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 2xml_1_A DATA FIRST_RESID 10 DATA SEQUENCE LNPSCKIMTF RPSMEEFREF NKYLAYMESK GAHRAGLAKV IPPKEWKPRQ DATA SEQUENCE CYDDIDNLLI PAPIQQMVTG QSGLFTQYNI QKKAMTVKEF RQLANSGKYC DATA SEQUENCE TPRYLDYEDL ERKYWKNLTF VAPIYGADIN GSIYDEGVDE WNIARLNTVL DATA SEQUENCE DVVEEECGIS IEGVNTPYLY FGMWKTTFAW HTEDMDLYSI NYLHFGEPKS DATA SEQUENCE WYAIPPEHGK RLERLAQGFF PSSSQGCDAF LRHKMTLISP SVLKKYGIPF DATA SEQUENCE DKITQEAGEF MITFPYGYHA GFNHGFNCAE STNFATVRWI DYGKVAKLCT DATA SEQUENCE CRKDMVKISM DIFVRKFQPD RYQLWKQGKD IYTIDHTK 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.834 176.870 -0.061 0.000 1.165 10 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 10 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 11 N N 3.612 122.257 118.700 -0.092 0.000 2.898 11 N HA 0.449 5.189 4.740 0.001 0.000 0.245 11 N C -1.931 173.534 175.510 -0.075 0.000 1.185 11 N CA -1.953 51.046 53.050 -0.086 0.000 0.879 11 N CB 1.405 39.826 38.487 -0.110 0.000 1.157 11 N HN 0.279 nan 8.380 nan 0.000 0.503 12 P HA -0.094 nan 4.420 nan 0.000 0.223 12 P C 0.883 178.170 177.300 -0.021 0.000 1.151 12 P CA 0.812 63.892 63.100 -0.032 0.000 0.787 12 P CB 0.187 31.876 31.700 -0.018 0.000 0.788 13 S N -0.950 114.736 115.700 -0.022 0.000 2.453 13 S HA -0.073 4.397 4.470 0.001 0.000 0.231 13 S C 1.169 175.766 174.600 -0.005 0.000 1.005 13 S CA 0.662 58.857 58.200 -0.009 0.000 0.949 13 S CB -1.642 61.550 63.200 -0.013 0.000 0.774 13 S HN 0.195 nan 8.310 nan 0.000 0.510 14 C N 1.800 121.082 119.300 -0.030 0.000 4.432 14 C HA -0.090 4.370 4.460 0.001 0.000 0.294 14 C C 0.361 175.348 174.990 -0.005 0.000 1.398 14 C CA 0.178 59.175 59.018 -0.034 0.000 1.988 14 C CB -2.425 25.305 27.740 -0.017 0.000 1.251 14 C HN 0.541 nan 8.230 nan 0.000 0.791 15 K N 0.264 120.656 120.400 -0.012 0.000 2.144 15 K HA 0.567 4.888 4.320 0.001 0.000 0.270 15 K C 0.353 176.958 176.600 0.009 0.000 1.005 15 K CA -0.374 55.916 56.287 0.004 0.000 0.932 15 K CB 0.945 33.439 32.500 -0.009 0.000 1.021 15 K HN 0.464 nan 8.250 nan 0.000 0.462 16 I N 3.849 124.443 120.570 0.039 0.000 2.662 16 I HA -0.047 4.123 4.170 0.001 0.000 0.285 16 I C 0.747 176.875 176.117 0.020 0.000 1.161 16 I CA 0.552 61.885 61.300 0.055 0.000 1.415 16 I CB 0.033 38.078 38.000 0.075 0.000 1.385 16 I HN 0.284 nan 8.210 nan 0.000 0.552 17 M N 5.501 125.115 119.600 0.024 0.000 2.314 17 M HA 0.342 4.822 4.480 0.001 0.000 0.342 17 M C -0.164 176.084 176.300 -0.087 0.000 1.171 17 M CA -0.165 55.070 55.300 -0.108 0.000 1.098 17 M CB 1.465 33.939 32.600 -0.211 0.000 1.559 17 M HN 0.463 nan 8.290 nan 0.000 0.459 18 T N 2.622 117.039 114.554 -0.228 0.000 2.812 18 T HA 0.628 4.979 4.350 0.001 0.000 0.282 18 T C -1.079 173.505 174.700 -0.193 0.000 0.990 18 T CA -0.420 61.639 62.100 -0.068 0.000 0.960 18 T CB 0.543 69.404 68.868 -0.012 0.000 0.948 18 T HN 0.254 nan 8.240 nan 0.000 0.438 19 F N 1.957 122.010 119.950 0.172 0.000 2.469 19 F HA 0.553 5.080 4.527 0.001 0.000 0.332 19 F C 1.072 176.970 175.800 0.163 0.000 1.103 19 F CA -1.152 56.992 58.000 0.239 0.000 0.979 19 F CB 1.542 40.805 39.000 0.438 0.000 1.137 19 F HN 0.240 nan 8.300 nan 0.000 0.463 20 R N 2.746 123.415 120.500 0.282 0.000 2.724 20 R HA 0.284 4.624 4.340 0.001 0.000 0.284 20 R C -2.628 173.715 176.300 0.071 0.000 1.481 20 R CA -1.627 54.544 56.100 0.117 0.000 1.652 20 R CB 0.281 30.617 30.300 0.062 0.000 1.175 20 R HN 0.326 nan 8.270 nan 0.000 0.613 21 P HA -0.030 nan 4.420 nan 0.000 0.268 21 P C 0.152 177.381 177.300 -0.119 0.000 1.205 21 P CA 0.063 63.106 63.100 -0.095 0.000 0.771 21 P CB 1.053 32.479 31.700 -0.457 0.000 0.858 22 S N 1.992 117.656 115.700 -0.060 0.000 2.608 22 S HA 0.090 4.561 4.470 0.001 0.000 0.261 22 S C 1.329 175.900 174.600 -0.048 0.000 1.314 22 S CA -0.526 57.643 58.200 -0.051 0.000 0.992 22 S CB 0.355 63.544 63.200 -0.018 0.000 0.935 22 S HN 0.396 nan 8.310 nan 0.000 0.564 23 M N 1.619 121.204 119.600 -0.025 0.000 2.213 23 M HA 0.008 4.488 4.480 0.001 0.000 0.263 23 M C 2.290 178.628 176.300 0.063 0.000 1.062 23 M CA 2.370 57.687 55.300 0.029 0.000 1.105 23 M CB -1.579 31.047 32.600 0.043 0.000 1.385 23 M HN 0.976 nan 8.290 nan 0.000 0.417 24 E N 0.006 120.223 120.200 0.029 0.000 2.072 24 E HA -0.176 4.175 4.350 0.001 0.000 0.190 24 E C 1.778 178.386 176.600 0.013 0.000 0.982 24 E CA 1.631 58.044 56.400 0.022 0.000 0.803 24 E CB -1.086 28.621 29.700 0.011 0.000 0.755 24 E HN 0.826 nan 8.360 nan 0.000 0.453 25 E N -1.327 118.873 120.200 0.000 0.000 2.274 25 E HA 0.032 4.382 4.350 0.001 0.000 0.194 25 E C 1.774 178.345 176.600 -0.049 0.000 0.996 25 E CA 0.899 57.296 56.400 -0.005 0.000 0.840 25 E CB -0.145 29.549 29.700 -0.010 0.000 0.772 25 E HN 0.645 nan 8.360 nan 0.000 0.491 26 F N 1.187 120.987 119.950 -0.249 0.000 2.317 26 F HA 0.084 4.612 4.527 0.001 0.000 0.293 26 F C 2.198 177.968 175.800 -0.050 0.000 1.085 26 F CA 0.475 58.285 58.000 -0.317 0.000 1.390 26 F CB 0.232 38.941 39.000 -0.485 0.000 1.077 26 F HN -0.252 nan 8.300 nan 0.000 0.517 27 R N 0.434 120.876 120.500 -0.097 0.000 2.140 27 R HA -0.169 4.172 4.340 0.001 0.000 0.250 27 R C 0.039 176.245 176.300 -0.156 0.000 1.150 27 R CA 1.479 57.509 56.100 -0.117 0.000 0.966 27 R CB -0.353 29.939 30.300 -0.013 0.000 0.869 27 R HN 0.203 nan 8.270 nan 0.000 0.445 28 E N 0.319 120.443 120.200 -0.126 0.000 2.035 28 E HA -0.013 4.337 4.350 0.001 0.000 0.271 28 E C 0.108 176.556 176.600 -0.252 0.000 0.953 28 E CA -0.211 56.094 56.400 -0.158 0.000 0.777 28 E CB 0.900 30.532 29.700 -0.113 0.000 1.104 28 E HN 0.113 nan 8.360 nan 0.000 0.408 29 F N 5.237 124.780 119.950 -0.677 0.000 2.065 29 F HA -0.280 4.248 4.527 0.001 0.000 0.298 29 F C 1.477 176.817 175.800 -0.766 0.000 1.112 29 F CA 1.801 59.069 58.000 -1.221 0.000 1.212 29 F CB 0.088 38.065 39.000 -1.705 0.000 0.975 29 F HN 0.353 nan 8.300 nan 0.000 0.476 30 N N 0.786 119.042 118.700 -0.741 0.000 2.149 30 N HA -0.235 4.506 4.740 0.001 0.000 0.188 30 N C 1.980 177.192 175.510 -0.497 0.000 1.019 30 N CA 1.580 54.217 53.050 -0.689 0.000 0.857 30 N CB -0.445 37.838 38.487 -0.340 0.000 0.997 30 N HN 0.444 nan 8.380 nan 0.000 0.426 31 K N 0.008 120.214 120.400 -0.323 0.000 2.057 31 K HA -0.160 4.160 4.320 0.001 0.000 0.206 31 K C 2.014 178.522 176.600 -0.154 0.000 1.050 31 K CA 0.877 57.053 56.287 -0.185 0.000 0.935 31 K CB -0.187 32.253 32.500 -0.100 0.000 0.715 31 K HN 0.077 nan 8.250 nan 0.000 0.439 32 Y N 1.147 121.265 120.300 -0.304 0.000 2.242 32 Y HA -0.183 4.368 4.550 0.001 0.000 0.291 32 Y C 1.918 177.668 175.900 -0.251 0.000 1.137 32 Y CA 1.121 59.113 58.100 -0.180 0.000 1.181 32 Y CB -0.162 38.276 38.460 -0.036 0.000 0.989 32 Y HN 0.110 nan 8.280 nan 0.000 0.527 33 L N 0.392 121.292 121.223 -0.539 0.000 2.017 33 L HA -0.123 4.217 4.340 0.001 0.000 0.208 33 L C 2.425 179.097 176.870 -0.330 0.000 1.073 33 L CA 2.190 56.710 54.840 -0.534 0.000 0.745 33 L CB -1.322 40.225 42.059 -0.853 0.000 0.894 33 L HN 0.190 nan 8.230 nan 0.000 0.432 34 A N -1.211 121.429 122.820 -0.299 0.000 1.908 34 A HA -0.325 3.996 4.320 0.001 0.000 0.218 34 A C 2.333 179.822 177.584 -0.158 0.000 1.181 34 A CA 2.046 53.972 52.037 -0.185 0.000 0.627 34 A CB -1.333 17.577 19.000 -0.149 0.000 0.818 34 A HN 0.687 nan 8.150 nan 0.000 0.445 35 Y N 0.006 120.123 120.300 -0.306 0.000 2.181 35 Y HA -0.215 4.335 4.550 0.001 0.000 0.288 35 Y C 2.305 178.006 175.900 -0.332 0.000 1.146 35 Y CA 2.174 60.090 58.100 -0.307 0.000 1.164 35 Y CB -0.377 37.845 38.460 -0.398 0.000 0.982 35 Y HN 0.296 nan 8.280 nan 0.000 0.515 36 M N 0.075 119.320 119.600 -0.592 0.000 2.080 36 M HA -0.251 4.229 4.480 0.001 0.000 0.260 36 M C 2.066 178.228 176.300 -0.231 0.000 1.068 36 M CA 2.172 57.087 55.300 -0.643 0.000 1.109 36 M CB -0.364 31.832 32.600 -0.673 0.000 1.342 36 M HN 0.284 nan 8.290 nan 0.000 0.405 37 E N -0.167 119.962 120.200 -0.117 0.000 2.204 37 E HA -0.141 4.210 4.350 0.001 0.000 0.194 37 E C 2.024 178.632 176.600 0.013 0.000 0.989 37 E CA 1.443 57.861 56.400 0.029 0.000 0.824 37 E CB -0.105 29.534 29.700 -0.103 0.000 0.756 37 E HN 0.544 nan 8.360 nan 0.000 0.477 38 S N 0.638 116.262 115.700 -0.127 0.000 2.481 38 S HA -0.033 4.438 4.470 0.001 0.000 0.231 38 S C 1.522 176.041 174.600 -0.135 0.000 0.996 38 S CA 0.571 58.701 58.200 -0.117 0.000 0.942 38 S CB 0.119 63.232 63.200 -0.145 0.000 0.768 38 S HN 0.002 nan 8.310 nan 0.000 0.520 39 K N 0.796 121.084 120.400 -0.187 0.000 2.387 39 K HA 0.323 4.644 4.320 0.001 0.000 0.198 39 K C 1.253 177.825 176.600 -0.047 0.000 1.022 39 K CA 0.515 56.731 56.287 -0.120 0.000 1.128 39 K CB -0.174 32.252 32.500 -0.123 0.000 0.853 39 K HN 0.558 nan 8.250 nan 0.000 0.523 40 G N 1.148 109.928 108.800 -0.033 0.000 2.132 40 G HA2 -0.335 3.625 3.960 0.001 0.000 0.234 40 G HA3 -0.335 3.625 3.960 0.001 0.000 0.234 40 G C 1.071 175.824 174.900 -0.244 0.000 0.989 40 G CA 0.486 45.487 45.100 -0.165 0.000 0.676 40 G HN 0.358 nan 8.290 nan 0.000 0.522 41 A N 0.713 123.504 122.820 -0.048 0.000 1.948 41 A HA -0.101 4.220 4.320 0.001 0.000 0.220 41 A C 2.022 179.328 177.584 -0.465 0.000 1.177 41 A CA 2.267 54.293 52.037 -0.019 0.000 0.636 41 A CB -0.739 18.427 19.000 0.277 0.000 0.815 41 A HN 1.293 nan 8.150 nan 0.000 0.449 42 H N -1.075 117.481 119.070 -0.858 0.000 2.546 42 H HA 0.089 4.645 4.556 0.001 0.000 0.277 42 H C 1.695 176.682 175.328 -0.568 0.000 1.004 42 H CA 1.009 56.197 56.048 -1.433 0.000 1.231 42 H CB -0.425 28.711 29.762 -1.045 0.000 1.382 42 H HN 0.525 nan 8.280 nan 0.000 0.580 43 R N 0.591 120.673 120.500 -0.697 0.000 2.189 43 R HA 0.106 4.446 4.340 0.001 0.000 0.218 43 R C 2.189 178.377 176.300 -0.186 0.000 1.074 43 R CA 0.854 56.722 56.100 -0.385 0.000 0.991 43 R CB 0.082 30.166 30.300 -0.360 0.000 0.883 43 R HN 0.378 nan 8.270 nan 0.000 0.457 44 A N -0.146 122.584 122.820 -0.149 0.000 2.132 44 A HA 0.208 4.528 4.320 0.001 0.000 0.213 44 A C 1.627 179.258 177.584 0.079 0.000 1.154 44 A CA 0.951 52.984 52.037 -0.006 0.000 0.753 44 A CB 0.044 19.061 19.000 0.030 0.000 0.826 44 A HN 0.416 nan 8.150 nan 0.000 0.469 45 G N -2.293 106.545 108.800 0.063 0.000 2.217 45 G HA2 -0.129 3.832 3.960 0.001 0.000 0.246 45 G HA3 -0.129 3.832 3.960 0.001 0.000 0.246 45 G C -0.040 175.093 174.900 0.388 0.000 0.990 45 G CA 0.555 45.779 45.100 0.206 0.000 0.627 45 G HN 1.429 nan 8.290 nan 0.000 0.522 46 L N -0.437 121.010 121.223 0.373 0.000 2.545 46 L HA 0.868 5.209 4.340 0.001 0.000 0.258 46 L C -0.717 176.343 176.870 0.316 0.000 0.942 46 L CA 0.204 55.219 54.840 0.292 0.000 0.855 46 L CB 1.778 43.911 42.059 0.124 0.000 1.374 46 L HN 1.412 nan 8.230 nan 0.000 0.411 47 A N 3.262 126.261 122.820 0.298 0.000 2.539 47 A HA 0.788 5.109 4.320 0.001 0.000 0.296 47 A C -1.674 176.021 177.584 0.185 0.000 1.073 47 A CA -0.674 51.564 52.037 0.335 0.000 0.700 47 A CB 1.766 21.133 19.000 0.612 0.000 1.296 47 A HN 0.736 nan 8.150 nan 0.000 0.405 48 K N 0.984 121.515 120.400 0.219 0.000 2.206 48 K HA 0.678 4.998 4.320 0.001 0.000 0.264 48 K C -1.662 175.146 176.600 0.347 0.000 0.967 48 K CA -0.367 56.022 56.287 0.171 0.000 0.844 48 K CB 1.688 34.222 32.500 0.057 0.000 1.099 48 K HN 0.418 nan 8.250 nan 0.000 0.441 49 V N 6.254 126.365 119.914 0.328 0.000 2.409 49 V HA 0.382 4.503 4.120 0.001 0.000 0.291 49 V C -0.360 175.853 176.094 0.198 0.000 1.020 49 V CA -0.746 61.752 62.300 0.330 0.000 0.848 49 V CB 1.333 33.344 31.823 0.315 0.000 0.990 49 V HN 0.750 nan 8.190 nan 0.000 0.430 50 I N 8.306 128.940 120.570 0.107 0.000 2.307 50 I HA 0.340 4.511 4.170 0.001 0.000 0.289 50 I C -2.005 174.013 176.117 -0.164 0.000 1.021 50 I CA -1.783 59.522 61.300 0.007 0.000 1.224 50 I CB 1.883 39.890 38.000 0.012 0.000 1.376 50 I HN 0.423 nan 8.210 nan 0.000 0.470 51 P HA 0.226 nan 4.420 nan 0.000 0.274 51 P C -2.577 174.429 177.300 -0.489 0.000 1.246 51 P CA -1.503 61.092 63.100 -0.841 0.000 0.795 51 P CB -0.309 30.759 31.700 -1.052 0.000 1.006 52 P HA 0.049 nan 4.420 nan 0.000 0.269 52 P C 0.982 178.226 177.300 -0.094 0.000 1.209 52 P CA 0.119 63.077 63.100 -0.236 0.000 0.776 52 P CB 0.197 31.776 31.700 -0.201 0.000 0.876 53 K N 2.852 123.227 120.400 -0.042 0.000 2.113 53 K HA -0.188 4.132 4.320 0.001 0.000 0.208 53 K C 1.655 178.269 176.600 0.023 0.000 1.047 53 K CA 2.111 58.397 56.287 -0.001 0.000 0.928 53 K CB -1.358 31.140 32.500 -0.003 0.000 0.716 53 K HN 0.779 nan 8.250 nan 0.000 0.446 54 E N -1.446 118.772 120.200 0.030 0.000 2.338 54 E HA -0.137 4.213 4.350 0.001 0.000 0.197 54 E C 0.460 177.113 176.600 0.088 0.000 1.007 54 E CA 0.119 56.546 56.400 0.045 0.000 0.849 54 E CB -0.419 29.308 29.700 0.046 0.000 0.774 54 E HN 0.703 nan 8.360 nan 0.000 0.506 55 W N 2.428 123.675 121.300 -0.088 0.000 2.358 55 W HA 0.295 4.956 4.660 0.001 0.000 0.307 55 W C -0.607 175.882 176.519 -0.050 0.000 1.203 55 W CA -0.423 56.883 57.345 -0.065 0.000 1.279 55 W CB 0.607 29.989 29.460 -0.129 0.000 1.264 55 W HN -0.293 nan 8.180 nan 0.000 0.474 56 K N 8.405 128.402 120.400 -0.671 0.000 2.507 56 K HA 0.209 4.530 4.320 0.001 0.000 0.253 56 K C -1.582 174.427 176.600 -0.986 0.000 0.969 56 K CA -1.520 54.349 56.287 -0.696 0.000 0.908 56 K CB 2.113 34.406 32.500 -0.345 0.000 1.127 56 K HN 0.253 nan 8.250 nan 0.000 0.437 57 P HA -0.105 nan 4.420 nan 0.000 0.229 57 P C -0.384 176.565 177.300 -0.585 0.000 1.160 57 P CA 0.639 63.106 63.100 -1.056 0.000 0.777 57 P CB 0.524 31.316 31.700 -1.513 0.000 0.814 58 R N -0.162 120.032 120.500 -0.510 0.000 2.522 58 R HA 0.174 4.515 4.340 0.001 0.000 0.283 58 R C 0.991 176.989 176.300 -0.504 0.000 1.074 58 R CA -0.460 55.346 56.100 -0.489 0.000 0.925 58 R CB 1.331 31.240 30.300 -0.651 0.000 1.205 58 R HN -0.248 nan 8.270 nan 0.000 0.436 59 Q N 0.795 120.380 119.800 -0.358 0.000 2.187 59 Q HA 0.018 4.358 4.340 0.001 0.000 0.199 59 Q C 0.390 176.225 176.000 -0.276 0.000 0.957 59 Q CA 0.853 56.496 55.803 -0.266 0.000 0.857 59 Q CB 0.349 28.982 28.738 -0.175 0.000 0.929 59 Q HN 0.412 nan 8.270 nan 0.000 0.453 60 C N -0.117 118.985 119.300 -0.331 0.000 2.516 60 C HA 0.381 4.842 4.460 0.001 0.000 0.338 60 C C 0.103 174.917 174.990 -0.293 0.000 1.132 60 C CA -0.709 58.156 59.018 -0.255 0.000 1.310 60 C CB -0.006 27.653 27.740 -0.135 0.000 1.898 60 C HN 0.383 nan 8.230 nan 0.000 0.452 61 Y N 1.774 122.008 120.300 -0.110 0.000 2.466 61 Y HA 0.087 4.638 4.550 0.001 0.000 0.272 61 Y C 1.797 177.604 175.900 -0.155 0.000 1.169 61 Y CA 0.442 58.448 58.100 -0.157 0.000 1.285 61 Y CB -0.179 38.068 38.460 -0.356 0.000 1.078 61 Y HN 0.643 nan 8.280 nan 0.000 0.523 62 D N 0.254 120.654 120.400 -0.001 0.000 2.123 62 D HA -0.191 4.450 4.640 0.001 0.000 0.196 62 D C 1.505 177.812 176.300 0.011 0.000 0.992 62 D CA 1.545 55.539 54.000 -0.011 0.000 0.833 62 D CB -0.126 40.662 40.800 -0.020 0.000 0.954 62 D HN 0.280 nan 8.370 nan 0.000 0.455 63 D N -0.024 120.386 120.400 0.016 0.000 2.263 63 D HA -0.087 4.554 4.640 0.001 0.000 0.208 63 D C 1.947 178.281 176.300 0.058 0.000 0.971 63 D CA 0.171 54.186 54.000 0.026 0.000 0.867 63 D CB 0.017 40.826 40.800 0.016 0.000 0.929 63 D HN 0.190 nan 8.370 nan 0.000 0.492 64 I N 0.927 121.560 120.570 0.106 0.000 2.493 64 I HA -0.181 3.990 4.170 0.001 0.000 0.254 64 I C 1.722 177.914 176.117 0.125 0.000 1.160 64 I CA 0.847 62.252 61.300 0.175 0.000 1.445 64 I CB -0.900 37.311 38.000 0.351 0.000 1.086 64 I HN -0.100 nan 8.210 nan 0.000 0.433 65 D N 1.349 121.801 120.400 0.087 0.000 2.190 65 D HA -0.186 4.455 4.640 0.001 0.000 0.200 65 D C 1.706 178.013 176.300 0.013 0.000 0.992 65 D CA 1.028 55.058 54.000 0.050 0.000 0.854 65 D CB -0.090 40.725 40.800 0.026 0.000 0.936 65 D HN 0.279 nan 8.370 nan 0.000 0.462 66 N N -0.107 118.602 118.700 0.016 0.000 2.463 66 N HA -0.020 4.720 4.740 0.001 0.000 0.181 66 N C 0.398 175.904 175.510 -0.007 0.000 1.078 66 N CA -0.113 52.938 53.050 0.002 0.000 0.902 66 N CB 0.086 38.578 38.487 0.007 0.000 0.970 66 N HN 0.214 nan 8.380 nan 0.000 0.451 67 L N 1.650 122.869 121.223 -0.007 0.000 2.453 67 L HA 0.135 4.476 4.340 0.001 0.000 0.272 67 L C -0.156 176.674 176.870 -0.065 0.000 1.182 67 L CA -0.252 54.578 54.840 -0.017 0.000 0.858 67 L CB 0.259 42.329 42.059 0.019 0.000 1.120 67 L HN -0.049 nan 8.230 nan 0.000 0.474 68 L N 6.160 127.359 121.223 -0.041 0.000 2.305 68 L HA 0.437 4.778 4.340 0.001 0.000 0.281 68 L C -0.398 176.432 176.870 -0.066 0.000 1.085 68 L CA 0.240 55.050 54.840 -0.049 0.000 0.813 68 L CB 0.601 42.646 42.059 -0.023 0.000 1.157 68 L HN 0.542 nan 8.230 nan 0.000 0.436 69 I N 8.011 128.526 120.570 -0.092 0.000 2.282 69 I HA 0.235 4.405 4.170 0.001 0.000 0.290 69 I C -1.544 174.548 176.117 -0.041 0.000 1.090 69 I CA -1.513 59.734 61.300 -0.088 0.000 1.231 69 I CB 0.893 38.798 38.000 -0.158 0.000 1.434 69 I HN 0.568 nan 8.210 nan 0.000 0.487 70 P HA -0.106 nan 4.420 nan 0.000 0.216 70 P C 0.290 177.586 177.300 -0.006 0.000 1.153 70 P CA 0.869 63.962 63.100 -0.012 0.000 0.848 70 P CB 0.387 32.082 31.700 -0.009 0.000 0.787 71 A N -1.360 121.452 122.820 -0.013 0.000 3.127 71 A HA 0.488 4.809 4.320 0.001 0.000 0.319 71 A C -2.749 174.834 177.584 -0.002 0.000 1.104 71 A CA -1.272 50.764 52.037 -0.003 0.000 0.802 71 A CB 0.010 19.007 19.000 -0.005 0.000 1.193 71 A HN -0.039 nan 8.150 nan 0.000 0.479 72 P HA 0.297 nan 4.420 nan 0.000 0.269 72 P C -0.442 176.900 177.300 0.070 0.000 1.215 72 P CA 0.056 63.191 63.100 0.059 0.000 0.780 72 P CB 0.725 32.494 31.700 0.114 0.000 0.898 73 I N 1.997 122.628 120.570 0.102 0.000 2.410 73 I HA 0.250 4.421 4.170 0.001 0.000 0.286 73 I C 0.254 176.433 176.117 0.104 0.000 1.009 73 I CA -0.553 60.800 61.300 0.089 0.000 1.111 73 I CB 1.212 39.260 38.000 0.080 0.000 1.262 73 I HN 0.391 nan 8.210 nan 0.000 0.443 74 Q N 6.047 125.882 119.800 0.058 0.000 2.314 74 Q HA 0.232 4.573 4.340 0.001 0.000 0.257 74 Q C -0.666 175.315 176.000 -0.031 0.000 0.975 74 Q CA -0.371 55.448 55.803 0.027 0.000 0.933 74 Q CB 0.883 29.634 28.738 0.021 0.000 1.195 74 Q HN 0.504 nan 8.270 nan 0.000 0.426 75 Q N 3.919 123.695 119.800 -0.041 0.000 2.314 75 Q HA 0.273 4.614 4.340 0.001 0.000 0.257 75 Q C -0.699 175.168 176.000 -0.221 0.000 0.975 75 Q CA -0.147 55.589 55.803 -0.111 0.000 0.933 75 Q CB 0.997 29.698 28.738 -0.061 0.000 1.195 75 Q HN 0.463 nan 8.270 nan 0.000 0.426 76 M N 2.997 122.346 119.600 -0.419 0.000 2.129 76 M HA 0.374 4.854 4.480 0.001 0.000 0.348 76 M C -0.610 175.454 176.300 -0.392 0.000 1.116 76 M CA -0.696 54.279 55.300 -0.540 0.000 1.022 76 M CB 1.113 33.016 32.600 -1.162 0.000 1.599 76 M HN 0.256 nan 8.290 nan 0.000 0.449 77 V N 2.308 122.093 119.914 -0.215 0.000 2.459 77 V HA 0.611 4.732 4.120 0.001 0.000 0.295 77 V C 0.159 176.284 176.094 0.050 0.000 1.029 77 V CA -0.543 61.702 62.300 -0.093 0.000 0.874 77 V CB 1.876 33.550 31.823 -0.249 0.000 0.985 77 V HN 0.918 nan 8.190 nan 0.000 0.438 78 T N 2.928 117.606 114.554 0.206 0.000 2.848 78 T HA 0.835 5.185 4.350 0.001 0.000 0.285 78 T C -0.167 174.711 174.700 0.296 0.000 0.995 78 T CA 0.501 62.740 62.100 0.233 0.000 0.970 78 T CB 1.104 70.105 68.868 0.221 0.000 0.976 78 T HN 1.444 nan 8.240 nan 0.000 0.441 79 G N 3.210 112.144 108.800 0.224 0.000 2.345 79 G HA2 0.482 4.442 3.960 0.001 0.000 0.285 79 G HA3 0.482 4.442 3.960 0.001 0.000 0.285 79 G C -2.126 172.621 174.900 -0.254 0.000 1.297 79 G CA -0.437 44.625 45.100 -0.063 0.000 0.875 79 G HN 0.971 nan 8.290 nan 0.000 0.506 80 Q N -1.636 117.777 119.800 -0.645 0.000 2.472 80 Q HA 0.567 4.908 4.340 0.001 0.000 0.281 80 Q C -0.153 175.524 176.000 -0.538 0.000 0.997 80 Q CA -0.412 55.132 55.803 -0.432 0.000 0.828 80 Q CB 1.633 30.248 28.738 -0.205 0.000 1.443 80 Q HN 2.368 nan 8.270 nan 0.000 0.390 81 S N -0.512 115.025 115.700 -0.272 0.000 3.356 81 S HA -0.172 4.299 4.470 0.001 0.000 0.376 81 S C 1.010 175.434 174.600 -0.292 0.000 0.924 81 S CA 1.043 59.124 58.200 -0.198 0.000 1.316 81 S CB -2.329 60.769 63.200 -0.171 0.000 0.922 81 S HN 2.341 nan 8.310 nan 0.000 0.553 82 G N -0.012 108.673 108.800 -0.192 0.000 2.189 82 G HA2 -0.277 3.683 3.960 0.001 0.000 0.267 82 G HA3 -0.277 3.683 3.960 0.001 0.000 0.267 82 G C -0.036 174.730 174.900 -0.224 0.000 0.975 82 G CA 0.437 45.464 45.100 -0.121 0.000 0.644 82 G HN 1.235 nan 8.290 nan 0.000 0.537 83 L N -0.124 120.713 121.223 -0.644 0.000 2.372 83 L HA 0.744 5.085 4.340 0.001 0.000 0.273 83 L C -0.657 175.889 176.870 -0.540 0.000 0.989 83 L CA -0.891 53.702 54.840 -0.411 0.000 0.841 83 L CB 1.186 42.922 42.059 -0.538 0.000 1.225 83 L HN 0.052 nan 8.230 nan 0.000 0.414 84 F N 0.155 120.265 119.950 0.266 0.000 2.599 84 F HA 0.608 5.136 4.527 0.001 0.000 0.311 84 F C 0.210 176.129 175.800 0.198 0.000 1.076 84 F CA -0.694 57.426 58.000 0.200 0.000 0.937 84 F CB 2.550 41.619 39.000 0.115 0.000 1.282 84 F HN 0.122 nan 8.300 nan 0.000 0.460 85 T N 1.266 116.027 114.554 0.345 0.000 2.856 85 T HA 0.406 4.757 4.350 0.001 0.000 0.283 85 T C -1.217 173.612 174.700 0.215 0.000 1.008 85 T CA -0.748 61.477 62.100 0.208 0.000 0.997 85 T CB 1.774 70.747 68.868 0.174 0.000 0.992 85 T HN 0.589 nan 8.240 nan 0.000 0.454 86 Q N 2.301 122.200 119.800 0.165 0.000 2.337 86 Q HA 0.606 4.947 4.340 0.001 0.000 0.266 86 Q C -1.738 174.373 176.000 0.185 0.000 1.023 86 Q CA -0.908 54.961 55.803 0.109 0.000 0.829 86 Q CB 1.259 30.023 28.738 0.043 0.000 1.306 86 Q HN 0.807 nan 8.270 nan 0.000 0.449 87 Y N 0.714 121.039 120.300 0.042 0.000 2.576 87 Y HA 0.636 5.186 4.550 0.001 0.000 0.346 87 Y C -1.332 174.591 175.900 0.037 0.000 1.018 87 Y CA -1.344 56.779 58.100 0.038 0.000 1.050 87 Y CB 1.261 39.742 38.460 0.034 0.000 1.280 87 Y HN 0.470 nan 8.280 nan 0.000 0.474 88 N N 2.244 121.025 118.700 0.136 0.000 2.430 88 N HA 0.500 5.241 4.740 0.001 0.000 0.292 88 N C -1.229 174.346 175.510 0.108 0.000 1.051 88 N CA -0.460 52.623 53.050 0.054 0.000 0.917 88 N CB 2.069 40.595 38.487 0.065 0.000 1.164 88 N HN 0.725 nan 8.380 nan 0.000 0.484 89 I N 1.221 121.821 120.570 0.051 0.000 2.382 89 I HA 0.184 4.355 4.170 0.001 0.000 0.286 89 I C 0.466 176.618 176.117 0.058 0.000 1.002 89 I CA -0.652 60.696 61.300 0.080 0.000 1.135 89 I CB 1.728 39.774 38.000 0.076 0.000 1.288 89 I HN 0.280 nan 8.210 nan 0.000 0.448 90 Q N 6.100 125.934 119.800 0.057 0.000 2.392 90 Q HA 0.216 4.557 4.340 0.001 0.000 0.262 90 Q C -0.847 175.181 176.000 0.046 0.000 1.003 90 Q CA 0.090 55.921 55.803 0.046 0.000 0.888 90 Q CB 0.992 29.752 28.738 0.037 0.000 1.260 90 Q HN 0.433 nan 8.270 nan 0.000 0.435 91 K N 2.108 122.535 120.400 0.045 0.000 2.352 91 K HA 0.409 4.729 4.320 0.001 0.000 0.240 91 K C -0.787 175.837 176.600 0.039 0.000 1.017 91 K CA -0.973 55.341 56.287 0.045 0.000 0.851 91 K CB 1.130 33.662 32.500 0.053 0.000 1.261 91 K HN 0.513 nan 8.250 nan 0.000 0.451 92 K N 0.920 121.342 120.400 0.036 0.000 2.469 92 K HA 0.063 4.384 4.320 0.001 0.000 0.274 92 K C 0.215 176.833 176.600 0.030 0.000 0.983 92 K CA 0.126 56.431 56.287 0.030 0.000 0.974 92 K CB 0.190 32.706 32.500 0.028 0.000 0.913 92 K HN 0.761 nan 8.250 nan 0.000 0.493 93 A N 2.830 125.662 122.820 0.021 0.000 2.507 93 A HA 0.207 4.528 4.320 0.001 0.000 0.235 93 A C 0.171 177.767 177.584 0.019 0.000 1.070 93 A CA 0.486 52.532 52.037 0.014 0.000 0.768 93 A CB 0.174 19.178 19.000 0.006 0.000 1.011 93 A HN 0.748 nan 8.150 nan 0.000 0.502 94 M N 0.897 120.506 119.600 0.014 0.000 2.413 94 M HA 0.295 4.776 4.480 0.001 0.000 0.287 94 M C -0.030 176.267 176.300 -0.005 0.000 1.186 94 M CA -0.399 54.917 55.300 0.027 0.000 0.927 94 M CB 2.403 35.052 32.600 0.083 0.000 1.715 94 M HN 0.955 nan 8.290 nan 0.000 0.478 95 T N -0.185 114.365 114.554 -0.006 0.000 2.828 95 T HA 0.300 4.651 4.350 0.001 0.000 0.290 95 T C 1.057 175.728 174.700 -0.048 0.000 1.019 95 T CA -0.905 61.173 62.100 -0.037 0.000 1.031 95 T CB 1.027 69.881 68.868 -0.024 0.000 1.001 95 T HN 0.460 nan 8.240 nan 0.000 0.531 96 V N 1.346 121.181 119.914 -0.131 0.000 2.392 96 V HA -0.152 3.968 4.120 0.001 0.000 0.249 96 V C 2.835 178.937 176.094 0.015 0.000 1.059 96 V CA 2.188 64.391 62.300 -0.162 0.000 1.051 96 V CB -0.925 30.725 31.823 -0.289 0.000 0.658 96 V HN 1.015 nan 8.190 nan 0.000 0.455 97 K N 0.166 120.561 120.400 -0.008 0.000 2.032 97 K HA -0.256 4.064 4.320 0.001 0.000 0.209 97 K C 2.111 178.689 176.600 -0.036 0.000 1.048 97 K CA 2.107 58.379 56.287 -0.025 0.000 0.927 97 K CB -0.146 32.342 32.500 -0.021 0.000 0.712 97 K HN 0.565 nan 8.250 nan 0.000 0.441 98 E N -0.487 119.710 120.200 -0.005 0.000 2.106 98 E HA -0.183 4.168 4.350 0.001 0.000 0.192 98 E C 1.776 178.379 176.600 0.005 0.000 0.984 98 E CA 1.246 57.644 56.400 -0.003 0.000 0.806 98 E CB -0.158 29.551 29.700 0.015 0.000 0.750 98 E HN 0.324 nan 8.360 nan 0.000 0.458 99 F N 1.571 121.464 119.950 -0.094 0.000 2.113 99 F HA -0.135 4.393 4.527 0.001 0.000 0.297 99 F C 2.444 178.169 175.800 -0.125 0.000 1.103 99 F CA 1.441 59.402 58.000 -0.065 0.000 1.248 99 F CB 0.045 39.042 39.000 -0.005 0.000 0.999 99 F HN -0.209 nan 8.300 nan 0.000 0.475 100 R N 0.263 120.668 120.500 -0.159 0.000 2.096 100 R HA -0.240 4.101 4.340 0.001 0.000 0.240 100 R C 2.257 178.296 176.300 -0.435 0.000 1.139 100 R CA 2.341 57.996 56.100 -0.741 0.000 0.952 100 R CB -0.456 29.314 30.300 -0.882 0.000 0.854 100 R HN 0.444 nan 8.270 nan 0.000 0.436 101 Q N -0.020 119.627 119.800 -0.254 0.000 2.124 101 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 101 Q C 2.131 178.052 176.000 -0.131 0.000 0.977 101 Q CA 1.207 56.917 55.803 -0.156 0.000 0.850 101 Q CB -0.090 28.590 28.738 -0.097 0.000 0.901 101 Q HN 0.255 nan 8.270 nan 0.000 0.429 102 L N 0.658 121.770 121.223 -0.185 0.000 2.027 102 L HA -0.096 4.244 4.340 0.001 0.000 0.206 102 L C 2.192 178.966 176.870 -0.159 0.000 1.074 102 L CA 2.059 56.791 54.840 -0.180 0.000 0.745 102 L CB -0.834 41.029 42.059 -0.328 0.000 0.898 102 L HN 0.114 nan 8.230 nan 0.000 0.433 103 A N -0.564 122.065 122.820 -0.319 0.000 1.978 103 A HA -0.200 4.120 4.320 0.001 0.000 0.220 103 A C 1.874 179.484 177.584 0.043 0.000 1.170 103 A CA 1.948 53.899 52.037 -0.143 0.000 0.636 103 A CB -0.680 18.250 19.000 -0.115 0.000 0.810 103 A HN 0.643 nan 8.150 nan 0.000 0.448 104 N N 0.091 118.780 118.700 -0.017 0.000 2.336 104 N HA 0.022 4.762 4.740 0.001 0.000 0.189 104 N C 0.636 176.165 175.510 0.031 0.000 1.113 104 N CA 0.733 53.796 53.050 0.021 0.000 0.858 104 N CB -0.018 38.456 38.487 -0.021 0.000 0.970 104 N HN 0.590 nan 8.380 nan 0.000 0.471 105 S N -0.951 114.778 115.700 0.048 0.000 2.600 105 S HA 0.290 4.761 4.470 0.001 0.000 0.265 105 S C 1.709 176.335 174.600 0.043 0.000 1.325 105 S CA -0.134 58.095 58.200 0.048 0.000 1.002 105 S CB 1.189 64.433 63.200 0.074 0.000 0.921 105 S HN 0.186 nan 8.310 nan 0.000 0.554 106 G N 0.770 109.573 108.800 0.005 0.000 2.469 106 G HA2 -0.264 3.696 3.960 0.001 0.000 0.220 106 G HA3 -0.264 3.696 3.960 0.001 0.000 0.220 106 G C 1.278 176.145 174.900 -0.055 0.000 1.136 106 G CA 1.072 46.159 45.100 -0.021 0.000 0.759 106 G HN 0.810 nan 8.290 nan 0.000 0.562 107 K N -0.870 119.465 120.400 -0.108 0.000 2.057 107 K HA -0.073 4.247 4.320 0.001 0.000 0.207 107 K C 1.758 178.137 176.600 -0.368 0.000 1.049 107 K CA 1.186 57.285 56.287 -0.313 0.000 0.931 107 K CB -0.165 32.022 32.500 -0.521 0.000 0.714 107 K HN 0.453 nan 8.250 nan 0.000 0.440 108 Y N -0.206 120.121 120.300 0.044 0.000 2.444 108 Y HA 0.133 4.683 4.550 0.001 0.000 0.249 108 Y C 0.976 176.973 175.900 0.162 0.000 1.134 108 Y CA -0.779 57.375 58.100 0.090 0.000 1.261 108 Y CB -0.170 38.297 38.460 0.013 0.000 1.143 108 Y HN 0.184 nan 8.280 nan 0.000 0.523 109 C N 0.547 119.968 119.300 0.202 0.000 2.649 109 C HA 0.413 4.874 4.460 0.001 0.000 0.377 109 C C 1.007 176.009 174.990 0.019 0.000 1.321 109 C CA -0.793 58.309 59.018 0.140 0.000 2.368 109 C CB 0.101 27.880 27.740 0.064 0.000 2.597 109 C HN 0.352 nan 8.230 nan 0.000 0.678 110 T N 4.604 119.118 114.554 -0.067 0.000 2.908 110 T HA 0.299 4.650 4.350 0.001 0.000 0.301 110 T C -1.718 172.735 174.700 -0.413 0.000 1.019 110 T CA 0.082 61.913 62.100 -0.448 0.000 1.152 110 T CB -0.157 68.605 68.868 -0.177 0.000 0.966 110 T HN 0.798 nan 8.240 nan 0.000 0.540 111 P HA 0.173 nan 4.420 nan 0.000 0.272 111 P C -0.058 177.175 177.300 -0.112 0.000 1.240 111 P CA -0.608 62.312 63.100 -0.299 0.000 0.791 111 P CB 0.703 32.220 31.700 -0.305 0.000 0.978 112 R N 0.893 121.361 120.500 -0.053 0.000 2.679 112 R HA 0.287 4.627 4.340 0.001 0.000 0.268 112 R C -0.145 176.193 176.300 0.064 0.000 1.044 112 R CA 0.421 56.503 56.100 -0.030 0.000 1.105 112 R CB -0.175 30.090 30.300 -0.058 0.000 0.989 112 R HN 0.620 nan 8.270 nan 0.000 0.447 113 Y N -1.414 118.846 120.300 -0.068 0.000 2.624 113 Y HA 0.284 4.835 4.550 0.001 0.000 0.334 113 Y C -0.394 175.501 175.900 -0.008 0.000 1.155 113 Y CA -1.201 56.877 58.100 -0.038 0.000 1.046 113 Y CB 0.442 38.874 38.460 -0.046 0.000 1.316 113 Y HN 0.311 nan 8.280 nan 0.000 0.457 114 L N 1.509 122.803 121.223 0.119 0.000 2.071 114 L HA 0.244 4.585 4.340 0.001 0.000 0.201 114 L C -0.272 176.651 176.870 0.087 0.000 1.076 114 L CA 1.906 56.763 54.840 0.028 0.000 0.755 114 L CB -0.323 41.775 42.059 0.066 0.000 0.915 114 L HN 0.988 nan 8.230 nan 0.000 0.445 115 D N -5.277 115.303 120.400 0.300 0.000 2.626 115 D HA 0.125 4.765 4.640 0.001 0.000 0.278 115 D C 0.691 177.237 176.300 0.409 0.000 1.211 115 D CA -0.577 53.594 54.000 0.285 0.000 0.903 115 D CB -0.100 40.761 40.800 0.102 0.000 1.408 115 D HN -0.164 nan 8.370 nan 0.000 0.454 116 Y N 0.541 120.984 120.300 0.238 0.000 2.139 116 Y HA -0.163 4.388 4.550 0.001 0.000 0.282 116 Y C 2.107 178.090 175.900 0.138 0.000 1.179 116 Y CA 1.527 59.702 58.100 0.125 0.000 1.161 116 Y CB -0.724 37.846 38.460 0.183 0.000 0.970 116 Y HN 0.471 nan 8.280 nan 0.000 0.511 117 E N -0.272 120.124 120.200 0.327 0.000 2.118 117 E HA -0.230 4.121 4.350 0.001 0.000 0.195 117 E C 1.816 178.564 176.600 0.248 0.000 0.992 117 E CA 1.508 58.073 56.400 0.275 0.000 0.804 117 E CB -0.338 29.493 29.700 0.219 0.000 0.741 117 E HN 0.497 nan 8.360 nan 0.000 0.458 118 D N 0.579 121.115 120.400 0.227 0.000 2.117 118 D HA -0.132 4.509 4.640 0.001 0.000 0.198 118 D C 1.971 178.376 176.300 0.175 0.000 0.982 118 D CA 0.394 54.515 54.000 0.202 0.000 0.828 118 D CB -0.036 40.891 40.800 0.211 0.000 0.967 118 D HN 0.039 nan 8.370 nan 0.000 0.464 119 L N 0.933 122.220 121.223 0.106 0.000 2.056 119 L HA -0.040 4.300 4.340 0.001 0.000 0.207 119 L C 2.142 179.092 176.870 0.134 0.000 1.078 119 L CA 1.790 56.589 54.840 -0.068 0.000 0.749 119 L CB -0.758 40.971 42.059 -0.550 0.000 0.901 119 L HN 0.112 nan 8.230 nan 0.000 0.433 120 E N -0.561 119.786 120.200 0.246 0.000 2.070 120 E HA -0.332 4.019 4.350 0.001 0.000 0.197 120 E C 2.405 179.232 176.600 0.379 0.000 1.004 120 E CA 1.520 58.143 56.400 0.372 0.000 0.805 120 E CB -0.129 29.882 29.700 0.518 0.000 0.744 120 E HN 0.399 nan 8.360 nan 0.000 0.451 121 R N 0.358 121.059 120.500 0.336 0.000 2.091 121 R HA -0.137 4.203 4.340 0.001 0.000 0.238 121 R C 2.356 178.809 176.300 0.255 0.000 1.136 121 R CA 2.003 58.284 56.100 0.303 0.000 0.959 121 R CB 0.047 30.482 30.300 0.224 0.000 0.856 121 R HN 0.086 nan 8.270 nan 0.000 0.437 122 K N -1.124 119.409 120.400 0.221 0.000 2.097 122 K HA -0.204 4.117 4.320 0.001 0.000 0.205 122 K C 1.936 178.683 176.600 0.246 0.000 1.050 122 K CA 1.467 57.887 56.287 0.220 0.000 0.938 122 K CB -0.284 32.321 32.500 0.174 0.000 0.718 122 K HN 0.243 nan 8.250 nan 0.000 0.442 123 Y N 0.268 120.592 120.300 0.040 0.000 2.097 123 Y HA -0.269 4.282 4.550 0.001 0.000 0.282 123 Y C 1.633 177.221 175.900 -0.519 0.000 1.152 123 Y CA 1.616 59.425 58.100 -0.485 0.000 1.136 123 Y CB -0.483 37.204 38.460 -1.289 0.000 0.975 123 Y HN 0.067 nan 8.280 nan 0.000 0.498 124 W N 0.898 122.058 121.300 -0.233 0.000 2.525 124 W HA -0.040 4.621 4.660 0.001 0.000 0.259 124 W C 2.472 178.869 176.519 -0.203 0.000 1.253 124 W CA 1.211 58.386 57.345 -0.283 0.000 1.262 124 W CB -0.060 29.393 29.460 -0.011 0.000 1.122 124 W HN 0.009 nan 8.180 nan 0.000 0.607 125 K N 0.000 120.447 120.400 0.078 0.000 2.314 125 K HA 0.007 4.327 4.320 0.001 0.000 0.198 125 K C 1.055 177.694 176.600 0.066 0.000 1.045 125 K CA 0.782 57.133 56.287 0.107 0.000 0.988 125 K CB -0.023 32.573 32.500 0.160 0.000 0.783 125 K HN 0.062 nan 8.250 nan 0.000 0.484 126 N N 0.694 119.378 118.700 -0.027 0.000 2.200 126 N HA 0.057 4.798 4.740 0.001 0.000 0.224 126 N C 1.148 176.527 175.510 -0.218 0.000 1.179 126 N CA -0.012 53.098 53.050 0.100 0.000 0.877 126 N CB 0.693 39.331 38.487 0.252 0.000 1.072 126 N HN 0.140 nan 8.380 nan 0.000 0.519 127 L N 0.892 121.790 121.223 -0.542 0.000 2.079 127 L HA -0.132 4.209 4.340 0.001 0.000 0.210 127 L C 1.959 178.488 176.870 -0.568 0.000 1.081 127 L CA 1.438 55.827 54.840 -0.753 0.000 0.752 127 L CB -0.326 41.050 42.059 -1.139 0.000 0.896 127 L HN 0.223 nan 8.230 nan 0.000 0.433 128 T N -3.937 110.270 114.554 -0.577 0.000 3.188 128 T HA 0.124 4.474 4.350 0.001 0.000 0.250 128 T C 0.572 174.963 174.700 -0.514 0.000 1.077 128 T CA -0.290 61.523 62.100 -0.479 0.000 0.967 128 T CB -0.179 68.466 68.868 -0.372 0.000 1.006 128 T HN -0.061 nan 8.240 nan 0.000 0.552 129 F N 1.319 121.205 119.950 -0.107 0.000 2.681 129 F HA 0.502 5.029 4.527 0.001 0.000 0.171 129 F C 1.105 176.858 175.800 -0.079 0.000 1.088 129 F CA -1.731 56.226 58.000 -0.072 0.000 0.948 129 F CB -0.806 38.161 39.000 -0.055 0.000 2.226 129 F HN -0.207 nan 8.300 nan 0.000 0.648 130 V N 1.640 121.652 119.914 0.164 0.000 2.617 130 V HA 0.212 4.333 4.120 0.001 0.000 0.304 130 V C 0.250 176.357 176.094 0.022 0.000 1.040 130 V CA -0.705 61.619 62.300 0.039 0.000 1.149 130 V CB -0.235 31.552 31.823 -0.060 0.000 0.914 130 V HN 0.572 nan 8.190 nan 0.000 0.487 131 A N 9.079 131.924 122.820 0.042 0.000 2.354 131 A HA 0.603 4.924 4.320 0.001 0.000 0.281 131 A C -1.825 175.839 177.584 0.133 0.000 1.174 131 A CA -1.297 50.754 52.037 0.022 0.000 0.828 131 A CB 0.013 19.010 19.000 -0.005 0.000 1.099 131 A HN 0.691 nan 8.150 nan 0.000 0.516 132 P HA 0.420 nan 4.420 nan 0.000 0.276 132 P C -0.747 176.567 177.300 0.023 0.000 1.244 132 P CA -0.149 62.992 63.100 0.068 0.000 0.801 132 P CB 0.965 32.624 31.700 -0.069 0.000 1.006 133 I N 1.587 122.145 120.570 -0.020 0.000 2.389 133 I HA 0.245 4.415 4.170 0.001 0.000 0.288 133 I C -0.465 175.871 176.117 0.364 0.000 0.999 133 I CA -0.909 60.445 61.300 0.091 0.000 1.129 133 I CB 1.194 39.174 38.000 -0.032 0.000 1.288 133 I HN 0.269 nan 8.210 nan 0.000 0.444 134 Y N 4.425 124.853 120.300 0.213 0.000 2.331 134 Y HA 0.529 5.080 4.550 0.001 0.000 0.338 134 Y C 0.569 176.540 175.900 0.118 0.000 0.992 134 Y CA -1.783 56.448 58.100 0.218 0.000 1.121 134 Y CB 2.024 40.557 38.460 0.122 0.000 1.184 134 Y HN 0.559 nan 8.280 nan 0.000 0.469 135 G N 4.652 113.559 108.800 0.179 0.000 3.161 135 G HA2 0.526 4.486 3.960 0.001 0.000 0.293 135 G HA3 0.526 4.486 3.960 0.001 0.000 0.293 135 G C -0.480 174.289 174.900 -0.218 0.000 0.893 135 G CA -0.064 44.945 45.100 -0.151 0.000 1.756 135 G HN 0.770 nan 8.290 nan 0.000 0.549 136 A N 2.041 124.651 122.820 -0.350 0.000 2.294 136 A HA 0.682 5.003 4.320 0.001 0.000 0.330 136 A C 0.509 177.768 177.584 -0.542 0.000 1.133 136 A CA -0.483 51.209 52.037 -0.576 0.000 0.836 136 A CB 0.664 19.296 19.000 -0.613 0.000 1.190 136 A HN 0.558 nan 8.150 nan 0.000 0.492 137 D N -0.431 119.395 120.400 -0.957 0.000 2.723 137 D HA -0.140 4.500 4.640 0.001 0.000 0.236 137 D C -0.478 175.669 176.300 -0.254 0.000 1.138 137 D CA 1.129 54.747 54.000 -0.637 0.000 0.676 137 D CB -1.304 39.258 40.800 -0.397 0.000 1.069 137 D HN 0.527 nan 8.370 nan 0.000 0.430 138 I N 0.632 121.053 120.570 -0.247 0.000 2.342 138 I HA 0.084 4.255 4.170 0.001 0.000 0.291 138 I C 0.918 177.066 176.117 0.052 0.000 1.010 138 I CA -0.473 60.799 61.300 -0.047 0.000 1.308 138 I CB 0.669 38.646 38.000 -0.038 0.000 1.400 138 I HN -0.169 nan 8.210 nan 0.000 0.488 139 N N 4.582 123.311 118.700 0.048 0.000 2.447 139 N HA 0.456 5.197 4.740 0.001 0.000 0.263 139 N C 0.128 175.575 175.510 -0.105 0.000 1.226 139 N CA 0.677 53.655 53.050 -0.120 0.000 0.906 139 N CB 0.682 39.116 38.487 -0.089 0.000 1.060 139 N HN 0.910 nan 8.380 nan 0.000 0.468 140 G N -0.146 108.557 108.800 -0.161 0.000 2.353 140 G HA2 0.263 4.223 3.960 0.001 0.000 0.308 140 G HA3 0.263 4.223 3.960 0.001 0.000 0.308 140 G C -1.572 173.308 174.900 -0.033 0.000 1.418 140 G CA -0.828 44.227 45.100 -0.074 0.000 0.966 140 G HN 0.524 nan 8.290 nan 0.000 0.638 141 S N -1.402 114.308 115.700 0.017 0.000 2.568 141 S HA 0.726 5.197 4.470 0.001 0.000 0.293 141 S C 0.781 175.462 174.600 0.135 0.000 1.089 141 S CA -0.163 58.096 58.200 0.100 0.000 0.945 141 S CB 1.331 64.564 63.200 0.055 0.000 1.077 141 S HN 1.612 nan 8.310 nan 0.000 0.485 142 I N 0.287 120.977 120.570 0.200 0.000 4.009 142 I HA 0.472 4.642 4.170 0.001 0.000 0.331 142 I C -0.829 175.375 176.117 0.146 0.000 1.462 142 I CA -0.608 60.757 61.300 0.108 0.000 1.117 142 I CB -0.220 37.786 38.000 0.009 0.000 1.091 142 I HN 0.395 nan 8.210 nan 0.000 0.410 143 Y N 3.104 123.448 120.300 0.075 0.000 2.597 143 Y HA 0.063 4.614 4.550 0.001 0.000 0.336 143 Y C 0.971 176.866 175.900 -0.008 0.000 1.216 143 Y CA 0.268 58.404 58.100 0.060 0.000 1.463 143 Y CB -0.006 38.507 38.460 0.089 0.000 1.303 143 Y HN 0.195 nan 8.280 nan 0.000 0.576 144 D N 1.745 122.178 120.400 0.055 0.000 2.419 144 D HA 0.125 4.766 4.640 0.001 0.000 0.236 144 D C 0.322 176.662 176.300 0.066 0.000 1.165 144 D CA 0.274 54.283 54.000 0.014 0.000 0.882 144 D CB 0.445 41.212 40.800 -0.055 0.000 1.201 144 D HN 0.696 nan 8.370 nan 0.000 0.443 145 E N -0.139 120.082 120.200 0.035 0.000 2.413 145 E HA 0.404 4.755 4.350 0.001 0.000 0.263 145 E C 1.304 177.926 176.600 0.036 0.000 1.015 145 E CA -0.028 56.393 56.400 0.034 0.000 0.916 145 E CB 0.030 29.739 29.700 0.015 0.000 0.947 145 E HN 0.716 nan 8.360 nan 0.000 0.440 146 G N 0.367 109.193 108.800 0.044 0.000 2.175 146 G HA2 -0.218 3.743 3.960 0.001 0.000 0.244 146 G HA3 -0.218 3.743 3.960 0.001 0.000 0.244 146 G C 0.524 175.471 174.900 0.078 0.000 0.982 146 G CA 0.116 45.244 45.100 0.045 0.000 0.641 146 G HN 1.376 nan 8.290 nan 0.000 0.527 147 V N 1.933 121.919 119.914 0.120 0.000 2.415 147 V HA 0.287 4.407 4.120 0.001 0.000 0.267 147 V C 0.767 176.993 176.094 0.220 0.000 1.042 147 V CA 0.530 62.951 62.300 0.201 0.000 1.000 147 V CB 1.341 33.334 31.823 0.283 0.000 1.015 147 V HN 0.269 nan 8.190 nan 0.000 0.478 148 D N 2.775 123.294 120.400 0.198 0.000 2.379 148 D HA 0.082 4.723 4.640 0.001 0.000 0.208 148 D C 0.473 176.848 176.300 0.126 0.000 1.065 148 D CA 0.215 54.288 54.000 0.122 0.000 0.848 148 D CB 0.648 41.490 40.800 0.071 0.000 0.949 148 D HN 0.607 nan 8.370 nan 0.000 0.509 149 E N -0.132 120.227 120.200 0.264 0.000 2.200 149 E HA 0.178 4.528 4.350 0.001 0.000 0.283 149 E C -0.430 176.346 176.600 0.294 0.000 1.015 149 E CA -0.572 55.939 56.400 0.185 0.000 0.819 149 E CB 0.356 30.133 29.700 0.128 0.000 1.081 149 E HN -0.029 nan 8.360 nan 0.000 0.397 150 W N 1.442 122.540 121.300 -0.336 0.000 6.170 150 W HA -0.264 4.397 4.660 0.001 0.000 0.394 150 W C 0.055 176.465 176.519 -0.181 0.000 1.480 150 W CA 0.278 57.364 57.345 -0.432 0.000 1.027 150 W CB -1.569 27.509 29.460 -0.636 0.000 2.638 150 W HN 0.448 nan 8.180 nan 0.000 1.547 151 N N 1.558 120.197 118.700 -0.102 0.000 2.399 151 N HA 0.135 4.876 4.740 0.001 0.000 0.259 151 N C 1.170 176.382 175.510 -0.496 0.000 1.160 151 N CA 0.153 52.986 53.050 -0.362 0.000 0.946 151 N CB 0.271 38.631 38.487 -0.212 0.000 1.156 151 N HN 0.271 nan 8.380 nan 0.000 0.489 152 I N 2.524 122.730 120.570 -0.606 0.000 2.423 152 I HA -0.293 3.878 4.170 0.001 0.000 0.254 152 I C 1.974 177.916 176.117 -0.291 0.000 1.151 152 I CA 1.048 62.138 61.300 -0.350 0.000 1.421 152 I CB -0.000 37.925 38.000 -0.124 0.000 1.079 152 I HN 0.587 nan 8.210 nan 0.000 0.431 153 A N 1.120 123.749 122.820 -0.320 0.000 2.066 153 A HA -0.040 4.281 4.320 0.001 0.000 0.218 153 A C 1.050 178.521 177.584 -0.188 0.000 1.157 153 A CA 0.652 52.562 52.037 -0.213 0.000 0.670 153 A CB -0.180 18.713 19.000 -0.179 0.000 0.804 153 A HN 0.548 nan 8.150 nan 0.000 0.453 154 R N -0.786 119.579 120.500 -0.226 0.000 2.984 154 R HA 0.468 4.809 4.340 0.001 0.000 0.252 154 R C -0.702 175.450 176.300 -0.246 0.000 1.842 154 R CA -0.292 55.694 56.100 -0.190 0.000 1.389 154 R CB -0.297 29.921 30.300 -0.137 0.000 1.454 154 R HN 0.130 nan 8.270 nan 0.000 0.578 155 L N 0.571 121.611 121.223 -0.305 0.000 2.509 155 L HA 0.118 4.459 4.340 0.001 0.000 0.222 155 L C 0.020 176.734 176.870 -0.260 0.000 1.123 155 L CA -0.156 54.428 54.840 -0.427 0.000 0.856 155 L CB -0.115 41.534 42.059 -0.684 0.000 0.985 155 L HN 0.634 nan 8.230 nan 0.000 0.456 156 N N 1.588 120.186 118.700 -0.171 0.000 2.696 156 N HA -0.142 4.599 4.740 0.001 0.000 0.256 156 N C 0.273 175.727 175.510 -0.093 0.000 1.031 156 N CA 1.209 54.195 53.050 -0.107 0.000 0.730 156 N CB -0.943 37.486 38.487 -0.097 0.000 0.894 156 N HN 0.512 nan 8.380 nan 0.000 0.544 157 T N -4.812 109.692 114.554 -0.082 0.000 2.923 157 T HA 0.473 4.823 4.350 0.001 0.000 0.281 157 T C 1.609 176.299 174.700 -0.017 0.000 0.995 157 T CA -0.384 61.680 62.100 -0.061 0.000 0.985 157 T CB 1.532 70.380 68.868 -0.033 0.000 1.114 157 T HN -0.149 nan 8.240 nan 0.000 0.548 158 V N 0.774 120.672 119.914 -0.027 0.000 2.363 158 V HA -0.168 3.952 4.120 0.001 0.000 0.254 158 V C 2.607 178.810 176.094 0.181 0.000 1.074 158 V CA 1.786 64.100 62.300 0.024 0.000 1.069 158 V CB -1.060 30.693 31.823 -0.116 0.000 0.659 158 V HN 0.757 nan 8.190 nan 0.000 0.455 159 L N -0.193 121.103 121.223 0.122 0.000 2.042 159 L HA -0.193 4.148 4.340 0.001 0.000 0.210 159 L C 2.171 179.107 176.870 0.110 0.000 1.076 159 L CA 2.105 57.038 54.840 0.155 0.000 0.749 159 L CB -0.947 41.117 42.059 0.008 0.000 0.893 159 L HN 0.375 nan 8.230 nan 0.000 0.432 160 D N -1.332 119.096 120.400 0.047 0.000 2.149 160 D HA -0.104 4.537 4.640 0.001 0.000 0.201 160 D C 2.349 178.668 176.300 0.031 0.000 0.972 160 D CA 1.053 55.065 54.000 0.020 0.000 0.835 160 D CB 0.014 40.802 40.800 -0.019 0.000 0.966 160 D HN 0.167 nan 8.370 nan 0.000 0.476 161 V N 0.802 120.750 119.914 0.057 0.000 2.295 161 V HA -0.203 3.918 4.120 0.001 0.000 0.246 161 V C 2.707 178.831 176.094 0.051 0.000 1.049 161 V CA 1.024 63.365 62.300 0.068 0.000 1.024 161 V CB -0.522 31.383 31.823 0.136 0.000 0.648 161 V HN 0.045 nan 8.190 nan 0.000 0.447 162 V N -0.091 119.857 119.914 0.058 0.000 2.332 162 V HA -0.323 3.798 4.120 0.001 0.000 0.248 162 V C 2.490 178.567 176.094 -0.029 0.000 1.055 162 V CA 2.491 64.763 62.300 -0.047 0.000 1.038 162 V CB -0.491 31.197 31.823 -0.225 0.000 0.651 162 V HN 0.693 nan 8.190 nan 0.000 0.450 163 E N -0.111 120.098 120.200 0.015 0.000 2.051 163 E HA -0.235 4.116 4.350 0.001 0.000 0.192 163 E C 2.254 178.855 176.600 0.001 0.000 0.991 163 E CA 1.876 58.285 56.400 0.015 0.000 0.799 163 E CB -0.068 29.648 29.700 0.027 0.000 0.748 163 E HN 0.720 nan 8.360 nan 0.000 0.449 164 E N -0.027 120.173 120.200 0.000 0.000 2.102 164 E HA -0.030 4.321 4.350 0.001 0.000 0.190 164 E C 1.882 178.475 176.600 -0.012 0.000 0.971 164 E CA 1.175 57.572 56.400 -0.006 0.000 0.821 164 E CB -1.005 28.690 29.700 -0.008 0.000 0.777 164 E HN 0.526 nan 8.360 nan 0.000 0.460 165 E N -0.608 119.584 120.200 -0.013 0.000 2.158 165 E HA 0.011 4.361 4.350 0.001 0.000 0.191 165 E C 1.949 178.529 176.600 -0.035 0.000 0.982 165 E CA 1.243 57.630 56.400 -0.023 0.000 0.823 165 E CB -0.785 28.902 29.700 -0.022 0.000 0.766 165 E HN 0.659 nan 8.360 nan 0.000 0.468 166 C N -0.896 118.380 119.300 -0.040 0.000 3.183 166 C HA 0.610 5.071 4.460 0.001 0.000 0.285 166 C C 1.908 176.876 174.990 -0.037 0.000 1.313 166 C CA -0.327 58.659 59.018 -0.054 0.000 1.711 166 C CB -0.096 27.591 27.740 -0.088 0.000 2.135 166 C HN 0.939 nan 8.230 nan 0.000 0.651 167 G N 2.033 110.819 108.800 -0.023 0.000 2.273 167 G HA2 -0.205 3.756 3.960 0.001 0.000 0.280 167 G HA3 -0.205 3.756 3.960 0.001 0.000 0.280 167 G C -0.226 174.673 174.900 -0.002 0.000 1.047 167 G CA 0.088 45.182 45.100 -0.010 0.000 0.869 167 G HN 0.494 nan 8.290 nan 0.000 0.502 168 I N 0.154 120.720 120.570 -0.007 0.000 2.460 168 I HA 0.449 4.620 4.170 0.001 0.000 0.298 168 I C 0.847 176.987 176.117 0.039 0.000 0.989 168 I CA -0.786 60.520 61.300 0.011 0.000 1.173 168 I CB 1.614 39.602 38.000 -0.020 0.000 1.338 168 I HN 0.159 nan 8.210 nan 0.000 0.456 169 S N 4.855 120.591 115.700 0.060 0.000 2.481 169 S HA 0.226 4.697 4.470 0.001 0.000 0.276 169 S C 0.974 175.638 174.600 0.106 0.000 1.247 169 S CA -0.455 57.788 58.200 0.073 0.000 1.053 169 S CB 0.171 63.414 63.200 0.071 0.000 0.925 169 S HN 0.382 nan 8.310 nan 0.000 0.491 170 I N 3.639 124.268 120.570 0.099 0.000 3.603 170 I HA 0.179 4.349 4.170 0.001 0.000 0.297 170 I C 1.100 177.281 176.117 0.105 0.000 1.269 170 I CA 0.617 61.991 61.300 0.123 0.000 1.361 170 I CB -0.926 37.137 38.000 0.104 0.000 1.063 170 I HN 0.760 nan 8.210 nan 0.000 0.448 171 E N -0.367 119.888 120.200 0.091 0.000 4.217 171 E HA -0.180 4.171 4.350 0.001 0.000 0.365 171 E C 1.148 177.801 176.600 0.089 0.000 0.647 171 E CA 0.753 57.206 56.400 0.089 0.000 1.399 171 E CB -1.974 27.787 29.700 0.101 0.000 1.766 171 E HN 0.493 nan 8.360 nan 0.000 0.394 172 G N 0.375 109.222 108.800 0.077 0.000 2.246 172 G HA2 -0.343 3.618 3.960 0.001 0.000 0.273 172 G HA3 -0.343 3.618 3.960 0.001 0.000 0.273 172 G C 0.788 175.768 174.900 0.133 0.000 1.055 172 G CA 0.563 45.714 45.100 0.084 0.000 0.851 172 G HN 0.365 nan 8.290 nan 0.000 0.500 173 V N 0.407 120.380 119.914 0.099 0.000 2.878 173 V HA -0.015 4.105 4.120 0.001 0.000 0.250 173 V C 2.065 178.207 176.094 0.080 0.000 1.075 173 V CA 1.898 64.256 62.300 0.097 0.000 1.096 173 V CB -0.057 31.793 31.823 0.045 0.000 0.724 173 V HN 0.780 nan 8.190 nan 0.000 0.467 174 N N 0.491 119.216 118.700 0.042 0.000 2.295 174 N HA 0.000 4.741 4.740 0.001 0.000 0.221 174 N C 0.366 175.859 175.510 -0.027 0.000 1.129 174 N CA 0.337 53.392 53.050 0.009 0.000 0.836 174 N CB -0.460 38.022 38.487 -0.008 0.000 1.040 174 N HN 0.531 nan 8.380 nan 0.000 0.494 175 T N -1.904 112.629 114.554 -0.036 0.000 2.902 175 T HA 0.498 4.849 4.350 0.001 0.000 0.283 175 T C -2.944 171.587 174.700 -0.281 0.000 1.009 175 T CA -1.991 60.005 62.100 -0.173 0.000 1.051 175 T CB 2.230 70.960 68.868 -0.229 0.000 0.999 175 T HN -0.038 nan 8.240 nan 0.000 0.474 176 P HA 0.327 nan 4.420 nan 0.000 0.279 176 P C -1.500 175.549 177.300 -0.418 0.000 1.239 176 P CA -0.445 62.528 63.100 -0.211 0.000 0.789 176 P CB 0.312 31.938 31.700 -0.123 0.000 0.933 177 Y N 0.833 121.156 120.300 0.038 0.000 2.485 177 Y HA 0.476 5.027 4.550 0.001 0.000 0.345 177 Y C 0.444 176.289 175.900 -0.091 0.000 0.998 177 Y CA -0.939 57.119 58.100 -0.071 0.000 1.059 177 Y CB 1.890 40.280 38.460 -0.117 0.000 1.234 177 Y HN 0.105 nan 8.280 nan 0.000 0.461 178 L N 2.947 124.088 121.223 -0.138 0.000 2.325 178 L HA 0.521 4.861 4.340 0.001 0.000 0.278 178 L C -1.494 175.027 176.870 -0.581 0.000 1.023 178 L CA -0.971 53.729 54.840 -0.234 0.000 0.811 178 L CB 1.353 43.304 42.059 -0.180 0.000 1.249 178 L HN 0.585 nan 8.230 nan 0.000 0.431 179 Y N 1.736 121.771 120.300 -0.442 0.000 2.322 179 Y HA 0.401 4.952 4.550 0.001 0.000 0.324 179 Y C -0.720 174.866 175.900 -0.524 0.000 1.027 179 Y CA -0.536 57.317 58.100 -0.412 0.000 1.179 179 Y CB 1.298 39.570 38.460 -0.314 0.000 1.136 179 Y HN 0.264 nan 8.280 nan 0.000 0.449 180 F N 2.206 122.102 119.950 -0.090 0.000 2.371 180 F HA 0.626 5.153 4.527 0.001 0.000 0.363 180 F C 0.943 176.848 175.800 0.175 0.000 1.122 180 F CA -0.726 57.187 58.000 -0.146 0.000 1.129 180 F CB 1.131 39.870 39.000 -0.436 0.000 1.173 180 F HN 0.567 nan 8.300 nan 0.000 0.489 181 G N 3.846 112.867 108.800 0.368 0.000 2.461 181 G HA2 0.728 4.689 3.960 0.001 0.000 0.329 181 G HA3 0.728 4.689 3.960 0.001 0.000 0.329 181 G C -0.794 174.374 174.900 0.447 0.000 1.170 181 G CA -0.902 44.396 45.100 0.330 0.000 0.935 181 G HN 0.639 nan 8.290 nan 0.000 0.492 182 M N -0.121 119.649 119.600 0.282 0.000 2.745 182 M HA 0.548 5.029 4.480 0.001 0.000 0.290 182 M C -0.387 176.037 176.300 0.206 0.000 1.262 182 M CA -1.222 54.236 55.300 0.263 0.000 0.795 182 M CB 2.206 34.879 32.600 0.122 0.000 1.758 182 M HN 0.633 nan 8.290 nan 0.000 0.461 183 W N 2.469 123.834 121.300 0.108 0.000 2.343 183 W HA 0.064 4.725 4.660 0.001 0.000 0.337 183 W C -0.060 176.498 176.519 0.065 0.000 1.320 183 W CA 0.925 58.327 57.345 0.095 0.000 1.290 183 W CB 0.492 30.010 29.460 0.096 0.000 1.206 183 W HN 1.018 nan 8.180 nan 0.000 0.565 184 K N 1.056 120.945 120.400 -0.853 0.000 3.609 184 K HA -0.217 4.103 4.320 0.001 0.000 0.277 184 K C 0.588 176.945 176.600 -0.404 0.000 1.196 184 K CA 1.556 57.283 56.287 -0.933 0.000 1.022 184 K CB -1.685 30.120 32.500 -1.157 0.000 1.292 184 K HN 0.724 nan 8.250 nan 0.000 0.484 185 T N -0.035 114.319 114.554 -0.333 0.000 2.934 185 T HA 0.237 4.587 4.350 0.001 0.000 0.306 185 T C 0.267 174.749 174.700 -0.364 0.000 1.042 185 T CA 0.115 61.962 62.100 -0.421 0.000 1.145 185 T CB 1.278 69.656 68.868 -0.818 0.000 0.982 185 T HN 0.127 nan 8.240 nan 0.000 0.544 186 T N 3.282 117.698 114.554 -0.230 0.000 2.893 186 T HA 0.608 4.959 4.350 0.001 0.000 0.291 186 T C -0.751 174.006 174.700 0.094 0.000 1.028 186 T CA -0.730 61.302 62.100 -0.112 0.000 0.995 186 T CB 0.771 69.573 68.868 -0.111 0.000 1.051 186 T HN 0.648 nan 8.240 nan 0.000 0.470 187 F N 0.732 120.615 119.950 -0.112 0.000 2.449 187 F HA 0.881 5.408 4.527 0.001 0.000 0.342 187 F C 0.118 175.874 175.800 -0.073 0.000 1.127 187 F CA -1.827 56.135 58.000 -0.064 0.000 0.975 187 F CB 0.149 39.100 39.000 -0.081 0.000 1.146 187 F HN 0.648 nan 8.300 nan 0.000 0.444 188 A N 3.038 125.885 122.820 0.047 0.000 2.327 188 A HA 0.323 4.644 4.320 0.001 0.000 0.255 188 A C -0.702 176.946 177.584 0.106 0.000 1.099 188 A CA -0.634 51.413 52.037 0.016 0.000 0.801 188 A CB 0.203 19.263 19.000 0.100 0.000 1.062 188 A HN 0.877 nan 8.150 nan 0.000 0.496 189 W N 1.791 123.163 121.300 0.121 0.000 2.347 189 W HA 0.364 5.025 4.660 0.001 0.000 0.333 189 W C 0.879 177.525 176.519 0.212 0.000 1.383 189 W CA 1.477 58.883 57.345 0.103 0.000 1.283 189 W CB 0.243 29.692 29.460 -0.020 0.000 1.253 189 W HN 0.780 nan 8.180 nan 0.000 0.563 190 H N 0.384 119.657 119.070 0.338 0.000 3.003 190 H HA 0.443 4.999 4.556 0.001 0.000 0.327 190 H C -0.758 174.516 175.328 -0.089 0.000 1.353 190 H CA -0.885 55.278 56.048 0.192 0.000 1.142 190 H CB 0.787 30.568 29.762 0.032 0.000 1.864 190 H HN 0.258 nan 8.280 nan 0.000 0.529 191 T N -0.645 113.782 114.554 -0.211 0.000 2.936 191 T HA 0.351 4.702 4.350 0.001 0.000 0.282 191 T C 0.092 174.853 174.700 0.102 0.000 1.003 191 T CA -0.947 60.990 62.100 -0.272 0.000 1.005 191 T CB 1.956 70.569 68.868 -0.425 0.000 1.097 191 T HN 0.507 nan 8.240 nan 0.000 0.532 192 E N 1.235 121.510 120.200 0.125 0.000 2.392 192 E HA 0.176 4.526 4.350 0.001 0.000 0.256 192 E C -0.165 176.511 176.600 0.126 0.000 1.145 192 E CA -0.428 56.072 56.400 0.168 0.000 0.929 192 E CB 0.262 30.009 29.700 0.078 0.000 0.998 192 E HN 0.608 nan 8.360 nan 0.000 0.442 193 D N 2.052 122.517 120.400 0.108 0.000 2.571 193 D HA -0.105 4.535 4.640 0.001 0.000 0.231 193 D C 1.045 177.423 176.300 0.131 0.000 1.133 193 D CA 0.564 54.628 54.000 0.107 0.000 0.862 193 D CB 0.302 41.152 40.800 0.084 0.000 1.179 193 D HN 0.288 nan 8.370 nan 0.000 0.474 194 M N 1.064 120.772 119.600 0.181 0.000 2.811 194 M HA -0.270 4.211 4.480 0.001 0.000 0.183 194 M C -0.240 176.293 176.300 0.388 0.000 0.618 194 M CA 0.743 56.210 55.300 0.279 0.000 0.633 194 M CB -1.710 31.096 32.600 0.342 0.000 2.305 194 M HN 0.526 nan 8.290 nan 0.000 0.472 195 D N -0.251 120.308 120.400 0.265 0.000 2.772 195 D HA -0.185 4.456 4.640 0.001 0.000 0.233 195 D C 0.244 176.695 176.300 0.253 0.000 1.143 195 D CA 0.862 55.016 54.000 0.257 0.000 0.700 195 D CB -1.317 39.671 40.800 0.314 0.000 1.076 195 D HN 0.520 nan 8.370 nan 0.000 0.430 196 L N -0.673 120.584 121.223 0.056 0.000 2.475 196 L HA 0.151 4.492 4.340 0.001 0.000 0.250 196 L C 1.302 177.975 176.870 -0.328 0.000 1.224 196 L CA -0.294 54.337 54.840 -0.348 0.000 0.821 196 L CB 0.142 41.919 42.059 -0.469 0.000 1.141 196 L HN -0.065 nan 8.230 nan 0.000 0.494 197 Y N -0.488 119.394 120.300 -0.697 0.000 2.299 197 Y HA 0.297 4.848 4.550 0.001 0.000 0.335 197 Y C 0.685 176.166 175.900 -0.698 0.000 1.287 197 Y CA -0.239 57.352 58.100 -0.848 0.000 1.424 197 Y CB 0.985 38.385 38.460 -1.768 0.000 1.326 197 Y HN 0.559 nan 8.280 nan 0.000 0.567 198 S N 1.320 116.849 115.700 -0.284 0.000 2.595 198 S HA 0.757 5.228 4.470 0.001 0.000 0.281 198 S C -1.274 173.424 174.600 0.163 0.000 1.117 198 S CA -0.911 57.264 58.200 -0.042 0.000 0.873 198 S CB 1.966 65.191 63.200 0.041 0.000 1.108 198 S HN 0.674 nan 8.310 nan 0.000 0.477 199 I N 1.588 122.329 120.570 0.284 0.000 2.608 199 I HA 0.578 4.748 4.170 0.001 0.000 0.295 199 I C -1.677 174.603 176.117 0.272 0.000 1.049 199 I CA -0.589 60.894 61.300 0.305 0.000 1.063 199 I CB 1.875 40.030 38.000 0.259 0.000 1.248 199 I HN 0.852 nan 8.210 nan 0.000 0.424 200 N N 6.338 125.220 118.700 0.303 0.000 2.500 200 N HA 0.221 4.962 4.740 0.001 0.000 0.291 200 N C -2.246 173.423 175.510 0.265 0.000 1.092 200 N CA -0.301 52.902 53.050 0.255 0.000 0.890 200 N CB 1.735 40.366 38.487 0.239 0.000 1.466 200 N HN 0.585 nan 8.380 nan 0.000 0.507 201 Y N 3.726 124.048 120.300 0.037 0.000 2.331 201 Y HA 0.503 5.054 4.550 0.001 0.000 0.338 201 Y C -0.927 174.765 175.900 -0.346 0.000 0.992 201 Y CA -0.980 56.939 58.100 -0.300 0.000 1.121 201 Y CB 1.027 39.212 38.460 -0.459 0.000 1.184 201 Y HN 0.456 nan 8.280 nan 0.000 0.469 202 L N 7.406 128.042 121.223 -0.979 0.000 2.282 202 L HA 0.263 4.604 4.340 0.001 0.000 0.287 202 L C 0.848 177.128 176.870 -0.985 0.000 1.075 202 L CA 0.268 54.655 54.840 -0.756 0.000 0.839 202 L CB -0.302 41.466 42.059 -0.484 0.000 1.219 202 L HN 0.835 nan 8.230 nan 0.000 0.434 203 H N 4.933 123.605 119.070 -0.663 0.000 2.270 203 H HA -0.025 4.531 4.556 0.001 0.000 0.299 203 H C -0.065 175.010 175.328 -0.421 0.000 1.077 203 H CA 2.194 57.984 56.048 -0.429 0.000 1.294 203 H CB 0.079 29.634 29.762 -0.346 0.000 1.371 203 H HN 0.593 nan 8.280 nan 0.000 0.491 204 F N -3.014 116.708 119.950 -0.380 0.000 2.711 204 F HA 0.550 5.078 4.527 0.001 0.000 0.313 204 F C 0.369 176.022 175.800 -0.246 0.000 1.141 204 F CA -0.391 57.415 58.000 -0.323 0.000 0.941 204 F CB 1.019 39.772 39.000 -0.412 0.000 1.349 204 F HN 0.397 nan 8.300 nan 0.000 0.464 205 G N 0.734 109.608 108.800 0.122 0.000 2.582 205 G HA2 0.123 4.083 3.960 0.001 0.000 0.222 205 G HA3 0.123 4.083 3.960 0.001 0.000 0.222 205 G C -1.222 173.690 174.900 0.021 0.000 1.311 205 G CA -0.607 44.545 45.100 0.087 0.000 0.915 205 G HN 0.863 nan 8.290 nan 0.000 0.528 206 E N 0.989 121.221 120.200 0.052 0.000 2.392 206 E HA 0.453 4.803 4.350 0.001 0.000 0.256 206 E C -1.860 174.683 176.600 -0.095 0.000 1.145 206 E CA -1.256 55.179 56.400 0.058 0.000 0.929 206 E CB -0.023 29.784 29.700 0.177 0.000 0.998 206 E HN 0.288 nan 8.360 nan 0.000 0.442 207 P HA 0.107 nan 4.420 nan 0.000 0.275 207 P C -0.553 176.393 177.300 -0.590 0.000 1.270 207 P CA -0.005 62.795 63.100 -0.500 0.000 0.791 207 P CB 0.489 31.675 31.700 -0.857 0.000 1.089 208 K N 0.260 120.346 120.400 -0.524 0.000 2.507 208 K HA 0.432 4.752 4.320 0.001 0.000 0.252 208 K C -1.114 175.234 176.600 -0.419 0.000 0.943 208 K CA -0.338 55.693 56.287 -0.427 0.000 0.808 208 K CB 0.946 33.317 32.500 -0.215 0.000 1.142 208 K HN 0.278 nan 8.250 nan 0.000 0.426 209 S N 2.797 118.065 115.700 -0.720 0.000 2.554 209 S HA 0.493 4.964 4.470 0.001 0.000 0.278 209 S C -1.351 172.907 174.600 -0.570 0.000 1.242 209 S CA -0.526 57.290 58.200 -0.640 0.000 1.051 209 S CB 0.372 62.973 63.200 -0.998 0.000 0.986 209 S HN 0.431 nan 8.310 nan 0.000 0.502 210 W N 1.604 122.633 121.300 -0.452 0.000 2.819 210 W HA 0.553 5.214 4.660 0.001 0.000 0.337 210 W C -1.187 175.111 176.519 -0.367 0.000 1.077 210 W CA -0.743 56.445 57.345 -0.262 0.000 1.226 210 W CB 0.585 30.034 29.460 -0.018 0.000 1.419 210 W HN 0.541 nan 8.180 nan 0.000 0.502 211 Y N 1.541 121.953 120.300 0.187 0.000 2.420 211 Y HA 0.777 5.327 4.550 0.001 0.000 0.334 211 Y C 0.409 176.568 175.900 0.431 0.000 1.094 211 Y CA -1.273 57.007 58.100 0.300 0.000 1.126 211 Y CB 1.801 40.357 38.460 0.160 0.000 1.217 211 Y HN 0.462 nan 8.280 nan 0.000 0.462 212 A N 3.125 126.378 122.820 0.721 0.000 2.475 212 A HA 0.832 5.152 4.320 0.001 0.000 0.301 212 A C -1.446 176.507 177.584 0.615 0.000 1.059 212 A CA -0.688 51.738 52.037 0.648 0.000 0.710 212 A CB 1.066 20.329 19.000 0.438 0.000 1.288 212 A HN 0.733 nan 8.150 nan 0.000 0.408 213 I N 2.245 123.125 120.570 0.517 0.000 2.406 213 I HA 0.341 4.512 4.170 0.001 0.000 0.290 213 I C -2.418 173.831 176.117 0.220 0.000 0.999 213 I CA -2.341 59.159 61.300 0.334 0.000 1.124 213 I CB 2.476 40.587 38.000 0.185 0.000 1.289 213 I HN 0.360 nan 8.210 nan 0.000 0.441 214 P HA 0.033 nan 4.420 nan 0.000 0.262 214 P C -2.057 175.217 177.300 -0.044 0.000 1.182 214 P CA -0.765 62.355 63.100 0.034 0.000 0.761 214 P CB 0.103 31.784 31.700 -0.032 0.000 0.795 215 P HA -0.237 nan 4.420 nan 0.000 0.217 215 P C 1.142 178.184 177.300 -0.430 0.000 1.148 215 P CA 1.556 64.553 63.100 -0.172 0.000 0.834 215 P CB -0.307 31.357 31.700 -0.059 0.000 0.783 216 E N -1.559 118.402 120.200 -0.398 0.000 2.516 216 E HA -0.159 4.192 4.350 0.001 0.000 0.199 216 E C 0.606 177.072 176.600 -0.224 0.000 1.069 216 E CA 0.869 57.082 56.400 -0.311 0.000 0.876 216 E CB -0.736 28.827 29.700 -0.229 0.000 0.843 216 E HN 0.486 nan 8.360 nan 0.000 0.530 217 H N -0.900 118.176 119.070 0.009 0.000 2.923 217 H HA 0.248 4.804 4.556 0.001 0.000 0.268 217 H C 1.827 177.168 175.328 0.023 0.000 1.148 217 H CA -0.287 55.779 56.048 0.031 0.000 1.146 217 H CB 1.209 30.988 29.762 0.028 0.000 1.607 217 H HN 0.245 nan 8.280 nan 0.000 0.566 218 G N 1.766 110.640 108.800 0.123 0.000 2.476 218 G HA2 -0.281 3.680 3.960 0.001 0.000 0.218 218 G HA3 -0.281 3.680 3.960 0.001 0.000 0.218 218 G C 1.697 176.688 174.900 0.152 0.000 1.164 218 G CA 0.642 45.786 45.100 0.074 0.000 0.768 218 G HN 0.157 nan 8.290 nan 0.000 0.560 219 K N 0.301 120.866 120.400 0.275 0.000 2.211 219 K HA -0.017 4.304 4.320 0.001 0.000 0.204 219 K C 2.543 179.180 176.600 0.062 0.000 1.047 219 K CA 0.654 57.059 56.287 0.197 0.000 0.935 219 K CB -0.197 32.415 32.500 0.187 0.000 0.728 219 K HN 0.295 nan 8.250 nan 0.000 0.452 220 R N 0.270 120.793 120.500 0.038 0.000 2.119 220 R HA -0.029 4.312 4.340 0.001 0.000 0.222 220 R C 2.295 178.522 176.300 -0.122 0.000 1.088 220 R CA 0.426 56.508 56.100 -0.030 0.000 0.984 220 R CB -0.220 30.070 30.300 -0.016 0.000 0.884 220 R HN 0.039 nan 8.270 nan 0.000 0.447 221 L N 1.485 122.589 121.223 -0.199 0.000 2.027 221 L HA -0.141 4.200 4.340 0.001 0.000 0.206 221 L C 1.678 178.339 176.870 -0.347 0.000 1.074 221 L CA 1.840 56.450 54.840 -0.384 0.000 0.745 221 L CB -0.211 41.441 42.059 -0.678 0.000 0.898 221 L HN 0.106 nan 8.230 nan 0.000 0.433 222 E N -0.985 119.045 120.200 -0.283 0.000 2.085 222 E HA -0.265 4.086 4.350 0.001 0.000 0.194 222 E C 2.374 178.921 176.600 -0.088 0.000 0.994 222 E CA 1.439 57.730 56.400 -0.181 0.000 0.801 222 E CB -0.155 29.523 29.700 -0.037 0.000 0.743 222 E HN 0.285 nan 8.360 nan 0.000 0.453 223 R N 0.309 120.760 120.500 -0.081 0.000 2.081 223 R HA -0.101 4.239 4.340 0.001 0.000 0.235 223 R C 2.370 178.577 176.300 -0.155 0.000 1.131 223 R CA 1.137 57.188 56.100 -0.081 0.000 0.960 223 R CB -1.071 29.185 30.300 -0.073 0.000 0.856 223 R HN 0.243 nan 8.270 nan 0.000 0.436 224 L N 0.392 121.490 121.223 -0.210 0.000 2.017 224 L HA -0.002 4.338 4.340 0.001 0.000 0.208 224 L C 2.496 179.213 176.870 -0.256 0.000 1.073 224 L CA 2.340 56.974 54.840 -0.345 0.000 0.745 224 L CB -0.910 40.974 42.059 -0.291 0.000 0.894 224 L HN 0.311 nan 8.230 nan 0.000 0.432 225 A N -0.995 121.800 122.820 -0.041 0.000 1.892 225 A HA -0.329 3.992 4.320 0.001 0.000 0.218 225 A C 2.198 180.023 177.584 0.402 0.000 1.188 225 A CA 2.201 54.404 52.037 0.277 0.000 0.631 225 A CB -0.769 18.312 19.000 0.135 0.000 0.822 225 A HN 0.679 nan 8.150 nan 0.000 0.447 226 Q N -1.020 118.916 119.800 0.226 0.000 2.181 226 Q HA -0.119 4.222 4.340 0.001 0.000 0.205 226 Q C 2.182 178.180 176.000 -0.004 0.000 0.980 226 Q CA 1.152 57.070 55.803 0.192 0.000 0.862 226 Q CB -0.425 28.385 28.738 0.119 0.000 0.905 226 Q HN 0.719 nan 8.270 nan 0.000 0.429 227 G N -0.115 108.573 108.800 -0.186 0.000 2.402 227 G HA2 -0.200 3.760 3.960 0.001 0.000 0.216 227 G HA3 -0.200 3.760 3.960 0.001 0.000 0.216 227 G C 0.919 175.593 174.900 -0.376 0.000 1.162 227 G CA 0.385 45.267 45.100 -0.363 0.000 0.777 227 G HN 0.216 nan 8.290 nan 0.000 0.539 228 F N -0.340 119.449 119.950 -0.268 0.000 2.512 228 F HA 0.353 4.881 4.527 0.001 0.000 0.296 228 F C 0.634 175.943 175.800 -0.818 0.000 1.110 228 F CA -0.461 57.193 58.000 -0.577 0.000 1.446 228 F CB -0.014 38.528 39.000 -0.764 0.000 1.092 228 F HN 0.018 nan 8.300 nan 0.000 0.554 229 F N 0.417 120.405 119.950 0.063 0.000 2.597 229 F HA 0.348 4.876 4.527 0.001 0.000 0.336 229 F C -1.659 174.001 175.800 -0.233 0.000 1.432 229 F CA -2.181 55.758 58.000 -0.102 0.000 1.120 229 F CB -0.103 38.791 39.000 -0.177 0.000 1.253 229 F HN -0.233 nan 8.300 nan 0.000 0.546 230 P HA -0.204 nan 4.420 nan 0.000 0.219 230 P C 1.914 179.163 177.300 -0.086 0.000 1.146 230 P CA 1.291 64.351 63.100 -0.067 0.000 0.808 230 P CB 0.442 32.107 31.700 -0.059 0.000 0.779 231 S N 0.002 115.659 115.700 -0.071 0.000 2.363 231 S HA -0.145 4.326 4.470 0.001 0.000 0.218 231 S C 2.211 176.730 174.600 -0.136 0.000 1.035 231 S CA 2.056 60.215 58.200 -0.067 0.000 1.043 231 S CB -1.137 62.048 63.200 -0.024 0.000 0.986 231 S HN 0.109 nan 8.310 nan 0.000 0.423 232 S N 0.866 116.423 115.700 -0.238 0.000 2.381 232 S HA -0.182 4.288 4.470 0.001 0.000 0.230 232 S C 2.193 176.475 174.600 -0.530 0.000 1.052 232 S CA 1.756 59.674 58.200 -0.470 0.000 1.068 232 S CB -0.973 61.622 63.200 -1.008 0.000 0.918 232 S HN 0.643 nan 8.310 nan 0.000 0.448 233 S N 0.419 115.755 115.700 -0.607 0.000 2.383 233 S HA -0.150 4.320 4.470 0.001 0.000 0.227 233 S C 2.010 176.594 174.600 -0.027 0.000 1.026 233 S CA 1.469 59.554 58.200 -0.190 0.000 0.981 233 S CB -0.322 62.854 63.200 -0.040 0.000 0.818 233 S HN 0.519 nan 8.310 nan 0.000 0.472 234 Q N 0.100 119.866 119.800 -0.057 0.000 2.096 234 Q HA -0.040 4.301 4.340 0.001 0.000 0.204 234 Q C 1.934 177.944 176.000 0.016 0.000 0.982 234 Q CA 1.823 57.619 55.803 -0.012 0.000 0.850 234 Q CB -0.658 28.066 28.738 -0.022 0.000 0.901 234 Q HN 0.597 nan 8.270 nan 0.000 0.422 235 G N -1.608 107.203 108.800 0.018 0.000 2.777 235 G HA2 0.024 3.985 3.960 0.001 0.000 0.211 235 G HA3 0.024 3.985 3.960 0.001 0.000 0.211 235 G C -0.319 174.646 174.900 0.108 0.000 1.149 235 G CA 0.331 45.465 45.100 0.057 0.000 0.785 235 G HN 0.372 nan 8.290 nan 0.000 0.536 236 C N 0.362 119.740 119.300 0.131 0.000 2.871 236 C HA 0.397 4.858 4.460 0.001 0.000 0.378 236 C C 0.582 175.683 174.990 0.184 0.000 1.052 236 C CA -0.938 58.186 59.018 0.176 0.000 1.250 236 C CB 0.962 28.855 27.740 0.255 0.000 1.689 236 C HN 0.288 nan 8.230 nan 0.000 0.506 237 D N 2.977 123.460 120.400 0.139 0.000 2.123 237 D HA -0.054 4.587 4.640 0.001 0.000 0.196 237 D C 1.262 177.636 176.300 0.124 0.000 0.992 237 D CA 1.863 55.938 54.000 0.125 0.000 0.833 237 D CB 0.115 40.969 40.800 0.091 0.000 0.954 237 D HN 0.766 nan 8.370 nan 0.000 0.455 238 A N 0.248 123.122 122.820 0.090 0.000 3.219 238 A HA 0.303 4.624 4.320 0.001 0.000 0.314 238 A C 0.746 178.252 177.584 -0.131 0.000 1.081 238 A CA -0.651 51.393 52.037 0.012 0.000 0.995 238 A CB -0.975 18.054 19.000 0.048 0.000 1.067 238 A HN 0.174 nan 8.150 nan 0.000 0.533 239 F N -0.897 118.929 119.950 -0.207 0.000 2.293 239 F HA -0.048 4.479 4.527 0.001 0.000 0.300 239 F C 1.144 176.688 175.800 -0.427 0.000 1.086 239 F CA 0.950 58.633 58.000 -0.529 0.000 1.375 239 F CB -0.542 38.305 39.000 -0.256 0.000 1.045 239 F HN 0.260 nan 8.300 nan 0.000 0.516 240 L N 0.532 121.255 121.223 -0.832 0.000 2.353 240 L HA -0.101 4.240 4.340 0.001 0.000 0.220 240 L C 2.461 179.278 176.870 -0.089 0.000 1.133 240 L CA 0.918 55.496 54.840 -0.437 0.000 0.798 240 L CB -0.649 41.207 42.059 -0.338 0.000 0.922 240 L HN 0.183 nan 8.230 nan 0.000 0.445 241 R N -0.812 119.629 120.500 -0.098 0.000 2.280 241 R HA -0.087 4.254 4.340 0.001 0.000 0.207 241 R C 1.697 178.076 176.300 0.133 0.000 1.043 241 R CA 0.666 56.794 56.100 0.046 0.000 1.006 241 R CB -0.322 30.020 30.300 0.070 0.000 0.885 241 R HN 0.605 nan 8.270 nan 0.000 0.467 242 H N 0.542 119.661 119.070 0.080 0.000 2.546 242 H HA 0.060 4.617 4.556 0.001 0.000 0.277 242 H C 0.226 175.585 175.328 0.052 0.000 1.004 242 H CA 0.007 56.101 56.048 0.077 0.000 1.231 242 H CB 0.158 29.988 29.762 0.113 0.000 1.382 242 H HN -0.041 nan 8.280 nan 0.000 0.580 243 K N -0.420 120.070 120.400 0.150 0.000 3.125 243 K HA -0.215 4.105 4.320 0.001 0.000 0.268 243 K C 0.110 176.774 176.600 0.108 0.000 1.078 243 K CA 0.521 56.860 56.287 0.086 0.000 0.775 243 K CB -1.000 31.484 32.500 -0.027 0.000 1.253 243 K HN 0.452 nan 8.250 nan 0.000 0.486 244 M N -0.948 118.733 119.600 0.134 0.000 2.300 244 M HA 0.020 4.501 4.480 0.001 0.000 0.313 244 M C -0.105 176.249 176.300 0.089 0.000 0.988 244 M CA 0.275 55.649 55.300 0.123 0.000 1.012 244 M CB 1.280 33.973 32.600 0.156 0.000 1.586 244 M HN -0.032 nan 8.290 nan 0.000 0.562 245 T N 2.447 117.046 114.554 0.075 0.000 2.743 245 T HA 0.551 4.902 4.350 0.001 0.000 0.292 245 T C -0.624 174.203 174.700 0.213 0.000 0.972 245 T CA -0.336 61.773 62.100 0.015 0.000 0.967 245 T CB 1.178 69.979 68.868 -0.112 0.000 0.926 245 T HN -0.106 nan 8.240 nan 0.000 0.459 246 L N 4.552 125.953 121.223 0.296 0.000 2.307 246 L HA 0.611 4.952 4.340 0.001 0.000 0.284 246 L C -0.162 177.049 176.870 0.568 0.000 1.023 246 L CA -0.382 54.728 54.840 0.451 0.000 0.810 246 L CB 1.060 43.371 42.059 0.420 0.000 1.231 246 L HN 0.604 nan 8.230 nan 0.000 0.423 247 I N 1.699 122.646 120.570 0.628 0.000 2.478 247 I HA 0.348 4.518 4.170 0.001 0.000 0.287 247 I C 0.180 176.356 176.117 0.097 0.000 1.042 247 I CA -0.574 60.927 61.300 0.336 0.000 1.067 247 I CB 2.162 40.263 38.000 0.168 0.000 1.233 247 I HN 0.697 nan 8.210 nan 0.000 0.431 248 S N 6.659 122.099 115.700 -0.433 0.000 2.593 248 S HA 0.337 4.807 4.470 0.001 0.000 0.269 248 S C -1.595 172.545 174.600 -0.766 0.000 1.334 248 S CA -0.907 56.531 58.200 -1.271 0.000 1.015 248 S CB 0.855 63.139 63.200 -1.526 0.000 0.912 248 S HN 0.491 nan 8.310 nan 0.000 0.541 249 P HA -0.035 nan 4.420 nan 0.000 0.220 249 P C 1.408 178.535 177.300 -0.288 0.000 1.148 249 P CA 0.982 63.688 63.100 -0.657 0.000 0.803 249 P CB -0.212 31.310 31.700 -0.298 0.000 0.782 250 S N -0.023 115.507 115.700 -0.283 0.000 2.359 250 S HA -0.103 4.368 4.470 0.001 0.000 0.224 250 S C 2.091 176.635 174.600 -0.094 0.000 1.035 250 S CA 1.406 59.524 58.200 -0.137 0.000 1.018 250 S CB -1.140 61.962 63.200 -0.163 0.000 0.876 250 S HN -0.013 nan 8.310 nan 0.000 0.448 251 V N 2.105 121.933 119.914 -0.144 0.000 2.343 251 V HA -0.144 3.976 4.120 0.001 0.000 0.247 251 V C 2.149 178.310 176.094 0.113 0.000 1.051 251 V CA 1.440 63.742 62.300 0.002 0.000 1.036 251 V CB -0.744 31.024 31.823 -0.092 0.000 0.654 251 V HN 0.417 nan 8.190 nan 0.000 0.451 252 L N -0.544 120.645 121.223 -0.058 0.000 2.046 252 L HA -0.208 4.132 4.340 0.001 0.000 0.208 252 L C 2.598 179.557 176.870 0.149 0.000 1.077 252 L CA 1.772 56.596 54.840 -0.027 0.000 0.747 252 L CB -0.665 41.191 42.059 -0.338 0.000 0.896 252 L HN 0.276 nan 8.230 nan 0.000 0.432 253 K N 0.356 120.869 120.400 0.187 0.000 2.032 253 K HA -0.247 4.074 4.320 0.001 0.000 0.209 253 K C 2.167 178.805 176.600 0.063 0.000 1.048 253 K CA 1.621 58.026 56.287 0.196 0.000 0.927 253 K CB -0.156 32.454 32.500 0.182 0.000 0.712 253 K HN 0.125 nan 8.250 nan 0.000 0.441 254 K N 0.267 120.663 120.400 -0.007 0.000 2.063 254 K HA -0.179 4.142 4.320 0.001 0.000 0.208 254 K C 1.076 177.496 176.600 -0.301 0.000 1.048 254 K CA 1.569 57.744 56.287 -0.186 0.000 0.928 254 K CB -0.039 32.283 32.500 -0.297 0.000 0.713 254 K HN 0.163 nan 8.250 nan 0.000 0.442 255 Y N -0.166 120.144 120.300 0.017 0.000 2.532 255 Y HA 0.258 4.809 4.550 0.001 0.000 0.283 255 Y C 0.994 176.885 175.900 -0.015 0.000 1.181 255 Y CA 0.154 58.254 58.100 -0.001 0.000 1.256 255 Y CB 0.760 39.221 38.460 0.002 0.000 1.112 255 Y HN 0.307 nan 8.280 nan 0.000 0.521 256 G N 0.966 109.819 108.800 0.087 0.000 2.249 256 G HA2 -0.272 3.689 3.960 0.001 0.000 0.273 256 G HA3 -0.272 3.689 3.960 0.001 0.000 0.273 256 G C -0.151 174.772 174.900 0.037 0.000 1.036 256 G CA -0.100 45.029 45.100 0.048 0.000 0.824 256 G HN 0.182 nan 8.290 nan 0.000 0.504 257 I N 1.927 122.546 120.570 0.083 0.000 2.363 257 I HA 0.235 4.405 4.170 0.001 0.000 0.292 257 I C -1.475 174.742 176.117 0.166 0.000 1.075 257 I CA -3.101 58.230 61.300 0.051 0.000 1.333 257 I CB 0.224 38.218 38.000 -0.011 0.000 1.415 257 I HN -0.004 nan 8.210 nan 0.000 0.502 258 P HA 0.282 nan 4.420 nan 0.000 0.271 258 P C -0.889 176.587 177.300 0.293 0.000 1.216 258 P CA 0.214 63.385 63.100 0.117 0.000 0.771 258 P CB 0.588 32.310 31.700 0.037 0.000 0.864 259 F N -0.097 119.932 119.950 0.132 0.000 2.745 259 F HA 0.799 5.327 4.527 0.001 0.000 0.316 259 F C -1.639 174.295 175.800 0.223 0.000 1.155 259 F CA -1.128 56.997 58.000 0.209 0.000 0.937 259 F CB 1.254 40.412 39.000 0.263 0.000 1.361 259 F HN 0.151 nan 8.300 nan 0.000 0.472 260 D N 0.091 120.709 120.400 0.363 0.000 2.570 260 D HA 0.514 5.155 4.640 0.001 0.000 0.244 260 D C -1.851 174.707 176.300 0.430 0.000 1.178 260 D CA -0.540 53.583 54.000 0.205 0.000 0.881 260 D CB 2.661 43.546 40.800 0.140 0.000 1.453 260 D HN 0.857 nan 8.370 nan 0.000 0.447 261 K N 0.810 121.383 120.400 0.289 0.000 2.477 261 K HA 0.818 5.138 4.320 0.001 0.000 0.255 261 K C -1.290 175.387 176.600 0.128 0.000 0.952 261 K CA -0.937 55.490 56.287 0.234 0.000 0.826 261 K CB 2.372 35.026 32.500 0.257 0.000 1.331 261 K HN 0.458 nan 8.250 nan 0.000 0.437 262 I N 0.440 121.054 120.570 0.073 0.000 2.882 262 I HA 0.248 4.419 4.170 0.001 0.000 0.298 262 I C -1.737 174.394 176.117 0.024 0.000 1.462 262 I CA -0.296 61.036 61.300 0.053 0.000 1.000 262 I CB 2.871 40.887 38.000 0.027 0.000 1.340 262 I HN 0.814 nan 8.210 nan 0.000 0.462 263 T N 5.180 119.735 114.554 0.002 0.000 2.792 263 T HA 0.289 4.640 4.350 0.001 0.000 0.280 263 T C -0.822 173.830 174.700 -0.080 0.000 0.990 263 T CA -0.223 61.815 62.100 -0.103 0.000 0.960 263 T CB 1.240 69.933 68.868 -0.293 0.000 0.939 263 T HN 0.561 nan 8.240 nan 0.000 0.439 264 Q N 3.212 122.972 119.800 -0.066 0.000 2.256 264 Q HA 0.287 4.628 4.340 0.001 0.000 0.254 264 Q C -0.479 175.436 176.000 -0.142 0.000 0.916 264 Q CA -0.299 55.458 55.803 -0.076 0.000 0.932 264 Q CB 0.809 29.568 28.738 0.035 0.000 1.207 264 Q HN 0.620 nan 8.270 nan 0.000 0.426 265 E N 1.437 121.566 120.200 -0.119 0.000 2.281 265 E HA 0.553 4.903 4.350 0.001 0.000 0.257 265 E C -0.863 175.638 176.600 -0.164 0.000 0.971 265 E CA -1.015 55.316 56.400 -0.116 0.000 0.839 265 E CB 1.232 30.916 29.700 -0.027 0.000 1.238 265 E HN 0.777 nan 8.360 nan 0.000 0.412 266 A N 0.215 122.949 122.820 -0.142 0.000 2.565 266 A HA 0.348 4.668 4.320 0.001 0.000 0.237 266 A C 1.119 178.580 177.584 -0.204 0.000 1.053 266 A CA 0.989 52.913 52.037 -0.189 0.000 0.755 266 A CB -0.786 18.165 19.000 -0.082 0.000 0.980 266 A HN 0.846 nan 8.150 nan 0.000 0.506 267 G N 1.453 110.028 108.800 -0.374 0.000 2.148 267 G HA2 -0.207 3.753 3.960 0.001 0.000 0.254 267 G HA3 -0.207 3.753 3.960 0.001 0.000 0.254 267 G C -0.057 174.688 174.900 -0.258 0.000 0.981 267 G CA 0.665 45.599 45.100 -0.278 0.000 0.670 267 G HN 0.916 nan 8.290 nan 0.000 0.528 268 E N -0.847 119.106 120.200 -0.412 0.000 2.195 268 E HA 0.625 4.976 4.350 0.001 0.000 0.271 268 E C -0.582 175.868 176.600 -0.249 0.000 0.923 268 E CA -0.894 55.379 56.400 -0.211 0.000 0.790 268 E CB 0.956 30.583 29.700 -0.122 0.000 1.155 268 E HN 0.116 nan 8.360 nan 0.000 0.402 269 F N 2.371 122.375 119.950 0.091 0.000 2.394 269 F HA 0.327 4.854 4.527 0.001 0.000 0.340 269 F C 0.347 176.159 175.800 0.022 0.000 1.105 269 F CA -0.451 57.646 58.000 0.161 0.000 1.124 269 F CB 0.778 39.936 39.000 0.264 0.000 1.145 269 F HN 0.150 nan 8.300 nan 0.000 0.505 270 M N 4.693 124.366 119.600 0.122 0.000 2.456 270 M HA 0.511 4.992 4.480 0.001 0.000 0.324 270 M C -0.787 175.486 176.300 -0.045 0.000 1.124 270 M CA -0.560 54.630 55.300 -0.183 0.000 0.959 270 M CB 2.073 34.147 32.600 -0.876 0.000 1.692 270 M HN 0.414 nan 8.290 nan 0.000 0.444 271 I N 1.730 122.251 120.570 -0.081 0.000 2.447 271 I HA 0.333 4.503 4.170 0.001 0.000 0.287 271 I C 0.147 176.095 176.117 -0.281 0.000 1.023 271 I CA -0.571 60.675 61.300 -0.090 0.000 1.083 271 I CB 2.399 40.378 38.000 -0.035 0.000 1.245 271 I HN 0.717 nan 8.210 nan 0.000 0.434 272 T N 2.703 117.078 114.554 -0.299 0.000 2.902 272 T HA 0.667 5.018 4.350 0.001 0.000 0.283 272 T C -0.600 173.862 174.700 -0.397 0.000 1.009 272 T CA -0.368 61.575 62.100 -0.262 0.000 1.051 272 T CB 1.149 69.825 68.868 -0.321 0.000 0.999 272 T HN 0.159 nan 8.240 nan 0.000 0.474 273 F N 1.569 121.419 119.950 -0.168 0.000 2.497 273 F HA 0.543 5.070 4.527 0.001 0.000 0.331 273 F C -2.153 173.345 175.800 -0.504 0.000 1.060 273 F CA -2.806 54.937 58.000 -0.428 0.000 0.989 273 F CB 1.152 40.008 39.000 -0.240 0.000 1.245 273 F HN 0.374 nan 8.300 nan 0.000 0.486 274 P HA -0.123 nan 4.420 nan 0.000 0.258 274 P C -0.468 176.666 177.300 -0.277 0.000 1.172 274 P CA 0.967 63.727 63.100 -0.567 0.000 0.762 274 P CB -0.203 30.822 31.700 -1.126 0.000 0.764 275 Y N 1.771 121.949 120.300 -0.203 0.000 4.668 275 Y HA -0.226 4.325 4.550 0.001 0.000 0.234 275 Y C 0.727 176.556 175.900 -0.118 0.000 1.056 275 Y CA 1.329 59.363 58.100 -0.109 0.000 2.025 275 Y CB -1.730 36.822 38.460 0.153 0.000 1.613 275 Y HN 0.476 nan 8.280 nan 0.000 0.653 276 G N 1.194 109.931 108.800 -0.105 0.000 2.448 276 G HA2 0.352 4.312 3.960 0.001 0.000 0.309 276 G HA3 0.352 4.312 3.960 0.001 0.000 0.309 276 G C -0.652 174.279 174.900 0.053 0.000 1.027 276 G CA -0.348 44.756 45.100 0.006 0.000 1.104 276 G HN 0.257 nan 8.290 nan 0.000 0.428 277 Y N 3.655 123.982 120.300 0.045 0.000 2.526 277 Y HA 0.185 4.736 4.550 0.001 0.000 0.330 277 Y C 1.380 177.568 175.900 0.481 0.000 1.156 277 Y CA 0.360 58.548 58.100 0.147 0.000 1.419 277 Y CB 0.410 38.896 38.460 0.042 0.000 1.250 277 Y HN 0.673 nan 8.280 nan 0.000 0.540 278 H N 0.864 120.215 119.070 0.467 0.000 3.008 278 H HA 0.941 5.498 4.556 0.001 0.000 0.354 278 H C -1.559 173.692 175.328 -0.129 0.000 1.252 278 H CA -1.217 55.008 56.048 0.296 0.000 1.117 278 H CB 1.410 31.391 29.762 0.366 0.000 1.857 278 H HN 0.648 nan 8.280 nan 0.000 0.547 279 A N -0.016 122.543 122.820 -0.435 0.000 2.581 279 A HA 0.861 5.182 4.320 0.001 0.000 0.290 279 A C -0.407 176.483 177.584 -1.157 0.000 1.119 279 A CA -0.224 51.261 52.037 -0.921 0.000 0.670 279 A CB 1.480 19.571 19.000 -1.514 0.000 1.280 279 A HN 1.567 nan 8.150 nan 0.000 0.425 280 G N -1.670 106.044 108.800 -1.809 0.000 2.344 280 G HA2 0.661 4.622 3.960 0.001 0.000 0.282 280 G HA3 0.661 4.622 3.960 0.001 0.000 0.282 280 G C -1.287 172.916 174.900 -1.163 0.000 1.281 280 G CA 0.257 44.550 45.100 -1.345 0.000 0.877 280 G HN 2.207 nan 8.290 nan 0.000 0.494 281 F N -1.206 118.242 119.950 -0.837 0.000 2.668 281 F HA 0.736 5.264 4.527 0.001 0.000 0.309 281 F C -0.927 174.670 175.800 -0.337 0.000 1.117 281 F CA -1.576 56.031 58.000 -0.655 0.000 0.951 281 F CB 1.130 39.396 39.000 -1.223 0.000 1.323 281 F HN 0.394 nan 8.300 nan 0.000 0.451 282 N N 0.893 119.526 118.700 -0.112 0.000 2.498 282 N HA 0.189 4.930 4.740 0.001 0.000 0.287 282 N C 0.417 176.106 175.510 0.298 0.000 1.097 282 N CA -0.443 52.587 53.050 -0.033 0.000 0.973 282 N CB 1.089 39.525 38.487 -0.084 0.000 1.153 282 N HN 0.864 nan 8.380 nan 0.000 0.472 283 H N 0.383 119.514 119.070 0.101 0.000 2.495 283 H HA 0.080 4.637 4.556 0.001 0.000 0.287 283 H C 1.144 176.704 175.328 0.385 0.000 1.033 283 H CA 0.174 56.401 56.048 0.299 0.000 1.307 283 H CB 0.696 30.494 29.762 0.061 0.000 1.401 283 H HN 0.706 nan 8.280 nan 0.000 0.555 284 G N -0.101 108.939 108.800 0.399 0.000 2.335 284 G HA2 0.092 4.053 3.960 0.001 0.000 0.291 284 G HA3 0.092 4.053 3.960 0.001 0.000 0.291 284 G C -1.691 173.403 174.900 0.323 0.000 1.261 284 G CA -0.969 44.355 45.100 0.372 0.000 0.871 284 G HN 0.077 nan 8.290 nan 0.000 0.491 285 F N 2.855 122.933 119.950 0.213 0.000 2.612 285 F HA 0.423 4.951 4.527 0.001 0.000 0.389 285 F C 0.479 176.405 175.800 0.210 0.000 1.055 285 F CA 0.116 58.266 58.000 0.249 0.000 1.232 285 F CB -0.051 39.096 39.000 0.244 0.000 1.044 285 F HN 0.842 nan 8.300 nan 0.000 0.560 286 N N 4.239 122.627 118.700 -0.520 0.000 3.277 286 N HA 0.449 5.189 4.740 0.001 0.000 0.278 286 N C -1.956 173.078 175.510 -0.793 0.000 1.544 286 N CA -0.892 51.778 53.050 -0.635 0.000 0.869 286 N CB 1.408 39.696 38.487 -0.332 0.000 1.584 286 N HN 0.650 nan 8.380 nan 0.000 0.564 287 C N 0.409 119.142 119.300 -0.945 0.000 2.599 287 C HA 0.925 5.386 4.460 0.001 0.000 0.354 287 C C -1.033 173.550 174.990 -0.679 0.000 1.092 287 C CA -0.003 58.387 59.018 -1.047 0.000 1.280 287 C CB -0.351 26.454 27.740 -1.558 0.000 1.829 287 C HN 0.976 nan 8.230 nan 0.000 0.454 288 A N 4.377 126.937 122.820 -0.434 0.000 2.380 288 A HA 0.892 5.213 4.320 0.001 0.000 0.315 288 A C -1.018 176.583 177.584 0.028 0.000 1.101 288 A CA -0.407 51.516 52.037 -0.191 0.000 0.771 288 A CB 1.352 20.249 19.000 -0.171 0.000 1.287 288 A HN 0.917 nan 8.150 nan 0.000 0.436 289 E N 0.425 120.716 120.200 0.152 0.000 2.234 289 E HA 0.616 4.966 4.350 0.001 0.000 0.266 289 E C -0.724 176.042 176.600 0.276 0.000 0.877 289 E CA -0.386 56.184 56.400 0.282 0.000 0.758 289 E CB 1.523 31.497 29.700 0.457 0.000 1.170 289 E HN 0.860 nan 8.360 nan 0.000 0.415 290 S N 2.387 118.273 115.700 0.310 0.000 2.618 290 S HA 0.765 5.235 4.470 0.001 0.000 0.277 290 S C -0.710 174.051 174.600 0.268 0.000 1.138 290 S CA -0.614 57.745 58.200 0.264 0.000 0.844 290 S CB 2.209 65.518 63.200 0.181 0.000 1.127 290 S HN 0.452 nan 8.310 nan 0.000 0.474 291 T N 0.103 114.786 114.554 0.214 0.000 2.739 291 T HA 0.512 4.862 4.350 0.001 0.000 0.303 291 T C -1.763 173.037 174.700 0.167 0.000 1.389 291 T CA -0.721 61.496 62.100 0.194 0.000 1.001 291 T CB 1.194 70.117 68.868 0.093 0.000 1.436 291 T HN 0.825 nan 8.240 nan 0.000 0.500 292 N N 0.126 118.896 118.700 0.118 0.000 2.472 292 N HA 0.821 5.562 4.740 0.001 0.000 0.289 292 N C -1.056 174.481 175.510 0.044 0.000 1.156 292 N CA -0.648 52.414 53.050 0.019 0.000 0.940 292 N CB 1.249 39.708 38.487 -0.047 0.000 1.200 292 N HN 0.561 nan 8.380 nan 0.000 0.511 293 F N -1.468 118.379 119.950 -0.171 0.000 2.741 293 F HA 0.878 5.405 4.527 0.001 0.000 0.313 293 F C -1.686 173.894 175.800 -0.367 0.000 1.153 293 F CA -1.197 56.650 58.000 -0.254 0.000 0.931 293 F CB 0.870 39.724 39.000 -0.243 0.000 1.335 293 F HN 0.474 nan 8.300 nan 0.000 0.460 294 A N 0.643 123.331 122.820 -0.221 0.000 2.515 294 A HA 0.920 5.241 4.320 0.001 0.000 0.296 294 A C -0.747 176.735 177.584 -0.171 0.000 1.094 294 A CA -0.239 51.553 52.037 -0.409 0.000 0.718 294 A CB 1.536 20.079 19.000 -0.762 0.000 1.307 294 A HN 1.443 nan 8.150 nan 0.000 0.408 295 T N -2.422 112.100 114.554 -0.052 0.000 2.887 295 T HA 0.501 4.852 4.350 0.001 0.000 0.292 295 T C 0.795 175.540 174.700 0.076 0.000 1.087 295 T CA -0.004 62.074 62.100 -0.038 0.000 1.009 295 T CB 0.794 69.611 68.868 -0.085 0.000 1.203 295 T HN 0.704 nan 8.240 nan 0.000 0.518 296 V N 0.978 120.857 119.914 -0.059 0.000 2.380 296 V HA -0.169 3.952 4.120 0.001 0.000 0.251 296 V C 2.957 179.070 176.094 0.033 0.000 1.063 296 V CA 2.356 64.606 62.300 -0.082 0.000 1.055 296 V CB -0.966 30.793 31.823 -0.107 0.000 0.657 296 V HN 0.933 nan 8.190 nan 0.000 0.455 297 R N -1.245 119.313 120.500 0.097 0.000 2.152 297 R HA -0.245 4.095 4.340 0.001 0.000 0.232 297 R C 2.110 178.559 176.300 0.248 0.000 1.117 297 R CA 1.989 58.172 56.100 0.138 0.000 0.981 297 R CB -0.322 30.064 30.300 0.143 0.000 0.870 297 R HN 0.736 nan 8.270 nan 0.000 0.451 298 W N 0.852 122.226 121.300 0.124 0.000 2.467 298 W HA -0.046 4.615 4.660 0.001 0.000 0.275 298 W C 1.223 177.793 176.519 0.084 0.000 1.239 298 W CA 0.712 58.132 57.345 0.125 0.000 1.266 298 W CB -0.102 29.405 29.460 0.077 0.000 1.112 298 W HN -0.006 nan 8.180 nan 0.000 0.576 299 I N 1.085 121.417 120.570 -0.397 0.000 2.145 299 I HA -0.379 3.792 4.170 0.001 0.000 0.244 299 I C 2.086 177.816 176.117 -0.646 0.000 1.075 299 I CA 1.978 62.821 61.300 -0.762 0.000 1.332 299 I CB -0.676 37.126 38.000 -0.331 0.000 1.033 299 I HN -0.085 nan 8.210 nan 0.000 0.410 300 D N -0.073 120.108 120.400 -0.364 0.000 2.178 300 D HA -0.179 4.462 4.640 0.001 0.000 0.201 300 D C 2.080 178.229 176.300 -0.253 0.000 0.980 300 D CA 1.413 55.252 54.000 -0.267 0.000 0.842 300 D CB -0.198 40.420 40.800 -0.303 0.000 0.948 300 D HN 0.387 nan 8.370 nan 0.000 0.472 301 Y N 0.828 120.922 120.300 -0.343 0.000 2.200 301 Y HA -0.039 4.512 4.550 0.001 0.000 0.290 301 Y C 2.678 178.358 175.900 -0.368 0.000 1.137 301 Y CA 1.303 59.236 58.100 -0.278 0.000 1.163 301 Y CB -0.745 37.625 38.460 -0.151 0.000 0.988 301 Y HN -0.017 nan 8.280 nan 0.000 0.518 302 G N 0.223 108.622 108.800 -0.669 0.000 2.440 302 G HA2 -0.245 3.716 3.960 0.001 0.000 0.218 302 G HA3 -0.245 3.716 3.960 0.001 0.000 0.218 302 G C 1.525 176.293 174.900 -0.220 0.000 1.154 302 G CA 0.912 45.681 45.100 -0.551 0.000 0.767 302 G HN 0.352 nan 8.290 nan 0.000 0.552 303 K N -0.317 119.946 120.400 -0.230 0.000 2.439 303 K HA 0.155 4.475 4.320 0.001 0.000 0.197 303 K C 1.423 178.062 176.600 0.064 0.000 1.041 303 K CA 0.295 56.585 56.287 0.004 0.000 0.970 303 K CB 0.376 32.873 32.500 -0.005 0.000 0.773 303 K HN 0.262 nan 8.250 nan 0.000 0.479 304 V N 0.745 120.640 119.914 -0.033 0.000 3.477 304 V HA 0.186 4.306 4.120 0.001 0.000 0.297 304 V C 0.099 176.163 176.094 -0.050 0.000 1.433 304 V CA -0.231 62.025 62.300 -0.074 0.000 1.052 304 V CB 0.585 32.288 31.823 -0.199 0.000 0.895 304 V HN 0.175 nan 8.190 nan 0.000 0.438 305 A N 1.009 123.831 122.820 0.004 0.000 2.524 305 A HA 0.253 4.573 4.320 0.001 0.000 0.250 305 A C 0.490 178.113 177.584 0.064 0.000 1.078 305 A CA 0.268 52.336 52.037 0.052 0.000 0.761 305 A CB -0.092 18.979 19.000 0.118 0.000 1.012 305 A HN 0.234 nan 8.150 nan 0.000 0.500 306 K N 3.227 123.668 120.400 0.069 0.000 2.349 306 K HA 0.389 4.710 4.320 0.001 0.000 0.289 306 K C -0.097 176.561 176.600 0.097 0.000 1.064 306 K CA 0.001 56.334 56.287 0.077 0.000 0.947 306 K CB 0.091 32.640 32.500 0.082 0.000 1.007 306 K HN 0.570 nan 8.250 nan 0.000 0.478 307 L N 0.841 122.120 121.223 0.093 0.000 2.387 307 L HA 0.477 4.818 4.340 0.001 0.000 0.266 307 L C 0.895 177.828 176.870 0.105 0.000 1.059 307 L CA -1.054 53.849 54.840 0.105 0.000 0.801 307 L CB 1.258 43.381 42.059 0.107 0.000 1.223 307 L HN 0.681 nan 8.230 nan 0.000 0.456 308 C N 1.203 120.576 119.300 0.121 0.000 2.651 308 C HA 0.150 4.610 4.460 0.001 0.000 0.410 308 C C 1.714 176.788 174.990 0.140 0.000 1.372 308 C CA 0.023 59.132 59.018 0.151 0.000 1.707 308 C CB -0.545 27.318 27.740 0.205 0.000 2.501 308 C HN 0.943 nan 8.230 nan 0.000 0.598 309 T N 1.206 115.844 114.554 0.140 0.000 3.060 309 T HA -0.018 4.332 4.350 0.001 0.000 0.249 309 T C 1.342 176.110 174.700 0.113 0.000 1.079 309 T CA 0.818 62.985 62.100 0.112 0.000 1.013 309 T CB -0.512 68.413 68.868 0.095 0.000 0.975 309 T HN 0.969 nan 8.240 nan 0.000 0.518 310 C N 0.824 120.215 119.300 0.151 0.000 2.865 310 C HA 0.494 4.955 4.460 0.001 0.000 0.280 310 C C 1.146 176.180 174.990 0.075 0.000 1.255 310 C CA -1.002 58.089 59.018 0.122 0.000 1.705 310 C CB -0.631 27.207 27.740 0.164 0.000 2.080 310 C HN 0.315 nan 8.230 nan 0.000 0.591 311 R N 0.283 120.831 120.500 0.079 0.000 2.810 311 R HA 0.648 4.989 4.340 0.001 0.000 0.245 311 R C 1.200 177.528 176.300 0.047 0.000 1.168 311 R CA 0.214 56.337 56.100 0.039 0.000 1.096 311 R CB 0.651 30.964 30.300 0.021 0.000 1.259 311 R HN 0.176 nan 8.270 nan 0.000 0.518 312 K N 0.594 121.015 120.400 0.035 0.000 2.161 312 K HA -0.047 4.274 4.320 0.001 0.000 0.205 312 K C 0.989 177.616 176.600 0.045 0.000 1.035 312 K CA 1.389 57.699 56.287 0.038 0.000 0.970 312 K CB -0.399 32.119 32.500 0.029 0.000 0.866 312 K HN 0.810 nan 8.250 nan 0.000 0.461 313 D N 0.494 120.918 120.400 0.040 0.000 2.706 313 D HA 0.115 4.756 4.640 0.001 0.000 0.236 313 D C 0.157 176.488 176.300 0.053 0.000 1.231 313 D CA -0.295 53.732 54.000 0.044 0.000 0.828 313 D CB -0.508 40.314 40.800 0.036 0.000 1.015 313 D HN 0.376 nan 8.370 nan 0.000 0.484 314 M N 0.222 119.861 119.600 0.065 0.000 2.228 314 M HA 0.145 4.626 4.480 0.001 0.000 0.326 314 M C 0.056 176.406 176.300 0.083 0.000 1.122 314 M CA -0.619 54.728 55.300 0.078 0.000 1.161 314 M CB 2.030 34.691 32.600 0.100 0.000 1.437 314 M HN -0.199 nan 8.290 nan 0.000 0.465 315 V N 2.823 122.789 119.914 0.087 0.000 2.439 315 V HA 0.152 4.273 4.120 0.001 0.000 0.271 315 V C 0.097 176.260 176.094 0.115 0.000 1.040 315 V CA 0.075 62.432 62.300 0.095 0.000 1.002 315 V CB 0.435 32.310 31.823 0.088 0.000 1.000 315 V HN 0.667 nan 8.190 nan 0.000 0.477 316 K N 6.244 126.717 120.400 0.122 0.000 2.578 316 K HA 0.572 4.892 4.320 0.001 0.000 0.250 316 K C -1.307 175.392 176.600 0.165 0.000 0.955 316 K CA -0.566 55.807 56.287 0.142 0.000 0.825 316 K CB 1.295 33.871 32.500 0.127 0.000 1.151 316 K HN 0.599 nan 8.250 nan 0.000 0.432 317 I N 2.435 123.129 120.570 0.207 0.000 2.359 317 I HA 0.152 4.323 4.170 0.001 0.000 0.294 317 I C 0.314 176.606 176.117 0.292 0.000 0.987 317 I CA -0.855 60.599 61.300 0.257 0.000 1.225 317 I CB 1.919 40.108 38.000 0.315 0.000 1.366 317 I HN 0.553 nan 8.210 nan 0.000 0.466 318 S N 5.731 121.605 115.700 0.289 0.000 2.510 318 S HA 0.174 4.645 4.470 0.001 0.000 0.279 318 S C 1.029 175.877 174.600 0.412 0.000 1.284 318 S CA -0.488 57.897 58.200 0.308 0.000 1.059 318 S CB 0.483 63.833 63.200 0.250 0.000 0.901 318 S HN 0.495 nan 8.310 nan 0.000 0.491 319 M N 3.543 123.394 119.600 0.418 0.000 2.561 319 M HA 0.038 4.518 4.480 0.001 0.000 0.238 319 M C 1.557 178.036 176.300 0.300 0.000 1.131 319 M CA 0.228 55.753 55.300 0.375 0.000 1.046 319 M CB -1.219 31.473 32.600 0.153 0.000 1.532 319 M HN 0.785 nan 8.290 nan 0.000 0.497 320 D N 1.157 121.824 120.400 0.444 0.000 2.177 320 D HA -0.266 4.375 4.640 0.001 0.000 0.189 320 D C 1.805 178.239 176.300 0.223 0.000 1.002 320 D CA 1.594 55.879 54.000 0.475 0.000 0.845 320 D CB -0.818 40.206 40.800 0.374 0.000 0.960 320 D HN 0.340 nan 8.370 nan 0.000 0.447 321 I N -0.054 120.564 120.570 0.079 0.000 2.226 321 I HA -0.168 4.003 4.170 0.001 0.000 0.245 321 I C 2.295 178.329 176.117 -0.139 0.000 1.100 321 I CA 0.953 62.179 61.300 -0.124 0.000 1.374 321 I CB -0.478 37.373 38.000 -0.249 0.000 1.057 321 I HN -0.079 nan 8.210 nan 0.000 0.413 322 F N -0.616 119.399 119.950 0.109 0.000 2.186 322 F HA -0.155 4.373 4.527 0.001 0.000 0.299 322 F C 2.442 178.281 175.800 0.064 0.000 1.090 322 F CA 1.425 59.541 58.000 0.193 0.000 1.307 322 F CB -0.966 38.115 39.000 0.136 0.000 1.019 322 F HN -0.122 nan 8.300 nan 0.000 0.489 323 V N 0.105 120.038 119.914 0.031 0.000 2.379 323 V HA -0.236 3.885 4.120 0.001 0.000 0.245 323 V C 2.451 178.488 176.094 -0.094 0.000 1.044 323 V CA 1.872 64.096 62.300 -0.126 0.000 1.036 323 V CB -0.621 30.925 31.823 -0.460 0.000 0.664 323 V HN 0.239 nan 8.190 nan 0.000 0.453 324 R N -0.040 120.281 120.500 -0.298 0.000 2.075 324 R HA -0.123 4.218 4.340 0.001 0.000 0.232 324 R C 2.379 178.429 176.300 -0.417 0.000 1.126 324 R CA 1.256 56.907 56.100 -0.749 0.000 0.963 324 R CB -0.050 29.632 30.300 -1.030 0.000 0.858 324 R HN 0.249 nan 8.270 nan 0.000 0.435 325 K N -0.586 119.613 120.400 -0.335 0.000 2.137 325 K HA -0.016 4.305 4.320 0.001 0.000 0.202 325 K C 1.602 177.848 176.600 -0.590 0.000 1.052 325 K CA 1.202 57.187 56.287 -0.502 0.000 0.961 325 K CB 0.089 32.193 32.500 -0.660 0.000 0.741 325 K HN 0.208 nan 8.250 nan 0.000 0.452 326 F N 0.453 120.368 119.950 -0.060 0.000 2.720 326 F HA 0.202 4.730 4.527 0.001 0.000 0.301 326 F C 0.781 176.554 175.800 -0.045 0.000 1.103 326 F CA -0.029 57.956 58.000 -0.026 0.000 1.291 326 F CB 0.505 39.525 39.000 0.034 0.000 1.086 326 F HN -0.153 nan 8.300 nan 0.000 0.592 327 Q N 1.254 121.095 119.800 0.069 0.000 2.470 327 Q HA 0.169 4.509 4.340 0.001 0.000 0.389 327 Q C -1.894 174.117 176.000 0.018 0.000 0.888 327 Q CA -1.386 54.427 55.803 0.017 0.000 1.106 327 Q CB 0.646 29.364 28.738 -0.034 0.000 1.368 327 Q HN 0.086 nan 8.270 nan 0.000 0.403 328 P HA -0.217 nan 4.420 nan 0.000 0.219 328 P C 0.589 177.929 177.300 0.067 0.000 1.146 328 P CA 1.350 64.453 63.100 0.005 0.000 0.808 328 P CB 0.226 31.899 31.700 -0.045 0.000 0.779 329 D N 0.442 120.867 120.400 0.042 0.000 2.218 329 D HA -0.168 4.473 4.640 0.001 0.000 0.204 329 D C 1.569 177.911 176.300 0.070 0.000 0.976 329 D CA 1.012 55.039 54.000 0.044 0.000 0.853 329 D CB -0.637 40.173 40.800 0.016 0.000 0.939 329 D HN 0.291 nan 8.370 nan 0.000 0.481 330 R N -1.624 118.930 120.500 0.090 0.000 2.404 330 R HA 0.111 4.452 4.340 0.001 0.000 0.237 330 R C 1.567 178.006 176.300 0.232 0.000 0.907 330 R CA -0.416 55.754 56.100 0.117 0.000 1.063 330 R CB -0.223 30.107 30.300 0.050 0.000 1.134 330 R HN 0.020 nan 8.270 nan 0.000 0.529 331 Y N 2.577 122.943 120.300 0.110 0.000 2.030 331 Y HA -0.329 4.221 4.550 0.001 0.000 0.274 331 Y C 2.043 178.096 175.900 0.256 0.000 1.153 331 Y CA 1.961 60.182 58.100 0.202 0.000 1.115 331 Y CB -0.217 38.320 38.460 0.128 0.000 0.969 331 Y HN -0.009 nan 8.280 nan 0.000 0.488 332 Q N -0.578 119.264 119.800 0.070 0.000 2.096 332 Q HA -0.224 4.117 4.340 0.001 0.000 0.204 332 Q C 2.306 178.292 176.000 -0.023 0.000 0.982 332 Q CA 1.918 57.682 55.803 -0.065 0.000 0.850 332 Q CB -0.463 28.281 28.738 0.009 0.000 0.901 332 Q HN 0.511 nan 8.270 nan 0.000 0.422 333 L N -0.473 120.787 121.223 0.061 0.000 2.046 333 L HA -0.183 4.158 4.340 0.001 0.000 0.208 333 L C 1.969 178.901 176.870 0.103 0.000 1.077 333 L CA 1.676 56.558 54.840 0.069 0.000 0.747 333 L CB -0.404 41.711 42.059 0.093 0.000 0.896 333 L HN 0.399 nan 8.230 nan 0.000 0.432 334 W N 0.566 121.851 121.300 -0.026 0.000 2.355 334 W HA -0.223 4.438 4.660 0.001 0.000 0.309 334 W C 2.431 178.913 176.519 -0.062 0.000 1.206 334 W CA 1.822 59.161 57.345 -0.011 0.000 1.284 334 W CB -0.138 29.345 29.460 0.038 0.000 1.145 334 W HN -0.053 nan 8.180 nan 0.000 0.502 335 K N -0.334 119.894 120.400 -0.287 0.000 2.209 335 K HA -0.186 4.135 4.320 0.001 0.000 0.204 335 K C 2.396 178.789 176.600 -0.345 0.000 1.048 335 K CA 1.784 57.763 56.287 -0.513 0.000 0.940 335 K CB -0.386 31.846 32.500 -0.446 0.000 0.729 335 K HN 0.318 nan 8.250 nan 0.000 0.451 336 Q N 0.175 119.849 119.800 -0.210 0.000 2.482 336 Q HA 0.104 4.444 4.340 0.001 0.000 0.209 336 Q C 1.282 177.200 176.000 -0.138 0.000 0.961 336 Q CA 0.950 56.667 55.803 -0.143 0.000 0.945 336 Q CB -0.354 28.336 28.738 -0.081 0.000 1.012 336 Q HN 0.510 nan 8.270 nan 0.000 0.515 337 G N 0.205 108.893 108.800 -0.186 0.000 2.148 337 G HA2 -0.288 3.673 3.960 0.001 0.000 0.254 337 G HA3 -0.288 3.673 3.960 0.001 0.000 0.254 337 G C 0.861 175.726 174.900 -0.058 0.000 0.981 337 G CA 0.633 45.645 45.100 -0.147 0.000 0.670 337 G HN 0.556 nan 8.290 nan 0.000 0.528 338 K N -0.177 120.211 120.400 -0.020 0.000 2.372 338 K HA 0.117 4.438 4.320 0.001 0.000 0.200 338 K C 0.159 176.805 176.600 0.076 0.000 1.022 338 K CA -0.156 56.142 56.287 0.018 0.000 1.125 338 K CB 0.573 33.078 32.500 0.009 0.000 0.855 338 K HN 0.214 nan 8.250 nan 0.000 0.524 339 D N 2.246 122.732 120.400 0.142 0.000 2.551 339 D HA 0.059 4.699 4.640 0.001 0.000 0.223 339 D C -0.579 175.896 176.300 0.291 0.000 1.144 339 D CA -0.131 54.019 54.000 0.250 0.000 1.025 339 D CB 0.030 41.067 40.800 0.395 0.000 1.085 339 D HN -0.023 nan 8.370 nan 0.000 0.506 340 I N 4.147 124.830 120.570 0.187 0.000 2.353 340 I HA 0.321 4.492 4.170 0.001 0.000 0.293 340 I C -0.044 176.185 176.117 0.186 0.000 0.992 340 I CA -0.762 60.591 61.300 0.089 0.000 1.268 340 I CB 0.329 38.340 38.000 0.019 0.000 1.387 340 I HN 0.239 nan 8.210 nan 0.000 0.478 341 Y N 2.153 122.431 120.300 -0.037 0.000 2.702 341 Y HA 0.631 5.182 4.550 0.001 0.000 0.336 341 Y C -0.699 175.146 175.900 -0.091 0.000 1.203 341 Y CA -1.355 56.706 58.100 -0.064 0.000 1.072 341 Y CB 0.949 39.362 38.460 -0.078 0.000 1.327 341 Y HN 0.524 nan 8.280 nan 0.000 0.456 342 T N 0.263 114.836 114.554 0.033 0.000 2.856 342 T HA 0.733 5.084 4.350 0.001 0.000 0.283 342 T C -0.636 174.049 174.700 -0.025 0.000 1.008 342 T CA -0.708 61.353 62.100 -0.065 0.000 0.997 342 T CB 1.398 70.232 68.868 -0.057 0.000 0.992 342 T HN 0.737 nan 8.240 nan 0.000 0.454 343 I N 1.625 122.091 120.570 -0.174 0.000 2.395 343 I HA 0.381 4.552 4.170 0.001 0.000 0.289 343 I C 0.917 176.783 176.117 -0.418 0.000 1.023 343 I CA -0.263 60.831 61.300 -0.343 0.000 1.350 343 I CB 0.528 38.114 38.000 -0.690 0.000 1.409 343 I HN 0.971 nan 8.210 nan 0.000 0.507 344 D N 4.910 125.147 120.400 -0.270 0.000 2.393 344 D HA 0.156 4.797 4.640 0.001 0.000 0.232 344 D C 0.821 177.047 176.300 -0.122 0.000 1.192 344 D CA -0.428 53.477 54.000 -0.158 0.000 0.882 344 D CB 0.084 40.848 40.800 -0.060 0.000 1.038 344 D HN 0.623 nan 8.370 nan 0.000 0.499 345 H N 1.044 120.166 119.070 0.086 0.000 2.563 345 H HA -0.031 4.525 4.556 0.001 0.000 0.272 345 H C 2.279 177.698 175.328 0.151 0.000 1.005 345 H CA 1.638 57.794 56.048 0.180 0.000 1.171 345 H CB 0.164 30.028 29.762 0.170 0.000 1.351 345 H HN 0.663 nan 8.280 nan 0.000 0.602 346 T N -2.432 112.222 114.554 0.168 0.000 3.037 346 T HA 0.134 4.485 4.350 0.001 0.000 0.252 346 T C 1.345 176.157 174.700 0.186 0.000 1.073 346 T CA 0.370 62.532 62.100 0.103 0.000 1.091 346 T CB 0.116 69.003 68.868 0.032 0.000 0.935 346 T HN 0.300 nan 8.240 nan 0.000 0.488 347 K N 0.000 120.491 120.400 0.152 0.000 2.780 347 K HA 0.000 4.321 4.320 0.001 0.000 0.191 347 K CA 0.000 56.346 56.287 0.099 0.000 0.838 347 K CB 0.000 32.518 32.500 0.030 0.000 1.064 347 K HN 0.000 nan 8.250 nan 0.000 0.543