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 2f3h_1_B DATA FIRST_RESID 9 DATA SEQUENCE NDVTLTRFVM EEGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHLYG DATA SEQUENCE IAGSTNVTGD QVKKLDVLSN DLVINVLKSS FATCVLVSEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR DVKIKKKGSI DATA SEQUENCE YSINEGYAKE FDPAITEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFMYPANK KSPKGKLRLL YECNPMAYVM EKAGGLATTG KEAVLDIVPT DATA SEQUENCE DIHQRAPIIL GSPEDVTELL EIYQKHAAK 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.522 175.510 0.020 0.000 1.280 9 N CA 0.000 53.055 53.050 0.008 0.000 0.885 9 N CB 0.000 38.490 38.487 0.005 0.000 1.341 10 D N -1.661 118.756 120.400 0.027 0.000 2.469 10 D HA 0.081 4.721 4.640 -0.000 0.000 0.213 10 D C 0.305 176.640 176.300 0.057 0.000 1.135 10 D CA 0.159 54.181 54.000 0.036 0.000 0.834 10 D CB 0.582 41.400 40.800 0.029 0.000 1.009 10 D HN 0.007 nan 8.370 nan 0.000 0.507 11 V N 2.354 122.309 119.914 0.069 0.000 2.408 11 V HA 0.351 4.471 4.120 -0.000 0.000 0.267 11 V C 0.881 177.070 176.094 0.158 0.000 1.047 11 V CA -0.436 61.931 62.300 0.113 0.000 0.937 11 V CB 0.545 32.444 31.823 0.126 0.000 0.999 11 V HN 0.327 nan 8.190 nan 0.000 0.472 12 T N 2.305 116.963 114.554 0.174 0.000 2.902 12 T HA 0.415 4.765 4.350 -0.000 0.000 0.280 12 T C 1.129 176.000 174.700 0.285 0.000 0.992 12 T CA -0.550 61.676 62.100 0.210 0.000 1.015 12 T CB 1.376 70.328 68.868 0.139 0.000 1.044 12 T HN 0.394 nan 8.240 nan 0.000 0.520 13 L N 0.997 122.378 121.223 0.262 0.000 2.083 13 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 13 L C 2.701 179.602 176.870 0.052 0.000 1.083 13 L CA 1.621 56.462 54.840 0.003 0.000 0.752 13 L CB -0.793 41.013 42.059 -0.422 0.000 0.899 13 L HN 0.926 nan 8.230 nan 0.000 0.433 14 T N -0.840 113.760 114.554 0.076 0.000 2.746 14 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 14 T C 1.964 176.710 174.700 0.077 0.000 1.039 14 T CA 1.481 63.612 62.100 0.052 0.000 1.142 14 T CB -0.191 68.705 68.868 0.047 0.000 0.866 14 T HN 0.336 nan 8.240 nan 0.000 0.444 15 R N -0.391 120.182 120.500 0.121 0.000 2.093 15 R HA 0.015 4.355 4.340 -0.000 0.000 0.224 15 R C 2.239 178.622 176.300 0.138 0.000 1.101 15 R CA 0.879 57.044 56.100 0.109 0.000 0.979 15 R CB -0.377 29.990 30.300 0.111 0.000 0.877 15 R HN 0.411 nan 8.270 nan 0.000 0.441 16 F N 1.399 121.395 119.950 0.077 0.000 2.171 16 F HA -0.218 4.309 4.527 -0.000 0.000 0.300 16 F C 1.967 177.794 175.800 0.045 0.000 1.090 16 F CA 1.717 59.778 58.000 0.103 0.000 1.293 16 F CB -0.230 38.923 39.000 0.254 0.000 1.013 16 F HN -0.088 nan 8.300 nan 0.000 0.486 17 V N -1.418 118.615 119.914 0.197 0.000 2.379 17 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 17 V C 2.275 178.338 176.094 -0.053 0.000 1.044 17 V CA 1.686 64.014 62.300 0.046 0.000 1.036 17 V CB -1.099 30.729 31.823 0.010 0.000 0.664 17 V HN 0.448 nan 8.190 nan 0.000 0.453 18 M N 1.334 120.917 119.600 -0.028 0.000 2.108 18 M HA -0.104 4.376 4.480 -0.000 0.000 0.261 18 M C 2.035 178.295 176.300 -0.065 0.000 1.066 18 M CA 2.387 57.664 55.300 -0.039 0.000 1.107 18 M CB -0.868 31.722 32.600 -0.016 0.000 1.356 18 M HN 0.548 nan 8.290 nan 0.000 0.406 19 E N -0.027 120.118 120.200 -0.091 0.000 2.150 19 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 19 E C 1.802 178.307 176.600 -0.159 0.000 0.985 19 E CA 1.358 57.689 56.400 -0.115 0.000 0.814 19 E CB -0.240 29.387 29.700 -0.122 0.000 0.752 19 E HN 0.498 nan 8.360 nan 0.000 0.466 20 E N -0.535 119.523 120.200 -0.237 0.000 2.107 20 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 20 E C 1.967 178.497 176.600 -0.116 0.000 0.982 20 E CA 1.041 57.306 56.400 -0.225 0.000 0.809 20 E CB -0.528 28.986 29.700 -0.310 0.000 0.756 20 E HN 0.408 nan 8.360 nan 0.000 0.459 21 G N 1.258 110.004 108.800 -0.091 0.000 2.422 21 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 21 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 21 G C 1.695 176.570 174.900 -0.041 0.000 1.140 21 G CA 0.213 45.281 45.100 -0.053 0.000 0.775 21 G HN 0.133 nan 8.290 nan 0.000 0.545 22 R N 0.529 121.000 120.500 -0.049 0.000 2.062 22 R HA 0.005 4.345 4.340 -0.000 0.000 0.231 22 R C 2.625 178.905 176.300 -0.034 0.000 1.136 22 R CA 1.282 57.360 56.100 -0.036 0.000 0.948 22 R CB -0.381 29.897 30.300 -0.038 0.000 0.845 22 R HN 0.286 nan 8.270 nan 0.000 0.430 23 K N 0.780 121.151 120.400 -0.049 0.000 2.044 23 K HA -0.124 4.196 4.320 -0.000 0.000 0.210 23 K C 2.021 178.605 176.600 -0.026 0.000 1.049 23 K CA 1.702 57.964 56.287 -0.041 0.000 0.927 23 K CB -0.225 32.241 32.500 -0.058 0.000 0.713 23 K HN 0.150 nan 8.250 nan 0.000 0.443 24 A N 0.873 123.677 122.820 -0.027 0.000 2.209 24 A HA -0.046 4.273 4.320 -0.000 0.000 0.212 24 A C 0.161 177.745 177.584 -0.000 0.000 1.158 24 A CA 0.318 52.350 52.037 -0.009 0.000 0.742 24 A CB -0.342 18.655 19.000 -0.006 0.000 0.790 24 A HN 0.327 nan 8.150 nan 0.000 0.472 25 R N -1.339 119.157 120.500 -0.006 0.000 3.336 25 R HA -0.160 4.180 4.340 -0.000 0.000 0.260 25 R C 0.636 176.941 176.300 0.009 0.000 1.032 25 R CA 0.251 56.351 56.100 -0.000 0.000 0.693 25 R CB -2.314 27.988 30.300 0.002 0.000 1.134 25 R HN 0.633 nan 8.270 nan 0.000 0.433 26 G N -0.267 108.538 108.800 0.009 0.000 2.572 26 G HA2 0.228 4.188 3.960 -0.000 0.000 0.261 26 G HA3 0.228 4.188 3.960 -0.000 0.000 0.261 26 G C 1.130 176.044 174.900 0.023 0.000 1.197 26 G CA 0.141 45.257 45.100 0.025 0.000 0.870 26 G HN 0.282 nan 8.290 nan 0.000 0.548 27 T N -2.860 111.716 114.554 0.037 0.000 3.129 27 T HA 0.352 4.702 4.350 -0.000 0.000 0.251 27 T C 1.711 176.427 174.700 0.027 0.000 1.117 27 T CA 0.933 63.051 62.100 0.030 0.000 1.034 27 T CB 0.148 69.037 68.868 0.036 0.000 0.968 27 T HN 2.036 nan 8.240 nan 0.000 0.526 28 G N 0.984 109.800 108.800 0.028 0.000 2.213 28 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.226 28 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.226 28 G C 0.648 175.563 174.900 0.025 0.000 0.992 28 G CA 0.424 45.532 45.100 0.014 0.000 0.632 28 G HN 0.519 nan 8.290 nan 0.000 0.511 29 E N -0.399 119.844 120.200 0.071 0.000 2.031 29 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 29 E C 2.462 179.096 176.600 0.057 0.000 0.994 29 E CA 1.818 58.285 56.400 0.112 0.000 0.800 29 E CB -0.160 29.666 29.700 0.209 0.000 0.752 29 E HN 0.556 nan 8.360 nan 0.000 0.447 30 M N 0.424 120.044 119.600 0.033 0.000 2.149 30 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 30 M C 1.988 178.171 176.300 -0.195 0.000 1.064 30 M CA 1.804 56.950 55.300 -0.257 0.000 1.102 30 M CB -0.436 32.034 32.600 -0.216 0.000 1.369 30 M HN -0.024 nan 8.290 nan 0.000 0.408 31 T N 0.199 114.695 114.554 -0.096 0.000 2.737 31 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 31 T C 1.821 176.466 174.700 -0.091 0.000 1.038 31 T CA 1.403 63.451 62.100 -0.087 0.000 1.144 31 T CB -0.208 68.629 68.868 -0.052 0.000 0.866 31 T HN 0.443 nan 8.240 nan 0.000 0.434 32 Q N 0.375 120.135 119.800 -0.066 0.000 2.135 32 Q HA -0.075 4.265 4.340 -0.000 0.000 0.204 32 Q C 2.366 178.314 176.000 -0.086 0.000 0.981 32 Q CA 1.024 56.792 55.803 -0.059 0.000 0.856 32 Q CB -0.559 28.165 28.738 -0.025 0.000 0.902 32 Q HN 0.377 nan 8.270 nan 0.000 0.425 33 L N 0.523 121.677 121.223 -0.114 0.000 1.994 33 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 33 L C 2.190 178.930 176.870 -0.216 0.000 1.071 33 L CA 1.616 56.361 54.840 -0.159 0.000 0.745 33 L CB -0.909 41.016 42.059 -0.223 0.000 0.892 33 L HN 0.172 nan 8.230 nan 0.000 0.431 34 L N -0.399 120.682 121.223 -0.237 0.000 2.012 34 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 34 L C 2.302 179.023 176.870 -0.248 0.000 1.073 34 L CA 2.029 56.702 54.840 -0.278 0.000 0.748 34 L CB -0.822 41.097 42.059 -0.234 0.000 0.891 34 L HN 0.438 nan 8.230 nan 0.000 0.431 35 N N -0.841 117.757 118.700 -0.170 0.000 2.104 35 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 35 N C 1.941 177.378 175.510 -0.123 0.000 1.024 35 N CA 1.417 54.392 53.050 -0.125 0.000 0.853 35 N CB -0.068 38.370 38.487 -0.082 0.000 1.008 35 N HN 0.196 nan 8.380 nan 0.000 0.424 36 S N 0.957 116.579 115.700 -0.130 0.000 2.359 36 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 36 S C 1.829 176.332 174.600 -0.162 0.000 1.035 36 S CA 0.764 58.892 58.200 -0.119 0.000 1.018 36 S CB -0.283 62.854 63.200 -0.106 0.000 0.876 36 S HN 0.238 nan 8.310 nan 0.000 0.448 37 L N 1.119 122.193 121.223 -0.248 0.000 2.275 37 L HA 0.017 4.356 4.340 -0.000 0.000 0.215 37 L C 2.314 179.008 176.870 -0.294 0.000 1.119 37 L CA 1.226 55.863 54.840 -0.338 0.000 0.790 37 L CB -0.820 40.908 42.059 -0.551 0.000 0.919 37 L HN 0.517 nan 8.230 nan 0.000 0.443 38 C N -1.399 117.750 119.300 -0.251 0.000 2.466 38 C HA -0.097 4.362 4.460 -0.000 0.000 0.278 38 C C 2.630 177.658 174.990 0.064 0.000 1.288 38 C CA 1.251 60.158 59.018 -0.186 0.000 1.722 38 C CB -0.947 26.693 27.740 -0.167 0.000 2.017 38 C HN 0.606 nan 8.230 nan 0.000 0.488 39 T N 0.938 115.499 114.554 0.011 0.000 2.821 39 T HA -0.011 4.339 4.350 -0.000 0.000 0.267 39 T C 2.090 176.804 174.700 0.024 0.000 1.046 39 T CA 1.600 63.720 62.100 0.033 0.000 1.139 39 T CB -0.447 68.415 68.868 -0.010 0.000 0.871 39 T HN 0.712 nan 8.240 nan 0.000 0.454 40 A N 0.844 123.652 122.820 -0.021 0.000 1.898 40 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 40 A C 2.552 180.160 177.584 0.040 0.000 1.181 40 A CA 1.199 53.221 52.037 -0.026 0.000 0.620 40 A CB -0.975 17.969 19.000 -0.093 0.000 0.819 40 A HN 0.344 nan 8.150 nan 0.000 0.442 41 V N 0.306 120.271 119.914 0.085 0.000 2.343 41 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 41 V C 2.479 178.752 176.094 0.299 0.000 1.051 41 V CA 2.376 64.816 62.300 0.234 0.000 1.036 41 V CB -0.648 31.299 31.823 0.206 0.000 0.654 41 V HN 0.545 nan 8.190 nan 0.000 0.451 42 K N 0.052 120.611 120.400 0.265 0.000 2.063 42 K HA -0.166 4.153 4.320 -0.000 0.000 0.208 42 K C 2.303 178.934 176.600 0.052 0.000 1.048 42 K CA 1.518 57.883 56.287 0.129 0.000 0.928 42 K CB -0.425 32.093 32.500 0.029 0.000 0.713 42 K HN 0.488 nan 8.250 nan 0.000 0.442 43 A N 1.512 124.354 122.820 0.037 0.000 1.877 43 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 43 A C 2.136 179.698 177.584 -0.036 0.000 1.186 43 A CA 1.324 53.358 52.037 -0.006 0.000 0.620 43 A CB -0.564 18.430 19.000 -0.010 0.000 0.822 43 A HN 0.169 nan 8.150 nan 0.000 0.443 44 I N -0.884 119.668 120.570 -0.029 0.000 2.142 44 I HA -0.230 3.940 4.170 -0.000 0.000 0.240 44 I C 2.851 178.781 176.117 -0.312 0.000 1.078 44 I CA 1.467 62.684 61.300 -0.139 0.000 1.343 44 I CB -0.367 37.585 38.000 -0.080 0.000 1.046 44 I HN 0.420 nan 8.210 nan 0.000 0.405 45 S N 0.349 115.901 115.700 -0.247 0.000 2.368 45 S HA -0.269 4.201 4.470 -0.000 0.000 0.226 45 S C 2.102 176.614 174.600 -0.147 0.000 1.044 45 S CA 2.603 60.667 58.200 -0.227 0.000 1.062 45 S CB -0.500 62.794 63.200 0.157 0.000 0.931 45 S HN 0.466 nan 8.310 nan 0.000 0.440 46 T N 2.088 116.593 114.554 -0.081 0.000 2.665 46 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 46 T C 2.071 176.724 174.700 -0.078 0.000 1.035 46 T CA 1.585 63.647 62.100 -0.064 0.000 1.151 46 T CB -0.870 67.969 68.868 -0.048 0.000 0.862 46 T HN 0.578 nan 8.240 nan 0.000 0.438 47 A N 0.780 123.542 122.820 -0.096 0.000 1.933 47 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 47 A C 2.605 180.125 177.584 -0.107 0.000 1.175 47 A CA 1.210 53.194 52.037 -0.089 0.000 0.628 47 A CB -0.959 17.989 19.000 -0.087 0.000 0.814 47 A HN 0.359 nan 8.150 nan 0.000 0.444 48 V N -0.180 119.629 119.914 -0.174 0.000 2.343 48 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 48 V C 2.436 178.473 176.094 -0.096 0.000 1.051 48 V CA 2.160 64.353 62.300 -0.178 0.000 1.036 48 V CB -0.725 30.887 31.823 -0.351 0.000 0.654 48 V HN 0.453 nan 8.190 nan 0.000 0.451 49 R N 0.223 120.676 120.500 -0.078 0.000 2.357 49 R HA 0.050 4.390 4.340 -0.000 0.000 0.202 49 R C 0.530 176.813 176.300 -0.028 0.000 1.047 49 R CA 0.069 56.148 56.100 -0.036 0.000 1.034 49 R CB -0.445 29.842 30.300 -0.022 0.000 0.875 49 R HN 0.263 nan 8.270 nan 0.000 0.473 50 K N -1.162 119.215 120.400 -0.038 0.000 3.239 50 K HA -0.176 4.144 4.320 -0.000 0.000 0.270 50 K C -0.574 176.016 176.600 -0.018 0.000 1.049 50 K CA 0.925 57.196 56.287 -0.027 0.000 0.769 50 K CB -2.378 30.111 32.500 -0.018 0.000 1.305 50 K HN 0.350 nan 8.250 nan 0.000 0.469 51 A N -0.396 122.411 122.820 -0.022 0.000 2.351 51 A HA 0.600 4.920 4.320 -0.000 0.000 0.257 51 A C 1.619 179.199 177.584 -0.007 0.000 1.087 51 A CA 0.717 52.747 52.037 -0.013 0.000 0.798 51 A CB 0.453 19.441 19.000 -0.019 0.000 1.033 51 A HN 1.232 nan 8.150 nan 0.000 0.488 52 G N 0.765 109.570 108.800 0.007 0.000 2.196 52 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.268 52 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.268 52 G C 0.869 175.782 174.900 0.022 0.000 0.975 52 G CA 0.703 45.814 45.100 0.018 0.000 0.648 52 G HN 1.187 nan 8.290 nan 0.000 0.538 53 I N 0.221 120.797 120.570 0.011 0.000 2.756 53 I HA 0.155 4.325 4.170 -0.000 0.000 0.262 53 I C 2.643 178.759 176.117 -0.001 0.000 1.225 53 I CA 1.535 62.836 61.300 0.002 0.000 1.472 53 I CB -0.271 37.724 38.000 -0.007 0.000 1.094 53 I HN 0.421 nan 8.210 nan 0.000 0.454 54 A N 0.652 123.486 122.820 0.022 0.000 1.904 54 A HA -0.159 4.161 4.320 -0.000 0.000 0.207 54 A C 1.041 178.573 177.584 -0.088 0.000 1.231 54 A CA 1.426 53.459 52.037 -0.006 0.000 0.655 54 A CB -0.829 18.268 19.000 0.161 0.000 0.875 54 A HN 0.531 nan 8.150 nan 0.000 0.478 55 H N -2.637 116.444 119.070 0.019 0.000 2.885 55 H HA 0.698 5.253 4.556 -0.000 0.000 0.263 55 H C -0.343 175.011 175.328 0.043 0.000 1.564 55 H CA -0.176 55.893 56.048 0.035 0.000 1.632 55 H CB -0.011 29.772 29.762 0.036 0.000 1.650 55 H HN 0.475 nan 8.280 nan 0.000 0.928 56 L N 0.383 121.749 121.223 0.238 0.000 2.619 56 L HA -0.215 4.125 4.340 -0.000 0.000 0.533 56 L C -0.793 176.159 176.870 0.136 0.000 1.002 56 L CA -0.094 54.837 54.840 0.152 0.000 1.266 56 L CB -0.948 41.139 42.059 0.047 0.000 1.549 56 L HN 0.806 nan 8.230 nan 0.000 0.778 57 Y N 1.634 121.951 120.300 0.028 0.000 3.103 57 Y HA 0.536 5.086 4.550 -0.000 0.000 0.389 57 Y C 1.063 176.968 175.900 0.009 0.000 1.082 57 Y CA -0.282 57.826 58.100 0.014 0.000 1.987 57 Y CB -0.458 38.009 38.460 0.012 0.000 2.096 57 Y HN 0.904 nan 8.280 nan 0.000 0.423 58 G N 0.699 109.437 108.800 -0.103 0.000 2.707 58 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.686 58 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.686 58 G C -1.107 173.665 174.900 -0.213 0.000 1.315 58 G CA -0.560 44.463 45.100 -0.128 0.000 0.832 58 G HN 0.574 nan 8.290 nan 0.000 0.573 59 I N 1.568 122.057 120.570 -0.135 0.000 2.719 59 I HA 0.529 4.699 4.170 -0.000 0.000 0.275 59 I C 0.789 176.856 176.117 -0.084 0.000 1.228 59 I CA 0.392 61.617 61.300 -0.125 0.000 1.035 59 I CB 0.380 38.325 38.000 -0.091 0.000 1.286 59 I HN 2.407 nan 8.210 nan 0.000 0.531 60 A N 3.492 126.261 122.820 -0.084 0.000 6.226 60 A HA 0.189 4.509 4.320 -0.000 0.000 0.254 60 A C 0.267 177.830 177.584 -0.035 0.000 2.160 60 A CA 0.352 52.360 52.037 -0.049 0.000 0.705 60 A CB -1.536 17.440 19.000 -0.040 0.000 1.036 60 A HN 1.330 nan 8.150 nan 0.000 0.366 61 G N -2.897 105.890 108.800 -0.022 0.000 2.451 61 G HA2 0.839 4.799 3.960 -0.000 0.000 0.292 61 G HA3 0.839 4.799 3.960 -0.000 0.000 0.292 61 G C -0.626 174.269 174.900 -0.008 0.000 1.427 61 G CA 0.748 45.839 45.100 -0.014 0.000 0.792 61 G HN 2.591 nan 8.290 nan 0.000 0.498 62 S N -1.825 113.872 115.700 -0.005 0.000 2.667 62 S HA 0.842 5.311 4.470 -0.000 0.000 0.292 62 S C -0.442 174.159 174.600 0.002 0.000 1.126 62 S CA -0.444 57.756 58.200 -0.001 0.000 0.881 62 S CB 2.269 65.469 63.200 -0.000 0.000 1.132 62 S HN 0.924 nan 8.310 nan 0.000 0.492 63 T N 1.006 115.562 114.554 0.004 0.000 3.748 63 T HA 0.295 4.645 4.350 -0.000 0.000 0.281 63 T C 0.484 175.188 174.700 0.006 0.000 0.977 63 T CA -0.429 61.674 62.100 0.005 0.000 1.056 63 T CB -0.348 68.523 68.868 0.004 0.000 1.138 63 T HN 0.626 nan 8.240 nan 0.000 0.498 64 N N 0.871 119.576 118.700 0.008 0.000 2.258 64 N HA 0.059 4.799 4.740 -0.000 0.000 0.183 64 N C 0.696 176.213 175.510 0.012 0.000 1.029 64 N CA 0.800 53.857 53.050 0.011 0.000 0.857 64 N CB 0.276 38.772 38.487 0.016 0.000 1.008 64 N HN 0.188 nan 8.380 nan 0.000 0.433 65 V N 0.090 120.011 119.914 0.012 0.000 3.295 65 V HA 0.132 4.252 4.120 -0.000 0.000 0.308 65 V C 0.987 177.084 176.094 0.005 0.000 1.068 65 V CA -0.264 62.041 62.300 0.010 0.000 1.062 65 V CB 1.412 33.242 31.823 0.012 0.000 1.162 65 V HN 0.219 nan 8.190 nan 0.000 0.456 66 T N 1.485 116.040 114.554 0.002 0.000 3.496 66 T HA 0.105 4.455 4.350 -0.000 0.000 0.253 66 T C 0.636 175.337 174.700 0.002 0.000 1.134 66 T CA 0.754 62.854 62.100 0.000 0.000 0.993 66 T CB -0.621 68.245 68.868 -0.003 0.000 1.018 66 T HN 0.855 nan 8.240 nan 0.000 0.571 67 G N 1.270 110.072 108.800 0.003 0.000 2.873 67 G HA2 0.436 4.396 3.960 -0.000 0.000 0.340 67 G HA3 0.436 4.396 3.960 -0.000 0.000 0.340 67 G C -0.995 173.907 174.900 0.004 0.000 1.171 67 G CA -0.404 44.698 45.100 0.004 0.000 1.113 67 G HN 0.205 nan 8.290 nan 0.000 0.471 68 D N 1.797 122.200 120.400 0.004 0.000 2.472 68 D HA 0.203 4.843 4.640 -0.000 0.000 0.248 68 D C 0.033 176.336 176.300 0.005 0.000 1.271 68 D CA -0.262 53.740 54.000 0.004 0.000 0.888 68 D CB 0.878 41.681 40.800 0.004 0.000 1.337 68 D HN 0.307 nan 8.370 nan 0.000 0.526 69 Q N 0.575 120.378 119.800 0.005 0.000 2.299 69 Q HA 0.135 4.475 4.340 -0.000 0.000 0.170 69 Q C 0.945 176.949 176.000 0.006 0.000 0.664 69 Q CA 0.334 56.141 55.803 0.006 0.000 0.895 69 Q CB 1.577 30.318 28.738 0.005 0.000 1.203 69 Q HN 0.277 nan 8.270 nan 0.000 0.382 70 V N 0.857 120.774 119.914 0.004 0.000 3.392 70 V HA 0.227 4.346 4.120 -0.000 0.000 0.294 70 V C -0.723 175.371 176.094 0.001 0.000 1.561 70 V CA -0.076 62.227 62.300 0.004 0.000 1.056 70 V CB 0.490 32.315 31.823 0.004 0.000 0.882 70 V HN 0.331 nan 8.190 nan 0.000 0.440 71 K N 0.983 121.383 120.400 -0.000 0.000 4.672 71 K HA -0.113 4.207 4.320 -0.000 0.000 0.423 71 K C -0.290 176.307 176.600 -0.005 0.000 1.135 71 K CA 0.135 56.419 56.287 -0.004 0.000 1.181 71 K CB -0.652 31.843 32.500 -0.008 0.000 1.617 71 K HN 0.280 nan 8.250 nan 0.000 0.416 72 K N 2.139 122.538 120.400 -0.002 0.000 2.339 72 K HA 0.073 4.393 4.320 -0.000 0.000 0.286 72 K C 1.267 177.865 176.600 -0.004 0.000 1.050 72 K CA -0.320 55.966 56.287 -0.001 0.000 0.956 72 K CB 0.783 33.284 32.500 0.003 0.000 0.990 72 K HN 0.289 nan 8.250 nan 0.000 0.475 73 L N 3.988 125.205 121.223 -0.009 0.000 2.357 73 L HA -0.239 4.101 4.340 -0.000 0.000 0.220 73 L C 1.271 178.137 176.870 -0.006 0.000 1.123 73 L CA 1.908 56.737 54.840 -0.018 0.000 0.782 73 L CB -0.388 41.655 42.059 -0.027 0.000 0.910 73 L HN 0.684 nan 8.230 nan 0.000 0.442 74 D N -1.985 118.418 120.400 0.006 0.000 2.120 74 D HA -0.104 4.536 4.640 -0.000 0.000 0.202 74 D C 2.172 178.486 176.300 0.023 0.000 0.972 74 D CA 1.093 55.104 54.000 0.019 0.000 0.837 74 D CB 0.196 41.007 40.800 0.018 0.000 0.989 74 D HN 0.150 nan 8.370 nan 0.000 0.469 75 V N 0.837 120.760 119.914 0.015 0.000 2.515 75 V HA -0.158 3.962 4.120 -0.000 0.000 0.250 75 V C 2.224 178.328 176.094 0.017 0.000 1.058 75 V CA 0.968 63.278 62.300 0.016 0.000 1.064 75 V CB -0.336 31.492 31.823 0.009 0.000 0.675 75 V HN 0.247 nan 8.190 nan 0.000 0.461 76 L N 0.133 121.361 121.223 0.008 0.000 2.005 76 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 76 L C 2.523 179.396 176.870 0.006 0.000 1.072 76 L CA 2.203 57.043 54.840 -0.000 0.000 0.744 76 L CB -0.867 41.183 42.059 -0.015 0.000 0.895 76 L HN 0.236 nan 8.230 nan 0.000 0.433 77 S N 0.235 115.942 115.700 0.011 0.000 2.359 77 S HA -0.266 4.204 4.470 -0.000 0.000 0.223 77 S C 1.852 176.485 174.600 0.056 0.000 1.039 77 S CA 1.794 60.011 58.200 0.028 0.000 1.042 77 S CB -0.793 62.438 63.200 0.050 0.000 0.915 77 S HN 0.641 nan 8.310 nan 0.000 0.439 78 N N 1.485 120.241 118.700 0.094 0.000 2.061 78 N HA -0.148 4.592 4.740 -0.000 0.000 0.193 78 N C 1.184 176.756 175.510 0.104 0.000 1.030 78 N CA 1.821 54.967 53.050 0.160 0.000 0.856 78 N CB -0.381 38.187 38.487 0.135 0.000 1.023 78 N HN 0.273 nan 8.380 nan 0.000 0.424 79 D N 0.032 120.466 120.400 0.056 0.000 2.144 79 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 79 D C 2.038 178.341 176.300 0.005 0.000 0.984 79 D CA 0.523 54.543 54.000 0.033 0.000 0.834 79 D CB -0.277 40.535 40.800 0.020 0.000 0.955 79 D HN 0.340 nan 8.370 nan 0.000 0.465 80 L N 0.572 121.790 121.223 -0.007 0.000 2.046 80 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 80 L C 2.461 179.288 176.870 -0.072 0.000 1.077 80 L CA 0.686 55.507 54.840 -0.031 0.000 0.747 80 L CB -0.078 41.965 42.059 -0.027 0.000 0.896 80 L HN -0.053 nan 8.230 nan 0.000 0.432 81 V N -0.345 119.502 119.914 -0.111 0.000 2.379 81 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 81 V C 2.384 178.312 176.094 -0.276 0.000 1.044 81 V CA 1.122 63.254 62.300 -0.281 0.000 1.036 81 V CB -0.327 31.172 31.823 -0.541 0.000 0.664 81 V HN 0.248 nan 8.190 nan 0.000 0.453 82 I N 0.946 121.447 120.570 -0.115 0.000 2.090 82 I HA -0.205 3.965 4.170 -0.000 0.000 0.236 82 I C 2.405 178.505 176.117 -0.030 0.000 1.064 82 I CA 1.743 63.033 61.300 -0.016 0.000 1.324 82 I CB -1.545 36.500 38.000 0.075 0.000 1.044 82 I HN 0.391 nan 8.210 nan 0.000 0.399 83 N N 0.905 119.595 118.700 -0.017 0.000 2.149 83 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 83 N C 1.990 177.492 175.510 -0.014 0.000 1.019 83 N CA 1.138 54.184 53.050 -0.008 0.000 0.857 83 N CB -0.386 38.099 38.487 -0.003 0.000 0.997 83 N HN 0.213 nan 8.380 nan 0.000 0.426 84 V N 1.936 121.824 119.914 -0.044 0.000 2.358 84 V HA -0.119 4.001 4.120 -0.000 0.000 0.246 84 V C 2.451 178.515 176.094 -0.050 0.000 1.047 84 V CA 1.025 63.296 62.300 -0.048 0.000 1.035 84 V CB -0.426 31.351 31.823 -0.077 0.000 0.658 84 V HN 0.219 nan 8.190 nan 0.000 0.452 85 L N -0.586 120.583 121.223 -0.090 0.000 2.131 85 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 85 L C 2.548 179.413 176.870 -0.009 0.000 1.092 85 L CA 1.550 56.343 54.840 -0.079 0.000 0.759 85 L CB -0.551 41.429 42.059 -0.132 0.000 0.903 85 L HN 0.314 nan 8.230 nan 0.000 0.435 86 K N -0.414 119.987 120.400 0.001 0.000 2.057 86 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 86 K C 2.269 178.931 176.600 0.103 0.000 1.050 86 K CA 1.382 57.676 56.287 0.012 0.000 0.935 86 K CB -0.067 32.429 32.500 -0.007 0.000 0.715 86 K HN 0.121 nan 8.250 nan 0.000 0.439 87 S N 1.039 116.824 115.700 0.141 0.000 2.419 87 S HA -0.148 4.322 4.470 -0.000 0.000 0.235 87 S C 1.951 176.753 174.600 0.336 0.000 1.019 87 S CA 1.639 59.995 58.200 0.259 0.000 0.982 87 S CB -0.296 62.969 63.200 0.107 0.000 0.789 87 S HN 0.453 nan 8.310 nan 0.000 0.490 88 S N 0.669 116.489 115.700 0.200 0.000 2.469 88 S HA -0.063 4.406 4.470 -0.000 0.000 0.238 88 S C 0.690 175.471 174.600 0.303 0.000 0.998 88 S CA 0.377 58.669 58.200 0.153 0.000 0.957 88 S CB -0.874 62.358 63.200 0.053 0.000 0.764 88 S HN 0.344 nan 8.310 nan 0.000 0.514 89 F N 0.095 120.045 119.950 -0.000 0.000 3.100 89 F HA -0.273 4.254 4.527 -0.000 0.000 0.284 89 F C 1.252 177.072 175.800 0.033 0.000 0.875 89 F CA 0.121 58.129 58.000 0.013 0.000 1.039 89 F CB -1.790 37.214 39.000 0.007 0.000 1.111 89 F HN 0.455 nan 8.300 nan 0.000 0.575 90 A N -1.180 121.752 122.820 0.185 0.000 2.508 90 A HA 0.510 4.830 4.320 -0.000 0.000 0.257 90 A C 0.939 178.643 177.584 0.199 0.000 1.226 90 A CA 0.716 52.868 52.037 0.192 0.000 0.947 90 A CB 0.203 19.310 19.000 0.178 0.000 1.079 90 A HN 0.417 nan 8.150 nan 0.000 0.531 91 T N -4.139 110.482 114.554 0.113 0.000 2.916 91 T HA 0.474 4.823 4.350 -0.000 0.000 0.292 91 T C 0.644 175.366 174.700 0.038 0.000 1.055 91 T CA 0.003 62.164 62.100 0.101 0.000 1.009 91 T CB 1.427 70.349 68.868 0.090 0.000 1.118 91 T HN 0.635 nan 8.240 nan 0.000 0.497 92 C N 0.550 119.874 119.300 0.040 0.000 2.544 92 C HA 0.651 5.111 4.460 -0.000 0.000 0.475 92 C C 0.239 175.242 174.990 0.022 0.000 1.360 92 C CA -0.294 58.729 59.018 0.009 0.000 2.555 92 C CB -0.544 27.192 27.740 -0.007 0.000 3.012 92 C HN 0.666 nan 8.230 nan 0.000 0.552 93 V N 2.779 122.721 119.914 0.047 0.000 2.540 93 V HA 0.604 4.724 4.120 -0.000 0.000 0.302 93 V C -0.750 175.402 176.094 0.096 0.000 1.035 93 V CA -0.134 62.198 62.300 0.053 0.000 0.873 93 V CB 1.675 33.519 31.823 0.035 0.000 0.992 93 V HN 0.427 nan 8.190 nan 0.000 0.428 94 L N 5.010 126.294 121.223 0.102 0.000 2.365 94 L HA 0.766 5.106 4.340 -0.000 0.000 0.273 94 L C -0.914 176.016 176.870 0.100 0.000 1.000 94 L CA -0.895 54.048 54.840 0.171 0.000 0.819 94 L CB 2.217 44.417 42.059 0.234 0.000 1.284 94 L HN 0.309 nan 8.230 nan 0.000 0.418 95 V N 1.389 121.339 119.914 0.061 0.000 2.540 95 V HA 0.600 4.720 4.120 -0.000 0.000 0.302 95 V C -0.301 175.515 176.094 -0.464 0.000 1.035 95 V CA -0.295 61.946 62.300 -0.098 0.000 0.873 95 V CB 1.993 33.807 31.823 -0.015 0.000 0.992 95 V HN 0.836 nan 8.190 nan 0.000 0.428 96 S N 1.923 117.307 115.700 -0.525 0.000 2.599 96 S HA 0.392 4.862 4.470 -0.000 0.000 0.287 96 S C 0.607 174.829 174.600 -0.629 0.000 1.105 96 S CA -0.465 57.169 58.200 -0.943 0.000 0.899 96 S CB 2.113 64.856 63.200 -0.761 0.000 1.100 96 S HN 0.914 nan 8.310 nan 0.000 0.482 97 E N 0.923 120.597 120.200 -0.876 0.000 2.418 97 E HA -0.046 4.304 4.350 -0.000 0.000 0.197 97 E C 0.531 176.985 176.600 -0.244 0.000 1.026 97 E CA 0.748 56.826 56.400 -0.537 0.000 0.862 97 E CB 0.137 29.559 29.700 -0.465 0.000 0.799 97 E HN 0.571 nan 8.360 nan 0.000 0.518 98 E N 0.663 120.732 120.200 -0.219 0.000 2.442 98 E HA 0.024 4.374 4.350 -0.000 0.000 0.195 98 E C -0.482 176.070 176.600 -0.079 0.000 1.030 98 E CA 0.461 56.793 56.400 -0.113 0.000 0.869 98 E CB 0.224 29.888 29.700 -0.060 0.000 0.857 98 E HN 0.245 nan 8.360 nan 0.000 0.505 99 D N 0.493 120.858 120.400 -0.058 0.000 2.408 99 D HA 0.062 4.702 4.640 -0.000 0.000 0.243 99 D C 0.919 177.260 176.300 0.070 0.000 1.075 99 D CA -0.316 53.684 54.000 0.000 0.000 0.832 99 D CB 1.512 42.323 40.800 0.018 0.000 1.162 99 D HN -0.115 nan 8.370 nan 0.000 0.515 100 K N 0.887 121.300 120.400 0.022 0.000 2.360 100 K HA -0.141 4.179 4.320 -0.000 0.000 0.201 100 K C -0.242 176.505 176.600 0.245 0.000 1.046 100 K CA 0.834 57.162 56.287 0.068 0.000 0.940 100 K CB -0.157 32.349 32.500 0.010 0.000 0.748 100 K HN 0.229 nan 8.250 nan 0.000 0.465 101 N N -0.173 118.620 118.700 0.156 0.000 2.321 101 N HA 0.403 5.143 4.740 -0.000 0.000 0.290 101 N C -1.674 173.866 175.510 0.051 0.000 1.212 101 N CA -0.618 52.490 53.050 0.096 0.000 0.767 101 N CB 1.878 40.395 38.487 0.050 0.000 1.494 101 N HN 0.253 nan 8.380 nan 0.000 0.479 102 A N 0.924 123.749 122.820 0.008 0.000 2.477 102 A HA 0.307 4.627 4.320 -0.000 0.000 0.246 102 A C -0.122 177.471 177.584 0.014 0.000 1.078 102 A CA 0.017 52.050 52.037 -0.006 0.000 0.770 102 A CB -0.370 18.617 19.000 -0.021 0.000 1.011 102 A HN 0.638 nan 8.150 nan 0.000 0.494 103 I N 3.582 124.168 120.570 0.026 0.000 2.325 103 I HA 0.164 4.333 4.170 -0.000 0.000 0.291 103 I C -0.321 175.813 176.117 0.030 0.000 1.019 103 I CA -0.305 61.016 61.300 0.035 0.000 1.302 103 I CB 0.776 38.812 38.000 0.060 0.000 1.401 103 I HN 0.404 nan 8.210 nan 0.000 0.485 104 I N 7.303 127.882 120.570 0.015 0.000 2.331 104 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 104 I C 0.249 176.364 176.117 -0.004 0.000 0.998 104 I CA -0.584 60.719 61.300 0.005 0.000 1.267 104 I CB 1.362 39.359 38.000 -0.003 0.000 1.386 104 I HN 0.152 nan 8.210 nan 0.000 0.476 105 V N 6.163 126.070 119.914 -0.011 0.000 2.583 105 V HA 0.080 4.200 4.120 -0.000 0.000 0.287 105 V C 0.337 176.395 176.094 -0.061 0.000 1.051 105 V CA -0.762 61.516 62.300 -0.037 0.000 1.010 105 V CB 0.807 32.603 31.823 -0.046 0.000 0.988 105 V HN 0.671 nan 8.190 nan 0.000 0.478 106 E N 6.395 126.549 120.200 -0.078 0.000 2.568 106 E HA -0.007 4.343 4.350 -0.000 0.000 0.262 106 E C -1.765 174.768 176.600 -0.112 0.000 0.961 106 E CA -0.967 55.381 56.400 -0.086 0.000 0.945 106 E CB -0.170 29.475 29.700 -0.093 0.000 0.924 106 E HN 0.395 nan 8.360 nan 0.000 0.467 107 P HA -0.277 nan 4.420 nan 0.000 0.217 107 P C 0.890 178.127 177.300 -0.104 0.000 1.151 107 P CA 1.580 64.634 63.100 -0.076 0.000 0.849 107 P CB 0.079 31.751 31.700 -0.047 0.000 0.787 108 E N 0.315 120.441 120.200 -0.123 0.000 2.409 108 E HA -0.158 4.192 4.350 -0.000 0.000 0.198 108 E C 0.743 177.124 176.600 -0.365 0.000 1.024 108 E CA 1.029 57.346 56.400 -0.138 0.000 0.861 108 E CB -0.449 29.200 29.700 -0.087 0.000 0.788 108 E HN 0.317 nan 8.360 nan 0.000 0.521 109 K N 0.668 120.768 120.400 -0.500 0.000 2.564 109 K HA 0.256 4.575 4.320 -0.000 0.000 0.201 109 K C -0.201 176.141 176.600 -0.430 0.000 1.086 109 K CA -0.339 55.377 56.287 -0.951 0.000 1.062 109 K CB 0.991 32.893 32.500 -0.996 0.000 0.849 109 K HN -0.101 nan 8.250 nan 0.000 0.529 110 R N 1.142 121.513 120.500 -0.216 0.000 2.347 110 R HA 0.199 4.539 4.340 -0.000 0.000 0.304 110 R C 0.496 176.779 176.300 -0.029 0.000 1.072 110 R CA -0.046 55.996 56.100 -0.096 0.000 0.980 110 R CB 0.992 31.252 30.300 -0.068 0.000 0.986 110 R HN 0.179 nan 8.270 nan 0.000 0.448 111 G N 0.946 109.749 108.800 0.005 0.000 2.971 111 G HA2 0.191 4.151 3.960 -0.000 0.000 0.235 111 G HA3 0.191 4.151 3.960 -0.000 0.000 0.235 111 G C -0.001 174.885 174.900 -0.024 0.000 1.351 111 G CA -0.565 44.560 45.100 0.042 0.000 1.039 111 G HN 0.635 nan 8.290 nan 0.000 0.563 112 K N -1.459 118.870 120.400 -0.118 0.000 2.358 112 K HA 0.260 4.580 4.320 -0.000 0.000 0.200 112 K C -0.856 175.520 176.600 -0.373 0.000 1.030 112 K CA -0.224 55.902 56.287 -0.268 0.000 1.097 112 K CB 0.239 32.513 32.500 -0.377 0.000 0.862 112 K HN 0.305 nan 8.250 nan 0.000 0.534 113 Y N 1.254 121.575 120.300 0.035 0.000 2.308 113 Y HA 0.315 4.865 4.550 -0.000 0.000 0.329 113 Y C 0.020 175.960 175.900 0.067 0.000 1.111 113 Y CA -1.067 57.063 58.100 0.049 0.000 1.179 113 Y CB 1.706 40.184 38.460 0.030 0.000 1.201 113 Y HN -0.274 nan 8.280 nan 0.000 0.483 114 V N 4.724 124.793 119.914 0.259 0.000 2.435 114 V HA 0.508 4.628 4.120 -0.000 0.000 0.290 114 V C -0.544 175.721 176.094 0.285 0.000 1.030 114 V CA -0.823 61.612 62.300 0.224 0.000 0.881 114 V CB 1.514 33.451 31.823 0.190 0.000 0.983 114 V HN 0.511 nan 8.190 nan 0.000 0.445 115 V N 3.695 123.764 119.914 0.258 0.000 2.540 115 V HA 0.485 4.605 4.120 -0.000 0.000 0.302 115 V C -0.416 175.898 176.094 0.365 0.000 1.035 115 V CA -0.488 61.989 62.300 0.296 0.000 0.873 115 V CB 1.918 33.884 31.823 0.237 0.000 0.992 115 V HN 0.971 nan 8.190 nan 0.000 0.428 116 C N 5.835 125.365 119.300 0.383 0.000 2.369 116 C HA 0.907 5.367 4.460 -0.000 0.000 0.322 116 C C -0.443 174.786 174.990 0.399 0.000 1.258 116 C CA -0.890 58.321 59.018 0.322 0.000 1.487 116 C CB 0.009 27.956 27.740 0.345 0.000 2.165 116 C HN 0.849 nan 8.230 nan 0.000 0.483 117 F N 0.117 120.156 119.950 0.147 0.000 2.668 117 F HA 0.653 5.180 4.527 -0.000 0.000 0.309 117 F C -1.064 174.710 175.800 -0.044 0.000 1.117 117 F CA -1.069 57.006 58.000 0.126 0.000 0.951 117 F CB 1.093 40.167 39.000 0.124 0.000 1.323 117 F HN 0.347 nan 8.300 nan 0.000 0.451 118 D N 3.860 124.375 120.400 0.193 0.000 2.472 118 D HA 0.322 4.962 4.640 -0.000 0.000 0.234 118 D C -1.766 174.690 176.300 0.261 0.000 1.088 118 D CA -2.402 51.642 54.000 0.073 0.000 0.882 118 D CB 1.867 42.776 40.800 0.181 0.000 1.037 118 D HN 0.331 nan 8.370 nan 0.000 0.520 119 P HA -0.105 nan 4.420 nan 0.000 0.217 119 P C 0.368 177.804 177.300 0.228 0.000 1.148 119 P CA 0.469 63.769 63.100 0.334 0.000 0.828 119 P CB 0.824 32.718 31.700 0.323 0.000 0.783 120 L N -0.092 121.235 121.223 0.174 0.000 2.628 120 L HA 0.370 4.710 4.340 -0.000 0.000 0.258 120 L C -1.409 175.536 176.870 0.126 0.000 1.027 120 L CA -0.682 54.256 54.840 0.164 0.000 0.910 120 L CB 1.163 43.288 42.059 0.111 0.000 1.157 120 L HN -0.298 nan 8.230 nan 0.000 0.452 121 D N 2.797 123.276 120.400 0.132 0.000 2.210 121 D HA 0.675 5.315 4.640 -0.000 0.000 0.249 121 D C 0.926 177.271 176.300 0.075 0.000 1.078 121 D CA 0.933 54.989 54.000 0.092 0.000 0.875 121 D CB 1.350 42.196 40.800 0.076 0.000 1.175 121 D HN 0.776 nan 8.370 nan 0.000 0.440 122 G N 2.318 111.153 108.800 0.060 0.000 2.161 122 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.140 122 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.140 122 G C 1.019 175.949 174.900 0.050 0.000 1.040 122 G CA 0.417 45.546 45.100 0.047 0.000 0.735 122 G HN 0.612 nan 8.290 nan 0.000 0.496 123 S N 1.049 116.782 115.700 0.055 0.000 2.444 123 S HA -0.354 4.116 4.470 -0.000 0.000 0.274 123 S C 2.859 177.487 174.600 0.047 0.000 1.130 123 S CA 3.571 61.801 58.200 0.050 0.000 1.243 123 S CB -0.580 62.651 63.200 0.052 0.000 1.166 123 S HN 1.906 nan 8.310 nan 0.000 0.439 124 S N 0.927 116.661 115.700 0.056 0.000 2.469 124 S HA 0.023 4.493 4.470 -0.000 0.000 0.238 124 S C 1.465 176.091 174.600 0.044 0.000 0.998 124 S CA 1.105 59.338 58.200 0.055 0.000 0.957 124 S CB -0.546 62.698 63.200 0.075 0.000 0.764 124 S HN 0.664 nan 8.310 nan 0.000 0.514 125 N N 0.867 119.590 118.700 0.038 0.000 2.280 125 N HA 0.322 5.062 4.740 -0.000 0.000 0.192 125 N C 1.269 176.796 175.510 0.029 0.000 1.109 125 N CA 0.186 53.254 53.050 0.030 0.000 0.855 125 N CB -0.060 38.440 38.487 0.022 0.000 0.974 125 N HN 0.486 nan 8.380 nan 0.000 0.482 126 I N 1.141 121.729 120.570 0.030 0.000 2.113 126 I HA -0.249 3.921 4.170 -0.000 0.000 0.238 126 I C 1.259 177.387 176.117 0.018 0.000 1.070 126 I CA 1.316 62.631 61.300 0.024 0.000 1.332 126 I CB -0.178 37.835 38.000 0.022 0.000 1.044 126 I HN -0.078 nan 8.210 nan 0.000 0.402 127 D N 0.384 120.794 120.400 0.018 0.000 2.378 127 D HA -0.095 4.545 4.640 -0.000 0.000 0.222 127 D C 1.756 178.065 176.300 0.015 0.000 0.980 127 D CA 0.964 54.973 54.000 0.015 0.000 0.907 127 D CB -0.208 40.601 40.800 0.015 0.000 0.899 127 D HN 0.536 nan 8.370 nan 0.000 0.527 128 C N -1.019 118.293 119.300 0.019 0.000 2.974 128 C HA 0.437 4.897 4.460 -0.000 0.000 0.282 128 C C 1.261 176.262 174.990 0.018 0.000 1.292 128 C CA -0.585 58.444 59.018 0.019 0.000 1.710 128 C CB -1.114 26.639 27.740 0.022 0.000 2.036 128 C HN 0.313 nan 8.230 nan 0.000 0.629 129 L N -0.497 120.737 121.223 0.018 0.000 3.898 129 L HA -0.137 4.203 4.340 -0.000 0.000 0.407 129 L C 0.110 176.994 176.870 0.024 0.000 1.207 129 L CA -0.131 54.721 54.840 0.020 0.000 0.931 129 L CB -2.391 39.678 42.059 0.016 0.000 2.014 129 L HN 0.391 nan 8.230 nan 0.000 0.858 130 V N -0.178 119.750 119.914 0.024 0.000 2.785 130 V HA 0.261 4.381 4.120 -0.000 0.000 0.300 130 V C 1.265 177.377 176.094 0.031 0.000 1.062 130 V CA -0.059 62.254 62.300 0.023 0.000 1.029 130 V CB 1.829 33.661 31.823 0.015 0.000 1.024 130 V HN 0.340 nan 8.190 nan 0.000 0.477 131 S N 4.729 120.446 115.700 0.027 0.000 2.593 131 S HA 0.187 4.657 4.470 -0.000 0.000 0.300 131 S C -0.126 174.502 174.600 0.047 0.000 1.267 131 S CA 0.268 58.491 58.200 0.038 0.000 1.065 131 S CB -0.504 62.701 63.200 0.008 0.000 0.807 131 S HN 0.592 nan 8.310 nan 0.000 0.499 132 I N -0.844 119.792 120.570 0.111 0.000 3.074 132 I HA 1.024 5.194 4.170 -0.000 0.000 0.310 132 I C 0.188 176.450 176.117 0.240 0.000 1.153 132 I CA -1.146 60.238 61.300 0.140 0.000 0.993 132 I CB 2.148 40.237 38.000 0.148 0.000 1.237 132 I HN 0.647 nan 8.210 nan 0.000 0.443 133 G N 0.989 109.907 108.800 0.196 0.000 2.815 133 G HA2 0.681 4.641 3.960 -0.000 0.000 0.305 133 G HA3 0.681 4.641 3.960 -0.000 0.000 0.305 133 G C -1.598 173.436 174.900 0.222 0.000 1.277 133 G CA -0.540 44.612 45.100 0.086 0.000 0.795 133 G HN 0.666 nan 8.290 nan 0.000 0.528 134 T N 0.872 115.508 114.554 0.137 0.000 2.886 134 T HA 0.602 4.952 4.350 -0.000 0.000 0.292 134 T C -0.713 174.118 174.700 0.219 0.000 1.012 134 T CA -0.283 61.961 62.100 0.241 0.000 0.982 134 T CB 1.360 70.412 68.868 0.307 0.000 1.018 134 T HN 0.408 nan 8.240 nan 0.000 0.451 135 I N 3.632 124.342 120.570 0.234 0.000 2.603 135 I HA 0.707 4.877 4.170 -0.000 0.000 0.300 135 I C -0.718 175.556 176.117 0.262 0.000 1.017 135 I CA -1.297 60.087 61.300 0.140 0.000 1.098 135 I CB 1.428 39.492 38.000 0.107 0.000 1.279 135 I HN 0.721 nan 8.210 nan 0.000 0.437 136 F N 1.299 121.336 119.950 0.144 0.000 2.641 136 F HA 0.884 5.411 4.527 -0.000 0.000 0.308 136 F C -0.394 175.433 175.800 0.044 0.000 1.105 136 F CA -0.917 57.161 58.000 0.130 0.000 0.964 136 F CB 1.694 40.727 39.000 0.056 0.000 1.294 136 F HN 0.539 nan 8.300 nan 0.000 0.442 137 G N 2.268 111.209 108.800 0.235 0.000 2.591 137 G HA2 0.718 4.677 3.960 -0.000 0.000 0.306 137 G HA3 0.718 4.677 3.960 -0.000 0.000 0.306 137 G C -1.914 172.980 174.900 -0.010 0.000 1.334 137 G CA -1.030 44.066 45.100 -0.007 0.000 0.981 137 G HN 0.805 nan 8.290 nan 0.000 0.491 138 I N 1.154 121.587 120.570 -0.228 0.000 2.466 138 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 138 I C -1.142 174.793 176.117 -0.302 0.000 1.026 138 I CA -0.760 60.456 61.300 -0.141 0.000 1.078 138 I CB 2.000 39.941 38.000 -0.099 0.000 1.249 138 I HN 0.376 nan 8.210 nan 0.000 0.429 139 Y N 4.087 124.467 120.300 0.133 0.000 2.549 139 Y HA 0.565 5.115 4.550 -0.000 0.000 0.339 139 Y C 0.082 176.097 175.900 0.192 0.000 1.053 139 Y CA -0.841 57.333 58.100 0.123 0.000 1.105 139 Y CB 1.722 40.226 38.460 0.073 0.000 1.258 139 Y HN 0.425 nan 8.280 nan 0.000 0.478 140 R N 1.995 122.665 120.500 0.284 0.000 2.346 140 R HA 0.339 4.679 4.340 -0.000 0.000 0.311 140 R C -0.660 175.652 176.300 0.021 0.000 0.983 140 R CA -1.008 55.130 56.100 0.063 0.000 0.880 140 R CB 0.793 31.124 30.300 0.052 0.000 1.100 140 R HN 0.596 nan 8.270 nan 0.000 0.453 141 K N 2.465 122.822 120.400 -0.073 0.000 2.530 141 K HA -0.148 4.172 4.320 -0.000 0.000 0.280 141 K C -0.164 176.415 176.600 -0.035 0.000 1.004 141 K CA 0.841 57.099 56.287 -0.048 0.000 1.071 141 K CB 0.180 32.632 32.500 -0.081 0.000 0.876 141 K HN 0.793 nan 8.250 nan 0.000 0.487 142 N N 1.627 120.314 118.700 -0.022 0.000 2.467 142 N HA 0.134 4.874 4.740 -0.000 0.000 0.278 142 N C -1.481 174.016 175.510 -0.021 0.000 1.306 142 N CA -0.550 52.490 53.050 -0.016 0.000 0.905 142 N CB 0.444 38.926 38.487 -0.009 0.000 1.236 142 N HN 0.410 nan 8.380 nan 0.000 0.509 143 S N -1.660 114.025 115.700 -0.026 0.000 2.614 143 S HA 0.101 4.571 4.470 -0.000 0.000 0.280 143 S C 0.265 174.849 174.600 -0.026 0.000 1.111 143 S CA -0.620 57.566 58.200 -0.024 0.000 0.847 143 S CB 0.968 64.154 63.200 -0.024 0.000 1.079 143 S HN 0.189 nan 8.310 nan 0.000 0.452 144 T N -1.916 112.625 114.554 -0.022 0.000 3.107 144 T HA 0.180 4.530 4.350 -0.000 0.000 0.249 144 T C 0.267 174.955 174.700 -0.020 0.000 1.096 144 T CA 0.407 62.494 62.100 -0.022 0.000 1.012 144 T CB -0.751 68.106 68.868 -0.018 0.000 0.977 144 T HN 0.766 nan 8.240 nan 0.000 0.527 145 D N 1.070 121.458 120.400 -0.019 0.000 2.383 145 D HA 0.117 4.757 4.640 -0.000 0.000 0.248 145 D C -0.064 176.225 176.300 -0.019 0.000 1.170 145 D CA -0.638 53.352 54.000 -0.018 0.000 0.977 145 D CB 0.715 41.505 40.800 -0.017 0.000 1.120 145 D HN 0.059 nan 8.370 nan 0.000 0.481 146 E N 1.280 121.470 120.200 -0.017 0.000 2.529 146 E HA 0.048 4.398 4.350 -0.000 0.000 0.259 146 E C -1.731 174.858 176.600 -0.019 0.000 0.966 146 E CA -0.845 55.544 56.400 -0.018 0.000 0.937 146 E CB 0.027 29.717 29.700 -0.016 0.000 0.923 146 E HN 0.338 nan 8.360 nan 0.000 0.468 147 P HA -0.037 nan 4.420 nan 0.000 0.266 147 P C -0.542 176.749 177.300 -0.016 0.000 1.195 147 P CA 0.167 63.256 63.100 -0.018 0.000 0.768 147 P CB 0.748 32.438 31.700 -0.016 0.000 0.838 148 S N -0.355 115.335 115.700 -0.017 0.000 2.636 148 S HA 0.155 4.625 4.470 -0.000 0.000 0.268 148 S C 0.957 175.543 174.600 -0.023 0.000 1.159 148 S CA -0.777 57.413 58.200 -0.017 0.000 0.815 148 S CB 1.122 64.311 63.200 -0.018 0.000 1.130 148 S HN 0.425 nan 8.310 nan 0.000 0.471 149 E N 1.026 121.211 120.200 -0.025 0.000 2.164 149 E HA -0.302 4.048 4.350 -0.000 0.000 0.206 149 E C 1.797 178.367 176.600 -0.051 0.000 1.032 149 E CA 1.848 58.226 56.400 -0.037 0.000 0.832 149 E CB -0.190 29.487 29.700 -0.037 0.000 0.742 149 E HN 0.587 nan 8.360 nan 0.000 0.460 150 K N 0.462 120.834 120.400 -0.046 0.000 2.228 150 K HA -0.237 4.083 4.320 -0.000 0.000 0.205 150 K C 1.184 177.742 176.600 -0.069 0.000 1.045 150 K CA 1.860 58.115 56.287 -0.054 0.000 0.931 150 K CB -0.102 32.374 32.500 -0.041 0.000 0.727 150 K HN 0.276 nan 8.250 nan 0.000 0.458 151 D N -0.242 120.122 120.400 -0.060 0.000 2.224 151 D HA -0.099 4.541 4.640 -0.000 0.000 0.205 151 D C 1.449 177.680 176.300 -0.115 0.000 0.965 151 D CA 1.013 54.972 54.000 -0.067 0.000 0.852 151 D CB 0.189 40.969 40.800 -0.033 0.000 0.947 151 D HN 0.347 nan 8.370 nan 0.000 0.494 152 A N 0.545 123.298 122.820 -0.113 0.000 2.218 152 A HA 0.096 4.416 4.320 -0.000 0.000 0.209 152 A C 1.668 179.101 177.584 -0.252 0.000 1.168 152 A CA -0.076 51.863 52.037 -0.163 0.000 0.804 152 A CB -0.225 18.736 19.000 -0.065 0.000 0.834 152 A HN 0.128 nan 8.150 nan 0.000 0.482 153 L N 1.091 122.195 121.223 -0.198 0.000 2.922 153 L HA 0.091 4.431 4.340 -0.000 0.000 0.244 153 L C 0.119 176.860 176.870 -0.215 0.000 1.324 153 L CA -0.086 54.647 54.840 -0.180 0.000 1.172 153 L CB -0.540 41.450 42.059 -0.115 0.000 1.545 153 L HN 0.461 nan 8.230 nan 0.000 0.438 154 Q N 1.485 121.058 119.800 -0.378 0.000 2.214 154 Q HA 0.403 4.743 4.340 -0.000 0.000 0.251 154 Q C -2.189 173.672 176.000 -0.232 0.000 0.936 154 Q CA -1.992 53.609 55.803 -0.337 0.000 0.894 154 Q CB 1.444 29.886 28.738 -0.494 0.000 1.252 154 Q HN 0.028 nan 8.270 nan 0.000 0.448 155 P HA -0.008 nan 4.420 nan 0.000 0.274 155 P C 0.327 177.732 177.300 0.176 0.000 1.231 155 P CA 0.028 63.148 63.100 0.034 0.000 0.790 155 P CB 0.739 32.461 31.700 0.036 0.000 0.951 156 G N 2.342 111.257 108.800 0.191 0.000 2.505 156 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.220 156 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.220 156 G C 1.678 176.730 174.900 0.254 0.000 1.145 156 G CA 0.653 45.908 45.100 0.258 0.000 0.761 156 G HN 0.426 nan 8.290 nan 0.000 0.571 157 R N 0.983 121.599 120.500 0.195 0.000 2.185 157 R HA -0.075 4.264 4.340 -0.000 0.000 0.247 157 R C 2.059 178.484 176.300 0.208 0.000 1.159 157 R CA 1.690 57.899 56.100 0.181 0.000 0.988 157 R CB -0.733 29.637 30.300 0.116 0.000 0.871 157 R HN 0.582 nan 8.270 nan 0.000 0.458 158 N N -0.434 118.411 118.700 0.242 0.000 2.461 158 N HA 0.003 4.743 4.740 -0.000 0.000 0.188 158 N C -0.399 175.231 175.510 0.200 0.000 1.134 158 N CA -0.314 52.886 53.050 0.251 0.000 0.878 158 N CB 0.097 38.756 38.487 0.287 0.000 0.972 158 N HN 0.132 nan 8.380 nan 0.000 0.456 159 L N 1.193 122.431 121.223 0.024 0.000 2.525 159 L HA -0.057 4.283 4.340 -0.000 0.000 0.278 159 L C 1.383 178.090 176.870 -0.272 0.000 1.218 159 L CA -0.201 54.375 54.840 -0.439 0.000 0.878 159 L CB 0.984 42.607 42.059 -0.726 0.000 1.127 159 L HN -0.026 nan 8.230 nan 0.000 0.492 160 V N 2.371 122.125 119.914 -0.266 0.000 3.125 160 V HA 0.272 4.392 4.120 -0.000 0.000 0.249 160 V C 0.602 176.600 176.094 -0.161 0.000 1.113 160 V CA 0.985 63.231 62.300 -0.090 0.000 1.106 160 V CB 0.295 32.137 31.823 0.031 0.000 0.768 160 V HN 0.852 nan 8.190 nan 0.000 0.468 161 A N -0.557 122.065 122.820 -0.331 0.000 2.577 161 A HA 0.898 5.218 4.320 -0.000 0.000 0.297 161 A C -1.051 176.346 177.584 -0.311 0.000 1.060 161 A CA 0.182 52.069 52.037 -0.250 0.000 0.697 161 A CB 1.523 20.472 19.000 -0.085 0.000 1.281 161 A HN 0.821 nan 8.150 nan 0.000 0.402 162 A N 0.186 122.866 122.820 -0.234 0.000 2.594 162 A HA 1.018 5.338 4.320 -0.000 0.000 0.296 162 A C -0.135 177.234 177.584 -0.357 0.000 1.061 162 A CA 0.208 52.081 52.037 -0.274 0.000 0.689 162 A CB 1.093 19.853 19.000 -0.400 0.000 1.280 162 A HN 2.758 nan 8.150 nan 0.000 0.406 163 G N -0.642 107.511 108.800 -1.078 0.000 2.341 163 G HA2 0.710 4.670 3.960 -0.000 0.000 0.299 163 G HA3 0.710 4.670 3.960 -0.000 0.000 0.299 163 G C -1.533 172.650 174.900 -1.195 0.000 1.274 163 G CA 0.329 44.864 45.100 -0.942 0.000 0.853 163 G HN 2.177 nan 8.290 nan 0.000 0.493 164 Y N -2.248 117.727 120.300 -0.542 0.000 2.597 164 Y HA 0.861 5.411 4.550 -0.000 0.000 0.340 164 Y C -0.234 175.602 175.900 -0.106 0.000 1.097 164 Y CA -1.380 56.557 58.100 -0.273 0.000 1.037 164 Y CB 1.342 39.669 38.460 -0.222 0.000 1.305 164 Y HN 1.225 nan 8.280 nan 0.000 0.463 165 A N 2.382 125.210 122.820 0.013 0.000 2.304 165 A HA 0.706 5.026 4.320 -0.000 0.000 0.323 165 A C -1.842 175.510 177.584 -0.387 0.000 1.195 165 A CA -0.677 51.217 52.037 -0.238 0.000 0.826 165 A CB 1.184 19.990 19.000 -0.322 0.000 1.184 165 A HN 0.826 nan 8.150 nan 0.000 0.496 166 L N 3.063 124.079 121.223 -0.345 0.000 2.294 166 L HA 0.558 4.898 4.340 -0.000 0.000 0.283 166 L C -1.521 175.168 176.870 -0.302 0.000 1.015 166 L CA -0.323 54.342 54.840 -0.292 0.000 0.831 166 L CB 0.541 42.482 42.059 -0.196 0.000 1.217 166 L HN 0.579 nan 8.230 nan 0.000 0.420 167 Y N 5.142 125.460 120.300 0.031 0.000 2.812 167 Y HA 0.556 5.106 4.550 -0.000 0.000 0.354 167 Y C 1.095 176.997 175.900 0.003 0.000 1.276 167 Y CA -0.216 57.899 58.100 0.024 0.000 1.639 167 Y CB -0.015 38.464 38.460 0.032 0.000 1.741 167 Y HN 0.685 nan 8.280 nan 0.000 0.479 168 G N 0.340 109.184 108.800 0.072 0.000 3.022 168 G HA2 0.094 4.054 3.960 -0.000 0.000 0.157 168 G HA3 0.094 4.054 3.960 -0.000 0.000 0.157 168 G C 1.180 176.107 174.900 0.044 0.000 1.468 168 G CA 0.095 45.218 45.100 0.039 0.000 1.058 168 G HN 0.375 nan 8.290 nan 0.000 0.581 169 S N -0.824 114.892 115.700 0.027 0.000 2.447 169 S HA 0.404 4.874 4.470 -0.000 0.000 0.233 169 S C 0.862 175.480 174.600 0.030 0.000 1.006 169 S CA 1.054 59.272 58.200 0.029 0.000 0.957 169 S CB -0.250 62.966 63.200 0.028 0.000 0.773 169 S HN 1.330 nan 8.310 nan 0.000 0.507 170 A N 0.045 122.882 122.820 0.027 0.000 2.556 170 A HA 0.684 5.004 4.320 -0.000 0.000 0.294 170 A C -0.618 176.988 177.584 0.036 0.000 1.091 170 A CA -0.711 51.344 52.037 0.029 0.000 0.704 170 A CB 1.175 20.187 19.000 0.020 0.000 1.300 170 A HN 0.126 nan 8.150 nan 0.000 0.406 171 T N 1.984 116.574 114.554 0.059 0.000 2.749 171 T HA 0.554 4.904 4.350 -0.000 0.000 0.287 171 T C -0.291 174.460 174.700 0.085 0.000 0.970 171 T CA 0.153 62.307 62.100 0.090 0.000 0.980 171 T CB 0.210 69.190 68.868 0.186 0.000 0.924 171 T HN 0.623 nan 8.240 nan 0.000 0.456 172 M N 4.724 124.331 119.600 0.012 0.000 2.464 172 M HA 0.670 5.150 4.480 -0.000 0.000 0.308 172 M C -1.923 174.350 176.300 -0.044 0.000 1.127 172 M CA -1.019 54.295 55.300 0.023 0.000 0.913 172 M CB 1.889 34.442 32.600 -0.078 0.000 1.689 172 M HN 0.522 nan 8.290 nan 0.000 0.445 173 L N 5.019 126.233 121.223 -0.015 0.000 2.333 173 L HA 0.699 5.039 4.340 -0.000 0.000 0.280 173 L C -1.652 175.122 176.870 -0.160 0.000 1.004 173 L CA -0.775 53.947 54.840 -0.197 0.000 0.820 173 L CB 1.839 43.620 42.059 -0.464 0.000 1.247 173 L HN 0.577 nan 8.230 nan 0.000 0.416 174 V N 5.858 125.523 119.914 -0.415 0.000 2.357 174 V HA 0.384 4.504 4.120 -0.000 0.000 0.284 174 V C -0.352 175.586 176.094 -0.261 0.000 1.018 174 V CA -0.531 61.544 62.300 -0.375 0.000 0.841 174 V CB 1.537 32.915 31.823 -0.741 0.000 0.991 174 V HN 0.529 nan 8.190 nan 0.000 0.437 175 L N 5.039 126.250 121.223 -0.021 0.000 2.322 175 L HA 0.925 5.265 4.340 -0.000 0.000 0.281 175 L C 0.056 176.987 176.870 0.101 0.000 1.014 175 L CA -0.188 54.685 54.840 0.054 0.000 0.815 175 L CB 1.481 43.568 42.059 0.047 0.000 1.247 175 L HN 0.735 nan 8.230 nan 0.000 0.421 176 A N 6.637 129.538 122.820 0.135 0.000 2.343 176 A HA 0.890 5.210 4.320 -0.000 0.000 0.308 176 A C -0.778 177.028 177.584 0.370 0.000 1.092 176 A CA -0.582 51.600 52.037 0.242 0.000 0.751 176 A CB 1.014 20.193 19.000 0.299 0.000 1.203 176 A HN 0.767 nan 8.150 nan 0.000 0.452 177 M N 1.687 121.487 119.600 0.334 0.000 2.744 177 M HA 0.288 4.767 4.480 -0.000 0.000 0.283 177 M C 1.226 177.689 176.300 0.271 0.000 1.275 177 M CA -0.720 54.770 55.300 0.317 0.000 0.796 177 M CB 1.603 34.317 32.600 0.190 0.000 1.739 177 M HN 0.486 nan 8.290 nan 0.000 0.454 178 V N 2.303 122.355 119.914 0.230 0.000 2.277 178 V HA -0.347 3.773 4.120 -0.000 0.000 0.253 178 V C 2.060 178.199 176.094 0.075 0.000 1.067 178 V CA 3.052 65.434 62.300 0.136 0.000 1.047 178 V CB -0.673 31.215 31.823 0.108 0.000 0.649 178 V HN 0.979 nan 8.190 nan 0.000 0.447 179 N N 0.588 119.340 118.700 0.087 0.000 2.084 179 N HA 0.126 4.866 4.740 -0.000 0.000 0.190 179 N C 0.890 176.440 175.510 0.067 0.000 1.030 179 N CA 1.854 54.947 53.050 0.071 0.000 0.849 179 N CB -0.362 38.173 38.487 0.080 0.000 1.012 179 N HN 0.752 nan 8.380 nan 0.000 0.423 180 G N -0.969 107.886 108.800 0.092 0.000 2.336 180 G HA2 0.368 4.328 3.960 -0.000 0.000 0.286 180 G HA3 0.368 4.328 3.960 -0.000 0.000 0.286 180 G C -2.123 172.830 174.900 0.088 0.000 1.269 180 G CA -0.293 44.845 45.100 0.063 0.000 0.873 180 G HN 0.069 nan 8.290 nan 0.000 0.494 181 V N 0.822 120.766 119.914 0.051 0.000 2.540 181 V HA 0.654 4.774 4.120 -0.000 0.000 0.302 181 V C -0.507 175.581 176.094 -0.010 0.000 1.035 181 V CA -0.798 61.526 62.300 0.040 0.000 0.873 181 V CB 1.560 33.393 31.823 0.017 0.000 0.992 181 V HN 0.713 nan 8.190 nan 0.000 0.428 182 N N 1.999 120.679 118.700 -0.033 0.000 2.229 182 N HA 0.666 5.406 4.740 -0.000 0.000 0.298 182 N C -1.383 173.989 175.510 -0.229 0.000 1.114 182 N CA -0.514 52.401 53.050 -0.224 0.000 0.776 182 N CB 1.997 40.200 38.487 -0.473 0.000 1.501 182 N HN 0.622 nan 8.380 nan 0.000 0.474 183 C N 1.608 120.674 119.300 -0.390 0.000 2.351 183 C HA 0.573 5.033 4.460 -0.000 0.000 0.326 183 C C -1.034 173.716 174.990 -0.400 0.000 1.272 183 C CA -0.849 58.040 59.018 -0.215 0.000 1.650 183 C CB -1.137 26.552 27.740 -0.085 0.000 2.257 183 C HN 0.581 nan 8.230 nan 0.000 0.505 184 F N 2.916 122.801 119.950 -0.109 0.000 2.460 184 F HA 0.510 5.037 4.527 -0.000 0.000 0.341 184 F C 0.198 176.052 175.800 0.091 0.000 1.130 184 F CA -0.987 56.999 58.000 -0.023 0.000 0.962 184 F CB 1.037 40.016 39.000 -0.035 0.000 1.171 184 F HN 0.410 nan 8.300 nan 0.000 0.436 185 M N 4.434 124.155 119.600 0.202 0.000 2.162 185 M HA 0.375 4.855 4.480 -0.000 0.000 0.356 185 M C -0.953 175.435 176.300 0.147 0.000 1.303 185 M CA -0.749 54.639 55.300 0.145 0.000 1.116 185 M CB 0.613 33.250 32.600 0.061 0.000 1.632 185 M HN 0.530 nan 8.290 nan 0.000 0.469 186 L N 5.482 126.758 121.223 0.089 0.000 2.360 186 L HA 0.310 4.650 4.340 -0.000 0.000 0.276 186 L C -0.658 176.133 176.870 -0.133 0.000 1.121 186 L CA 0.531 55.267 54.840 -0.173 0.000 0.845 186 L CB 0.318 42.197 42.059 -0.301 0.000 1.143 186 L HN 0.634 nan 8.230 nan 0.000 0.452 187 D N 7.415 127.718 120.400 -0.161 0.000 2.443 187 D HA 0.266 4.906 4.640 -0.000 0.000 0.221 187 D C -1.822 174.406 176.300 -0.121 0.000 1.097 187 D CA -1.862 52.079 54.000 -0.098 0.000 0.865 187 D CB 1.654 42.416 40.800 -0.063 0.000 1.034 187 D HN 0.442 nan 8.370 nan 0.000 0.511 188 P HA -0.093 nan 4.420 nan 0.000 0.225 188 P C 0.901 178.162 177.300 -0.065 0.000 1.148 188 P CA 0.438 63.487 63.100 -0.085 0.000 0.779 188 P CB 0.366 32.033 31.700 -0.056 0.000 0.780 189 A N 0.318 123.106 122.820 -0.054 0.000 2.072 189 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 189 A C 1.908 179.466 177.584 -0.044 0.000 1.156 189 A CA 0.890 52.903 52.037 -0.040 0.000 0.701 189 A CB -0.876 18.107 19.000 -0.029 0.000 0.816 189 A HN 0.400 nan 8.150 nan 0.000 0.458 190 I N -6.193 114.343 120.570 -0.057 0.000 4.219 190 I HA 0.475 4.644 4.170 -0.000 0.000 0.329 190 I C 0.858 176.929 176.117 -0.077 0.000 1.427 190 I CA 0.064 61.332 61.300 -0.054 0.000 1.151 190 I CB -0.011 37.967 38.000 -0.038 0.000 1.369 190 I HN 0.174 nan 8.210 nan 0.000 0.521 191 G N 2.079 110.810 108.800 -0.114 0.000 2.421 191 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.300 191 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.300 191 G C -0.296 174.493 174.900 -0.186 0.000 0.974 191 G CA 0.871 45.872 45.100 -0.164 0.000 1.062 191 G HN 0.645 nan 8.290 nan 0.000 0.514 192 E N -1.029 119.047 120.200 -0.206 0.000 2.256 192 E HA 0.650 5.000 4.350 -0.000 0.000 0.268 192 E C -0.444 176.055 176.600 -0.170 0.000 0.877 192 E CA -0.975 55.347 56.400 -0.129 0.000 0.757 192 E CB 0.615 30.296 29.700 -0.032 0.000 1.183 192 E HN 0.087 nan 8.360 nan 0.000 0.418 193 F N 4.317 124.279 119.950 0.021 0.000 2.444 193 F HA 0.300 4.827 4.527 -0.000 0.000 0.360 193 F C 0.187 176.077 175.800 0.150 0.000 1.106 193 F CA -0.415 57.621 58.000 0.060 0.000 1.170 193 F CB 0.492 39.481 39.000 -0.019 0.000 1.113 193 F HN 0.281 nan 8.300 nan 0.000 0.521 194 I N 5.327 126.065 120.570 0.280 0.000 2.336 194 I HA 0.133 4.303 4.170 -0.000 0.000 0.292 194 I C -0.225 175.964 176.117 0.118 0.000 0.991 194 I CA -0.934 60.478 61.300 0.187 0.000 1.227 194 I CB 1.290 39.338 38.000 0.080 0.000 1.366 194 I HN 0.342 nan 8.210 nan 0.000 0.466 195 L N 9.057 130.282 121.223 0.004 0.000 2.500 195 L HA 0.068 4.408 4.340 -0.000 0.000 0.272 195 L C 0.802 177.531 176.870 -0.235 0.000 1.149 195 L CA 0.643 55.244 54.840 -0.399 0.000 0.897 195 L CB 0.587 42.377 42.059 -0.448 0.000 1.178 195 L HN 0.526 nan 8.230 nan 0.000 0.473 196 V N 0.039 119.806 119.914 -0.246 0.000 3.562 196 V HA 0.486 4.606 4.120 -0.000 0.000 0.270 196 V C 0.044 176.059 176.094 -0.133 0.000 1.418 196 V CA 0.131 62.352 62.300 -0.131 0.000 1.033 196 V CB 0.489 32.274 31.823 -0.062 0.000 0.820 196 V HN 0.738 nan 8.190 nan 0.000 0.441 197 D N 1.152 121.431 120.400 -0.202 0.000 2.575 197 D HA 0.455 5.095 4.640 -0.000 0.000 0.250 197 D C -0.704 175.473 176.300 -0.206 0.000 1.279 197 D CA -0.165 53.744 54.000 -0.151 0.000 0.925 197 D CB 2.492 43.233 40.800 -0.099 0.000 1.261 197 D HN 0.354 nan 8.370 nan 0.000 0.567 198 R N 2.360 122.774 120.500 -0.144 0.000 2.368 198 R HA 0.344 4.684 4.340 -0.000 0.000 0.302 198 R C -0.412 175.850 176.300 -0.063 0.000 1.002 198 R CA -0.261 55.766 56.100 -0.122 0.000 0.929 198 R CB 0.654 30.910 30.300 -0.073 0.000 1.073 198 R HN 0.413 nan 8.270 nan 0.000 0.464 199 D N 2.225 122.601 120.400 -0.039 0.000 2.740 199 D HA -0.158 4.482 4.640 -0.000 0.000 0.231 199 D C -0.970 175.317 176.300 -0.020 0.000 1.194 199 D CA 0.555 54.550 54.000 -0.008 0.000 0.673 199 D CB -0.281 40.526 40.800 0.011 0.000 0.995 199 D HN 0.241 nan 8.370 nan 0.000 0.411 200 V N 1.977 121.871 119.914 -0.034 0.000 2.557 200 V HA 0.025 4.145 4.120 -0.000 0.000 0.301 200 V C 0.950 177.033 176.094 -0.019 0.000 1.026 200 V CA 0.486 62.767 62.300 -0.031 0.000 1.137 200 V CB 0.965 32.764 31.823 -0.039 0.000 0.917 200 V HN 0.169 nan 8.190 nan 0.000 0.484 201 K N 4.897 125.287 120.400 -0.015 0.000 2.376 201 K HA 0.516 4.836 4.320 -0.000 0.000 0.257 201 K C -0.412 176.184 176.600 -0.007 0.000 0.939 201 K CA -0.748 55.533 56.287 -0.010 0.000 0.809 201 K CB 2.630 35.126 32.500 -0.007 0.000 1.121 201 K HN 0.673 nan 8.250 nan 0.000 0.425 202 I N 1.659 122.227 120.570 -0.004 0.000 2.696 202 I HA 0.038 4.208 4.170 -0.000 0.000 0.284 202 I C 0.515 176.639 176.117 0.012 0.000 1.129 202 I CA -0.174 61.128 61.300 0.003 0.000 1.410 202 I CB 0.581 38.585 38.000 0.007 0.000 1.399 202 I HN 0.424 nan 8.210 nan 0.000 0.579 203 K N 5.667 126.078 120.400 0.019 0.000 2.436 203 K HA 0.008 4.328 4.320 -0.000 0.000 0.275 203 K C 0.758 177.375 176.600 0.028 0.000 0.999 203 K CA -0.299 56.001 56.287 0.020 0.000 0.980 203 K CB 0.717 33.229 32.500 0.021 0.000 0.919 203 K HN 0.527 nan 8.250 nan 0.000 0.484 204 K N 2.367 122.782 120.400 0.026 0.000 2.283 204 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 204 K C 0.317 176.948 176.600 0.052 0.000 1.048 204 K CA 1.224 57.531 56.287 0.034 0.000 0.948 204 K CB -0.034 32.482 32.500 0.028 0.000 0.742 204 K HN 0.448 nan 8.250 nan 0.000 0.458 205 K N -0.163 120.267 120.400 0.050 0.000 2.565 205 K HA 0.336 4.656 4.320 -0.000 0.000 0.251 205 K C -0.576 176.043 176.600 0.032 0.000 0.956 205 K CA -0.385 55.946 56.287 0.074 0.000 0.809 205 K CB 1.778 34.326 32.500 0.080 0.000 1.267 205 K HN 0.042 nan 8.250 nan 0.000 0.438 206 G N 0.208 109.032 108.800 0.040 0.000 2.642 206 G HA2 0.420 4.380 3.960 -0.000 0.000 0.291 206 G HA3 0.420 4.380 3.960 -0.000 0.000 0.291 206 G C -0.407 174.210 174.900 -0.472 0.000 1.345 206 G CA -0.599 44.448 45.100 -0.088 0.000 1.043 206 G HN 0.592 nan 8.290 nan 0.000 0.528 207 S N -1.109 114.248 115.700 -0.570 0.000 2.828 207 S HA 0.519 4.989 4.470 -0.000 0.000 0.240 207 S C -0.378 173.934 174.600 -0.480 0.000 0.912 207 S CA -0.419 57.176 58.200 -1.008 0.000 1.100 207 S CB -0.506 62.390 63.200 -0.506 0.000 1.271 207 S HN 0.454 nan 8.310 nan 0.000 0.476 208 I N 1.921 122.396 120.570 -0.159 0.000 2.722 208 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 208 I C -1.557 174.820 176.117 0.433 0.000 1.267 208 I CA -1.111 60.295 61.300 0.178 0.000 1.036 208 I CB 2.281 40.348 38.000 0.112 0.000 1.281 208 I HN 0.423 nan 8.210 nan 0.000 0.423 209 Y N 3.174 123.650 120.300 0.292 0.000 2.409 209 Y HA 0.784 5.334 4.550 -0.000 0.000 0.343 209 Y C -0.630 175.386 175.900 0.194 0.000 0.973 209 Y CA -1.223 57.030 58.100 0.255 0.000 1.064 209 Y CB 1.839 40.411 38.460 0.186 0.000 1.207 209 Y HN 0.431 nan 8.280 nan 0.000 0.452 210 S N 6.336 122.147 115.700 0.185 0.000 2.530 210 S HA 0.806 5.276 4.470 -0.000 0.000 0.322 210 S C -1.160 173.476 174.600 0.059 0.000 1.085 210 S CA -0.517 57.791 58.200 0.181 0.000 1.096 210 S CB 0.067 63.535 63.200 0.447 0.000 0.988 210 S HN 0.860 nan 8.310 nan 0.000 0.466 211 I N 3.935 124.399 120.570 -0.176 0.000 2.836 211 I HA 0.323 4.493 4.170 -0.000 0.000 0.298 211 I C -1.398 174.131 176.117 -0.979 0.000 1.600 211 I CA -0.644 60.289 61.300 -0.612 0.000 0.972 211 I CB 1.876 39.703 38.000 -0.288 0.000 1.385 211 I HN 0.668 nan 8.210 nan 0.000 0.520 212 N N 3.990 122.050 118.700 -1.068 0.000 2.469 212 N HA 0.202 4.942 4.740 -0.000 0.000 0.239 212 N C 0.188 175.701 175.510 0.004 0.000 1.053 212 N CA -0.281 52.448 53.050 -0.534 0.000 0.937 212 N CB 0.686 39.044 38.487 -0.215 0.000 1.163 212 N HN 0.551 nan 8.380 nan 0.000 0.509 213 E N 2.097 122.322 120.200 0.042 0.000 2.516 213 E HA -0.087 4.263 4.350 -0.000 0.000 0.199 213 E C 1.727 178.358 176.600 0.053 0.000 1.069 213 E CA 0.088 56.610 56.400 0.204 0.000 0.876 213 E CB 0.147 29.947 29.700 0.167 0.000 0.843 213 E HN 0.800 nan 8.360 nan 0.000 0.530 214 G N 0.549 109.289 108.800 -0.100 0.000 2.462 214 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 214 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 214 G C 0.821 175.447 174.900 -0.457 0.000 1.121 214 G CA 0.443 45.371 45.100 -0.286 0.000 0.758 214 G HN 0.305 nan 8.290 nan 0.000 0.559 215 Y N 0.867 120.943 120.300 -0.372 0.000 2.496 215 Y HA 0.463 5.013 4.550 -0.000 0.000 0.313 215 Y C 2.418 177.642 175.900 -1.126 0.000 1.184 215 Y CA -0.404 57.287 58.100 -0.682 0.000 1.275 215 Y CB -0.148 37.852 38.460 -0.766 0.000 1.103 215 Y HN 0.216 nan 8.280 nan 0.000 0.513 216 A N 1.167 123.671 122.820 -0.526 0.000 1.927 216 A HA -0.319 4.001 4.320 -0.000 0.000 0.220 216 A C 2.256 179.731 177.584 -0.181 0.000 1.185 216 A CA 2.146 54.049 52.037 -0.222 0.000 0.639 216 A CB -0.470 18.542 19.000 0.020 0.000 0.820 216 A HN 0.539 nan 8.150 nan 0.000 0.451 217 K N -0.269 120.029 120.400 -0.171 0.000 2.515 217 K HA -0.084 4.236 4.320 -0.000 0.000 0.196 217 K C 1.030 177.573 176.600 -0.094 0.000 1.038 217 K CA 1.531 57.762 56.287 -0.093 0.000 0.967 217 K CB -0.100 32.356 32.500 -0.073 0.000 0.780 217 K HN 0.624 nan 8.250 nan 0.000 0.483 218 E N -0.580 119.504 120.200 -0.194 0.000 2.539 218 E HA 0.110 4.460 4.350 -0.000 0.000 0.215 218 E C -0.517 176.053 176.600 -0.050 0.000 0.965 218 E CA -0.511 55.817 56.400 -0.120 0.000 1.019 218 E CB 0.260 29.901 29.700 -0.098 0.000 1.059 218 E HN 0.056 nan 8.360 nan 0.000 0.496 219 F N 2.575 122.545 119.950 0.034 0.000 2.485 219 F HA 0.073 4.600 4.527 -0.000 0.000 0.327 219 F C 1.084 176.884 175.800 -0.001 0.000 1.203 219 F CA -1.101 56.903 58.000 0.007 0.000 1.295 219 F CB 0.132 39.127 39.000 -0.008 0.000 1.191 219 F HN -0.053 nan 8.300 nan 0.000 0.588 220 D N 0.162 120.690 120.400 0.213 0.000 2.388 220 D HA 0.328 4.968 4.640 -0.000 0.000 0.254 220 D C -2.282 174.020 176.300 0.003 0.000 1.111 220 D CA -1.850 52.203 54.000 0.088 0.000 0.993 220 D CB 0.156 41.002 40.800 0.077 0.000 1.118 220 D HN 0.089 nan 8.370 nan 0.000 0.502 221 P HA -0.204 nan 4.420 nan 0.000 0.216 221 P C 1.152 178.299 177.300 -0.255 0.000 1.154 221 P CA 2.520 65.601 63.100 -0.031 0.000 0.865 221 P CB -0.047 31.747 31.700 0.157 0.000 0.789 222 A N -0.443 122.027 122.820 -0.583 0.000 1.845 222 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 222 A C 2.164 179.472 177.584 -0.461 0.000 1.195 222 A CA 1.538 53.080 52.037 -0.825 0.000 0.616 222 A CB -1.561 16.456 19.000 -1.638 0.000 0.832 222 A HN 0.015 nan 8.150 nan 0.000 0.443 223 I N 0.349 120.692 120.570 -0.378 0.000 2.151 223 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 223 I C 2.514 178.500 176.117 -0.218 0.000 1.080 223 I CA 2.224 63.347 61.300 -0.295 0.000 1.339 223 I CB -1.941 35.808 38.000 -0.418 0.000 1.039 223 I HN 0.273 nan 8.210 nan 0.000 0.409 224 T N -0.012 114.460 114.554 -0.136 0.000 2.788 224 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 224 T C 1.855 176.513 174.700 -0.069 0.000 1.044 224 T CA 1.379 63.448 62.100 -0.051 0.000 1.139 224 T CB -0.115 68.770 68.868 0.029 0.000 0.867 224 T HN 0.418 nan 8.240 nan 0.000 0.454 225 E N -0.293 119.856 120.200 -0.085 0.000 2.046 225 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 225 E C 2.005 178.553 176.600 -0.087 0.000 0.982 225 E CA 0.654 57.014 56.400 -0.065 0.000 0.800 225 E CB -0.186 29.492 29.700 -0.036 0.000 0.756 225 E HN 0.555 nan 8.360 nan 0.000 0.449 226 Y N 1.506 121.673 120.300 -0.222 0.000 2.114 226 Y HA -0.251 4.299 4.550 -0.000 0.000 0.282 226 Y C 1.979 177.707 175.900 -0.286 0.000 1.165 226 Y CA 1.913 59.869 58.100 -0.241 0.000 1.148 226 Y CB -0.271 38.037 38.460 -0.253 0.000 0.972 226 Y HN 0.054 nan 8.280 nan 0.000 0.504 227 I N -0.163 120.226 120.570 -0.303 0.000 2.163 227 I HA -0.373 3.797 4.170 -0.000 0.000 0.243 227 I C 2.504 178.386 176.117 -0.392 0.000 1.085 227 I CA 1.520 62.551 61.300 -0.447 0.000 1.347 227 I CB -0.537 37.309 38.000 -0.258 0.000 1.044 227 I HN 0.311 nan 8.210 nan 0.000 0.408 228 Q N 0.370 120.050 119.800 -0.199 0.000 2.124 228 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 228 Q C 2.289 178.249 176.000 -0.066 0.000 0.977 228 Q CA 1.462 57.234 55.803 -0.051 0.000 0.850 228 Q CB -0.377 28.334 28.738 -0.045 0.000 0.901 228 Q HN 0.457 nan 8.270 nan 0.000 0.429 229 R N 0.425 120.797 120.500 -0.215 0.000 2.120 229 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 229 R C 1.822 177.909 176.300 -0.355 0.000 1.123 229 R CA 0.993 56.949 56.100 -0.241 0.000 0.975 229 R CB 0.237 30.361 30.300 -0.293 0.000 0.866 229 R HN -0.015 nan 8.270 nan 0.000 0.446 230 K N 0.469 120.527 120.400 -0.569 0.000 2.155 230 K HA -0.082 4.238 4.320 -0.000 0.000 0.203 230 K C 1.737 178.134 176.600 -0.338 0.000 1.052 230 K CA 1.282 57.190 56.287 -0.631 0.000 0.948 230 K CB 0.082 32.002 32.500 -0.967 0.000 0.728 230 K HN 0.259 nan 8.250 nan 0.000 0.448 231 K N -0.757 119.477 120.400 -0.276 0.000 2.284 231 K HA 0.103 4.423 4.320 -0.000 0.000 0.198 231 K C 0.147 176.465 176.600 -0.469 0.000 1.048 231 K CA 0.421 56.536 56.287 -0.287 0.000 0.987 231 K CB 0.314 32.678 32.500 -0.226 0.000 0.800 231 K HN -0.051 nan 8.250 nan 0.000 0.486 232 F N 1.431 121.307 119.950 -0.123 0.000 2.584 232 F HA 0.281 4.808 4.527 -0.000 0.000 0.328 232 F C -2.566 173.175 175.800 -0.099 0.000 1.407 232 F CA -2.612 55.336 58.000 -0.086 0.000 1.145 232 F CB 0.976 39.930 39.000 -0.077 0.000 1.440 232 F HN -0.290 nan 8.300 nan 0.000 0.580 233 P HA -0.004 nan 4.420 nan 0.000 0.262 233 P C -1.644 175.665 177.300 0.014 0.000 1.199 233 P CA -0.866 62.222 63.100 -0.020 0.000 0.763 233 P CB 0.419 32.105 31.700 -0.023 0.000 0.790 234 P HA -0.215 nan 4.420 nan 0.000 0.219 234 P C 0.782 178.088 177.300 0.009 0.000 1.146 234 P CA 1.448 64.552 63.100 0.007 0.000 0.808 234 P CB 0.013 31.709 31.700 -0.008 0.000 0.779 235 D N -1.456 118.948 120.400 0.007 0.000 2.363 235 D HA -0.124 4.516 4.640 -0.000 0.000 0.226 235 D C 0.844 177.153 176.300 0.015 0.000 1.020 235 D CA 0.126 54.133 54.000 0.012 0.000 0.892 235 D CB -1.118 39.691 40.800 0.015 0.000 0.900 235 D HN -0.018 nan 8.370 nan 0.000 0.531 236 N N -0.235 118.475 118.700 0.018 0.000 2.850 236 N HA -0.196 4.543 4.740 -0.000 0.000 0.249 236 N C -0.508 175.011 175.510 0.014 0.000 1.060 236 N CA 0.983 54.044 53.050 0.019 0.000 0.825 236 N CB -1.696 36.802 38.487 0.017 0.000 1.132 236 N HN 0.513 nan 8.380 nan 0.000 0.564 237 S N -1.063 114.648 115.700 0.018 0.000 2.661 237 S HA 0.758 5.228 4.470 -0.000 0.000 0.265 237 S C 0.668 175.280 174.600 0.021 0.000 1.225 237 S CA -0.141 58.072 58.200 0.023 0.000 0.986 237 S CB 1.420 64.644 63.200 0.039 0.000 1.008 237 S HN 0.590 nan 8.310 nan 0.000 0.565 238 A N 2.293 125.126 122.820 0.023 0.000 2.488 238 A HA 0.479 4.799 4.320 -0.000 0.000 0.249 238 A C -1.771 175.847 177.584 0.057 0.000 1.083 238 A CA -1.225 50.823 52.037 0.018 0.000 0.768 238 A CB -0.915 18.089 19.000 0.007 0.000 1.017 238 A HN 0.746 nan 8.150 nan 0.000 0.496 239 P HA 0.084 nan 4.420 nan 0.000 0.271 239 P C -0.682 176.739 177.300 0.202 0.000 1.218 239 P CA 0.009 63.150 63.100 0.069 0.000 0.780 239 P CB 0.295 31.964 31.700 -0.051 0.000 0.901 240 Y N 0.751 121.056 120.300 0.008 0.000 2.652 240 Y HA 0.230 4.780 4.550 -0.000 0.000 0.344 240 Y C 1.847 177.839 175.900 0.153 0.000 1.254 240 Y CA 0.646 58.804 58.100 0.096 0.000 1.480 240 Y CB -0.344 38.215 38.460 0.165 0.000 1.345 240 Y HN 0.453 nan 8.280 nan 0.000 0.617 241 G N 0.274 109.201 108.800 0.212 0.000 2.476 241 G HA2 0.554 4.514 3.960 -0.000 0.000 0.286 241 G HA3 0.554 4.514 3.960 -0.000 0.000 0.286 241 G C -1.149 173.780 174.900 0.047 0.000 1.177 241 G CA -0.284 44.883 45.100 0.112 0.000 0.870 241 G HN 0.810 nan 8.290 nan 0.000 0.528 242 A N 1.384 124.145 122.820 -0.099 0.000 2.330 242 A HA 0.899 5.219 4.320 -0.000 0.000 0.327 242 A C -0.079 177.408 177.584 -0.162 0.000 1.155 242 A CA -0.738 51.059 52.037 -0.400 0.000 0.803 242 A CB 1.217 19.938 19.000 -0.466 0.000 1.208 242 A HN 0.547 nan 8.150 nan 0.000 0.477 243 R N 0.867 121.292 120.500 -0.126 0.000 2.522 243 R HA 0.301 4.640 4.340 -0.000 0.000 0.273 243 R C -2.418 173.979 176.300 0.162 0.000 1.133 243 R CA -0.391 55.730 56.100 0.036 0.000 0.969 243 R CB 1.552 31.895 30.300 0.072 0.000 1.235 243 R HN 0.799 nan 8.270 nan 0.000 0.433 244 Y N 2.557 122.870 120.300 0.021 0.000 2.379 244 Y HA 0.147 4.697 4.550 -0.000 0.000 0.342 244 Y C 0.507 176.458 175.900 0.086 0.000 1.126 244 Y CA -0.409 57.739 58.100 0.081 0.000 1.310 244 Y CB 0.832 39.333 38.460 0.068 0.000 1.115 244 Y HN 0.359 nan 8.280 nan 0.000 0.505 245 V N 3.306 123.133 119.914 -0.144 0.000 2.407 245 V HA -0.094 4.026 4.120 -0.000 0.000 0.248 245 V C 1.807 177.772 176.094 -0.215 0.000 1.055 245 V CA 2.700 64.919 62.300 -0.135 0.000 1.049 245 V CB -0.754 31.010 31.823 -0.098 0.000 0.662 245 V HN 1.180 nan 8.190 nan 0.000 0.455 246 G N -1.140 107.371 108.800 -0.481 0.000 2.231 246 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.206 246 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.206 246 G C 0.303 175.106 174.900 -0.163 0.000 0.996 246 G CA 0.124 45.027 45.100 -0.328 0.000 0.645 246 G HN 0.493 nan 8.290 nan 0.000 0.498 247 S N 0.661 116.265 115.700 -0.160 0.000 2.498 247 S HA 0.545 5.015 4.470 -0.000 0.000 0.317 247 S C 1.078 175.594 174.600 -0.139 0.000 1.090 247 S CA 0.153 58.300 58.200 -0.089 0.000 1.089 247 S CB 1.495 64.658 63.200 -0.062 0.000 0.997 247 S HN 0.429 nan 8.310 nan 0.000 0.470 248 M N 4.062 123.599 119.600 -0.104 0.000 2.144 248 M HA -0.130 4.350 4.480 -0.000 0.000 0.260 248 M C 1.176 177.249 176.300 -0.379 0.000 1.067 248 M CA 2.090 57.248 55.300 -0.238 0.000 1.095 248 M CB -0.255 32.267 32.600 -0.129 0.000 1.365 248 M HN 0.569 nan 8.290 nan 0.000 0.406 249 V N 0.608 120.349 119.914 -0.289 0.000 2.594 249 V HA -0.197 3.923 4.120 -0.000 0.000 0.253 249 V C 2.584 178.471 176.094 -0.345 0.000 1.069 249 V CA 1.726 63.789 62.300 -0.395 0.000 1.082 249 V CB -1.763 29.915 31.823 -0.241 0.000 0.680 249 V HN 0.654 nan 8.190 nan 0.000 0.469 250 A N -0.403 122.283 122.820 -0.224 0.000 1.911 250 A HA -0.082 4.238 4.320 -0.000 0.000 0.212 250 A C 2.025 179.516 177.584 -0.155 0.000 1.189 250 A CA 1.113 53.064 52.037 -0.145 0.000 0.639 250 A CB -0.347 18.596 19.000 -0.096 0.000 0.839 250 A HN 0.473 nan 8.150 nan 0.000 0.449 251 D N 0.040 120.307 120.400 -0.221 0.000 2.117 251 D HA -0.092 4.548 4.640 -0.000 0.000 0.198 251 D C 2.053 178.178 176.300 -0.292 0.000 0.982 251 D CA 1.419 55.308 54.000 -0.184 0.000 0.828 251 D CB -0.153 40.590 40.800 -0.095 0.000 0.967 251 D HN 0.205 nan 8.370 nan 0.000 0.464 252 V N 0.718 120.324 119.914 -0.513 0.000 2.427 252 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 252 V C 2.323 178.253 176.094 -0.273 0.000 1.051 252 V CA 1.578 63.605 62.300 -0.456 0.000 1.048 252 V CB -0.542 30.945 31.823 -0.559 0.000 0.666 252 V HN 0.217 nan 8.190 nan 0.000 0.456 253 H N 0.690 119.553 119.070 -0.345 0.000 2.321 253 H HA -0.138 4.418 4.556 -0.000 0.000 0.300 253 H C 2.468 177.697 175.328 -0.164 0.000 1.087 253 H CA 2.067 58.014 56.048 -0.169 0.000 1.319 253 H CB -0.129 29.575 29.762 -0.096 0.000 1.379 253 H HN 0.141 nan 8.280 nan 0.000 0.501 254 R N -0.141 120.226 120.500 -0.221 0.000 2.152 254 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 254 R C 1.571 177.719 176.300 -0.253 0.000 1.117 254 R CA 1.715 57.596 56.100 -0.365 0.000 0.981 254 R CB -0.361 29.804 30.300 -0.225 0.000 0.870 254 R HN 0.411 nan 8.270 nan 0.000 0.451 255 T N 1.745 116.217 114.554 -0.137 0.000 2.777 255 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 255 T C 1.688 176.353 174.700 -0.059 0.000 1.040 255 T CA 1.124 63.207 62.100 -0.028 0.000 1.141 255 T CB -0.198 68.680 68.868 0.017 0.000 0.868 255 T HN 0.178 nan 8.240 nan 0.000 0.444 256 L N 1.354 122.491 121.223 -0.142 0.000 2.046 256 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 256 L C 2.218 179.004 176.870 -0.139 0.000 1.077 256 L CA 1.666 56.430 54.840 -0.126 0.000 0.747 256 L CB -0.570 41.410 42.059 -0.130 0.000 0.896 256 L HN 0.090 nan 8.230 nan 0.000 0.432 257 V N -1.768 117.994 119.914 -0.253 0.000 2.725 257 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 257 V C 1.970 178.130 176.094 0.110 0.000 1.058 257 V CA 1.358 63.569 62.300 -0.148 0.000 1.080 257 V CB -0.622 31.021 31.823 -0.300 0.000 0.713 257 V HN 0.456 nan 8.190 nan 0.000 0.465 258 Y N 0.311 120.567 120.300 -0.075 0.000 2.497 258 Y HA 0.454 5.004 4.550 -0.000 0.000 0.265 258 Y C 1.622 177.502 175.900 -0.034 0.000 1.111 258 Y CA 0.060 58.134 58.100 -0.044 0.000 1.288 258 Y CB 0.649 39.090 38.460 -0.031 0.000 1.082 258 Y HN 0.419 nan 8.280 nan 0.000 0.536 259 G N 0.464 109.343 108.800 0.131 0.000 2.796 259 G HA2 0.156 4.116 3.960 -0.000 0.000 0.571 259 G HA3 0.156 4.116 3.960 -0.000 0.000 0.571 259 G C 0.039 175.004 174.900 0.108 0.000 1.370 259 G CA -0.530 44.621 45.100 0.086 0.000 0.856 259 G HN 0.984 nan 8.290 nan 0.000 0.538 260 G N -1.242 107.628 108.800 0.117 0.000 2.337 260 G HA2 0.440 4.400 3.960 -0.000 0.000 0.197 260 G HA3 0.440 4.400 3.960 -0.000 0.000 0.197 260 G C -0.468 174.572 174.900 0.234 0.000 1.238 260 G CA 0.212 45.421 45.100 0.182 0.000 1.119 260 G HN 2.325 nan 8.290 nan 0.000 0.514 261 I N -0.661 120.087 120.570 0.297 0.000 2.827 261 I HA 0.760 4.930 4.170 -0.000 0.000 0.298 261 I C -1.615 174.694 176.117 0.320 0.000 1.235 261 I CA -1.233 60.233 61.300 0.277 0.000 1.021 261 I CB 1.933 40.091 38.000 0.264 0.000 1.259 261 I HN 0.859 nan 8.210 nan 0.000 0.427 262 F N 8.238 128.262 119.950 0.124 0.000 2.532 262 F HA 0.792 5.319 4.527 -0.000 0.000 0.321 262 F C -1.148 174.715 175.800 0.105 0.000 1.089 262 F CA -0.629 57.450 58.000 0.132 0.000 0.926 262 F CB 1.784 40.850 39.000 0.111 0.000 1.168 262 F HN 0.397 nan 8.300 nan 0.000 0.459 263 M N 5.558 124.610 119.600 -0.913 0.000 2.465 263 M HA 0.435 4.915 4.480 -0.000 0.000 0.284 263 M C -2.362 173.524 176.300 -0.689 0.000 1.212 263 M CA -0.891 54.032 55.300 -0.627 0.000 0.910 263 M CB 2.647 35.060 32.600 -0.311 0.000 1.725 263 M HN 0.702 nan 8.290 nan 0.000 0.477 264 Y N 2.851 122.919 120.300 -0.386 0.000 2.516 264 Y HA 0.458 5.008 4.550 -0.000 0.000 0.329 264 Y C -2.833 173.012 175.900 -0.092 0.000 1.095 264 Y CA -1.664 56.324 58.100 -0.186 0.000 1.213 264 Y CB 0.859 39.292 38.460 -0.045 0.000 1.109 264 Y HN 0.532 nan 8.280 nan 0.000 0.630 265 P HA 0.324 nan 4.420 nan 0.000 0.312 265 P C -0.484 176.920 177.300 0.172 0.000 1.307 265 P CA -0.261 62.900 63.100 0.101 0.000 0.738 265 P CB 1.004 32.730 31.700 0.043 0.000 1.422 266 A N -0.080 122.817 122.820 0.128 0.000 2.293 266 A HA 0.526 4.846 4.320 -0.000 0.000 0.302 266 A C 0.308 177.940 177.584 0.080 0.000 1.119 266 A CA -0.546 51.549 52.037 0.096 0.000 0.823 266 A CB -0.223 18.818 19.000 0.069 0.000 1.097 266 A HN 0.785 nan 8.150 nan 0.000 0.491 267 N N 0.070 118.781 118.700 0.018 0.000 3.204 267 N HA 0.305 5.045 4.740 -0.000 0.000 0.285 267 N C 0.477 175.992 175.510 0.009 0.000 1.536 267 N CA -0.833 52.205 53.050 -0.020 0.000 0.832 267 N CB 1.088 39.476 38.487 -0.164 0.000 1.645 267 N HN 0.463 nan 8.380 nan 0.000 0.586 268 K N 0.821 121.235 120.400 0.024 0.000 1.971 268 K HA -0.221 4.099 4.320 -0.000 0.000 0.221 268 K C 1.754 178.377 176.600 0.038 0.000 1.050 268 K CA 1.759 58.066 56.287 0.034 0.000 0.967 268 K CB -0.429 32.095 32.500 0.039 0.000 0.733 268 K HN 0.585 nan 8.250 nan 0.000 0.445 269 K N 0.027 120.464 120.400 0.061 0.000 2.189 269 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 269 K C -0.228 176.396 176.600 0.040 0.000 1.046 269 K CA 1.611 57.936 56.287 0.064 0.000 0.928 269 K CB -0.015 32.552 32.500 0.112 0.000 0.720 269 K HN 0.054 nan 8.250 nan 0.000 0.458 270 S N 0.878 116.593 115.700 0.025 0.000 2.259 270 S HA 0.197 4.667 4.470 -0.000 0.000 0.181 270 S C -2.181 172.429 174.600 0.016 0.000 1.589 270 S CA -1.078 57.130 58.200 0.013 0.000 1.234 270 S CB 1.848 65.050 63.200 0.004 0.000 1.119 270 S HN 0.205 nan 8.310 nan 0.000 0.458 271 P HA -0.022 nan 4.420 nan 0.000 0.230 271 P C 0.643 177.955 177.300 0.020 0.000 1.158 271 P CA 0.812 63.926 63.100 0.022 0.000 0.769 271 P CB 0.343 32.055 31.700 0.020 0.000 0.807 272 K N -0.260 120.146 120.400 0.010 0.000 2.387 272 K HA 0.400 4.720 4.320 -0.000 0.000 0.203 272 K C 0.458 177.055 176.600 -0.004 0.000 1.030 272 K CA 0.340 56.628 56.287 0.001 0.000 1.099 272 K CB 0.446 32.942 32.500 -0.007 0.000 0.863 272 K HN 0.157 nan 8.250 nan 0.000 0.529 273 G N 0.587 109.392 108.800 0.009 0.000 2.663 273 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.686 273 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.686 273 G C -0.202 174.650 174.900 -0.079 0.000 1.288 273 G CA -0.092 45.012 45.100 0.007 0.000 0.836 273 G HN 0.138 nan 8.290 nan 0.000 0.584 274 K N -0.576 119.676 120.400 -0.247 0.000 2.157 274 K HA 0.299 4.619 4.320 -0.000 0.000 0.207 274 K C 1.440 177.871 176.600 -0.282 0.000 1.030 274 K CA 0.014 56.107 56.287 -0.323 0.000 0.965 274 K CB -0.236 31.913 32.500 -0.585 0.000 0.877 274 K HN 0.550 nan 8.250 nan 0.000 0.460 275 L N 3.815 124.806 121.223 -0.388 0.000 2.593 275 L HA -0.051 4.289 4.340 -0.000 0.000 0.287 275 L C 0.108 176.888 176.870 -0.150 0.000 1.243 275 L CA -0.087 54.629 54.840 -0.207 0.000 0.890 275 L CB -0.186 41.787 42.059 -0.142 0.000 1.134 275 L HN 0.196 nan 8.230 nan 0.000 0.502 276 R N 2.276 122.681 120.500 -0.159 0.000 2.491 276 R HA 0.079 4.418 4.340 -0.000 0.000 0.283 276 R C 0.950 177.070 176.300 -0.301 0.000 1.072 276 R CA -0.364 55.569 56.100 -0.279 0.000 1.048 276 R CB 0.358 30.339 30.300 -0.533 0.000 0.983 276 R HN 0.538 nan 8.270 nan 0.000 0.450 277 L N 3.111 124.179 121.223 -0.258 0.000 2.072 277 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 277 L C 1.298 178.059 176.870 -0.183 0.000 1.079 277 L CA 1.842 56.579 54.840 -0.173 0.000 0.752 277 L CB -0.303 41.687 42.059 -0.115 0.000 0.906 277 L HN 0.658 nan 8.230 nan 0.000 0.436 278 L N -0.675 120.366 121.223 -0.303 0.000 2.072 278 L HA -0.192 4.148 4.340 -0.000 0.000 0.205 278 L C 1.973 178.806 176.870 -0.063 0.000 1.079 278 L CA 1.211 55.952 54.840 -0.164 0.000 0.752 278 L CB -0.685 41.300 42.059 -0.124 0.000 0.906 278 L HN 0.391 nan 8.230 nan 0.000 0.436 279 Y N -2.714 117.608 120.300 0.036 0.000 2.612 279 Y HA 0.423 4.973 4.550 -0.000 0.000 0.250 279 Y C 1.342 177.258 175.900 0.027 0.000 1.175 279 Y CA -0.654 57.470 58.100 0.041 0.000 1.205 279 Y CB -0.295 38.174 38.460 0.015 0.000 1.201 279 Y HN 0.046 nan 8.280 nan 0.000 0.532 280 E N -0.580 119.611 120.200 -0.015 0.000 3.441 280 E HA 0.072 4.422 4.350 -0.000 0.000 0.195 280 E C 1.334 177.923 176.600 -0.019 0.000 1.172 280 E CA 0.676 57.083 56.400 0.011 0.000 1.457 280 E CB -0.230 29.468 29.700 -0.002 0.000 1.388 280 E HN 0.307 nan 8.360 nan 0.000 0.551 281 C N 1.520 120.792 119.300 -0.047 0.000 2.496 281 C HA -0.061 4.399 4.460 -0.000 0.000 0.281 281 C C 2.472 177.470 174.990 0.012 0.000 1.250 281 C CA 1.070 60.081 59.018 -0.012 0.000 1.717 281 C CB -1.257 26.465 27.740 -0.030 0.000 2.082 281 C HN 0.478 nan 8.230 nan 0.000 0.472 282 N N 0.863 119.571 118.700 0.014 0.000 2.036 282 N HA -0.138 4.602 4.740 -0.000 0.000 0.195 282 N C -1.049 174.499 175.510 0.063 0.000 1.037 282 N CA 1.547 54.632 53.050 0.059 0.000 0.855 282 N CB -0.744 37.802 38.487 0.097 0.000 1.033 282 N HN 0.429 nan 8.380 nan 0.000 0.423 283 P HA -0.115 nan 4.420 nan 0.000 0.216 283 P C 1.165 178.487 177.300 0.036 0.000 1.153 283 P CA 1.136 64.228 63.100 -0.014 0.000 0.848 283 P CB 0.115 31.778 31.700 -0.062 0.000 0.787 284 M N -1.118 118.495 119.600 0.021 0.000 2.229 284 M HA -0.032 4.448 4.480 -0.000 0.000 0.264 284 M C 2.057 178.390 176.300 0.055 0.000 1.063 284 M CA 1.520 56.829 55.300 0.015 0.000 1.114 284 M CB -1.912 30.654 32.600 -0.055 0.000 1.387 284 M HN -0.107 nan 8.290 nan 0.000 0.420 285 A N -1.188 121.675 122.820 0.071 0.000 1.930 285 A HA -0.192 4.127 4.320 -0.000 0.000 0.217 285 A C 2.144 179.788 177.584 0.100 0.000 1.175 285 A CA 1.085 53.167 52.037 0.075 0.000 0.627 285 A CB -0.974 18.069 19.000 0.071 0.000 0.815 285 A HN 0.486 nan 8.150 nan 0.000 0.443 286 Y N 0.483 120.782 120.300 -0.000 0.000 2.200 286 Y HA -0.153 4.397 4.550 -0.000 0.000 0.290 286 Y C 2.322 178.223 175.900 0.001 0.000 1.137 286 Y CA 1.891 59.989 58.100 -0.003 0.000 1.163 286 Y CB -0.249 38.198 38.460 -0.022 0.000 0.988 286 Y HN 0.064 nan 8.280 nan 0.000 0.518 287 V N 0.154 120.196 119.914 0.213 0.000 2.287 287 V HA -0.368 3.752 4.120 -0.000 0.000 0.248 287 V C 2.400 178.511 176.094 0.029 0.000 1.053 287 V CA 2.220 64.597 62.300 0.128 0.000 1.027 287 V CB -0.757 31.168 31.823 0.170 0.000 0.646 287 V HN 0.471 nan 8.190 nan 0.000 0.447 288 M N -0.039 119.580 119.600 0.032 0.000 2.080 288 M HA -0.183 4.296 4.480 -0.000 0.000 0.260 288 M C 2.019 178.304 176.300 -0.025 0.000 1.068 288 M CA 1.820 57.125 55.300 0.010 0.000 1.109 288 M CB -0.657 31.958 32.600 0.024 0.000 1.342 288 M HN 0.359 nan 8.290 nan 0.000 0.405 289 E N -0.956 119.208 120.200 -0.060 0.000 2.107 289 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 289 E C 1.865 178.390 176.600 -0.125 0.000 0.982 289 E CA 0.705 57.053 56.400 -0.087 0.000 0.809 289 E CB 0.027 29.665 29.700 -0.103 0.000 0.756 289 E HN 0.319 nan 8.360 nan 0.000 0.459 290 K N 0.265 120.547 120.400 -0.197 0.000 2.209 290 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 290 K C 1.649 178.199 176.600 -0.083 0.000 1.048 290 K CA 0.804 56.982 56.287 -0.181 0.000 0.940 290 K CB -0.067 32.286 32.500 -0.245 0.000 0.729 290 K HN 0.037 nan 8.250 nan 0.000 0.451 291 A N -0.006 122.780 122.820 -0.056 0.000 2.278 291 A HA 0.300 4.620 4.320 -0.000 0.000 0.212 291 A C 1.271 178.841 177.584 -0.022 0.000 1.213 291 A CA 0.891 52.911 52.037 -0.028 0.000 0.840 291 A CB -0.249 18.743 19.000 -0.013 0.000 0.866 291 A HN 0.354 nan 8.150 nan 0.000 0.489 292 G N -2.052 106.729 108.800 -0.030 0.000 2.157 292 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.248 292 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.248 292 G C 0.735 175.630 174.900 -0.008 0.000 0.979 292 G CA 0.335 45.424 45.100 -0.019 0.000 0.650 292 G HN 1.320 nan 8.290 nan 0.000 0.529 293 G N -1.014 107.781 108.800 -0.008 0.000 2.532 293 G HA2 0.751 4.711 3.960 -0.000 0.000 0.291 293 G HA3 0.751 4.711 3.960 -0.000 0.000 0.291 293 G C -0.213 174.689 174.900 0.003 0.000 1.349 293 G CA -0.814 44.290 45.100 0.007 0.000 1.038 293 G HN 0.691 nan 8.290 nan 0.000 0.518 294 L N -0.890 120.341 121.223 0.015 0.000 2.350 294 L HA 0.739 5.079 4.340 -0.000 0.000 0.260 294 L C -0.227 176.655 176.870 0.019 0.000 1.015 294 L CA -1.112 53.734 54.840 0.009 0.000 0.821 294 L CB 2.480 44.542 42.059 0.005 0.000 1.370 294 L HN 0.654 nan 8.230 nan 0.000 0.416 295 A N 0.787 123.615 122.820 0.013 0.000 2.402 295 A HA 0.747 5.067 4.320 -0.000 0.000 0.291 295 A C -0.811 176.773 177.584 -0.000 0.000 1.051 295 A CA -0.411 51.639 52.037 0.023 0.000 0.716 295 A CB 1.908 20.929 19.000 0.035 0.000 1.223 295 A HN 0.560 nan 8.150 nan 0.000 0.425 296 T N 0.050 114.595 114.554 -0.016 0.000 2.894 296 T HA 0.533 4.883 4.350 -0.000 0.000 0.309 296 T C 1.104 175.756 174.700 -0.080 0.000 1.208 296 T CA 0.483 62.550 62.100 -0.055 0.000 1.016 296 T CB 1.498 70.316 68.868 -0.084 0.000 1.192 296 T HN 1.235 nan 8.240 nan 0.000 0.491 297 T N -0.183 114.305 114.554 -0.110 0.000 3.067 297 T HA 0.395 4.745 4.350 -0.000 0.000 0.257 297 T C 1.564 176.107 174.700 -0.261 0.000 1.105 297 T CA 1.245 63.267 62.100 -0.130 0.000 1.104 297 T CB -0.045 68.760 68.868 -0.106 0.000 0.925 297 T HN 1.549 nan 8.240 nan 0.000 0.498 298 G N 0.936 109.520 108.800 -0.361 0.000 2.284 298 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.201 298 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.201 298 G C 0.795 175.300 174.900 -0.659 0.000 0.998 298 G CA 0.142 44.775 45.100 -0.779 0.000 0.651 298 G HN 0.413 nan 8.290 nan 0.000 0.489 299 K N 0.554 120.748 120.400 -0.343 0.000 2.558 299 K HA 0.259 4.579 4.320 -0.000 0.000 0.215 299 K C 0.402 176.931 176.600 -0.118 0.000 1.298 299 K CA 1.052 57.219 56.287 -0.201 0.000 1.008 299 K CB 1.485 33.893 32.500 -0.152 0.000 1.073 299 K HN 0.839 nan 8.250 nan 0.000 0.606 300 E N -0.942 119.189 120.200 -0.115 0.000 2.396 300 E HA 0.503 4.853 4.350 -0.000 0.000 0.280 300 E C -1.440 175.124 176.600 -0.059 0.000 1.065 300 E CA -0.978 55.380 56.400 -0.069 0.000 0.831 300 E CB 0.797 30.466 29.700 -0.052 0.000 1.272 300 E HN -0.060 nan 8.360 nan 0.000 0.443 301 A N 1.591 124.390 122.820 -0.035 0.000 2.454 301 A HA 0.305 4.625 4.320 -0.000 0.000 0.260 301 A C 1.115 178.693 177.584 -0.010 0.000 1.106 301 A CA -0.363 51.662 52.037 -0.020 0.000 0.780 301 A CB 0.392 19.388 19.000 -0.008 0.000 1.044 301 A HN 0.524 nan 8.150 nan 0.000 0.498 302 V N 3.787 123.698 119.914 -0.005 0.000 2.324 302 V HA -0.285 3.835 4.120 -0.000 0.000 0.250 302 V C 2.369 178.479 176.094 0.026 0.000 1.060 302 V CA 2.314 64.618 62.300 0.005 0.000 1.042 302 V CB -0.906 30.926 31.823 0.015 0.000 0.650 302 V HN 0.871 nan 8.190 nan 0.000 0.450 303 L N -0.075 121.173 121.223 0.043 0.000 2.349 303 L HA -0.169 4.171 4.340 -0.000 0.000 0.220 303 L C 1.673 178.581 176.870 0.063 0.000 1.130 303 L CA 1.132 56.016 54.840 0.073 0.000 0.791 303 L CB -0.534 41.576 42.059 0.086 0.000 0.918 303 L HN 0.399 nan 8.230 nan 0.000 0.444 304 D N -0.416 120.005 120.400 0.035 0.000 2.349 304 D HA 0.206 4.846 4.640 -0.000 0.000 0.214 304 D C 0.763 177.070 176.300 0.012 0.000 1.063 304 D CA 0.162 54.177 54.000 0.025 0.000 0.847 304 D CB 0.406 41.215 40.800 0.015 0.000 0.933 304 D HN 0.209 nan 8.370 nan 0.000 0.513 305 I N 1.398 121.972 120.570 0.006 0.000 2.533 305 I HA -0.036 4.134 4.170 -0.000 0.000 0.284 305 I C 0.245 176.355 176.117 -0.011 0.000 1.109 305 I CA -0.142 61.154 61.300 -0.008 0.000 1.412 305 I CB 1.174 39.165 38.000 -0.015 0.000 1.396 305 I HN -0.347 nan 8.210 nan 0.000 0.543 306 V N 9.397 129.299 119.914 -0.019 0.000 2.368 306 V HA 0.199 4.319 4.120 -0.000 0.000 0.266 306 V C -1.567 174.502 176.094 -0.041 0.000 1.045 306 V CA -1.397 60.885 62.300 -0.030 0.000 0.899 306 V CB 0.573 32.380 31.823 -0.027 0.000 1.006 306 V HN 0.645 nan 8.190 nan 0.000 0.470 307 P HA 0.200 nan 4.420 nan 0.000 0.272 307 P C 0.274 177.537 177.300 -0.061 0.000 1.240 307 P CA -0.002 63.059 63.100 -0.063 0.000 0.791 307 P CB 0.955 32.605 31.700 -0.084 0.000 0.978 308 T N -4.234 110.287 114.554 -0.055 0.000 3.328 308 T HA 0.231 4.581 4.350 -0.000 0.000 0.305 308 T C -0.425 174.249 174.700 -0.044 0.000 0.939 308 T CA -0.248 61.824 62.100 -0.046 0.000 0.950 308 T CB -0.225 68.623 68.868 -0.033 0.000 1.182 308 T HN 0.431 nan 8.240 nan 0.000 0.545 309 D N 1.136 121.503 120.400 -0.056 0.000 2.688 309 D HA 0.192 4.831 4.640 -0.000 0.000 0.210 309 D C 1.114 177.358 176.300 -0.094 0.000 1.333 309 D CA -0.715 53.253 54.000 -0.053 0.000 0.920 309 D CB 1.115 41.904 40.800 -0.019 0.000 1.554 309 D HN 0.271 nan 8.370 nan 0.000 0.579 310 I N 1.056 121.534 120.570 -0.154 0.000 2.399 310 I HA -0.157 4.013 4.170 -0.000 0.000 0.254 310 I C 0.316 176.255 176.117 -0.296 0.000 1.146 310 I CA 1.318 62.470 61.300 -0.247 0.000 1.412 310 I CB -0.309 37.491 38.000 -0.332 0.000 1.076 310 I HN 0.284 nan 8.210 nan 0.000 0.432 311 H N 0.633 119.718 119.070 0.024 0.000 2.469 311 H HA 0.307 4.863 4.556 -0.000 0.000 0.286 311 H C 0.407 175.709 175.328 -0.044 0.000 1.106 311 H CA -0.476 55.589 56.048 0.028 0.000 1.055 311 H CB 0.108 29.916 29.762 0.078 0.000 1.618 311 H HN 0.473 nan 8.280 nan 0.000 0.559 312 Q N 1.586 121.377 119.800 -0.015 0.000 2.421 312 Q HA 0.187 4.527 4.340 -0.000 0.000 0.255 312 Q C -0.245 175.710 176.000 -0.075 0.000 1.013 312 Q CA -0.246 55.535 55.803 -0.037 0.000 0.895 312 Q CB 0.901 29.606 28.738 -0.055 0.000 1.271 312 Q HN 0.436 nan 8.270 nan 0.000 0.460 313 R N 0.737 121.202 120.500 -0.058 0.000 2.797 313 R HA 0.881 5.221 4.340 -0.000 0.000 0.251 313 R C -1.337 174.923 176.300 -0.066 0.000 1.107 313 R CA -0.510 55.545 56.100 -0.076 0.000 1.084 313 R CB 1.881 32.144 30.300 -0.062 0.000 1.205 313 R HN 0.706 nan 8.270 nan 0.000 0.515 314 A N 1.027 123.807 122.820 -0.067 0.000 2.582 314 A HA 0.472 4.792 4.320 -0.000 0.000 0.297 314 A C -2.848 174.718 177.584 -0.030 0.000 1.059 314 A CA -1.393 50.616 52.037 -0.046 0.000 0.705 314 A CB 1.432 20.404 19.000 -0.046 0.000 1.279 314 A HN 0.381 nan 8.150 nan 0.000 0.404 315 P HA 0.594 nan 4.420 nan 0.000 0.272 315 P C -0.649 176.659 177.300 0.012 0.000 1.223 315 P CA -0.037 63.071 63.100 0.013 0.000 0.784 315 P CB 0.721 32.416 31.700 -0.008 0.000 0.923 316 I N 1.527 122.126 120.570 0.049 0.000 2.752 316 I HA 0.498 4.668 4.170 -0.000 0.000 0.295 316 I C -1.664 174.480 176.117 0.044 0.000 1.219 316 I CA -0.769 60.567 61.300 0.060 0.000 1.030 316 I CB 1.399 39.477 38.000 0.129 0.000 1.259 316 I HN 0.168 nan 8.210 nan 0.000 0.423 317 I N 7.987 128.577 120.570 0.032 0.000 2.571 317 I HA 0.468 4.638 4.170 -0.000 0.000 0.289 317 I C -1.478 174.679 176.117 0.066 0.000 1.115 317 I CA -0.596 60.711 61.300 0.012 0.000 1.045 317 I CB 1.907 39.867 38.000 -0.068 0.000 1.238 317 I HN 0.409 nan 8.210 nan 0.000 0.424 318 L N 4.114 125.420 121.223 0.139 0.000 2.568 318 L HA 1.147 5.487 4.340 -0.000 0.000 0.257 318 L C -0.161 176.796 176.870 0.147 0.000 1.024 318 L CA -0.304 54.615 54.840 0.132 0.000 0.854 318 L CB 1.720 43.868 42.059 0.149 0.000 1.460 318 L HN 0.773 nan 8.230 nan 0.000 0.409 319 G N -0.526 108.334 108.800 0.100 0.000 2.278 319 G HA2 0.164 4.124 3.960 -0.000 0.000 0.265 319 G HA3 0.164 4.124 3.960 -0.000 0.000 0.265 319 G C -1.144 173.803 174.900 0.078 0.000 1.329 319 G CA -0.461 44.699 45.100 0.101 0.000 1.017 319 G HN 0.852 nan 8.290 nan 0.000 0.472 320 S N 2.675 118.429 115.700 0.092 0.000 2.596 320 S HA 0.274 4.744 4.470 -0.000 0.000 0.298 320 S C -1.019 173.626 174.600 0.074 0.000 1.255 320 S CA 0.353 58.601 58.200 0.079 0.000 1.083 320 S CB 1.280 64.538 63.200 0.097 0.000 0.837 320 S HN 0.446 nan 8.310 nan 0.000 0.499 321 P HA -0.242 nan 4.420 nan 0.000 0.218 321 P C 1.174 178.503 177.300 0.047 0.000 1.165 321 P CA 1.506 64.629 63.100 0.039 0.000 0.922 321 P CB 0.091 31.808 31.700 0.029 0.000 0.794 322 E N -1.183 119.054 120.200 0.063 0.000 2.150 322 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 322 E C 1.592 178.249 176.600 0.096 0.000 0.985 322 E CA 0.886 57.329 56.400 0.073 0.000 0.814 322 E CB -0.536 29.212 29.700 0.081 0.000 0.752 322 E HN 0.367 nan 8.360 nan 0.000 0.466 323 D N 0.630 121.105 120.400 0.125 0.000 2.091 323 D HA -0.095 4.545 4.640 -0.000 0.000 0.199 323 D C 2.149 178.476 176.300 0.045 0.000 0.980 323 D CA 0.834 54.934 54.000 0.166 0.000 0.831 323 D CB -0.076 40.873 40.800 0.248 0.000 0.987 323 D HN 0.010 nan 8.370 nan 0.000 0.460 324 V N 1.020 120.944 119.914 0.016 0.000 2.626 324 V HA -0.171 3.949 4.120 -0.000 0.000 0.252 324 V C 2.410 178.473 176.094 -0.051 0.000 1.067 324 V CA 1.578 63.848 62.300 -0.049 0.000 1.081 324 V CB -0.558 31.256 31.823 -0.015 0.000 0.686 324 V HN 0.194 nan 8.190 nan 0.000 0.468 325 T N -0.864 113.685 114.554 -0.007 0.000 2.896 325 T HA -0.143 4.207 4.350 -0.000 0.000 0.263 325 T C 1.877 176.581 174.700 0.007 0.000 1.050 325 T CA 1.290 63.391 62.100 0.002 0.000 1.140 325 T CB -0.087 68.792 68.868 0.019 0.000 0.877 325 T HN 0.578 nan 8.240 nan 0.000 0.457 326 E N 0.429 120.644 120.200 0.025 0.000 2.118 326 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 326 E C 2.017 178.628 176.600 0.017 0.000 0.992 326 E CA 0.852 57.286 56.400 0.057 0.000 0.804 326 E CB -0.088 29.698 29.700 0.143 0.000 0.741 326 E HN 0.263 nan 8.360 nan 0.000 0.458 327 L N 0.523 121.671 121.223 -0.125 0.000 2.240 327 L HA -0.019 4.321 4.340 -0.000 0.000 0.211 327 L C 1.929 178.791 176.870 -0.013 0.000 1.106 327 L CA 1.114 55.814 54.840 -0.233 0.000 0.793 327 L CB -0.134 41.559 42.059 -0.610 0.000 0.927 327 L HN 0.161 nan 8.230 nan 0.000 0.446 328 L N -0.763 120.470 121.223 0.015 0.000 2.056 328 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 328 L C 2.435 179.358 176.870 0.089 0.000 1.078 328 L CA 1.308 56.196 54.840 0.079 0.000 0.749 328 L CB -0.521 41.545 42.059 0.012 0.000 0.901 328 L HN 0.290 nan 8.230 nan 0.000 0.433 329 E N 0.295 120.522 120.200 0.045 0.000 2.118 329 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 329 E C 2.242 178.869 176.600 0.045 0.000 0.992 329 E CA 1.245 57.672 56.400 0.045 0.000 0.804 329 E CB -0.113 29.608 29.700 0.036 0.000 0.741 329 E HN 0.486 nan 8.360 nan 0.000 0.458 330 I N 0.000 120.573 120.570 0.003 0.000 2.179 330 I HA -0.291 3.878 4.170 -0.000 0.000 0.242 330 I C 2.017 178.042 176.117 -0.154 0.000 1.088 330 I CA 1.175 62.426 61.300 -0.080 0.000 1.357 330 I CB -0.305 37.575 38.000 -0.199 0.000 1.051 330 I HN 0.111 nan 8.210 nan 0.000 0.409 331 Y N 1.303 121.522 120.300 -0.135 0.000 2.128 331 Y HA -0.307 4.243 4.550 -0.000 0.000 0.284 331 Y C 2.787 178.677 175.900 -0.016 0.000 1.154 331 Y CA 1.729 59.759 58.100 -0.116 0.000 1.149 331 Y CB -0.512 37.888 38.460 -0.100 0.000 0.976 331 Y HN 0.221 nan 8.280 nan 0.000 0.505 332 Q N -0.187 119.707 119.800 0.156 0.000 2.119 332 Q HA -0.222 4.118 4.340 -0.000 0.000 0.201 332 Q C 2.242 178.307 176.000 0.108 0.000 0.972 332 Q CA 1.534 57.403 55.803 0.110 0.000 0.847 332 Q CB -0.204 28.578 28.738 0.074 0.000 0.903 332 Q HN 0.407 nan 8.270 nan 0.000 0.433 333 K N 0.409 120.883 120.400 0.122 0.000 2.063 333 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 333 K C 1.736 178.435 176.600 0.164 0.000 1.048 333 K CA 1.404 57.771 56.287 0.134 0.000 0.928 333 K CB -0.022 32.576 32.500 0.163 0.000 0.713 333 K HN 0.420 nan 8.250 nan 0.000 0.442 334 H N -0.972 118.092 119.070 -0.010 0.000 2.436 334 H HA 0.027 4.583 4.556 -0.000 0.000 0.294 334 H C 2.011 177.347 175.328 0.015 0.000 1.048 334 H CA 0.490 56.530 56.048 -0.013 0.000 1.353 334 H CB 0.195 29.931 29.762 -0.045 0.000 1.414 334 H HN 0.356 nan 8.280 nan 0.000 0.536 335 A N 1.704 124.625 122.820 0.167 0.000 1.986 335 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 335 A C 2.057 179.682 177.584 0.068 0.000 1.171 335 A CA 1.257 53.360 52.037 0.110 0.000 0.640 335 A CB -0.510 18.548 19.000 0.097 0.000 0.811 335 A HN 0.424 nan 8.150 nan 0.000 0.451 336 A N -1.205 121.650 122.820 0.059 0.000 3.155 336 A HA 0.482 4.802 4.320 -0.000 0.000 0.170 336 A C 0.863 178.453 177.584 0.010 0.000 2.084 336 A CA 0.529 52.583 52.037 0.029 0.000 1.019 336 A CB -0.297 18.717 19.000 0.023 0.000 1.912 336 A HN 0.476 nan 8.150 nan 0.000 0.816 337 K N 0.000 120.393 120.400 -0.011 0.000 2.780 337 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 337 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 337 K CB 0.000 32.456 32.500 -0.074 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543