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 1zem_1_F DATA FIRST_RESID 3 DATA SEQUENCE KKFNGKVCLV TGAGGNIGLA TALRLAEEGT AIALLDMNRE ALEKAEASVR DATA SEQUENCE EKGVEARSYV CDVTSEEAVI GTVDSVVRDF GKIDFLFNNA GYQGAFAPVQ DATA SEQUENCE DYPSDDFARV LTINVTGAFH VLKAVSRQMI TQNYGRIVNT ASMAGVKGPP DATA SEQUENCE NMAAYGTSKG AIIALTETAA LDLAPYNIRV NAISPGYMGP GFMWERQVEL DATA SEQUENCE QAKVGSQYFS TDPKVVAQQM IGSVPMRRYG DINEIPGVVA FLLGDDSSFM DATA SEQUENCE TGVNLPIAGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.554 176.600 -0.077 0.000 0.988 3 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 3 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 4 K N 1.552 121.844 120.400 -0.179 0.000 2.209 4 K HA 0.499 4.819 4.320 -0.001 0.000 0.238 4 K C 0.214 176.812 176.600 -0.003 0.000 1.028 4 K CA -0.054 56.174 56.287 -0.099 0.000 0.935 4 K CB 0.169 32.621 32.500 -0.081 0.000 1.162 4 K HN 0.552 nan 8.250 nan 0.000 0.485 5 F N -1.975 118.038 119.950 0.105 0.000 2.411 5 F HA -0.292 4.234 4.527 -0.001 0.000 0.393 5 F C 0.144 175.970 175.800 0.043 0.000 0.576 5 F CA -0.337 57.738 58.000 0.124 0.000 1.609 5 F CB -1.172 37.961 39.000 0.221 0.000 2.186 5 F HN 0.416 nan 8.300 nan 0.000 0.274 6 N N 1.413 120.233 118.700 0.200 0.000 2.454 6 N HA 0.314 5.054 4.740 -0.001 0.000 0.260 6 N C 1.109 176.660 175.510 0.069 0.000 1.218 6 N CA 1.786 54.901 53.050 0.108 0.000 0.904 6 N CB 1.226 39.753 38.487 0.066 0.000 1.065 6 N HN 0.510 nan 8.380 nan 0.000 0.462 7 G N 1.590 110.415 108.800 0.041 0.000 2.253 7 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.251 7 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.251 7 G C 0.304 175.168 174.900 -0.059 0.000 0.998 7 G CA 0.188 45.286 45.100 -0.003 0.000 0.621 7 G HN 0.547 nan 8.290 nan 0.000 0.524 8 K N 0.079 120.430 120.400 -0.081 0.000 2.202 8 K HA 0.586 4.905 4.320 -0.001 0.000 0.264 8 K C -0.110 176.345 176.600 -0.241 0.000 1.010 8 K CA -0.293 55.822 56.287 -0.288 0.000 0.940 8 K CB 1.738 33.920 32.500 -0.530 0.000 0.983 8 K HN 0.053 nan 8.250 nan 0.000 0.475 9 V N 2.374 122.080 119.914 -0.347 0.000 2.487 9 V HA 0.238 4.357 4.120 -0.001 0.000 0.298 9 V C -0.815 175.105 176.094 -0.290 0.000 1.028 9 V CA -0.905 61.236 62.300 -0.266 0.000 0.860 9 V CB 1.433 33.120 31.823 -0.227 0.000 0.991 9 V HN 0.883 nan 8.190 nan 0.000 0.427 10 C N 6.980 126.173 119.300 -0.179 0.000 2.379 10 C HA 0.772 5.232 4.460 -0.001 0.000 0.323 10 C C -0.489 174.443 174.990 -0.097 0.000 1.262 10 C CA -0.711 58.290 59.018 -0.030 0.000 1.581 10 C CB 0.693 28.527 27.740 0.157 0.000 2.221 10 C HN 0.861 nan 8.230 nan 0.000 0.497 11 L N 7.166 128.346 121.223 -0.071 0.000 2.275 11 L HA 0.702 5.042 4.340 -0.001 0.000 0.288 11 L C -0.591 176.291 176.870 0.020 0.000 1.046 11 L CA 0.292 55.081 54.840 -0.084 0.000 0.805 11 L CB 1.320 43.309 42.059 -0.116 0.000 1.193 11 L HN 0.558 nan 8.230 nan 0.000 0.426 12 V N 4.314 124.257 119.914 0.049 0.000 2.409 12 V HA 0.509 4.629 4.120 -0.001 0.000 0.291 12 V C 0.284 176.392 176.094 0.023 0.000 1.020 12 V CA -0.344 62.015 62.300 0.098 0.000 0.848 12 V CB 1.678 33.612 31.823 0.186 0.000 0.990 12 V HN 0.915 nan 8.190 nan 0.000 0.430 13 T N 0.833 115.350 114.554 -0.062 0.000 2.928 13 T HA 0.612 4.961 4.350 -0.001 0.000 0.284 13 T C 1.000 175.647 174.700 -0.089 0.000 1.008 13 T CA 0.235 62.296 62.100 -0.065 0.000 1.057 13 T CB 1.532 70.349 68.868 -0.085 0.000 1.018 13 T HN 1.824 nan 8.240 nan 0.000 0.493 14 G N 0.560 109.339 108.800 -0.035 0.000 2.198 14 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.260 14 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.260 14 G C 0.993 175.903 174.900 0.016 0.000 1.025 14 G CA 0.177 45.265 45.100 -0.020 0.000 0.769 14 G HN 1.514 nan 8.290 nan 0.000 0.507 15 A N -0.358 122.487 122.820 0.041 0.000 2.070 15 A HA 0.334 4.654 4.320 -0.001 0.000 0.220 15 A C 2.554 180.185 177.584 0.080 0.000 1.159 15 A CA 2.128 54.212 52.037 0.079 0.000 0.656 15 A CB -0.407 18.651 19.000 0.095 0.000 0.800 15 A HN 1.568 nan 8.150 nan 0.000 0.453 16 G N -0.691 108.149 108.800 0.066 0.000 2.712 16 G HA2 0.353 4.313 3.960 -0.001 0.000 0.212 16 G HA3 0.353 4.313 3.960 -0.001 0.000 0.212 16 G C 0.809 175.748 174.900 0.065 0.000 1.142 16 G CA 0.639 45.777 45.100 0.063 0.000 0.789 16 G HN 0.726 nan 8.290 nan 0.000 0.535 17 G N -0.169 108.671 108.800 0.066 0.000 2.588 17 G HA2 0.267 4.227 3.960 -0.001 0.000 0.281 17 G HA3 0.267 4.227 3.960 -0.001 0.000 0.281 17 G C 0.679 175.627 174.900 0.081 0.000 1.236 17 G CA -0.153 44.989 45.100 0.070 0.000 0.969 17 G HN 0.267 nan 8.290 nan 0.000 0.504 18 N N -0.773 117.976 118.700 0.081 0.000 2.000 18 N HA -0.180 4.560 4.740 -0.001 0.000 0.198 18 N C 2.207 177.778 175.510 0.101 0.000 1.057 18 N CA 1.644 54.743 53.050 0.083 0.000 0.858 18 N CB -0.156 38.375 38.487 0.074 0.000 1.057 18 N HN 0.460 nan 8.380 nan 0.000 0.423 19 I N 0.320 120.963 120.570 0.121 0.000 2.394 19 I HA -0.133 4.037 4.170 -0.001 0.000 0.251 19 I C 2.463 178.738 176.117 0.264 0.000 1.136 19 I CA 0.928 62.336 61.300 0.179 0.000 1.425 19 I CB -0.646 37.477 38.000 0.205 0.000 1.079 19 I HN 0.285 nan 8.210 nan 0.000 0.425 20 G N 1.198 110.127 108.800 0.214 0.000 2.421 20 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.216 20 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.216 20 G C 1.621 176.643 174.900 0.204 0.000 1.171 20 G CA 0.517 45.761 45.100 0.239 0.000 0.775 20 G HN 0.237 nan 8.290 nan 0.000 0.543 21 L N 1.479 122.786 121.223 0.140 0.000 2.017 21 L HA 0.170 4.510 4.340 -0.001 0.000 0.208 21 L C 3.071 180.004 176.870 0.105 0.000 1.073 21 L CA 2.193 57.100 54.840 0.112 0.000 0.745 21 L CB -0.881 41.231 42.059 0.088 0.000 0.894 21 L HN 0.241 nan 8.230 nan 0.000 0.432 22 A N -1.546 121.334 122.820 0.101 0.000 1.908 22 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 22 A C 2.263 179.886 177.584 0.065 0.000 1.181 22 A CA 2.446 54.529 52.037 0.076 0.000 0.627 22 A CB -1.255 17.786 19.000 0.068 0.000 0.818 22 A HN 0.532 nan 8.150 nan 0.000 0.445 23 T N 0.159 114.759 114.554 0.077 0.000 2.777 23 T HA 0.038 4.387 4.350 -0.001 0.000 0.266 23 T C 2.243 176.974 174.700 0.051 0.000 1.040 23 T CA 1.476 63.577 62.100 0.001 0.000 1.141 23 T CB -0.456 68.336 68.868 -0.126 0.000 0.868 23 T HN 0.602 nan 8.240 nan 0.000 0.444 24 A N 1.357 124.246 122.820 0.114 0.000 1.902 24 A HA -0.008 4.312 4.320 -0.001 0.000 0.217 24 A C 2.303 179.947 177.584 0.099 0.000 1.181 24 A CA 1.233 53.341 52.037 0.118 0.000 0.623 24 A CB -0.893 18.184 19.000 0.129 0.000 0.818 24 A HN 0.472 nan 8.150 nan 0.000 0.443 25 L N -1.203 120.071 121.223 0.085 0.000 2.046 25 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 25 L C 2.775 179.686 176.870 0.070 0.000 1.077 25 L CA 1.668 56.552 54.840 0.074 0.000 0.747 25 L CB -0.451 41.645 42.059 0.062 0.000 0.896 25 L HN 0.379 nan 8.230 nan 0.000 0.432 26 R N 0.918 121.455 120.500 0.061 0.000 2.073 26 R HA -0.125 4.215 4.340 -0.001 0.000 0.234 26 R C 2.116 178.474 176.300 0.097 0.000 1.134 26 R CA 1.688 57.822 56.100 0.057 0.000 0.952 26 R CB -0.849 29.471 30.300 0.033 0.000 0.850 26 R HN 0.245 nan 8.270 nan 0.000 0.433 27 L N -0.031 121.268 121.223 0.128 0.000 2.046 27 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 27 L C 2.510 179.511 176.870 0.219 0.000 1.077 27 L CA 1.442 56.422 54.840 0.233 0.000 0.747 27 L CB -0.745 41.441 42.059 0.212 0.000 0.896 27 L HN 0.338 nan 8.230 nan 0.000 0.432 28 A N -0.084 122.827 122.820 0.151 0.000 1.940 28 A HA -0.242 4.078 4.320 -0.001 0.000 0.219 28 A C 2.137 179.785 177.584 0.107 0.000 1.176 28 A CA 1.753 53.867 52.037 0.129 0.000 0.631 28 A CB -0.469 18.594 19.000 0.105 0.000 0.814 28 A HN 0.456 nan 8.150 nan 0.000 0.446 29 E N -0.315 119.936 120.200 0.086 0.000 2.204 29 E HA -0.149 4.201 4.350 -0.001 0.000 0.195 29 E C 1.227 177.854 176.600 0.045 0.000 0.990 29 E CA 1.026 57.459 56.400 0.055 0.000 0.821 29 E CB -0.004 29.719 29.700 0.038 0.000 0.750 29 E HN 0.537 nan 8.360 nan 0.000 0.477 30 E N -0.821 119.419 120.200 0.067 0.000 2.476 30 E HA 0.034 4.383 4.350 -0.001 0.000 0.191 30 E C 1.072 177.727 176.600 0.091 0.000 1.064 30 E CA 0.591 57.000 56.400 0.014 0.000 0.866 30 E CB 0.977 30.624 29.700 -0.087 0.000 0.952 30 E HN 0.389 nan 8.360 nan 0.000 0.492 31 G N 1.339 110.214 108.800 0.124 0.000 2.195 31 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.224 31 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.224 31 G C 0.632 175.632 174.900 0.167 0.000 0.990 31 G CA 0.413 45.590 45.100 0.130 0.000 0.639 31 G HN 0.307 nan 8.290 nan 0.000 0.514 32 T N 1.369 116.061 114.554 0.230 0.000 2.870 32 T HA 0.588 4.938 4.350 -0.001 0.000 0.300 32 T C 0.884 175.664 174.700 0.133 0.000 0.989 32 T CA 0.966 63.181 62.100 0.191 0.000 1.139 32 T CB 0.473 69.505 68.868 0.272 0.000 0.920 32 T HN 1.492 nan 8.240 nan 0.000 0.537 33 A N 6.078 128.960 122.820 0.103 0.000 2.388 33 A HA 0.595 4.915 4.320 -0.001 0.000 0.257 33 A C -0.027 177.601 177.584 0.074 0.000 1.095 33 A CA -0.552 51.584 52.037 0.164 0.000 0.791 33 A CB 0.151 19.318 19.000 0.278 0.000 1.029 33 A HN 0.784 nan 8.150 nan 0.000 0.489 34 I N 1.300 121.953 120.570 0.138 0.000 2.433 34 I HA 0.482 4.651 4.170 -0.001 0.000 0.292 34 I C 0.365 176.504 176.117 0.037 0.000 1.001 34 I CA -0.379 60.942 61.300 0.035 0.000 1.119 34 I CB 1.216 39.279 38.000 0.105 0.000 1.289 34 I HN 0.679 nan 8.210 nan 0.000 0.438 35 A N 7.761 130.481 122.820 -0.168 0.000 2.253 35 A HA 0.665 4.985 4.320 -0.001 0.000 0.316 35 A C -0.583 177.099 177.584 0.163 0.000 1.327 35 A CA -0.509 51.550 52.037 0.036 0.000 0.917 35 A CB 0.369 19.172 19.000 -0.328 0.000 1.162 35 A HN 0.529 nan 8.150 nan 0.000 0.535 36 L N 3.445 124.838 121.223 0.283 0.000 2.264 36 L HA 0.468 4.808 4.340 -0.001 0.000 0.289 36 L C -0.177 176.839 176.870 0.245 0.000 1.044 36 L CA -0.013 54.948 54.840 0.201 0.000 0.807 36 L CB 0.541 42.688 42.059 0.148 0.000 1.192 36 L HN 0.714 nan 8.230 nan 0.000 0.425 37 L N 4.179 125.496 121.223 0.157 0.000 2.333 37 L HA 0.639 4.978 4.340 -0.001 0.000 0.280 37 L C -0.752 176.166 176.870 0.081 0.000 1.004 37 L CA 0.075 54.996 54.840 0.134 0.000 0.820 37 L CB 1.737 43.837 42.059 0.068 0.000 1.247 37 L HN 0.658 nan 8.230 nan 0.000 0.416 38 D N 3.098 123.546 120.400 0.079 0.000 2.725 38 D HA 0.195 4.835 4.640 -0.001 0.000 0.292 38 D C -0.094 176.236 176.300 0.050 0.000 1.288 38 D CA -0.362 53.670 54.000 0.054 0.000 0.784 38 D CB 1.714 42.546 40.800 0.053 0.000 1.308 38 D HN 0.653 nan 8.370 nan 0.000 0.429 39 M N -0.088 119.534 119.600 0.038 0.000 2.414 39 M HA 0.307 4.787 4.480 -0.001 0.000 0.251 39 M C 0.148 176.465 176.300 0.029 0.000 1.116 39 M CA 0.020 55.340 55.300 0.032 0.000 1.056 39 M CB 0.341 32.955 32.600 0.022 0.000 1.388 39 M HN -0.006 nan 8.290 nan 0.000 0.487 40 N N 2.280 121.000 118.700 0.032 0.000 2.414 40 N HA 0.213 4.953 4.740 -0.001 0.000 0.256 40 N C 0.236 175.764 175.510 0.029 0.000 1.029 40 N CA 0.024 53.092 53.050 0.030 0.000 0.948 40 N CB 1.117 39.625 38.487 0.035 0.000 1.102 40 N HN 0.357 nan 8.380 nan 0.000 0.496 41 R N 2.692 123.205 120.500 0.023 0.000 2.073 41 R HA -0.134 4.206 4.340 -0.001 0.000 0.234 41 R C 1.176 177.487 176.300 0.018 0.000 1.134 41 R CA 1.631 57.741 56.100 0.018 0.000 0.952 41 R CB 0.105 30.412 30.300 0.012 0.000 0.850 41 R HN 0.588 nan 8.270 nan 0.000 0.433 42 E N 0.713 120.925 120.200 0.020 0.000 2.077 42 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 42 E C 1.984 178.599 176.600 0.026 0.000 0.989 42 E CA 1.473 57.885 56.400 0.020 0.000 0.800 42 E CB -0.233 29.480 29.700 0.021 0.000 0.746 42 E HN 0.375 nan 8.360 nan 0.000 0.452 43 A N 0.693 123.532 122.820 0.032 0.000 1.902 43 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 43 A C 2.215 179.823 177.584 0.040 0.000 1.181 43 A CA 1.218 53.278 52.037 0.040 0.000 0.623 43 A CB -0.721 18.307 19.000 0.046 0.000 0.818 43 A HN 0.192 nan 8.150 nan 0.000 0.443 44 L N -0.960 120.286 121.223 0.037 0.000 2.046 44 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 44 L C 2.663 179.550 176.870 0.028 0.000 1.077 44 L CA 1.781 56.644 54.840 0.037 0.000 0.747 44 L CB -0.434 41.644 42.059 0.031 0.000 0.896 44 L HN 0.611 nan 8.230 nan 0.000 0.432 45 E N 0.589 120.800 120.200 0.019 0.000 2.058 45 E HA -0.307 4.043 4.350 -0.001 0.000 0.194 45 E C 2.255 178.867 176.600 0.020 0.000 0.997 45 E CA 1.581 57.989 56.400 0.013 0.000 0.801 45 E CB 0.029 29.735 29.700 0.009 0.000 0.746 45 E HN 0.286 nan 8.360 nan 0.000 0.450 46 K N -0.001 120.415 120.400 0.026 0.000 2.057 46 K HA -0.114 4.206 4.320 -0.001 0.000 0.206 46 K C 2.037 178.659 176.600 0.037 0.000 1.050 46 K CA 1.079 57.384 56.287 0.030 0.000 0.935 46 K CB -0.153 32.366 32.500 0.031 0.000 0.715 46 K HN 0.154 nan 8.250 nan 0.000 0.439 47 A N 1.560 124.407 122.820 0.044 0.000 1.877 47 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 47 A C 2.032 179.650 177.584 0.057 0.000 1.186 47 A CA 1.676 53.747 52.037 0.055 0.000 0.620 47 A CB -0.605 18.434 19.000 0.065 0.000 0.822 47 A HN 0.574 nan 8.150 nan 0.000 0.443 48 E N -0.212 120.018 120.200 0.049 0.000 2.118 48 E HA -0.164 4.186 4.350 -0.001 0.000 0.195 48 E C 2.138 178.764 176.600 0.044 0.000 0.992 48 E CA 1.019 57.448 56.400 0.050 0.000 0.804 48 E CB -0.214 29.503 29.700 0.028 0.000 0.741 48 E HN 0.558 nan 8.360 nan 0.000 0.458 49 A N 0.330 123.170 122.820 0.034 0.000 1.898 49 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 49 A C 2.339 179.945 177.584 0.036 0.000 1.181 49 A CA 1.661 53.715 52.037 0.029 0.000 0.620 49 A CB -0.399 18.615 19.000 0.023 0.000 0.819 49 A HN 0.240 nan 8.150 nan 0.000 0.442 50 S N -0.421 115.304 115.700 0.041 0.000 2.383 50 S HA -0.105 4.364 4.470 -0.001 0.000 0.227 50 S C 1.867 176.498 174.600 0.052 0.000 1.026 50 S CA 1.364 59.591 58.200 0.044 0.000 0.981 50 S CB -0.377 62.851 63.200 0.047 0.000 0.818 50 S HN 0.333 nan 8.310 nan 0.000 0.472 51 V N 2.087 122.038 119.914 0.062 0.000 2.358 51 V HA -0.135 3.984 4.120 -0.001 0.000 0.246 51 V C 2.380 178.515 176.094 0.069 0.000 1.047 51 V CA 1.550 63.894 62.300 0.074 0.000 1.035 51 V CB -0.597 31.281 31.823 0.092 0.000 0.658 51 V HN 0.377 nan 8.190 nan 0.000 0.452 52 R N -0.117 120.420 120.500 0.061 0.000 2.127 52 R HA -0.229 4.111 4.340 -0.001 0.000 0.238 52 R C 2.284 178.610 176.300 0.043 0.000 1.134 52 R CA 1.639 57.771 56.100 0.052 0.000 0.975 52 R CB -0.309 30.015 30.300 0.039 0.000 0.865 52 R HN 0.590 nan 8.270 nan 0.000 0.447 53 E N 0.907 121.131 120.200 0.040 0.000 2.118 53 E HA -0.209 4.140 4.350 -0.001 0.000 0.195 53 E C 1.280 177.902 176.600 0.036 0.000 0.992 53 E CA 1.249 57.669 56.400 0.034 0.000 0.804 53 E CB 0.182 29.901 29.700 0.033 0.000 0.741 53 E HN -0.027 nan 8.360 nan 0.000 0.458 54 K N -0.932 119.495 120.400 0.044 0.000 2.555 54 K HA 0.028 4.348 4.320 -0.001 0.000 0.193 54 K C 0.760 177.388 176.600 0.046 0.000 1.032 54 K CA 0.772 57.087 56.287 0.046 0.000 1.004 54 K CB 0.147 32.681 32.500 0.057 0.000 0.804 54 K HN 0.301 nan 8.250 nan 0.000 0.496 55 G N -0.022 108.805 108.800 0.044 0.000 2.137 55 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.237 55 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.237 55 G C 0.064 174.995 174.900 0.051 0.000 1.002 55 G CA 0.292 45.417 45.100 0.041 0.000 0.702 55 G HN 0.313 nan 8.290 nan 0.000 0.515 56 V N -3.939 116.015 119.914 0.066 0.000 3.019 56 V HA 0.834 4.953 4.120 -0.001 0.000 0.317 56 V C 0.490 176.642 176.094 0.096 0.000 1.094 56 V CA -1.554 60.797 62.300 0.085 0.000 1.000 56 V CB 1.911 33.798 31.823 0.106 0.000 1.060 56 V HN 0.222 nan 8.190 nan 0.000 0.443 57 E N 0.882 121.153 120.200 0.118 0.000 2.392 57 E HA 0.551 4.901 4.350 -0.001 0.000 0.264 57 E C -0.208 176.529 176.600 0.229 0.000 1.024 57 E CA 0.448 56.922 56.400 0.124 0.000 0.903 57 E CB 1.468 31.248 29.700 0.133 0.000 0.963 57 E HN 1.155 nan 8.360 nan 0.000 0.432 58 A N 4.019 126.953 122.820 0.190 0.000 2.577 58 A HA 0.607 4.927 4.320 -0.001 0.000 0.297 58 A C -1.014 176.693 177.584 0.205 0.000 1.060 58 A CA -0.703 51.503 52.037 0.282 0.000 0.697 58 A CB 1.432 20.543 19.000 0.185 0.000 1.281 58 A HN 0.608 nan 8.150 nan 0.000 0.402 59 R N 0.553 121.244 120.500 0.319 0.000 2.740 59 R HA 0.730 5.070 4.340 -0.001 0.000 0.273 59 R C -0.946 175.341 176.300 -0.022 0.000 0.998 59 R CA -0.676 55.468 56.100 0.072 0.000 0.900 59 R CB 2.557 32.856 30.300 -0.001 0.000 1.223 59 R HN 0.663 nan 8.270 nan 0.000 0.466 60 S N 0.967 116.501 115.700 -0.276 0.000 2.549 60 S HA 0.577 5.047 4.470 -0.001 0.000 0.297 60 S C -1.397 172.870 174.600 -0.554 0.000 1.115 60 S CA -0.488 57.579 58.200 -0.222 0.000 1.059 60 S CB 0.731 63.874 63.200 -0.096 0.000 1.046 60 S HN 0.383 nan 8.310 nan 0.000 0.506 61 Y N 0.302 120.637 120.300 0.060 0.000 2.322 61 Y HA 0.335 4.884 4.550 -0.001 0.000 0.324 61 Y C -0.407 175.512 175.900 0.032 0.000 1.027 61 Y CA -0.948 57.180 58.100 0.047 0.000 1.179 61 Y CB 0.858 39.349 38.460 0.051 0.000 1.136 61 Y HN 0.289 nan 8.280 nan 0.000 0.449 62 V N 3.636 123.624 119.914 0.123 0.000 2.439 62 V HA 0.241 4.360 4.120 -0.001 0.000 0.271 62 V C 0.021 176.169 176.094 0.089 0.000 1.040 62 V CA -0.054 62.295 62.300 0.082 0.000 1.002 62 V CB 0.422 32.273 31.823 0.047 0.000 1.000 62 V HN 0.920 nan 8.190 nan 0.000 0.477 63 C N 5.095 124.439 119.300 0.074 0.000 2.931 63 C HA 0.435 4.895 4.460 -0.001 0.000 0.370 63 C C -1.080 173.934 174.990 0.041 0.000 1.071 63 C CA -0.882 58.170 59.018 0.057 0.000 1.266 63 C CB 1.538 29.316 27.740 0.063 0.000 1.691 63 C HN 0.900 nan 8.230 nan 0.000 0.511 64 D N 3.153 123.572 120.400 0.033 0.000 2.359 64 D HA 0.250 4.889 4.640 -0.001 0.000 0.230 64 D C 1.299 177.626 176.300 0.044 0.000 1.118 64 D CA -0.090 53.929 54.000 0.032 0.000 0.844 64 D CB 1.702 42.517 40.800 0.027 0.000 1.059 64 D HN 0.726 nan 8.370 nan 0.000 0.493 65 V N 2.216 122.159 119.914 0.048 0.000 2.867 65 V HA -0.145 3.975 4.120 -0.001 0.000 0.260 65 V C 1.822 178.018 176.094 0.169 0.000 1.099 65 V CA 2.012 64.359 62.300 0.079 0.000 1.122 65 V CB -1.485 30.364 31.823 0.043 0.000 0.708 65 V HN 0.663 nan 8.190 nan 0.000 0.490 66 T N -2.165 112.464 114.554 0.125 0.000 3.035 66 T HA -0.001 4.349 4.350 -0.001 0.000 0.268 66 T C 1.192 176.024 174.700 0.220 0.000 1.109 66 T CA 0.986 63.189 62.100 0.171 0.000 1.119 66 T CB -0.376 68.543 68.868 0.085 0.000 0.900 66 T HN 0.620 nan 8.240 nan 0.000 0.503 67 S N 0.937 116.703 115.700 0.110 0.000 2.399 67 S HA 0.243 4.713 4.470 -0.001 0.000 0.301 67 S C 1.009 175.543 174.600 -0.109 0.000 1.093 67 S CA -0.680 57.529 58.200 0.016 0.000 1.077 67 S CB 0.831 64.033 63.200 0.003 0.000 0.980 67 S HN 0.488 nan 8.310 nan 0.000 0.494 68 E N 3.549 123.528 120.200 -0.368 0.000 2.118 68 E HA -0.190 4.159 4.350 -0.001 0.000 0.195 68 E C 1.421 177.873 176.600 -0.247 0.000 0.992 68 E CA 1.433 57.489 56.400 -0.574 0.000 0.804 68 E CB 0.043 29.252 29.700 -0.819 0.000 0.741 68 E HN 0.872 nan 8.360 nan 0.000 0.458 69 E N 0.040 120.146 120.200 -0.158 0.000 2.070 69 E HA -0.242 4.108 4.350 -0.001 0.000 0.197 69 E C 2.033 178.591 176.600 -0.069 0.000 1.004 69 E CA 1.112 57.457 56.400 -0.092 0.000 0.805 69 E CB -0.170 29.495 29.700 -0.057 0.000 0.744 69 E HN 0.311 nan 8.360 nan 0.000 0.451 70 A N 0.841 123.628 122.820 -0.055 0.000 1.902 70 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 70 A C 2.518 180.081 177.584 -0.035 0.000 1.181 70 A CA 1.332 53.353 52.037 -0.026 0.000 0.623 70 A CB -0.713 18.284 19.000 -0.005 0.000 0.818 70 A HN 0.123 nan 8.150 nan 0.000 0.443 71 V N 0.302 120.182 119.914 -0.057 0.000 2.261 71 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 71 V C 2.446 178.490 176.094 -0.082 0.000 1.047 71 V CA 2.112 64.374 62.300 -0.063 0.000 1.015 71 V CB -0.721 31.066 31.823 -0.059 0.000 0.642 71 V HN 0.578 nan 8.190 nan 0.000 0.446 72 I N 0.667 121.179 120.570 -0.097 0.000 2.163 72 I HA -0.225 3.944 4.170 -0.001 0.000 0.243 72 I C 2.606 178.682 176.117 -0.068 0.000 1.085 72 I CA 1.897 63.143 61.300 -0.089 0.000 1.347 72 I CB -0.998 36.947 38.000 -0.091 0.000 1.044 72 I HN 0.436 nan 8.210 nan 0.000 0.408 73 G N -0.080 108.690 108.800 -0.051 0.000 2.418 73 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.217 73 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.217 73 G C 1.650 176.532 174.900 -0.030 0.000 1.158 73 G CA 1.404 46.486 45.100 -0.030 0.000 0.771 73 G HN 0.290 nan 8.290 nan 0.000 0.545 74 T N 0.659 115.188 114.554 -0.042 0.000 2.777 74 T HA -0.086 4.264 4.350 -0.001 0.000 0.266 74 T C 2.555 177.141 174.700 -0.189 0.000 1.040 74 T CA 1.155 63.206 62.100 -0.082 0.000 1.141 74 T CB -0.232 68.599 68.868 -0.061 0.000 0.868 74 T HN 0.053 nan 8.240 nan 0.000 0.444 75 V N 1.950 121.775 119.914 -0.148 0.000 2.343 75 V HA -0.172 3.948 4.120 -0.001 0.000 0.247 75 V C 2.361 178.385 176.094 -0.116 0.000 1.051 75 V CA 1.718 63.926 62.300 -0.154 0.000 1.036 75 V CB -0.579 31.172 31.823 -0.120 0.000 0.654 75 V HN 0.401 nan 8.190 nan 0.000 0.451 76 D N -0.026 120.326 120.400 -0.079 0.000 2.123 76 D HA -0.138 4.501 4.640 -0.001 0.000 0.196 76 D C 2.467 178.750 176.300 -0.028 0.000 0.992 76 D CA 1.748 55.721 54.000 -0.046 0.000 0.833 76 D CB -0.255 40.525 40.800 -0.032 0.000 0.954 76 D HN 0.362 nan 8.370 nan 0.000 0.455 77 S N -0.362 115.321 115.700 -0.028 0.000 2.368 77 S HA -0.100 4.370 4.470 -0.001 0.000 0.225 77 S C 2.296 176.922 174.600 0.042 0.000 1.030 77 S CA 0.524 58.746 58.200 0.038 0.000 0.999 77 S CB -0.177 63.096 63.200 0.123 0.000 0.844 77 S HN 0.081 nan 8.310 nan 0.000 0.459 78 V N 1.422 121.254 119.914 -0.136 0.000 2.332 78 V HA -0.149 3.970 4.120 -0.001 0.000 0.248 78 V C 2.285 178.466 176.094 0.145 0.000 1.055 78 V CA 1.494 63.759 62.300 -0.058 0.000 1.038 78 V CB -0.701 30.929 31.823 -0.322 0.000 0.651 78 V HN 0.334 nan 8.190 nan 0.000 0.450 79 V N 1.222 121.156 119.914 0.034 0.000 2.358 79 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 79 V C 2.613 178.748 176.094 0.067 0.000 1.047 79 V CA 2.387 64.714 62.300 0.046 0.000 1.035 79 V CB -0.848 30.973 31.823 -0.004 0.000 0.658 79 V HN 0.703 nan 8.190 nan 0.000 0.452 80 R N -0.157 120.375 120.500 0.054 0.000 2.193 80 R HA -0.077 4.263 4.340 -0.001 0.000 0.213 80 R C 1.476 177.804 176.300 0.047 0.000 1.055 80 R CA 1.507 57.633 56.100 0.042 0.000 0.995 80 R CB -0.461 29.854 30.300 0.026 0.000 0.893 80 R HN 0.370 nan 8.270 nan 0.000 0.459 81 D N 0.560 121.014 120.400 0.090 0.000 2.137 81 D HA -0.045 4.595 4.640 -0.001 0.000 0.202 81 D C 1.158 177.379 176.300 -0.131 0.000 0.970 81 D CA 1.164 55.163 54.000 -0.001 0.000 0.837 81 D CB -0.042 40.804 40.800 0.078 0.000 0.981 81 D HN 0.267 nan 8.370 nan 0.000 0.475 82 F N -0.958 119.011 119.950 0.031 0.000 2.720 82 F HA 0.304 4.831 4.527 -0.000 0.000 0.301 82 F C 1.983 177.776 175.800 -0.012 0.000 1.103 82 F CA 0.391 58.399 58.000 0.013 0.000 1.291 82 F CB 0.721 39.727 39.000 0.009 0.000 1.086 82 F HN 0.055 nan 8.300 nan 0.000 0.592 83 G N 0.963 109.853 108.800 0.151 0.000 2.284 83 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.247 83 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.247 83 G C 0.329 175.257 174.900 0.047 0.000 1.012 83 G CA 0.527 45.669 45.100 0.071 0.000 0.618 83 G HN 0.523 nan 8.290 nan 0.000 0.521 84 K N -1.417 119.017 120.400 0.056 0.000 2.735 84 K HA 0.721 5.040 4.320 -0.001 0.000 0.295 84 K C -1.560 175.020 176.600 -0.033 0.000 1.052 84 K CA -1.165 55.123 56.287 0.001 0.000 0.853 84 K CB 0.850 33.335 32.500 -0.024 0.000 1.535 84 K HN 0.342 nan 8.250 nan 0.000 0.383 85 I N 1.829 122.365 120.570 -0.056 0.000 2.503 85 I HA 0.162 4.332 4.170 -0.001 0.000 0.282 85 I C -0.268 175.814 176.117 -0.059 0.000 1.059 85 I CA -0.646 60.596 61.300 -0.097 0.000 1.081 85 I CB 1.745 39.688 38.000 -0.094 0.000 1.210 85 I HN 0.674 nan 8.210 nan 0.000 0.450 86 D N 4.908 125.225 120.400 -0.138 0.000 2.183 86 D HA 0.061 4.700 4.640 -0.001 0.000 0.205 86 D C -0.062 176.289 176.300 0.084 0.000 0.962 86 D CA 1.533 55.484 54.000 -0.082 0.000 0.849 86 D CB 0.471 40.979 40.800 -0.487 0.000 0.978 86 D HN 0.150 nan 8.370 nan 0.000 0.488 87 F N 0.171 120.088 119.950 -0.055 0.000 2.577 87 F HA 0.502 5.029 4.527 -0.000 0.000 0.318 87 F C -0.243 175.513 175.800 -0.073 0.000 1.065 87 F CA -1.520 56.422 58.000 -0.097 0.000 0.929 87 F CB 1.526 40.430 39.000 -0.161 0.000 1.237 87 F HN -0.314 nan 8.300 nan 0.000 0.468 88 L N 3.048 124.360 121.223 0.149 0.000 2.410 88 L HA 0.634 4.973 4.340 -0.001 0.000 0.270 88 L C -2.070 174.897 176.870 0.161 0.000 0.983 88 L CA -0.518 54.379 54.840 0.096 0.000 0.822 88 L CB 1.668 43.746 42.059 0.031 0.000 1.285 88 L HN 0.413 nan 8.230 nan 0.000 0.409 89 F N 5.029 124.966 119.950 -0.022 0.000 2.366 89 F HA 0.494 5.020 4.527 -0.001 0.000 0.366 89 F C -0.324 175.466 175.800 -0.017 0.000 1.096 89 F CA -1.024 56.962 58.000 -0.024 0.000 1.060 89 F CB 0.605 39.599 39.000 -0.011 0.000 1.282 89 F HN 0.625 nan 8.300 nan 0.000 0.450 90 N N 4.842 123.441 118.700 -0.168 0.000 2.767 90 N HA 0.128 4.868 4.740 -0.001 0.000 0.238 90 N C 0.216 175.510 175.510 -0.360 0.000 1.083 90 N CA 0.150 53.076 53.050 -0.207 0.000 0.964 90 N CB -0.105 38.327 38.487 -0.092 0.000 1.252 90 N HN 0.761 nan 8.380 nan 0.000 0.512 91 N N 1.621 120.021 118.700 -0.501 0.000 2.239 91 N HA 0.086 4.826 4.740 -0.001 0.000 0.208 91 N C -0.228 175.114 175.510 -0.280 0.000 1.200 91 N CA -0.194 52.506 53.050 -0.583 0.000 0.895 91 N CB 0.438 38.131 38.487 -1.324 0.000 1.085 91 N HN 0.365 nan 8.380 nan 0.000 0.500 92 A N 0.619 123.330 122.820 -0.181 0.000 2.531 92 A HA 0.529 4.849 4.320 -0.001 0.000 0.236 92 A C 0.549 178.109 177.584 -0.040 0.000 1.062 92 A CA 0.732 52.723 52.037 -0.077 0.000 0.760 92 A CB 0.022 18.995 19.000 -0.044 0.000 0.995 92 A HN 0.369 nan 8.150 nan 0.000 0.501 93 G N -0.528 108.284 108.800 0.020 0.000 2.547 93 G HA2 0.496 4.456 3.960 -0.001 0.000 0.291 93 G HA3 0.496 4.456 3.960 -0.001 0.000 0.291 93 G C -1.775 173.224 174.900 0.165 0.000 1.471 93 G CA -0.448 44.694 45.100 0.069 0.000 0.798 93 G HN 1.314 nan 8.290 nan 0.000 0.504 94 Y N 0.181 120.514 120.300 0.055 0.000 2.425 94 Y HA 0.553 5.103 4.550 -0.001 0.000 0.344 94 Y C 1.235 177.198 175.900 0.105 0.000 0.969 94 Y CA -0.934 57.195 58.100 0.048 0.000 1.052 94 Y CB 2.420 40.893 38.460 0.022 0.000 1.215 94 Y HN 0.642 nan 8.280 nan 0.000 0.451 95 Q N 3.954 123.502 119.800 -0.421 0.000 2.224 95 Q HA 0.236 4.576 4.340 -0.001 0.000 0.203 95 Q C 0.700 176.197 176.000 -0.839 0.000 0.970 95 Q CA 1.214 56.660 55.803 -0.595 0.000 0.865 95 Q CB -0.180 28.337 28.738 -0.368 0.000 0.922 95 Q HN 1.183 nan 8.270 nan 0.000 0.445 96 G N -0.492 107.445 108.800 -1.437 0.000 2.781 96 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.683 96 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.683 96 G C -0.415 174.230 174.900 -0.424 0.000 1.390 96 G CA -0.471 44.095 45.100 -0.890 0.000 0.850 96 G HN 0.583 nan 8.290 nan 0.000 0.557 97 A N -0.232 122.488 122.820 -0.166 0.000 2.327 97 A HA 0.727 5.047 4.320 -0.001 0.000 0.255 97 A C -0.271 177.141 177.584 -0.287 0.000 1.099 97 A CA 0.310 52.250 52.037 -0.162 0.000 0.801 97 A CB 0.295 19.099 19.000 -0.327 0.000 1.062 97 A HN 1.333 nan 8.150 nan 0.000 0.496 98 F N -0.137 119.745 119.950 -0.114 0.000 2.427 98 F HA 0.627 5.154 4.527 -0.001 0.000 0.348 98 F C 0.495 176.267 175.800 -0.047 0.000 1.125 98 F CA 0.393 58.373 58.000 -0.034 0.000 0.989 98 F CB 1.838 40.804 39.000 -0.057 0.000 1.165 98 F HN 0.792 nan 8.300 nan 0.000 0.442 99 A N 4.739 127.643 122.820 0.139 0.000 2.594 99 A HA 0.725 5.045 4.320 -0.001 0.000 0.296 99 A C -3.097 174.626 177.584 0.231 0.000 1.056 99 A CA -1.467 50.639 52.037 0.115 0.000 0.693 99 A CB 1.657 20.621 19.000 -0.061 0.000 1.278 99 A HN 0.306 nan 8.150 nan 0.000 0.408 100 P HA 0.134 nan 4.420 nan 0.000 0.272 100 P C 1.097 178.518 177.300 0.203 0.000 1.230 100 P CA 0.052 63.265 63.100 0.189 0.000 0.788 100 P CB 1.196 32.988 31.700 0.153 0.000 0.949 101 V N 1.929 121.945 119.914 0.170 0.000 2.380 101 V HA -0.263 3.857 4.120 -0.001 0.000 0.251 101 V C 2.490 178.659 176.094 0.124 0.000 1.063 101 V CA 2.535 64.925 62.300 0.150 0.000 1.055 101 V CB -1.137 30.728 31.823 0.069 0.000 0.657 101 V HN 0.678 nan 8.190 nan 0.000 0.455 102 Q N -1.123 118.732 119.800 0.093 0.000 2.364 102 Q HA -0.173 4.166 4.340 -0.001 0.000 0.207 102 Q C 0.752 176.795 176.000 0.071 0.000 0.970 102 Q CA 1.851 57.693 55.803 0.065 0.000 0.888 102 Q CB -0.326 28.443 28.738 0.051 0.000 0.951 102 Q HN 0.646 nan 8.270 nan 0.000 0.469 103 D N -0.524 119.934 120.400 0.096 0.000 2.513 103 D HA 0.076 4.716 4.640 -0.001 0.000 0.222 103 D C -0.835 175.512 176.300 0.079 0.000 1.210 103 D CA -0.370 53.673 54.000 0.072 0.000 0.825 103 D CB 0.036 40.868 40.800 0.053 0.000 1.037 103 D HN 0.194 nan 8.370 nan 0.000 0.506 104 Y N 2.625 122.955 120.300 0.049 0.000 2.496 104 Y HA 0.194 4.743 4.550 -0.001 0.000 0.334 104 Y C -1.983 173.960 175.900 0.073 0.000 1.080 104 Y CA -1.649 56.495 58.100 0.073 0.000 1.355 104 Y CB 0.667 39.189 38.460 0.103 0.000 1.193 104 Y HN -0.195 nan 8.280 nan 0.000 0.523 105 P HA -0.004 nan 4.420 nan 0.000 0.261 105 P C 0.156 177.620 177.300 0.273 0.000 1.203 105 P CA 0.543 63.671 63.100 0.047 0.000 0.767 105 P CB 0.952 32.614 31.700 -0.064 0.000 0.785 106 S N 2.414 118.233 115.700 0.197 0.000 2.382 106 S HA -0.157 4.312 4.470 -0.001 0.000 0.228 106 S C 1.435 176.165 174.600 0.217 0.000 1.027 106 S CA 1.639 59.954 58.200 0.191 0.000 0.991 106 S CB -0.483 62.763 63.200 0.076 0.000 0.823 106 S HN 0.644 nan 8.310 nan 0.000 0.469 107 D N 1.610 122.107 120.400 0.162 0.000 2.149 107 D HA -0.123 4.516 4.640 -0.001 0.000 0.201 107 D C 1.357 177.772 176.300 0.192 0.000 0.972 107 D CA 1.114 55.201 54.000 0.144 0.000 0.835 107 D CB -0.774 40.080 40.800 0.091 0.000 0.966 107 D HN 0.385 nan 8.370 nan 0.000 0.476 108 D N -0.857 119.683 120.400 0.234 0.000 2.144 108 D HA -0.156 4.484 4.640 -0.001 0.000 0.200 108 D C 1.750 178.275 176.300 0.375 0.000 0.978 108 D CA 0.585 54.761 54.000 0.293 0.000 0.833 108 D CB -0.344 40.609 40.800 0.256 0.000 0.961 108 D HN 0.162 nan 8.370 nan 0.000 0.470 109 F N 0.843 120.983 119.950 0.316 0.000 2.095 109 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 109 F C 2.174 178.013 175.800 0.065 0.000 1.104 109 F CA 1.791 59.871 58.000 0.133 0.000 1.232 109 F CB -0.357 38.663 39.000 0.034 0.000 0.987 109 F HN 0.037 nan 8.300 nan 0.000 0.475 110 A N 0.298 123.321 122.820 0.338 0.000 1.930 110 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 110 A C 2.306 179.945 177.584 0.092 0.000 1.175 110 A CA 1.599 53.753 52.037 0.196 0.000 0.627 110 A CB -0.851 18.250 19.000 0.168 0.000 0.815 110 A HN 0.490 nan 8.150 nan 0.000 0.443 111 R N -0.265 120.305 120.500 0.117 0.000 2.081 111 R HA -0.102 4.238 4.340 -0.001 0.000 0.235 111 R C 1.870 178.242 176.300 0.119 0.000 1.131 111 R CA 1.824 57.983 56.100 0.099 0.000 0.960 111 R CB -0.466 29.895 30.300 0.102 0.000 0.856 111 R HN 0.271 nan 8.270 nan 0.000 0.436 112 V N 1.533 121.528 119.914 0.134 0.000 2.332 112 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 112 V C 2.410 178.453 176.094 -0.085 0.000 1.055 112 V CA 1.783 64.118 62.300 0.058 0.000 1.038 112 V CB -0.383 31.365 31.823 -0.126 0.000 0.651 112 V HN 0.367 nan 8.190 nan 0.000 0.450 113 L N -0.575 120.548 121.223 -0.165 0.000 2.093 113 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 113 L C 2.609 179.427 176.870 -0.086 0.000 1.085 113 L CA 1.841 56.583 54.840 -0.163 0.000 0.755 113 L CB -0.945 41.024 42.059 -0.150 0.000 0.904 113 L HN 0.364 nan 8.230 nan 0.000 0.435 114 T N 0.181 114.712 114.554 -0.037 0.000 2.746 114 T HA -0.120 4.230 4.350 -0.001 0.000 0.267 114 T C 1.890 176.573 174.700 -0.028 0.000 1.039 114 T CA 1.311 63.396 62.100 -0.025 0.000 1.142 114 T CB -0.088 68.786 68.868 0.011 0.000 0.866 114 T HN 0.189 nan 8.240 nan 0.000 0.444 115 I N 1.165 121.735 120.570 0.000 0.000 2.235 115 I HA -0.076 4.094 4.170 -0.001 0.000 0.241 115 I C 2.231 178.336 176.117 -0.020 0.000 1.085 115 I CA 0.848 62.154 61.300 0.010 0.000 1.378 115 I CB -0.252 37.788 38.000 0.066 0.000 1.076 115 I HN 0.093 nan 8.210 nan 0.000 0.415 116 N N 0.117 118.794 118.700 -0.037 0.000 2.331 116 N HA -0.067 4.672 4.740 -0.001 0.000 0.180 116 N C 1.523 176.967 175.510 -0.109 0.000 1.019 116 N CA 1.036 54.034 53.050 -0.087 0.000 0.881 116 N CB 0.069 38.464 38.487 -0.152 0.000 0.972 116 N HN 0.206 nan 8.380 nan 0.000 0.435 117 V N -0.812 119.038 119.914 -0.107 0.000 2.870 117 V HA 0.038 4.158 4.120 -0.001 0.000 0.232 117 V C 1.960 178.010 176.094 -0.073 0.000 1.161 117 V CA 1.032 63.274 62.300 -0.098 0.000 1.204 117 V CB -0.769 30.981 31.823 -0.121 0.000 1.003 117 V HN 0.093 nan 8.190 nan 0.000 0.499 118 T N 1.097 115.584 114.554 -0.111 0.000 2.746 118 T HA -0.100 4.250 4.350 -0.001 0.000 0.267 118 T C 1.893 176.396 174.700 -0.328 0.000 1.039 118 T CA 1.787 63.779 62.100 -0.180 0.000 1.142 118 T CB -0.650 68.102 68.868 -0.194 0.000 0.866 118 T HN 0.588 nan 8.240 nan 0.000 0.444 119 G N 1.165 109.844 108.800 -0.203 0.000 2.418 119 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.217 119 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.217 119 G C 1.850 176.708 174.900 -0.071 0.000 1.158 119 G CA 0.842 45.869 45.100 -0.122 0.000 0.771 119 G HN 0.579 nan 8.290 nan 0.000 0.545 120 A N 0.361 123.148 122.820 -0.056 0.000 1.933 120 A HA 0.044 4.364 4.320 -0.001 0.000 0.218 120 A C 2.152 179.727 177.584 -0.016 0.000 1.175 120 A CA 1.652 53.663 52.037 -0.042 0.000 0.628 120 A CB -0.512 18.460 19.000 -0.047 0.000 0.814 120 A HN 0.472 nan 8.150 nan 0.000 0.444 121 F N 0.385 120.260 119.950 -0.126 0.000 2.146 121 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 121 F C 2.146 177.940 175.800 -0.010 0.000 1.096 121 F CA 1.980 59.926 58.000 -0.089 0.000 1.275 121 F CB -0.729 38.196 39.000 -0.125 0.000 1.008 121 F HN 0.434 nan 8.300 nan 0.000 0.480 122 H N -0.891 118.011 119.070 -0.281 0.000 2.319 122 H HA -0.183 4.373 4.556 -0.001 0.000 0.297 122 H C 2.360 177.489 175.328 -0.331 0.000 1.097 122 H CA 1.668 57.502 56.048 -0.356 0.000 1.285 122 H CB -0.372 29.325 29.762 -0.109 0.000 1.368 122 H HN 0.202 nan 8.280 nan 0.000 0.495 123 V N 0.830 120.698 119.914 -0.077 0.000 2.261 123 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 123 V C 2.463 178.469 176.094 -0.146 0.000 1.047 123 V CA 1.658 63.898 62.300 -0.100 0.000 1.015 123 V CB -0.579 31.202 31.823 -0.071 0.000 0.642 123 V HN 0.275 nan 8.190 nan 0.000 0.446 124 L N 0.498 121.624 121.223 -0.161 0.000 2.042 124 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 124 L C 2.414 179.168 176.870 -0.193 0.000 1.076 124 L CA 2.361 57.118 54.840 -0.138 0.000 0.749 124 L CB -0.802 41.209 42.059 -0.081 0.000 0.893 124 L HN 0.297 nan 8.230 nan 0.000 0.432 125 K N -0.578 119.600 120.400 -0.370 0.000 2.002 125 K HA -0.176 4.144 4.320 -0.001 0.000 0.209 125 K C 2.028 178.499 176.600 -0.214 0.000 1.048 125 K CA 1.516 57.592 56.287 -0.352 0.000 0.930 125 K CB -0.370 31.740 32.500 -0.649 0.000 0.714 125 K HN 0.451 nan 8.250 nan 0.000 0.438 126 A N 0.717 123.411 122.820 -0.209 0.000 1.908 126 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 126 A C 2.267 179.780 177.584 -0.117 0.000 1.181 126 A CA 1.802 53.752 52.037 -0.144 0.000 0.627 126 A CB -0.687 18.233 19.000 -0.133 0.000 0.818 126 A HN 0.212 nan 8.150 nan 0.000 0.445 127 V N 0.926 120.772 119.914 -0.114 0.000 2.427 127 V HA -0.221 3.899 4.120 -0.001 0.000 0.248 127 V C 2.989 179.037 176.094 -0.077 0.000 1.051 127 V CA 2.261 64.507 62.300 -0.089 0.000 1.048 127 V CB -0.868 30.907 31.823 -0.079 0.000 0.666 127 V HN 0.830 nan 8.190 nan 0.000 0.456 128 S N 0.571 116.222 115.700 -0.082 0.000 2.399 128 S HA -0.248 4.222 4.470 -0.001 0.000 0.231 128 S C 2.053 176.600 174.600 -0.087 0.000 1.022 128 S CA 1.385 59.545 58.200 -0.067 0.000 0.983 128 S CB -0.500 62.669 63.200 -0.053 0.000 0.803 128 S HN 0.585 nan 8.310 nan 0.000 0.480 129 R N 0.688 121.129 120.500 -0.098 0.000 2.081 129 R HA -0.080 4.259 4.340 -0.001 0.000 0.235 129 R C 2.712 178.954 176.300 -0.096 0.000 1.131 129 R CA 1.627 57.662 56.100 -0.108 0.000 0.960 129 R CB -0.438 29.804 30.300 -0.095 0.000 0.856 129 R HN 0.486 nan 8.270 nan 0.000 0.436 130 Q N 0.926 120.681 119.800 -0.076 0.000 2.079 130 Q HA -0.079 4.260 4.340 -0.001 0.000 0.200 130 Q C 1.916 177.890 176.000 -0.042 0.000 0.974 130 Q CA 1.752 57.521 55.803 -0.057 0.000 0.840 130 Q CB -0.082 28.624 28.738 -0.053 0.000 0.898 130 Q HN 0.284 nan 8.270 nan 0.000 0.430 131 M N -0.783 118.794 119.600 -0.039 0.000 2.229 131 M HA -0.079 4.401 4.480 -0.001 0.000 0.264 131 M C 1.902 178.193 176.300 -0.016 0.000 1.063 131 M CA 1.093 56.389 55.300 -0.006 0.000 1.114 131 M CB -0.152 32.444 32.600 -0.006 0.000 1.387 131 M HN 0.219 nan 8.290 nan 0.000 0.420 132 I N -0.395 120.121 120.570 -0.090 0.000 2.353 132 I HA -0.214 3.956 4.170 -0.001 0.000 0.248 132 I C 2.084 178.131 176.117 -0.117 0.000 1.119 132 I CA 1.151 62.339 61.300 -0.187 0.000 1.417 132 I CB -0.371 37.372 38.000 -0.428 0.000 1.078 132 I HN 0.260 nan 8.210 nan 0.000 0.421 133 T N 0.110 114.614 114.554 -0.084 0.000 2.962 133 T HA -0.184 4.166 4.350 -0.001 0.000 0.270 133 T C 1.703 176.398 174.700 -0.009 0.000 1.088 133 T CA 1.141 63.211 62.100 -0.050 0.000 1.127 133 T CB -0.163 68.679 68.868 -0.044 0.000 0.883 133 T HN 0.449 nan 8.240 nan 0.000 0.493 134 Q N 0.495 120.303 119.800 0.014 0.000 2.398 134 Q HA 0.181 4.521 4.340 -0.001 0.000 0.204 134 Q C 0.571 176.632 176.000 0.102 0.000 0.932 134 Q CA -0.160 55.675 55.803 0.054 0.000 0.916 134 Q CB 0.023 28.809 28.738 0.080 0.000 1.024 134 Q HN 0.371 nan 8.270 nan 0.000 0.504 135 N N 0.000 118.763 118.700 0.105 0.000 2.725 135 N HA -0.257 4.483 4.740 -0.001 0.000 0.251 135 N C -1.763 173.880 175.510 0.222 0.000 1.031 135 N CA 0.609 53.752 53.050 0.156 0.000 0.720 135 N CB -0.960 37.614 38.487 0.143 0.000 0.930 135 N HN 0.457 nan 8.380 nan 0.000 0.543 136 Y N -1.515 118.811 120.300 0.044 0.000 2.409 136 Y HA 0.537 5.087 4.550 0.000 0.000 0.321 136 Y C -0.302 175.616 175.900 0.029 0.000 1.209 136 Y CA 0.005 58.127 58.100 0.036 0.000 1.086 136 Y CB 1.146 39.614 38.460 0.014 0.000 1.320 136 Y HN 0.236 nan 8.280 nan 0.000 0.440 137 G N 5.073 113.548 108.800 -0.542 0.000 2.556 137 G HA2 0.603 4.562 3.960 -0.001 0.000 0.294 137 G HA3 0.603 4.562 3.960 -0.001 0.000 0.294 137 G C -2.432 172.288 174.900 -0.300 0.000 1.516 137 G CA -1.240 43.700 45.100 -0.267 0.000 0.824 137 G HN 0.468 nan 8.290 nan 0.000 0.535 138 R N 0.691 121.136 120.500 -0.091 0.000 2.574 138 R HA 0.602 4.942 4.340 -0.001 0.000 0.288 138 R C -1.183 175.079 176.300 -0.063 0.000 1.004 138 R CA -0.696 55.331 56.100 -0.123 0.000 0.895 138 R CB 2.267 32.455 30.300 -0.187 0.000 1.191 138 R HN 0.508 nan 8.270 nan 0.000 0.444 139 I N 1.844 122.365 120.570 -0.082 0.000 2.582 139 I HA 0.459 4.629 4.170 -0.001 0.000 0.292 139 I C -0.560 175.539 176.117 -0.030 0.000 1.066 139 I CA -1.221 60.059 61.300 -0.034 0.000 1.053 139 I CB 2.697 40.683 38.000 -0.022 0.000 1.241 139 I HN 0.116 nan 8.210 nan 0.000 0.421 140 V N 5.250 125.188 119.914 0.041 0.000 2.483 140 V HA 0.423 4.542 4.120 -0.001 0.000 0.297 140 V C -0.537 175.657 176.094 0.167 0.000 1.027 140 V CA -0.774 61.583 62.300 0.095 0.000 0.855 140 V CB 1.906 33.800 31.823 0.119 0.000 0.995 140 V HN 0.636 nan 8.190 nan 0.000 0.424 141 N N 1.987 120.740 118.700 0.087 0.000 2.443 141 N HA 0.431 5.170 4.740 -0.001 0.000 0.295 141 N C -0.246 175.299 175.510 0.057 0.000 1.076 141 N CA -0.385 52.684 53.050 0.032 0.000 0.919 141 N CB 1.971 40.454 38.487 -0.007 0.000 1.176 141 N HN 0.567 nan 8.380 nan 0.000 0.487 142 T N 1.270 115.817 114.554 -0.011 0.000 2.747 142 T HA 0.463 4.813 4.350 -0.001 0.000 0.301 142 T C 0.732 175.419 174.700 -0.022 0.000 0.952 142 T CA -0.466 61.649 62.100 0.025 0.000 0.983 142 T CB 0.753 69.596 68.868 -0.043 0.000 0.930 142 T HN 0.557 nan 8.240 nan 0.000 0.494 143 A N 3.286 126.102 122.820 -0.007 0.000 3.748 143 A HA 0.931 5.251 4.320 -0.001 0.000 0.180 143 A C 0.602 178.165 177.584 -0.034 0.000 1.758 143 A CA -0.363 51.639 52.037 -0.059 0.000 1.736 143 A CB 0.256 19.225 19.000 -0.051 0.000 1.559 143 A HN 0.833 nan 8.150 nan 0.000 0.575 144 S N -3.428 112.257 115.700 -0.025 0.000 2.683 144 S HA 0.273 4.743 4.470 -0.001 0.000 0.278 144 S C 0.140 174.745 174.600 0.009 0.000 1.059 144 S CA -0.264 57.956 58.200 0.033 0.000 0.847 144 S CB 0.199 63.476 63.200 0.129 0.000 1.078 144 S HN 0.395 nan 8.310 nan 0.000 0.456 145 M N 2.205 121.812 119.600 0.010 0.000 2.358 145 M HA 0.025 4.505 4.480 -0.001 0.000 0.264 145 M C 2.203 178.495 176.300 -0.013 0.000 1.064 145 M CA 1.926 57.215 55.300 -0.017 0.000 1.093 145 M CB -1.981 30.588 32.600 -0.052 0.000 1.401 145 M HN 0.823 nan 8.290 nan 0.000 0.440 146 A N -0.220 122.618 122.820 0.029 0.000 2.067 146 A HA 0.065 4.384 4.320 -0.001 0.000 0.219 146 A C 2.360 179.930 177.584 -0.024 0.000 1.158 146 A CA 1.675 53.739 52.037 0.045 0.000 0.661 146 A CB -1.064 18.064 19.000 0.214 0.000 0.801 146 A HN 0.515 nan 8.150 nan 0.000 0.452 147 G N -1.134 107.628 108.800 -0.063 0.000 2.494 147 G HA2 0.095 4.054 3.960 -0.001 0.000 0.216 147 G HA3 0.095 4.054 3.960 -0.001 0.000 0.216 147 G C 1.324 176.187 174.900 -0.061 0.000 1.140 147 G CA 0.945 45.987 45.100 -0.096 0.000 0.801 147 G HN 0.274 nan 8.290 nan 0.000 0.536 148 V N -0.323 119.566 119.914 -0.042 0.000 2.548 148 V HA 0.146 4.266 4.120 -0.001 0.000 0.249 148 V C 0.930 177.007 176.094 -0.027 0.000 1.055 148 V CA 1.440 63.722 62.300 -0.031 0.000 1.065 148 V CB -0.158 31.652 31.823 -0.021 0.000 0.681 148 V HN 0.328 nan 8.190 nan 0.000 0.462 149 K N -0.060 120.324 120.400 -0.027 0.000 2.588 149 K HA 0.466 4.785 4.320 -0.001 0.000 0.250 149 K C -0.095 176.489 176.600 -0.026 0.000 0.972 149 K CA -0.312 55.961 56.287 -0.025 0.000 0.821 149 K CB 1.488 33.977 32.500 -0.017 0.000 1.249 149 K HN 0.216 nan 8.250 nan 0.000 0.442 150 G N 4.619 113.401 108.800 -0.032 0.000 2.225 150 G HA2 0.189 4.148 3.960 -0.001 0.000 0.245 150 G HA3 0.189 4.148 3.960 -0.001 0.000 0.245 150 G C -2.331 172.550 174.900 -0.032 0.000 1.249 150 G CA -0.455 44.626 45.100 -0.032 0.000 0.919 150 G HN 0.393 nan 8.290 nan 0.000 0.486 151 P HA 0.374 nan 4.420 nan 0.000 0.283 151 P C -2.387 174.897 177.300 -0.027 0.000 1.278 151 P CA -1.841 61.254 63.100 -0.007 0.000 0.834 151 P CB 0.757 32.497 31.700 0.067 0.000 1.150 152 P HA 0.016 nan 4.420 nan 0.000 0.271 152 P C -0.211 177.165 177.300 0.127 0.000 1.216 152 P CA 0.251 63.299 63.100 -0.086 0.000 0.776 152 P CB 0.140 31.631 31.700 -0.349 0.000 0.881 153 N N 0.576 119.368 118.700 0.153 0.000 2.778 153 N HA -0.176 4.564 4.740 -0.001 0.000 0.249 153 N C 0.031 175.636 175.510 0.158 0.000 1.069 153 N CA 1.166 54.346 53.050 0.216 0.000 0.831 153 N CB -1.650 37.018 38.487 0.302 0.000 1.142 153 N HN 0.609 nan 8.380 nan 0.000 0.573 154 M N -0.770 118.868 119.600 0.063 0.000 2.963 154 M HA 0.349 4.829 4.480 -0.001 0.000 0.350 154 M C 1.503 177.754 176.300 -0.082 0.000 1.253 154 M CA -0.095 55.173 55.300 -0.053 0.000 0.856 154 M CB 0.789 33.338 32.600 -0.086 0.000 1.356 154 M HN 0.159 nan 8.290 nan 0.000 0.510 155 A N 0.921 123.677 122.820 -0.106 0.000 1.896 155 A HA -0.207 4.113 4.320 -0.001 0.000 0.220 155 A C 2.285 179.695 177.584 -0.289 0.000 1.206 155 A CA 2.731 54.667 52.037 -0.168 0.000 0.647 155 A CB -0.538 18.367 19.000 -0.159 0.000 0.828 155 A HN 0.634 nan 8.150 nan 0.000 0.455 156 A N -2.423 120.004 122.820 -0.656 0.000 1.898 156 A HA 0.026 4.346 4.320 -0.001 0.000 0.214 156 A C 2.163 179.442 177.584 -0.509 0.000 1.183 156 A CA 1.508 53.008 52.037 -0.896 0.000 0.622 156 A CB -0.716 17.657 19.000 -1.045 0.000 0.824 156 A HN 0.716 nan 8.150 nan 0.000 0.444 157 Y N 0.832 120.875 120.300 -0.428 0.000 2.200 157 Y HA -0.023 4.527 4.550 -0.001 0.000 0.290 157 Y C 2.438 178.184 175.900 -0.256 0.000 1.137 157 Y CA 1.426 59.323 58.100 -0.337 0.000 1.163 157 Y CB -0.619 37.632 38.460 -0.347 0.000 0.988 157 Y HN 0.246 nan 8.280 nan 0.000 0.518 158 G N -1.463 107.267 108.800 -0.116 0.000 2.421 158 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.216 158 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.216 158 G C 1.746 176.521 174.900 -0.208 0.000 1.171 158 G CA 1.383 46.403 45.100 -0.133 0.000 0.775 158 G HN 0.416 nan 8.290 nan 0.000 0.543 159 T N 1.074 115.497 114.554 -0.217 0.000 2.720 159 T HA -0.200 4.150 4.350 -0.001 0.000 0.268 159 T C 2.863 177.416 174.700 -0.245 0.000 1.037 159 T CA 2.496 64.479 62.100 -0.195 0.000 1.144 159 T CB -0.472 68.291 68.868 -0.176 0.000 0.864 159 T HN 0.498 nan 8.240 nan 0.000 0.444 160 S N 0.653 116.145 115.700 -0.347 0.000 2.382 160 S HA -0.070 4.399 4.470 -0.001 0.000 0.228 160 S C 2.007 176.411 174.600 -0.327 0.000 1.027 160 S CA 0.780 58.777 58.200 -0.339 0.000 0.991 160 S CB -0.284 62.679 63.200 -0.394 0.000 0.823 160 S HN 0.372 nan 8.310 nan 0.000 0.469 161 K N 1.112 121.266 120.400 -0.410 0.000 2.243 161 K HA 0.194 4.514 4.320 -0.001 0.000 0.201 161 K C 2.299 178.779 176.600 -0.200 0.000 1.051 161 K CA 0.973 57.062 56.287 -0.331 0.000 0.970 161 K CB -1.062 31.188 32.500 -0.417 0.000 0.755 161 K HN 0.538 nan 8.250 nan 0.000 0.465 162 G N 1.204 109.898 108.800 -0.177 0.000 2.421 162 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.217 162 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.217 162 G C 1.663 176.499 174.900 -0.107 0.000 1.143 162 G CA 0.859 45.888 45.100 -0.118 0.000 0.784 162 G HN 0.326 nan 8.290 nan 0.000 0.541 163 A N 1.067 123.811 122.820 -0.127 0.000 1.898 163 A HA 0.073 4.393 4.320 -0.001 0.000 0.216 163 A C 2.303 179.830 177.584 -0.095 0.000 1.181 163 A CA 1.040 53.013 52.037 -0.108 0.000 0.620 163 A CB -0.261 18.665 19.000 -0.122 0.000 0.819 163 A HN 0.266 nan 8.150 nan 0.000 0.442 164 I N 0.069 120.572 120.570 -0.112 0.000 2.286 164 I HA -0.236 3.934 4.170 -0.001 0.000 0.248 164 I C 2.369 178.447 176.117 -0.065 0.000 1.115 164 I CA 1.372 62.619 61.300 -0.087 0.000 1.392 164 I CB -1.004 36.930 38.000 -0.109 0.000 1.065 164 I HN 0.324 nan 8.210 nan 0.000 0.418 165 I N 0.750 121.278 120.570 -0.070 0.000 2.226 165 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 165 I C 2.721 178.812 176.117 -0.044 0.000 1.100 165 I CA 1.287 62.556 61.300 -0.051 0.000 1.374 165 I CB -0.381 37.588 38.000 -0.052 0.000 1.057 165 I HN 0.114 nan 8.210 nan 0.000 0.413 166 A N 0.590 123.381 122.820 -0.050 0.000 1.898 166 A HA -0.197 4.123 4.320 -0.001 0.000 0.216 166 A C 2.232 179.794 177.584 -0.036 0.000 1.181 166 A CA 1.364 53.375 52.037 -0.043 0.000 0.620 166 A CB -0.758 18.213 19.000 -0.049 0.000 0.819 166 A HN 0.372 nan 8.150 nan 0.000 0.442 167 L N -0.140 121.061 121.223 -0.036 0.000 2.083 167 L HA -0.102 4.238 4.340 -0.001 0.000 0.209 167 L C 2.376 179.244 176.870 -0.004 0.000 1.083 167 L CA 2.740 57.571 54.840 -0.015 0.000 0.752 167 L CB -1.073 40.983 42.059 -0.004 0.000 0.899 167 L HN 0.356 nan 8.230 nan 0.000 0.433 168 T N -0.489 114.056 114.554 -0.015 0.000 2.746 168 T HA -0.172 4.178 4.350 -0.001 0.000 0.267 168 T C 1.667 176.355 174.700 -0.020 0.000 1.039 168 T CA 1.762 63.853 62.100 -0.015 0.000 1.142 168 T CB -0.167 68.688 68.868 -0.021 0.000 0.866 168 T HN 0.487 nan 8.240 nan 0.000 0.444 169 E N 0.505 120.690 120.200 -0.025 0.000 2.047 169 E HA -0.085 4.265 4.350 -0.001 0.000 0.191 169 E C 2.507 179.093 176.600 -0.023 0.000 0.987 169 E CA 1.342 57.724 56.400 -0.030 0.000 0.799 169 E CB -0.244 29.437 29.700 -0.032 0.000 0.752 169 E HN 0.318 nan 8.360 nan 0.000 0.449 170 T N 0.861 115.406 114.554 -0.016 0.000 2.708 170 T HA -0.179 4.171 4.350 -0.001 0.000 0.266 170 T C 1.997 176.701 174.700 0.007 0.000 1.037 170 T CA 1.338 63.434 62.100 -0.006 0.000 1.146 170 T CB -0.278 68.588 68.868 -0.004 0.000 0.865 170 T HN 0.261 nan 8.240 nan 0.000 0.435 171 A N 1.174 124.003 122.820 0.016 0.000 1.972 171 A HA 0.175 4.495 4.320 -0.001 0.000 0.219 171 A C 2.580 180.170 177.584 0.010 0.000 1.169 171 A CA 1.767 53.821 52.037 0.027 0.000 0.635 171 A CB -0.923 18.096 19.000 0.032 0.000 0.810 171 A HN 0.510 nan 8.150 nan 0.000 0.446 172 A N -0.070 122.743 122.820 -0.012 0.000 1.873 172 A HA -0.007 4.313 4.320 -0.001 0.000 0.215 172 A C 2.152 179.716 177.584 -0.033 0.000 1.186 172 A CA 1.418 53.436 52.037 -0.031 0.000 0.616 172 A CB -0.556 18.414 19.000 -0.050 0.000 0.823 172 A HN 0.468 nan 8.150 nan 0.000 0.442 173 L N -0.522 120.683 121.223 -0.029 0.000 2.027 173 L HA -0.181 4.159 4.340 -0.001 0.000 0.206 173 L C 2.107 178.966 176.870 -0.019 0.000 1.074 173 L CA 1.511 56.331 54.840 -0.033 0.000 0.745 173 L CB -0.848 41.195 42.059 -0.027 0.000 0.898 173 L HN 0.278 nan 8.230 nan 0.000 0.433 174 D N 0.325 120.731 120.400 0.011 0.000 2.144 174 D HA -0.131 4.508 4.640 -0.001 0.000 0.199 174 D C 2.154 178.509 176.300 0.092 0.000 0.984 174 D CA 1.327 55.358 54.000 0.050 0.000 0.834 174 D CB -0.035 40.809 40.800 0.073 0.000 0.955 174 D HN 0.311 nan 8.370 nan 0.000 0.465 175 L N -0.168 121.104 121.223 0.081 0.000 2.585 175 L HA 0.290 4.629 4.340 -0.001 0.000 0.226 175 L C 2.194 179.091 176.870 0.045 0.000 1.113 175 L CA 0.009 54.944 54.840 0.159 0.000 0.876 175 L CB -0.015 42.114 42.059 0.118 0.000 1.072 175 L HN -0.104 nan 8.230 nan 0.000 0.468 176 A N 1.418 124.207 122.820 -0.051 0.000 1.940 176 A HA -0.111 4.209 4.320 -0.001 0.000 0.219 176 A C -0.117 177.360 177.584 -0.178 0.000 1.176 176 A CA 1.530 53.511 52.037 -0.094 0.000 0.631 176 A CB -1.557 17.388 19.000 -0.092 0.000 0.814 176 A HN 0.274 nan 8.150 nan 0.000 0.446 177 P HA -0.097 nan 4.420 nan 0.000 0.228 177 P C -0.034 176.917 177.300 -0.581 0.000 1.151 177 P CA 0.913 63.685 63.100 -0.547 0.000 0.770 177 P CB -0.162 31.045 31.700 -0.822 0.000 0.786 178 Y N -2.063 118.234 120.300 -0.005 0.000 2.681 178 Y HA 0.285 4.835 4.550 -0.001 0.000 0.267 178 Y C 0.633 176.529 175.900 -0.006 0.000 1.166 178 Y CA -0.746 57.354 58.100 0.000 0.000 1.209 178 Y CB -0.710 37.748 38.460 -0.003 0.000 1.161 178 Y HN -0.138 nan 8.280 nan 0.000 0.534 179 N N 1.554 120.283 118.700 0.049 0.000 2.738 179 N HA -0.217 4.522 4.740 -0.001 0.000 0.249 179 N C -1.327 174.145 175.510 -0.064 0.000 1.047 179 N CA 0.477 53.534 53.050 0.012 0.000 0.707 179 N CB -1.358 37.169 38.487 0.066 0.000 0.937 179 N HN 0.532 nan 8.380 nan 0.000 0.545 180 I N 0.495 121.038 120.570 -0.045 0.000 2.545 180 I HA 0.456 4.626 4.170 -0.001 0.000 0.292 180 I C 0.398 176.463 176.117 -0.087 0.000 1.040 180 I CA -0.802 60.446 61.300 -0.086 0.000 1.068 180 I CB 1.929 39.930 38.000 0.001 0.000 1.251 180 I HN 0.035 nan 8.210 nan 0.000 0.424 181 R N 4.256 124.684 120.500 -0.120 0.000 2.740 181 R HA 0.832 5.172 4.340 -0.001 0.000 0.282 181 R C -1.549 174.695 176.300 -0.093 0.000 0.969 181 R CA -0.951 55.085 56.100 -0.106 0.000 0.918 181 R CB 2.853 33.077 30.300 -0.128 0.000 1.175 181 R HN 0.296 nan 8.270 nan 0.000 0.464 182 V N 2.431 122.300 119.914 -0.076 0.000 2.569 182 V HA 0.456 4.576 4.120 -0.001 0.000 0.301 182 V C -0.605 175.456 176.094 -0.055 0.000 1.044 182 V CA -0.931 61.336 62.300 -0.056 0.000 0.874 182 V CB 1.771 33.574 31.823 -0.033 0.000 1.002 182 V HN 0.775 nan 8.190 nan 0.000 0.424 183 N N 1.752 120.423 118.700 -0.048 0.000 2.697 183 N HA 0.889 5.629 4.740 -0.001 0.000 0.272 183 N C -0.835 174.672 175.510 -0.005 0.000 1.381 183 N CA -0.423 52.606 53.050 -0.035 0.000 0.797 183 N CB 2.752 41.208 38.487 -0.051 0.000 1.523 183 N HN 0.822 nan 8.380 nan 0.000 0.518 184 A N 0.311 123.136 122.820 0.008 0.000 2.515 184 A HA 0.799 5.119 4.320 -0.001 0.000 0.296 184 A C -0.802 176.810 177.584 0.047 0.000 1.094 184 A CA -0.663 51.392 52.037 0.030 0.000 0.718 184 A CB 0.984 19.988 19.000 0.008 0.000 1.307 184 A HN 0.620 nan 8.150 nan 0.000 0.408 185 I N -1.770 118.845 120.570 0.074 0.000 2.603 185 I HA 0.784 4.954 4.170 -0.001 0.000 0.300 185 I C -0.398 175.756 176.117 0.061 0.000 1.017 185 I CA -0.541 60.804 61.300 0.076 0.000 1.098 185 I CB 2.492 40.556 38.000 0.106 0.000 1.279 185 I HN 0.235 nan 8.210 nan 0.000 0.437 186 S N 5.056 120.784 115.700 0.046 0.000 2.259 186 S HA 0.443 4.913 4.470 -0.001 0.000 0.181 186 S C -2.503 172.120 174.600 0.039 0.000 1.589 186 S CA -0.958 57.263 58.200 0.034 0.000 1.234 186 S CB 0.642 63.849 63.200 0.011 0.000 1.119 186 S HN 0.510 nan 8.310 nan 0.000 0.458 187 P HA 0.192 nan 4.420 nan 0.000 0.267 187 P C 0.670 177.989 177.300 0.031 0.000 1.200 187 P CA 0.249 63.384 63.100 0.058 0.000 0.772 187 P CB 0.631 32.381 31.700 0.083 0.000 0.855 188 G N 1.161 109.973 108.800 0.019 0.000 3.227 188 G HA2 0.234 4.194 3.960 -0.001 0.000 0.171 188 G HA3 0.234 4.194 3.960 -0.001 0.000 0.171 188 G C -0.893 173.994 174.900 -0.022 0.000 1.463 188 G CA -0.360 44.704 45.100 -0.060 0.000 1.016 188 G HN 0.400 nan 8.290 nan 0.000 0.594 189 Y N 0.634 121.030 120.300 0.160 0.000 2.402 189 Y HA 0.429 4.979 4.550 -0.001 0.000 0.333 189 Y C 0.572 176.545 175.900 0.121 0.000 1.076 189 Y CA -0.226 58.006 58.100 0.220 0.000 1.299 189 Y CB 1.019 39.678 38.460 0.332 0.000 1.197 189 Y HN -0.078 nan 8.280 nan 0.000 0.517 190 M N 3.061 122.792 119.600 0.218 0.000 2.395 190 M HA 0.606 5.086 4.480 -0.001 0.000 0.307 190 M C -0.014 176.074 176.300 -0.353 0.000 1.091 190 M CA -0.632 54.660 55.300 -0.012 0.000 0.919 190 M CB 1.722 34.339 32.600 0.028 0.000 1.662 190 M HN 0.794 nan 8.290 nan 0.000 0.440 191 G N 3.062 111.334 108.800 -0.880 0.000 2.645 191 G HA2 0.843 4.802 3.960 -0.001 0.000 0.292 191 G HA3 0.843 4.802 3.960 -0.001 0.000 0.292 191 G C -3.312 170.907 174.900 -1.135 0.000 1.415 191 G CA -0.676 43.467 45.100 -1.596 0.000 0.785 191 G HN 0.397 nan 8.290 nan 0.000 0.483 192 P HA 0.702 nan 4.420 nan 0.000 0.328 192 P C 0.411 177.615 177.300 -0.159 0.000 1.305 192 P CA 0.586 63.322 63.100 -0.608 0.000 0.745 192 P CB 1.591 33.192 31.700 -0.166 0.000 1.462 193 G N -1.955 106.895 108.800 0.083 0.000 2.408 193 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.682 193 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.682 193 G C 0.064 175.137 174.900 0.287 0.000 1.303 193 G CA -0.233 44.957 45.100 0.149 0.000 0.966 193 G HN 0.439 nan 8.290 nan 0.000 0.560 194 F N -0.071 119.912 119.950 0.056 0.000 2.134 194 F HA -0.039 4.488 4.527 -0.001 0.000 0.299 194 F C 2.820 178.643 175.800 0.038 0.000 1.097 194 F CA 2.221 60.245 58.000 0.041 0.000 1.264 194 F CB 0.050 39.069 39.000 0.030 0.000 1.001 194 F HN 0.462 nan 8.300 nan 0.000 0.479 195 M N 0.575 120.192 119.600 0.028 0.000 2.099 195 M HA -0.257 4.223 4.480 -0.001 0.000 0.262 195 M C 2.109 178.397 176.300 -0.020 0.000 1.067 195 M CA 1.981 57.206 55.300 -0.124 0.000 1.124 195 M CB -0.951 31.631 32.600 -0.030 0.000 1.353 195 M HN 0.497 nan 8.290 nan 0.000 0.410 196 W N 1.046 122.283 121.300 -0.106 0.000 2.333 196 W HA -0.250 4.409 4.660 -0.001 0.000 0.316 196 W C 1.555 178.013 176.519 -0.103 0.000 1.215 196 W CA 2.088 59.359 57.345 -0.123 0.000 1.278 196 W CB -0.549 28.786 29.460 -0.207 0.000 1.154 196 W HN 0.267 nan 8.180 nan 0.000 0.486 197 E N -0.061 120.134 120.200 -0.008 0.000 2.118 197 E HA -0.293 4.057 4.350 -0.001 0.000 0.195 197 E C 2.329 178.809 176.600 -0.200 0.000 0.992 197 E CA 1.668 57.992 56.400 -0.127 0.000 0.804 197 E CB -0.443 29.368 29.700 0.185 0.000 0.741 197 E HN 0.264 nan 8.360 nan 0.000 0.458 198 R N 0.978 121.370 120.500 -0.181 0.000 2.075 198 R HA -0.173 4.166 4.340 -0.001 0.000 0.232 198 R C 2.358 178.344 176.300 -0.524 0.000 1.126 198 R CA 1.547 57.460 56.100 -0.312 0.000 0.963 198 R CB -0.052 29.916 30.300 -0.553 0.000 0.858 198 R HN 0.168 nan 8.270 nan 0.000 0.435 199 Q N 0.149 119.619 119.800 -0.549 0.000 2.084 199 Q HA -0.120 4.220 4.340 -0.001 0.000 0.202 199 Q C 1.958 177.436 176.000 -0.870 0.000 0.978 199 Q CA 1.790 57.125 55.803 -0.780 0.000 0.844 199 Q CB 0.148 28.664 28.738 -0.369 0.000 0.898 199 Q HN 0.268 nan 8.270 nan 0.000 0.426 200 V N 1.498 120.915 119.914 -0.828 0.000 2.295 200 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 200 V C 2.274 178.030 176.094 -0.564 0.000 1.049 200 V CA 2.010 63.835 62.300 -0.792 0.000 1.024 200 V CB -0.544 30.753 31.823 -0.877 0.000 0.648 200 V HN 0.392 nan 8.190 nan 0.000 0.447 201 E N 0.153 120.081 120.200 -0.454 0.000 2.072 201 E HA -0.140 4.210 4.350 -0.001 0.000 0.191 201 E C 2.208 178.611 176.600 -0.328 0.000 0.985 201 E CA 1.154 57.370 56.400 -0.306 0.000 0.801 201 E CB -0.267 29.320 29.700 -0.188 0.000 0.750 201 E HN 0.513 nan 8.360 nan 0.000 0.452 202 L N 0.794 121.723 121.223 -0.490 0.000 2.240 202 L HA -0.104 4.235 4.340 -0.001 0.000 0.211 202 L C 2.577 179.191 176.870 -0.427 0.000 1.106 202 L CA 0.614 55.183 54.840 -0.451 0.000 0.793 202 L CB -0.292 41.448 42.059 -0.533 0.000 0.927 202 L HN 0.044 nan 8.230 nan 0.000 0.446 203 Q N 0.139 119.566 119.800 -0.622 0.000 2.079 203 Q HA -0.126 4.214 4.340 -0.001 0.000 0.200 203 Q C 2.441 178.345 176.000 -0.160 0.000 0.974 203 Q CA 1.648 57.239 55.803 -0.353 0.000 0.840 203 Q CB -0.174 28.180 28.738 -0.640 0.000 0.898 203 Q HN 0.506 nan 8.270 nan 0.000 0.430 204 A N 1.433 124.120 122.820 -0.221 0.000 1.883 204 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 204 A C 2.111 179.671 177.584 -0.041 0.000 1.186 204 A CA 1.892 53.872 52.037 -0.096 0.000 0.624 204 A CB -0.522 18.400 19.000 -0.129 0.000 0.822 204 A HN 0.304 nan 8.150 nan 0.000 0.444 205 K N -0.247 120.112 120.400 -0.068 0.000 2.211 205 K HA -0.104 4.215 4.320 -0.001 0.000 0.204 205 K C 1.669 178.276 176.600 0.011 0.000 1.047 205 K CA 1.414 57.684 56.287 -0.029 0.000 0.935 205 K CB -0.261 32.214 32.500 -0.041 0.000 0.728 205 K HN 0.264 nan 8.250 nan 0.000 0.452 206 V N 0.356 120.292 119.914 0.036 0.000 2.407 206 V HA -0.125 3.995 4.120 -0.001 0.000 0.248 206 V C 1.388 177.529 176.094 0.078 0.000 1.055 206 V CA 1.598 63.946 62.300 0.079 0.000 1.049 206 V CB -0.887 31.021 31.823 0.141 0.000 0.662 206 V HN 0.685 nan 8.190 nan 0.000 0.455 207 G N 1.397 110.245 108.800 0.080 0.000 2.225 207 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.264 207 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.264 207 G C 0.279 175.225 174.900 0.075 0.000 1.060 207 G CA 0.501 45.641 45.100 0.067 0.000 0.833 207 G HN 0.951 nan 8.290 nan 0.000 0.498 208 S N -1.196 114.579 115.700 0.125 0.000 2.645 208 S HA 0.487 4.957 4.470 -0.001 0.000 0.266 208 S C 1.533 176.140 174.600 0.013 0.000 1.258 208 S CA 0.415 58.684 58.200 0.115 0.000 0.990 208 S CB 1.249 64.608 63.200 0.265 0.000 0.967 208 S HN 0.975 nan 8.310 nan 0.000 0.556 209 Q N -0.323 119.382 119.800 -0.158 0.000 2.488 209 Q HA -0.069 4.271 4.340 -0.001 0.000 0.211 209 Q C 0.582 176.323 176.000 -0.432 0.000 0.967 209 Q CA 1.193 56.810 55.803 -0.309 0.000 0.926 209 Q CB -0.624 27.862 28.738 -0.420 0.000 0.992 209 Q HN 0.848 nan 8.270 nan 0.000 0.506 210 Y N -0.431 119.809 120.300 -0.099 0.000 2.517 210 Y HA 0.259 4.809 4.550 -0.000 0.000 0.281 210 Y C 0.016 175.496 175.900 -0.700 0.000 1.125 210 Y CA 0.082 57.969 58.100 -0.356 0.000 1.283 210 Y CB 0.532 38.791 38.460 -0.334 0.000 1.042 210 Y HN 0.010 nan 8.280 nan 0.000 0.547 211 F N -2.126 117.895 119.950 0.119 0.000 2.631 211 F HA 0.368 4.895 4.527 -0.001 0.000 0.308 211 F C 0.289 176.099 175.800 0.016 0.000 1.097 211 F CA -1.445 56.592 58.000 0.061 0.000 0.952 211 F CB 1.236 40.266 39.000 0.049 0.000 1.307 211 F HN -0.428 nan 8.300 nan 0.000 0.450 212 S N -0.213 115.607 115.700 0.201 0.000 2.617 212 S HA 0.177 4.647 4.470 -0.001 0.000 0.259 212 S C 1.100 175.751 174.600 0.084 0.000 1.301 212 S CA 0.320 58.578 58.200 0.098 0.000 0.984 212 S CB 0.799 64.039 63.200 0.067 0.000 0.954 212 S HN 0.829 nan 8.310 nan 0.000 0.572 213 T N -1.033 113.545 114.554 0.041 0.000 3.086 213 T HA 0.178 4.527 4.350 -0.001 0.000 0.250 213 T C 0.105 174.802 174.700 -0.005 0.000 1.074 213 T CA -0.069 62.041 62.100 0.017 0.000 0.988 213 T CB -0.212 68.664 68.868 0.013 0.000 0.988 213 T HN 0.535 nan 8.240 nan 0.000 0.530 214 D N 2.426 122.827 120.400 0.000 0.000 2.347 214 D HA 0.295 4.934 4.640 -0.001 0.000 0.235 214 D C -1.819 174.464 176.300 -0.028 0.000 1.149 214 D CA -2.674 51.319 54.000 -0.011 0.000 0.850 214 D CB 1.904 42.704 40.800 0.001 0.000 1.061 214 D HN -0.041 nan 8.370 nan 0.000 0.487 215 P HA -0.178 nan 4.420 nan 0.000 0.217 215 P C 0.885 178.138 177.300 -0.077 0.000 1.148 215 P CA 1.505 64.544 63.100 -0.101 0.000 0.834 215 P CB 0.323 31.963 31.700 -0.099 0.000 0.783 216 K N -0.895 119.486 120.400 -0.031 0.000 2.103 216 K HA -0.037 4.283 4.320 -0.001 0.000 0.204 216 K C 1.892 178.498 176.600 0.010 0.000 1.052 216 K CA 1.086 57.372 56.287 -0.002 0.000 0.945 216 K CB -0.647 31.859 32.500 0.010 0.000 0.722 216 K HN 0.031 nan 8.250 nan 0.000 0.443 217 V N 0.982 120.902 119.914 0.010 0.000 2.548 217 V HA -0.170 3.949 4.120 -0.001 0.000 0.249 217 V C 2.193 178.315 176.094 0.046 0.000 1.055 217 V CA 1.168 63.487 62.300 0.030 0.000 1.065 217 V CB -0.149 31.695 31.823 0.033 0.000 0.681 217 V HN 0.062 nan 8.190 nan 0.000 0.462 218 V N 0.567 120.487 119.914 0.010 0.000 2.295 218 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 218 V C 2.780 178.831 176.094 -0.071 0.000 1.049 218 V CA 2.059 64.354 62.300 -0.009 0.000 1.024 218 V CB -1.161 30.560 31.823 -0.169 0.000 0.648 218 V HN 0.550 nan 8.190 nan 0.000 0.447 219 A N -0.735 122.022 122.820 -0.104 0.000 1.917 219 A HA -0.345 3.974 4.320 -0.001 0.000 0.219 219 A C 2.167 179.829 177.584 0.129 0.000 1.182 219 A CA 2.340 54.383 52.037 0.011 0.000 0.633 219 A CB -0.543 18.556 19.000 0.165 0.000 0.819 219 A HN 0.668 nan 8.150 nan 0.000 0.448 220 Q N -1.026 118.827 119.800 0.088 0.000 2.119 220 Q HA -0.201 4.138 4.340 -0.001 0.000 0.201 220 Q C 2.308 178.360 176.000 0.085 0.000 0.972 220 Q CA 1.553 57.404 55.803 0.080 0.000 0.847 220 Q CB -0.184 28.588 28.738 0.057 0.000 0.903 220 Q HN 0.797 nan 8.270 nan 0.000 0.433 221 Q N -0.009 119.858 119.800 0.111 0.000 2.124 221 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 221 Q C 2.017 178.124 176.000 0.178 0.000 0.977 221 Q CA 1.212 57.108 55.803 0.155 0.000 0.850 221 Q CB -0.011 28.868 28.738 0.236 0.000 0.901 221 Q HN 0.417 nan 8.270 nan 0.000 0.429 222 M N -0.113 119.558 119.600 0.118 0.000 2.098 222 M HA -0.139 4.341 4.480 -0.001 0.000 0.262 222 M C 2.136 178.399 176.300 -0.061 0.000 1.072 222 M CA 1.434 56.668 55.300 -0.110 0.000 1.133 222 M CB -0.226 32.045 32.600 -0.547 0.000 1.344 222 M HN 0.181 nan 8.290 nan 0.000 0.414 223 I N 0.055 120.652 120.570 0.045 0.000 2.208 223 I HA -0.213 3.957 4.170 -0.001 0.000 0.245 223 I C 2.406 178.555 176.117 0.053 0.000 1.097 223 I CA 1.414 62.738 61.300 0.039 0.000 1.363 223 I CB -0.891 37.102 38.000 -0.011 0.000 1.051 223 I HN 0.408 nan 8.210 nan 0.000 0.413 224 G N -0.053 108.784 108.800 0.062 0.000 2.625 224 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.214 224 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.214 224 G C 1.619 176.571 174.900 0.086 0.000 1.132 224 G CA 0.905 46.042 45.100 0.062 0.000 0.782 224 G HN 0.527 nan 8.290 nan 0.000 0.538 225 S N -0.757 115.023 115.700 0.132 0.000 2.548 225 S HA 0.275 4.745 4.470 -0.001 0.000 0.215 225 S C 0.505 175.208 174.600 0.171 0.000 0.976 225 S CA -0.275 58.025 58.200 0.166 0.000 0.908 225 S CB 0.382 63.736 63.200 0.256 0.000 0.781 225 S HN -0.051 nan 8.310 nan 0.000 0.519 226 V N 3.523 123.533 119.914 0.160 0.000 2.407 226 V HA 0.325 4.445 4.120 -0.001 0.000 0.278 226 V C -1.547 174.594 176.094 0.079 0.000 1.037 226 V CA -1.759 60.625 62.300 0.141 0.000 0.900 226 V CB 1.228 33.147 31.823 0.159 0.000 0.983 226 V HN 0.115 nan 8.190 nan 0.000 0.459 227 P HA -0.138 nan 4.420 nan 0.000 0.216 227 P C 1.568 178.883 177.300 0.025 0.000 1.153 227 P CA 1.549 64.673 63.100 0.039 0.000 0.858 227 P CB 0.080 31.800 31.700 0.034 0.000 0.789 228 M N -1.968 117.646 119.600 0.024 0.000 2.686 228 M HA 0.035 4.515 4.480 -0.001 0.000 0.246 228 M C -0.096 176.199 176.300 -0.009 0.000 1.096 228 M CA 0.524 55.827 55.300 0.006 0.000 1.076 228 M CB -0.333 32.270 32.600 0.006 0.000 1.504 228 M HN -0.197 nan 8.290 nan 0.000 0.524 229 R N 2.019 122.520 120.500 0.001 0.000 3.251 229 R HA -0.165 4.175 4.340 -0.001 0.000 0.249 229 R C -0.717 175.535 176.300 -0.080 0.000 0.949 229 R CA 0.835 56.922 56.100 -0.021 0.000 0.645 229 R CB -2.257 28.031 30.300 -0.021 0.000 1.065 229 R HN 0.739 nan 8.270 nan 0.000 0.452 230 R N -1.798 118.643 120.500 -0.098 0.000 2.709 230 R HA 0.343 4.683 4.340 -0.001 0.000 0.270 230 R C -0.636 175.557 176.300 -0.178 0.000 1.038 230 R CA -1.185 54.765 56.100 -0.251 0.000 0.872 230 R CB 0.724 30.881 30.300 -0.238 0.000 1.259 230 R HN -0.030 nan 8.270 nan 0.000 0.473 231 Y N -0.188 120.010 120.300 -0.171 0.000 2.295 231 Y HA 0.725 5.274 4.550 -0.001 0.000 0.331 231 Y C 0.735 176.562 175.900 -0.122 0.000 1.311 231 Y CA -0.579 57.413 58.100 -0.180 0.000 1.430 231 Y CB -0.091 38.046 38.460 -0.538 0.000 1.339 231 Y HN 0.826 nan 8.280 nan 0.000 0.552 232 G N -0.201 108.724 108.800 0.208 0.000 2.504 232 G HA2 0.343 4.302 3.960 -0.001 0.000 0.288 232 G HA3 0.343 4.302 3.960 -0.001 0.000 0.288 232 G C -1.494 173.473 174.900 0.111 0.000 1.182 232 G CA -0.607 44.568 45.100 0.125 0.000 0.894 232 G HN 0.802 nan 8.290 nan 0.000 0.521 233 D N 0.205 120.647 120.400 0.070 0.000 2.193 233 D HA 0.212 4.851 4.640 -0.001 0.000 0.244 233 D C 1.265 177.580 176.300 0.025 0.000 1.064 233 D CA -0.783 53.240 54.000 0.039 0.000 0.845 233 D CB 1.315 42.141 40.800 0.043 0.000 1.148 233 D HN 0.007 nan 8.370 nan 0.000 0.464 234 I N 3.449 124.027 120.570 0.012 0.000 2.381 234 I HA -0.267 3.903 4.170 -0.001 0.000 0.255 234 I C 1.301 177.439 176.117 0.035 0.000 1.140 234 I CA 1.217 62.535 61.300 0.031 0.000 1.404 234 I CB -0.665 37.355 38.000 0.033 0.000 1.075 234 I HN 0.529 nan 8.210 nan 0.000 0.433 235 N N 0.121 118.837 118.700 0.027 0.000 2.515 235 N HA -0.051 4.689 4.740 -0.001 0.000 0.191 235 N C 0.884 176.404 175.510 0.018 0.000 1.182 235 N CA 0.280 53.345 53.050 0.024 0.000 0.879 235 N CB -0.031 38.469 38.487 0.022 0.000 0.984 235 N HN 0.436 nan 8.380 nan 0.000 0.453 236 E N -0.318 119.894 120.200 0.021 0.000 2.465 236 E HA 0.166 4.516 4.350 -0.001 0.000 0.195 236 E C 0.835 177.444 176.600 0.014 0.000 1.028 236 E CA 0.053 56.462 56.400 0.015 0.000 0.899 236 E CB 0.440 30.151 29.700 0.018 0.000 1.032 236 E HN 0.470 nan 8.360 nan 0.000 0.468 237 I N 0.541 121.121 120.570 0.017 0.000 3.039 237 I HA 0.006 4.175 4.170 -0.001 0.000 0.270 237 I C -1.021 175.076 176.117 -0.033 0.000 1.150 237 I CA -0.269 61.038 61.300 0.012 0.000 1.448 237 I CB -0.577 37.451 38.000 0.046 0.000 1.197 237 I HN -0.036 nan 8.210 nan 0.000 0.450 238 P HA -0.149 nan 4.420 nan 0.000 0.216 238 P C 1.601 178.868 177.300 -0.056 0.000 1.150 238 P CA 1.673 64.722 63.100 -0.084 0.000 0.843 238 P CB -0.209 31.469 31.700 -0.036 0.000 0.787 239 G N -0.592 108.200 108.800 -0.014 0.000 2.443 239 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.219 239 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.219 239 G C 1.500 176.431 174.900 0.051 0.000 1.131 239 G CA 0.542 45.652 45.100 0.016 0.000 0.775 239 G HN 0.180 nan 8.290 nan 0.000 0.547 240 V N 0.526 120.456 119.914 0.027 0.000 2.379 240 V HA -0.123 3.997 4.120 -0.001 0.000 0.245 240 V C 2.939 179.072 176.094 0.065 0.000 1.044 240 V CA 1.183 63.531 62.300 0.080 0.000 1.036 240 V CB -0.325 31.523 31.823 0.043 0.000 0.664 240 V HN 0.230 nan 8.190 nan 0.000 0.453 241 V N 0.675 120.541 119.914 -0.080 0.000 2.295 241 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 241 V C 2.786 178.782 176.094 -0.163 0.000 1.049 241 V CA 2.106 64.274 62.300 -0.220 0.000 1.024 241 V CB -1.181 30.306 31.823 -0.559 0.000 0.648 241 V HN 0.545 nan 8.190 nan 0.000 0.447 242 A N -0.238 122.549 122.820 -0.056 0.000 1.902 242 A HA -0.255 4.065 4.320 -0.001 0.000 0.217 242 A C 2.117 179.764 177.584 0.106 0.000 1.181 242 A CA 2.084 54.169 52.037 0.081 0.000 0.623 242 A CB -0.747 18.364 19.000 0.185 0.000 0.818 242 A HN 0.556 nan 8.150 nan 0.000 0.443 243 F N 0.767 120.713 119.950 -0.007 0.000 2.095 243 F HA -0.156 4.370 4.527 -0.000 0.000 0.298 243 F C 1.749 177.532 175.800 -0.029 0.000 1.104 243 F CA 1.835 59.835 58.000 -0.001 0.000 1.232 243 F CB -0.412 38.578 39.000 -0.016 0.000 0.987 243 F HN 0.130 nan 8.300 nan 0.000 0.475 244 L N -0.197 120.824 121.223 -0.337 0.000 2.362 244 L HA -0.146 4.194 4.340 -0.001 0.000 0.219 244 L C 2.106 178.730 176.870 -0.409 0.000 1.134 244 L CA 0.596 55.178 54.840 -0.430 0.000 0.807 244 L CB -0.471 41.481 42.059 -0.179 0.000 0.927 244 L HN 0.290 nan 8.230 nan 0.000 0.447 245 L N -1.247 119.709 121.223 -0.445 0.000 2.354 245 L HA 0.186 4.525 4.340 -0.001 0.000 0.212 245 L C 1.544 178.069 176.870 -0.574 0.000 1.091 245 L CA -0.043 54.368 54.840 -0.714 0.000 0.828 245 L CB -0.362 40.923 42.059 -1.290 0.000 0.973 245 L HN 0.176 nan 8.230 nan 0.000 0.461 246 G N -0.974 107.701 108.800 -0.208 0.000 2.557 246 G HA2 0.058 4.017 3.960 -0.001 0.000 0.292 246 G HA3 0.058 4.017 3.960 -0.001 0.000 0.292 246 G C -0.062 174.863 174.900 0.042 0.000 1.237 246 G CA -0.320 44.877 45.100 0.163 0.000 0.978 246 G HN -0.007 nan 8.290 nan 0.000 0.498 247 D N -0.410 120.078 120.400 0.146 0.000 2.310 247 D HA -0.058 4.582 4.640 -0.001 0.000 0.212 247 D C 1.545 177.872 176.300 0.044 0.000 0.965 247 D CA 0.557 54.611 54.000 0.090 0.000 0.879 247 D CB 0.140 41.018 40.800 0.130 0.000 0.921 247 D HN 0.278 nan 8.370 nan 0.000 0.510 248 D N -0.125 120.300 120.400 0.042 0.000 2.310 248 D HA -0.072 4.567 4.640 -0.001 0.000 0.212 248 D C 1.301 177.614 176.300 0.021 0.000 0.965 248 D CA 0.655 54.718 54.000 0.105 0.000 0.879 248 D CB -0.055 40.916 40.800 0.286 0.000 0.921 248 D HN 0.205 nan 8.370 nan 0.000 0.510 249 S N -0.559 114.970 115.700 -0.286 0.000 2.583 249 S HA 0.068 4.538 4.470 -0.001 0.000 0.239 249 S C 1.615 176.145 174.600 -0.117 0.000 0.966 249 S CA -0.005 57.987 58.200 -0.345 0.000 0.973 249 S CB 0.183 62.896 63.200 -0.812 0.000 0.794 249 S HN 0.086 nan 8.310 nan 0.000 0.463 250 S N 0.890 116.582 115.700 -0.015 0.000 2.420 250 S HA -0.082 4.387 4.470 -0.001 0.000 0.237 250 S C 0.760 175.450 174.600 0.149 0.000 1.023 250 S CA 0.596 58.826 58.200 0.050 0.000 0.991 250 S CB -0.697 62.547 63.200 0.074 0.000 0.792 250 S HN 0.572 nan 8.310 nan 0.000 0.488 251 F N 1.811 121.744 119.950 -0.028 0.000 2.750 251 F HA 0.585 5.112 4.527 -0.001 0.000 0.297 251 F C -0.085 175.702 175.800 -0.022 0.000 1.138 251 F CA -1.455 56.534 58.000 -0.019 0.000 1.346 251 F CB -0.095 38.904 39.000 -0.001 0.000 0.965 251 F HN 0.071 nan 8.300 nan 0.000 0.514 252 M N 0.865 120.436 119.600 -0.049 0.000 2.190 252 M HA 0.374 4.853 4.480 -0.001 0.000 0.312 252 M C -0.345 175.873 176.300 -0.136 0.000 0.990 252 M CA -0.239 54.993 55.300 -0.112 0.000 0.927 252 M CB 2.066 34.639 32.600 -0.044 0.000 1.571 252 M HN -0.044 nan 8.290 nan 0.000 0.427 253 T N 1.022 115.483 114.554 -0.156 0.000 2.889 253 T HA 0.608 4.958 4.350 -0.001 0.000 0.315 253 T C 0.486 175.121 174.700 -0.108 0.000 1.291 253 T CA 0.600 62.624 62.100 -0.126 0.000 1.028 253 T CB 1.610 70.401 68.868 -0.128 0.000 1.235 253 T HN 0.993 nan 8.240 nan 0.000 0.491 254 G N 1.250 110.003 108.800 -0.078 0.000 2.153 254 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.252 254 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.252 254 G C 0.265 175.135 174.900 -0.050 0.000 0.994 254 G CA 0.598 45.661 45.100 -0.062 0.000 0.698 254 G HN 1.655 nan 8.290 nan 0.000 0.521 255 V N -2.538 117.350 119.914 -0.043 0.000 2.834 255 V HA 0.817 4.937 4.120 -0.001 0.000 0.313 255 V C 0.113 176.203 176.094 -0.007 0.000 1.060 255 V CA -0.860 61.427 62.300 -0.022 0.000 0.989 255 V CB 2.134 33.953 31.823 -0.006 0.000 1.041 255 V HN 0.448 nan 8.190 nan 0.000 0.459 256 N N 2.070 120.771 118.700 0.002 0.000 2.399 256 N HA 0.463 5.203 4.740 -0.001 0.000 0.284 256 N C -1.891 173.632 175.510 0.021 0.000 1.025 256 N CA -0.672 52.383 53.050 0.008 0.000 0.885 256 N CB 1.762 40.246 38.487 -0.004 0.000 1.339 256 N HN 0.623 nan 8.380 nan 0.000 0.487 257 L N 5.062 126.306 121.223 0.036 0.000 2.262 257 L HA 0.488 4.828 4.340 -0.001 0.000 0.288 257 L C -2.195 174.693 176.870 0.030 0.000 1.035 257 L CA -1.877 52.987 54.840 0.040 0.000 0.820 257 L CB 1.142 43.241 42.059 0.067 0.000 1.204 257 L HN 0.511 nan 8.230 nan 0.000 0.424 258 P HA 0.241 nan 4.420 nan 0.000 0.271 258 P C -0.496 176.816 177.300 0.020 0.000 1.220 258 P CA 0.111 63.221 63.100 0.017 0.000 0.768 258 P CB 0.528 32.234 31.700 0.010 0.000 0.848 259 I N 2.465 123.051 120.570 0.026 0.000 2.621 259 I HA 0.407 4.577 4.170 -0.001 0.000 0.276 259 I C 0.583 176.722 176.117 0.037 0.000 1.118 259 I CA -0.146 61.172 61.300 0.029 0.000 1.159 259 I CB 0.738 38.760 38.000 0.037 0.000 1.357 259 I HN 0.349 nan 8.210 nan 0.000 0.513 260 A N 2.923 125.763 122.820 0.035 0.000 2.671 260 A HA 0.578 4.897 4.320 -0.001 0.000 0.265 260 A C 1.360 178.984 177.584 0.066 0.000 1.148 260 A CA 0.282 52.347 52.037 0.047 0.000 0.977 260 A CB 0.371 19.386 19.000 0.025 0.000 1.242 260 A HN 0.825 nan 8.150 nan 0.000 0.591 261 G N -1.374 107.457 108.800 0.051 0.000 2.148 261 G HA2 0.277 4.237 3.960 -0.001 0.000 0.254 261 G HA3 0.277 4.237 3.960 -0.001 0.000 0.254 261 G C 1.356 176.283 174.900 0.045 0.000 0.981 261 G CA 0.706 45.836 45.100 0.050 0.000 0.670 261 G HN 2.568 nan 8.290 nan 0.000 0.528 262 G N 0.000 108.823 108.800 0.038 0.000 5.446 262 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 262 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 262 G CA 0.000 45.119 45.100 0.032 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925