 nan 0.000 0.433 83 R N 1.634 122.166 120.500 0.054 0.000 2.105 83 R HA -0.105 4.235 4.340 0.000 0.000 0.239 83 R C 2.218 178.541 176.300 0.038 0.000 1.135 83 R CA 1.080 57.207 56.100 0.045 0.000 0.967 83 R CB -0.197 30.134 30.300 0.051 0.000 0.861 83 R HN 0.274 nan 8.270 nan 0.000 0.442 84 K N 1.473 121.897 120.400 0.041 0.000 2.031 84 K HA -0.179 4.141 4.320 0.000 0.000 0.205 84 K C 2.015 178.632 176.600 0.029 0.000 1.049 84 K CA 1.419 57.726 56.287 0.033 0.000 0.939 84 K CB 0.055 32.575 32.500 0.035 0.000 0.717 84 K HN 0.208 nan 8.250 nan 0.000 0.438 85 Q N 0.365 120.184 119.800 0.033 0.000 2.061 85 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 85 Q C 2.284 178.299 176.000 0.025 0.000 0.984 85 Q CA 1.975 57.795 55.803 0.029 0.000 0.846 85 Q CB -0.004 28.755 28.738 0.034 0.000 0.902 85 Q HN 0.336 nan 8.270 nan 0.000 0.421 86 Q N -0.900 118.916 119.800 0.027 0.000 2.124 86 Q HA -0.057 4.283 4.340 0.000 0.000 0.202 86 Q C 0.643 176.655 176.000 0.019 0.000 0.977 86 Q CA 1.428 57.245 55.803 0.023 0.000 0.850 86 Q CB 0.097 28.850 28.738 0.025 0.000 0.901 86 Q HN 0.562 nan 8.270 nan 0.000 0.429 87 G N 0.316 109.128 108.800 0.020 0.000 2.392 87 G HA2 -0.249 3.711 3.960 0.000 0.000 0.215 87 G HA3 -0.249 3.711 3.960 0.000 0.000 0.215 87 G C 0.078 174.988 174.900 0.017 0.000 1.097 87 G CA 0.258 45.368 45.100 0.017 0.000 0.840 87 G HN 0.440 nan 8.290 nan 0.000 0.492 88 N N -0.993 117.720 118.700 0.021 0.000 2.322 88 N HA 0.301 5.041 4.740 0.000 0.000 0.181 88 N C 0.452 175.974 175.510 0.021 0.000 1.088 88 N CA 0.304 53.367 53.050 0.021 0.000 0.885 88 N CB 0.408 38.910 38.487 0.026 0.000 1.013 88 N HN 0.577 nan 8.380 nan 0.000 0.472 89 L N 0.813 122.049 121.223 0.021 0.000 2.513 89 L HA 0.519 4.859 4.340 0.000 0.000 0.261 89 L C -1.102 175.778 176.870 0.015 0.000 0.945 89 L CA -0.532 54.319 54.840 0.018 0.000 0.848 89 L CB 1.745 43.818 42.059 0.024 0.000 1.334 89 L HN -0.033 nan 8.230 nan 0.000 0.407 90 A N 3.110 125.936 122.820 0.010 0.000 2.561 90 A HA 0.282 4.602 4.320 0.000 0.000 0.234 90 A C 1.133 178.723 177.584 0.010 0.000 1.055 90 A CA 0.392 52.434 52.037 0.008 0.000 0.756 90 A CB 0.277 19.280 19.000 0.005 0.000 0.986 90 A HN 0.831 nan 8.150 nan 0.000 0.505 91 V N 1.832 121.752 119.914 0.010 0.000 2.720 91 V HA -0.171 3.949 4.120 0.000 0.000 0.256 91 V C 1.655 177.754 176.094 0.009 0.000 1.082 91 V CA 2.143 64.450 62.300 0.011 0.000 1.101 91 V CB -0.875 30.953 31.823 0.009 0.000 0.693 91 V HN 0.862 nan 8.190 nan 0.000 0.479 92 D N 0.120 120.524 120.400 0.006 0.000 2.162 92 D HA -0.113 4.527 4.640 0.000 0.000 0.203 92 D C 1.810 178.111 176.300 0.002 0.000 0.967 92 D CA 1.211 55.214 54.000 0.004 0.000 0.840 92 D CB -0.051 40.751 40.800 0.002 0.000 0.972 92 D HN 0.411 nan 8.370 nan 0.000 0.482 93 D N 0.286 120.686 120.400 0.000 0.000 2.162 93 D HA 0.021 4.661 4.640 0.000 0.000 0.203 93 D C 1.943 178.243 176.300 0.000 0.000 0.967 93 D CA 0.820 54.817 54.000 -0.005 0.000 0.840 93 D CB -0.057 40.740 40.800 -0.005 0.000 0.972 93 D HN 0.064 nan 8.370 nan 0.000 0.482 94 A N 0.381 123.207 122.820 0.011 0.000 2.067 94 A HA 0.083 4.403 4.320 0.000 0.000 0.219 94 A C 2.124 179.723 177.584 0.024 0.000 1.158 94 A CA 1.588 53.638 52.037 0.023 0.000 0.661 94 A CB -0.410 18.607 19.000 0.028 0.000 0.801 94 A HN 0.211 nan 8.150 nan 0.000 0.452 95 A N -0.878 121.952 122.820 0.017 0.000 2.123 95 A HA 0.293 4.613 4.320 0.000 0.000 0.214 95 A C 1.940 179.533 177.584 0.015 0.000 1.152 95 A CA 0.742 52.791 52.037 0.021 0.000 0.728 95 A CB -0.251 18.762 19.000 0.021 0.000 0.814 95 A HN 0.448 nan 8.150 nan 0.000 0.464 96 L N -1.371 119.852 121.223 0.000 0.000 2.221 96 L HA 0.090 4.430 4.340 0.000 0.000 0.202 96 L C 2.084 178.929 176.870 -0.041 0.000 1.074 96 L CA 0.688 55.519 54.840 -0.016 0.000 0.795 96 L CB -0.316 41.727 42.059 -0.027 0.000 0.960 96 L HN 0.291 nan 8.230 nan 0.000 0.458 97 I N -0.481 120.053 120.570 -0.060 0.000 2.500 97 I HA -0.151 4.019 4.170 0.000 0.000 0.252 97 I C 2.422 178.454 176.117 -0.142 0.000 1.142 97 I CA 0.904 62.115 61.300 -0.149 0.000 1.451 97 I CB -0.371 37.556 38.000 -0.121 0.000 1.093 97 I HN 0.126 nan 8.210 nan 0.000 0.430 98 T N 0.953 115.515 114.554 0.014 0.000 2.652 98 T HA -0.243 4.107 4.350 0.000 0.000 0.267 98 T C 2.162 176.903 174.700 0.069 0.000 1.039 98 T CA 1.731 63.889 62.100 0.096 0.000 1.153 98 T CB -0.463 68.450 68.868 0.075 0.000 0.863 98 T HN 0.470 nan 8.240 nan 0.000 0.428 99 A N 0.992 123.832 122.820 0.034 0.000 1.908 99 A HA -0.209 4.111 4.320 0.000 0.000 0.218 99 A C 2.043 179.642 177.584 0.025 0.000 1.181 99 A CA 2.382 54.442 52.037 0.038 0.000 0.627 99 A CB -1.000 18.020 19.000 0.034 0.000 0.818 99 A HN 0.693 nan 8.150 nan 0.000 0.445 100 H N -1.850 117.141 119.070 -0.131 0.000 2.353 100 H HA -0.152 4.404 4.556 0.000 0.000 0.300 100 H C 1.746 176.990 175.328 -0.141 0.000 1.090 100 H CA 2.182 58.120 56.048 -0.183 0.000 1.327 100 H CB -0.348 29.232 29.762 -0.304 0.000 1.383 100 H HN 0.650 nan 8.280 nan 0.000 0.508 101 Y N -0.476 119.778 120.300 -0.075 0.000 2.163 101 Y HA -0.252 4.298 4.550 0.000 0.000 0.288 101 Y C 2.829 178.661 175.900 -0.112 0.000 1.136 101 Y CA 0.675 58.675 58.100 -0.167 0.000 1.147 101 Y CB -0.159 38.238 38.460 -0.106 0.000 0.987 101 Y HN 0.261 nan 8.280 nan 0.000 0.509 102 Q N 0.603 120.511 119.800 0.181 0.000 2.096 102 Q HA -0.209 4.131 4.340 0.000 0.000 0.208 102 Q C 2.270 178.352 176.000 0.137 0.000 0.993 102 Q CA 2.252 58.180 55.803 0.208 0.000 0.862 102 Q CB -0.611 28.200 28.738 0.121 0.000 0.915 102 Q HN 0.266 nan 8.270 nan 0.000 0.416 103 S N -0.428 115.284 115.700 0.019 0.000 2.400 103 S HA -0.124 4.346 4.470 0.000 0.000 0.232 103 S C 1.773 176.359 174.600 -0.023 0.000 1.025 103 S CA 1.201 59.386 58.200 -0.024 0.000 0.993 103 S CB -0.169 62.968 63.200 -0.106 0.000 0.808 103 S HN 0.361 nan 8.310 nan 0.000 0.478 104 R N -0.703 119.741 120.500 -0.094 0.000 2.153 104 R HA 0.121 4.461 4.340 0.000 0.000 0.218 104 R C 1.760 178.094 176.300 0.056 0.000 1.072 104 R CA 0.585 56.651 56.100 -0.057 0.000 0.990 104 R CB -0.252 29.967 30.300 -0.135 0.000 0.889 104 R HN 0.402 nan 8.270 nan 0.000 0.452 105 F N 0.210 120.130 119.950 -0.049 0.000 2.161 105 F HA -0.247 4.280 4.527 0.000 0.000 0.300 105 F C 2.481 178.505 175.800 0.373 0.000 1.089 105 F CA 1.402 59.340 58.000 -0.104 0.000 1.282 105 F CB -0.136 38.656 39.000 -0.347 0.000 1.010 105 F HN -0.002 nan 8.300 nan 0.000 0.485 106 T N -1.027 113.777 114.554 0.417 0.000 2.777 106 T HA -0.161 4.189 4.350 0.000 0.000 0.266 106 T C 1.928 176.816 174.700 0.313 0.000 1.040 106 T CA 1.825 64.143 62.100 0.362 0.000 1.141 106 T CB -0.439 68.536 68.868 0.178 0.000 0.868 106 T HN 0.257 nan 8.240 nan 0.000 0.444 107 T N 2.723 117.408 114.554 0.218 0.000 2.597 107 T HA -0.130 4.220 4.350 0.000 0.000 0.267 107 T C -0.478 174.169 174.700 -0.088 0.000 1.053 107 T CA 1.778 63.935 62.100 0.095 0.000 1.165 107 T CB -1.396 67.569 68.868 0.161 0.000 0.863 107 T HN 0.435 nan 8.240 nan 0.000 0.427 108 P HA -0.106 nan 4.420 nan 0.000 0.218 108 P C 0.821 177.977 177.300 -0.239 0.000 1.149 108 P CA 1.351 64.089 63.100 -0.605 0.000 0.817 108 P CB -0.219 30.958 31.700 -0.873 0.000 0.785 109 Y N 0.015 120.323 120.300 0.013 0.000 2.200 109 Y HA -0.078 4.472 4.550 0.000 0.000 0.290 109 Y C 2.768 178.653 175.900 -0.025 0.000 1.137 109 Y CA 0.937 59.048 58.100 0.018 0.000 1.163 109 Y CB -1.388 37.098 38.460 0.043 0.000 0.988 109 Y HN -0.214 nan 8.280 nan 0.000 0.518 110 L N -0.556 120.745 121.223 0.130 0.000 2.042 110 L HA -0.252 4.088 4.340 0.000 0.000 0.210 110 L C 2.182 179.092 176.870 0.067 0.000 1.076 110 L CA 1.470 56.347 54.840 0.062 0.000 0.749 110 L CB -0.656 41.430 42.059 0.045 0.000 0.893 110 L HN 0.278 nan 8.230 nan 0.000 0.432 111 I N -0.625 119.965 120.570 0.034 0.000 2.202 111 I HA -0.308 3.862 4.170 0.000 0.000 0.242 111 I C 2.497 178.641 176.117 0.046 0.000 1.091 111 I CA 0.963 62.284 61.300 0.034 0.000 1.368 111 I CB -0.189 37.813 38.000 0.005 0.000 1.058 111 I HN 0.203 nan 8.210 nan 0.000 0.410 112 L N 0.271 121.501 121.223 0.012 0.000 2.046 112 L HA -0.284 4.056 4.340 0.000 0.000 0.208 112 L C 2.660 179.508 176.870 -0.036 0.000 1.077 112 L CA 1.983 56.787 54.840 -0.059 0.000 0.747 112 L CB -0.907 41.014 42.059 -0.230 0.000 0.896 112 L HN 0.294 nan 8.230 nan 0.000 0.432 113 H N -0.795 118.216 119.070 -0.097 0.000 2.353 113 H HA -0.155 4.401 4.556 0.000 0.000 0.300 113 H C 1.672 176.951 175.328 -0.082 0.000 1.090 113 H CA 1.882 57.864 56.048 -0.110 0.000 1.327 113 H CB 0.183 29.867 29.762 -0.130 0.000 1.383 113 H HN 0.411 nan 8.280 nan 0.000 0.508 114 D N -0.606 119.831 120.400 0.063 0.000 2.117 114 D HA -0.151 4.489 4.640 0.000 0.000 0.197 114 D C 2.146 178.423 176.300 -0.038 0.000 0.987 114 D CA 1.194 55.207 54.000 0.021 0.000 0.829 114 D CB -0.271 40.563 40.800 0.057 0.000 0.961 114 D HN 0.512 nan 8.370 nan 0.000 0.460 115 H N 0.108 119.108 119.070 -0.116 0.000 2.333 115 H HA -0.063 4.493 4.556 0.000 0.000 0.302 115 H C 1.976 177.154 175.328 -0.249 0.000 1.075 115 H CA 2.714 58.681 56.048 -0.134 0.000 1.348 115 H CB -0.212 29.504 29.762 -0.078 0.000 1.393 115 H HN 0.113 nan 8.280 nan 0.000 0.509 116 T N -2.839 111.450 114.554 -0.441 0.000 3.043 116 T HA -0.077 4.273 4.350 0.000 0.000 0.263 116 T C 2.306 176.212 174.700 -1.322 0.000 1.094 116 T CA 0.813 62.462 62.100 -0.752 0.000 1.127 116 T CB -1.070 67.528 68.868 -0.449 0.000 0.905 116 T HN 0.390 nan 8.240 nan 0.000 0.490 117 C N 3.007 121.736 119.300 -0.952 0.000 2.419 117 C HA -0.006 4.454 4.460 0.000 0.000 0.283 117 C C 3.111 177.777 174.990 -0.539 0.000 1.373 117 C CA 1.278 59.830 59.018 -0.775 0.000 1.781 117 C CB -1.558 25.957 27.740 -0.375 0.000 1.886 117 C HN 0.828 nan 8.230 nan 0.000 0.520 118 T N -1.938 112.334 114.554 -0.471 0.000 3.163 118 T HA 0.084 4.434 4.350 0.000 0.000 0.260 118 T C 1.099 175.609 174.700 -0.316 0.000 1.156 118 T CA 1.065 62.980 62.100 -0.308 0.000 1.072 118 T CB -0.269 68.457 68.868 -0.236 0.000 0.937 118 T HN 0.563 nan 8.240 nan 0.000 0.528 119 L N -2.046 118.889 121.223 -0.480 0.000 2.948 119 L HA 0.437 4.777 4.340 0.000 0.000 0.259 119 L C 1.700 178.457 176.870 -0.190 0.000 1.136 119 L CA -0.196 54.440 54.840 -0.340 0.000 0.959 119 L CB -0.029 41.808 42.059 -0.371 0.000 1.370 119 L HN 0.156 nan 8.230 nan 0.000 0.552 120 F N 1.565 121.475 119.950 -0.066 0.000 2.293 120 F HA 0.112 4.639 4.527 0.000 0.000 0.300 120 F C 1.757 177.547 175.800 -0.017 0.000 1.086 120 F CA 0.556 58.536 58.000 -0.033 0.000 1.375 120 F CB -0.367 38.614 39.000 -0.032 0.000 1.045 120 F HN 0.192 nan 8.300 nan 0.000 0.516 121 G N 0.082 108.962 108.800 0.132 0.000 2.829 121 G HA2 0.043 4.003 3.960 0.000 0.000 0.628 121 G HA3 0.043 4.003 3.960 0.000 0.000 0.628 121 G C 0.145 175.107 174.900 0.103 0.000 1.412 121 G CA -0.796 44.356 45.100 0.087 0.000 0.864 121 G HN 0.593 nan 8.290 nan 0.000 0.544 122 G N -1.503 107.337 108.800 0.068 0.000 2.849 122 G HA2 0.573 4.533 3.960 0.000 0.000 0.174 122 G HA3 0.573 4.533 3.960 0.000 0.000 0.174 122 G C 0.593 175.525 174.900 0.054 0.000 1.370 122 G CA 0.524 45.661 45.100 0.061 0.000 1.040 122 G HN 1.790 nan 8.290 nan 0.000 0.582 123 N N -0.506 118.219 118.700 0.043 0.000 2.738 123 N HA -0.176 4.564 4.740 0.000 0.000 0.249 123 N C 0.195 175.729 175.510 0.039 0.000 1.047 123 N CA 0.854 53.927 53.050 0.038 0.000 0.707 123 N CB -1.049 37.459 38.487 0.036 0.000 0.937 123 N HN 0.462 nan 8.380 nan 0.000 0.545 124 S N 0.115 115.840 115.700 0.041 0.000 2.546 124 S HA 0.358 4.828 4.470 0.000 0.000 0.290 124 S C -0.046 174.577 174.600 0.038 0.000 1.290 124 S CA 0.093 58.316 58.200 0.040 0.000 1.069 124 S CB 0.408 63.633 63.200 0.041 0.000 0.846 124 S HN 0.333 nan 8.310 nan 0.000 0.495 125 L N 3.634 124.881 121.223 0.039 0.000 2.622 125 L HA 0.407 4.747 4.340 0.000 0.000 0.258 125 L C -1.131 175.767 176.870 0.046 0.000 0.996 125 L CA -0.182 54.682 54.840 0.040 0.000 0.858 125 L CB 2.210 44.289 42.059 0.034 0.000 1.449 125 L HN 0.687 nan 8.230 nan 0.000 0.411 126 Q N 2.046 121.876 119.800 0.050 0.000 2.421 126 Q HA 0.400 4.740 4.340 0.000 0.000 0.242 126 Q C 0.208 176.235 176.000 0.045 0.000 1.024 126 Q CA -0.127 55.711 55.803 0.058 0.000 0.891 126 Q CB 1.022 29.804 28.738 0.074 0.000 1.222 126 Q HN 0.375 nan 8.270 nan 0.000 0.483 127 R N 1.157 121.680 120.500 0.038 0.000 2.312 127 R HA 0.102 4.442 4.340 0.000 0.000 0.205 127 R C 1.252 177.568 176.300 0.028 0.000 0.904 127 R CA 0.592 56.711 56.100 0.031 0.000 1.052 127 R CB 0.442 30.759 30.300 0.028 0.000 1.014 127 R HN 0.970 nan 8.270 nan 0.000 0.503 128 G N 0.908 109.725 108.800 0.029 0.000 2.779 128 G HA2 -0.419 3.541 3.960 0.000 0.000 0.230 128 G HA3 -0.419 3.541 3.960 0.000 0.000 0.230 128 G C 0.634 175.544 174.900 0.016 0.000 1.243 128 G CA 0.845 45.960 45.100 0.024 0.000 0.769 128 G HN 0.474 nan 8.290 nan 0.000 0.516 129 T N -0.334 114.229 114.554 0.016 0.000 2.734 129 T HA 0.426 4.776 4.350 0.000 0.000 0.314 129 T C 0.503 175.208 174.700 0.008 0.000 1.057 129 T CA 0.681 62.788 62.100 0.012 0.000 1.047 129 T CB 1.148 70.025 68.868 0.014 0.000 0.991 129 T HN 0.992 nan 8.240 nan 0.000 0.540 130 Q N 1.872 121.676 119.800 0.006 0.000 2.313 130 Q HA 0.263 4.603 4.340 0.000 0.000 0.266 130 Q C -2.118 173.887 176.000 0.008 0.000 0.989 130 Q CA -1.690 54.115 55.803 0.003 0.000 0.890 130 Q CB 0.363 29.102 28.738 0.001 0.000 1.200 130 Q HN 0.495 nan 8.270 nan 0.000 0.396 131 P HA 0.033 nan 4.420 nan 0.000 0.272 131 P C -0.430 176.881 177.300 0.018 0.000 1.240 131 P CA -0.255 62.853 63.100 0.015 0.000 0.791 131 P CB 0.704 32.410 31.700 0.011 0.000 0.978 132 D N -0.599 119.818 120.400 0.028 0.000 2.178 132 D HA -0.033 4.607 4.640 0.000 0.000 0.201 132 D C 0.588 176.902 176.300 0.025 0.000 0.980 132 D CA 1.379 55.399 54.000 0.033 0.000 0.842 132 D CB 0.200 41.030 40.800 0.050 0.000 0.948 132 D HN 0.198 nan 8.370 nan 0.000 0.472 133 L N -0.214 121.021 121.223 0.020 0.000 2.565 133 L HA 0.216 4.556 4.340 0.000 0.000 0.261 133 L C -1.590 175.288 176.870 0.012 0.000 0.932 133 L CA -0.154 54.694 54.840 0.014 0.000 0.878 133 L CB 2.371 44.439 42.059 0.015 0.000 1.333 133 L HN -0.298 nan 8.230 nan 0.000 0.409 134 T N 5.235 119.792 114.554 0.005 0.000 2.829 134 T HA 0.618 4.968 4.350 0.000 0.000 0.280 134 T C -0.395 174.308 174.700 0.005 0.000 0.999 134 T CA -0.363 61.738 62.100 0.001 0.000 0.983 134 T CB 1.500 70.363 68.868 -0.008 0.000 0.968 134 T HN 0.384 nan 8.240 nan 0.000 0.446 135 L N 2.826 124.054 121.223 0.008 0.000 2.317 135 L HA 0.782 5.122 4.340 0.000 0.000 0.281 135 L C -0.703 176.139 176.870 -0.046 0.000 1.024 135 L CA -1.160 53.674 54.840 -0.009 0.000 0.810 135 L CB 1.675 43.764 42.059 0.050 0.000 1.240 135 L HN 0.278 nan 8.230 nan 0.000 0.427 136 V N 2.957 122.829 119.914 -0.071 0.000 2.483 136 V HA 0.441 4.561 4.120 0.000 0.000 0.297 136 V C -0.751 175.313 176.094 -0.050 0.000 1.027 136 V CA -0.363 61.957 62.300 0.033 0.000 0.855 136 V CB 1.636 33.562 31.823 0.173 0.000 0.995 136 V HN 0.392 nan 8.190 nan 0.000 0.424 137 F N 2.160 122.121 119.950 0.018 0.000 2.458 137 F HA 0.409 4.936 4.527 0.000 0.000 0.336 137 F C 0.557 176.444 175.800 0.145 0.000 1.114 137 F CA -0.691 57.325 58.000 0.027 0.000 0.987 137 F CB 1.411 40.365 39.000 -0.076 0.000 1.130 137 F HN 0.409 nan 8.300 nan 0.000 0.458 138 D N 5.542 126.103 120.400 0.267 0.000 2.383 138 D HA 0.191 4.831 4.640 0.000 0.000 0.245 138 D C -0.041 176.520 176.300 0.437 0.000 1.263 138 D CA 0.424 54.624 54.000 0.333 0.000 0.936 138 D CB -0.005 40.957 40.800 0.269 0.000 1.053 138 D HN 0.588 nan 8.370 nan 0.000 0.507 139 R N 1.735 122.474 120.500 0.399 0.000 0.961 139 R HA -0.169 4.171 4.340 0.000 0.000 0.431 139 R C -0.372 176.116 176.300 0.313 0.000 1.361 139 R CA -0.083 56.203 56.100 0.310 0.000 1.076 139 R CB -0.741 29.675 30.300 0.194 0.000 3.235 139 R HN 0.649 nan 8.270 nan 0.000 0.516 140 H N 4.686 123.794 119.070 0.062 0.000 2.481 140 H HA 0.203 4.759 4.556 0.000 0.000 0.339 140 H C -1.698 173.446 175.328 -0.306 0.000 1.131 140 H CA -1.983 53.950 56.048 -0.193 0.000 1.301 140 H CB 1.693 31.234 29.762 -0.369 0.000 1.476 140 H HN 0.229 nan 8.280 nan 0.000 0.529 141 P HA -0.192 nan 4.420 nan 0.000 0.221 141 P C 1.575 178.762 177.300 -0.187 0.000 1.141 141 P CA 0.680 63.514 63.100 -0.443 0.000 0.794 141 P CB 0.197 31.558 31.700 -0.564 0.000 0.764 142 V N -0.234 119.745 119.914 0.110 0.000 2.490 142 V HA -0.285 3.835 4.120 0.000 0.000 0.250 142 V C 2.146 178.229 176.094 -0.018 0.000 1.061 142 V CA 2.266 64.597 62.300 0.053 0.000 1.064 142 V CB -1.223 30.608 31.823 0.014 0.000 0.670 142 V HN 0.117 nan 8.190 nan 0.000 0.461 143 A N 0.052 122.874 122.820 0.004 0.000 1.908 143 A HA -0.198 4.123 4.320 0.000 0.000 0.218 143 A C 2.469 180.110 177.584 0.095 0.000 1.181 143 A CA 2.612 54.718 52.037 0.115 0.000 0.627 143 A CB -0.719 18.374 19.000 0.154 0.000 0.818 143 A HN 0.829 nan 8.150 nan 0.000 0.445 144 S N -1.649 114.004 115.700 -0.078 0.000 2.503 144 S HA -0.028 4.442 4.470 0.000 0.000 0.215 144 S C 1.635 176.239 174.600 0.007 0.000 1.003 144 S CA 1.165 59.334 58.200 -0.052 0.000 0.910 144 S CB -0.516 62.670 63.200 -0.022 0.000 0.790 144 S HN 0.731 nan 8.310 nan 0.000 0.514 145 T N -1.254 113.290 114.554 -0.016 0.000 3.040 145 T HA 0.297 4.648 4.350 0.000 0.000 0.252 145 T C 1.445 176.136 174.700 -0.014 0.000 1.064 145 T CA 0.618 62.712 62.100 -0.010 0.000 1.110 145 T CB -0.057 68.791 68.868 -0.033 0.000 0.921 145 T HN 0.213 nan 8.240 nan 0.000 0.480 146 V N 0.194 120.089 119.914 -0.032 0.000 3.097 146 V HA 0.117 4.237 4.120 0.000 0.000 0.223 146 V C 2.857 178.898 176.094 -0.088 0.000 1.199 146 V CA 0.369 62.635 62.300 -0.057 0.000 1.260 146 V CB -0.617 31.149 31.823 -0.094 0.000 1.155 146 V HN 0.490 nan 8.190 nan 0.000 0.509 147 C N 0.359 119.569 119.300 -0.150 0.000 2.442 147 C HA -0.120 4.340 4.460 0.000 0.000 0.279 147 C C 2.593 177.448 174.990 -0.224 0.000 1.237 147 C CA 1.153 59.984 59.018 -0.312 0.000 1.722 147 C CB -1.139 26.223 27.740 -0.631 0.000 2.056 147 C HN 0.538 nan 8.230 nan 0.000 0.469 148 F N 1.375 121.235 119.950 -0.150 0.000 2.102 148 F HA -0.048 4.479 4.527 0.000 0.000 0.298 148 F C -0.122 175.629 175.800 -0.081 0.000 1.105 148 F CA 1.922 59.862 58.000 -0.101 0.000 1.239 148 F CB -2.034 36.885 39.000 -0.136 0.000 0.991 148 F HN 0.198 nan 8.300 nan 0.000 0.474 149 P HA -0.169 nan 4.420 nan 0.000 0.216 149 P C 1.472 178.791 177.300 0.032 0.000 1.153 149 P CA 2.094 65.228 63.100 0.057 0.000 0.848 149 P CB -0.226 31.499 31.700 0.042 0.000 0.787 150 A N 0.365 123.171 122.820 -0.024 0.000 1.865 150 A HA -0.185 4.135 4.320 0.000 0.000 0.217 150 A C 2.369 179.947 177.584 -0.011 0.000 1.191 150 A CA 2.469 54.484 52.037 -0.036 0.000 0.623 150 A CB -1.724 17.202 19.000 -0.123 0.000 0.826 150 A HN 0.187 nan 8.150 nan 0.000 0.444 151 A N -0.473 122.290 122.820 -0.095 0.000 1.884 151 A HA -0.263 4.057 4.320 0.000 0.000 0.219 151 A C 2.213 179.770 177.584 -0.045 0.000 1.197 151 A CA 2.004 53.977 52.037 -0.106 0.000 0.637 151 A CB -0.555 18.339 19.000 -0.177 0.000 0.827 151 A HN 0.417 nan 8.150 nan 0.000 0.450 152 R N -1.873 118.628 120.500 0.000 0.000 2.120 152 R HA -0.124 4.216 4.340 0.000 0.000 0.234 152 R C 2.031 178.348 176.300 0.028 0.000 1.123 152 R CA 1.631 57.742 56.100 0.018 0.000 0.975 152 R CB -1.100 29.226 30.300 0.044 0.000 0.866 152 R HN 0.817 nan 8.270 nan 0.000 0.446 153 Y N 1.234 121.498 120.300 -0.059 0.000 2.200 153 Y HA -0.100 4.450 4.550 0.000 0.000 0.290 153 Y C 1.974 177.831 175.900 -0.072 0.000 1.137 153 Y CA 1.281 59.342 58.100 -0.065 0.000 1.163 153 Y CB -0.376 38.032 38.460 -0.087 0.000 0.988 153 Y HN -0.099 nan 8.280 nan 0.000 0.518 154 L N -0.227 120.830 121.223 -0.277 0.000 2.093 154 L HA -0.175 4.165 4.340 0.000 0.000 0.208 154 L C 2.279 178.976 176.870 -0.287 0.000 1.085 154 L CA 0.938 55.564 54.840 -0.358 0.000 0.755 154 L CB -0.492 41.467 42.059 -0.167 0.000 0.904 154 L HN 0.255 nan 8.230 nan 0.000 0.435 155 L N -0.355 120.758 121.223 -0.184 0.000 2.465 155 L HA 0.041 4.382 4.340 0.000 0.000 0.224 155 L C 1.477 178.262 176.870 -0.142 0.000 1.145 155 L CA 0.727 55.486 54.840 -0.136 0.000 0.834 155 L CB -0.573 41.443 42.059 -0.072 0.000 0.944 155 L HN 0.552 nan 8.230 nan 0.000 0.451 156 G N -0.197 108.493 108.800 -0.183 0.000 2.132 156 G HA2 -0.236 3.724 3.960 0.000 0.000 0.234 156 G HA3 -0.236 3.724 3.960 0.000 0.000 0.234 156 G C 0.322 175.184 174.900 -0.063 0.000 0.989 156 G CA 0.328 45.340 45.100 -0.146 0.000 0.676 156 G HN 0.322 nan 8.290 nan 0.000 0.522 157 D N -0.496 119.883 120.400 -0.036 0.000 2.347 157 D HA 0.239 4.879 4.640 0.000 0.000 0.213 157 D C 1.210 177.525 176.300 0.025 0.000 0.985 157 D CA 0.816 54.817 54.000 0.000 0.000 0.879 157 D CB 0.276 41.080 40.800 0.008 0.000 0.919 157 D HN 0.552 nan 8.370 nan 0.000 0.526 158 M N -0.050 119.576 119.600 0.045 0.000 2.470 158 M HA 0.196 4.676 4.480 0.000 0.000 0.285 158 M C -0.898 175.490 176.300 0.147 0.000 1.213 158 M CA -0.537 54.814 55.300 0.085 0.000 0.901 158 M CB 2.304 34.964 32.600 0.099 0.000 1.718 158 M HN -0.124 nan 8.290 nan 0.000 0.469 159 S N 1.989 117.764 115.700 0.125 0.000 2.669 159 S HA 0.311 4.782 4.470 0.000 0.000 0.270 159 S C 0.683 175.360 174.600 0.128 0.000 1.225 159 S CA -0.609 57.682 58.200 0.153 0.000 0.991 159 S CB 1.207 64.454 63.200 0.079 0.000 0.987 159 S HN 0.865 nan 8.310 nan 0.000 0.552 160 M N 1.154 120.799 119.600 0.075 0.000 2.149 160 M HA -0.037 4.443 4.480 0.000 0.000 0.261 160 M C 2.126 178.380 176.300 -0.077 0.000 1.064 160 M CA 1.417 56.627 55.300 -0.151 0.000 1.102 160 M CB -1.497 31.028 32.600 -0.125 0.000 1.369 160 M HN 0.902 nan 8.290 nan 0.000 0.408 161 C N -0.142 119.149 119.300 -0.014 0.000 2.440 161 C HA 0.081 4.541 4.460 0.000 0.000 0.278 161 C C 2.751 177.747 174.990 0.010 0.000 1.295 161 C CA 1.194 60.214 59.018 0.004 0.000 1.738 161 C CB -1.612 26.139 27.740 0.018 0.000 1.987 161 C HN 0.651 nan 8.230 nan 0.000 0.492 162 A N 0.085 122.915 122.820 0.016 0.000 1.897 162 A HA -0.030 4.290 4.320 0.000 0.000 0.215 162 A C 2.046 179.638 177.584 0.014 0.000 1.181 162 A CA 1.628 53.678 52.037 0.023 0.000 0.620 162 A CB -0.797 18.225 19.000 0.036 0.000 0.821 162 A HN 0.602 nan 8.150 nan 0.000 0.443 163 L N -0.765 120.452 121.223 -0.010 0.000 2.046 163 L HA -0.155 4.185 4.340 0.000 0.000 0.208 163 L C 2.347 179.220 176.870 0.005 0.000 1.077 163 L CA 1.986 56.810 54.840 -0.027 0.000 0.747 163 L CB -0.431 41.536 42.059 -0.152 0.000 0.896 163 L HN 0.301 nan 8.230 nan 0.000 0.432 164 M N -0.774 118.830 119.600 0.007 0.000 2.159 164 M HA -0.141 4.339 4.480 0.000 0.000 0.263 164 M C 2.395 178.701 176.300 0.010 0.000 1.063 164 M CA 1.637 56.947 55.300 0.017 0.000 1.110 164 M CB -1.458 31.155 32.600 0.022 0.000 1.374 164 M HN 0.477 nan 8.290 nan 0.000 0.411 165 A N 0.456 123.284 122.820 0.014 0.000 1.883 165 A HA -0.186 4.134 4.320 0.000 0.000 0.217 165 A C 2.178 179.770 177.584 0.013 0.000 1.186 165 A CA 1.568 53.614 52.037 0.016 0.000 0.624 165 A CB -0.426 18.586 19.000 0.021 0.000 0.822 165 A HN 0.360 nan 8.150 nan 0.000 0.444 166 M N -0.540 119.069 119.600 0.015 0.000 2.059 166 M HA -0.093 4.387 4.480 0.000 0.000 0.259 166 M C 2.264 178.564 176.300 0.001 0.000 1.072 166 M CA 1.351 56.660 55.300 0.014 0.000 1.117 166 M CB -1.578 31.035 32.600 0.022 0.000 1.320 166 M HN 0.212 nan 8.290 nan 0.000 0.408 167 V N 0.833 120.746 119.914 -0.001 0.000 2.392 167 V HA -0.243 3.877 4.120 0.000 0.000 0.249 167 V C 2.661 178.731 176.094 -0.040 0.000 1.059 167 V CA 1.780 64.067 62.300 -0.021 0.000 1.051 167 V CB -1.395 30.421 31.823 -0.012 0.000 0.658 167 V HN 0.529 nan 8.190 nan 0.000 0.455 168 A N 0.393 123.195 122.820 -0.030 0.000 2.067 168 A HA -0.166 4.154 4.320 0.000 0.000 0.219 168 A C 2.278 179.847 177.584 -0.025 0.000 1.158 168 A CA 1.948 53.968 52.037 -0.029 0.000 0.661 168 A CB -0.676 18.316 19.000 -0.013 0.000 0.801 168 A HN 0.651 nan 8.150 nan 0.000 0.452 169 T N -2.427 112.115 114.554 -0.021 0.000 3.107 169 T HA 0.327 4.677 4.350 0.000 0.000 0.249 169 T C 0.440 175.114 174.700 -0.043 0.000 1.096 169 T CA -0.079 62.009 62.100 -0.021 0.000 1.012 169 T CB -0.651 68.215 68.868 -0.005 0.000 0.977 169 T HN 0.247 nan 8.240 nan 0.000 0.527 170 L N 3.886 125.075 121.223 -0.055 0.000 2.455 170 L HA 0.419 4.759 4.340 0.000 0.000 0.272 170 L C -2.516 174.295 176.870 -0.098 0.000 1.174 170 L CA -1.569 53.219 54.840 -0.087 0.000 0.869 170 L CB 0.359 42.374 42.059 -0.073 0.000 1.130 170 L HN -0.047 nan 8.230 nan 0.000 0.474 171 P HA 0.214 nan 4.420 nan 0.000 0.282 171 P C -1.208 176.033 177.300 -0.098 0.000 1.259 171 P CA -0.757 62.259 63.100 -0.140 0.000 0.826 171 P CB 0.793 32.352 31.700 -0.236 0.000 1.064 172 R N 1.378 121.874 120.500 -0.006 0.000 2.401 172 R HA 0.050 4.390 4.340 0.000 0.000 0.299 172 R C 0.125 176.503 176.300 0.131 0.000 1.064 172 R CA -0.134 55.991 56.100 0.041 0.000 1.000 172 R CB 0.080 30.406 30.300 0.044 0.000 0.973 172 R HN 0.402 nan 8.270 nan 0.000 0.438 173 E N 6.781 127.058 120.200 0.128 0.000 2.217 173 E HA 0.123 4.473 4.350 0.000 0.000 0.279 173 E C -2.108 174.581 176.600 0.149 0.000 1.068 173 E CA -1.928 54.597 56.400 0.207 0.000 0.882 173 E CB 0.709 30.500 29.700 0.152 0.000 1.039 173 E HN 0.317 nan 8.360 nan 0.000 0.418 174 P HA -0.035 nan 4.420 nan 0.000 0.273 174 P C -0.719 176.640 177.300 0.099 0.000 1.250 174 P CA -0.271 62.898 63.100 0.116 0.000 0.793 174 P CB 0.282 32.059 31.700 0.129 0.000 1.011 175 Q N -0.149 119.697 119.800 0.076 0.000 2.326 175 Q HA 0.198 4.538 4.340 0.000 0.000 0.314 175 Q C 0.693 176.725 176.000 0.054 0.000 1.091 175 Q CA 0.451 56.290 55.803 0.060 0.000 0.974 175 Q CB -0.691 28.078 28.738 0.052 0.000 1.220 175 Q HN 0.862 nan 8.270 nan 0.000 0.398 176 G N 1.555 110.380 108.800 0.042 0.000 2.201 176 G HA2 -0.195 3.765 3.960 0.000 0.000 0.212 176 G HA3 -0.195 3.765 3.960 0.000 0.000 0.212 176 G C 0.368 175.277 174.900 0.015 0.000 0.994 176 G CA -0.397 44.717 45.100 0.023 0.000 0.644 176 G HN 1.083 nan 8.290 nan 0.000 0.508 177 G N 0.141 108.968 108.800 0.046 0.000 2.491 177 G HA2 0.453 4.413 3.960 0.000 0.000 0.242 177 G HA3 0.453 4.413 3.960 0.000 0.000 0.242 177 G C -0.278 174.711 174.900 0.148 0.000 1.266 177 G CA 0.017 45.187 45.100 0.117 0.000 0.844 177 G HN 0.400 nan 8.290 nan 0.000 0.571 178 N N 0.471 119.300 118.700 0.216 0.000 2.352 178 N HA 0.310 5.050 4.740 0.000 0.000 0.291 178 N C -1.371 174.328 175.510 0.316 0.000 1.040 178 N CA -0.442 52.766 53.050 0.263 0.000 0.864 178 N CB 2.873 41.508 38.487 0.246 0.000 1.440 178 N HN 0.476 nan 8.380 nan 0.000 0.483 179 I N 1.563 122.292 120.570 0.265 0.000 2.406 179 I HA 0.373 4.543 4.170 0.000 0.000 0.290 179 I C -1.133 175.134 176.117 0.250 0.000 0.999 179 I CA -0.756 60.681 61.300 0.227 0.000 1.124 179 I CB 1.357 39.380 38.000 0.039 0.000 1.289 179 I HN 0.110 nan 8.210 nan 0.000 0.441 180 V N 8.250 128.298 119.914 0.224 0.000 2.313 180 V HA 0.296 4.416 4.120 0.000 0.000 0.278 180 V C -0.091 176.077 176.094 0.123 0.000 1.017 180 V CA -0.573 61.843 62.300 0.194 0.000 0.823 180 V CB 1.449 33.356 31.823 0.139 0.000 1.010 180 V HN 0.479 nan 8.190 nan 0.000 0.443 181 V N 5.047 125.017 119.914 0.094 0.000 2.498 181 V HA 0.299 4.420 4.120 0.000 0.000 0.279 181 V C 0.831 176.906 176.094 -0.031 0.000 1.048 181 V CA -0.239 62.068 62.300 0.012 0.000 0.967 181 V CB 1.855 33.687 31.823 0.014 0.000 0.988 181 V HN 0.992 nan 8.190 nan 0.000 0.473 182 T N 1.764 116.253 114.554 -0.108 0.000 2.856 182 T HA 0.586 4.936 4.350 0.000 0.000 0.292 182 T C -0.007 174.596 174.700 -0.163 0.000 0.980 182 T CA -0.427 61.611 62.100 -0.103 0.000 1.091 182 T CB 1.185 69.990 68.868 -0.105 0.000 0.936 182 T HN 0.841 nan 8.240 nan 0.000 0.503 183 T N 0.926 115.427 114.554 -0.089 0.000 2.924 183 T HA 0.794 5.145 4.350 0.000 0.000 0.291 183 T C -0.946 173.727 174.700 -0.045 0.000 1.045 183 T CA -0.996 61.063 62.100 -0.069 0.000 1.015 183 T CB 1.707 70.611 68.868 0.060 0.000 1.103 183 T HN 0.839 nan 8.240 nan 0.000 0.496 184 L N 1.730 122.942 121.223 -0.018 0.000 2.700 184 L HA 0.428 4.768 4.340 0.000 0.000 0.255 184 L C -1.236 175.670 176.870 0.060 0.000 0.933 184 L CA -0.551 54.287 54.840 -0.004 0.000 0.920 184 L CB 1.813 43.821 42.059 -0.085 0.000 1.472 184 L HN 1.080 nan 8.230 nan 0.000 0.426 185 N N 2.346 121.090 118.700 0.072 0.000 2.492 185 N HA 0.287 5.027 4.740 0.000 0.000 0.260 185 N C 0.943 176.517 175.510 0.107 0.000 1.215 185 N CA -0.183 52.921 53.050 0.090 0.000 0.923 185 N CB 0.982 39.508 38.487 0.066 0.000 1.092 185 N HN 0.413 nan 8.380 nan 0.000 0.448 186 V N -0.135 119.845 119.914 0.110 0.000 2.324 186 V HA -0.279 3.842 4.120 0.000 0.000 0.250 186 V C 2.151 178.288 176.094 0.073 0.000 1.060 186 V CA 1.928 64.289 62.300 0.102 0.000 1.042 186 V CB -1.167 30.692 31.823 0.060 0.000 0.650 186 V HN 0.707 nan 8.190 nan 0.000 0.450 187 E N 0.509 120.743 120.200 0.055 0.000 2.048 187 E HA -0.279 4.071 4.350 0.000 0.000 0.202 187 E C 2.229 178.860 176.600 0.052 0.000 1.021 187 E CA 2.071 58.495 56.400 0.040 0.000 0.825 187 E CB -0.387 29.334 29.700 0.035 0.000 0.756 187 E HN 0.705 nan 8.360 nan 0.000 0.454 188 E N -0.888 119.353 120.200 0.068 0.000 2.152 188 E HA -0.158 4.192 4.350 0.000 0.000 0.192 188 E C 1.939 178.609 176.600 0.117 0.000 0.983 188 E CA 1.497 57.940 56.400 0.072 0.000 0.818 188 E CB -0.293 29.441 29.700 0.056 0.000 0.758 188 E HN 0.565 nan 8.360 nan 0.000 0.467 189 H N -0.604 118.466 119.070 0.000 0.000 2.321 189 H HA -0.103 4.453 4.556 0.000 0.000 0.300 189 H C 1.578 176.900 175.328 -0.011 0.000 1.087 189 H CA 1.347 57.387 56.048 -0.013 0.000 1.319 189 H CB 0.156 29.899 29.762 -0.032 0.000 1.379 189 H HN 0.157 nan 8.280 nan 0.000 0.501 190 I N 1.143 121.707 120.570 -0.009 0.000 2.226 190 I HA -0.227 3.943 4.170 0.000 0.000 0.245 190 I C 2.645 178.764 176.117 0.003 0.000 1.100 190 I CA 1.124 62.380 61.300 -0.073 0.000 1.374 190 I CB -1.210 36.748 38.000 -0.070 0.000 1.057 190 I HN 0.325 nan 8.210 nan 0.000 0.413 191 R N 0.356 120.874 120.500 0.031 0.000 2.117 191 R HA -0.185 4.155 4.340 0.000 0.000 0.243 191 R C 2.423 178.754 176.300 0.051 0.000 1.143 191 R CA 1.483 57.606 56.100 0.037 0.000 0.968 191 R CB -0.115 30.208 30.300 0.038 0.000 0.863 191 R HN 0.299 nan 8.270 nan 0.000 0.444 192 R N -0.075 120.473 120.500 0.080 0.000 2.090 192 R HA -0.015 4.325 4.340 0.000 0.000 0.228 192 R C 2.323 178.682 176.300 0.099 0.000 1.110 192 R CA 0.892 57.047 56.100 0.092 0.000 0.973 192 R CB -0.073 30.298 30.300 0.117 0.000 0.869 192 R HN 0.176 nan 8.270 nan 0.000 0.440 193 L N -0.262 121.024 121.223 0.105 0.000 2.027 193 L HA -0.139 4.201 4.340 0.000 0.000 0.206 193 L C 2.538 179.444 176.870 0.061 0.000 1.074 193 L CA 1.034 55.931 54.840 0.096 0.000 0.745 193 L CB -0.334 41.765 42.059 0.066 0.000 0.898 193 L HN 0.054 nan 8.230 nan 0.000 0.433 194 R N 0.598 121.122 120.500 0.039 0.000 2.112 194 R HA -0.228 4.112 4.340 0.000 0.000 0.242 194 R C 2.261 178.579 176.300 0.030 0.000 1.137 194 R CA 2.616 58.732 56.100 0.027 0.000 0.944 194 R CB -1.244 29.067 30.300 0.019 0.000 0.857 194 R HN 0.462 nan 8.270 nan 0.000 0.435 195 T N -1.467 113.108 114.554 0.035 0.000 2.833 195 T HA -0.129 4.221 4.350 0.000 0.000 0.269 195 T C 1.999 176.720 174.700 0.035 0.000 1.054 195 T CA 2.293 64.412 62.100 0.032 0.000 1.135 195 T CB -0.567 68.322 68.868 0.034 0.000 0.869 195 T HN 0.437 nan 8.240 nan 0.000 0.466 196 R N 0.333 120.860 120.500 0.046 0.000 2.317 196 R HA 0.811 5.151 4.340 0.000 0.000 0.208 196 R C 1.222 177.545 176.300 0.039 0.000 0.914 196 R CA 0.732 56.861 56.100 0.048 0.000 1.060 196 R CB -0.869 29.473 30.300 0.069 0.000 1.015 196 R HN 0.824 nan 8.270 nan 0.000 0.498 197 A N 0.145 122.984 122.820 0.031 0.000 2.264 197 A HA 0.747 5.067 4.320 0.000 0.000 0.304 197 A C 0.916 178.506 177.584 0.011 0.000 1.100 197 A CA 0.027 52.076 52.037 0.019 0.000 0.839 197 A CB 0.259 19.269 19.000 0.017 0.000 1.121 197 A HN 0.882 nan 8.150 nan 0.000 0.496 198 R N -0.791 119.710 120.500 0.003 0.000 2.801 198 R HA 0.542 4.882 4.340 0.000 0.000 0.273 198 R C 1.736 178.038 176.300 0.003 0.000 1.080 198 R CA 0.861 56.962 56.100 0.001 0.000 1.197 198 R CB -1.543 28.754 30.300 -0.004 0.000 1.109 198 R HN 2.337 nan 8.270 nan 0.000 0.535 199 I N 0.101 120.672 120.570 0.003 0.000 4.420 199 I HA -0.181 3.989 4.170 0.000 0.000 0.103 199 I C 1.843 177.962 176.117 0.004 0.000 0.689 199 I CA 3.116 64.418 61.300 0.004 0.000 0.769 199 I CB -1.384 36.618 38.000 0.003 0.000 0.627 199 I HN 1.260 nan 8.210 nan 0.000 0.250 200 G N 0.879 109.681 108.800 0.003 0.000 4.420 200 G HA2 0.479 4.439 3.960 0.000 0.000 0.299 200 G HA3 0.479 4.439 3.960 0.000 0.000 0.299 200 G C 0.074 174.974 174.900 0.001 0.000 1.343 200 G CA 0.569 45.671 45.100 0.003 0.000 1.272 200 G HN 0.910 nan 8.290 nan 0.000 0.610 201 E N 0.590 120.790 120.200 -0.001 0.000 2.354 201 E HA 0.172 4.522 4.350 0.000 0.000 0.269 201 E C 0.171 176.769 176.600 -0.005 0.000 1.036 201 E CA -0.297 56.100 56.400 -0.006 0.000 0.876 201 E CB 0.728 30.422 29.700 -0.011 0.000 1.009 201 E HN 0.328 nan 8.360 nan 0.000 0.416 202 Q N 2.698 122.494 119.800 -0.006 0.000 2.327 202 Q HA 0.278 4.618 4.340 0.000 0.000 0.254 202 Q C -0.466 175.532 176.000 -0.003 0.000 0.952 202 Q CA -0.056 55.746 55.803 -0.002 0.000 0.884 202 Q CB 1.133 29.873 28.738 0.003 0.000 1.224 202 Q HN 0.519 nan 8.270 nan 0.000 0.422 203 I N 1.353 121.925 120.570 0.003 0.000 2.412 203 I HA 0.075 4.245 4.170 0.000 0.000 0.296 203 I C -0.115 176.013 176.117 0.019 0.000 0.987 203 I CA -0.509 60.797 61.300 0.010 0.000 1.180 203 I CB 1.501 39.499 38.000 -0.003 0.000 1.340 203 I HN 0.454 nan 8.210 nan 0.000 0.455 204 D N 6.817 127.248 120.400 0.050 0.000 2.508 204 D HA 0.125 4.765 4.640 0.000 0.000 0.224 204 D C 1.236 177.557 176.300 0.035 0.000 1.171 204 D CA -0.016 54.026 54.000 0.070 0.000 1.006 204 D CB 0.492 41.382 40.800 0.150 0.000 1.073 204 D HN 0.286 nan 8.370 nan 0.000 0.513 205 I N 1.478 122.049 120.570 0.003 0.000 2.264 205 I HA -0.240 3.930 4.170 0.000 0.000 0.248 205 I C 2.133 178.240 176.117 -0.016 0.000 1.111 205 I CA 1.001 62.286 61.300 -0.025 0.000 1.382 205 I CB -1.258 36.729 38.000 -0.021 0.000 1.060 205 I HN 0.269 nan 8.210 nan 0.000 0.418 206 T N 1.609 116.166 114.554 0.004 0.000 2.746 206 T HA -0.177 4.173 4.350 0.000 0.000 0.267 206 T C 1.992 176.693 174.700 0.002 0.000 1.039 206 T CA 1.276 63.378 62.100 0.004 0.000 1.142 206 T CB -0.456 68.418 68.868 0.010 0.000 0.866 206 T HN 0.217 nan 8.240 nan 0.000 0.444 207 L N 0.699 121.939 121.223 0.029 0.000 2.027 207 L HA 0.085 4.425 4.340 0.000 0.000 0.206 207 L C 2.139 179.001 176.870 -0.014 0.000 1.074 207 L CA 1.481 56.345 54.840 0.039 0.000 0.745 207 L CB -0.536 41.609 42.059 0.144 0.000 0.898 207 L HN 0.207 nan 8.230 nan 0.000 0.433 208 I N -0.227 120.314 120.570 -0.048 0.000 2.179 208 I HA -0.291 3.879 4.170 0.000 0.000 0.242 208 I C 2.631 178.700 176.117 -0.079 0.000 1.088 208 I CA 1.320 62.536 61.300 -0.139 0.000 1.357 208 I CB -0.692 37.147 38.000 -0.269 0.000 1.051 208 I HN 0.352 nan 8.210 nan 0.000 0.409 209 A N 0.033 122.826 122.820 -0.046 0.000 1.908 209 A HA -0.242 4.078 4.320 0.000 0.000 0.218 209 A C 2.409 179.995 177.584 0.003 0.000 1.181 209 A CA 2.643 54.678 52.037 -0.002 0.000 0.627 209 A CB -1.204 17.798 19.000 0.004 0.000 0.818 209 A HN 0.409 nan 8.150 nan 0.000 0.445 210 T N 0.161 114.697 114.554 -0.030 0.000 2.777 210 T HA -0.043 4.307 4.350 0.000 0.000 0.266 210 T C 1.816 176.455 174.700 -0.102 0.000 1.040 210 T CA 1.350 63.412 62.100 -0.063 0.000 1.141 210 T CB -0.339 68.482 68.868 -0.077 0.000 0.868 210 T HN 0.344 nan 8.240 nan 0.000 0.444 211 L N 0.347 121.500 121.223 -0.116 0.000 2.083 211 L HA -0.082 4.259 4.340 0.000 0.000 0.209 211 L C 2.850 179.698 176.870 -0.036 0.000 1.083 211 L CA 1.305 56.053 54.840 -0.154 0.000 0.752 211 L CB -0.336 41.590 42.059 -0.221 0.000 0.899 211 L HN 0.175 nan 8.230 nan 0.000 0.433 212 R N -0.466 120.025 120.500 -0.016 0.000 2.075 212 R HA -0.120 4.220 4.340 0.000 0.000 0.232 212 R C 2.061 178.404 176.300 0.072 0.000 1.126 212 R CA 1.334 57.442 56.100 0.013 0.000 0.963 212 R CB -0.289 30.062 30.300 0.086 0.000 0.858 212 R HN 0.406 nan 8.270 nan 0.000 0.435 213 N N 0.178 118.938 118.700 0.100 0.000 2.171 213 N HA -0.102 4.638 4.740 0.000 0.000 0.184 213 N C 1.866 177.287 175.510 -0.148 0.000 1.021 213 N CA 0.958 54.068 53.050 0.100 0.000 0.854 213 N CB -0.276 38.221 38.487 0.018 0.000 0.994 213 N HN -0.010 nan 8.380 nan 0.000 0.426 214 V N 0.734 120.515 119.914 -0.221 0.000 2.332 214 V HA -0.242 3.878 4.120 0.000 0.000 0.248 214 V C 1.745 177.647 176.094 -0.320 0.000 1.055 214 V CA 1.467 63.575 62.300 -0.319 0.000 1.038 214 V CB -0.674 30.936 31.823 -0.355 0.000 0.651 214 V HN 0.258 nan 8.190 nan 0.000 0.450 215 Y N -1.401 118.758 120.300 -0.235 0.000 2.373 215 Y HA -0.073 4.477 4.550 0.000 0.000 0.293 215 Y C 2.115 177.879 175.900 -0.226 0.000 1.129 215 Y CA 1.368 59.315 58.100 -0.255 0.000 1.226 215 Y CB -0.418 37.846 38.460 -0.325 0.000 1.000 215 Y HN 0.196 nan 8.280 nan 0.000 0.549 216 F N -1.102 118.886 119.950 0.065 0.000 2.163 216 F HA -0.250 4.277 4.527 0.000 0.000 0.297 216 F C 2.295 178.102 175.800 0.013 0.000 1.094 216 F CA 0.911 58.953 58.000 0.071 0.000 1.290 216 F CB -0.400 38.677 39.000 0.127 0.000 1.017 216 F HN -0.021 nan 8.300 nan 0.000 0.483 217 M N -0.534 119.094 119.600 0.047 0.000 2.149 217 M HA -0.228 4.252 4.480 0.000 0.000 0.261 217 M C 2.167 178.426 176.300 -0.068 0.000 1.064 217 M CA 1.362 56.621 55.300 -0.069 0.000 1.102 217 M CB -0.481 31.965 32.600 -0.257 0.000 1.369 217 M HN 0.236 nan 8.290 nan 0.000 0.408 218 L N 0.025 121.184 121.223 -0.107 0.000 2.027 218 L HA -0.090 4.250 4.340 0.000 0.000 0.206 218 L C 2.222 179.064 176.870 -0.045 0.000 1.074 218 L CA 1.541 56.307 54.840 -0.124 0.000 0.745 218 L CB -0.556 41.392 42.059 -0.185 0.000 0.898 218 L HN 0.005 nan 8.230 nan 0.000 0.433 219 V N 0.571 120.502 119.914 0.028 0.000 2.287 219 V HA -0.314 3.806 4.120 0.000 0.000 0.248 219 V C 2.441 178.588 176.094 0.088 0.000 1.053 219 V CA 1.982 64.305 62.300 0.040 0.000 1.027 219 V CB -1.002 30.917 31.823 0.160 0.000 0.646 219 V HN 0.520 nan 8.190 nan 0.000 0.447 220 N N 0.180 118.998 118.700 0.196 0.000 2.069 220 N HA -0.158 4.582 4.740 0.000 0.000 0.191 220 N C 1.920 177.563 175.510 0.220 0.000 1.031 220 N CA 2.071 55.272 53.050 0.252 0.000 0.852 220 N CB -0.852 37.767 38.487 0.220 0.000 1.018 220 N HN 0.482 nan 8.380 nan 0.000 0.423 221 T N 0.903 115.516 114.554 0.098 0.000 2.665 221 T HA -0.145 4.206 4.350 0.000 0.000 0.268 221 T C 2.234 177.053 174.700 0.198 0.000 1.035 221 T CA 1.343 63.497 62.100 0.091 0.000 1.151 221 T CB -0.599 68.192 68.868 -0.128 0.000 0.862 221 T HN 0.348 nan 8.240 nan 0.000 0.438 222 C N 0.764 120.100 119.300 0.060 0.000 2.440 222 C HA -0.053 4.407 4.460 0.000 0.000 0.278 222 C C 2.648 177.673 174.990 0.059 0.000 1.295 222 C CA 0.107 59.132 59.018 0.011 0.000 1.738 222 C CB -1.341 26.318 27.740 -0.135 0.000 1.987 222 C HN 0.582 nan 8.230 nan 0.000 0.492 223 H N -0.350 118.788 119.070 0.114 0.000 2.290 223 H HA -0.154 4.402 4.556 0.000 0.000 0.298 223 H C 2.110 177.538 175.328 0.167 0.000 1.087 223 H CA 1.973 58.087 56.048 0.109 0.000 1.291 223 H CB -0.961 28.870 29.762 0.115 0.000 1.369 223 H HN 0.522 nan 8.280 nan 0.000 0.492 224 F N 1.361 121.444 119.950 0.222 0.000 2.043 224 F HA -0.261 4.266 4.527 0.000 0.000 0.297 224 F C 2.484 178.378 175.800 0.156 0.000 1.118 224 F CA 1.492 59.606 58.000 0.189 0.000 1.202 224 F CB -0.626 38.521 39.000 0.245 0.000 0.965 224 F HN -0.002 nan 8.300 nan 0.000 0.482 225 L N -0.490 120.924 121.223 0.319 0.000 2.093 225 L HA -0.163 4.177 4.340 0.000 0.000 0.208 225 L C 2.475 179.383 176.870 0.062 0.000 1.085 225 L CA 1.185 56.130 54.840 0.176 0.000 0.755 225 L CB -0.688 41.526 42.059 0.258 0.000 0.904 225 L HN 0.066 nan 8.230 nan 0.000 0.435 226 R N 1.090 121.633 120.500 0.072 0.000 2.148 226 R HA -0.100 4.240 4.340 0.000 0.000 0.227 226 R C 2.073 178.381 176.300 0.013 0.000 1.103 226 R CA 1.478 57.600 56.100 0.038 0.000 0.983 226 R CB -0.576 29.751 30.300 0.044 0.000 0.874 226 R HN 0.418 nan 8.270 nan 0.000 0.451 227 S N -1.208 114.490 115.700 -0.002 0.000 2.743 227 S HA 0.228 4.698 4.470 0.000 0.000 0.230 227 S C 1.200 175.739 174.600 -0.101 0.000 0.950 227 S CA 0.127 58.300 58.200 -0.045 0.000 0.976 227 S CB -0.215 62.959 63.200 -0.044 0.000 0.779 227 S HN 0.532 nan 8.310 nan 0.000 0.487 228 G N 1.118 109.863 108.800 -0.092 0.000 2.189 228 G HA2 -0.308 3.652 3.960 0.000 0.000 0.267 228 G HA3 -0.308 3.652 3.960 0.000 0.000 0.267 228 G C 0.255 175.054 174.900 -0.169 0.000 0.975 228 G CA 0.216 45.255 45.100 -0.101 0.000 0.644 228 G HN 0.603 nan 8.290 nan 0.000 0.537 229 R N -0.424 119.888 120.500 -0.312 0.000 2.577 229 R HA 0.612 4.952 4.340 0.000 0.000 0.269 229 R C 0.616 176.704 176.300 -0.353 0.000 1.084 229 R CA 0.246 56.050 56.100 -0.493 0.000 1.163 229 R CB 1.277 30.958 30.300 -1.032 0.000 1.100 229 R HN 0.671 nan 8.270 nan 0.000 0.547 230 V N -0.789 118.994 119.914 -0.218 0.000 3.040 230 V HA 0.329 4.449 4.120 0.000 0.000 0.312 230 V C 1.021 177.155 176.094 0.066 0.000 1.115 230 V CA -1.016 61.248 62.300 -0.060 0.000 0.998 230 V CB 1.580 33.279 31.823 -0.206 0.000 1.042 230 V HN 1.111 nan 8.190 nan 0.000 0.433 231 W N 1.256 122.406 121.300 -0.250 0.000 2.424 231 W HA -0.042 4.618 4.660 0.000 0.000 0.264 231 W C 1.443 177.890 176.519 -0.120 0.000 1.229 231 W CA 1.014 58.066 57.345 -0.489 0.000 1.208 231 W CB -0.574 28.071 29.460 -1.358 0.000 1.127 231 W HN 0.685 nan 8.180 nan 0.000 0.588 232 R N 0.716 120.748 120.500 -0.779 0.000 2.119 232 R HA -0.059 4.281 4.340 0.000 0.000 0.222 232 R C -0.014 176.235 176.300 -0.086 0.000 1.088 232 R CA 0.813 56.542 56.100 -0.618 0.000 0.984 232 R CB -0.528 29.258 30.300 -0.858 0.000 0.884 232 R HN -0.062 nan 8.270 nan 0.000 0.447 233 D N 0.884 121.269 120.400 -0.025 0.000 2.449 233 D HA 0.043 4.683 4.640 0.000 0.000 0.278 233 D C 0.951 177.386 176.300 0.225 0.000 1.417 233 D CA 1.113 55.165 54.000 0.087 0.000 1.192 233 D CB 0.123 40.956 40.800 0.055 0.000 1.129 233 D HN 0.505 nan 8.370 nan 0.000 0.539 234 G N 1.699 110.608 108.800 0.181 0.000 2.184 234 G HA2 -0.256 3.704 3.960 0.000 0.000 0.206 234 G HA3 -0.256 3.704 3.960 0.000 0.000 0.206 234 G C 0.845 175.872 174.900 0.212 0.000 0.995 234 G CA 0.004 45.216 45.100 0.186 0.000 0.651 234 G HN 0.514 nan 8.290 nan 0.000 0.511 235 W N 1.301 122.634 121.300 0.055 0.000 2.379 235 W HA -0.020 4.640 4.660 0.000 0.000 0.307 235 W C 1.970 178.529 176.519 0.067 0.000 1.200 235 W CA 2.146 59.542 57.345 0.086 0.000 1.297 235 W CB -0.643 28.868 29.460 0.086 0.000 1.140 235 W HN 0.253 nan 8.180 nan 0.000 0.507 236 G N 0.504 109.429 108.800 0.209 0.000 2.440 236 G HA2 -0.386 3.574 3.960 0.000 0.000 0.218 236 G HA3 -0.386 3.574 3.960 0.000 0.000 0.218 236 G C 1.485 176.386 174.900 0.002 0.000 1.154 236 G CA 2.152 47.309 45.100 0.094 0.000 0.767 236 G HN 0.426 nan 8.290 nan 0.000 0.552 237 E N 0.002 120.211 120.200 0.015 0.000 2.106 237 E HA 0.194 4.545 4.350 0.000 0.000 0.192 237 E C 1.451 178.024 176.600 -0.045 0.000 0.984 237 E CA 0.562 56.960 56.400 -0.003 0.000 0.806 237 E CB -0.419 29.294 29.700 0.023 0.000 0.750 237 E HN 0.453 nan 8.360 nan 0.000 0.458 238 L N 1.495 122.666 121.223 -0.086 0.000 2.499 238 L HA 0.268 4.608 4.340 0.000 0.000 0.273 238 L C -2.396 174.367 176.870 -0.179 0.000 1.195 238 L CA -1.518 53.243 54.840 -0.132 0.000 0.882 238 L CB 0.912 42.856 42.059 -0.192 0.000 1.133 238 L HN -0.020 nan 8.230 nan 0.000 0.483 239 P HA 0.109 nan 4.420 nan 0.000 0.272 239 P C -0.664 176.539 177.300 -0.162 0.000 1.230 239 P CA -0.338 62.699 63.100 -0.106 0.000 0.788 239 P CB 0.359 32.032 31.700 -0.045 0.000 0.949 240 T N 1.468 115.943 114.554 -0.131 0.000 2.926 240 T HA 0.211 4.561 4.350 0.000 0.000 0.307 240 T C 0.491 175.116 174.700 -0.126 0.000 1.059 240 T CA 0.387 62.402 62.100 -0.141 0.000 1.122 240 T CB -0.026 68.794 68.868 -0.081 0.000 0.972 240 T HN 0.287 nan 8.240 nan 0.000 0.545 245 Y N 2.346 122.676 120.300 0.050 0.000 2.200 245 Y HA -0.080 4.470 4.550 0.000 0.000 0.290 245 Y C 2.066 177.987 175.900 0.034 0.000 1.137 245 Y CA 2.540 60.669 58.100 0.048 0.000 1.163 245 Y CB 0.097 38.570 38.460 0.022 0.000 0.988 245 Y HN 0.276 nan 8.280 nan 0.000 0.518 246 K N -1.003 119.410 120.400 0.020 0.000 2.217 246 K HA -0.149 4.171 4.320 0.000 0.000 0.202 246 K C 1.801 178.289 176.600 -0.186 0.000 1.051 246 K CA 1.128 57.328 56.287 -0.145 0.000 0.952 246 K CB -0.518 31.862 32.500 -0.199 0.000 0.736 246 K HN 0.503 nan 8.250 nan 0.000 0.453 247 H N 1.111 120.138 119.070 -0.072 0.000 2.321 247 H HA -0.050 4.506 4.556 0.000 0.000 0.300 247 H C 2.259 177.545 175.328 -0.071 0.000 1.087 247 H CA 1.399 57.411 56.048 -0.061 0.000 1.319 247 H CB 0.071 29.808 29.762 -0.041 0.000 1.379 247 H HN 0.167 nan 8.280 nan 0.000 0.501 248 R N 0.716 121.238 120.500 0.036 0.000 2.148 248 R HA -0.024 4.316 4.340 0.000 0.000 0.223 248 R C 2.271 178.601 176.300 0.050 0.000 1.088 248 R CA 0.867 56.961 56.100 -0.010 0.000 0.985 248 R CB -0.008 30.249 30.300 -0.071 0.000 0.880 248 R HN 0.224 nan 8.270 nan 0.000 0.451 249 A N 0.117 122.898 122.820 -0.065 0.000 2.015 249 A HA -0.114 4.206 4.320 0.000 0.000 0.219 249 A C 1.979 179.545 177.584 -0.031 0.000 1.163 249 A CA 1.759 53.747 52.037 -0.082 0.000 0.646 249 A CB -0.484 18.331 19.000 -0.308 0.000 0.806 249 A HN 0.564 nan 8.150 nan 0.000 0.448 250 T N -2.607 111.929 114.554 -0.030 0.000 3.081 250 T HA 0.108 4.458 4.350 0.000 0.000 0.250 250 T C 0.798 175.511 174.700 0.021 0.000 1.100 250 T CA 0.324 62.416 62.100 -0.015 0.000 1.038 250 T CB -0.295 68.554 68.868 -0.033 0.000 0.962 250 T HN 0.506 nan 8.240 nan 0.000 0.516 251 Q N 1.605 121.430 119.800 0.041 0.000 2.296 251 Q HA 0.286 4.626 4.340 0.000 0.000 0.263 251 Q C -0.229 175.801 176.000 0.050 0.000 1.026 251 Q CA -0.410 55.413 55.803 0.034 0.000 0.912 251 Q CB 0.414 29.158 28.738 0.010 0.000 1.198 251 Q HN 0.438 nan 8.270 nan 0.000 0.407 252 M N 5.178 124.799 119.600 0.036 0.000 2.408 252 M HA -0.135 4.345 4.480 0.000 0.000 0.363 252 M C -0.491 175.837 176.300 0.046 0.000 1.636 252 M CA 1.155 56.483 55.300 0.046 0.000 1.029 252 M CB 0.166 32.782 32.600 0.026 0.000 2.068 252 M HN 0.843 nan 8.290 nan 0.000 0.466 253 D N 2.084 122.535 120.400 0.086 0.000 2.981 253 D HA -0.200 4.440 4.640 0.000 0.000 0.223 253 D C 0.649 176.941 176.300 -0.013 0.000 1.151 253 D CA 0.972 55.005 54.000 0.056 0.000 0.827 253 D CB -1.296 39.515 40.800 0.019 0.000 1.101 253 D HN 0.776 nan 8.370 nan 0.000 0.426 254 A N -1.009 121.815 122.820 0.007 0.000 2.119 254 A HA 0.223 4.543 4.320 0.000 0.000 0.216 254 A C 0.653 177.981 177.584 -0.428 0.000 1.152 254 A CA 0.707 52.630 52.037 -0.190 0.000 0.708 254 A CB 0.174 19.059 19.000 -0.192 0.000 0.805 254 A HN 0.193 nan 8.150 nan 0.000 0.460 255 F N -1.037 118.875 119.950 -0.063 0.000 2.577 255 F HA 0.548 5.075 4.527 0.000 0.000 0.318 255 F C 0.196 175.767 175.800 -0.383 0.000 1.065 255 F CA -0.729 57.215 58.000 -0.092 0.000 0.929 255 F CB 1.964 40.995 39.000 0.052 0.000 1.237 255 F HN 0.266 nan 8.300 nan 0.000 0.468 256 Q N -0.661 118.951 119.800 -0.313 0.000 2.693 256 Q HA 0.406 4.746 4.340 0.000 0.000 0.306 256 Q C -1.497 174.257 176.000 -0.409 0.000 0.969 256 Q CA -1.366 53.894 55.803 -0.906 0.000 0.757 256 Q CB 1.931 30.356 28.738 -0.522 0.000 1.494 256 Q HN 0.596 nan 8.270 nan 0.000 0.459 257 E N 0.088 120.123 120.200 -0.275 0.000 2.299 257 E HA 0.375 4.725 4.350 0.000 0.000 0.272 257 E C -0.805 175.821 176.600 0.043 0.000 1.043 257 E CA -0.025 56.456 56.400 0.135 0.000 0.895 257 E CB 0.429 30.285 29.700 0.259 0.000 1.011 257 E HN 0.522 nan 8.360 nan 0.000 0.432 258 R N 2.729 123.279 120.500 0.082 0.000 2.532 258 R HA 0.564 4.904 4.340 0.000 0.000 0.295 258 R C 0.936 177.221 176.300 -0.025 0.000 0.968 258 R CA 0.218 56.334 56.100 0.028 0.000 0.916 258 R CB 0.178 30.512 30.300 0.057 0.000 1.124 258 R HN 0.580 nan 8.270 nan 0.000 0.463 259 V N 0.653 120.541 119.914 -0.044 0.000 2.214 259 V HA 0.160 4.280 4.120 0.000 0.000 0.247 259 V C 1.529 177.568 176.094 -0.092 0.000 1.051 259 V CA 2.949 65.198 62.300 -0.084 0.000 1.003 259 V CB -0.835 30.961 31.823 -0.044 0.000 0.635 259 V HN 1.255 nan 8.190 nan 0.000 0.447 260 S N 1.872 117.560 115.700 -0.020 0.000 2.520 260 S HA 0.673 5.143 4.470 0.000 0.000 0.324 260 S C -2.210 172.445 174.600 0.092 0.000 1.069 260 S CA -1.432 56.782 58.200 0.023 0.000 1.121 260 S CB 0.322 63.535 63.200 0.022 0.000 0.971 260 S HN 0.487 nan 8.310 nan 0.000 0.463 261 P HA 0.561 nan 4.420 nan 0.000 0.279 261 P C -0.051 177.447 177.300 0.331 0.000 1.239 261 P CA -0.132 63.115 63.100 0.246 0.000 0.789 261 P CB 0.895 32.796 31.700 0.334 0.000 0.933 262 E N 1.630 121.980 120.200 0.250 0.000 2.212 262 E HA 0.222 4.572 4.350 0.000 0.000 0.270 262 E C 0.776 177.477 176.600 0.168 0.000 0.956 262 E CA -0.704 55.858 56.400 0.269 0.000 0.825 262 E CB 0.470 30.274 29.700 0.173 0.000 1.167 262 E HN 0.442 nan 8.360 nan 0.000 0.400 263 L N 1.852 123.164 121.223 0.149 0.000 2.123 263 L HA -0.132 4.208 4.340 0.000 0.000 0.217 263 L C 2.380 179.275 176.870 0.040 0.000 1.081 263 L CA 3.208 58.014 54.840 -0.056 0.000 0.772 263 L CB -0.726 41.410 42.059 0.128 0.000 0.890 263 L HN 0.850 nan 8.230 nan 0.000 0.437 264 G N -1.864 107.001 108.800 0.108 0.000 2.559 264 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 264 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 264 G C 1.024 176.079 174.900 0.258 0.000 1.126 264 G CA 0.697 45.896 45.100 0.165 0.000 0.778 264 G HN 0.517 nan 8.290 nan 0.000 0.543 265 D N 0.243 120.768 120.400 0.209 0.000 2.339 265 D HA 0.032 4.673 4.640 0.000 0.000 0.217 265 D C 1.391 177.815 176.300 0.206 0.000 1.050 265 D CA 0.595 54.770 54.000 0.291 0.000 0.856 265 D CB 0.458 41.390 40.800 0.221 0.000 0.922 265 D HN 0.428 nan 8.370 nan 0.000 0.518 266 T N -2.695 111.917 114.554 0.097 0.000 2.949 266 T HA 0.409 4.759 4.350 0.000 0.000 0.287 266 T C 1.490 176.170 174.700 -0.034 0.000 1.034 266 T CA -0.751 61.341 62.100 -0.012 0.000 1.018 266 T CB 1.516 70.316 68.868 -0.114 0.000 1.135 266 T HN -0.202 nan 8.240 nan 0.000 0.532 267 L N -0.449 120.670 121.223 -0.174 0.000 2.191 267 L HA 0.017 4.357 4.340 0.000 0.000 0.212 267 L C 2.192 179.057 176.870 -0.007 0.000 1.103 267 L CA 1.181 55.919 54.840 -0.171 0.000 0.769 267 L CB -0.734 41.162 42.059 -0.271 0.000 0.908 267 L HN 0.582 nan 8.230 nan 0.000 0.438 268 F N 0.146 120.194 119.950 0.162 0.000 2.269 268 F HA -0.187 4.340 4.527 0.000 0.000 0.301 268 F C 2.544 178.549 175.800 0.342 0.000 1.082 268 F CA 0.919 59.102 58.000 0.305 0.000 1.360 268 F CB -0.952 38.201 39.000 0.256 0.000 1.041 268 F HN 0.032 nan 8.300 nan 0.000 0.512 269 A N 0.618 123.609 122.820 0.284 0.000 1.972 269 A HA -0.131 4.189 4.320 0.000 0.000 0.219 269 A C 2.096 179.482 177.584 -0.331 0.000 1.169 269 A CA 1.661 53.701 52.037 0.005 0.000 0.635 269 A CB -1.179 17.838 19.000 0.028 0.000 0.810 269 A HN 0.463 nan 8.150 nan 0.000 0.446 270 L N -4.453 116.568 121.223 -0.337 0.000 2.456 270 L HA 0.162 4.502 4.340 0.000 0.000 0.224 270 L C 1.515 178.073 176.870 -0.519 0.000 1.148 270 L CA 1.450 55.961 54.840 -0.550 0.000 0.825 270 L CB -0.838 41.039 42.059 -0.305 0.000 0.937 270 L HN 0.130 nan 8.230 nan 0.000 0.450 271 F N 0.233 120.150 119.950 -0.055 0.000 2.776 271 F HA 0.242 4.769 4.527 0.000 0.000 0.300 271 F C 1.543 177.408 175.800 0.109 0.000 1.116 271 F CA -0.064 57.941 58.000 0.008 0.000 1.375 271 F CB -0.132 38.891 39.000 0.039 0.000 1.109 271 F HN 0.016 nan 8.300 nan 0.000 0.585 272 K N 1.925 122.374 120.400 0.083 0.000 2.307 272 K HA 0.176 4.496 4.320 0.000 0.000 0.240 272 K C -0.477 176.048 176.600 -0.126 0.000 1.214 272 K CA -0.020 56.197 56.287 -0.116 0.000 1.149 272 K CB -0.431 31.613 32.500 -0.759 0.000 1.668 272 K HN 0.099 nan 8.250 nan 0.000 0.314 273 T N -1.400 113.136 114.554 -0.030 0.000 2.926 273 T HA 0.091 4.441 4.350 0.000 0.000 0.289 273 T C 0.850 175.549 174.700 -0.002 0.000 1.054 273 T CA -0.908 61.173 62.100 -0.033 0.000 1.015 273 T CB 1.600 70.461 68.868 -0.012 0.000 1.167 273 T HN 0.223 nan 8.240 nan 0.000 0.526 274 Q N 0.741 120.541 119.800 -0.000 0.000 2.181 274 Q HA -0.062 4.278 4.340 0.000 0.000 0.205 274 Q C 2.501 178.506 176.000 0.007 0.000 0.980 274 Q CA 2.490 58.299 55.803 0.009 0.000 0.862 274 Q CB -0.865 27.878 28.738 0.009 0.000 0.905 274 Q HN 0.947 nan 8.270 nan 0.000 0.429 275 E N 0.044 120.241 120.200 -0.005 0.000 2.265 275 E HA -0.075 4.275 4.350 0.000 0.000 0.196 275 E C 1.538 178.092 176.600 -0.076 0.000 0.996 275 E CA 1.390 57.776 56.400 -0.023 0.000 0.832 275 E CB -0.567 29.121 29.700 -0.020 0.000 0.756 275 E HN 0.540 nan 8.360 nan 0.000 0.491 276 L N -0.925 120.235 121.223 -0.105 0.000 2.693 276 L HA 0.337 4.677 4.340 0.000 0.000 0.235 276 L C 0.564 177.464 176.870 0.050 0.000 1.127 276 L CA -0.166 54.542 54.840 -0.220 0.000 0.914 276 L CB 0.263 42.122 42.059 -0.334 0.000 1.193 276 L HN 0.167 nan 8.230 nan 0.000 0.502 277 L N -1.090 120.175 121.223 0.069 0.000 2.358 277 L HA 0.375 4.715 4.340 0.000 0.000 0.268 277 L C 0.189 177.109 176.870 0.083 0.000 1.032 277 L CA -0.928 53.975 54.840 0.105 0.000 0.805 277 L CB 0.747 42.862 42.059 0.093 0.000 1.253 277 L HN -0.111 nan 8.230 nan 0.000 0.452 278 D N 0.412 120.860 120.400 0.079 0.000 2.325 278 D HA -0.069 4.571 4.640 0.000 0.000 0.237 278 D C 0.695 177.019 176.300 0.041 0.000 1.328 278 D CA 0.008 54.040 54.000 0.053 0.000 0.918 278 D CB 0.559 41.389 40.800 0.049 0.000 1.156 278 D HN 0.495 nan 8.370 nan 0.000 0.485 279 D N 0.246 120.664 120.400 0.030 0.000 2.144 279 D HA -0.128 4.512 4.640 0.000 0.000 0.200 279 D C 1.633 177.948 176.300 0.025 0.000 0.978 279 D CA 0.731 54.745 54.000 0.024 0.000 0.833 279 D CB -0.123 40.688 40.800 0.017 0.000 0.961 279 D HN 0.283 nan 8.370 nan 0.000 0.470 280 R N 0.099 120.616 120.500 0.028 0.000 2.237 280 R HA 0.061 4.401 4.340 0.000 0.000 0.219 280 R C 1.288 177.611 176.300 0.038 0.000 1.080 280 R CA 0.862 56.980 56.100 0.030 0.000 0.995 280 R CB -0.057 30.262 30.300 0.031 0.000 0.875 280 R HN 0.347 nan 8.270 nan 0.000 0.462 281 G N 0.220 109.049 108.800 0.047 0.000 2.134 281 G HA2 -0.212 3.748 3.960 0.000 0.000 0.209 281 G HA3 -0.212 3.748 3.960 0.000 0.000 0.209 281 G C -0.081 174.876 174.900 0.095 0.000 0.993 281 G CA -0.110 45.024 45.100 0.057 0.000 0.669 281 G HN 0.124 nan 8.290 nan 0.000 0.519 282 V N 1.800 121.778 119.914 0.107 0.000 2.427 282 V HA 0.547 4.667 4.120 0.000 0.000 0.286 282 V C 1.241 177.438 176.094 0.172 0.000 1.034 282 V CA -0.923 61.470 62.300 0.155 0.000 0.893 282 V CB 1.840 33.729 31.823 0.110 0.000 0.982 282 V HN 0.437 nan 8.190 nan 0.000 0.452 283 I N 5.096 125.825 120.570 0.266 0.000 2.752 283 I HA 0.018 4.188 4.170 0.000 0.000 0.289 283 I C 0.013 176.208 176.117 0.130 0.000 1.197 283 I CA -0.242 61.203 61.300 0.242 0.000 1.432 283 I CB 0.359 38.547 38.000 0.315 0.000 1.359 283 I HN 0.411 nan 8.210 nan 0.000 0.571 284 L N 7.886 129.187 121.223 0.131 0.000 2.483 284 L HA -0.004 4.336 4.340 0.000 0.000 0.276 284 L C 1.636 178.395 176.870 -0.185 0.000 1.213 284 L CA 0.624 55.442 54.840 -0.038 0.000 0.843 284 L CB 0.060 42.060 42.059 -0.097 0.000 1.107 284 L HN 0.707 nan 8.230 nan 0.000 0.487 285 E N 2.067 122.078 120.200 -0.316 0.000 2.204 285 E HA -0.141 4.209 4.350 0.000 0.000 0.195 285 E C 1.886 177.958 176.600 -0.880 0.000 0.990 285 E CA 0.746 56.844 56.400 -0.502 0.000 0.821 285 E CB 0.288 29.664 29.700 -0.540 0.000 0.750 285 E HN 0.522 nan 8.360 nan 0.000 0.477 286 V N 1.106 120.519 119.914 -0.835 0.000 2.548 286 V HA -0.183 3.937 4.120 0.000 0.000 0.249 286 V C 1.895 177.724 176.094 -0.442 0.000 1.055 286 V CA 1.525 63.360 62.300 -0.774 0.000 1.065 286 V CB -0.326 31.115 31.823 -0.637 0.000 0.681 286 V HN 0.302 nan 8.190 nan 0.000 0.462 287 H N -0.159 118.779 119.070 -0.220 0.000 2.502 287 H HA 0.179 4.735 4.556 0.000 0.000 0.283 287 H C 2.244 177.395 175.328 -0.295 0.000 1.015 287 H CA 1.165 57.091 56.048 -0.204 0.000 1.298 287 H CB -0.344 29.325 29.762 -0.154 0.000 1.411 287 H HN 0.543 nan 8.280 nan 0.000 0.556 288 A N 1.006 123.731 122.820 -0.158 0.000 1.897 288 A HA -0.130 4.190 4.320 0.000 0.000 0.215 288 A C 1.875 179.502 177.584 0.072 0.000 1.181 288 A CA 0.752 52.726 52.037 -0.106 0.000 0.620 288 A CB -0.725 18.357 19.000 0.137 0.000 0.821 288 A HN 0.281 nan 8.150 nan 0.000 0.443 289 W N -0.012 121.240 121.300 -0.080 0.000 2.342 289 W HA -0.093 4.567 4.660 0.000 0.000 0.297 289 W C 2.745 179.191 176.519 -0.121 0.000 1.213 289 W CA 0.751 58.055 57.345 -0.068 0.000 1.251 289 W CB -1.173 28.247 29.460 -0.068 0.000 1.136 289 W HN 0.440 nan 8.180 nan 0.000 0.526 290 A N -0.110 122.732 122.820 0.037 0.000 1.933 290 A HA -0.138 4.182 4.320 0.000 0.000 0.218 290 A C 2.136 179.565 177.584 -0.259 0.000 1.175 290 A CA 1.537 53.509 52.037 -0.109 0.000 0.628 290 A CB -0.954 17.956 19.000 -0.150 0.000 0.814 290 A HN 0.252 nan 8.150 nan 0.000 0.444 291 L N -0.654 120.292 121.223 -0.461 0.000 2.217 291 L HA -0.116 4.224 4.340 0.000 0.000 0.211 291 L C 1.837 178.538 176.870 -0.281 0.000 1.107 291 L CA 0.857 55.292 54.840 -0.675 0.000 0.783 291 L CB -0.561 40.456 42.059 -1.738 0.000 0.919 291 L HN 0.266 nan 8.230 nan 0.000 0.442 292 D N 0.689 121.081 120.400 -0.014 0.000 2.097 292 D HA -0.164 4.476 4.640 0.000 0.000 0.195 292 D C 2.262 178.610 176.300 0.079 0.000 0.989 292 D CA 1.597 55.699 54.000 0.170 0.000 0.827 292 D CB 0.006 40.919 40.800 0.188 0.000 0.966 292 D HN 0.295 nan 8.370 nan 0.000 0.456 293 A N 0.651 123.482 122.820 0.018 0.000 1.930 293 A HA -0.115 4.205 4.320 0.000 0.000 0.217 293 A C 2.139 179.726 177.584 0.005 0.000 1.175 293 A CA 0.865 52.901 52.037 -0.001 0.000 0.627 293 A CB -0.633 18.353 19.000 -0.024 0.000 0.815 293 A HN 0.235 nan 8.150 nan 0.000 0.443 294 L N -0.944 120.274 121.223 -0.008 0.000 2.083 294 L HA -0.085 4.255 4.340 0.000 0.000 0.209 294 L C 2.411 179.345 176.870 0.107 0.000 1.083 294 L CA 2.303 57.144 54.840 0.002 0.000 0.752 294 L CB -0.464 41.553 42.059 -0.069 0.000 0.899 294 L HN 0.501 nan 8.230 nan 0.000 0.433 295 M N -1.365 118.374 119.600 0.231 0.000 2.059 295 M HA -0.196 4.284 4.480 0.000 0.000 0.259 295 M C 2.364 178.756 176.300 0.154 0.000 1.072 295 M CA 2.546 58.024 55.300 0.298 0.000 1.117 295 M CB -0.366 32.425 32.600 0.319 0.000 1.320 295 M HN 0.292 nan 8.290 nan 0.000 0.408 296 L N -0.587 120.697 121.223 0.102 0.000 2.081 296 L HA -0.234 4.106 4.340 0.000 0.000 0.212 296 L C 2.071 178.967 176.870 0.044 0.000 1.080 296 L CA 2.547 57.423 54.840 0.059 0.000 0.754 296 L CB -1.890 40.188 42.059 0.032 0.000 0.893 296 L HN 0.404 nan 8.230 nan 0.000 0.433 297 K N -0.760 119.661 120.400 0.036 0.000 2.228 297 K HA 0.152 4.472 4.320 0.000 0.000 0.202 297 K C 1.915 178.519 176.600 0.006 0.000 1.051 297 K CA 1.006 57.303 56.287 0.015 0.000 0.960 297 K CB -0.062 32.434 32.500 -0.007 0.000 0.743 297 K HN 0.672 nan 8.250 nan 0.000 0.458 298 L N -0.369 120.860 121.223 0.010 0.000 2.513 298 L HA 0.140 4.480 4.340 0.000 0.000 0.222 298 L C 2.244 179.114 176.870 0.000 0.000 1.096 298 L CA -0.023 54.803 54.840 -0.023 0.000 0.857 298 L CB -0.171 41.869 42.059 -0.032 0.000 1.026 298 L HN 0.039 nan 8.230 nan 0.000 0.469 299 R N 1.100 121.622 120.500 0.038 0.000 2.159 299 R HA -0.231 4.109 4.340 0.000 0.000 0.252 299 R C 1.367 177.678 176.300 0.018 0.000 1.144 299 R CA 2.032 58.156 56.100 0.039 0.000 0.961 299 R CB -0.128 30.198 30.300 0.043 0.000 0.877 299 R HN 0.325 nan 8.270 nan 0.000 0.444 300 N N 0.146 118.857 118.700 0.018 0.000 2.370 300 N HA 0.054 4.794 4.740 0.000 0.000 0.198 300 N C -0.756 174.762 175.510 0.013 0.000 1.156 300 N CA 0.365 53.429 53.050 0.024 0.000 0.839 300 N CB 0.280 38.793 38.487 0.044 0.000 0.989 300 N HN 0.190 nan 8.380 nan 0.000 0.468 301 L N 1.078 122.287 121.223 -0.025 0.000 2.264 301 L HA 0.246 4.586 4.340 0.000 0.000 0.287 301 L C 0.489 177.328 176.870 -0.052 0.000 1.039 301 L CA -0.374 54.436 54.840 -0.051 0.000 0.829 301 L CB 0.844 42.809 42.059 -0.158 0.000 1.211 301 L HN 0.007 nan 8.230 nan 0.000 0.427 302 N N 2.846 121.543 118.700 -0.005 0.000 2.416 302 N HA 0.112 4.852 4.740 0.000 0.000 0.265 302 N C -0.861 174.557 175.510 -0.152 0.000 1.195 302 N CA -0.230 52.783 53.050 -0.062 0.000 0.943 302 N CB 1.260 39.792 38.487 0.075 0.000 1.115 302 N HN 0.255 nan 8.380 nan 0.000 0.481 303 V N 5.354 125.025 119.914 -0.404 0.000 2.532 303 V HA 0.605 4.725 4.120 0.000 0.000 0.295 303 V C -1.044 174.660 176.094 -0.651 0.000 1.041 303 V CA -0.135 61.943 62.300 -0.371 0.000 0.926 303 V CB 0.685 32.299 31.823 -0.349 0.000 0.992 303 V HN 0.533 nan 8.190 nan 0.000 0.457 304 F N 2.449 122.398 119.950 -0.003 0.000 2.643 304 F HA 0.605 5.132 4.527 0.000 0.000 0.314 304 F C 0.166 175.998 175.800 0.054 0.000 1.096 304 F CA -0.642 57.384 58.000 0.044 0.000 0.953 304 F CB 2.333 41.363 39.000 0.050 0.000 1.345 304 F HN 0.309 nan 8.300 nan 0.000 0.468 305 S N 0.665 116.540 115.700 0.291 0.000 2.501 305 S HA 0.874 5.344 4.470 0.000 0.000 0.301 305 S C -1.064 173.628 174.600 0.154 0.000 1.096 305 S CA -0.660 57.655 58.200 0.192 0.000 1.063 305 S CB 1.718 65.036 63.200 0.197 0.000 1.042 305 S HN 0.755 nan 8.310 nan 0.000 0.494 306 A N 2.324 125.203 122.820 0.097 0.000 2.385 306 A HA 0.470 4.790 4.320 0.000 0.000 0.290 306 A C -0.872 176.736 177.584 0.039 0.000 1.094 306 A CA -0.723 51.351 52.037 0.063 0.000 0.729 306 A CB 0.743 19.769 19.000 0.044 0.000 1.194 306 A HN 0.760 nan 8.150 nan 0.000 0.442 307 D N 3.216 123.643 120.400 0.044 0.000 2.348 307 D HA 0.207 4.847 4.640 0.000 0.000 0.253 307 D C -0.085 176.223 176.300 0.013 0.000 1.161 307 D CA -0.057 53.962 54.000 0.032 0.000 0.876 307 D CB 0.813 41.639 40.800 0.045 0.000 1.160 307 D HN 0.534 nan 8.370 nan 0.000 0.459 308 L N 3.636 124.857 121.223 -0.005 0.000 2.912 308 L HA 0.050 4.390 4.340 0.000 0.000 0.240 308 L C 2.038 178.905 176.870 -0.006 0.000 1.262 308 L CA -0.300 54.533 54.840 -0.011 0.000 1.058 308 L CB 0.055 42.096 42.059 -0.030 0.000 1.383 308 L HN 0.335 nan 8.230 nan 0.000 0.512 309 S N 0.452 116.155 115.700 0.005 0.000 2.400 309 S HA -0.081 4.389 4.470 0.000 0.000 0.232 309 S C 1.521 176.127 174.600 0.010 0.000 1.025 309 S CA 1.191 59.398 58.200 0.011 0.000 0.993 309 S CB -0.028 63.183 63.200 0.018 0.000 0.808 309 S HN 0.682 nan 8.310 nan 0.000 0.478 310 G N 0.708 109.512 108.800 0.007 0.000 2.468 310 G HA2 0.327 4.287 3.960 0.000 0.000 0.264 310 G HA3 0.327 4.287 3.960 0.000 0.000 0.264 310 G C 0.301 175.203 174.900 0.004 0.000 1.460 310 G CA 0.203 45.306 45.100 0.006 0.000 1.060 310 G HN 0.468 nan 8.290 nan 0.000 0.543 311 T N -2.099 112.456 114.554 0.001 0.000 2.824 311 T HA 0.411 4.761 4.350 0.000 0.000 0.277 311 T C -1.580 173.117 174.700 -0.005 0.000 0.975 311 T CA -1.073 61.027 62.100 -0.001 0.000 0.966 311 T CB 1.707 70.574 68.868 -0.002 0.000 1.054 311 T HN 0.127 nan 8.240 nan 0.000 0.533 312 P HA -0.085 nan 4.420 nan 0.000 0.216 312 P C 1.730 179.018 177.300 -0.020 0.000 1.153 312 P CA 0.986 64.076 63.100 -0.016 0.000 0.858 312 P CB 0.001 31.689 31.700 -0.020 0.000 0.789 313 R N -0.016 120.473 120.500 -0.018 0.000 2.091 313 R HA -0.195 4.145 4.340 0.000 0.000 0.238 313 R C 2.258 178.549 176.300 -0.015 0.000 1.136 313 R CA 1.772 57.861 56.100 -0.019 0.000 0.959 313 R CB -0.414 29.877 30.300 -0.015 0.000 0.856 313 R HN 0.271 nan 8.270 nan 0.000 0.437 314 Q N -0.842 118.952 119.800 -0.010 0.000 2.172 314 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 314 Q C 2.373 178.370 176.000 -0.006 0.000 0.964 314 Q CA 1.301 57.101 55.803 -0.006 0.000 0.855 314 Q CB 0.064 28.801 28.738 -0.002 0.000 0.918 314 Q HN 0.432 nan 8.270 nan 0.000 0.444 315 C N 0.439 119.734 119.300 -0.007 0.000 2.436 315 C HA -0.153 4.307 4.460 0.000 0.000 0.277 315 C C 2.894 177.878 174.990 -0.010 0.000 1.241 315 C CA 0.940 59.954 59.018 -0.007 0.000 1.721 315 C CB -1.137 26.598 27.740 -0.009 0.000 2.043 315 C HN 0.640 nan 8.230 nan 0.000 0.472 316 A N 0.428 123.238 122.820 -0.017 0.000 1.948 316 A HA -0.044 4.276 4.320 0.000 0.000 0.220 316 A C 2.322 179.894 177.584 -0.021 0.000 1.177 316 A CA 2.323 54.346 52.037 -0.023 0.000 0.636 316 A CB -0.840 18.141 19.000 -0.032 0.000 0.815 316 A HN 0.626 nan 8.150 nan 0.000 0.449 317 A N -0.806 122.004 122.820 -0.017 0.000 1.929 317 A HA 0.076 4.396 4.320 0.000 0.000 0.216 317 A C 2.208 179.784 177.584 -0.014 0.000 1.176 317 A CA 1.526 53.554 52.037 -0.016 0.000 0.628 317 A CB -0.838 18.155 19.000 -0.011 0.000 0.816 317 A HN 0.368 nan 8.150 nan 0.000 0.444 318 V N -0.189 119.720 119.914 -0.009 0.000 2.287 318 V HA -0.252 3.868 4.120 0.000 0.000 0.248 318 V C 2.589 178.674 176.094 -0.015 0.000 1.053 318 V CA 2.161 64.459 62.300 -0.004 0.000 1.027 318 V CB -0.711 31.116 31.823 0.007 0.000 0.646 318 V HN 0.389 nan 8.190 nan 0.000 0.447 319 V N -0.507 119.396 119.914 -0.020 0.000 2.358 319 V HA -0.253 3.867 4.120 0.000 0.000 0.246 319 V C 2.357 178.411 176.094 -0.066 0.000 1.047 319 V CA 2.010 64.288 62.300 -0.038 0.000 1.035 319 V CB -0.650 31.162 31.823 -0.018 0.000 0.658 319 V HN 0.576 nan 8.190 nan 0.000 0.452 320 E N 0.859 121.030 120.200 -0.047 0.000 2.085 320 E HA -0.202 4.148 4.350 0.000 0.000 0.194 320 E C 2.252 178.815 176.600 -0.060 0.000 0.994 320 E CA 1.695 58.065 56.400 -0.050 0.000 0.801 320 E CB -0.223 29.457 29.700 -0.033 0.000 0.743 320 E HN 0.746 nan 8.360 nan 0.000 0.453 321 S N 0.173 115.843 115.700 -0.050 0.000 2.555 321 S HA -0.026 4.444 4.470 0.000 0.000 0.230 321 S C 1.720 176.276 174.600 -0.072 0.000 0.978 321 S CA 0.375 58.548 58.200 -0.044 0.000 0.934 321 S CB -0.196 62.991 63.200 -0.021 0.000 0.766 321 S HN 0.174 nan 8.310 nan 0.000 0.533 322 L N 0.302 121.445 121.223 -0.134 0.000 2.492 322 L HA 0.217 4.557 4.340 0.000 0.000 0.223 322 L C 2.225 178.909 176.870 -0.309 0.000 1.132 322 L CA 0.176 54.858 54.840 -0.263 0.000 0.850 322 L CB -0.507 41.286 42.059 -0.443 0.000 0.966 322 L HN 0.292 nan 8.230 nan 0.000 0.454 323 L N 0.529 121.637 121.223 -0.190 0.000 2.051 323 L HA -0.209 4.131 4.340 0.000 0.000 0.214 323 L C -0.120 176.700 176.870 -0.084 0.000 1.076 323 L CA 1.792 56.549 54.840 -0.138 0.000 0.758 323 L CB -1.416 40.595 42.059 -0.079 0.000 0.890 323 L HN 0.251 nan 8.230 nan 0.000 0.433 324 P HA -0.170 nan 4.420 nan 0.000 0.219 324 P C 1.384 178.702 177.300 0.030 0.000 1.146 324 P CA 1.354 64.451 63.100 -0.004 0.000 0.808 324 P CB 0.066 31.769 31.700 0.005 0.000 0.779 325 L N -3.421 117.827 121.223 0.042 0.000 2.592 325 L HA 0.173 4.513 4.340 0.000 0.000 0.227 325 L C 1.241 178.257 176.870 0.244 0.000 1.127 325 L CA -0.069 54.873 54.840 0.169 0.000 0.884 325 L CB -0.417 41.839 42.059 0.329 0.000 1.065 325 L HN 0.005 nan 8.230 nan 0.000 0.457 326 M N -0.527 119.118 119.600 0.076 0.000 2.255 326 M HA 0.146 4.626 4.480 0.000 0.000 0.336 326 M C 0.517 176.880 176.300 0.105 0.000 1.135 326 M CA 0.162 55.523 55.300 0.102 0.000 1.145 326 M CB 1.508 34.061 32.600 -0.078 0.000 1.473 326 M HN -0.081 nan 8.290 nan 0.000 0.462 327 S N 1.013 116.788 115.700 0.125 0.000 2.565 327 S HA 0.429 4.899 4.470 0.000 0.000 0.274 327 S C -0.550 174.075 174.600 0.042 0.000 1.309 327 S CA -0.711 57.537 58.200 0.081 0.000 1.043 327 S CB 0.464 63.715 63.200 0.084 0.000 0.939 327 S HN 0.685 nan 8.310 nan 0.000 0.504 328 S N 2.361 118.081 115.700 0.034 0.000 2.542 328 S HA 0.787 5.257 4.470 0.000 0.000 0.293 328 S C -0.406 174.211 174.600 0.028 0.000 1.089 328 S CA -0.857 57.356 58.200 0.021 0.000 0.961 328 S CB 1.548 64.762 63.200 0.024 0.000 1.062 328 S HN 0.709 nan 8.310 nan 0.000 0.483 329 T N 0.177 114.749 114.554 0.030 0.000 2.940 329 T HA 0.695 5.045 4.350 0.000 0.000 0.288 329 T C -0.330 174.404 174.700 0.057 0.000 1.033 329 T CA -1.010 61.120 62.100 0.051 0.000 1.033 329 T CB 0.525 69.439 68.868 0.077 0.000 1.079 329 T HN 0.608 nan 8.240 nan 0.000 0.496 330 L N 1.763 123.021 121.223 0.057 0.000 2.275 330 L HA 0.676 5.016 4.340 0.000 0.000 0.288 330 L C 0.475 177.382 176.870 0.063 0.000 1.046 330 L CA -0.544 54.329 54.840 0.056 0.000 0.805 330 L CB 1.527 43.614 42.059 0.047 0.000 1.193 330 L HN 0.742 nan 8.230 nan 0.000 0.426 331 S N 0.549 116.289 115.700 0.066 0.000 2.709 331 S HA 0.569 5.039 4.470 0.000 0.000 0.302 331 S C -1.337 173.301 174.600 0.063 0.000 1.127 331 S CA -0.781 57.456 58.200 0.061 0.000 0.905 331 S CB 1.667 64.908 63.200 0.068 0.000 1.151 331 S HN 0.749 nan 8.310 nan 0.000 0.510 332 D N 0.140 120.575 120.400 0.059 0.000 2.437 332 D HA 0.259 4.899 4.640 0.000 0.000 0.259 332 D C 0.846 177.214 176.300 0.114 0.000 1.118 332 D CA -0.654 53.401 54.000 0.091 0.000 1.017 332 D CB -0.018 40.831 40.800 0.082 0.000 1.120 332 D HN 0.365 nan 8.370 nan 0.000 0.541 333 F N 0.284 120.243 119.950 0.015 0.000 2.126 333 F HA -0.179 4.348 4.527 0.000 0.000 0.299 333 F C 1.595 177.403 175.800 0.013 0.000 1.096 333 F CA 1.721 59.730 58.000 0.014 0.000 1.255 333 F CB -0.032 38.975 39.000 0.012 0.000 0.997 333 F HN 0.242 nan 8.300 nan 0.000 0.479 334 D N -0.559 119.921 120.400 0.133 0.000 2.144 334 D HA -0.132 4.508 4.640 0.000 0.000 0.199 334 D C 2.413 178.687 176.300 -0.043 0.000 0.984 334 D CA 1.546 55.569 54.000 0.039 0.000 0.834 334 D CB -0.281 40.565 40.800 0.077 0.000 0.955 334 D HN 0.276 nan 8.370 nan 0.000 0.465 335 S N 0.639 116.317 115.700 -0.037 0.000 2.395 335 S HA -0.019 4.451 4.470 0.000 0.000 0.225 335 S C 2.165 176.716 174.600 -0.081 0.000 1.027 335 S CA 0.800 58.964 58.200 -0.060 0.000 0.965 335 S CB -0.120 63.051 63.200 -0.048 0.000 0.812 335 S HN 0.331 nan 8.310 nan 0.000 0.482 336 A N 1.907 124.664 122.820 -0.105 0.000 1.908 336 A HA -0.104 4.216 4.320 0.000 0.000 0.218 336 A C 2.332 179.805 177.584 -0.186 0.000 1.181 336 A CA 1.943 53.902 52.037 -0.130 0.000 0.627 336 A CB -0.989 17.910 19.000 -0.167 0.000 0.818 336 A HN 0.435 nan 8.150 nan 0.000 0.445 337 S N -0.243 115.281 115.700 -0.294 0.000 2.368 337 S HA -0.046 4.424 4.470 0.000 0.000 0.225 337 S C 2.259 176.797 174.600 -0.103 0.000 1.030 337 S CA 1.167 59.222 58.200 -0.240 0.000 0.999 337 S CB -0.442 62.598 63.200 -0.267 0.000 0.844 337 S HN 0.813 nan 8.310 nan 0.000 0.459 338 A N 0.970 123.746 122.820 -0.073 0.000 2.015 338 A HA 0.057 4.377 4.320 0.000 0.000 0.219 338 A C 2.047 179.643 177.584 0.021 0.000 1.163 338 A CA 0.945 52.971 52.037 -0.018 0.000 0.646 338 A CB -0.542 18.437 19.000 -0.034 0.000 0.806 338 A HN 0.455 nan 8.150 nan 0.000 0.448 339 L N -1.002 120.225 121.223 0.006 0.000 2.109 339 L HA -0.138 4.202 4.340 0.000 0.000 0.207 339 L C 2.565 179.490 176.870 0.092 0.000 1.086 339 L CA 1.615 56.512 54.840 0.095 0.000 0.760 339 L CB -0.300 41.825 42.059 0.109 0.000 0.910 339 L HN 0.631 nan 8.230 nan 0.000 0.437 340 E N 0.457 120.655 120.200 -0.003 0.000 2.047 340 E HA -0.210 4.140 4.350 0.000 0.000 0.191 340 E C 2.324 178.901 176.600 -0.038 0.000 0.987 340 E CA 1.013 57.382 56.400 -0.051 0.000 0.799 340 E CB 0.077 29.731 29.700 -0.077 0.000 0.752 340 E HN 0.309 nan 8.360 nan 0.000 0.449 341 R N 0.294 120.791 120.500 -0.005 0.000 2.096 341 R HA -0.094 4.246 4.340 0.000 0.000 0.235 341 R C 2.479 178.812 176.300 0.055 0.000 1.127 341 R CA 0.980 57.090 56.100 0.015 0.000 0.968 341 R CB -0.410 29.905 30.300 0.027 0.000 0.861 341 R HN 0.230 nan 8.270 nan 0.000 0.440 342 A N 1.642 124.538 122.820 0.127 0.000 1.892 342 A HA -0.193 4.127 4.320 0.000 0.000 0.218 342 A C 2.434 180.122 177.584 0.173 0.000 1.188 342 A CA 1.944 54.125 52.037 0.240 0.000 0.631 342 A CB -0.749 18.501 19.000 0.416 0.000 0.822 342 A HN 0.407 nan 8.150 nan 0.000 0.447 343 A N -0.728 122.048 122.820 -0.074 0.000 1.902 343 A HA 0.026 4.346 4.320 0.000 0.000 0.217 343 A C 2.490 179.958 177.584 -0.193 0.000 1.181 343 A CA 2.808 54.542 52.037 -0.505 0.000 0.623 343 A CB -0.983 17.502 19.000 -0.860 0.000 0.818 343 A HN 0.765 nan 8.150 nan 0.000 0.443 344 R N -1.204 119.233 120.500 -0.105 0.000 2.070 344 R HA -0.072 4.268 4.340 0.000 0.000 0.233 344 R C 2.610 178.902 176.300 -0.014 0.000 1.137 344 R CA 2.976 59.042 56.100 -0.057 0.000 0.945 344 R CB -2.298 27.976 30.300 -0.043 0.000 0.845 344 R HN 0.755 nan 8.270 nan 0.000 0.430 345 T N -0.555 114.014 114.554 0.024 0.000 2.665 345 T HA -0.117 4.233 4.350 0.000 0.000 0.268 345 T C 2.025 176.767 174.700 0.069 0.000 1.035 345 T CA 1.720 63.845 62.100 0.042 0.000 1.151 345 T CB -0.415 68.491 68.868 0.063 0.000 0.862 345 T HN 0.434 nan 8.240 nan 0.000 0.438 346 F N 1.742 121.671 119.950 -0.035 0.000 2.075 346 F HA -0.097 4.430 4.527 0.000 0.000 0.297 346 F C 2.651 178.411 175.800 -0.066 0.000 1.113 346 F CA 1.371 59.358 58.000 -0.023 0.000 1.218 346 F CB -0.025 39.020 39.000 0.076 0.000 0.984 346 F HN 0.216 nan 8.300 nan 0.000 0.472 347 N N 0.334 119.054 118.700 0.034 0.000 2.061 347 N HA -0.230 4.510 4.740 0.000 0.000 0.193 347 N C 1.877 177.336 175.510 -0.086 0.000 1.030 347 N CA 1.496 54.523 53.050 -0.038 0.000 0.856 347 N CB -0.444 38.026 38.487 -0.027 0.000 1.023 347 N HN 0.363 nan 8.380 nan 0.000 0.424 348 A N 1.179 123.954 122.820 -0.075 0.000 1.968 348 A HA -0.085 4.235 4.320 0.000 0.000 0.217 348 A C 1.827 179.341 177.584 -0.117 0.000 1.169 348 A CA 1.087 53.076 52.037 -0.080 0.000 0.638 348 A CB -0.181 18.784 19.000 -0.058 0.000 0.812 348 A HN 0.313 nan 8.150 nan 0.000 0.446 349 E N -1.161 118.943 120.200 -0.161 0.000 2.478 349 E HA 0.085 4.435 4.350 0.000 0.000 0.194 349 E C 0.718 177.151 176.600 -0.279 0.000 1.045 349 E CA 0.175 56.456 56.400 -0.198 0.000 0.868 349 E CB 0.140 29.732 29.700 -0.180 0.000 0.885 349 E HN 0.451 nan 8.360 nan 0.000 0.505 350 M N -0.242 119.157 119.600 -0.335 0.000 2.306 350 M HA 0.174 4.654 4.480 0.000 0.000 0.292 350 M C 0.789 176.950 176.300 -0.232 0.000 1.018 350 M CA 0.106 55.174 55.300 -0.386 0.000 1.007 350 M CB 0.788 32.984 32.600 -0.673 0.000 1.510 350 M HN -0.120 nan 8.290 nan 0.000 0.537 351 G N 1.346 110.051 108.800 -0.158 0.000 2.364 351 G HA2 0.451 4.411 3.960 0.000 0.000 0.267 351 G HA3 0.451 4.411 3.960 0.000 0.000 0.267 351 G C 0.462 175.318 174.900 -0.072 0.000 1.233 351 G CA -0.158 44.888 45.100 -0.091 0.000 0.885 351 G HN 0.177 nan 8.290 nan 0.000 0.490 352 V N 0.000 119.889 119.914 -0.042 0.000 2.409 352 V HA 0.000 4.120 4.120 0.000 0.000 0.244 352 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 352 V CB 0.000 31.812 31.823 -0.017 0.000 1.184 352 V HN 0.000 nan 8.190 nan 0.000 0.556