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 1gz6_1_C DATA FIRST_RESID 4 DATA SEQUENCE PLRFDGRVVL VTGAGGGLGR AYALAFAERG ALVVVNDLGG DFKGVGKXSS DATA SEQUENCE AADKVVEEIR RRGGKAVANY DSVEAGEKLV KTALDTFGRI DVVVNNAGIL DATA SEQUENCE RDRSFSRISD EDWDIIQRVH LRGSFQVTRA AWDHXKKQNY GRIIXTASAS DATA SEQUENCE GIYGNFGQAN YSAAKLGLLG LANTLVIEGR KNNIHCNTIA PNXXXXXXXX DATA SEQUENCE XXXXDLVEAL KPEYVAPLVL WLCHESCEEN GGLFEVGAGW IGKLRWERTL DATA SEQUENCE GAIVRKRNQP XTPEAVRDNW VKICDFSNAS KPKSIQESTG GIIEVLHKID DATA SEQUENCE S 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.261 177.300 -0.065 0.000 1.155 4 P CA 0.000 63.070 63.100 -0.049 0.000 0.800 4 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 5 L N 3.027 124.181 121.223 -0.116 0.000 2.530 5 L HA 0.299 4.639 4.340 -0.000 0.000 0.273 5 L C 1.010 177.877 176.870 -0.004 0.000 1.141 5 L CA 0.741 55.445 54.840 -0.227 0.000 0.905 5 L CB -0.562 41.342 42.059 -0.259 0.000 1.202 5 L HN 0.265 nan 8.230 nan 0.000 0.473 6 R N 3.265 123.770 120.500 0.008 0.000 2.832 6 R HA 0.447 4.787 4.340 -0.000 0.000 0.271 6 R C -0.423 175.790 176.300 -0.145 0.000 0.996 6 R CA -0.511 55.640 56.100 0.085 0.000 0.977 6 R CB 1.237 31.578 30.300 0.067 0.000 1.168 6 R HN 0.316 nan 8.270 nan 0.000 0.482 7 F N -0.339 119.692 119.950 0.136 0.000 2.815 7 F HA 0.192 4.719 4.527 -0.000 0.000 0.323 7 F C -0.042 175.746 175.800 -0.021 0.000 1.151 7 F CA -0.663 57.378 58.000 0.069 0.000 1.191 7 F CB 0.596 39.679 39.000 0.138 0.000 1.069 7 F HN 0.183 nan 8.300 nan 0.000 0.514 8 D N 1.156 121.610 120.400 0.091 0.000 2.520 8 D HA 0.210 4.850 4.640 -0.000 0.000 0.243 8 D C 1.446 177.720 176.300 -0.044 0.000 1.160 8 D CA 1.769 55.779 54.000 0.017 0.000 0.877 8 D CB 0.934 41.735 40.800 0.002 0.000 1.150 8 D HN 0.592 nan 8.370 nan 0.000 0.494 9 G N 2.901 111.657 108.800 -0.073 0.000 2.176 9 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.253 9 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.253 9 G C 0.268 175.086 174.900 -0.137 0.000 0.979 9 G CA -0.238 44.795 45.100 -0.111 0.000 0.641 9 G HN 0.536 nan 8.290 nan 0.000 0.530 10 R N 0.265 120.699 120.500 -0.110 0.000 2.346 10 R HA 0.555 4.895 4.340 -0.000 0.000 0.311 10 R C -0.314 175.890 176.300 -0.160 0.000 0.983 10 R CA -0.651 55.384 56.100 -0.107 0.000 0.880 10 R CB 2.213 32.503 30.300 -0.017 0.000 1.100 10 R HN 0.118 nan 8.270 nan 0.000 0.453 11 V N 3.554 123.371 119.914 -0.162 0.000 2.406 11 V HA 0.184 4.304 4.120 -0.000 0.000 0.272 11 V C 0.215 176.205 176.094 -0.173 0.000 1.043 11 V CA -0.654 61.528 62.300 -0.197 0.000 0.915 11 V CB 1.396 33.167 31.823 -0.087 0.000 0.988 11 V HN 0.440 nan 8.190 nan 0.000 0.466 12 V N 6.621 126.384 119.914 -0.250 0.000 2.334 12 V HA 0.392 4.512 4.120 -0.000 0.000 0.281 12 V C -0.275 175.694 176.094 -0.207 0.000 1.016 12 V CA -0.527 61.561 62.300 -0.353 0.000 0.832 12 V CB 1.490 32.847 31.823 -0.778 0.000 0.999 12 V HN 0.705 nan 8.190 nan 0.000 0.439 13 L N 7.391 128.534 121.223 -0.133 0.000 2.275 13 L HA 0.707 5.047 4.340 -0.000 0.000 0.288 13 L C -0.454 176.397 176.870 -0.032 0.000 1.046 13 L CA 0.276 55.084 54.840 -0.053 0.000 0.805 13 L CB 1.519 43.563 42.059 -0.026 0.000 1.193 13 L HN 0.424 nan 8.230 nan 0.000 0.426 14 V N 3.795 123.720 119.914 0.019 0.000 2.444 14 V HA 0.489 4.609 4.120 -0.000 0.000 0.294 14 V C 0.195 176.336 176.094 0.080 0.000 1.022 14 V CA -0.382 61.973 62.300 0.092 0.000 0.850 14 V CB 1.730 33.657 31.823 0.173 0.000 0.992 14 V HN 0.893 nan 8.190 nan 0.000 0.426 15 T N 0.687 115.292 114.554 0.085 0.000 2.889 15 T HA 0.561 4.911 4.350 -0.000 0.000 0.291 15 T C 0.975 175.718 174.700 0.072 0.000 0.995 15 T CA 0.363 62.500 62.100 0.061 0.000 1.092 15 T CB 1.333 70.229 68.868 0.047 0.000 0.954 15 T HN 2.006 nan 8.240 nan 0.000 0.506 16 G N 1.453 110.283 108.800 0.050 0.000 2.273 16 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.280 16 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.280 16 G C 0.779 175.705 174.900 0.044 0.000 1.047 16 G CA -0.001 45.127 45.100 0.046 0.000 0.869 16 G HN 1.550 nan 8.290 nan 0.000 0.502 17 A N -0.354 122.495 122.820 0.048 0.000 2.238 17 A HA 0.493 4.813 4.320 -0.000 0.000 0.208 17 A C 2.530 180.127 177.584 0.021 0.000 1.177 17 A CA 1.567 53.627 52.037 0.038 0.000 0.804 17 A CB -0.327 18.710 19.000 0.062 0.000 0.823 17 A HN 1.598 nan 8.150 nan 0.000 0.482 18 G N -0.347 108.471 108.800 0.031 0.000 2.485 18 G HA2 0.265 4.225 3.960 -0.000 0.000 0.221 18 G HA3 0.265 4.225 3.960 -0.000 0.000 0.221 18 G C 0.752 175.660 174.900 0.014 0.000 1.115 18 G CA 1.126 46.245 45.100 0.032 0.000 0.751 18 G HN 1.173 nan 8.290 nan 0.000 0.567 19 G N -3.591 105.206 108.800 -0.005 0.000 2.495 19 G HA2 0.585 4.545 3.960 -0.000 0.000 0.294 19 G HA3 0.585 4.545 3.960 -0.000 0.000 0.294 19 G C 0.395 175.260 174.900 -0.058 0.000 1.397 19 G CA 0.425 45.511 45.100 -0.025 0.000 0.790 19 G HN 1.384 nan 8.290 nan 0.000 0.486 20 G N -0.709 108.047 108.800 -0.073 0.000 2.583 20 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.292 20 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.292 20 G C 1.202 175.990 174.900 -0.187 0.000 1.203 20 G CA 0.894 45.932 45.100 -0.103 0.000 0.987 20 G HN 1.571 nan 8.290 nan 0.000 0.554 21 L N 2.094 123.181 121.223 -0.226 0.000 2.012 21 L HA 0.128 4.468 4.340 -0.000 0.000 0.210 21 L C 3.312 179.668 176.870 -0.856 0.000 1.073 21 L CA 3.342 57.897 54.840 -0.474 0.000 0.748 21 L CB -1.322 40.563 42.059 -0.290 0.000 0.891 21 L HN 0.963 nan 8.230 nan 0.000 0.431 22 G N -1.149 107.381 108.800 -0.449 0.000 2.446 22 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.217 22 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.217 22 G C 1.793 176.593 174.900 -0.166 0.000 1.168 22 G CA 0.942 45.892 45.100 -0.250 0.000 0.771 22 G HN 0.391 nan 8.290 nan 0.000 0.551 23 R N 0.724 121.142 120.500 -0.135 0.000 2.091 23 R HA -0.018 4.322 4.340 -0.000 0.000 0.238 23 R C 2.793 179.042 176.300 -0.085 0.000 1.136 23 R CA 1.712 57.771 56.100 -0.069 0.000 0.959 23 R CB -0.515 29.749 30.300 -0.059 0.000 0.856 23 R HN 0.274 nan 8.270 nan 0.000 0.437 24 A N 0.245 122.953 122.820 -0.186 0.000 1.940 24 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 24 A C 1.836 179.388 177.584 -0.054 0.000 1.176 24 A CA 1.286 53.232 52.037 -0.152 0.000 0.631 24 A CB -0.680 18.192 19.000 -0.214 0.000 0.814 24 A HN 0.495 nan 8.150 nan 0.000 0.446 25 Y N -0.225 120.052 120.300 -0.038 0.000 2.184 25 Y HA 0.042 4.592 4.550 -0.000 0.000 0.290 25 Y C 2.947 178.872 175.900 0.041 0.000 1.129 25 Y CA 0.076 58.126 58.100 -0.084 0.000 1.144 25 Y CB -1.382 37.107 38.460 0.048 0.000 0.995 25 Y HN 0.298 nan 8.280 nan 0.000 0.513 26 A N 0.335 123.319 122.820 0.274 0.000 1.873 26 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 26 A C 2.226 179.895 177.584 0.142 0.000 1.193 26 A CA 1.941 54.111 52.037 0.223 0.000 0.629 26 A CB -1.160 17.916 19.000 0.128 0.000 0.826 26 A HN 0.334 nan 8.150 nan 0.000 0.447 27 L N -0.465 120.801 121.223 0.070 0.000 2.042 27 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 27 L C 3.015 179.900 176.870 0.024 0.000 1.076 27 L CA 2.039 56.901 54.840 0.037 0.000 0.749 27 L CB -0.987 41.076 42.059 0.006 0.000 0.893 27 L HN 0.415 nan 8.230 nan 0.000 0.432 28 A N -1.435 121.375 122.820 -0.017 0.000 1.902 28 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 28 A C 2.171 179.693 177.584 -0.103 0.000 1.181 28 A CA 1.441 53.426 52.037 -0.086 0.000 0.623 28 A CB -0.823 18.074 19.000 -0.172 0.000 0.818 28 A HN 0.296 nan 8.150 nan 0.000 0.443 29 F N 0.234 120.115 119.950 -0.115 0.000 2.051 29 F HA -0.104 4.422 4.527 -0.000 0.000 0.296 29 F C 2.889 178.608 175.800 -0.134 0.000 1.122 29 F CA 0.956 58.797 58.000 -0.265 0.000 1.201 29 F CB -0.984 37.843 39.000 -0.288 0.000 0.978 29 F HN 0.253 nan 8.300 nan 0.000 0.472 30 A N -0.442 122.463 122.820 0.143 0.000 1.917 30 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 30 A C 2.244 179.872 177.584 0.074 0.000 1.182 30 A CA 1.938 54.022 52.037 0.079 0.000 0.633 30 A CB -0.958 18.079 19.000 0.062 0.000 0.819 30 A HN 0.424 nan 8.150 nan 0.000 0.448 31 E N -0.124 120.117 120.200 0.067 0.000 2.267 31 E HA -0.169 4.181 4.350 -0.000 0.000 0.197 31 E C 1.321 177.975 176.600 0.090 0.000 0.998 31 E CA 0.885 57.322 56.400 0.061 0.000 0.830 31 E CB -0.028 29.698 29.700 0.043 0.000 0.751 31 E HN 0.618 nan 8.360 nan 0.000 0.491 32 R N -1.559 119.024 120.500 0.139 0.000 2.507 32 R HA 0.163 4.503 4.340 -0.000 0.000 0.298 32 R C 0.936 177.387 176.300 0.251 0.000 0.999 32 R CA 0.500 56.733 56.100 0.222 0.000 1.082 32 R CB 0.850 31.364 30.300 0.356 0.000 1.246 32 R HN 0.218 nan 8.270 nan 0.000 0.553 33 G N -0.222 108.673 108.800 0.160 0.000 2.179 33 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.220 33 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.220 33 G C 0.278 175.222 174.900 0.074 0.000 0.990 33 G CA -0.199 44.968 45.100 0.113 0.000 0.646 33 G HN 0.466 nan 8.290 nan 0.000 0.517 34 A N 0.287 123.162 122.820 0.092 0.000 2.386 34 A HA 0.688 5.007 4.320 -0.000 0.000 0.248 34 A C 0.547 178.035 177.584 -0.161 0.000 1.082 34 A CA 0.099 52.119 52.037 -0.029 0.000 0.789 34 A CB 0.296 19.239 19.000 -0.096 0.000 1.025 34 A HN 0.876 nan 8.150 nan 0.000 0.490 35 L N 2.730 123.748 121.223 -0.342 0.000 2.270 35 L HA 0.314 4.653 4.340 -0.000 0.000 0.286 35 L C -0.755 175.854 176.870 -0.434 0.000 1.059 35 L CA -0.551 53.888 54.840 -0.668 0.000 0.839 35 L CB 0.766 41.971 42.059 -1.424 0.000 1.221 35 L HN 0.397 nan 8.230 nan 0.000 0.431 36 V N 4.206 124.030 119.914 -0.150 0.000 2.439 36 V HA 0.267 4.387 4.120 -0.000 0.000 0.282 36 V C 0.304 176.474 176.094 0.126 0.000 1.039 36 V CA -0.655 61.634 62.300 -0.019 0.000 0.913 36 V CB 2.013 33.839 31.823 0.005 0.000 0.983 36 V HN 0.365 nan 8.190 nan 0.000 0.460 37 V N 5.820 125.793 119.914 0.098 0.000 2.318 37 V HA 0.219 4.339 4.120 -0.000 0.000 0.271 37 V C 0.133 176.243 176.094 0.025 0.000 1.030 37 V CA -0.432 61.917 62.300 0.081 0.000 0.844 37 V CB 1.483 33.338 31.823 0.053 0.000 1.015 37 V HN 0.655 nan 8.190 nan 0.000 0.460 38 V N 6.221 126.145 119.914 0.016 0.000 2.267 38 V HA 0.197 4.316 4.120 -0.000 0.000 0.254 38 V C 0.678 176.761 176.094 -0.019 0.000 1.144 38 V CA -0.353 61.956 62.300 0.016 0.000 0.992 38 V CB 0.234 32.075 31.823 0.030 0.000 1.199 38 V HN 0.914 nan 8.190 nan 0.000 0.493 39 N N 3.776 122.468 118.700 -0.013 0.000 2.515 39 N HA 0.296 5.036 4.740 -0.000 0.000 0.279 39 N C -1.036 174.484 175.510 0.016 0.000 1.164 39 N CA -0.118 52.915 53.050 -0.028 0.000 0.982 39 N CB 2.123 40.595 38.487 -0.025 0.000 1.170 39 N HN 0.683 nan 8.380 nan 0.000 0.474 40 D N 1.889 122.311 120.400 0.037 0.000 2.414 40 D HA 0.051 4.690 4.640 -0.000 0.000 0.187 40 D C 0.260 176.619 176.300 0.100 0.000 1.255 40 D CA -0.576 53.463 54.000 0.065 0.000 0.825 40 D CB 0.477 41.319 40.800 0.071 0.000 1.912 40 D HN 0.322 nan 8.370 nan 0.000 0.530 41 L N 3.972 125.239 121.223 0.074 0.000 2.353 41 L HA 0.288 4.628 4.340 -0.000 0.000 0.220 41 L C 1.733 178.644 176.870 0.069 0.000 1.133 41 L CA 2.195 57.080 54.840 0.076 0.000 0.798 41 L CB -0.610 41.476 42.059 0.045 0.000 0.922 41 L HN 0.904 nan 8.230 nan 0.000 0.445 42 G N -1.148 107.691 108.800 0.066 0.000 2.249 42 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.273 42 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.273 42 G C 0.618 175.537 174.900 0.031 0.000 1.036 42 G CA 0.322 45.452 45.100 0.050 0.000 0.824 42 G HN 0.859 nan 8.290 nan 0.000 0.504 43 G N -0.944 107.874 108.800 0.029 0.000 2.671 43 G HA2 0.625 4.585 3.960 -0.000 0.000 0.275 43 G HA3 0.625 4.585 3.960 -0.000 0.000 0.275 43 G C -0.048 174.863 174.900 0.019 0.000 1.368 43 G CA 0.232 45.340 45.100 0.014 0.000 1.044 43 G HN 0.549 nan 8.290 nan 0.000 0.543 44 D N -1.484 118.907 120.400 -0.014 0.000 2.348 44 D HA 0.113 4.753 4.640 -0.000 0.000 0.249 44 D C 1.137 177.423 176.300 -0.024 0.000 1.110 44 D CA -0.671 53.306 54.000 -0.038 0.000 0.967 44 D CB 1.269 41.977 40.800 -0.153 0.000 1.139 44 D HN 0.257 nan 8.370 nan 0.000 0.466 45 F N 0.193 120.151 119.950 0.013 0.000 2.641 45 F HA 0.194 4.721 4.527 -0.000 0.000 0.298 45 F C 1.531 177.345 175.800 0.023 0.000 1.146 45 F CA 0.089 58.100 58.000 0.019 0.000 1.464 45 F CB -0.243 38.766 39.000 0.016 0.000 1.101 45 F HN 0.130 nan 8.300 nan 0.000 0.585 46 K N 0.674 120.795 120.400 -0.464 0.000 2.393 46 K HA 0.348 4.668 4.320 -0.000 0.000 0.193 46 K C 1.368 177.901 176.600 -0.113 0.000 1.026 46 K CA 0.690 56.790 56.287 -0.311 0.000 1.064 46 K CB 0.125 32.362 32.500 -0.438 0.000 0.833 46 K HN 0.418 nan 8.250 nan 0.000 0.521 47 G N -0.026 108.728 108.800 -0.077 0.000 2.131 47 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.223 47 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.223 47 G C -0.362 174.513 174.900 -0.041 0.000 0.990 47 G CA 0.046 45.128 45.100 -0.030 0.000 0.671 47 G HN 0.084 nan 8.290 nan 0.000 0.521 48 V N 0.154 120.026 119.914 -0.071 0.000 2.555 48 V HA 0.938 5.058 4.120 -0.000 0.000 0.302 48 V C 0.837 176.902 176.094 -0.047 0.000 1.038 48 V CA 0.619 62.884 62.300 -0.059 0.000 0.887 48 V CB 1.221 32.997 31.823 -0.080 0.000 0.991 48 V HN 2.049 nan 8.190 nan 0.000 0.434 49 G N 3.679 112.461 108.800 -0.029 0.000 2.555 49 G HA2 0.120 4.080 3.960 -0.000 0.000 0.686 49 G HA3 0.120 4.080 3.960 -0.000 0.000 0.686 49 G C -1.231 173.664 174.900 -0.009 0.000 1.275 49 G CA -0.122 44.967 45.100 -0.020 0.000 0.871 49 G HN 0.907 nan 8.290 nan 0.000 0.603 53 S N 1.645 117.320 115.700 -0.042 0.000 2.489 53 S HA 0.325 4.794 4.470 -0.000 0.000 0.228 53 S C 1.917 176.545 174.600 0.046 0.000 0.995 53 S CA 1.084 59.287 58.200 0.005 0.000 0.934 53 S CB -0.234 62.962 63.200 -0.006 0.000 0.771 53 S HN 0.818 nan 8.310 nan 0.000 0.522 54 A N 2.350 125.203 122.820 0.055 0.000 1.859 54 A HA 0.157 4.477 4.320 -0.000 0.000 0.217 54 A C 2.610 180.245 177.584 0.085 0.000 1.198 54 A CA 2.111 54.186 52.037 0.064 0.000 0.629 54 A CB -1.695 17.345 19.000 0.066 0.000 0.830 54 A HN 0.951 nan 8.150 nan 0.000 0.446 55 A N -0.458 122.445 122.820 0.138 0.000 1.855 55 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 55 A C 1.817 179.480 177.584 0.131 0.000 1.191 55 A CA 1.819 53.937 52.037 0.135 0.000 0.613 55 A CB -0.798 18.297 19.000 0.159 0.000 0.829 55 A HN 0.487 nan 8.150 nan 0.000 0.442 56 D N -0.118 120.398 120.400 0.193 0.000 2.170 56 D HA -0.193 4.446 4.640 -0.000 0.000 0.193 56 D C 1.866 178.215 176.300 0.083 0.000 1.004 56 D CA 1.666 55.754 54.000 0.145 0.000 0.860 56 D CB -0.265 40.614 40.800 0.133 0.000 0.931 56 D HN 0.508 nan 8.370 nan 0.000 0.448 57 K N 0.172 120.611 120.400 0.066 0.000 2.097 57 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 57 K C 2.206 178.830 176.600 0.040 0.000 1.049 57 K CA 0.579 56.892 56.287 0.044 0.000 0.933 57 K CB 0.031 32.551 32.500 0.033 0.000 0.717 57 K HN 0.015 nan 8.250 nan 0.000 0.442 58 V N 0.657 120.597 119.914 0.044 0.000 2.379 58 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 58 V C 2.221 178.340 176.094 0.042 0.000 1.044 58 V CA 1.233 63.555 62.300 0.036 0.000 1.036 58 V CB -0.200 31.645 31.823 0.035 0.000 0.664 58 V HN 0.068 nan 8.190 nan 0.000 0.453 59 V N -0.099 119.845 119.914 0.050 0.000 2.252 59 V HA -0.322 3.797 4.120 -0.000 0.000 0.249 59 V C 2.581 178.703 176.094 0.047 0.000 1.056 59 V CA 2.342 64.673 62.300 0.051 0.000 1.022 59 V CB -0.673 31.182 31.823 0.054 0.000 0.641 59 V HN 0.511 nan 8.190 nan 0.000 0.445 60 E N -0.168 120.059 120.200 0.045 0.000 2.086 60 E HA -0.226 4.124 4.350 -0.000 0.000 0.200 60 E C 2.327 178.946 176.600 0.032 0.000 1.012 60 E CA 1.434 57.857 56.400 0.037 0.000 0.812 60 E CB -0.357 29.364 29.700 0.034 0.000 0.743 60 E HN 0.488 nan 8.360 nan 0.000 0.453 61 E N -0.074 120.144 120.200 0.029 0.000 2.097 61 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 61 E C 2.233 178.849 176.600 0.027 0.000 1.000 61 E CA 0.938 57.352 56.400 0.024 0.000 0.804 61 E CB -0.226 29.485 29.700 0.019 0.000 0.740 61 E HN 0.355 nan 8.360 nan 0.000 0.454 62 I N 0.289 120.880 120.570 0.033 0.000 2.163 62 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 62 I C 2.660 178.799 176.117 0.037 0.000 1.081 62 I CA 1.063 62.385 61.300 0.038 0.000 1.353 62 I CB -0.236 37.791 38.000 0.047 0.000 1.054 62 I HN 0.003 nan 8.210 nan 0.000 0.407 63 R N 0.315 120.839 120.500 0.040 0.000 2.083 63 R HA -0.216 4.124 4.340 -0.000 0.000 0.237 63 R C 2.458 178.777 176.300 0.031 0.000 1.137 63 R CA 1.620 57.743 56.100 0.038 0.000 0.951 63 R CB -0.478 29.846 30.300 0.040 0.000 0.851 63 R HN 0.303 nan 8.270 nan 0.000 0.434 64 R N 0.734 121.251 120.500 0.027 0.000 2.105 64 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 64 R C 1.848 178.161 176.300 0.021 0.000 1.135 64 R CA 1.463 57.576 56.100 0.022 0.000 0.967 64 R CB -0.005 30.307 30.300 0.020 0.000 0.861 64 R HN -0.054 nan 8.270 nan 0.000 0.442 65 R N -0.795 119.719 120.500 0.023 0.000 2.307 65 R HA 0.061 4.401 4.340 -0.000 0.000 0.199 65 R C 0.680 176.994 176.300 0.024 0.000 1.000 65 R CA 0.961 57.075 56.100 0.022 0.000 1.023 65 R CB 0.214 30.528 30.300 0.023 0.000 0.908 65 R HN 0.554 nan 8.270 nan 0.000 0.473 66 G N -1.672 107.143 108.800 0.025 0.000 2.140 66 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.211 66 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.211 66 G C 0.183 175.100 174.900 0.028 0.000 1.013 66 G CA -0.207 44.909 45.100 0.025 0.000 0.705 66 G HN 0.607 nan 8.290 nan 0.000 0.508 67 G N -0.890 107.929 108.800 0.032 0.000 2.685 67 G HA2 0.719 4.679 3.960 -0.000 0.000 0.298 67 G HA3 0.719 4.679 3.960 -0.000 0.000 0.298 67 G C -0.554 174.368 174.900 0.036 0.000 1.277 67 G CA -0.919 44.200 45.100 0.032 0.000 0.986 67 G HN 0.329 nan 8.290 nan 0.000 0.487 68 K N -0.417 120.000 120.400 0.028 0.000 2.221 68 K HA 0.745 5.065 4.320 -0.000 0.000 0.258 68 K C -0.496 176.154 176.600 0.082 0.000 0.944 68 K CA -0.401 55.920 56.287 0.056 0.000 0.823 68 K CB 2.197 34.716 32.500 0.032 0.000 1.113 68 K HN 0.759 nan 8.250 nan 0.000 0.431 69 A N 1.225 124.144 122.820 0.165 0.000 2.586 69 A HA 0.676 4.996 4.320 -0.000 0.000 0.291 69 A C -1.818 175.871 177.584 0.176 0.000 1.062 69 A CA -0.718 51.437 52.037 0.196 0.000 0.666 69 A CB 1.583 20.644 19.000 0.102 0.000 1.281 69 A HN 0.493 nan 8.150 nan 0.000 0.421 70 V N -0.621 119.370 119.914 0.127 0.000 3.147 70 V HA 0.937 5.057 4.120 -0.000 0.000 0.306 70 V C -0.317 175.745 176.094 -0.054 0.000 1.209 70 V CA 0.082 62.381 62.300 -0.002 0.000 1.023 70 V CB 1.854 33.602 31.823 -0.124 0.000 1.059 70 V HN 2.485 nan 8.190 nan 0.000 0.435 71 A N 3.311 126.045 122.820 -0.142 0.000 2.294 71 A HA 0.837 5.157 4.320 -0.000 0.000 0.330 71 A C -0.528 176.750 177.584 -0.510 0.000 1.133 71 A CA -0.740 51.129 52.037 -0.279 0.000 0.836 71 A CB 1.185 20.022 19.000 -0.272 0.000 1.190 71 A HN 1.070 nan 8.150 nan 0.000 0.492 72 N N 0.133 118.504 118.700 -0.549 0.000 2.336 72 N HA 0.330 5.070 4.740 -0.000 0.000 0.290 72 N C -1.586 173.651 175.510 -0.455 0.000 1.058 72 N CA -0.237 52.505 53.050 -0.512 0.000 0.865 72 N CB 1.291 39.645 38.487 -0.221 0.000 1.581 72 N HN 0.483 nan 8.380 nan 0.000 0.480 73 Y N 0.223 120.521 120.300 -0.003 0.000 2.507 73 Y HA 0.340 4.890 4.550 -0.000 0.000 0.254 73 Y C 0.249 176.148 175.900 -0.001 0.000 1.171 73 Y CA -0.630 57.470 58.100 -0.000 0.000 1.238 73 Y CB 0.223 38.681 38.460 -0.002 0.000 1.148 73 Y HN 0.296 nan 8.280 nan 0.000 0.525 74 D N 0.004 120.450 120.400 0.077 0.000 2.354 74 D HA 0.082 4.722 4.640 -0.000 0.000 0.247 74 D C 0.117 176.440 176.300 0.038 0.000 1.138 74 D CA -0.064 53.969 54.000 0.054 0.000 0.958 74 D CB 1.527 42.341 40.800 0.024 0.000 1.144 74 D HN 0.037 nan 8.370 nan 0.000 0.458 75 S N -0.257 115.461 115.700 0.030 0.000 2.565 75 S HA 0.094 4.563 4.470 -0.000 0.000 0.274 75 S C 1.484 176.090 174.600 0.011 0.000 1.309 75 S CA -0.861 57.351 58.200 0.021 0.000 1.043 75 S CB 0.941 64.153 63.200 0.020 0.000 0.939 75 S HN 0.298 nan 8.310 nan 0.000 0.504 76 V N 2.428 122.345 119.914 0.006 0.000 2.828 76 V HA -0.055 4.065 4.120 -0.000 0.000 0.260 76 V C 2.093 178.189 176.094 0.004 0.000 1.101 76 V CA 1.600 63.901 62.300 0.002 0.000 1.123 76 V CB -0.997 30.826 31.823 0.000 0.000 0.704 76 V HN 0.836 nan 8.190 nan 0.000 0.493 77 E N 1.587 121.794 120.200 0.011 0.000 2.150 77 E HA -0.022 4.327 4.350 -0.000 0.000 0.193 77 E C 1.873 178.481 176.600 0.012 0.000 0.985 77 E CA 1.481 57.894 56.400 0.021 0.000 0.814 77 E CB -0.169 29.546 29.700 0.026 0.000 0.752 77 E HN 0.756 nan 8.360 nan 0.000 0.466 78 A N 0.668 123.492 122.820 0.007 0.000 2.734 78 A HA 0.335 4.655 4.320 -0.000 0.000 0.279 78 A C 1.751 179.328 177.584 -0.011 0.000 1.386 78 A CA 0.554 52.592 52.037 0.001 0.000 0.987 78 A CB -0.582 18.423 19.000 0.008 0.000 1.041 78 A HN 0.211 nan 8.150 nan 0.000 0.569 79 G N 0.602 109.388 108.800 -0.023 0.000 2.679 79 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.222 79 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.222 79 G C 1.333 176.212 174.900 -0.034 0.000 1.164 79 G CA 1.555 46.632 45.100 -0.038 0.000 0.769 79 G HN 0.587 nan 8.290 nan 0.000 0.610 80 E N 0.691 120.869 120.200 -0.035 0.000 2.147 80 E HA -0.154 4.196 4.350 -0.000 0.000 0.199 80 E C 2.479 179.071 176.600 -0.012 0.000 1.005 80 E CA 1.600 57.989 56.400 -0.018 0.000 0.810 80 E CB -0.185 29.507 29.700 -0.013 0.000 0.736 80 E HN 0.574 nan 8.360 nan 0.000 0.460 81 K N -0.690 119.701 120.400 -0.016 0.000 2.148 81 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 81 K C 1.926 178.506 176.600 -0.034 0.000 1.050 81 K CA 0.960 57.234 56.287 -0.020 0.000 0.942 81 K CB -0.058 32.434 32.500 -0.013 0.000 0.724 81 K HN 0.106 nan 8.250 nan 0.000 0.446 82 L N 0.318 121.522 121.223 -0.031 0.000 2.156 82 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 82 L C 2.126 178.972 176.870 -0.040 0.000 1.095 82 L CA 1.188 56.005 54.840 -0.039 0.000 0.770 82 L CB -0.399 41.644 42.059 -0.027 0.000 0.914 82 L HN -0.079 nan 8.230 nan 0.000 0.439 83 V N -0.663 119.233 119.914 -0.030 0.000 2.591 83 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 83 V C 2.541 178.597 176.094 -0.063 0.000 1.053 83 V CA 1.288 63.566 62.300 -0.036 0.000 1.068 83 V CB -0.462 31.357 31.823 -0.007 0.000 0.689 83 V HN 0.443 nan 8.190 nan 0.000 0.462 84 K N 0.135 120.505 120.400 -0.050 0.000 2.063 84 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 84 K C 2.126 178.676 176.600 -0.085 0.000 1.048 84 K CA 2.021 58.273 56.287 -0.058 0.000 0.928 84 K CB -0.271 32.207 32.500 -0.037 0.000 0.713 84 K HN 0.470 nan 8.250 nan 0.000 0.442 85 T N 0.523 115.023 114.554 -0.089 0.000 2.833 85 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 85 T C 1.755 176.369 174.700 -0.142 0.000 1.054 85 T CA 1.256 63.282 62.100 -0.124 0.000 1.135 85 T CB -0.186 68.605 68.868 -0.129 0.000 0.869 85 T HN 0.413 nan 8.240 nan 0.000 0.466 86 A N 0.910 123.681 122.820 -0.082 0.000 1.897 86 A HA 0.147 4.466 4.320 -0.000 0.000 0.215 86 A C 2.264 179.824 177.584 -0.040 0.000 1.181 86 A CA 0.861 52.892 52.037 -0.010 0.000 0.620 86 A CB -0.599 18.413 19.000 0.018 0.000 0.821 86 A HN 0.444 nan 8.150 nan 0.000 0.443 87 L N -0.478 120.685 121.223 -0.101 0.000 2.023 87 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 87 L C 1.957 178.765 176.870 -0.103 0.000 1.073 87 L CA 1.366 56.134 54.840 -0.120 0.000 0.745 87 L CB -0.673 41.274 42.059 -0.186 0.000 0.900 87 L HN 0.268 nan 8.230 nan 0.000 0.435 88 D N -0.721 119.609 120.400 -0.117 0.000 2.218 88 D HA -0.128 4.512 4.640 -0.000 0.000 0.204 88 D C 2.060 178.255 176.300 -0.175 0.000 0.976 88 D CA 1.388 55.318 54.000 -0.117 0.000 0.853 88 D CB -0.024 40.714 40.800 -0.104 0.000 0.939 88 D HN 0.285 nan 8.370 nan 0.000 0.481 89 T N -0.846 113.537 114.554 -0.285 0.000 3.031 89 T HA 0.053 4.402 4.350 -0.000 0.000 0.254 89 T C 0.912 175.246 174.700 -0.610 0.000 1.060 89 T CA 0.390 62.167 62.100 -0.540 0.000 1.135 89 T CB 0.189 68.536 68.868 -0.869 0.000 0.896 89 T HN 0.052 nan 8.240 nan 0.000 0.472 90 F N -0.154 119.760 119.950 -0.059 0.000 2.798 90 F HA 0.466 4.993 4.527 -0.000 0.000 0.328 90 F C 1.709 177.472 175.800 -0.062 0.000 1.098 90 F CA -0.566 57.400 58.000 -0.056 0.000 1.172 90 F CB 0.109 39.073 39.000 -0.059 0.000 1.072 90 F HN 0.208 nan 8.300 nan 0.000 0.555 91 G N 1.661 110.497 108.800 0.061 0.000 2.162 91 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.260 91 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.260 91 G C 0.365 175.257 174.900 -0.012 0.000 0.976 91 G CA 0.552 45.659 45.100 0.012 0.000 0.655 91 G HN 0.630 nan 8.290 nan 0.000 0.533 92 R N -2.264 118.232 120.500 -0.007 0.000 2.789 92 R HA 0.771 5.110 4.340 -0.000 0.000 0.279 92 R C -1.911 174.364 176.300 -0.042 0.000 1.010 92 R CA -0.898 55.172 56.100 -0.050 0.000 0.855 92 R CB 0.612 30.897 30.300 -0.024 0.000 1.312 92 R HN 1.008 nan 8.270 nan 0.000 0.479 93 I N 0.833 121.373 120.570 -0.050 0.000 2.627 93 I HA 0.366 4.536 4.170 -0.000 0.000 0.288 93 I C -1.163 174.956 176.117 0.004 0.000 1.202 93 I CA -0.357 60.925 61.300 -0.031 0.000 1.050 93 I CB 2.327 40.296 38.000 -0.051 0.000 1.264 93 I HN 0.816 nan 8.210 nan 0.000 0.429 94 D N 4.962 125.369 120.400 0.013 0.000 2.514 94 D HA 0.234 4.874 4.640 -0.000 0.000 0.249 94 D C -0.229 176.097 176.300 0.042 0.000 1.036 94 D CA 0.937 55.002 54.000 0.108 0.000 0.911 94 D CB 1.158 42.053 40.800 0.159 0.000 1.145 94 D HN 0.236 nan 8.370 nan 0.000 0.495 95 V N 1.853 121.743 119.914 -0.040 0.000 2.588 95 V HA 0.371 4.491 4.120 -0.000 0.000 0.304 95 V C -0.294 175.739 176.094 -0.102 0.000 1.042 95 V CA -0.762 61.482 62.300 -0.094 0.000 0.877 95 V CB 2.785 34.487 31.823 -0.201 0.000 0.996 95 V HN -0.221 nan 8.190 nan 0.000 0.425 96 V N 5.178 125.061 119.914 -0.051 0.000 2.407 96 V HA 0.439 4.558 4.120 -0.000 0.000 0.291 96 V C -0.394 175.703 176.094 0.005 0.000 1.018 96 V CA -0.524 61.765 62.300 -0.018 0.000 0.842 96 V CB 2.050 33.885 31.823 0.019 0.000 0.996 96 V HN 0.632 nan 8.190 nan 0.000 0.426 97 V N 5.321 125.246 119.914 0.018 0.000 2.311 97 V HA 0.379 4.499 4.120 -0.000 0.000 0.275 97 V C 0.193 176.342 176.094 0.091 0.000 1.022 97 V CA -0.796 61.539 62.300 0.058 0.000 0.830 97 V CB 1.313 33.194 31.823 0.095 0.000 1.012 97 V HN 0.791 nan 8.190 nan 0.000 0.452 98 N N 4.127 122.878 118.700 0.086 0.000 2.402 98 N HA 0.128 4.868 4.740 -0.000 0.000 0.252 98 N C 0.607 176.194 175.510 0.128 0.000 1.118 98 N CA 0.143 53.248 53.050 0.092 0.000 0.945 98 N CB 1.162 39.696 38.487 0.078 0.000 1.147 98 N HN 0.792 nan 8.380 nan 0.000 0.495 99 N N 1.341 120.125 118.700 0.141 0.000 2.266 99 N HA 0.072 4.812 4.740 -0.000 0.000 0.217 99 N C -0.046 175.529 175.510 0.110 0.000 1.211 99 N CA -0.280 52.874 53.050 0.174 0.000 0.881 99 N CB 0.410 39.049 38.487 0.253 0.000 1.153 99 N HN 0.438 nan 8.380 nan 0.000 0.489 100 A N 0.095 122.950 122.820 0.059 0.000 2.565 100 A HA 0.508 4.828 4.320 -0.000 0.000 0.237 100 A C 0.621 178.145 177.584 -0.100 0.000 1.053 100 A CA 0.855 52.892 52.037 -0.001 0.000 0.755 100 A CB -0.475 18.514 19.000 -0.017 0.000 0.980 100 A HN 0.442 nan 8.150 nan 0.000 0.506 101 G N 0.383 109.107 108.800 -0.127 0.000 2.579 101 G HA2 0.588 4.548 3.960 -0.000 0.000 0.292 101 G HA3 0.588 4.548 3.960 -0.000 0.000 0.292 101 G C -0.893 173.985 174.900 -0.036 0.000 1.484 101 G CA -0.084 44.804 45.100 -0.355 0.000 0.813 101 G HN 1.615 nan 8.290 nan 0.000 0.515 102 I N -2.170 118.446 120.570 0.078 0.000 3.174 102 I HA 0.886 5.055 4.170 -0.000 0.000 0.313 102 I C -1.723 174.614 176.117 0.367 0.000 1.155 102 I CA -1.456 59.979 61.300 0.225 0.000 0.977 102 I CB 2.264 40.329 38.000 0.108 0.000 1.248 102 I HN 0.421 nan 8.210 nan 0.000 0.453 103 L N 2.741 124.109 121.223 0.242 0.000 2.362 103 L HA 0.672 5.012 4.340 -0.000 0.000 0.271 103 L C -0.438 176.500 176.870 0.114 0.000 1.002 103 L CA -0.343 54.580 54.840 0.139 0.000 0.818 103 L CB 1.584 43.693 42.059 0.082 0.000 1.298 103 L HN 0.585 nan 8.230 nan 0.000 0.420 104 R N 1.779 122.330 120.500 0.084 0.000 2.627 104 R HA 0.244 4.584 4.340 -0.000 0.000 0.251 104 R C -1.275 175.069 176.300 0.074 0.000 1.524 104 R CA -0.790 55.355 56.100 0.075 0.000 1.606 104 R CB 0.400 30.747 30.300 0.078 0.000 1.396 104 R HN 0.523 nan 8.270 nan 0.000 0.724 105 D N 1.925 122.363 120.400 0.063 0.000 2.390 105 D HA 0.230 4.870 4.640 -0.000 0.000 0.249 105 D C 0.403 176.758 176.300 0.093 0.000 1.144 105 D CA 0.508 54.550 54.000 0.071 0.000 0.880 105 D CB 1.040 41.875 40.800 0.058 0.000 1.182 105 D HN -0.012 nan 8.370 nan 0.000 0.451 106 R N 0.474 121.037 120.500 0.106 0.000 2.663 106 R HA 0.275 4.615 4.340 -0.000 0.000 0.267 106 R C -0.678 175.683 176.300 0.102 0.000 1.038 106 R CA -0.754 55.409 56.100 0.105 0.000 0.886 106 R CB 1.250 31.600 30.300 0.083 0.000 1.249 106 R HN 0.490 nan 8.270 nan 0.000 0.463 107 S N 0.689 116.454 115.700 0.108 0.000 2.562 107 S HA 0.052 4.521 4.470 -0.000 0.000 0.281 107 S C 1.270 175.910 174.600 0.067 0.000 1.333 107 S CA -0.538 57.685 58.200 0.039 0.000 1.052 107 S CB 0.345 63.624 63.200 0.132 0.000 0.884 107 S HN 0.556 nan 8.310 nan 0.000 0.506 108 F N 3.414 123.298 119.950 -0.109 0.000 2.053 108 F HA -0.285 4.241 4.527 -0.000 0.000 0.295 108 F C 2.737 178.535 175.800 -0.003 0.000 1.102 108 F CA 2.396 60.373 58.000 -0.038 0.000 1.225 108 F CB -1.172 37.789 39.000 -0.065 0.000 0.961 108 F HN 0.714 nan 8.300 nan 0.000 0.495 109 S N -0.439 115.190 115.700 -0.120 0.000 2.419 109 S HA -0.158 4.312 4.470 -0.000 0.000 0.235 109 S C 1.864 176.368 174.600 -0.160 0.000 1.019 109 S CA 0.986 59.067 58.200 -0.197 0.000 0.982 109 S CB -0.310 62.868 63.200 -0.037 0.000 0.789 109 S HN 0.337 nan 8.310 nan 0.000 0.490 110 R N 0.550 121.004 120.500 -0.077 0.000 2.334 110 R HA 0.291 4.630 4.340 -0.000 0.000 0.220 110 R C -0.128 176.155 176.300 -0.029 0.000 0.917 110 R CA -0.021 56.058 56.100 -0.036 0.000 1.073 110 R CB -0.228 30.082 30.300 0.016 0.000 1.056 110 R HN 0.446 nan 8.270 nan 0.000 0.506 111 I N 2.837 123.367 120.570 -0.066 0.000 2.363 111 I HA -0.043 4.126 4.170 -0.000 0.000 0.292 111 I C 0.951 177.062 176.117 -0.010 0.000 1.075 111 I CA 0.029 61.334 61.300 0.007 0.000 1.333 111 I CB 0.685 38.729 38.000 0.074 0.000 1.415 111 I HN 0.045 nan 8.210 nan 0.000 0.502 112 S N 3.462 119.180 115.700 0.030 0.000 2.608 112 S HA 0.107 4.577 4.470 -0.000 0.000 0.261 112 S C 0.778 175.420 174.600 0.069 0.000 1.314 112 S CA -0.676 57.538 58.200 0.024 0.000 0.992 112 S CB 1.243 64.461 63.200 0.030 0.000 0.935 112 S HN 0.543 nan 8.310 nan 0.000 0.564 113 D N 0.536 120.964 120.400 0.046 0.000 2.149 113 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 113 D C 1.826 178.216 176.300 0.151 0.000 0.990 113 D CA 1.153 55.201 54.000 0.080 0.000 0.839 113 D CB -0.171 40.648 40.800 0.033 0.000 0.948 113 D HN 0.618 nan 8.370 nan 0.000 0.460 114 E N 0.637 120.899 120.200 0.105 0.000 2.072 114 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 114 E C 1.428 178.099 176.600 0.119 0.000 0.982 114 E CA 0.636 57.097 56.400 0.101 0.000 0.803 114 E CB -0.061 29.676 29.700 0.062 0.000 0.755 114 E HN 0.288 nan 8.360 nan 0.000 0.453 115 D N -0.251 120.222 120.400 0.122 0.000 2.182 115 D HA -0.191 4.449 4.640 -0.000 0.000 0.201 115 D C 1.633 178.029 176.300 0.161 0.000 0.986 115 D CA 0.582 54.655 54.000 0.122 0.000 0.847 115 D CB -0.328 40.542 40.800 0.117 0.000 0.942 115 D HN 0.376 nan 8.370 nan 0.000 0.467 116 W N 1.795 123.122 121.300 0.044 0.000 2.444 116 W HA -0.116 4.544 4.660 -0.000 0.000 0.308 116 W C 1.243 177.802 176.519 0.066 0.000 1.183 116 W CA 0.832 58.212 57.345 0.059 0.000 1.340 116 W CB -0.085 29.399 29.460 0.040 0.000 1.138 116 W HN -0.133 nan 8.180 nan 0.000 0.510 117 D N 0.865 121.433 120.400 0.278 0.000 2.123 117 D HA -0.213 4.427 4.640 -0.000 0.000 0.196 117 D C 2.103 178.439 176.300 0.060 0.000 0.992 117 D CA 1.682 55.787 54.000 0.175 0.000 0.833 117 D CB -0.702 40.205 40.800 0.177 0.000 0.954 117 D HN 0.205 nan 8.370 nan 0.000 0.455 118 I N 0.432 121.036 120.570 0.058 0.000 2.315 118 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 118 I C 1.776 177.915 176.117 0.036 0.000 1.117 118 I CA 0.703 62.029 61.300 0.043 0.000 1.404 118 I CB 0.180 38.208 38.000 0.046 0.000 1.071 118 I HN -0.074 nan 8.210 nan 0.000 0.419 119 I N 0.535 121.113 120.570 0.014 0.000 2.252 119 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 119 I C 2.497 178.630 176.117 0.027 0.000 1.102 119 I CA 1.302 62.643 61.300 0.068 0.000 1.385 119 I CB -1.385 36.601 38.000 -0.023 0.000 1.064 119 I HN 0.362 nan 8.210 nan 0.000 0.414 120 Q N 0.441 120.162 119.800 -0.132 0.000 2.119 120 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 120 Q C 2.357 178.364 176.000 0.011 0.000 0.972 120 Q CA 1.231 56.972 55.803 -0.103 0.000 0.847 120 Q CB -0.394 28.264 28.738 -0.133 0.000 0.903 120 Q HN 0.471 nan 8.270 nan 0.000 0.433 121 R N -0.243 120.272 120.500 0.025 0.000 2.073 121 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 121 R C 2.425 178.745 176.300 0.033 0.000 1.134 121 R CA 1.394 57.520 56.100 0.043 0.000 0.952 121 R CB -0.241 30.085 30.300 0.043 0.000 0.850 121 R HN 0.057 nan 8.270 nan 0.000 0.433 122 V N 0.067 119.983 119.914 0.004 0.000 2.283 122 V HA -0.228 3.892 4.120 -0.000 0.000 0.243 122 V C 2.167 178.204 176.094 -0.094 0.000 1.039 122 V CA 1.658 63.917 62.300 -0.068 0.000 1.016 122 V CB -0.627 31.104 31.823 -0.154 0.000 0.650 122 V HN 0.380 nan 8.190 nan 0.000 0.449 123 H N -0.878 118.197 119.070 0.008 0.000 2.261 123 H HA -0.071 4.485 4.556 -0.000 0.000 0.301 123 H C 2.122 177.447 175.328 -0.005 0.000 1.067 123 H CA 2.144 58.185 56.048 -0.011 0.000 1.297 123 H CB -0.180 29.541 29.762 -0.069 0.000 1.377 123 H HN 0.257 nan 8.280 nan 0.000 0.492 124 L N 0.729 122.026 121.223 0.124 0.000 2.062 124 L HA 0.026 4.366 4.340 -0.000 0.000 0.202 124 L C 2.692 179.633 176.870 0.119 0.000 1.079 124 L CA 1.345 56.233 54.840 0.081 0.000 0.755 124 L CB -0.642 41.433 42.059 0.027 0.000 0.913 124 L HN -0.035 nan 8.230 nan 0.000 0.445 125 R N -0.661 119.908 120.500 0.115 0.000 2.105 125 R HA -0.143 4.197 4.340 -0.000 0.000 0.239 125 R C 2.071 178.478 176.300 0.178 0.000 1.135 125 R CA 1.433 57.645 56.100 0.186 0.000 0.967 125 R CB -0.703 29.680 30.300 0.138 0.000 0.861 125 R HN 0.583 nan 8.270 nan 0.000 0.442 126 G N -0.645 108.214 108.800 0.098 0.000 2.433 126 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 126 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 126 G C 1.415 176.347 174.900 0.054 0.000 1.186 126 G CA 0.922 46.054 45.100 0.054 0.000 0.779 126 G HN 0.342 nan 8.290 nan 0.000 0.543 127 S N 0.405 116.153 115.700 0.080 0.000 2.382 127 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 127 S C 1.885 176.538 174.600 0.089 0.000 1.027 127 S CA 1.228 59.475 58.200 0.078 0.000 0.991 127 S CB -0.357 62.897 63.200 0.090 0.000 0.823 127 S HN 0.446 nan 8.310 nan 0.000 0.469 128 F N 2.782 122.732 119.950 -0.001 0.000 2.102 128 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 128 F C 2.375 178.171 175.800 -0.007 0.000 1.105 128 F CA 1.421 59.410 58.000 -0.018 0.000 1.239 128 F CB -0.662 38.323 39.000 -0.024 0.000 0.991 128 F HN 0.053 nan 8.300 nan 0.000 0.474 129 Q N 0.657 120.219 119.800 -0.397 0.000 2.002 129 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 129 Q C 2.581 178.414 176.000 -0.278 0.000 0.988 129 Q CA 2.109 57.646 55.803 -0.443 0.000 0.843 129 Q CB -1.218 27.429 28.738 -0.151 0.000 0.908 129 Q HN 0.430 nan 8.270 nan 0.000 0.420 130 V N 0.864 120.699 119.914 -0.130 0.000 2.287 130 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 130 V C 2.347 178.417 176.094 -0.042 0.000 1.053 130 V CA 2.266 64.529 62.300 -0.062 0.000 1.027 130 V CB -1.003 30.811 31.823 -0.016 0.000 0.646 130 V HN 0.410 nan 8.190 nan 0.000 0.447 131 T N -0.655 113.876 114.554 -0.039 0.000 2.821 131 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 131 T C 2.029 176.745 174.700 0.027 0.000 1.046 131 T CA 1.471 63.591 62.100 0.033 0.000 1.139 131 T CB -0.235 68.666 68.868 0.056 0.000 0.871 131 T HN 0.394 nan 8.240 nan 0.000 0.454 132 R N 0.963 121.364 120.500 -0.166 0.000 2.092 132 R HA 0.005 4.345 4.340 -0.000 0.000 0.231 132 R C 2.586 178.865 176.300 -0.036 0.000 1.119 132 R CA 1.288 57.275 56.100 -0.188 0.000 0.970 132 R CB -0.403 29.567 30.300 -0.550 0.000 0.864 132 R HN 0.362 nan 8.270 nan 0.000 0.440 133 A N 0.608 123.395 122.820 -0.055 0.000 1.933 133 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 133 A C 2.219 179.892 177.584 0.148 0.000 1.175 133 A CA 1.717 53.770 52.037 0.028 0.000 0.628 133 A CB -0.549 18.453 19.000 0.003 0.000 0.814 133 A HN 0.520 nan 8.150 nan 0.000 0.444 134 A N -2.048 120.865 122.820 0.156 0.000 2.123 134 A HA 0.035 4.355 4.320 -0.000 0.000 0.214 134 A C 1.859 179.582 177.584 0.233 0.000 1.152 134 A CA 0.533 52.698 52.037 0.212 0.000 0.728 134 A CB -0.708 18.365 19.000 0.121 0.000 0.814 134 A HN 0.788 nan 8.150 nan 0.000 0.464 135 W N 1.407 122.716 121.300 0.014 0.000 2.298 135 W HA -0.257 4.403 4.660 -0.000 0.000 0.328 135 W C 1.158 177.662 176.519 -0.025 0.000 1.259 135 W CA 2.315 59.656 57.345 -0.008 0.000 1.251 135 W CB -0.273 29.176 29.460 -0.018 0.000 1.161 135 W HN 0.404 nan 8.180 nan 0.000 0.466 136 D N -0.939 119.492 120.400 0.051 0.000 2.123 136 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 136 D C 1.128 177.304 176.300 -0.208 0.000 0.992 136 D CA 1.252 55.174 54.000 -0.129 0.000 0.833 136 D CB -0.792 39.921 40.800 -0.145 0.000 0.954 136 D HN 0.166 nan 8.370 nan 0.000 0.455 140 K N 2.133 122.460 120.400 -0.121 0.000 2.074 140 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 140 K C 1.989 178.561 176.600 -0.047 0.000 1.048 140 K CA 2.269 58.515 56.287 -0.068 0.000 0.926 140 K CB -0.086 32.385 32.500 -0.049 0.000 0.713 140 K HN 0.368 nan 8.250 nan 0.000 0.444 141 Q N 0.283 120.059 119.800 -0.039 0.000 2.425 141 Q HA 0.021 4.361 4.340 -0.000 0.000 0.204 141 Q C -0.204 175.786 176.000 -0.017 0.000 0.933 141 Q CA 0.137 55.930 55.803 -0.017 0.000 0.939 141 Q CB 0.099 28.842 28.738 0.008 0.000 1.044 141 Q HN 0.120 nan 8.270 nan 0.000 0.513 142 N N 0.109 118.775 118.700 -0.056 0.000 2.740 142 N HA -0.227 4.513 4.740 -0.000 0.000 0.248 142 N C -1.683 173.820 175.510 -0.013 0.000 1.062 142 N CA 1.223 54.235 53.050 -0.064 0.000 0.704 142 N CB -1.262 37.201 38.487 -0.040 0.000 0.968 142 N HN 0.559 nan 8.380 nan 0.000 0.547 143 Y N -0.776 119.414 120.300 -0.182 0.000 2.436 143 Y HA 0.548 5.098 4.550 -0.000 0.000 0.327 143 Y C -0.250 175.525 175.900 -0.208 0.000 1.138 143 Y CA -0.052 57.929 58.100 -0.198 0.000 1.042 143 Y CB 1.594 39.956 38.460 -0.162 0.000 1.302 143 Y HN 0.141 nan 8.280 nan 0.000 0.439 144 G N 5.259 113.466 108.800 -0.988 0.000 2.658 144 G HA2 0.561 4.521 3.960 -0.000 0.000 0.301 144 G HA3 0.561 4.521 3.960 -0.000 0.000 0.301 144 G C -2.374 172.145 174.900 -0.635 0.000 1.481 144 G CA -1.131 43.597 45.100 -0.619 0.000 0.931 144 G HN 0.421 nan 8.290 nan 0.000 0.573 145 R N 1.252 121.531 120.500 -0.368 0.000 2.532 145 R HA 0.594 4.934 4.340 -0.000 0.000 0.297 145 R C -0.944 175.317 176.300 -0.064 0.000 0.984 145 R CA -0.672 55.308 56.100 -0.200 0.000 0.884 145 R CB 2.018 32.234 30.300 -0.141 0.000 1.182 145 R HN 0.542 nan 8.270 nan 0.000 0.442 146 I N 3.869 124.440 120.570 0.003 0.000 2.608 146 I HA 0.495 4.665 4.170 -0.000 0.000 0.295 146 I C -0.054 176.094 176.117 0.052 0.000 1.049 146 I CA -0.901 60.426 61.300 0.045 0.000 1.063 146 I CB 1.987 40.049 38.000 0.103 0.000 1.248 146 I HN 0.257 nan 8.210 nan 0.000 0.424 150 A N 2.584 125.419 122.820 0.025 0.000 3.179 150 A HA 1.033 5.353 4.320 -0.000 0.000 0.213 150 A C 0.384 177.951 177.584 -0.027 0.000 1.752 150 A CA -0.113 51.897 52.037 -0.045 0.000 0.857 150 A CB 0.524 19.494 19.000 -0.049 0.000 1.798 150 A HN 1.687 nan 8.150 nan 0.000 0.606 151 S N -4.065 111.608 115.700 -0.044 0.000 2.595 151 S HA 0.545 5.014 4.470 -0.000 0.000 0.270 151 S C 0.364 174.985 174.600 0.035 0.000 1.145 151 S CA 0.224 58.448 58.200 0.041 0.000 0.825 151 S CB 0.827 64.081 63.200 0.091 0.000 1.107 151 S HN 1.988 nan 8.310 nan 0.000 0.461 152 A N 1.837 124.732 122.820 0.125 0.000 1.972 152 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 152 A C 2.329 180.017 177.584 0.174 0.000 1.169 152 A CA 2.294 54.440 52.037 0.181 0.000 0.635 152 A CB -1.524 17.672 19.000 0.325 0.000 0.810 152 A HN 1.776 nan 8.150 nan 0.000 0.446 153 S N -0.529 115.283 115.700 0.188 0.000 2.419 153 S HA 0.016 4.486 4.470 -0.000 0.000 0.233 153 S C 1.916 176.572 174.600 0.093 0.000 1.016 153 S CA 1.358 59.674 58.200 0.193 0.000 0.974 153 S CB -0.869 62.509 63.200 0.297 0.000 0.786 153 S HN 0.626 nan 8.310 nan 0.000 0.492 154 G N 1.695 110.491 108.800 -0.006 0.000 2.395 154 G HA2 0.087 4.047 3.960 -0.000 0.000 0.214 154 G HA3 0.087 4.047 3.960 -0.000 0.000 0.214 154 G C 1.404 176.234 174.900 -0.117 0.000 1.177 154 G CA 0.658 45.711 45.100 -0.079 0.000 0.794 154 G HN 0.549 nan 8.290 nan 0.000 0.532 155 I N -0.666 119.762 120.570 -0.238 0.000 2.179 155 I HA -0.141 4.029 4.170 -0.000 0.000 0.242 155 I C 2.138 177.963 176.117 -0.487 0.000 1.088 155 I CA 1.111 62.127 61.300 -0.473 0.000 1.357 155 I CB -0.102 37.401 38.000 -0.827 0.000 1.051 155 I HN 0.166 nan 8.210 nan 0.000 0.409 156 Y N 0.340 120.650 120.300 0.017 0.000 2.462 156 Y HA 0.450 5.000 4.550 -0.000 0.000 0.253 156 Y C 1.232 177.158 175.900 0.043 0.000 1.095 156 Y CA 0.088 58.205 58.100 0.027 0.000 1.283 156 Y CB -0.236 38.239 38.460 0.025 0.000 1.138 156 Y HN 0.153 nan 8.280 nan 0.000 0.522 157 G N 1.408 110.303 108.800 0.159 0.000 2.690 157 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.686 157 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.686 157 G C -1.198 173.796 174.900 0.157 0.000 1.277 157 G CA -0.437 44.739 45.100 0.127 0.000 0.799 157 G HN 0.438 nan 8.290 nan 0.000 0.613 158 N N -1.135 117.647 118.700 0.137 0.000 2.666 158 N HA 0.463 5.203 4.740 -0.000 0.000 0.260 158 N C -0.625 174.985 175.510 0.168 0.000 1.077 158 N CA -0.542 52.605 53.050 0.162 0.000 1.026 158 N CB 0.826 39.411 38.487 0.163 0.000 1.653 158 N HN 1.033 nan 8.380 nan 0.000 0.533 159 F N 3.780 123.772 119.950 0.069 0.000 2.604 159 F HA 0.259 4.786 4.527 -0.000 0.000 0.390 159 F C 1.749 177.595 175.800 0.077 0.000 1.053 159 F CA 2.334 60.376 58.000 0.069 0.000 1.256 159 F CB 0.157 39.190 39.000 0.055 0.000 0.996 159 F HN 0.800 nan 8.300 nan 0.000 0.564 160 G N 4.297 112.992 108.800 -0.175 0.000 2.162 160 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 160 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 160 G C 0.412 175.363 174.900 0.086 0.000 0.976 160 G CA 0.467 45.599 45.100 0.054 0.000 0.655 160 G HN 0.687 nan 8.290 nan 0.000 0.533 161 Q N -0.953 118.896 119.800 0.081 0.000 2.129 161 Q HA 0.601 4.941 4.340 -0.000 0.000 0.274 161 Q C 2.022 178.113 176.000 0.150 0.000 0.854 161 Q CA 0.303 56.179 55.803 0.122 0.000 1.123 161 Q CB 0.876 29.694 28.738 0.134 0.000 1.226 161 Q HN 0.578 nan 8.270 nan 0.000 0.454 162 A N 2.130 125.049 122.820 0.166 0.000 1.917 162 A HA -0.296 4.023 4.320 -0.000 0.000 0.219 162 A C 1.940 179.665 177.584 0.235 0.000 1.182 162 A CA 2.331 54.502 52.037 0.224 0.000 0.633 162 A CB -0.437 18.794 19.000 0.385 0.000 0.819 162 A HN 0.575 nan 8.150 nan 0.000 0.448 163 N N -1.324 117.486 118.700 0.184 0.000 2.106 163 N HA -0.207 4.532 4.740 -0.000 0.000 0.188 163 N C 1.681 177.046 175.510 -0.240 0.000 1.029 163 N CA 1.976 54.891 53.050 -0.226 0.000 0.848 163 N CB -0.976 37.432 38.487 -0.132 0.000 1.007 163 N HN 0.566 nan 8.380 nan 0.000 0.423 164 Y N 1.916 122.107 120.300 -0.183 0.000 2.163 164 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 164 Y C 2.794 178.580 175.900 -0.190 0.000 1.136 164 Y CA 2.270 60.240 58.100 -0.218 0.000 1.147 164 Y CB -0.516 37.868 38.460 -0.127 0.000 0.987 164 Y HN 0.267 nan 8.280 nan 0.000 0.509 165 S N 0.234 115.955 115.700 0.034 0.000 2.382 165 S HA -0.228 4.242 4.470 -0.000 0.000 0.228 165 S C 2.210 176.753 174.600 -0.095 0.000 1.027 165 S CA 1.109 59.290 58.200 -0.032 0.000 0.991 165 S CB -1.102 62.133 63.200 0.057 0.000 0.823 165 S HN 0.507 nan 8.310 nan 0.000 0.469 166 A N 2.037 124.812 122.820 -0.075 0.000 1.898 166 A HA 0.365 4.685 4.320 -0.000 0.000 0.216 166 A C 2.555 180.055 177.584 -0.141 0.000 1.181 166 A CA 1.681 53.688 52.037 -0.050 0.000 0.620 166 A CB -1.453 17.583 19.000 0.061 0.000 0.819 166 A HN 0.899 nan 8.150 nan 0.000 0.442 167 A N -0.365 122.293 122.820 -0.269 0.000 1.898 167 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 167 A C 2.085 179.515 177.584 -0.256 0.000 1.181 167 A CA 1.703 53.582 52.037 -0.264 0.000 0.620 167 A CB -0.304 18.498 19.000 -0.330 0.000 0.819 167 A HN 0.320 nan 8.150 nan 0.000 0.442 168 K N -0.105 120.067 120.400 -0.381 0.000 2.057 168 K HA 0.025 4.345 4.320 -0.000 0.000 0.206 168 K C 1.884 178.383 176.600 -0.168 0.000 1.050 168 K CA 0.859 56.949 56.287 -0.329 0.000 0.935 168 K CB -0.719 31.507 32.500 -0.457 0.000 0.715 168 K HN 0.485 nan 8.250 nan 0.000 0.439 169 L N 0.275 121.420 121.223 -0.129 0.000 2.156 169 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 169 L C 2.253 179.103 176.870 -0.035 0.000 1.095 169 L CA 1.261 56.063 54.840 -0.064 0.000 0.770 169 L CB -0.823 41.219 42.059 -0.028 0.000 0.914 169 L HN 0.273 nan 8.230 nan 0.000 0.439 170 G N 0.138 108.911 108.800 -0.045 0.000 2.440 170 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 170 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 170 G C 1.627 176.515 174.900 -0.020 0.000 1.154 170 G CA 0.497 45.583 45.100 -0.024 0.000 0.767 170 G HN 0.270 nan 8.290 nan 0.000 0.552 171 L N -0.427 120.778 121.223 -0.030 0.000 2.079 171 L HA -0.077 4.262 4.340 -0.000 0.000 0.210 171 L C 2.700 179.571 176.870 0.001 0.000 1.081 171 L CA 0.628 55.465 54.840 -0.007 0.000 0.752 171 L CB -0.316 41.738 42.059 -0.009 0.000 0.896 171 L HN 0.258 nan 8.230 nan 0.000 0.433 172 L N -0.083 121.134 121.223 -0.009 0.000 2.083 172 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 172 L C 2.324 179.206 176.870 0.020 0.000 1.083 172 L CA 2.088 56.930 54.840 0.002 0.000 0.752 172 L CB -1.062 40.992 42.059 -0.008 0.000 0.899 172 L HN 0.133 nan 8.230 nan 0.000 0.433 173 G N -0.383 108.428 108.800 0.019 0.000 2.418 173 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 173 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 173 G C 1.559 176.461 174.900 0.003 0.000 1.158 173 G CA 0.942 46.053 45.100 0.019 0.000 0.771 173 G HN 0.424 nan 8.290 nan 0.000 0.545 174 L N 1.631 122.852 121.223 -0.004 0.000 1.989 174 L HA 0.058 4.398 4.340 -0.000 0.000 0.211 174 L C 3.050 179.918 176.870 -0.003 0.000 1.071 174 L CA 2.484 57.317 54.840 -0.011 0.000 0.749 174 L CB -1.035 41.031 42.059 0.010 0.000 0.890 174 L HN 0.240 nan 8.230 nan 0.000 0.431 175 A N -0.246 122.584 122.820 0.017 0.000 1.917 175 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 175 A C 2.076 179.680 177.584 0.033 0.000 1.182 175 A CA 2.031 54.087 52.037 0.032 0.000 0.633 175 A CB -0.993 18.031 19.000 0.040 0.000 0.819 175 A HN 0.674 nan 8.150 nan 0.000 0.448 176 N N -0.290 118.427 118.700 0.029 0.000 2.094 176 N HA -0.124 4.615 4.740 -0.000 0.000 0.191 176 N C 1.711 177.237 175.510 0.027 0.000 1.023 176 N CA 2.061 55.132 53.050 0.034 0.000 0.857 176 N CB -0.856 37.656 38.487 0.042 0.000 1.013 176 N HN 0.539 nan 8.380 nan 0.000 0.426 177 T N 1.773 116.331 114.554 0.006 0.000 2.809 177 T HA 0.123 4.473 4.350 -0.000 0.000 0.260 177 T C 2.077 176.774 174.700 -0.004 0.000 1.039 177 T CA 0.248 62.343 62.100 -0.008 0.000 1.141 177 T CB -0.181 68.662 68.868 -0.041 0.000 0.869 177 T HN 0.109 nan 8.240 nan 0.000 0.437 178 L N 1.118 122.323 121.223 -0.031 0.000 2.137 178 L HA -0.138 4.202 4.340 -0.000 0.000 0.213 178 L C 2.582 179.562 176.870 0.183 0.000 1.085 178 L CA 1.039 55.873 54.840 -0.011 0.000 0.760 178 L CB -0.850 41.204 42.059 -0.007 0.000 0.893 178 L HN 0.177 nan 8.230 nan 0.000 0.434 179 V N 0.180 120.168 119.914 0.124 0.000 2.343 179 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 179 V C 2.299 178.468 176.094 0.125 0.000 1.051 179 V CA 1.797 64.172 62.300 0.126 0.000 1.036 179 V CB -0.186 31.680 31.823 0.072 0.000 0.654 179 V HN 0.315 nan 8.190 nan 0.000 0.451 180 I N -0.358 120.271 120.570 0.097 0.000 2.202 180 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 180 I C 2.453 178.645 176.117 0.125 0.000 1.091 180 I CA 1.572 62.924 61.300 0.086 0.000 1.368 180 I CB -0.365 37.667 38.000 0.055 0.000 1.058 180 I HN 0.348 nan 8.210 nan 0.000 0.410 181 E N 0.462 120.763 120.200 0.169 0.000 2.274 181 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 181 E C 2.138 178.978 176.600 0.400 0.000 0.996 181 E CA 0.956 57.512 56.400 0.260 0.000 0.840 181 E CB -0.079 29.762 29.700 0.235 0.000 0.772 181 E HN 0.582 nan 8.360 nan 0.000 0.491 182 G N 1.608 110.665 108.800 0.428 0.000 2.719 182 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.211 182 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.211 182 G C 1.518 176.459 174.900 0.068 0.000 1.140 182 G CA 0.113 45.346 45.100 0.222 0.000 0.790 182 G HN 0.142 nan 8.290 nan 0.000 0.529 183 R N 0.789 121.357 120.500 0.113 0.000 2.133 183 R HA -0.036 4.304 4.340 -0.000 0.000 0.247 183 R C 2.050 178.378 176.300 0.046 0.000 1.151 183 R CA 1.636 57.790 56.100 0.090 0.000 0.971 183 R CB -0.427 29.921 30.300 0.080 0.000 0.866 183 R HN 0.189 nan 8.270 nan 0.000 0.447 184 K N 0.239 120.658 120.400 0.033 0.000 2.283 184 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 184 K C 0.339 176.925 176.600 -0.023 0.000 1.048 184 K CA 1.317 57.611 56.287 0.012 0.000 0.948 184 K CB 0.077 32.589 32.500 0.019 0.000 0.742 184 K HN 0.331 nan 8.250 nan 0.000 0.458 185 N N 0.843 119.505 118.700 -0.064 0.000 2.273 185 N HA 0.069 4.809 4.740 -0.000 0.000 0.231 185 N C -0.998 174.417 175.510 -0.158 0.000 1.134 185 N CA -0.107 52.872 53.050 -0.118 0.000 0.856 185 N CB 0.664 39.039 38.487 -0.186 0.000 1.068 185 N HN 0.048 nan 8.380 nan 0.000 0.510 186 N N 0.339 118.961 118.700 -0.129 0.000 2.747 186 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 186 N C -0.989 174.249 175.510 -0.453 0.000 1.107 186 N CA 0.759 53.673 53.050 -0.227 0.000 0.707 186 N CB -1.304 37.078 38.487 -0.176 0.000 1.054 186 N HN 0.420 nan 8.380 nan 0.000 0.555 187 I N 1.634 122.016 120.570 -0.313 0.000 2.307 187 I HA 0.155 4.325 4.170 -0.000 0.000 0.289 187 I C 0.217 176.296 176.117 -0.063 0.000 1.021 187 I CA -0.474 60.622 61.300 -0.340 0.000 1.224 187 I CB 0.735 38.486 38.000 -0.414 0.000 1.376 187 I HN -0.037 nan 8.210 nan 0.000 0.470 188 H N 4.398 123.371 119.070 -0.163 0.000 2.479 188 H HA 0.450 5.006 4.556 -0.000 0.000 0.335 188 H C -0.742 174.572 175.328 -0.023 0.000 1.142 188 H CA -1.174 54.824 56.048 -0.082 0.000 1.234 188 H CB 1.995 31.684 29.762 -0.122 0.000 1.503 188 H HN 0.523 nan 8.280 nan 0.000 0.510 189 C N 4.259 123.650 119.300 0.151 0.000 2.481 189 C HA 0.504 4.964 4.460 -0.000 0.000 0.324 189 C C -0.974 174.070 174.990 0.089 0.000 1.170 189 C CA -0.468 58.621 59.018 0.118 0.000 1.361 189 C CB -0.057 27.767 27.740 0.139 0.000 1.977 189 C HN 0.820 nan 8.230 nan 0.000 0.459 190 N N 2.555 121.307 118.700 0.087 0.000 2.321 190 N HA 0.611 5.351 4.740 -0.000 0.000 0.290 190 N C -1.244 174.331 175.510 0.109 0.000 1.212 190 N CA -0.291 52.827 53.050 0.113 0.000 0.767 190 N CB 2.602 41.175 38.487 0.143 0.000 1.494 190 N HN 0.655 nan 8.380 nan 0.000 0.479 191 T N 1.077 115.709 114.554 0.129 0.000 2.861 191 T HA 0.624 4.974 4.350 -0.000 0.000 0.287 191 T C 0.073 174.862 174.700 0.148 0.000 1.003 191 T CA -0.576 61.583 62.100 0.097 0.000 0.977 191 T CB 1.140 70.030 68.868 0.036 0.000 0.996 191 T HN 0.454 nan 8.240 nan 0.000 0.448 192 I N -0.660 119.985 120.570 0.125 0.000 2.846 192 I HA 0.970 5.140 4.170 -0.000 0.000 0.307 192 I C -0.616 175.569 176.117 0.113 0.000 1.053 192 I CA -1.551 59.839 61.300 0.151 0.000 1.050 192 I CB 2.049 40.134 38.000 0.141 0.000 1.239 192 I HN 0.649 nan 8.210 nan 0.000 0.439 193 A N 5.116 128.013 122.820 0.128 0.000 2.586 193 A HA 0.700 5.020 4.320 -0.000 0.000 0.320 193 A C -2.748 174.935 177.584 0.166 0.000 1.281 193 A CA -1.393 50.715 52.037 0.119 0.000 0.775 193 A CB 0.065 19.119 19.000 0.089 0.000 1.122 193 A HN 0.620 nan 8.150 nan 0.000 0.470 194 P HA 0.461 nan 4.420 nan 0.000 0.281 194 P C -0.900 176.504 177.300 0.174 0.000 1.264 194 P CA -0.403 62.807 63.100 0.184 0.000 0.824 194 P CB 1.738 33.554 31.700 0.193 0.000 1.092 209 L N 1.307 122.532 121.223 0.003 0.000 2.162 209 L HA 0.297 4.637 4.340 -0.000 0.000 0.205 209 L C 1.856 178.735 176.870 0.016 0.000 1.086 209 L CA 1.131 55.978 54.840 0.012 0.000 0.778 209 L CB 0.083 42.146 42.059 0.006 0.000 0.928 209 L HN 0.152 nan 8.230 nan 0.000 0.446 210 V N -0.218 119.696 119.914 0.001 0.000 2.594 210 V HA -0.256 3.863 4.120 -0.000 0.000 0.253 210 V C 2.310 178.400 176.094 -0.008 0.000 1.069 210 V CA 1.894 64.190 62.300 -0.007 0.000 1.082 210 V CB -0.722 31.086 31.823 -0.026 0.000 0.680 210 V HN 0.507 nan 8.190 nan 0.000 0.469 211 E N 0.395 120.593 120.200 -0.004 0.000 2.158 211 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 211 E C 2.220 178.826 176.600 0.010 0.000 0.982 211 E CA 1.026 57.421 56.400 -0.008 0.000 0.823 211 E CB -0.206 29.490 29.700 -0.006 0.000 0.766 211 E HN 0.598 nan 8.360 nan 0.000 0.468 212 A N 0.900 123.745 122.820 0.041 0.000 2.123 212 A HA 0.047 4.366 4.320 -0.000 0.000 0.214 212 A C 1.344 179.036 177.584 0.180 0.000 1.152 212 A CA 0.265 52.361 52.037 0.097 0.000 0.728 212 A CB -0.003 19.047 19.000 0.082 0.000 0.814 212 A HN 0.089 nan 8.150 nan 0.000 0.464 213 L N 1.377 122.670 121.223 0.117 0.000 2.783 213 L HA 0.160 4.500 4.340 -0.000 0.000 0.235 213 L C -0.481 176.415 176.870 0.044 0.000 1.260 213 L CA -0.386 54.554 54.840 0.168 0.000 1.184 213 L CB -0.018 42.111 42.059 0.117 0.000 1.472 213 L HN 0.216 nan 8.230 nan 0.000 0.426 214 K N 2.369 122.673 120.400 -0.160 0.000 2.484 214 K HA 0.019 4.339 4.320 -0.000 0.000 0.280 214 K C -1.190 175.189 176.600 -0.369 0.000 1.013 214 K CA -1.106 54.918 56.287 -0.439 0.000 1.029 214 K CB 0.595 32.581 32.500 -0.857 0.000 0.902 214 K HN 0.106 nan 8.250 nan 0.000 0.481 215 P HA -0.222 nan 4.420 nan 0.000 0.221 215 P C 0.312 177.532 177.300 -0.134 0.000 1.145 215 P CA 1.307 64.322 63.100 -0.142 0.000 0.795 215 P CB 0.226 31.826 31.700 -0.167 0.000 0.775 216 E N -1.278 118.779 120.200 -0.237 0.000 2.516 216 E HA -0.140 4.210 4.350 -0.000 0.000 0.199 216 E C 1.043 177.629 176.600 -0.023 0.000 1.069 216 E CA 0.699 57.010 56.400 -0.149 0.000 0.876 216 E CB -0.897 28.700 29.700 -0.173 0.000 0.843 216 E HN 0.358 nan 8.360 nan 0.000 0.530 217 Y N 0.625 120.946 120.300 0.035 0.000 2.523 217 Y HA 0.040 4.590 4.550 -0.000 0.000 0.279 217 Y C 2.258 178.196 175.900 0.063 0.000 1.139 217 Y CA 0.173 58.301 58.100 0.046 0.000 1.296 217 Y CB -0.014 38.479 38.460 0.056 0.000 1.045 217 Y HN 0.116 nan 8.280 nan 0.000 0.538 218 V N -2.631 117.410 119.914 0.212 0.000 3.212 218 V HA 0.314 4.434 4.120 -0.000 0.000 0.244 218 V C 2.164 178.371 176.094 0.189 0.000 1.151 218 V CA 0.940 63.359 62.300 0.198 0.000 1.119 218 V CB -0.459 31.503 31.823 0.232 0.000 0.838 218 V HN 0.052 nan 8.190 nan 0.000 0.470 219 A N 1.968 124.927 122.820 0.232 0.000 1.903 219 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 219 A C 0.728 178.309 177.584 -0.005 0.000 1.191 219 A CA 2.510 54.669 52.037 0.203 0.000 0.638 219 A CB -2.201 16.887 19.000 0.147 0.000 0.823 219 A HN 0.658 nan 8.150 nan 0.000 0.451 220 P HA -0.135 nan 4.420 nan 0.000 0.218 220 P C 1.612 178.922 177.300 0.017 0.000 1.148 220 P CA 1.040 64.140 63.100 0.000 0.000 0.822 220 P CB -0.161 31.550 31.700 0.018 0.000 0.784 221 L N -0.173 121.054 121.223 0.005 0.000 2.056 221 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 221 L C 2.374 179.223 176.870 -0.035 0.000 1.078 221 L CA 1.614 56.448 54.840 -0.010 0.000 0.749 221 L CB -1.200 40.817 42.059 -0.070 0.000 0.901 221 L HN -0.247 nan 8.230 nan 0.000 0.433 222 V N -0.579 119.261 119.914 -0.123 0.000 2.407 222 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 222 V C 2.515 178.539 176.094 -0.116 0.000 1.055 222 V CA 1.546 63.714 62.300 -0.219 0.000 1.049 222 V CB -0.541 30.927 31.823 -0.592 0.000 0.662 222 V HN 0.356 nan 8.190 nan 0.000 0.455 223 L N -0.888 120.237 121.223 -0.164 0.000 2.056 223 L HA -0.154 4.185 4.340 -0.000 0.000 0.207 223 L C 2.156 179.288 176.870 0.436 0.000 1.078 223 L CA 2.023 56.855 54.840 -0.013 0.000 0.749 223 L CB -0.879 41.113 42.059 -0.112 0.000 0.901 223 L HN 0.551 nan 8.230 nan 0.000 0.433 224 W N -0.056 121.296 121.300 0.087 0.000 2.354 224 W HA -0.224 4.436 4.660 -0.000 0.000 0.315 224 W C 1.969 178.557 176.519 0.115 0.000 1.206 224 W CA 1.044 58.435 57.345 0.075 0.000 1.290 224 W CB -0.116 29.314 29.460 -0.050 0.000 1.152 224 W HN 0.076 nan 8.180 nan 0.000 0.489 225 L N 0.653 121.766 121.223 -0.185 0.000 2.353 225 L HA -0.216 4.124 4.340 -0.000 0.000 0.220 225 L C 1.845 178.654 176.870 -0.102 0.000 1.133 225 L CA 0.767 55.421 54.840 -0.309 0.000 0.798 225 L CB -0.555 41.386 42.059 -0.197 0.000 0.922 225 L HN 0.060 nan 8.230 nan 0.000 0.445 226 C N -1.905 117.462 119.300 0.113 0.000 2.884 226 C HA 0.165 4.625 4.460 -0.000 0.000 0.287 226 C C 1.036 176.272 174.990 0.410 0.000 1.310 226 C CA -0.671 58.495 59.018 0.247 0.000 1.725 226 C CB -1.280 26.688 27.740 0.381 0.000 2.060 226 C HN 0.315 nan 8.230 nan 0.000 0.618 227 H N 1.762 120.941 119.070 0.182 0.000 2.482 227 H HA 0.105 4.660 4.556 -0.000 0.000 0.344 227 H C 1.123 176.448 175.328 -0.005 0.000 1.151 227 H CA 0.445 56.520 56.048 0.046 0.000 1.300 227 H CB 1.029 30.787 29.762 -0.006 0.000 1.494 227 H HN 0.506 nan 8.280 nan 0.000 0.542 228 E N 1.274 121.142 120.200 -0.553 0.000 2.268 228 E HA -0.156 4.193 4.350 -0.000 0.000 0.195 228 E C 1.361 177.945 176.600 -0.027 0.000 0.995 228 E CA 1.270 57.578 56.400 -0.154 0.000 0.836 228 E CB 0.060 29.593 29.700 -0.277 0.000 0.763 228 E HN 0.501 nan 8.360 nan 0.000 0.491 229 S N 0.140 115.938 115.700 0.163 0.000 2.527 229 S HA -0.009 4.460 4.470 -0.000 0.000 0.222 229 S C 1.063 175.742 174.600 0.132 0.000 0.985 229 S CA -0.023 58.343 58.200 0.277 0.000 0.921 229 S CB -0.354 63.129 63.200 0.471 0.000 0.772 229 S HN 0.415 nan 8.310 nan 0.000 0.529 230 C N 2.389 121.601 119.300 -0.147 0.000 2.585 230 C HA 0.402 4.862 4.460 -0.000 0.000 0.406 230 C C 1.307 176.206 174.990 -0.151 0.000 1.312 230 C CA -0.294 58.385 59.018 -0.565 0.000 1.924 230 C CB -0.193 26.865 27.740 -1.137 0.000 2.578 230 C HN 0.653 nan 8.230 nan 0.000 0.580 231 E N 1.235 121.362 120.200 -0.121 0.000 2.481 231 E HA 0.032 4.382 4.350 -0.000 0.000 0.198 231 E C 0.107 176.521 176.600 -0.309 0.000 1.027 231 E CA -0.027 56.315 56.400 -0.096 0.000 0.900 231 E CB 0.273 29.969 29.700 -0.007 0.000 0.993 231 E HN 0.730 nan 8.360 nan 0.000 0.482 232 E N 1.907 121.947 120.200 -0.267 0.000 2.417 232 E HA 0.001 4.351 4.350 -0.000 0.000 0.261 232 E C -0.760 175.644 176.600 -0.326 0.000 1.000 232 E CA 0.236 56.517 56.400 -0.197 0.000 0.919 232 E CB 0.250 29.899 29.700 -0.084 0.000 0.955 232 E HN -0.070 nan 8.360 nan 0.000 0.455 233 N N 2.793 121.350 118.700 -0.239 0.000 2.454 233 N HA 0.420 5.160 4.740 -0.000 0.000 0.291 233 N C -0.449 175.026 175.510 -0.059 0.000 1.079 233 N CA 0.337 53.262 53.050 -0.208 0.000 0.893 233 N CB 1.626 39.923 38.487 -0.316 0.000 1.512 233 N HN 0.594 nan 8.380 nan 0.000 0.497 234 G N 1.373 110.171 108.800 -0.003 0.000 2.132 234 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.234 234 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.234 234 G C 0.421 175.307 174.900 -0.023 0.000 0.989 234 G CA 0.002 45.105 45.100 0.005 0.000 0.676 234 G HN 0.863 nan 8.290 nan 0.000 0.522 235 G N -0.797 108.009 108.800 0.010 0.000 2.476 235 G HA2 0.605 4.564 3.960 -0.000 0.000 0.269 235 G HA3 0.605 4.564 3.960 -0.000 0.000 0.269 235 G C -0.243 174.497 174.900 -0.268 0.000 1.195 235 G CA -0.542 44.465 45.100 -0.155 0.000 0.843 235 G HN 0.854 nan 8.290 nan 0.000 0.545 236 L N 1.281 122.126 121.223 -0.630 0.000 2.349 236 L HA 0.649 4.988 4.340 -0.000 0.000 0.278 236 L C -1.407 175.031 176.870 -0.721 0.000 0.996 236 L CA -0.805 53.774 54.840 -0.436 0.000 0.825 236 L CB 1.057 42.918 42.059 -0.331 0.000 1.243 236 L HN 0.411 nan 8.230 nan 0.000 0.412 237 F N 2.474 122.394 119.950 -0.051 0.000 2.529 237 F HA 0.428 4.954 4.527 -0.000 0.000 0.320 237 F C 0.107 175.898 175.800 -0.014 0.000 1.118 237 F CA -0.695 57.272 58.000 -0.054 0.000 0.915 237 F CB 1.938 40.902 39.000 -0.060 0.000 1.161 237 F HN 0.347 nan 8.300 nan 0.000 0.445 238 E N 2.789 123.089 120.200 0.166 0.000 2.197 238 E HA 0.605 4.955 4.350 -0.000 0.000 0.281 238 E C -1.168 175.559 176.600 0.212 0.000 0.995 238 E CA -0.658 55.883 56.400 0.236 0.000 0.808 238 E CB 2.144 32.075 29.700 0.385 0.000 1.093 238 E HN 0.378 nan 8.360 nan 0.000 0.394 239 V N 0.375 120.435 119.914 0.242 0.000 2.709 239 V HA 0.917 5.037 4.120 -0.000 0.000 0.308 239 V C 0.102 176.361 176.094 0.276 0.000 1.062 239 V CA -0.899 61.531 62.300 0.217 0.000 0.901 239 V CB 1.856 33.767 31.823 0.146 0.000 1.003 239 V HN 0.823 nan 8.190 nan 0.000 0.425 240 G N 1.466 110.451 108.800 0.309 0.000 2.429 240 G HA2 0.638 4.598 3.960 -0.000 0.000 0.300 240 G HA3 0.638 4.598 3.960 -0.000 0.000 0.300 240 G C 0.128 175.173 174.900 0.241 0.000 1.598 240 G CA 0.117 45.381 45.100 0.274 0.000 0.863 240 G HN 2.058 nan 8.290 nan 0.000 0.614 241 A N -0.736 122.214 122.820 0.217 0.000 3.420 241 A HA 0.294 4.614 4.320 -0.000 0.000 0.269 241 A C 2.502 179.903 177.584 -0.304 0.000 1.122 241 A CA 2.756 54.796 52.037 0.004 0.000 1.023 241 A CB -1.387 17.629 19.000 0.026 0.000 1.099 241 A HN 3.143 nan 8.150 nan 0.000 0.860 242 G N -4.226 104.490 108.800 -0.140 0.000 2.205 242 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.180 242 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.180 242 G C -0.109 174.830 174.900 0.065 0.000 1.004 242 G CA 0.482 45.491 45.100 -0.152 0.000 0.670 242 G HN 2.081 nan 8.290 nan 0.000 0.496 243 W N 0.840 122.107 121.300 -0.055 0.000 2.639 243 W HA 0.796 5.456 4.660 -0.000 0.000 0.347 243 W C -0.589 175.947 176.519 0.028 0.000 1.067 243 W CA -1.139 56.197 57.345 -0.015 0.000 1.218 243 W CB 0.936 30.389 29.460 -0.011 0.000 1.393 243 W HN 0.112 nan 8.180 nan 0.000 0.557 244 I N 4.502 124.501 120.570 -0.952 0.000 2.656 244 I HA 0.674 4.844 4.170 -0.000 0.000 0.292 244 I C 0.155 175.335 176.117 -1.561 0.000 1.144 244 I CA -0.974 59.759 61.300 -0.945 0.000 1.038 244 I CB 1.980 39.732 38.000 -0.413 0.000 1.244 244 I HN 0.629 nan 8.210 nan 0.000 0.420 245 G N 3.596 111.636 108.800 -1.266 0.000 2.642 245 G HA2 0.632 4.592 3.960 -0.000 0.000 0.293 245 G HA3 0.632 4.592 3.960 -0.000 0.000 0.293 245 G C -1.927 172.886 174.900 -0.145 0.000 1.341 245 G CA -0.595 44.085 45.100 -0.700 0.000 0.916 245 G HN 0.515 nan 8.290 nan 0.000 0.474 246 K N 0.230 120.584 120.400 -0.078 0.000 2.316 246 K HA 0.692 5.011 4.320 -0.000 0.000 0.251 246 K C -1.328 175.154 176.600 -0.195 0.000 0.934 246 K CA -0.704 55.449 56.287 -0.223 0.000 0.802 246 K CB 1.694 34.066 32.500 -0.215 0.000 1.171 246 K HN 0.245 nan 8.250 nan 0.000 0.426 247 L N 3.712 124.755 121.223 -0.299 0.000 2.342 247 L HA 0.636 4.976 4.340 -0.000 0.000 0.271 247 L C -0.337 176.349 176.870 -0.307 0.000 1.008 247 L CA -0.456 54.230 54.840 -0.257 0.000 0.818 247 L CB 1.769 43.664 42.059 -0.272 0.000 1.296 247 L HN 0.739 nan 8.230 nan 0.000 0.427 248 R N 0.412 120.748 120.500 -0.274 0.000 2.734 248 R HA 0.507 4.847 4.340 -0.000 0.000 0.271 248 R C -1.993 174.183 176.300 -0.208 0.000 1.021 248 R CA -0.960 55.000 56.100 -0.233 0.000 0.893 248 R CB 0.831 31.073 30.300 -0.097 0.000 1.244 248 R HN 0.416 nan 8.270 nan 0.000 0.464 249 W N 1.427 122.710 121.300 -0.028 0.000 2.313 249 W HA 0.298 4.958 4.660 -0.000 0.000 0.328 249 W C 0.167 176.699 176.519 0.021 0.000 1.197 249 W CA -0.014 57.329 57.345 -0.003 0.000 1.235 249 W CB 1.258 30.721 29.460 0.004 0.000 1.158 249 W HN 0.642 nan 8.180 nan 0.000 0.578 250 E N 1.821 122.243 120.200 0.371 0.000 2.343 250 E HA 0.692 5.041 4.350 -0.000 0.000 0.270 250 E C -1.261 175.562 176.600 0.372 0.000 0.895 250 E CA -1.345 55.224 56.400 0.282 0.000 0.767 250 E CB 2.447 32.272 29.700 0.207 0.000 1.248 250 E HN 0.458 nan 8.360 nan 0.000 0.440 251 R N 1.041 121.701 120.500 0.267 0.000 2.628 251 R HA 0.301 4.641 4.340 -0.000 0.000 0.288 251 R C -0.789 175.511 176.300 0.001 0.000 0.980 251 R CA -0.476 55.718 56.100 0.156 0.000 0.891 251 R CB 2.036 32.361 30.300 0.041 0.000 1.188 251 R HN 0.863 nan 8.270 nan 0.000 0.450 252 T N 0.952 115.330 114.554 -0.292 0.000 2.898 252 T HA 0.140 4.490 4.350 -0.000 0.000 0.301 252 T C 1.689 176.261 174.700 -0.214 0.000 1.049 252 T CA -0.613 61.241 62.100 -0.410 0.000 1.095 252 T CB 0.624 69.053 68.868 -0.732 0.000 0.976 252 T HN 0.566 nan 8.240 nan 0.000 0.539 253 L N 1.900 123.028 121.223 -0.160 0.000 2.265 253 L HA 0.148 4.488 4.340 -0.000 0.000 0.215 253 L C 2.006 178.805 176.870 -0.119 0.000 1.117 253 L CA 0.910 55.688 54.840 -0.103 0.000 0.782 253 L CB -1.720 40.294 42.059 -0.073 0.000 0.914 253 L HN 1.242 nan 8.230 nan 0.000 0.441 254 G N -0.172 108.524 108.800 -0.175 0.000 2.601 254 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.252 254 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.252 254 G C -0.412 174.420 174.900 -0.113 0.000 1.294 254 G CA -0.222 44.779 45.100 -0.167 0.000 0.912 254 G HN 0.707 nan 8.290 nan 0.000 0.574 255 A N -1.323 121.447 122.820 -0.084 0.000 2.520 255 A HA 0.726 5.045 4.320 -0.000 0.000 0.298 255 A C -0.408 177.160 177.584 -0.025 0.000 1.051 255 A CA -0.335 51.673 52.037 -0.049 0.000 0.690 255 A CB 1.232 20.208 19.000 -0.040 0.000 1.281 255 A HN 1.270 nan 8.150 nan 0.000 0.402 256 I N 2.705 123.264 120.570 -0.018 0.000 2.312 256 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 256 I C 0.825 176.942 176.117 -0.001 0.000 1.031 256 I CA -0.252 61.043 61.300 -0.009 0.000 1.293 256 I CB 1.618 39.611 38.000 -0.012 0.000 1.403 256 I HN 0.546 nan 8.210 nan 0.000 0.484 257 V N 3.100 123.018 119.914 0.008 0.000 3.085 257 V HA 0.405 4.525 4.120 -0.000 0.000 0.345 257 V C 0.284 176.384 176.094 0.011 0.000 1.397 257 V CA -0.388 61.922 62.300 0.016 0.000 1.165 257 V CB -0.285 31.559 31.823 0.035 0.000 1.153 257 V HN 0.792 nan 8.190 nan 0.000 0.495 258 R N 1.177 121.679 120.500 0.004 0.000 2.750 258 R HA 0.682 5.022 4.340 -0.000 0.000 0.281 258 R C -0.949 175.348 176.300 -0.005 0.000 0.972 258 R CA -0.657 55.443 56.100 -0.000 0.000 0.912 258 R CB 2.013 32.313 30.300 -0.000 0.000 1.187 258 R HN 0.388 nan 8.270 nan 0.000 0.464 259 K N 2.902 123.298 120.400 -0.007 0.000 2.318 259 K HA 0.354 4.674 4.320 -0.000 0.000 0.249 259 K C -0.695 175.897 176.600 -0.012 0.000 0.942 259 K CA -1.085 55.196 56.287 -0.011 0.000 0.808 259 K CB 2.091 34.585 32.500 -0.010 0.000 1.189 259 K HN 0.637 nan 8.250 nan 0.000 0.428 260 R N 1.460 121.949 120.500 -0.017 0.000 2.640 260 R HA 0.011 4.351 4.340 -0.000 0.000 0.270 260 R C -0.343 175.950 176.300 -0.013 0.000 1.024 260 R CA 0.551 56.641 56.100 -0.017 0.000 1.085 260 R CB -0.254 30.032 30.300 -0.023 0.000 0.963 260 R HN 0.891 nan 8.270 nan 0.000 0.426 261 N N -0.259 118.435 118.700 -0.011 0.000 2.955 261 N HA -0.243 4.497 4.740 -0.000 0.000 0.230 261 N C -1.034 174.471 175.510 -0.007 0.000 0.891 261 N CA 1.482 54.527 53.050 -0.009 0.000 1.002 261 N CB -0.591 37.890 38.487 -0.009 0.000 1.063 261 N HN 0.739 nan 8.380 nan 0.000 0.601 262 Q N 1.044 120.840 119.800 -0.007 0.000 2.333 262 Q HA 0.399 4.739 4.340 -0.000 0.000 0.268 262 Q C -2.147 173.850 176.000 -0.005 0.000 1.007 262 Q CA -1.632 54.168 55.803 -0.006 0.000 0.810 262 Q CB 1.771 30.506 28.738 -0.006 0.000 1.264 262 Q HN 0.122 nan 8.270 nan 0.000 0.452 266 P HA 0.056 nan 4.420 nan 0.000 0.226 266 P C 0.830 178.107 177.300 -0.039 0.000 1.153 266 P CA 0.955 64.032 63.100 -0.038 0.000 0.777 266 P CB 0.196 31.864 31.700 -0.052 0.000 0.794 267 E N 0.638 120.823 120.200 -0.025 0.000 2.152 267 E HA -0.039 4.311 4.350 -0.000 0.000 0.192 267 E C 2.264 178.863 176.600 -0.000 0.000 0.983 267 E CA 1.318 57.706 56.400 -0.019 0.000 0.818 267 E CB -1.029 28.663 29.700 -0.013 0.000 0.758 267 E HN 0.220 nan 8.360 nan 0.000 0.467 268 A N 0.394 123.219 122.820 0.008 0.000 1.969 268 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 268 A C 2.386 180.000 177.584 0.051 0.000 1.169 268 A CA 1.048 53.099 52.037 0.024 0.000 0.635 268 A CB -0.520 18.491 19.000 0.019 0.000 0.810 268 A HN 0.148 nan 8.150 nan 0.000 0.445 269 V N 0.241 120.184 119.914 0.048 0.000 2.307 269 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 269 V C 2.668 178.843 176.094 0.135 0.000 1.045 269 V CA 2.266 64.628 62.300 0.104 0.000 1.024 269 V CB -0.782 31.069 31.823 0.046 0.000 0.651 269 V HN 0.707 nan 8.190 nan 0.000 0.449 270 R N 0.337 120.842 120.500 0.009 0.000 2.073 270 R HA -0.199 4.140 4.340 -0.000 0.000 0.234 270 R C 1.865 178.223 176.300 0.097 0.000 1.134 270 R CA 2.194 58.285 56.100 -0.014 0.000 0.952 270 R CB -0.455 29.800 30.300 -0.074 0.000 0.850 270 R HN 0.478 nan 8.270 nan 0.000 0.433 271 D N -0.009 120.433 120.400 0.070 0.000 2.350 271 D HA -0.087 4.553 4.640 -0.000 0.000 0.216 271 D C 0.448 176.806 176.300 0.096 0.000 0.968 271 D CA 0.989 55.031 54.000 0.071 0.000 0.894 271 D CB -0.133 40.691 40.800 0.041 0.000 0.909 271 D HN 0.372 nan 8.370 nan 0.000 0.520 272 N N -0.887 117.895 118.700 0.137 0.000 2.187 272 N HA 0.043 4.783 4.740 -0.000 0.000 0.212 272 N C 1.096 176.701 175.510 0.159 0.000 1.152 272 N CA -0.391 52.728 53.050 0.115 0.000 0.872 272 N CB 0.325 38.860 38.487 0.080 0.000 1.025 272 N HN 0.183 nan 8.380 nan 0.000 0.514 273 W N 0.776 122.066 121.300 -0.016 0.000 2.305 273 W HA -0.259 4.401 4.660 -0.000 0.000 0.308 273 W C 1.097 177.606 176.519 -0.016 0.000 1.226 273 W CA 1.159 58.495 57.345 -0.015 0.000 1.253 273 W CB 0.031 29.487 29.460 -0.006 0.000 1.146 273 W HN -0.074 nan 8.180 nan 0.000 0.507 274 V N 0.816 120.749 119.914 0.033 0.000 2.295 274 V HA -0.344 3.776 4.120 -0.000 0.000 0.246 274 V C 2.376 178.385 176.094 -0.143 0.000 1.049 274 V CA 2.448 64.709 62.300 -0.065 0.000 1.024 274 V CB -0.969 30.860 31.823 0.010 0.000 0.648 274 V HN 0.125 nan 8.190 nan 0.000 0.447 275 K N -0.082 120.258 120.400 -0.101 0.000 2.097 275 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 275 K C 2.085 178.559 176.600 -0.210 0.000 1.049 275 K CA 1.641 57.856 56.287 -0.121 0.000 0.933 275 K CB -0.236 32.223 32.500 -0.068 0.000 0.717 275 K HN 0.428 nan 8.250 nan 0.000 0.442 276 I N 0.691 121.102 120.570 -0.266 0.000 2.286 276 I HA -0.312 3.857 4.170 -0.000 0.000 0.248 276 I C 1.829 177.624 176.117 -0.537 0.000 1.115 276 I CA 0.866 61.942 61.300 -0.375 0.000 1.392 276 I CB -0.118 37.624 38.000 -0.430 0.000 1.065 276 I HN 0.301 nan 8.210 nan 0.000 0.418 277 C N 0.197 119.126 119.300 -0.619 0.000 2.697 277 C HA 0.079 4.539 4.460 -0.000 0.000 0.267 277 C C 0.954 175.703 174.990 -0.402 0.000 1.278 277 C CA -0.647 58.030 59.018 -0.568 0.000 1.708 277 C CB -1.495 25.886 27.740 -0.599 0.000 1.860 277 C HN 0.358 nan 8.230 nan 0.000 0.589 278 D N 0.093 120.290 120.400 -0.338 0.000 2.338 278 D HA 0.108 4.748 4.640 -0.000 0.000 0.255 278 D C 0.313 176.460 176.300 -0.255 0.000 1.237 278 D CA -0.370 53.515 54.000 -0.191 0.000 0.883 278 D CB 0.110 40.835 40.800 -0.125 0.000 1.087 278 D HN 0.343 nan 8.370 nan 0.000 0.485 279 F N 1.503 121.424 119.950 -0.049 0.000 2.804 279 F HA 0.064 4.591 4.527 -0.000 0.000 0.303 279 F C 1.260 177.051 175.800 -0.016 0.000 1.154 279 F CA -0.121 57.863 58.000 -0.028 0.000 1.401 279 F CB -0.055 38.938 39.000 -0.012 0.000 1.106 279 F HN 0.145 nan 8.300 nan 0.000 0.568 280 S N 1.857 117.611 115.700 0.090 0.000 2.546 280 S HA -0.061 4.409 4.470 -0.000 0.000 0.290 280 S C 0.557 175.181 174.600 0.041 0.000 1.262 280 S CA -0.217 58.019 58.200 0.060 0.000 1.083 280 S CB -0.184 63.032 63.200 0.026 0.000 0.859 280 S HN 0.439 nan 8.310 nan 0.000 0.495 281 N N -0.187 118.544 118.700 0.053 0.000 2.735 281 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 281 N C 0.039 175.575 175.510 0.044 0.000 1.083 281 N CA 0.850 53.924 53.050 0.040 0.000 0.703 281 N CB -1.559 36.939 38.487 0.019 0.000 1.005 281 N HN 0.863 nan 8.380 nan 0.000 0.550 282 A N 0.398 123.270 122.820 0.087 0.000 2.483 282 A HA 0.429 4.749 4.320 -0.000 0.000 0.238 282 A C 1.097 178.731 177.584 0.084 0.000 1.070 282 A CA 0.377 52.475 52.037 0.101 0.000 0.770 282 A CB 0.367 19.530 19.000 0.271 0.000 1.008 282 A HN 0.519 nan 8.150 nan 0.000 0.497 283 S N 0.915 116.652 115.700 0.061 0.000 2.624 283 S HA 0.561 5.031 4.470 -0.000 0.000 0.263 283 S C -0.324 174.325 174.600 0.083 0.000 1.287 283 S CA -0.435 57.797 58.200 0.053 0.000 0.990 283 S CB 0.691 63.909 63.200 0.029 0.000 0.950 283 S HN 0.457 nan 8.310 nan 0.000 0.561 284 K N 2.376 122.818 120.400 0.071 0.000 2.562 284 K HA 0.449 4.769 4.320 -0.000 0.000 0.206 284 K C -2.598 174.047 176.600 0.075 0.000 1.033 284 K CA -2.237 54.101 56.287 0.086 0.000 1.029 284 K CB 0.839 33.379 32.500 0.066 0.000 1.393 284 K HN 0.528 nan 8.250 nan 0.000 0.539 285 P HA 0.093 nan 4.420 nan 0.000 0.268 285 P C -0.374 176.967 177.300 0.067 0.000 1.204 285 P CA -0.081 63.050 63.100 0.052 0.000 0.768 285 P CB 1.398 33.113 31.700 0.025 0.000 0.842 286 K N 0.358 120.785 120.400 0.045 0.000 2.464 286 K HA 0.143 4.463 4.320 -0.000 0.000 0.206 286 K C 0.640 177.262 176.600 0.035 0.000 1.186 286 K CA 0.114 56.429 56.287 0.048 0.000 0.990 286 K CB 0.633 33.155 32.500 0.037 0.000 1.003 286 K HN 0.645 nan 8.250 nan 0.000 0.562 287 S N -1.006 114.706 115.700 0.020 0.000 2.618 287 S HA 0.328 4.798 4.470 -0.000 0.000 0.277 287 S C 0.526 175.125 174.600 -0.001 0.000 1.138 287 S CA -0.928 57.279 58.200 0.013 0.000 0.844 287 S CB 1.378 64.585 63.200 0.013 0.000 1.127 287 S HN 0.114 nan 8.310 nan 0.000 0.474 288 I N 1.022 121.589 120.570 -0.005 0.000 2.394 288 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 288 I C 2.225 178.334 176.117 -0.012 0.000 1.136 288 I CA 1.447 62.738 61.300 -0.015 0.000 1.425 288 I CB -0.184 37.807 38.000 -0.015 0.000 1.079 288 I HN 0.811 nan 8.210 nan 0.000 0.425 289 Q N 0.601 120.398 119.800 -0.006 0.000 2.061 289 Q HA -0.295 4.045 4.340 -0.000 0.000 0.204 289 Q C 2.095 178.091 176.000 -0.007 0.000 0.984 289 Q CA 2.246 58.045 55.803 -0.005 0.000 0.846 289 Q CB -0.307 28.430 28.738 -0.001 0.000 0.902 289 Q HN 0.519 nan 8.270 nan 0.000 0.421 290 E N -0.254 119.943 120.200 -0.005 0.000 2.085 290 E HA -0.230 4.119 4.350 -0.000 0.000 0.194 290 E C 2.040 178.633 176.600 -0.011 0.000 0.994 290 E CA 1.258 57.655 56.400 -0.005 0.000 0.801 290 E CB -0.084 29.617 29.700 0.000 0.000 0.743 290 E HN 0.268 nan 8.360 nan 0.000 0.453 291 S N -0.656 115.033 115.700 -0.017 0.000 2.343 291 S HA -0.156 4.314 4.470 -0.000 0.000 0.219 291 S C 2.062 176.648 174.600 -0.023 0.000 1.033 291 S CA 1.994 60.178 58.200 -0.027 0.000 1.014 291 S CB -0.500 62.675 63.200 -0.040 0.000 0.915 291 S HN 0.325 nan 8.310 nan 0.000 0.435 292 T N 0.903 115.445 114.554 -0.020 0.000 2.759 292 T HA -0.036 4.314 4.350 -0.000 0.000 0.269 292 T C 1.809 176.502 174.700 -0.012 0.000 1.042 292 T CA 1.387 63.477 62.100 -0.016 0.000 1.140 292 T CB -1.032 67.828 68.868 -0.014 0.000 0.864 292 T HN 0.593 nan 8.240 nan 0.000 0.455 293 G N 0.714 109.507 108.800 -0.011 0.000 2.422 293 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.218 293 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.218 293 G C 1.693 176.589 174.900 -0.007 0.000 1.146 293 G CA 0.949 46.043 45.100 -0.010 0.000 0.769 293 G HN 0.567 nan 8.290 nan 0.000 0.547 294 G N 0.968 109.763 108.800 -0.008 0.000 2.408 294 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.217 294 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.217 294 G C 1.645 176.543 174.900 -0.003 0.000 1.150 294 G CA 0.726 45.822 45.100 -0.007 0.000 0.776 294 G HN 0.315 nan 8.290 nan 0.000 0.542 295 I N 1.071 121.636 120.570 -0.007 0.000 2.252 295 I HA -0.073 4.097 4.170 -0.000 0.000 0.245 295 I C 2.747 178.868 176.117 0.007 0.000 1.102 295 I CA 0.921 62.218 61.300 -0.004 0.000 1.385 295 I CB -0.813 37.181 38.000 -0.010 0.000 1.064 295 I HN 0.190 nan 8.210 nan 0.000 0.414 296 I N 0.575 121.149 120.570 0.007 0.000 2.315 296 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 296 I C 2.527 178.668 176.117 0.039 0.000 1.117 296 I CA 1.053 62.363 61.300 0.016 0.000 1.404 296 I CB -0.295 37.706 38.000 0.003 0.000 1.071 296 I HN 0.162 nan 8.210 nan 0.000 0.419 297 E N 1.159 121.379 120.200 0.033 0.000 2.106 297 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 297 E C 2.152 178.802 176.600 0.084 0.000 0.984 297 E CA 1.207 57.645 56.400 0.063 0.000 0.806 297 E CB -0.242 29.479 29.700 0.036 0.000 0.750 297 E HN 0.213 nan 8.360 nan 0.000 0.458 298 V N 0.632 120.571 119.914 0.042 0.000 2.287 298 V HA -0.248 3.871 4.120 -0.000 0.000 0.248 298 V C 2.447 178.558 176.094 0.029 0.000 1.053 298 V CA 1.749 64.065 62.300 0.026 0.000 1.027 298 V CB -0.582 31.246 31.823 0.008 0.000 0.646 298 V HN 0.314 nan 8.190 nan 0.000 0.447 299 L N -0.299 120.947 121.223 0.038 0.000 2.042 299 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 299 L C 2.507 179.408 176.870 0.052 0.000 1.076 299 L CA 2.327 57.189 54.840 0.036 0.000 0.749 299 L CB -0.937 41.145 42.059 0.039 0.000 0.893 299 L HN 0.518 nan 8.230 nan 0.000 0.432 300 H N -0.482 118.584 119.070 -0.007 0.000 2.389 300 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 300 H C 2.082 177.407 175.328 -0.006 0.000 1.081 300 H CA 1.677 57.721 56.048 -0.006 0.000 1.345 300 H CB 0.345 30.104 29.762 -0.006 0.000 1.393 300 H HN 0.367 nan 8.280 nan 0.000 0.520 301 K N 0.260 120.611 120.400 -0.082 0.000 2.057 301 K HA -0.084 4.235 4.320 -0.000 0.000 0.207 301 K C 2.424 178.949 176.600 -0.125 0.000 1.049 301 K CA 1.379 57.591 56.287 -0.125 0.000 0.931 301 K CB 0.088 32.572 32.500 -0.027 0.000 0.714 301 K HN 0.269 nan 8.250 nan 0.000 0.440 302 I N 1.442 121.967 120.570 -0.074 0.000 2.226 302 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 302 I C 1.708 177.780 176.117 -0.076 0.000 1.100 302 I CA 1.208 62.473 61.300 -0.058 0.000 1.374 302 I CB -0.227 37.754 38.000 -0.031 0.000 1.057 302 I HN 0.152 nan 8.210 nan 0.000 0.413 303 D N 0.719 121.062 120.400 -0.095 0.000 2.264 303 D HA 0.043 4.683 4.640 -0.000 0.000 0.208 303 D C 0.975 177.195 176.300 -0.133 0.000 0.966 303 D CA 1.270 55.215 54.000 -0.091 0.000 0.864 303 D CB 0.248 41.010 40.800 -0.062 0.000 0.933 303 D HN 0.505 nan 8.370 nan 0.000 0.499 304 S N 0.000 115.571 115.700 -0.214 0.000 2.498 304 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 304 S CA 0.000 nan 58.200 nan 0.000 1.107 304 S CB 0.000 nan 63.200 nan 0.000 0.593 304 S HN 0.000 nan 8.310 nan 0.000 0.517