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 3m1a_1_C DATA FIRST_RESID 2 DATA SEQUENCE SESAKVWLVT GASSGFGRAI AEAAVAAGDT VIGTARRTEA LDDLVAAYPD DATA SEQUENCE RAEAISLDVT DGERIDVVAA DVLARYGRVD VLVNNAGRTQ VGAFEETTER DATA SEQUENCE ELRDLFELHV FGPARLTRAL LPQXRERGSG SVVNISSFGG QLSFAGFSAY DATA SEQUENCE SATKAALEQL SEGLADEVAP FGIKVLIVEP GAFRTNLFGK GAAYFSEENP DATA SEQUENCE AYAEKVGPTR QLVQGXXXXX PGDPAKAAAA IRLALDTEKT PLRLALGGDA DATA SEQUENCE VDFLTGHLDS VRAELTEWEK VSRGTDF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.611 174.600 0.019 0.000 1.055 2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 2 S CB 0.000 63.210 63.200 0.016 0.000 0.593 3 E N 0.634 120.847 120.200 0.022 0.000 2.288 3 E HA 0.787 5.135 4.350 -0.002 0.000 0.268 3 E C -0.265 176.353 176.600 0.030 0.000 0.885 3 E CA -0.781 55.634 56.400 0.025 0.000 0.767 3 E CB 1.894 31.609 29.700 0.026 0.000 1.220 3 E HN 1.123 nan 8.360 nan 0.000 0.427 4 S N 0.055 115.775 115.700 0.033 0.000 2.533 4 S HA 0.521 4.990 4.470 -0.002 0.000 0.282 4 S C 0.394 175.024 174.600 0.050 0.000 1.304 4 S CA 0.330 58.555 58.200 0.042 0.000 1.063 4 S CB 0.030 63.255 63.200 0.041 0.000 0.881 4 S HN 1.258 nan 8.310 nan 0.000 0.493 5 A N 5.724 128.580 122.820 0.059 0.000 2.425 5 A HA 0.374 4.693 4.320 -0.002 0.000 0.249 5 A C 0.245 177.881 177.584 0.088 0.000 1.084 5 A CA -0.491 51.586 52.037 0.067 0.000 0.781 5 A CB 0.234 19.271 19.000 0.061 0.000 1.019 5 A HN 0.755 nan 8.150 nan 0.000 0.490 6 K N 1.142 121.609 120.400 0.112 0.000 2.448 6 K HA 0.189 4.508 4.320 -0.002 0.000 0.278 6 K C -0.514 176.207 176.600 0.202 0.000 1.009 6 K CA 0.078 56.456 56.287 0.153 0.000 0.995 6 K CB 0.681 33.318 32.500 0.228 0.000 0.917 6 K HN 0.347 nan 8.250 nan 0.000 0.481 7 V N 4.186 124.171 119.914 0.119 0.000 2.347 7 V HA 0.191 4.310 4.120 -0.002 0.000 0.280 7 V C -0.644 175.478 176.094 0.046 0.000 1.021 7 V CA -0.797 61.542 62.300 0.064 0.000 0.847 7 V CB 0.394 32.206 31.823 -0.018 0.000 0.990 7 V HN 0.580 nan 8.190 nan 0.000 0.444 8 W N 5.211 126.417 121.300 -0.157 0.000 2.469 8 W HA 0.677 5.338 4.660 0.001 0.000 0.320 8 W C -0.454 175.958 176.519 -0.177 0.000 1.086 8 W CA -0.760 56.496 57.345 -0.148 0.000 1.211 8 W CB 1.596 30.973 29.460 -0.139 0.000 1.298 8 W HN 0.355 nan 8.180 nan 0.000 0.525 9 L N 4.949 126.171 121.223 -0.002 0.000 2.316 9 L HA 0.636 4.975 4.340 -0.002 0.000 0.280 9 L C -1.180 175.686 176.870 -0.007 0.000 1.006 9 L CA -0.718 54.098 54.840 -0.040 0.000 0.836 9 L CB 1.060 43.068 42.059 -0.085 0.000 1.221 9 L HN 0.136 nan 8.230 nan 0.000 0.418 10 V N 3.830 123.751 119.914 0.011 0.000 2.334 10 V HA 0.462 4.581 4.120 -0.002 0.000 0.281 10 V C 0.437 176.523 176.094 -0.014 0.000 1.016 10 V CA -0.414 61.889 62.300 0.006 0.000 0.832 10 V CB 1.497 33.327 31.823 0.011 0.000 0.999 10 V HN 0.850 nan 8.190 nan 0.000 0.439 11 T N 1.060 115.603 114.554 -0.019 0.000 2.910 11 T HA 0.528 4.876 4.350 -0.002 0.000 0.293 11 T C 1.022 175.721 174.700 -0.003 0.000 1.015 11 T CA 0.342 62.437 62.100 -0.009 0.000 1.094 11 T CB 1.345 70.208 68.868 -0.007 0.000 0.968 11 T HN 1.854 nan 8.240 nan 0.000 0.521 12 G N 1.295 110.101 108.800 0.010 0.000 2.338 12 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.296 12 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.296 12 G C 0.724 175.633 174.900 0.016 0.000 1.040 12 G CA 0.021 45.135 45.100 0.023 0.000 1.004 12 G HN 1.550 nan 8.290 nan 0.000 0.509 13 A N -0.219 122.604 122.820 0.005 0.000 2.251 13 A HA 0.465 4.783 4.320 -0.002 0.000 0.209 13 A C 2.373 179.968 177.584 0.018 0.000 1.187 13 A CA 1.658 53.690 52.037 -0.009 0.000 0.823 13 A CB -0.240 18.748 19.000 -0.020 0.000 0.846 13 A HN 1.673 nan 8.150 nan 0.000 0.486 14 S N -0.190 115.534 115.700 0.040 0.000 2.436 14 S HA 0.068 4.537 4.470 -0.002 0.000 0.228 14 S C 0.970 175.624 174.600 0.090 0.000 1.014 14 S CA 0.747 58.984 58.200 0.061 0.000 0.950 14 S CB -0.423 62.811 63.200 0.056 0.000 0.784 14 S HN 0.936 nan 8.310 nan 0.000 0.504 15 S N -1.033 114.724 115.700 0.094 0.000 2.661 15 S HA 0.768 5.237 4.470 -0.002 0.000 0.285 15 S C 0.639 175.325 174.600 0.142 0.000 1.138 15 S CA -0.309 57.973 58.200 0.137 0.000 0.855 15 S CB 0.908 64.185 63.200 0.128 0.000 1.136 15 S HN 1.506 nan 8.310 nan 0.000 0.484 16 G N 1.254 110.178 108.800 0.207 0.000 2.582 16 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.288 16 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.288 16 G C 0.388 175.359 174.900 0.119 0.000 1.247 16 G CA 0.638 45.866 45.100 0.215 0.000 0.972 16 G HN 1.302 nan 8.290 nan 0.000 0.557 17 F N 2.848 122.788 119.950 -0.017 0.000 2.126 17 F HA 0.012 4.538 4.527 -0.002 0.000 0.299 17 F C 2.766 178.465 175.800 -0.169 0.000 1.096 17 F CA 2.610 60.527 58.000 -0.138 0.000 1.255 17 F CB -0.973 38.073 39.000 0.076 0.000 0.997 17 F HN 0.617 nan 8.300 nan 0.000 0.479 18 G N -0.451 108.295 108.800 -0.091 0.000 2.422 18 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.218 18 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.218 18 G C 1.786 176.564 174.900 -0.203 0.000 1.146 18 G CA 0.897 45.884 45.100 -0.189 0.000 0.769 18 G HN 0.291 nan 8.290 nan 0.000 0.547 19 R N 1.126 121.534 120.500 -0.153 0.000 2.092 19 R HA 0.161 4.499 4.340 -0.002 0.000 0.231 19 R C 2.701 178.764 176.300 -0.395 0.000 1.119 19 R CA 1.642 57.657 56.100 -0.141 0.000 0.970 19 R CB -0.809 29.530 30.300 0.065 0.000 0.864 19 R HN 0.231 nan 8.270 nan 0.000 0.440 20 A N 0.143 122.489 122.820 -0.791 0.000 1.933 20 A HA -0.067 4.252 4.320 -0.002 0.000 0.218 20 A C 2.223 179.500 177.584 -0.511 0.000 1.175 20 A CA 1.502 52.956 52.037 -0.971 0.000 0.628 20 A CB -0.476 17.934 19.000 -0.984 0.000 0.814 20 A HN 0.359 nan 8.150 nan 0.000 0.444 21 I N -0.534 119.752 120.570 -0.473 0.000 2.286 21 I HA -0.189 3.980 4.170 -0.002 0.000 0.245 21 I C 2.961 178.850 176.117 -0.381 0.000 1.104 21 I CA 0.871 61.921 61.300 -0.417 0.000 1.397 21 I CB -0.305 37.437 38.000 -0.430 0.000 1.072 21 I HN 0.330 nan 8.210 nan 0.000 0.417 22 A N 0.617 123.259 122.820 -0.296 0.000 1.883 22 A HA -0.294 4.024 4.320 -0.002 0.000 0.217 22 A C 2.213 179.617 177.584 -0.300 0.000 1.186 22 A CA 2.259 54.142 52.037 -0.257 0.000 0.624 22 A CB -0.654 18.257 19.000 -0.149 0.000 0.822 22 A HN 0.454 nan 8.150 nan 0.000 0.444 23 E N 0.178 120.236 120.200 -0.238 0.000 2.058 23 E HA -0.100 4.249 4.350 -0.002 0.000 0.194 23 E C 2.017 178.461 176.600 -0.261 0.000 0.997 23 E CA 1.743 58.036 56.400 -0.178 0.000 0.801 23 E CB -0.471 29.231 29.700 0.004 0.000 0.746 23 E HN 0.477 nan 8.360 nan 0.000 0.450 24 A N 0.852 123.498 122.820 -0.289 0.000 1.908 24 A HA -0.139 4.180 4.320 -0.002 0.000 0.218 24 A C 2.463 179.791 177.584 -0.425 0.000 1.181 24 A CA 2.355 54.211 52.037 -0.302 0.000 0.627 24 A CB -1.155 17.665 19.000 -0.301 0.000 0.818 24 A HN 0.439 nan 8.150 nan 0.000 0.445 25 A N -0.154 122.296 122.820 -0.617 0.000 1.873 25 A HA 0.011 4.330 4.320 -0.002 0.000 0.215 25 A C 2.338 179.591 177.584 -0.553 0.000 1.186 25 A CA 2.284 53.836 52.037 -0.808 0.000 0.616 25 A CB -1.287 16.986 19.000 -1.212 0.000 0.823 25 A HN 1.121 nan 8.150 nan 0.000 0.442 26 V N -2.306 117.282 119.914 -0.544 0.000 2.427 26 V HA -0.039 4.079 4.120 -0.002 0.000 0.248 26 V C 2.507 178.260 176.094 -0.569 0.000 1.051 26 V CA 1.800 63.718 62.300 -0.635 0.000 1.048 26 V CB -1.501 29.692 31.823 -1.049 0.000 0.666 26 V HN 0.494 nan 8.190 nan 0.000 0.456 27 A N 0.428 122.982 122.820 -0.444 0.000 2.066 27 A HA 0.373 4.692 4.320 -0.002 0.000 0.218 27 A C 2.229 179.743 177.584 -0.117 0.000 1.157 27 A CA 1.462 53.397 52.037 -0.171 0.000 0.670 27 A CB -0.637 18.326 19.000 -0.062 0.000 0.804 27 A HN 0.957 nan 8.150 nan 0.000 0.453 28 A N -1.979 120.732 122.820 -0.181 0.000 2.275 28 A HA 0.443 4.761 4.320 -0.002 0.000 0.212 28 A C 1.657 179.179 177.584 -0.103 0.000 1.201 28 A CA 1.101 53.061 52.037 -0.130 0.000 0.843 28 A CB -0.633 18.270 19.000 -0.162 0.000 0.873 28 A HN 1.724 nan 8.150 nan 0.000 0.492 29 G N -0.577 108.154 108.800 -0.116 0.000 2.176 29 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.232 29 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.232 29 G C -0.239 174.618 174.900 -0.071 0.000 0.986 29 G CA 0.097 45.158 45.100 -0.065 0.000 0.643 29 G HN 0.451 nan 8.290 nan 0.000 0.522 30 D N 0.988 121.302 120.400 -0.142 0.000 2.360 30 D HA 0.468 5.107 4.640 -0.002 0.000 0.242 30 D C 0.618 176.869 176.300 -0.081 0.000 1.184 30 D CA 0.617 54.553 54.000 -0.106 0.000 0.930 30 D CB 0.721 41.364 40.800 -0.261 0.000 1.161 30 D HN 0.071 nan 8.370 nan 0.000 0.447 31 T N 0.652 115.210 114.554 0.007 0.000 2.771 31 T HA 0.396 4.745 4.350 -0.002 0.000 0.291 31 T C -0.074 174.609 174.700 -0.029 0.000 0.954 31 T CA -0.529 61.579 62.100 0.014 0.000 1.045 31 T CB 0.855 69.777 68.868 0.090 0.000 0.917 31 T HN -0.023 nan 8.240 nan 0.000 0.484 32 V N 4.921 124.793 119.914 -0.071 0.000 2.487 32 V HA 0.458 4.577 4.120 -0.002 0.000 0.298 32 V C -0.507 175.527 176.094 -0.100 0.000 1.028 32 V CA -0.881 61.372 62.300 -0.078 0.000 0.860 32 V CB 1.584 33.331 31.823 -0.127 0.000 0.991 32 V HN 0.740 nan 8.190 nan 0.000 0.427 33 I N 4.340 124.827 120.570 -0.138 0.000 2.307 33 I HA 0.589 4.758 4.170 -0.002 0.000 0.289 33 I C 0.880 176.967 176.117 -0.050 0.000 1.021 33 I CA 0.323 61.554 61.300 -0.116 0.000 1.224 33 I CB 1.429 39.310 38.000 -0.199 0.000 1.376 33 I HN 0.668 nan 8.210 nan 0.000 0.470 34 G N 3.666 112.454 108.800 -0.020 0.000 2.348 34 G HA2 0.621 4.580 3.960 -0.002 0.000 0.312 34 G HA3 0.621 4.580 3.960 -0.002 0.000 0.312 34 G C -0.251 174.650 174.900 0.002 0.000 1.126 34 G CA -0.364 44.730 45.100 -0.009 0.000 0.865 34 G HN 0.526 nan 8.290 nan 0.000 0.474 35 T N -1.417 113.138 114.554 0.002 0.000 2.940 35 T HA 0.858 5.207 4.350 -0.002 0.000 0.288 35 T C -0.202 174.507 174.700 0.016 0.000 1.033 35 T CA -0.205 61.901 62.100 0.010 0.000 1.033 35 T CB 2.118 70.989 68.868 0.006 0.000 1.079 35 T HN 1.784 nan 8.240 nan 0.000 0.496 36 A N 1.324 124.156 122.820 0.020 0.000 2.597 36 A HA 0.606 4.925 4.320 -0.002 0.000 0.292 36 A C 0.754 178.351 177.584 0.022 0.000 1.057 36 A CA -0.919 51.133 52.037 0.024 0.000 0.674 36 A CB 0.931 19.949 19.000 0.030 0.000 1.278 36 A HN 0.812 nan 8.150 nan 0.000 0.416 37 R N -0.389 120.124 120.500 0.022 0.000 2.105 37 R HA -0.069 4.270 4.340 -0.002 0.000 0.239 37 R C 0.075 176.387 176.300 0.019 0.000 1.135 37 R CA 1.272 57.382 56.100 0.018 0.000 0.967 37 R CB -0.063 30.246 30.300 0.016 0.000 0.861 37 R HN 0.598 nan 8.270 nan 0.000 0.442 38 R N -0.125 120.388 120.500 0.023 0.000 2.393 38 R HA 0.117 4.456 4.340 -0.002 0.000 0.315 38 R C 0.988 177.303 176.300 0.026 0.000 0.952 38 R CA -0.116 55.997 56.100 0.023 0.000 0.842 38 R CB 1.636 31.950 30.300 0.023 0.000 1.163 38 R HN 0.106 nan 8.270 nan 0.000 0.450 39 T N -0.957 113.613 114.554 0.026 0.000 2.803 39 T HA -0.193 4.156 4.350 -0.002 0.000 0.269 39 T C 1.169 175.888 174.700 0.032 0.000 1.052 39 T CA 1.332 63.449 62.100 0.030 0.000 1.136 39 T CB -0.049 68.837 68.868 0.030 0.000 0.864 39 T HN 0.537 nan 8.240 nan 0.000 0.467 40 E N 1.796 122.014 120.200 0.029 0.000 2.333 40 E HA 0.179 4.528 4.350 -0.002 0.000 0.198 40 E C 2.371 178.991 176.600 0.033 0.000 1.007 40 E CA 0.835 57.253 56.400 0.029 0.000 0.845 40 E CB -0.626 29.089 29.700 0.025 0.000 0.766 40 E HN 0.738 nan 8.360 nan 0.000 0.507 41 A N 0.255 123.096 122.820 0.035 0.000 2.070 41 A HA -0.113 4.206 4.320 -0.002 0.000 0.220 41 A C 1.780 179.392 177.584 0.047 0.000 1.159 41 A CA 0.978 53.040 52.037 0.041 0.000 0.656 41 A CB -0.215 18.810 19.000 0.041 0.000 0.800 41 A HN 0.242 nan 8.150 nan 0.000 0.453 42 L N -0.611 120.639 121.223 0.045 0.000 2.700 42 L HA 0.095 4.434 4.340 -0.002 0.000 0.234 42 L C 0.880 177.781 176.870 0.053 0.000 1.156 42 L CA -0.208 54.663 54.840 0.051 0.000 0.946 42 L CB 0.115 42.202 42.059 0.047 0.000 1.216 42 L HN 0.134 nan 8.230 nan 0.000 0.493 43 D N 1.001 121.428 120.400 0.045 0.000 2.133 43 D HA -0.245 4.394 4.640 -0.002 0.000 0.195 43 D C 1.749 178.075 176.300 0.043 0.000 0.997 43 D CA 1.823 55.847 54.000 0.040 0.000 0.840 43 D CB -0.016 40.803 40.800 0.031 0.000 0.947 43 D HN 0.503 nan 8.370 nan 0.000 0.452 44 D N 0.419 120.847 120.400 0.048 0.000 2.144 44 D HA -0.151 4.488 4.640 -0.002 0.000 0.199 44 D C 2.277 178.621 176.300 0.073 0.000 0.984 44 D CA 0.419 54.448 54.000 0.048 0.000 0.834 44 D CB -0.564 40.266 40.800 0.049 0.000 0.955 44 D HN 0.215 nan 8.370 nan 0.000 0.465 45 L N 1.102 122.383 121.223 0.096 0.000 2.027 45 L HA -0.106 4.233 4.340 -0.002 0.000 0.206 45 L C 2.455 179.419 176.870 0.155 0.000 1.074 45 L CA 1.240 56.166 54.840 0.144 0.000 0.745 45 L CB -0.459 41.668 42.059 0.114 0.000 0.898 45 L HN -0.109 nan 8.230 nan 0.000 0.433 46 V N 0.167 120.143 119.914 0.102 0.000 2.427 46 V HA -0.224 3.895 4.120 -0.002 0.000 0.248 46 V C 2.802 178.933 176.094 0.062 0.000 1.051 46 V CA 1.419 63.774 62.300 0.092 0.000 1.048 46 V CB -1.367 30.497 31.823 0.068 0.000 0.666 46 V HN 0.592 nan 8.190 nan 0.000 0.456 47 A N 0.105 122.947 122.820 0.037 0.000 1.933 47 A HA -0.109 4.210 4.320 -0.002 0.000 0.218 47 A C 2.380 179.935 177.584 -0.049 0.000 1.175 47 A CA 2.091 54.128 52.037 -0.000 0.000 0.628 47 A CB -0.618 18.380 19.000 -0.003 0.000 0.814 47 A HN 0.566 nan 8.150 nan 0.000 0.444 48 A N -2.213 120.569 122.820 -0.063 0.000 1.970 48 A HA 0.194 4.513 4.320 -0.002 0.000 0.216 48 A C 0.684 177.950 177.584 -0.530 0.000 1.170 48 A CA 0.804 52.674 52.037 -0.278 0.000 0.645 48 A CB -0.231 18.627 19.000 -0.236 0.000 0.816 48 A HN 0.522 nan 8.150 nan 0.000 0.447 49 Y N -0.786 119.519 120.300 0.009 0.000 2.511 49 Y HA 0.292 4.842 4.550 0.000 0.000 0.356 49 Y C -1.942 173.968 175.900 0.016 0.000 1.002 49 Y CA -1.995 56.110 58.100 0.008 0.000 1.127 49 Y CB 1.086 39.546 38.460 0.000 0.000 1.137 49 Y HN 0.219 nan 8.280 nan 0.000 0.652 50 P HA -0.058 nan 4.420 nan 0.000 0.233 50 P C 0.416 177.764 177.300 0.081 0.000 1.167 50 P CA 1.290 64.432 63.100 0.070 0.000 0.770 50 P CB 0.706 32.424 31.700 0.030 0.000 0.837 51 D N -0.693 119.765 120.400 0.096 0.000 2.338 51 D HA 0.087 4.725 4.640 -0.002 0.000 0.208 51 D C 1.881 178.247 176.300 0.110 0.000 0.997 51 D CA 0.507 54.559 54.000 0.088 0.000 0.880 51 D CB 0.265 41.108 40.800 0.071 0.000 0.980 51 D HN 0.177 nan 8.370 nan 0.000 0.509 52 R N -0.297 120.284 120.500 0.135 0.000 2.419 52 R HA 0.390 4.729 4.340 -0.002 0.000 0.235 52 R C 0.148 176.498 176.300 0.084 0.000 0.899 52 R CA -0.046 56.118 56.100 0.108 0.000 1.048 52 R CB 1.465 31.808 30.300 0.071 0.000 1.182 52 R HN -0.087 nan 8.270 nan 0.000 0.544 53 A N 1.418 124.305 122.820 0.112 0.000 2.330 53 A HA 0.457 4.776 4.320 -0.002 0.000 0.327 53 A C -1.035 176.611 177.584 0.103 0.000 1.155 53 A CA -0.431 51.654 52.037 0.081 0.000 0.803 53 A CB 1.244 20.302 19.000 0.097 0.000 1.208 53 A HN 0.138 nan 8.150 nan 0.000 0.477 54 E N 1.478 121.731 120.200 0.088 0.000 2.293 54 E HA 0.649 4.998 4.350 -0.002 0.000 0.270 54 E C -0.904 175.735 176.600 0.065 0.000 0.879 54 E CA -0.823 55.640 56.400 0.104 0.000 0.756 54 E CB 1.947 31.758 29.700 0.184 0.000 1.208 54 E HN 0.854 nan 8.360 nan 0.000 0.428 55 A N 5.396 128.254 122.820 0.063 0.000 2.260 55 A HA 0.614 4.933 4.320 -0.002 0.000 0.314 55 A C -0.691 176.921 177.584 0.047 0.000 1.257 55 A CA -0.549 51.516 52.037 0.047 0.000 0.871 55 A CB 0.274 19.301 19.000 0.045 0.000 1.166 55 A HN 0.605 nan 8.150 nan 0.000 0.522 56 I N 1.442 122.035 120.570 0.038 0.000 2.569 56 I HA 0.295 4.464 4.170 -0.002 0.000 0.296 56 I C 0.483 176.616 176.117 0.027 0.000 1.028 56 I CA -0.635 60.687 61.300 0.037 0.000 1.082 56 I CB 2.297 40.321 38.000 0.041 0.000 1.264 56 I HN 0.588 nan 8.210 nan 0.000 0.429 57 S N 6.139 121.854 115.700 0.026 0.000 2.481 57 S HA 0.518 4.987 4.470 -0.002 0.000 0.276 57 S C -0.832 173.778 174.600 0.017 0.000 1.247 57 S CA -0.226 57.986 58.200 0.021 0.000 1.053 57 S CB 0.105 63.317 63.200 0.019 0.000 0.925 57 S HN 0.411 nan 8.310 nan 0.000 0.491 58 L N 5.080 126.312 121.223 0.015 0.000 2.562 58 L HA 0.533 4.872 4.340 -0.002 0.000 0.266 58 L C -1.566 175.311 176.870 0.011 0.000 0.949 58 L CA -0.339 54.508 54.840 0.012 0.000 0.879 58 L CB 2.169 44.234 42.059 0.011 0.000 1.278 58 L HN 0.629 nan 8.230 nan 0.000 0.404 59 D N 3.744 124.149 120.400 0.009 0.000 2.359 59 D HA 0.235 4.874 4.640 -0.002 0.000 0.230 59 D C 0.810 177.115 176.300 0.008 0.000 1.118 59 D CA -0.173 53.831 54.000 0.007 0.000 0.844 59 D CB 1.758 42.560 40.800 0.003 0.000 1.059 59 D HN 0.403 nan 8.370 nan 0.000 0.493 60 V N 3.360 123.281 119.914 0.011 0.000 3.078 60 V HA -0.158 3.961 4.120 -0.002 0.000 0.265 60 V C 2.277 178.385 176.094 0.023 0.000 1.122 60 V CA 2.091 64.401 62.300 0.016 0.000 1.141 60 V CB -0.907 30.927 31.823 0.018 0.000 0.735 60 V HN 0.769 nan 8.190 nan 0.000 0.498 61 T N -3.099 111.463 114.554 0.014 0.000 3.148 61 T HA -0.012 4.337 4.350 -0.002 0.000 0.253 61 T C 0.662 175.368 174.700 0.010 0.000 1.134 61 T CA 0.264 62.374 62.100 0.018 0.000 1.051 61 T CB -0.128 68.742 68.868 0.003 0.000 0.959 61 T HN 0.377 nan 8.240 nan 0.000 0.525 62 D N 1.018 121.422 120.400 0.007 0.000 2.473 62 D HA 0.421 5.060 4.640 -0.002 0.000 0.226 62 D C 1.397 177.698 176.300 0.002 0.000 1.089 62 D CA -0.463 53.537 54.000 -0.000 0.000 0.883 62 D CB 0.889 41.688 40.800 -0.002 0.000 1.029 62 D HN 0.178 nan 8.370 nan 0.000 0.517 63 G N 3.131 111.930 108.800 -0.002 0.000 2.422 63 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.218 63 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.218 63 G C 1.330 176.227 174.900 -0.004 0.000 1.146 63 G CA 0.453 45.553 45.100 -0.001 0.000 0.769 63 G HN 0.400 nan 8.290 nan 0.000 0.547 64 E N 0.028 120.223 120.200 -0.009 0.000 2.077 64 E HA -0.073 4.276 4.350 -0.002 0.000 0.193 64 E C 2.490 179.088 176.600 -0.003 0.000 0.989 64 E CA 0.799 57.194 56.400 -0.008 0.000 0.800 64 E CB -0.180 29.514 29.700 -0.010 0.000 0.746 64 E HN 0.341 nan 8.360 nan 0.000 0.452 65 R N 0.335 120.834 120.500 -0.001 0.000 2.090 65 R HA 0.064 4.403 4.340 -0.002 0.000 0.228 65 R C 2.133 178.436 176.300 0.005 0.000 1.110 65 R CA 0.914 57.016 56.100 0.003 0.000 0.973 65 R CB -0.572 29.730 30.300 0.003 0.000 0.869 65 R HN 0.198 nan 8.270 nan 0.000 0.440 66 I N 0.825 121.398 120.570 0.005 0.000 2.151 66 I HA -0.342 3.827 4.170 -0.002 0.000 0.243 66 I C 1.455 177.574 176.117 0.002 0.000 1.080 66 I CA 1.842 63.145 61.300 0.005 0.000 1.339 66 I CB -0.373 37.632 38.000 0.008 0.000 1.039 66 I HN 0.228 nan 8.210 nan 0.000 0.409 67 D N 0.259 120.660 120.400 0.001 0.000 2.117 67 D HA -0.127 4.512 4.640 -0.002 0.000 0.197 67 D C 2.339 178.640 176.300 0.002 0.000 0.987 67 D CA 1.097 55.096 54.000 -0.001 0.000 0.829 67 D CB -0.383 40.415 40.800 -0.004 0.000 0.961 67 D HN 0.144 nan 8.370 nan 0.000 0.460 68 V N 0.679 120.595 119.914 0.003 0.000 2.287 68 V HA -0.216 3.903 4.120 -0.002 0.000 0.248 68 V C 2.653 178.755 176.094 0.013 0.000 1.053 68 V CA 1.133 63.438 62.300 0.007 0.000 1.027 68 V CB -0.540 31.287 31.823 0.006 0.000 0.646 68 V HN 0.062 nan 8.190 nan 0.000 0.447 69 V N 0.229 120.151 119.914 0.013 0.000 2.295 69 V HA -0.241 3.877 4.120 -0.002 0.000 0.246 69 V C 2.721 178.826 176.094 0.019 0.000 1.049 69 V CA 1.989 64.300 62.300 0.019 0.000 1.024 69 V CB -1.171 30.661 31.823 0.014 0.000 0.648 69 V HN 0.555 nan 8.190 nan 0.000 0.447 70 A N 0.111 122.936 122.820 0.008 0.000 1.883 70 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 70 A C 2.424 180.015 177.584 0.012 0.000 1.186 70 A CA 2.334 54.373 52.037 0.003 0.000 0.624 70 A CB -0.880 18.116 19.000 -0.007 0.000 0.822 70 A HN 0.582 nan 8.150 nan 0.000 0.444 71 A N -0.311 122.516 122.820 0.012 0.000 1.930 71 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 71 A C 1.847 179.447 177.584 0.028 0.000 1.175 71 A CA 2.158 54.203 52.037 0.014 0.000 0.627 71 A CB -0.651 18.353 19.000 0.007 0.000 0.815 71 A HN 0.568 nan 8.150 nan 0.000 0.443 72 D N -0.484 119.937 120.400 0.035 0.000 2.117 72 D HA -0.113 4.526 4.640 -0.002 0.000 0.198 72 D C 1.796 178.150 176.300 0.091 0.000 0.982 72 D CA 1.526 55.555 54.000 0.049 0.000 0.828 72 D CB -0.120 40.708 40.800 0.047 0.000 0.967 72 D HN 0.128 nan 8.370 nan 0.000 0.464 73 V N 0.612 120.592 119.914 0.110 0.000 2.287 73 V HA -0.230 3.889 4.120 -0.002 0.000 0.248 73 V C 2.671 178.885 176.094 0.200 0.000 1.053 73 V CA 1.361 63.775 62.300 0.191 0.000 1.027 73 V CB -0.546 31.322 31.823 0.075 0.000 0.646 73 V HN 0.329 nan 8.190 nan 0.000 0.447 74 L N 0.092 121.373 121.223 0.097 0.000 2.083 74 L HA -0.156 4.183 4.340 -0.002 0.000 0.209 74 L C 2.687 179.597 176.870 0.067 0.000 1.083 74 L CA 1.540 56.424 54.840 0.073 0.000 0.752 74 L CB -0.803 41.275 42.059 0.031 0.000 0.899 74 L HN 0.372 nan 8.230 nan 0.000 0.433 75 A N -0.072 122.779 122.820 0.052 0.000 2.015 75 A HA -0.138 4.181 4.320 -0.002 0.000 0.219 75 A C 2.343 179.928 177.584 0.000 0.000 1.163 75 A CA 1.328 53.378 52.037 0.022 0.000 0.646 75 A CB -0.258 18.749 19.000 0.012 0.000 0.806 75 A HN 0.382 nan 8.150 nan 0.000 0.448 76 R N -3.261 117.240 120.500 0.003 0.000 2.279 76 R HA 0.183 4.522 4.340 -0.002 0.000 0.195 76 R C 0.899 177.027 176.300 -0.286 0.000 0.905 76 R CA 0.493 56.508 56.100 -0.143 0.000 1.044 76 R CB 0.127 30.308 30.300 -0.198 0.000 1.056 76 R HN 0.613 nan 8.270 nan 0.000 0.535 77 Y N -0.887 119.416 120.300 0.005 0.000 2.462 77 Y HA 0.269 4.817 4.550 -0.003 0.000 0.253 77 Y C 1.685 177.587 175.900 0.003 0.000 1.095 77 Y CA 0.519 58.624 58.100 0.008 0.000 1.283 77 Y CB 1.177 39.644 38.460 0.011 0.000 1.138 77 Y HN 0.227 nan 8.280 nan 0.000 0.522 78 G N 1.196 110.071 108.800 0.125 0.000 2.284 78 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.247 78 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.247 78 G C 0.374 175.309 174.900 0.059 0.000 1.012 78 G CA 0.384 45.525 45.100 0.067 0.000 0.618 78 G HN 0.474 nan 8.290 nan 0.000 0.521 79 R N -2.090 118.458 120.500 0.080 0.000 2.728 79 R HA 0.652 4.991 4.340 -0.002 0.000 0.274 79 R C -1.925 174.383 176.300 0.013 0.000 1.032 79 R CA -0.790 55.329 56.100 0.032 0.000 0.866 79 R CB 1.125 31.436 30.300 0.019 0.000 1.263 79 R HN 0.475 nan 8.270 nan 0.000 0.475 80 V N 1.785 121.678 119.914 -0.035 0.000 2.483 80 V HA 0.223 4.341 4.120 -0.002 0.000 0.297 80 V C -0.242 175.785 176.094 -0.112 0.000 1.027 80 V CA -0.515 61.735 62.300 -0.082 0.000 0.855 80 V CB 1.671 33.435 31.823 -0.097 0.000 0.995 80 V HN 0.866 nan 8.190 nan 0.000 0.424 81 D N 2.588 122.904 120.400 -0.141 0.000 2.201 81 D HA 0.064 4.702 4.640 -0.002 0.000 0.209 81 D C 0.283 176.387 176.300 -0.327 0.000 0.961 81 D CA 1.289 55.182 54.000 -0.179 0.000 0.861 81 D CB 1.024 41.747 40.800 -0.129 0.000 0.997 81 D HN 0.347 nan 8.370 nan 0.000 0.486 82 V N 2.221 121.824 119.914 -0.519 0.000 2.483 82 V HA 0.253 4.372 4.120 -0.002 0.000 0.297 82 V C -0.635 175.148 176.094 -0.518 0.000 1.027 82 V CA -0.889 60.953 62.300 -0.765 0.000 0.855 82 V CB 2.332 33.075 31.823 -1.799 0.000 0.995 82 V HN -0.034 nan 8.190 nan 0.000 0.424 83 L N 6.886 127.898 121.223 -0.352 0.000 2.282 83 L HA 0.715 5.054 4.340 -0.002 0.000 0.288 83 L C -0.495 176.256 176.870 -0.199 0.000 1.033 83 L CA 0.081 54.790 54.840 -0.218 0.000 0.807 83 L CB 1.647 43.616 42.059 -0.151 0.000 1.209 83 L HN 0.445 nan 8.230 nan 0.000 0.423 84 V N 5.107 124.943 119.914 -0.130 0.000 2.350 84 V HA 0.371 4.490 4.120 -0.002 0.000 0.285 84 V C -0.135 175.919 176.094 -0.066 0.000 1.014 84 V CA -0.590 61.656 62.300 -0.090 0.000 0.831 84 V CB 1.112 32.917 31.823 -0.031 0.000 1.000 84 V HN 0.783 nan 8.190 nan 0.000 0.433 85 N N 3.757 122.417 118.700 -0.066 0.000 2.482 85 N HA 0.180 4.919 4.740 -0.002 0.000 0.242 85 N C 0.795 176.278 175.510 -0.045 0.000 1.100 85 N CA -0.203 52.817 53.050 -0.050 0.000 0.946 85 N CB 0.363 38.818 38.487 -0.054 0.000 1.227 85 N HN 0.705 nan 8.380 nan 0.000 0.508 86 N N 1.773 120.455 118.700 -0.031 0.000 2.317 86 N HA 0.146 4.885 4.740 -0.002 0.000 0.199 86 N C -0.042 175.481 175.510 0.022 0.000 1.145 86 N CA -0.209 52.832 53.050 -0.016 0.000 0.882 86 N CB 0.443 38.905 38.487 -0.043 0.000 1.113 86 N HN 0.451 nan 8.380 nan 0.000 0.486 87 A N -0.150 122.686 122.820 0.026 0.000 2.561 87 A HA 0.517 4.836 4.320 -0.002 0.000 0.234 87 A C 0.855 178.506 177.584 0.111 0.000 1.055 87 A CA 0.880 52.949 52.037 0.054 0.000 0.756 87 A CB -0.584 18.438 19.000 0.037 0.000 0.986 87 A HN 0.570 nan 8.150 nan 0.000 0.505 88 G N 0.921 109.800 108.800 0.132 0.000 2.343 88 G HA2 0.562 4.521 3.960 -0.002 0.000 0.289 88 G HA3 0.562 4.521 3.960 -0.002 0.000 0.289 88 G C -0.897 174.124 174.900 0.202 0.000 1.295 88 G CA -0.261 44.986 45.100 0.246 0.000 0.869 88 G HN 1.655 nan 8.290 nan 0.000 0.522 89 R N -1.751 118.921 120.500 0.287 0.000 2.752 89 R HA 0.778 5.116 4.340 -0.002 0.000 0.271 89 R C -1.004 175.402 176.300 0.177 0.000 1.026 89 R CA -0.713 55.474 56.100 0.145 0.000 0.901 89 R CB 1.095 31.409 30.300 0.024 0.000 1.243 89 R HN 0.533 nan 8.270 nan 0.000 0.463 90 T N 1.476 116.044 114.554 0.024 0.000 2.869 90 T HA 0.228 4.577 4.350 -0.002 0.000 0.295 90 T C -0.811 173.753 174.700 -0.225 0.000 0.987 90 T CA -0.176 61.837 62.100 -0.145 0.000 1.109 90 T CB 0.918 69.688 68.868 -0.164 0.000 0.932 90 T HN 0.479 nan 8.240 nan 0.000 0.518 91 Q N 2.201 121.839 119.800 -0.270 0.000 2.271 91 Q HA 0.595 4.934 4.340 -0.002 0.000 0.268 91 Q C -2.032 173.836 176.000 -0.219 0.000 1.021 91 Q CA -0.597 55.067 55.803 -0.232 0.000 0.802 91 Q CB 1.549 30.240 28.738 -0.078 0.000 1.282 91 Q HN 0.476 nan 8.270 nan 0.000 0.431 92 V N 2.559 122.337 119.914 -0.228 0.000 2.525 92 V HA 0.963 5.082 4.120 -0.002 0.000 0.299 92 V C -0.147 175.965 176.094 0.030 0.000 1.034 92 V CA -0.156 62.134 62.300 -0.016 0.000 0.863 92 V CB 1.729 33.634 31.823 0.138 0.000 0.999 92 V HN 0.851 nan 8.190 nan 0.000 0.423 93 G N 2.850 111.686 108.800 0.060 0.000 2.596 93 G HA2 0.668 4.626 3.960 -0.002 0.000 0.296 93 G HA3 0.668 4.626 3.960 -0.002 0.000 0.296 93 G C -0.607 174.297 174.900 0.007 0.000 1.513 93 G CA -0.082 45.043 45.100 0.043 0.000 0.851 93 G HN 1.087 nan 8.290 nan 0.000 0.548 94 A N 0.821 123.606 122.820 -0.059 0.000 2.555 94 A HA 0.393 4.712 4.320 -0.002 0.000 0.233 94 A C 1.147 178.648 177.584 -0.138 0.000 1.060 94 A CA 0.591 52.496 52.037 -0.220 0.000 0.759 94 A CB -0.015 18.606 19.000 -0.631 0.000 0.995 94 A HN 1.552 nan 8.150 nan 0.000 0.506 95 F N 0.941 120.753 119.950 -0.230 0.000 2.091 95 F HA -0.212 4.314 4.527 -0.002 0.000 0.299 95 F C 2.082 177.817 175.800 -0.108 0.000 1.103 95 F CA 2.577 60.504 58.000 -0.122 0.000 1.228 95 F CB -0.054 38.898 39.000 -0.080 0.000 0.984 95 F HN 0.846 nan 8.300 nan 0.000 0.477 96 E N -0.371 119.864 120.200 0.057 0.000 2.204 96 E HA -0.283 4.066 4.350 -0.002 0.000 0.195 96 E C 1.863 178.442 176.600 -0.034 0.000 0.990 96 E CA 1.323 57.758 56.400 0.060 0.000 0.821 96 E CB -0.142 29.670 29.700 0.186 0.000 0.750 96 E HN 0.434 nan 8.360 nan 0.000 0.477 97 E N 0.008 120.159 120.200 -0.080 0.000 2.385 97 E HA 0.008 4.357 4.350 -0.002 0.000 0.194 97 E C -0.296 176.280 176.600 -0.041 0.000 1.013 97 E CA 0.331 56.715 56.400 -0.026 0.000 0.866 97 E CB 0.236 29.936 29.700 -0.001 0.000 0.832 97 E HN -0.020 nan 8.360 nan 0.000 0.500 98 T N 1.692 116.179 114.554 -0.112 0.000 2.799 98 T HA 0.146 4.495 4.350 -0.002 0.000 0.296 98 T C 0.162 174.785 174.700 -0.128 0.000 0.947 98 T CA 0.251 62.283 62.100 -0.112 0.000 1.141 98 T CB 0.700 69.462 68.868 -0.176 0.000 0.891 98 T HN 0.261 nan 8.240 nan 0.000 0.533 99 T N 0.489 114.998 114.554 -0.075 0.000 2.868 99 T HA 0.207 4.556 4.350 -0.002 0.000 0.292 99 T C 1.339 175.986 174.700 -0.089 0.000 1.028 99 T CA -0.816 61.239 62.100 -0.074 0.000 1.059 99 T CB 1.078 69.915 68.868 -0.052 0.000 0.991 99 T HN 0.684 nan 8.240 nan 0.000 0.531 100 E N 0.794 120.947 120.200 -0.079 0.000 2.118 100 E HA -0.223 4.125 4.350 -0.002 0.000 0.195 100 E C 2.286 178.855 176.600 -0.053 0.000 0.992 100 E CA 0.886 57.245 56.400 -0.069 0.000 0.804 100 E CB -0.061 29.604 29.700 -0.058 0.000 0.741 100 E HN 0.669 nan 8.360 nan 0.000 0.458 101 R N 0.511 120.977 120.500 -0.057 0.000 2.073 101 R HA -0.185 4.154 4.340 -0.002 0.000 0.234 101 R C 2.032 178.290 176.300 -0.071 0.000 1.134 101 R CA 1.943 58.008 56.100 -0.059 0.000 0.952 101 R CB -0.147 30.113 30.300 -0.066 0.000 0.850 101 R HN 0.286 nan 8.270 nan 0.000 0.433 102 E N 0.387 120.530 120.200 -0.095 0.000 2.085 102 E HA -0.228 4.121 4.350 -0.002 0.000 0.194 102 E C 1.964 178.521 176.600 -0.070 0.000 0.994 102 E CA 1.368 57.697 56.400 -0.119 0.000 0.801 102 E CB -0.152 29.470 29.700 -0.131 0.000 0.743 102 E HN 0.166 nan 8.360 nan 0.000 0.453 103 L N 1.147 122.351 121.223 -0.032 0.000 2.017 103 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 103 L C 2.144 179.117 176.870 0.172 0.000 1.073 103 L CA 1.721 56.593 54.840 0.055 0.000 0.745 103 L CB -0.134 41.946 42.059 0.036 0.000 0.894 103 L HN -0.069 nan 8.230 nan 0.000 0.432 104 R N -0.478 120.080 120.500 0.097 0.000 2.073 104 R HA -0.153 4.186 4.340 -0.002 0.000 0.234 104 R C 1.946 178.324 176.300 0.130 0.000 1.134 104 R CA 1.535 57.714 56.100 0.133 0.000 0.952 104 R CB -0.607 29.718 30.300 0.043 0.000 0.850 104 R HN 0.420 nan 8.270 nan 0.000 0.433 105 D N 0.765 121.180 120.400 0.025 0.000 2.149 105 D HA -0.162 4.477 4.640 -0.002 0.000 0.198 105 D C 1.807 178.059 176.300 -0.081 0.000 0.990 105 D CA 0.935 54.918 54.000 -0.029 0.000 0.839 105 D CB -0.140 40.608 40.800 -0.087 0.000 0.948 105 D HN 0.039 nan 8.370 nan 0.000 0.460 106 L N -0.449 120.699 121.223 -0.124 0.000 2.056 106 L HA -0.062 4.277 4.340 -0.002 0.000 0.207 106 L C 2.009 178.673 176.870 -0.344 0.000 1.078 106 L CA 1.252 55.898 54.840 -0.323 0.000 0.749 106 L CB -0.515 41.344 42.059 -0.333 0.000 0.901 106 L HN -0.078 nan 8.230 nan 0.000 0.433 107 F N -0.260 119.599 119.950 -0.150 0.000 2.216 107 F HA -0.169 4.357 4.527 -0.002 0.000 0.300 107 F C 2.480 178.229 175.800 -0.085 0.000 1.085 107 F CA 1.116 59.020 58.000 -0.160 0.000 1.326 107 F CB -0.263 38.671 39.000 -0.110 0.000 1.027 107 F HN 0.114 nan 8.300 nan 0.000 0.497 108 E N 0.299 120.644 120.200 0.241 0.000 2.051 108 E HA -0.196 4.153 4.350 -0.002 0.000 0.192 108 E C 2.492 179.143 176.600 0.084 0.000 0.991 108 E CA 1.128 57.680 56.400 0.253 0.000 0.799 108 E CB -0.719 29.066 29.700 0.142 0.000 0.748 108 E HN 0.396 nan 8.360 nan 0.000 0.449 109 L N -0.324 120.870 121.223 -0.049 0.000 2.027 109 L HA -0.158 4.180 4.340 -0.002 0.000 0.206 109 L C 2.283 179.147 176.870 -0.009 0.000 1.074 109 L CA 1.256 56.048 54.840 -0.082 0.000 0.745 109 L CB -0.259 41.659 42.059 -0.236 0.000 0.898 109 L HN 0.246 nan 8.230 nan 0.000 0.433 110 H N -2.582 116.390 119.070 -0.165 0.000 2.562 110 H HA 0.067 4.622 4.556 -0.002 0.000 0.267 110 H C 1.522 176.702 175.328 -0.248 0.000 0.959 110 H CA 0.276 56.179 56.048 -0.241 0.000 1.204 110 H CB 0.958 30.486 29.762 -0.390 0.000 1.430 110 H HN 0.109 nan 8.280 nan 0.000 0.545 111 V N -1.010 118.824 119.914 -0.133 0.000 3.278 111 V HA -0.056 4.063 4.120 -0.002 0.000 0.215 111 V C 1.359 177.335 176.094 -0.196 0.000 1.287 111 V CA 0.261 62.418 62.300 -0.238 0.000 1.302 111 V CB -0.481 31.119 31.823 -0.372 0.000 1.228 111 V HN 0.117 nan 8.190 nan 0.000 0.523 112 F N 2.438 122.423 119.950 0.058 0.000 2.113 112 F HA 0.066 4.592 4.527 -0.002 0.000 0.297 112 F C 2.480 178.285 175.800 0.009 0.000 1.103 112 F CA 1.721 59.738 58.000 0.030 0.000 1.248 112 F CB -1.462 37.554 39.000 0.026 0.000 0.999 112 F HN 0.216 nan 8.300 nan 0.000 0.475 113 G N 0.712 109.614 108.800 0.170 0.000 2.480 113 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.216 113 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.216 113 G C -0.653 174.275 174.900 0.047 0.000 1.200 113 G CA 0.900 46.053 45.100 0.088 0.000 0.782 113 G HN 0.236 nan 8.290 nan 0.000 0.554 114 P HA -0.062 nan 4.420 nan 0.000 0.215 114 P C 2.204 179.502 177.300 -0.003 0.000 1.153 114 P CA 2.056 65.152 63.100 -0.006 0.000 0.853 114 P CB -0.196 31.485 31.700 -0.032 0.000 0.788 115 A N -0.265 122.562 122.820 0.011 0.000 1.908 115 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 115 A C 2.426 180.029 177.584 0.033 0.000 1.181 115 A CA 1.831 53.882 52.037 0.023 0.000 0.627 115 A CB -1.208 17.823 19.000 0.051 0.000 0.818 115 A HN 0.039 nan 8.150 nan 0.000 0.445 116 R N -1.104 119.427 120.500 0.051 0.000 2.075 116 R HA -0.077 4.262 4.340 -0.002 0.000 0.232 116 R C 2.043 178.350 176.300 0.011 0.000 1.126 116 R CA 1.479 57.600 56.100 0.035 0.000 0.963 116 R CB -0.333 29.994 30.300 0.044 0.000 0.858 116 R HN 0.444 nan 8.270 nan 0.000 0.435 117 L N 0.483 121.710 121.223 0.006 0.000 2.093 117 L HA -0.078 4.261 4.340 -0.002 0.000 0.208 117 L C 1.809 178.665 176.870 -0.023 0.000 1.085 117 L CA 1.964 56.798 54.840 -0.009 0.000 0.755 117 L CB -0.603 41.448 42.059 -0.012 0.000 0.904 117 L HN 0.134 nan 8.230 nan 0.000 0.435 118 T N -0.523 114.017 114.554 -0.024 0.000 2.708 118 T HA -0.181 4.168 4.350 -0.002 0.000 0.266 118 T C 2.025 176.705 174.700 -0.032 0.000 1.037 118 T CA 1.546 63.625 62.100 -0.035 0.000 1.146 118 T CB -0.240 68.608 68.868 -0.034 0.000 0.865 118 T HN 0.321 nan 8.240 nan 0.000 0.435 119 R N 0.792 121.280 120.500 -0.019 0.000 2.105 119 R HA -0.005 4.334 4.340 -0.002 0.000 0.239 119 R C 2.716 179.000 176.300 -0.028 0.000 1.135 119 R CA 1.258 57.345 56.100 -0.021 0.000 0.967 119 R CB -0.405 29.891 30.300 -0.008 0.000 0.861 119 R HN 0.383 nan 8.270 nan 0.000 0.442 120 A N 0.336 123.142 122.820 -0.024 0.000 2.015 120 A HA -0.049 4.270 4.320 -0.002 0.000 0.219 120 A C 1.880 179.443 177.584 -0.035 0.000 1.163 120 A CA 0.985 53.007 52.037 -0.026 0.000 0.646 120 A CB -0.053 18.936 19.000 -0.018 0.000 0.806 120 A HN 0.206 nan 8.150 nan 0.000 0.448 121 L N -1.347 119.850 121.223 -0.044 0.000 2.638 121 L HA 0.129 4.468 4.340 -0.002 0.000 0.232 121 L C 1.925 178.754 176.870 -0.068 0.000 1.099 121 L CA -0.215 54.593 54.840 -0.054 0.000 0.883 121 L CB 0.009 42.032 42.059 -0.060 0.000 1.136 121 L HN 0.221 nan 8.230 nan 0.000 0.492 122 L N 1.197 122.378 121.223 -0.070 0.000 2.012 122 L HA -0.105 4.233 4.340 -0.002 0.000 0.210 122 L C -0.227 176.571 176.870 -0.120 0.000 1.073 122 L CA 2.305 57.091 54.840 -0.089 0.000 0.748 122 L CB -1.529 40.482 42.059 -0.079 0.000 0.891 122 L HN 0.097 nan 8.230 nan 0.000 0.431 123 P HA -0.153 nan 4.420 nan 0.000 0.216 123 P C 0.219 177.448 177.300 -0.118 0.000 1.150 123 P CA 0.786 63.811 63.100 -0.126 0.000 0.837 123 P CB -0.077 31.569 31.700 -0.089 0.000 0.786 127 E N 1.849 121.967 120.200 -0.138 0.000 2.150 127 E HA -0.132 4.217 4.350 -0.002 0.000 0.193 127 E C 1.608 178.187 176.600 -0.035 0.000 0.985 127 E CA 1.557 57.911 56.400 -0.076 0.000 0.814 127 E CB -0.360 29.302 29.700 -0.064 0.000 0.752 127 E HN 0.291 nan 8.360 nan 0.000 0.466 128 R N -1.075 119.404 120.500 -0.035 0.000 2.127 128 R HA 0.119 4.458 4.340 -0.002 0.000 0.217 128 R C 1.648 177.952 176.300 0.005 0.000 1.074 128 R CA 1.136 57.228 56.100 -0.013 0.000 0.991 128 R CB -0.024 30.265 30.300 -0.018 0.000 0.895 128 R HN 0.595 nan 8.270 nan 0.000 0.450 129 G N 0.642 109.450 108.800 0.013 0.000 2.149 129 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.235 129 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.235 129 G C -0.299 174.626 174.900 0.041 0.000 1.018 129 G CA 0.442 45.576 45.100 0.056 0.000 0.728 129 G HN 0.688 nan 8.290 nan 0.000 0.508 130 S N -1.840 113.868 115.700 0.013 0.000 2.567 130 S HA 1.017 5.486 4.470 -0.002 0.000 0.270 130 S C -0.218 174.363 174.600 -0.032 0.000 1.152 130 S CA 0.275 58.473 58.200 -0.002 0.000 0.835 130 S CB 2.177 65.374 63.200 -0.005 0.000 1.115 130 S HN 2.443 nan 8.310 nan 0.000 0.459 131 G N 0.258 109.027 108.800 -0.052 0.000 2.352 131 G HA2 0.458 4.417 3.960 -0.002 0.000 0.305 131 G HA3 0.458 4.417 3.960 -0.002 0.000 0.305 131 G C -1.419 173.413 174.900 -0.113 0.000 1.537 131 G CA -0.505 44.538 45.100 -0.095 0.000 0.959 131 G HN 1.114 nan 8.290 nan 0.000 0.668 132 S N -0.915 114.676 115.700 -0.181 0.000 2.557 132 S HA 0.709 5.178 4.470 -0.002 0.000 0.291 132 S C -0.323 174.149 174.600 -0.213 0.000 1.116 132 S CA -0.624 57.459 58.200 -0.196 0.000 0.992 132 S CB 1.952 64.991 63.200 -0.268 0.000 1.028 132 S HN 1.050 nan 8.310 nan 0.000 0.484 133 V N 3.653 123.477 119.914 -0.149 0.000 2.357 133 V HA 0.460 4.579 4.120 -0.002 0.000 0.284 133 V C -0.540 175.483 176.094 -0.118 0.000 1.018 133 V CA -0.640 61.579 62.300 -0.135 0.000 0.841 133 V CB 1.483 33.251 31.823 -0.091 0.000 0.991 133 V HN 0.677 nan 8.190 nan 0.000 0.437 134 V N 4.962 124.796 119.914 -0.134 0.000 2.334 134 V HA 0.392 4.511 4.120 -0.002 0.000 0.281 134 V C -0.003 176.047 176.094 -0.073 0.000 1.016 134 V CA -0.628 61.615 62.300 -0.094 0.000 0.832 134 V CB 1.200 32.959 31.823 -0.106 0.000 0.999 134 V HN 0.918 nan 8.190 nan 0.000 0.439 135 N N 5.175 123.843 118.700 -0.053 0.000 2.444 135 N HA 0.451 5.190 4.740 -0.002 0.000 0.262 135 N C -0.768 174.720 175.510 -0.038 0.000 0.974 135 N CA -0.801 52.215 53.050 -0.057 0.000 0.933 135 N CB 1.443 39.890 38.487 -0.068 0.000 1.137 135 N HN 0.445 nan 8.380 nan 0.000 0.498 136 I N 2.026 122.576 120.570 -0.034 0.000 2.347 136 I HA 0.060 4.229 4.170 -0.002 0.000 0.294 136 I C 1.022 177.099 176.117 -0.066 0.000 1.090 136 I CA 0.594 61.906 61.300 0.019 0.000 1.314 136 I CB -0.019 38.027 38.000 0.076 0.000 1.423 136 I HN 0.532 nan 8.210 nan 0.000 0.503 137 S N 4.756 120.419 115.700 -0.062 0.000 3.884 137 S HA 0.669 5.138 4.470 -0.002 0.000 0.212 137 S C 0.173 174.690 174.600 -0.138 0.000 1.037 137 S CA -0.069 58.032 58.200 -0.166 0.000 1.611 137 S CB 1.219 64.333 63.200 -0.143 0.000 0.898 137 S HN 0.693 nan 8.310 nan 0.000 0.672 138 S N -1.595 114.015 115.700 -0.150 0.000 2.611 138 S HA 0.309 4.778 4.470 -0.002 0.000 0.270 138 S C 0.200 174.706 174.600 -0.156 0.000 1.131 138 S CA -0.015 58.069 58.200 -0.194 0.000 0.826 138 S CB -0.166 62.886 63.200 -0.247 0.000 1.095 138 S HN 0.791 nan 8.310 nan 0.000 0.461 139 F N 1.301 121.294 119.950 0.073 0.000 2.287 139 F HA 0.205 4.730 4.527 -0.002 0.000 0.301 139 F C 1.884 177.705 175.800 0.034 0.000 1.069 139 F CA 1.479 59.521 58.000 0.070 0.000 1.372 139 F CB -1.106 37.974 39.000 0.133 0.000 1.056 139 F HN 0.552 nan 8.300 nan 0.000 0.523 140 G N 0.241 108.828 108.800 -0.355 0.000 2.679 140 G HA2 0.040 3.999 3.960 -0.002 0.000 0.212 140 G HA3 0.040 3.999 3.960 -0.002 0.000 0.212 140 G C 1.760 176.538 174.900 -0.204 0.000 1.137 140 G CA 0.347 45.361 45.100 -0.142 0.000 0.787 140 G HN 0.645 nan 8.290 nan 0.000 0.534 141 G N -0.415 108.259 108.800 -0.210 0.000 2.679 141 G HA2 0.009 3.967 3.960 -0.002 0.000 0.212 141 G HA3 0.009 3.967 3.960 -0.002 0.000 0.212 141 G C 1.436 176.260 174.900 -0.128 0.000 1.137 141 G CA 0.400 45.383 45.100 -0.197 0.000 0.787 141 G HN 0.526 nan 8.290 nan 0.000 0.534 142 Q N -1.362 118.371 119.800 -0.112 0.000 2.211 142 Q HA 0.345 4.684 4.340 -0.002 0.000 0.242 142 Q C -0.085 175.684 176.000 -0.386 0.000 0.825 142 Q CA -0.103 55.605 55.803 -0.159 0.000 0.951 142 Q CB 0.899 29.579 28.738 -0.096 0.000 1.130 142 Q HN 0.494 nan 8.270 nan 0.000 0.496 143 L N -4.543 116.516 121.223 -0.273 0.000 2.540 143 L HA 0.840 5.179 4.340 -0.002 0.000 0.256 143 L C -0.820 176.024 176.870 -0.044 0.000 1.001 143 L CA -0.740 53.935 54.840 -0.275 0.000 0.843 143 L CB 2.119 43.995 42.059 -0.304 0.000 1.436 143 L HN -0.246 nan 8.230 nan 0.000 0.410 144 S N -0.338 115.376 115.700 0.025 0.000 2.685 144 S HA 0.976 5.445 4.470 -0.002 0.000 0.282 144 S C -1.433 173.201 174.600 0.056 0.000 1.159 144 S CA -0.320 57.833 58.200 -0.078 0.000 0.833 144 S CB 1.341 64.513 63.200 -0.047 0.000 1.151 144 S HN 0.935 nan 8.310 nan 0.000 0.485 145 F N -0.689 119.357 119.950 0.160 0.000 3.052 145 F HA 0.810 5.336 4.527 -0.002 0.000 0.323 145 F C -0.293 175.580 175.800 0.122 0.000 1.178 145 F CA -1.276 56.787 58.000 0.104 0.000 0.892 145 F CB 0.339 39.363 39.000 0.041 0.000 1.416 145 F HN 0.656 nan 8.300 nan 0.000 0.488 146 A N 0.658 123.717 122.820 0.398 0.000 2.584 146 A HA 0.394 4.713 4.320 -0.002 0.000 0.239 146 A C 1.439 179.178 177.584 0.259 0.000 1.043 146 A CA 1.157 53.355 52.037 0.269 0.000 0.756 146 A CB -1.318 17.825 19.000 0.239 0.000 0.963 146 A HN 2.493 nan 8.150 nan 0.000 0.511 147 G N 1.117 110.020 108.800 0.171 0.000 2.212 147 G HA2 -0.325 3.633 3.960 -0.002 0.000 0.266 147 G HA3 -0.325 3.633 3.960 -0.002 0.000 0.266 147 G C 0.497 175.527 174.900 0.216 0.000 0.978 147 G CA 0.888 46.087 45.100 0.166 0.000 0.632 147 G HN 1.030 nan 8.290 nan 0.000 0.537 148 F N 1.589 121.472 119.950 -0.112 0.000 2.653 148 F HA 0.227 4.752 4.527 -0.002 0.000 0.304 148 F C 2.384 178.102 175.800 -0.137 0.000 1.092 148 F CA 0.789 58.653 58.000 -0.227 0.000 1.279 148 F CB 0.450 39.056 39.000 -0.655 0.000 1.044 148 F HN 0.293 nan 8.300 nan 0.000 0.564 149 S N 0.381 116.105 115.700 0.041 0.000 2.356 149 S HA -0.236 4.233 4.470 -0.002 0.000 0.223 149 S C 2.252 176.847 174.600 -0.008 0.000 1.032 149 S CA 1.121 59.353 58.200 0.053 0.000 1.005 149 S CB -0.674 62.652 63.200 0.210 0.000 0.867 149 S HN 0.287 nan 8.310 nan 0.000 0.449 150 A N 0.584 123.385 122.820 -0.032 0.000 1.898 150 A HA 0.034 4.352 4.320 -0.002 0.000 0.216 150 A C 2.095 179.539 177.584 -0.233 0.000 1.181 150 A CA 1.423 53.410 52.037 -0.085 0.000 0.620 150 A CB -1.296 17.661 19.000 -0.072 0.000 0.819 150 A HN 0.649 nan 8.150 nan 0.000 0.442 151 Y N 1.286 121.331 120.300 -0.425 0.000 2.097 151 Y HA -0.220 4.329 4.550 -0.002 0.000 0.282 151 Y C 2.806 178.350 175.900 -0.593 0.000 1.152 151 Y CA 2.037 59.788 58.100 -0.580 0.000 1.136 151 Y CB -0.426 37.454 38.460 -0.966 0.000 0.975 151 Y HN 0.302 nan 8.280 nan 0.000 0.498 152 S N 0.361 115.754 115.700 -0.511 0.000 2.370 152 S HA -0.244 4.225 4.470 -0.002 0.000 0.226 152 S C 2.259 176.656 174.600 -0.338 0.000 1.033 152 S CA 1.083 59.036 58.200 -0.412 0.000 1.011 152 S CB -0.910 62.152 63.200 -0.229 0.000 0.852 152 S HN 0.652 nan 8.310 nan 0.000 0.457 153 A N 1.689 124.361 122.820 -0.246 0.000 1.908 153 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 153 A C 2.475 179.863 177.584 -0.327 0.000 1.181 153 A CA 2.394 54.348 52.037 -0.138 0.000 0.627 153 A CB -1.563 17.485 19.000 0.079 0.000 0.818 153 A HN 0.669 nan 8.150 nan 0.000 0.445 154 T N -2.616 111.521 114.554 -0.695 0.000 2.777 154 T HA -0.103 4.246 4.350 -0.002 0.000 0.266 154 T C 1.817 176.188 174.700 -0.548 0.000 1.040 154 T CA 1.413 62.993 62.100 -0.867 0.000 1.141 154 T CB -0.191 68.174 68.868 -0.840 0.000 0.868 154 T HN 0.285 nan 8.240 nan 0.000 0.444 155 K N 1.771 121.805 120.400 -0.610 0.000 2.103 155 K HA 0.293 4.612 4.320 -0.002 0.000 0.204 155 K C 2.704 179.111 176.600 -0.322 0.000 1.052 155 K CA 1.263 57.230 56.287 -0.534 0.000 0.945 155 K CB -1.078 31.015 32.500 -0.678 0.000 0.722 155 K HN 0.527 nan 8.250 nan 0.000 0.443 156 A N 1.515 124.178 122.820 -0.262 0.000 1.902 156 A HA -0.071 4.248 4.320 -0.002 0.000 0.217 156 A C 2.418 179.935 177.584 -0.111 0.000 1.181 156 A CA 1.987 53.933 52.037 -0.152 0.000 0.623 156 A CB -0.594 18.342 19.000 -0.107 0.000 0.818 156 A HN 0.274 nan 8.150 nan 0.000 0.443 157 A N -0.323 122.433 122.820 -0.106 0.000 1.883 157 A HA -0.086 4.233 4.320 -0.002 0.000 0.217 157 A C 2.173 179.698 177.584 -0.098 0.000 1.186 157 A CA 1.769 53.771 52.037 -0.059 0.000 0.624 157 A CB -0.683 18.331 19.000 0.022 0.000 0.822 157 A HN 0.770 nan 8.150 nan 0.000 0.444 158 L N -0.032 121.098 121.223 -0.154 0.000 2.083 158 L HA -0.155 4.184 4.340 -0.002 0.000 0.209 158 L C 2.247 179.051 176.870 -0.110 0.000 1.083 158 L CA 2.302 57.056 54.840 -0.144 0.000 0.752 158 L CB -0.478 41.465 42.059 -0.194 0.000 0.899 158 L HN 0.493 nan 8.230 nan 0.000 0.433 159 E N -0.848 119.283 120.200 -0.114 0.000 2.110 159 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 159 E C 2.086 178.655 176.600 -0.050 0.000 0.988 159 E CA 1.137 57.490 56.400 -0.078 0.000 0.804 159 E CB -0.108 29.547 29.700 -0.076 0.000 0.745 159 E HN 0.593 nan 8.360 nan 0.000 0.458 160 Q N 0.412 120.183 119.800 -0.047 0.000 2.137 160 Q HA -0.017 4.322 4.340 -0.002 0.000 0.198 160 Q C 2.437 178.424 176.000 -0.023 0.000 0.960 160 Q CA 0.596 56.383 55.803 -0.026 0.000 0.847 160 Q CB -0.228 28.499 28.738 -0.018 0.000 0.915 160 Q HN 0.345 nan 8.270 nan 0.000 0.448 161 L N 0.455 121.658 121.223 -0.033 0.000 2.042 161 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 161 L C 2.348 179.205 176.870 -0.023 0.000 1.076 161 L CA 1.264 56.088 54.840 -0.026 0.000 0.749 161 L CB -0.454 41.583 42.059 -0.037 0.000 0.893 161 L HN 0.120 nan 8.230 nan 0.000 0.432 162 S N -0.704 114.977 115.700 -0.032 0.000 2.368 162 S HA -0.174 4.294 4.470 -0.002 0.000 0.225 162 S C 1.805 176.396 174.600 -0.015 0.000 1.030 162 S CA 1.111 59.294 58.200 -0.027 0.000 0.999 162 S CB -0.188 62.990 63.200 -0.036 0.000 0.844 162 S HN 0.434 nan 8.310 nan 0.000 0.459 163 E N 0.823 121.015 120.200 -0.012 0.000 2.031 163 E HA -0.112 4.236 4.350 -0.002 0.000 0.193 163 E C 2.437 179.037 176.600 0.001 0.000 0.994 163 E CA 1.023 57.421 56.400 -0.004 0.000 0.800 163 E CB -0.497 29.202 29.700 -0.001 0.000 0.752 163 E HN 0.555 nan 8.360 nan 0.000 0.447 164 G N 1.790 110.591 108.800 0.001 0.000 2.459 164 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.217 164 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.217 164 G C 1.586 176.493 174.900 0.011 0.000 1.183 164 G CA 0.908 46.012 45.100 0.006 0.000 0.776 164 G HN 0.175 nan 8.290 nan 0.000 0.552 165 L N 1.532 122.760 121.223 0.009 0.000 1.990 165 L HA 0.004 4.343 4.340 -0.002 0.000 0.213 165 L C 3.132 180.016 176.870 0.023 0.000 1.072 165 L CA 2.471 57.321 54.840 0.017 0.000 0.755 165 L CB -0.886 41.176 42.059 0.005 0.000 0.889 165 L HN 0.273 nan 8.230 nan 0.000 0.432 166 A N -0.757 122.070 122.820 0.011 0.000 1.892 166 A HA -0.343 3.976 4.320 -0.002 0.000 0.218 166 A C 2.145 179.736 177.584 0.012 0.000 1.188 166 A CA 2.205 54.248 52.037 0.011 0.000 0.631 166 A CB -1.230 17.772 19.000 0.003 0.000 0.822 166 A HN 0.614 nan 8.150 nan 0.000 0.447 167 D N -0.668 119.737 120.400 0.008 0.000 2.149 167 D HA -0.136 4.503 4.640 -0.002 0.000 0.198 167 D C 1.896 178.196 176.300 0.000 0.000 0.990 167 D CA 1.610 55.611 54.000 0.001 0.000 0.839 167 D CB -0.185 40.616 40.800 0.001 0.000 0.948 167 D HN 0.668 nan 8.370 nan 0.000 0.460 168 E N -0.883 119.331 120.200 0.025 0.000 2.230 168 E HA -0.046 4.303 4.350 -0.002 0.000 0.192 168 E C 1.959 178.618 176.600 0.098 0.000 0.987 168 E CA 0.860 57.291 56.400 0.050 0.000 0.841 168 E CB 0.462 30.209 29.700 0.077 0.000 0.783 168 E HN 0.357 nan 8.360 nan 0.000 0.481 169 V N -3.282 116.703 119.914 0.120 0.000 3.661 169 V HA 0.370 4.489 4.120 -0.002 0.000 0.271 169 V C 2.041 178.207 176.094 0.120 0.000 1.315 169 V CA 0.489 62.948 62.300 0.265 0.000 1.072 169 V CB 0.356 32.324 31.823 0.242 0.000 0.830 169 V HN 0.114 nan 8.190 nan 0.000 0.443 170 A N 1.797 124.626 122.820 0.015 0.000 1.940 170 A HA -0.130 4.189 4.320 -0.002 0.000 0.221 170 A C 0.624 178.152 177.584 -0.093 0.000 1.190 170 A CA 2.642 54.663 52.037 -0.026 0.000 0.647 170 A CB -2.045 16.934 19.000 -0.035 0.000 0.821 170 A HN 0.647 nan 8.150 nan 0.000 0.457 171 P HA -0.048 nan 4.420 nan 0.000 0.225 171 P C 0.583 177.655 177.300 -0.380 0.000 1.148 171 P CA 0.790 63.669 63.100 -0.369 0.000 0.779 171 P CB -0.158 31.187 31.700 -0.591 0.000 0.780 172 F N -1.886 118.056 119.950 -0.013 0.000 2.727 172 F HA 0.354 4.880 4.527 -0.002 0.000 0.302 172 F C 1.735 177.524 175.800 -0.018 0.000 1.097 172 F CA 0.262 58.253 58.000 -0.015 0.000 1.330 172 F CB -0.220 38.769 39.000 -0.018 0.000 1.084 172 F HN -0.042 nan 8.300 nan 0.000 0.578 173 G N 1.471 110.333 108.800 0.103 0.000 2.143 173 G HA2 -0.307 3.651 3.960 -0.002 0.000 0.249 173 G HA3 -0.307 3.651 3.960 -0.002 0.000 0.249 173 G C 0.157 175.088 174.900 0.052 0.000 0.981 173 G CA -0.237 44.898 45.100 0.058 0.000 0.665 173 G HN 0.309 nan 8.290 nan 0.000 0.528 174 I N 0.836 121.453 120.570 0.078 0.000 2.395 174 I HA 0.306 4.475 4.170 -0.002 0.000 0.289 174 I C 0.633 176.758 176.117 0.014 0.000 1.023 174 I CA -0.337 60.987 61.300 0.040 0.000 1.350 174 I CB 1.074 39.108 38.000 0.057 0.000 1.409 174 I HN -0.039 nan 8.210 nan 0.000 0.507 175 K N 5.314 125.703 120.400 -0.017 0.000 2.172 175 K HA 0.590 4.909 4.320 -0.002 0.000 0.276 175 K C -1.072 175.505 176.600 -0.037 0.000 1.013 175 K CA -0.599 55.674 56.287 -0.025 0.000 0.913 175 K CB 1.978 34.457 32.500 -0.034 0.000 1.055 175 K HN 0.291 nan 8.250 nan 0.000 0.461 176 V N 4.480 124.379 119.914 -0.025 0.000 2.444 176 V HA 0.333 4.451 4.120 -0.002 0.000 0.294 176 V C -1.167 174.914 176.094 -0.023 0.000 1.022 176 V CA -0.906 61.376 62.300 -0.030 0.000 0.850 176 V CB 1.421 33.233 31.823 -0.018 0.000 0.992 176 V HN 0.528 nan 8.190 nan 0.000 0.426 177 L N 6.970 128.176 121.223 -0.029 0.000 2.372 177 L HA 0.663 5.001 4.340 -0.002 0.000 0.274 177 L C -0.675 176.191 176.870 -0.006 0.000 0.988 177 L CA 0.042 54.876 54.840 -0.009 0.000 0.833 177 L CB 1.471 43.527 42.059 -0.003 0.000 1.236 177 L HN 0.561 nan 8.230 nan 0.000 0.410 178 I N 5.911 126.484 120.570 0.005 0.000 2.304 178 I HA 0.351 4.520 4.170 -0.002 0.000 0.291 178 I C -0.489 175.650 176.117 0.037 0.000 1.018 178 I CA -0.664 60.639 61.300 0.004 0.000 1.260 178 I CB 1.410 39.406 38.000 -0.006 0.000 1.390 178 I HN 0.267 nan 8.210 nan 0.000 0.475 179 V N 6.485 126.433 119.914 0.057 0.000 2.427 179 V HA 0.275 4.394 4.120 -0.002 0.000 0.286 179 V C 0.024 176.185 176.094 0.112 0.000 1.034 179 V CA -0.541 61.832 62.300 0.122 0.000 0.893 179 V CB 1.431 33.377 31.823 0.205 0.000 0.982 179 V HN 0.703 nan 8.190 nan 0.000 0.452 180 E N 6.442 126.714 120.200 0.120 0.000 2.795 180 E HA 0.304 4.653 4.350 -0.002 0.000 0.226 180 E C -2.674 173.996 176.600 0.117 0.000 1.088 180 E CA -1.518 54.940 56.400 0.096 0.000 0.812 180 E CB 1.732 31.493 29.700 0.102 0.000 1.328 180 E HN 0.511 nan 8.360 nan 0.000 0.410 181 P HA 0.206 nan 4.420 nan 0.000 0.280 181 P C 0.125 177.383 177.300 -0.069 0.000 1.272 181 P CA -0.181 62.875 63.100 -0.073 0.000 0.819 181 P CB 1.585 33.127 31.700 -0.263 0.000 1.122 182 G N -0.324 108.366 108.800 -0.184 0.000 2.695 182 G HA2 0.543 4.502 3.960 -0.002 0.000 0.213 182 G HA3 0.543 4.502 3.960 -0.002 0.000 0.213 182 G C -0.626 174.039 174.900 -0.391 0.000 1.406 182 G CA -0.546 44.550 45.100 -0.007 0.000 1.049 182 G HN 0.631 nan 8.290 nan 0.000 0.573 183 A N -1.057 121.638 122.820 -0.209 0.000 2.388 183 A HA 0.641 4.960 4.320 -0.002 0.000 0.257 183 A C -1.169 176.216 177.584 -0.331 0.000 1.095 183 A CA -0.124 51.775 52.037 -0.230 0.000 0.791 183 A CB 0.048 19.034 19.000 -0.023 0.000 1.029 183 A HN 0.303 nan 8.150 nan 0.000 0.489 184 F N 0.164 120.119 119.950 0.009 0.000 2.538 184 F HA 0.654 5.181 4.527 -0.000 0.000 0.325 184 F C 1.162 176.990 175.800 0.048 0.000 1.066 184 F CA -0.396 57.603 58.000 -0.000 0.000 0.946 184 F CB 1.132 40.104 39.000 -0.047 0.000 1.199 184 F HN 0.835 nan 8.300 nan 0.000 0.473 185 R N -0.653 120.017 120.500 0.283 0.000 2.585 185 R HA 0.386 4.725 4.340 -0.002 0.000 0.275 185 R C 0.658 177.087 176.300 0.215 0.000 1.018 185 R CA 0.526 56.742 56.100 0.193 0.000 1.072 185 R CB -1.212 29.178 30.300 0.150 0.000 0.953 185 R HN 0.862 nan 8.270 nan 0.000 0.419 186 T N -1.585 113.070 114.554 0.167 0.000 3.215 186 T HA 0.062 4.411 4.350 -0.002 0.000 0.271 186 T C 1.125 175.898 174.700 0.122 0.000 1.012 186 T CA -0.018 62.186 62.100 0.173 0.000 0.899 186 T CB 0.068 69.025 68.868 0.148 0.000 1.089 186 T HN 0.647 nan 8.240 nan 0.000 0.552 187 N N 2.132 120.886 118.700 0.090 0.000 2.004 187 N HA -0.039 4.700 4.740 -0.002 0.000 0.196 187 N C 2.148 177.632 175.510 -0.044 0.000 1.064 187 N CA 2.589 55.651 53.050 0.021 0.000 0.855 187 N CB -0.767 37.724 38.487 0.006 0.000 1.056 187 N HN 0.507 nan 8.380 nan 0.000 0.423 188 L N -1.890 119.234 121.223 -0.165 0.000 2.253 188 L HA 0.301 4.640 4.340 -0.002 0.000 0.205 188 L C 2.022 178.714 176.870 -0.297 0.000 1.078 188 L CA 1.038 55.683 54.840 -0.326 0.000 0.805 188 L CB -1.483 40.225 42.059 -0.585 0.000 0.963 188 L HN 0.162 nan 8.230 nan 0.000 0.459 189 F N 0.756 120.732 119.950 0.043 0.000 2.710 189 F HA 0.500 5.025 4.527 -0.003 0.000 0.298 189 F C 1.730 177.566 175.800 0.060 0.000 1.137 189 F CA 0.256 58.285 58.000 0.049 0.000 1.444 189 F CB -0.642 38.389 39.000 0.052 0.000 1.111 189 F HN 0.462 nan 8.300 nan 0.000 0.580 190 G N 0.242 109.156 108.800 0.190 0.000 2.741 190 G HA2 0.165 4.123 3.960 -0.002 0.000 0.222 190 G HA3 0.165 4.123 3.960 -0.002 0.000 0.222 190 G C -0.472 174.535 174.900 0.178 0.000 1.364 190 G CA -0.342 44.849 45.100 0.150 0.000 0.866 190 G HN 0.520 nan 8.290 nan 0.000 0.555 191 K N -0.755 119.733 120.400 0.148 0.000 2.385 191 K HA 0.962 5.280 4.320 -0.002 0.000 0.248 191 K C 0.646 177.328 176.600 0.136 0.000 0.955 191 K CA 0.606 56.984 56.287 0.152 0.000 0.816 191 K CB 1.538 34.121 32.500 0.137 0.000 1.250 191 K HN 2.329 nan 8.250 nan 0.000 0.434 192 G N -0.169 108.715 108.800 0.139 0.000 2.562 192 G HA2 0.556 4.515 3.960 -0.002 0.000 0.275 192 G HA3 0.556 4.515 3.960 -0.002 0.000 0.275 192 G C 0.445 175.409 174.900 0.107 0.000 1.196 192 G CA 0.179 45.351 45.100 0.121 0.000 0.908 192 G HN 1.428 nan 8.290 nan 0.000 0.524 193 A N -0.714 122.160 122.820 0.090 0.000 2.483 193 A HA 0.596 4.915 4.320 -0.002 0.000 0.238 193 A C 0.585 178.209 177.584 0.067 0.000 1.070 193 A CA 0.706 52.792 52.037 0.082 0.000 0.770 193 A CB 0.199 19.236 19.000 0.063 0.000 1.008 193 A HN 2.045 nan 8.150 nan 0.000 0.497 194 A N 0.801 123.664 122.820 0.073 0.000 2.455 194 A HA 0.614 4.933 4.320 -0.002 0.000 0.300 194 A C -1.350 176.200 177.584 -0.056 0.000 1.040 194 A CA -0.341 51.672 52.037 -0.040 0.000 0.697 194 A CB 0.977 20.009 19.000 0.052 0.000 1.265 194 A HN 1.304 nan 8.150 nan 0.000 0.407 195 Y N 1.431 121.483 120.300 -0.413 0.000 2.376 195 Y HA 0.729 5.278 4.550 -0.002 0.000 0.340 195 Y C -1.768 173.798 175.900 -0.556 0.000 0.965 195 Y CA -1.347 56.575 58.100 -0.296 0.000 1.078 195 Y CB 1.418 39.784 38.460 -0.156 0.000 1.193 195 Y HN 0.527 nan 8.280 nan 0.000 0.452 196 F N 3.570 123.064 119.950 -0.761 0.000 2.460 196 F HA 0.420 4.946 4.527 -0.002 0.000 0.341 196 F C 0.481 175.838 175.800 -0.737 0.000 1.130 196 F CA -0.760 56.932 58.000 -0.512 0.000 0.962 196 F CB 1.719 40.564 39.000 -0.257 0.000 1.171 196 F HN 0.364 nan 8.300 nan 0.000 0.436 197 S N 1.644 117.178 115.700 -0.277 0.000 2.573 197 S HA -0.016 4.453 4.470 -0.002 0.000 0.277 197 S C 0.148 174.734 174.600 -0.024 0.000 1.346 197 S CA -0.551 57.594 58.200 -0.091 0.000 1.034 197 S CB 0.431 63.667 63.200 0.059 0.000 0.879 197 S HN 0.680 nan 8.310 nan 0.000 0.528 198 E N 1.356 121.565 120.200 0.015 0.000 2.608 198 E HA -0.107 4.242 4.350 -0.002 0.000 0.259 198 E C -0.563 176.076 176.600 0.065 0.000 0.951 198 E CA 0.574 56.999 56.400 0.040 0.000 0.945 198 E CB 0.315 30.050 29.700 0.059 0.000 0.916 198 E HN 0.469 nan 8.360 nan 0.000 0.477 199 E N 3.707 123.947 120.200 0.067 0.000 2.081 199 E HA 0.130 4.479 4.350 -0.002 0.000 0.276 199 E C -0.579 176.083 176.600 0.103 0.000 0.950 199 E CA -0.555 55.904 56.400 0.099 0.000 0.776 199 E CB 0.781 30.531 29.700 0.084 0.000 1.094 199 E HN 0.494 nan 8.360 nan 0.000 0.402 200 N N 2.278 121.066 118.700 0.146 0.000 2.476 200 N HA 0.273 5.012 4.740 -0.002 0.000 0.276 200 N C -2.144 173.422 175.510 0.094 0.000 1.204 200 N CA -1.486 51.632 53.050 0.114 0.000 0.974 200 N CB 0.898 39.454 38.487 0.115 0.000 1.204 200 N HN -0.034 nan 8.380 nan 0.000 0.543 201 P HA -0.068 nan 4.420 nan 0.000 0.220 201 P C 0.907 178.186 177.300 -0.034 0.000 1.148 201 P CA 1.418 64.525 63.100 0.012 0.000 0.803 201 P CB -0.113 31.587 31.700 0.001 0.000 0.782 202 A N -1.546 121.213 122.820 -0.102 0.000 1.978 202 A HA -0.201 4.117 4.320 -0.002 0.000 0.220 202 A C 1.417 178.752 177.584 -0.415 0.000 1.170 202 A CA 1.643 53.492 52.037 -0.312 0.000 0.636 202 A CB -1.475 17.227 19.000 -0.495 0.000 0.810 202 A HN 0.232 nan 8.150 nan 0.000 0.448 203 Y N -2.203 118.128 120.300 0.052 0.000 2.453 203 Y HA 0.453 5.002 4.550 -0.002 0.000 0.247 203 Y C 2.392 178.327 175.900 0.059 0.000 1.124 203 Y CA -0.354 57.783 58.100 0.063 0.000 1.243 203 Y CB -0.298 38.210 38.460 0.080 0.000 1.213 203 Y HN 0.243 nan 8.280 nan 0.000 0.523 204 A N 1.131 124.047 122.820 0.160 0.000 1.917 204 A HA -0.248 4.071 4.320 -0.002 0.000 0.219 204 A C 2.155 179.794 177.584 0.091 0.000 1.182 204 A CA 2.461 54.565 52.037 0.112 0.000 0.633 204 A CB -0.932 18.109 19.000 0.069 0.000 0.819 204 A HN 0.465 nan 8.150 nan 0.000 0.448 205 E N -0.013 120.232 120.200 0.074 0.000 2.150 205 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 205 E C 2.033 178.677 176.600 0.073 0.000 0.985 205 E CA 1.588 58.022 56.400 0.056 0.000 0.814 205 E CB -0.427 29.295 29.700 0.037 0.000 0.752 205 E HN 0.584 nan 8.360 nan 0.000 0.466 206 K N -0.271 120.196 120.400 0.112 0.000 2.067 206 K HA 0.088 4.407 4.320 -0.002 0.000 0.203 206 K C 2.276 178.964 176.600 0.146 0.000 1.048 206 K CA 1.088 57.455 56.287 0.133 0.000 0.954 206 K CB -0.117 32.490 32.500 0.179 0.000 0.737 206 K HN 0.334 nan 8.250 nan 0.000 0.444 207 V N 0.946 120.960 119.914 0.165 0.000 2.591 207 V HA -0.089 4.029 4.120 -0.002 0.000 0.249 207 V C 2.374 178.544 176.094 0.126 0.000 1.053 207 V CA 1.770 64.166 62.300 0.159 0.000 1.068 207 V CB -0.801 31.117 31.823 0.160 0.000 0.689 207 V HN 0.378 nan 8.190 nan 0.000 0.462 208 G N 1.176 110.033 108.800 0.096 0.000 2.553 208 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.218 208 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.218 208 G C -0.202 174.724 174.900 0.044 0.000 1.195 208 G CA 1.289 46.424 45.100 0.058 0.000 0.779 208 G HN 0.476 nan 8.290 nan 0.000 0.577 209 P HA -0.028 nan 4.420 nan 0.000 0.219 209 P C 1.973 179.289 177.300 0.027 0.000 1.146 209 P CA 1.592 64.701 63.100 0.014 0.000 0.808 209 P CB -0.154 31.541 31.700 -0.007 0.000 0.779 210 T N -1.089 113.512 114.554 0.078 0.000 2.857 210 T HA -0.125 4.224 4.350 -0.002 0.000 0.266 210 T C 1.858 176.639 174.700 0.135 0.000 1.048 210 T CA 0.937 63.109 62.100 0.119 0.000 1.139 210 T CB -0.398 68.606 68.868 0.227 0.000 0.874 210 T HN 0.147 nan 8.240 nan 0.000 0.455 211 R N 0.887 121.476 120.500 0.147 0.000 2.091 211 R HA -0.112 4.227 4.340 -0.002 0.000 0.238 211 R C 2.410 178.741 176.300 0.051 0.000 1.136 211 R CA 1.332 57.525 56.100 0.155 0.000 0.959 211 R CB -0.132 30.184 30.300 0.027 0.000 0.856 211 R HN 0.367 nan 8.270 nan 0.000 0.437 212 Q N 0.596 120.403 119.800 0.012 0.000 2.084 212 Q HA -0.179 4.160 4.340 -0.002 0.000 0.202 212 Q C 2.293 178.306 176.000 0.022 0.000 0.978 212 Q CA 1.152 56.950 55.803 -0.008 0.000 0.844 212 Q CB -0.236 28.492 28.738 -0.017 0.000 0.898 212 Q HN 0.447 nan 8.270 nan 0.000 0.426 213 L N 0.348 121.592 121.223 0.035 0.000 2.042 213 L HA -0.170 4.169 4.340 -0.002 0.000 0.210 213 L C 2.184 179.103 176.870 0.081 0.000 1.076 213 L CA 1.104 55.973 54.840 0.048 0.000 0.749 213 L CB -0.137 41.940 42.059 0.029 0.000 0.893 213 L HN 0.065 nan 8.230 nan 0.000 0.432 214 V N -0.828 119.154 119.914 0.114 0.000 3.129 214 V HA -0.176 3.943 4.120 -0.002 0.000 0.259 214 V C 2.149 178.344 176.094 0.169 0.000 1.116 214 V CA 1.147 63.541 62.300 0.158 0.000 1.127 214 V CB 0.157 32.120 31.823 0.234 0.000 0.742 214 V HN 0.530 nan 8.190 nan 0.000 0.474 215 Q N -0.679 119.194 119.800 0.122 0.000 2.324 215 Q HA 0.403 4.742 4.340 -0.002 0.000 0.207 215 Q C 1.057 177.087 176.000 0.050 0.000 0.928 215 Q CA 0.748 56.597 55.803 0.076 0.000 0.890 215 Q CB 0.879 29.595 28.738 -0.037 0.000 1.001 215 Q HN 0.644 nan 8.270 nan 0.000 0.517 223 G N 0.095 109.008 108.800 0.188 0.000 2.504 223 G HA2 0.466 4.425 3.960 -0.002 0.000 0.288 223 G HA3 0.466 4.425 3.960 -0.002 0.000 0.288 223 G C -0.928 174.164 174.900 0.321 0.000 1.182 223 G CA -0.127 45.181 45.100 0.346 0.000 0.894 223 G HN 0.252 nan 8.290 nan 0.000 0.521 224 D N 0.767 121.287 120.400 0.200 0.000 2.427 224 D HA 0.340 4.979 4.640 -0.002 0.000 0.226 224 D C -1.452 174.782 176.300 -0.111 0.000 1.076 224 D CA -2.296 51.749 54.000 0.075 0.000 0.849 224 D CB 1.924 42.766 40.800 0.069 0.000 1.052 224 D HN -0.046 nan 8.370 nan 0.000 0.515 225 P HA -0.070 nan 4.420 nan 0.000 0.220 225 P C 0.982 178.144 177.300 -0.229 0.000 1.148 225 P CA 0.879 63.642 63.100 -0.562 0.000 0.803 225 P CB 0.285 31.767 31.700 -0.364 0.000 0.782 226 A N 0.319 123.110 122.820 -0.049 0.000 1.873 226 A HA -0.129 4.190 4.320 -0.002 0.000 0.215 226 A C 2.471 180.051 177.584 -0.007 0.000 1.186 226 A CA 2.672 54.707 52.037 -0.003 0.000 0.616 226 A CB -1.627 17.433 19.000 0.100 0.000 0.823 226 A HN 0.220 nan 8.150 nan 0.000 0.442 227 K N -0.375 120.029 120.400 0.006 0.000 2.063 227 K HA 0.094 4.413 4.320 -0.002 0.000 0.208 227 K C 2.378 178.999 176.600 0.036 0.000 1.048 227 K CA 2.093 58.394 56.287 0.024 0.000 0.928 227 K CB -1.468 31.055 32.500 0.040 0.000 0.713 227 K HN 0.924 nan 8.250 nan 0.000 0.442 228 A N 0.997 123.819 122.820 0.002 0.000 1.877 228 A HA 0.231 4.550 4.320 -0.002 0.000 0.216 228 A C 2.806 180.512 177.584 0.203 0.000 1.186 228 A CA 2.216 54.300 52.037 0.078 0.000 0.620 228 A CB -0.899 17.973 19.000 -0.214 0.000 0.822 228 A HN 0.966 nan 8.150 nan 0.000 0.443 229 A N -0.246 122.659 122.820 0.141 0.000 1.933 229 A HA 0.166 4.485 4.320 -0.002 0.000 0.218 229 A C 2.459 180.046 177.584 0.004 0.000 1.175 229 A CA 2.015 54.068 52.037 0.026 0.000 0.628 229 A CB -0.906 18.018 19.000 -0.125 0.000 0.814 229 A HN 1.060 nan 8.150 nan 0.000 0.444 230 A N -0.257 122.569 122.820 0.011 0.000 1.930 230 A HA 0.208 4.527 4.320 -0.002 0.000 0.217 230 A C 2.439 180.051 177.584 0.047 0.000 1.175 230 A CA 1.865 53.910 52.037 0.014 0.000 0.627 230 A CB -0.817 18.192 19.000 0.014 0.000 0.815 230 A HN 0.993 nan 8.150 nan 0.000 0.443 231 A N -0.115 122.750 122.820 0.075 0.000 1.929 231 A HA 0.013 4.332 4.320 -0.002 0.000 0.216 231 A C 2.072 179.717 177.584 0.103 0.000 1.176 231 A CA 1.235 53.325 52.037 0.089 0.000 0.628 231 A CB -0.530 18.533 19.000 0.105 0.000 0.816 231 A HN 0.478 nan 8.150 nan 0.000 0.444 232 I N -0.560 120.085 120.570 0.126 0.000 2.163 232 I HA -0.320 3.849 4.170 -0.002 0.000 0.243 232 I C 2.780 178.974 176.117 0.129 0.000 1.085 232 I CA 1.602 62.981 61.300 0.131 0.000 1.347 232 I CB -0.345 37.738 38.000 0.137 0.000 1.044 232 I HN 0.319 nan 8.210 nan 0.000 0.408 233 R N 0.317 120.888 120.500 0.119 0.000 2.096 233 R HA -0.140 4.198 4.340 -0.002 0.000 0.235 233 R C 2.370 178.726 176.300 0.094 0.000 1.127 233 R CA 1.120 57.297 56.100 0.130 0.000 0.968 233 R CB -0.441 29.896 30.300 0.061 0.000 0.861 233 R HN 0.397 nan 8.270 nan 0.000 0.440 234 L N 0.617 121.882 121.223 0.070 0.000 1.989 234 L HA -0.203 4.136 4.340 -0.002 0.000 0.211 234 L C 2.479 179.384 176.870 0.059 0.000 1.071 234 L CA 1.633 56.507 54.840 0.057 0.000 0.749 234 L CB -0.547 41.543 42.059 0.051 0.000 0.890 234 L HN 0.245 nan 8.230 nan 0.000 0.431 235 A N -0.061 122.799 122.820 0.066 0.000 1.917 235 A HA -0.251 4.068 4.320 -0.002 0.000 0.219 235 A C 2.133 179.746 177.584 0.049 0.000 1.182 235 A CA 1.912 53.984 52.037 0.058 0.000 0.633 235 A CB -0.820 18.220 19.000 0.065 0.000 0.819 235 A HN 0.532 nan 8.150 nan 0.000 0.448 236 L N -1.211 120.049 121.223 0.061 0.000 2.156 236 L HA -0.127 4.212 4.340 -0.002 0.000 0.208 236 L C 2.226 179.124 176.870 0.046 0.000 1.095 236 L CA 1.555 56.423 54.840 0.047 0.000 0.770 236 L CB -0.418 41.681 42.059 0.067 0.000 0.914 236 L HN 0.398 nan 8.230 nan 0.000 0.439 237 D N -0.751 119.683 120.400 0.056 0.000 2.249 237 D HA -0.061 4.578 4.640 -0.002 0.000 0.205 237 D C 0.649 176.969 176.300 0.035 0.000 0.962 237 D CA 0.320 54.348 54.000 0.047 0.000 0.860 237 D CB 0.236 41.066 40.800 0.051 0.000 0.955 237 D HN 0.072 nan 8.370 nan 0.000 0.505 238 T N 0.355 114.929 114.554 0.034 0.000 2.932 238 T HA 0.291 4.640 4.350 -0.002 0.000 0.312 238 T C 1.393 176.106 174.700 0.022 0.000 1.071 238 T CA 0.483 62.600 62.100 0.027 0.000 1.128 238 T CB 1.264 70.150 68.868 0.029 0.000 0.984 238 T HN 0.273 nan 8.240 nan 0.000 0.549 239 E N 2.002 122.213 120.200 0.019 0.000 2.023 239 E HA -0.013 4.335 4.350 -0.002 0.000 0.196 239 E C 1.477 178.084 176.600 0.013 0.000 1.003 239 E CA 1.720 58.129 56.400 0.014 0.000 0.809 239 E CB -0.971 28.736 29.700 0.013 0.000 0.755 239 E HN 0.830 nan 8.360 nan 0.000 0.449 240 K N 1.894 122.302 120.400 0.014 0.000 2.183 240 K HA 0.458 4.777 4.320 -0.002 0.000 0.272 240 K C 0.073 176.683 176.600 0.016 0.000 1.113 240 K CA 0.151 56.446 56.287 0.013 0.000 0.949 240 K CB -0.600 31.908 32.500 0.013 0.000 1.365 240 K HN 0.287 nan 8.250 nan 0.000 0.420 241 T N 5.892 120.455 114.554 0.014 0.000 2.799 241 T HA 0.252 4.601 4.350 -0.002 0.000 0.296 241 T C -1.613 173.097 174.700 0.017 0.000 0.947 241 T CA -0.609 61.501 62.100 0.017 0.000 1.141 241 T CB 0.647 69.521 68.868 0.011 0.000 0.891 241 T HN 0.634 nan 8.240 nan 0.000 0.533 242 P HA 0.160 nan 4.420 nan 0.000 0.274 242 P C 0.803 178.116 177.300 0.022 0.000 1.246 242 P CA -0.651 62.464 63.100 0.026 0.000 0.795 242 P CB 0.807 32.528 31.700 0.034 0.000 1.006 243 L N 0.703 121.938 121.223 0.021 0.000 2.109 243 L HA 0.076 4.415 4.340 -0.002 0.000 0.207 243 L C 1.032 177.916 176.870 0.023 0.000 1.086 243 L CA 1.586 56.436 54.840 0.017 0.000 0.760 243 L CB -0.438 41.630 42.059 0.015 0.000 0.910 243 L HN 0.354 nan 8.230 nan 0.000 0.437 244 R N -0.625 119.895 120.500 0.034 0.000 2.670 244 R HA 0.540 4.879 4.340 -0.002 0.000 0.289 244 R C -1.437 174.898 176.300 0.058 0.000 0.965 244 R CA -0.596 55.531 56.100 0.044 0.000 0.899 244 R CB 1.911 32.239 30.300 0.047 0.000 1.173 244 R HN 0.004 nan 8.270 nan 0.000 0.456 245 L N 2.827 124.094 121.223 0.074 0.000 2.442 245 L HA 0.500 4.839 4.340 -0.002 0.000 0.261 245 L C -0.732 176.204 176.870 0.110 0.000 1.000 245 L CA -0.424 54.470 54.840 0.090 0.000 0.882 245 L CB 1.422 43.542 42.059 0.100 0.000 1.207 245 L HN 0.820 nan 8.230 nan 0.000 0.443 246 A N 5.363 128.246 122.820 0.106 0.000 2.407 246 A HA 0.600 4.918 4.320 -0.002 0.000 0.248 246 A C -0.662 176.996 177.584 0.125 0.000 1.082 246 A CA -0.080 52.030 52.037 0.122 0.000 0.785 246 A CB 0.472 19.545 19.000 0.121 0.000 1.020 246 A HN 0.734 nan 8.150 nan 0.000 0.489 247 L N 1.783 123.085 121.223 0.131 0.000 2.376 247 L HA 0.666 5.005 4.340 -0.002 0.000 0.275 247 L C 0.441 177.368 176.870 0.096 0.000 0.987 247 L CA 0.089 55.010 54.840 0.135 0.000 0.828 247 L CB 1.631 43.810 42.059 0.200 0.000 1.249 247 L HN 1.337 nan 8.230 nan 0.000 0.409 248 G N 1.575 110.429 108.800 0.090 0.000 2.675 248 G HA2 -0.031 3.927 3.960 -0.002 0.000 0.686 248 G HA3 -0.031 3.927 3.960 -0.002 0.000 0.686 248 G C 0.557 175.474 174.900 0.029 0.000 1.215 248 G CA -0.380 44.755 45.100 0.058 0.000 0.777 248 G HN 0.873 nan 8.290 nan 0.000 0.638 249 G N 0.371 109.172 108.800 0.002 0.000 2.476 249 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.218 249 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.218 249 G C 1.395 176.243 174.900 -0.087 0.000 1.164 249 G CA 2.090 47.168 45.100 -0.036 0.000 0.768 249 G HN 1.228 nan 8.290 nan 0.000 0.560 250 D N 1.357 121.693 120.400 -0.106 0.000 2.144 250 D HA 0.073 4.712 4.640 -0.002 0.000 0.199 250 D C 2.468 178.671 176.300 -0.161 0.000 0.984 250 D CA 1.233 55.098 54.000 -0.225 0.000 0.834 250 D CB -0.624 40.054 40.800 -0.204 0.000 0.955 250 D HN 0.376 nan 8.370 nan 0.000 0.465 251 A N 0.825 123.663 122.820 0.028 0.000 1.877 251 A HA -0.108 4.210 4.320 -0.002 0.000 0.216 251 A C 2.450 180.103 177.584 0.114 0.000 1.186 251 A CA 1.612 53.755 52.037 0.176 0.000 0.620 251 A CB -0.978 18.179 19.000 0.262 0.000 0.822 251 A HN 0.188 nan 8.150 nan 0.000 0.443 252 V N 0.781 120.725 119.914 0.050 0.000 2.287 252 V HA -0.268 3.851 4.120 -0.002 0.000 0.248 252 V C 2.212 178.303 176.094 -0.005 0.000 1.053 252 V CA 2.348 64.669 62.300 0.036 0.000 1.027 252 V CB -0.914 30.920 31.823 0.018 0.000 0.646 252 V HN 0.500 nan 8.190 nan 0.000 0.447 253 D N -0.324 120.014 120.400 -0.103 0.000 2.104 253 D HA -0.152 4.487 4.640 -0.002 0.000 0.194 253 D C 2.012 178.218 176.300 -0.156 0.000 0.994 253 D CA 1.347 55.237 54.000 -0.184 0.000 0.830 253 D CB -0.350 40.246 40.800 -0.340 0.000 0.959 253 D HN 0.394 nan 8.370 nan 0.000 0.452 254 F N 0.859 120.709 119.950 -0.166 0.000 2.075 254 F HA -0.072 4.454 4.527 -0.002 0.000 0.297 254 F C 2.478 178.286 175.800 0.014 0.000 1.113 254 F CA 0.642 58.545 58.000 -0.160 0.000 1.218 254 F CB -0.814 37.915 39.000 -0.452 0.000 0.984 254 F HN -0.069 nan 8.300 nan 0.000 0.472 255 L N -0.908 120.462 121.223 0.245 0.000 2.042 255 L HA -0.250 4.089 4.340 -0.002 0.000 0.210 255 L C 2.314 179.295 176.870 0.184 0.000 1.076 255 L CA 1.778 56.748 54.840 0.217 0.000 0.749 255 L CB -1.186 40.981 42.059 0.180 0.000 0.893 255 L HN 0.152 nan 8.230 nan 0.000 0.432 256 T N -0.542 114.082 114.554 0.117 0.000 2.777 256 T HA -0.114 4.235 4.350 -0.002 0.000 0.266 256 T C 1.833 176.586 174.700 0.088 0.000 1.040 256 T CA 1.304 63.453 62.100 0.082 0.000 1.141 256 T CB -0.543 68.345 68.868 0.034 0.000 0.868 256 T HN 0.555 nan 8.240 nan 0.000 0.444 257 G N 0.576 109.432 108.800 0.094 0.000 2.408 257 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.217 257 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.217 257 G C 1.398 176.381 174.900 0.138 0.000 1.150 257 G CA 0.616 45.769 45.100 0.089 0.000 0.776 257 G HN 0.552 nan 8.290 nan 0.000 0.542 258 H N 0.572 119.709 119.070 0.113 0.000 2.357 258 H HA 0.093 4.648 4.556 -0.002 0.000 0.301 258 H C 2.610 177.991 175.328 0.088 0.000 1.082 258 H CA 1.046 57.165 56.048 0.117 0.000 1.342 258 H CB -0.078 29.775 29.762 0.152 0.000 1.389 258 H HN 0.268 nan 8.280 nan 0.000 0.511 259 L N 0.627 121.943 121.223 0.155 0.000 2.013 259 L HA -0.228 4.111 4.340 -0.002 0.000 0.212 259 L C 2.418 179.290 176.870 0.004 0.000 1.073 259 L CA 1.612 56.497 54.840 0.074 0.000 0.753 259 L CB -0.428 41.691 42.059 0.100 0.000 0.890 259 L HN 0.245 nan 8.230 nan 0.000 0.432 260 D N -0.831 119.579 120.400 0.017 0.000 2.097 260 D HA -0.189 4.450 4.640 -0.002 0.000 0.195 260 D C 2.355 178.645 176.300 -0.017 0.000 0.989 260 D CA 1.652 55.655 54.000 0.005 0.000 0.827 260 D CB -0.240 40.568 40.800 0.014 0.000 0.966 260 D HN 0.156 nan 8.370 nan 0.000 0.456 261 S N -0.109 115.569 115.700 -0.037 0.000 2.359 261 S HA -0.140 4.329 4.470 -0.002 0.000 0.224 261 S C 2.153 176.706 174.600 -0.079 0.000 1.035 261 S CA 1.198 59.369 58.200 -0.049 0.000 1.018 261 S CB -0.332 62.837 63.200 -0.052 0.000 0.876 261 S HN 0.052 nan 8.310 nan 0.000 0.448 262 V N 2.275 122.088 119.914 -0.169 0.000 2.307 262 V HA -0.111 4.008 4.120 -0.002 0.000 0.245 262 V C 2.714 178.783 176.094 -0.042 0.000 1.045 262 V CA 2.214 64.428 62.300 -0.144 0.000 1.024 262 V CB -0.846 30.843 31.823 -0.224 0.000 0.651 262 V HN 0.513 nan 8.190 nan 0.000 0.449 263 R N 1.420 121.904 120.500 -0.027 0.000 2.081 263 R HA -0.108 4.231 4.340 -0.002 0.000 0.235 263 R C 2.102 178.414 176.300 0.020 0.000 1.131 263 R CA 2.122 58.226 56.100 0.006 0.000 0.960 263 R CB -0.987 29.318 30.300 0.009 0.000 0.856 263 R HN 0.406 nan 8.270 nan 0.000 0.436 264 A N 0.263 123.093 122.820 0.017 0.000 1.933 264 A HA -0.151 4.167 4.320 -0.002 0.000 0.218 264 A C 2.162 179.785 177.584 0.066 0.000 1.175 264 A CA 1.652 53.708 52.037 0.032 0.000 0.628 264 A CB -0.576 18.439 19.000 0.025 0.000 0.814 264 A HN 0.596 nan 8.150 nan 0.000 0.444 265 E N -0.857 119.389 120.200 0.076 0.000 2.046 265 E HA -0.145 4.204 4.350 -0.002 0.000 0.190 265 E C 1.906 178.623 176.600 0.196 0.000 0.982 265 E CA 0.930 57.419 56.400 0.149 0.000 0.800 265 E CB -0.149 29.601 29.700 0.084 0.000 0.756 265 E HN 0.422 nan 8.360 nan 0.000 0.449 266 L N 0.843 122.133 121.223 0.112 0.000 2.013 266 L HA -0.211 4.128 4.340 -0.002 0.000 0.212 266 L C 2.318 179.257 176.870 0.115 0.000 1.073 266 L CA 1.968 56.874 54.840 0.111 0.000 0.753 266 L CB -0.838 41.257 42.059 0.061 0.000 0.890 266 L HN 0.130 nan 8.230 nan 0.000 0.432 267 T N -1.068 113.532 114.554 0.076 0.000 2.652 267 T HA -0.238 4.110 4.350 -0.002 0.000 0.267 267 T C 1.729 176.445 174.700 0.027 0.000 1.039 267 T CA 1.563 63.689 62.100 0.044 0.000 1.153 267 T CB -0.229 68.654 68.868 0.025 0.000 0.863 267 T HN 0.376 nan 8.240 nan 0.000 0.428 268 E N 0.067 120.288 120.200 0.035 0.000 2.097 268 E HA -0.143 4.206 4.350 -0.002 0.000 0.196 268 E C 1.279 177.755 176.600 -0.207 0.000 1.000 268 E CA 1.412 57.766 56.400 -0.077 0.000 0.804 268 E CB -0.328 29.355 29.700 -0.029 0.000 0.740 268 E HN 0.690 nan 8.360 nan 0.000 0.454 269 W N 0.564 121.861 121.300 -0.005 0.000 3.316 269 W HA 0.285 4.944 4.660 -0.002 0.000 0.327 269 W C 1.801 178.318 176.519 -0.005 0.000 1.232 269 W CA -0.077 57.265 57.345 -0.005 0.000 1.805 269 W CB 0.177 29.635 29.460 -0.005 0.000 1.090 269 W HN 0.221 nan 8.180 nan 0.000 0.654 270 E N 1.302 121.573 120.200 0.118 0.000 2.077 270 E HA -0.266 4.083 4.350 -0.002 0.000 0.193 270 E C 2.295 178.928 176.600 0.055 0.000 0.989 270 E CA 1.292 57.741 56.400 0.082 0.000 0.800 270 E CB 0.007 29.734 29.700 0.045 0.000 0.746 270 E HN 0.074 nan 8.360 nan 0.000 0.452 271 K N 0.485 120.892 120.400 0.011 0.000 2.020 271 K HA -0.183 4.136 4.320 -0.002 0.000 0.212 271 K C 2.066 178.684 176.600 0.031 0.000 1.050 271 K CA 1.801 58.087 56.287 -0.002 0.000 0.929 271 K CB -0.314 32.158 32.500 -0.047 0.000 0.714 271 K HN 0.110 nan 8.250 nan 0.000 0.443 272 V N 1.233 121.187 119.914 0.066 0.000 2.295 272 V HA -0.240 3.878 4.120 -0.002 0.000 0.246 272 V C 2.441 178.611 176.094 0.126 0.000 1.049 272 V CA 2.101 64.482 62.300 0.134 0.000 1.024 272 V CB -0.537 31.473 31.823 0.312 0.000 0.648 272 V HN 0.365 nan 8.190 nan 0.000 0.447 273 S N -0.339 115.447 115.700 0.144 0.000 2.365 273 S HA -0.257 4.212 4.470 -0.002 0.000 0.225 273 S C 2.053 176.688 174.600 0.058 0.000 1.039 273 S CA 1.798 60.056 58.200 0.096 0.000 1.033 273 S CB -0.371 62.888 63.200 0.099 0.000 0.887 273 S HN 0.539 nan 8.310 nan 0.000 0.447 274 R N 0.359 120.889 120.500 0.050 0.000 2.236 274 R HA 0.047 4.386 4.340 -0.002 0.000 0.208 274 R C 2.249 178.563 176.300 0.023 0.000 1.036 274 R CA 0.688 56.808 56.100 0.034 0.000 1.001 274 R CB -0.337 29.980 30.300 0.029 0.000 0.896 274 R HN 0.434 nan 8.270 nan 0.000 0.464 275 G N 0.293 109.106 108.800 0.021 0.000 2.848 275 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.208 275 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.208 275 G C 1.165 176.055 174.900 -0.017 0.000 1.152 275 G CA 0.698 45.801 45.100 0.005 0.000 0.789 275 G HN 0.357 nan 8.290 nan 0.000 0.531 276 T N -1.960 112.586 114.554 -0.013 0.000 3.129 276 T HA 0.142 4.491 4.350 -0.002 0.000 0.251 276 T C 0.207 174.863 174.700 -0.073 0.000 1.117 276 T CA -0.373 61.699 62.100 -0.046 0.000 1.034 276 T CB 0.266 69.121 68.868 -0.022 0.000 0.968 276 T HN 0.007 nan 8.240 nan 0.000 0.526 277 D N 0.968 121.348 120.400 -0.034 0.000 2.354 277 D HA 0.408 5.046 4.640 -0.002 0.000 0.247 277 D C 0.188 176.459 176.300 -0.048 0.000 1.138 277 D CA -0.714 53.294 54.000 0.013 0.000 0.958 277 D CB 0.472 41.312 40.800 0.066 0.000 1.144 277 D HN 0.155 nan 8.370 nan 0.000 0.458 278 F N 0.000 119.956 119.950 0.011 0.000 2.286 278 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 278 F CA 0.000 58.005 58.000 0.009 0.000 1.383 278 F CB 0.000 39.005 39.000 0.008 0.000 1.145 278 F HN 0.000 nan 8.300 nan 0.000 0.574