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 2nv2_1_E DATA FIRST_RESID 2 DATA SEQUENCE AQTGTERVKR GMAEMQKGGV IMDVINAEQA KIAEEAGAVA VMALERVPAD DATA SEQUENCE IRAAGGVARM ADPTIVEEVM NAVSIPVMAK ARIGHIVEAR VLEAMGVDYI DATA SEQUENCE DESEVLTPAD EEFHLNKNEY TVPFVCGCRD LGEATRRIAE GASMLRTKGE DATA SEQUENCE PGTGNIVEAV RHMRKVNAQV RKVVAMSEDE LMTEAKNLGA PYELLLQIKK DATA SEQUENCE DGKLPVVNFA AGGVATPADA ALMMQLGADG VFVGSGIFKS DNPAKFAKAI DATA SEQUENCE VEATTHFTDY KLIAELSKE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.004 0.000 1.274 2 A CA 0.000 52.039 52.037 0.004 0.000 0.836 2 A CB 0.000 19.002 19.000 0.004 0.000 0.831 3 Q N 1.272 121.075 119.800 0.005 0.000 2.333 3 Q HA 0.671 5.017 4.340 0.011 0.000 0.268 3 Q C 0.139 176.142 176.000 0.006 0.000 1.007 3 Q CA 0.246 56.053 55.803 0.005 0.000 0.810 3 Q CB 1.376 30.118 28.738 0.007 0.000 1.264 3 Q HN 1.068 nan 8.270 nan 0.000 0.452 4 T N -0.181 114.376 114.554 0.005 0.000 2.881 4 T HA 0.641 4.998 4.350 0.011 0.000 0.278 4 T C 0.908 175.613 174.700 0.008 0.000 0.982 4 T CA -0.130 61.974 62.100 0.005 0.000 0.989 4 T CB 1.324 70.193 68.868 0.003 0.000 1.058 4 T HN 1.108 nan 8.240 nan 0.000 0.529 5 G N 1.071 109.876 108.800 0.008 0.000 2.168 5 G HA2 -0.265 3.701 3.960 0.011 0.000 0.257 5 G HA3 -0.265 3.701 3.960 0.011 0.000 0.257 5 G C 0.278 175.190 174.900 0.020 0.000 0.997 5 G CA 0.534 45.643 45.100 0.015 0.000 0.708 5 G HN 1.555 nan 8.290 nan 0.000 0.520 6 T N -2.470 112.095 114.554 0.017 0.000 2.900 6 T HA 0.456 4.813 4.350 0.011 0.000 0.307 6 T C 1.274 175.989 174.700 0.025 0.000 1.065 6 T CA 0.665 62.777 62.100 0.020 0.000 1.105 6 T CB 1.736 70.614 68.868 0.017 0.000 0.979 6 T HN 0.441 nan 8.240 nan 0.000 0.544 7 E N 1.356 121.573 120.200 0.028 0.000 2.065 7 E HA -0.315 4.042 4.350 0.011 0.000 0.201 7 E C 2.271 178.892 176.600 0.036 0.000 1.016 7 E CA 1.466 57.886 56.400 0.033 0.000 0.818 7 E CB -0.138 29.580 29.700 0.030 0.000 0.749 7 E HN 0.746 nan 8.360 nan 0.000 0.453 8 R N 0.147 120.666 120.500 0.031 0.000 2.091 8 R HA -0.160 4.187 4.340 0.011 0.000 0.238 8 R C 2.342 178.663 176.300 0.035 0.000 1.136 8 R CA 1.702 57.821 56.100 0.032 0.000 0.959 8 R CB -0.291 30.024 30.300 0.025 0.000 0.856 8 R HN 0.183 nan 8.270 nan 0.000 0.437 9 V N 1.340 121.272 119.914 0.029 0.000 2.307 9 V HA -0.239 3.888 4.120 0.011 0.000 0.245 9 V C 2.266 178.380 176.094 0.033 0.000 1.045 9 V CA 1.963 64.279 62.300 0.028 0.000 1.024 9 V CB -0.369 31.464 31.823 0.017 0.000 0.651 9 V HN 0.392 nan 8.190 nan 0.000 0.449 10 K N -0.283 120.131 120.400 0.023 0.000 2.032 10 K HA -0.184 4.143 4.320 0.011 0.000 0.209 10 K C 2.352 179.004 176.600 0.087 0.000 1.048 10 K CA 1.645 57.936 56.287 0.007 0.000 0.927 10 K CB -0.247 32.254 32.500 0.001 0.000 0.712 10 K HN 0.386 nan 8.250 nan 0.000 0.441 11 R N -0.201 120.354 120.500 0.092 0.000 2.093 11 R HA -0.030 4.317 4.340 0.011 0.000 0.224 11 R C 2.507 178.871 176.300 0.106 0.000 1.101 11 R CA 1.029 57.199 56.100 0.116 0.000 0.979 11 R CB -0.343 30.006 30.300 0.080 0.000 0.877 11 R HN 0.299 nan 8.270 nan 0.000 0.441 12 G N 1.324 110.172 108.800 0.080 0.000 2.442 12 G HA2 -0.322 3.645 3.960 0.011 0.000 0.219 12 G HA3 -0.322 3.645 3.960 0.011 0.000 0.219 12 G C 1.387 176.333 174.900 0.077 0.000 1.141 12 G CA 0.858 45.997 45.100 0.065 0.000 0.763 12 G HN 0.189 nan 8.290 nan 0.000 0.554 13 M N 1.788 121.455 119.600 0.111 0.000 2.080 13 M HA 0.082 4.569 4.480 0.011 0.000 0.260 13 M C 2.626 178.990 176.300 0.106 0.000 1.068 13 M CA 1.880 57.266 55.300 0.142 0.000 1.109 13 M CB -0.534 32.207 32.600 0.235 0.000 1.342 13 M HN 0.210 nan 8.290 nan 0.000 0.405 14 A N -0.175 122.715 122.820 0.116 0.000 1.902 14 A HA -0.160 4.167 4.320 0.011 0.000 0.217 14 A C 2.011 179.585 177.584 -0.018 0.000 1.181 14 A CA 1.881 53.869 52.037 -0.082 0.000 0.623 14 A CB -0.912 18.052 19.000 -0.059 0.000 0.818 14 A HN 0.620 nan 8.150 nan 0.000 0.443 15 E N -0.343 119.880 120.200 0.038 0.000 2.171 15 E HA -0.189 4.168 4.350 0.011 0.000 0.197 15 E C 1.797 178.423 176.600 0.044 0.000 0.997 15 E CA 1.157 57.587 56.400 0.049 0.000 0.810 15 E CB -0.378 29.350 29.700 0.047 0.000 0.738 15 E HN 0.544 nan 8.360 nan 0.000 0.467 16 M N 0.251 119.872 119.600 0.034 0.000 2.562 16 M HA -0.032 4.455 4.480 0.011 0.000 0.257 16 M C 1.516 177.830 176.300 0.024 0.000 1.099 16 M CA 0.833 56.150 55.300 0.027 0.000 1.099 16 M CB -0.245 32.371 32.600 0.027 0.000 1.427 16 M HN -0.003 nan 8.290 nan 0.000 0.489 17 Q N 0.417 120.229 119.800 0.022 0.000 2.392 17 Q HA 0.121 4.468 4.340 0.011 0.000 0.203 17 Q C 0.205 176.321 176.000 0.194 0.000 0.917 17 Q CA 0.198 56.033 55.803 0.052 0.000 0.939 17 Q CB 0.337 29.019 28.738 -0.093 0.000 1.063 17 Q HN 0.486 nan 8.270 nan 0.000 0.516 18 K N 0.150 120.638 120.400 0.146 0.000 2.436 18 K HA 0.130 4.457 4.320 0.011 0.000 0.275 18 K C 0.868 177.453 176.600 -0.024 0.000 0.999 18 K CA 0.828 57.170 56.287 0.092 0.000 0.980 18 K CB 0.320 32.854 32.500 0.057 0.000 0.919 18 K HN 0.304 nan 8.250 nan 0.000 0.484 19 G N 1.271 109.984 108.800 -0.146 0.000 2.179 19 G HA2 -0.233 3.733 3.960 0.011 0.000 0.260 19 G HA3 -0.233 3.733 3.960 0.011 0.000 0.260 19 G C 0.357 175.160 174.900 -0.162 0.000 0.977 19 G CA 0.019 45.030 45.100 -0.149 0.000 0.641 19 G HN 0.871 nan 8.290 nan 0.000 0.533 20 G N -1.449 107.249 108.800 -0.169 0.000 2.509 20 G HA2 0.724 4.691 3.960 0.011 0.000 0.328 20 G HA3 0.724 4.691 3.960 0.011 0.000 0.328 20 G C -0.606 174.204 174.900 -0.148 0.000 1.194 20 G CA -0.142 44.895 45.100 -0.106 0.000 0.967 20 G HN 0.914 nan 8.290 nan 0.000 0.488 21 V N 0.871 120.733 119.914 -0.086 0.000 2.417 21 V HA 0.419 4.546 4.120 0.011 0.000 0.291 21 V C -0.143 175.927 176.094 -0.041 0.000 1.024 21 V CA -0.480 61.778 62.300 -0.071 0.000 0.861 21 V CB 1.270 33.060 31.823 -0.054 0.000 0.985 21 V HN 0.520 nan 8.190 nan 0.000 0.436 22 I N 5.570 126.095 120.570 -0.075 0.000 2.354 22 I HA 0.505 4.682 4.170 0.011 0.000 0.292 22 I C -0.216 175.946 176.117 0.075 0.000 0.989 22 I CA -0.264 60.991 61.300 -0.076 0.000 1.188 22 I CB 1.578 39.354 38.000 -0.373 0.000 1.342 22 I HN 0.420 nan 8.210 nan 0.000 0.457 23 M N 4.626 124.301 119.600 0.124 0.000 2.311 23 M HA 0.349 4.836 4.480 0.011 0.000 0.325 23 M C -1.183 175.248 176.300 0.219 0.000 1.061 23 M CA -0.895 54.516 55.300 0.185 0.000 0.957 23 M CB 1.891 34.609 32.600 0.196 0.000 1.646 23 M HN 0.365 nan 8.290 nan 0.000 0.434 24 D N 2.970 123.512 120.400 0.236 0.000 2.390 24 D HA 0.350 4.997 4.640 0.011 0.000 0.249 24 D C -0.522 175.905 176.300 0.211 0.000 1.144 24 D CA 0.191 54.309 54.000 0.196 0.000 0.880 24 D CB 0.981 41.883 40.800 0.170 0.000 1.182 24 D HN 0.404 nan 8.370 nan 0.000 0.451 25 V N 0.210 120.177 119.914 0.087 0.000 2.925 25 V HA 0.499 4.626 4.120 0.011 0.000 0.311 25 V C 0.587 176.636 176.094 -0.075 0.000 1.104 25 V CA -0.884 61.379 62.300 -0.062 0.000 0.954 25 V CB 1.884 33.648 31.823 -0.097 0.000 1.022 25 V HN 0.547 nan 8.190 nan 0.000 0.427 26 I N -0.052 120.434 120.570 -0.141 0.000 4.018 26 I HA 0.551 4.728 4.170 0.011 0.000 0.337 26 I C 0.179 176.239 176.117 -0.094 0.000 1.327 26 I CA 0.210 61.456 61.300 -0.089 0.000 1.100 26 I CB -0.042 37.915 38.000 -0.071 0.000 1.025 26 I HN 0.924 nan 8.210 nan 0.000 0.396 27 N N -0.050 118.573 118.700 -0.129 0.000 3.227 27 N HA 0.388 5.135 4.740 0.011 0.000 0.241 27 N C 0.262 175.708 175.510 -0.107 0.000 1.480 27 N CA -0.154 52.835 53.050 -0.101 0.000 0.886 27 N CB 0.968 39.398 38.487 -0.095 0.000 1.406 27 N HN -0.130 nan 8.380 nan 0.000 0.514 28 A N -0.076 122.702 122.820 -0.071 0.000 1.940 28 A HA -0.220 4.107 4.320 0.011 0.000 0.219 28 A C 1.646 179.193 177.584 -0.061 0.000 1.176 28 A CA 1.969 53.974 52.037 -0.053 0.000 0.631 28 A CB -1.011 17.969 19.000 -0.032 0.000 0.814 28 A HN 0.789 nan 8.150 nan 0.000 0.446 29 E N 0.154 120.309 120.200 -0.076 0.000 2.077 29 E HA -0.275 4.082 4.350 0.011 0.000 0.193 29 E C 1.917 178.451 176.600 -0.110 0.000 0.989 29 E CA 1.469 57.829 56.400 -0.067 0.000 0.800 29 E CB -0.699 28.967 29.700 -0.056 0.000 0.746 29 E HN 0.805 nan 8.360 nan 0.000 0.452 30 Q N 0.775 120.413 119.800 -0.271 0.000 2.119 30 Q HA -0.049 4.298 4.340 0.011 0.000 0.201 30 Q C 2.357 178.232 176.000 -0.208 0.000 0.972 30 Q CA 1.453 56.916 55.803 -0.567 0.000 0.847 30 Q CB -0.254 27.794 28.738 -1.150 0.000 0.903 30 Q HN 0.410 nan 8.270 nan 0.000 0.433 31 A N 2.426 125.173 122.820 -0.123 0.000 1.883 31 A HA -0.252 4.074 4.320 0.011 0.000 0.217 31 A C 2.020 179.626 177.584 0.037 0.000 1.186 31 A CA 1.897 53.926 52.037 -0.013 0.000 0.624 31 A CB -0.419 18.569 19.000 -0.020 0.000 0.822 31 A HN 0.355 nan 8.150 nan 0.000 0.444 32 K N -0.393 120.020 120.400 0.023 0.000 2.103 32 K HA 0.037 4.364 4.320 0.011 0.000 0.204 32 K C 1.828 178.476 176.600 0.079 0.000 1.052 32 K CA 1.331 57.643 56.287 0.043 0.000 0.945 32 K CB -0.496 32.020 32.500 0.027 0.000 0.722 32 K HN 0.458 nan 8.250 nan 0.000 0.443 33 I N 2.254 122.895 120.570 0.118 0.000 2.151 33 I HA -0.330 3.847 4.170 0.011 0.000 0.243 33 I C 2.779 179.015 176.117 0.198 0.000 1.080 33 I CA 1.411 62.825 61.300 0.190 0.000 1.339 33 I CB -0.492 37.714 38.000 0.344 0.000 1.039 33 I HN 0.268 nan 8.210 nan 0.000 0.409 34 A N 0.140 123.111 122.820 0.251 0.000 1.877 34 A HA -0.290 4.037 4.320 0.011 0.000 0.216 34 A C 2.312 179.960 177.584 0.106 0.000 1.186 34 A CA 2.080 54.238 52.037 0.201 0.000 0.620 34 A CB -0.724 18.420 19.000 0.239 0.000 0.822 34 A HN 0.508 nan 8.150 nan 0.000 0.443 35 E N -0.445 119.807 120.200 0.086 0.000 2.051 35 E HA -0.258 4.099 4.350 0.011 0.000 0.192 35 E C 2.070 178.698 176.600 0.046 0.000 0.991 35 E CA 1.341 57.773 56.400 0.054 0.000 0.799 35 E CB -0.214 29.512 29.700 0.043 0.000 0.748 35 E HN 0.723 nan 8.360 nan 0.000 0.449 36 E N -0.251 119.981 120.200 0.053 0.000 2.130 36 E HA -0.220 4.137 4.350 0.011 0.000 0.196 36 E C 1.664 178.286 176.600 0.038 0.000 0.998 36 E CA 1.088 57.514 56.400 0.044 0.000 0.806 36 E CB -0.123 29.608 29.700 0.051 0.000 0.738 36 E HN 0.332 nan 8.360 nan 0.000 0.459 37 A N -0.286 122.561 122.820 0.045 0.000 2.206 37 A HA 0.193 4.519 4.320 0.011 0.000 0.211 37 A C 1.653 179.245 177.584 0.013 0.000 1.158 37 A CA 1.068 53.122 52.037 0.027 0.000 0.761 37 A CB -0.157 18.860 19.000 0.028 0.000 0.801 37 A HN 0.474 nan 8.150 nan 0.000 0.473 38 G N -2.092 106.719 108.800 0.018 0.000 2.144 38 G HA2 0.154 4.121 3.960 0.011 0.000 0.218 38 G HA3 0.154 4.121 3.960 0.011 0.000 0.218 38 G C 0.380 175.281 174.900 0.002 0.000 0.988 38 G CA 0.123 45.227 45.100 0.005 0.000 0.659 38 G HN 1.546 nan 8.290 nan 0.000 0.522 39 A N 0.094 122.924 122.820 0.016 0.000 2.540 39 A HA 0.564 4.891 4.320 0.011 0.000 0.239 39 A C 1.860 179.449 177.584 0.007 0.000 1.061 39 A CA 0.863 52.909 52.037 0.016 0.000 0.758 39 A CB 0.557 19.585 19.000 0.046 0.000 0.991 39 A HN 1.678 nan 8.150 nan 0.000 0.502 40 V N -0.426 119.484 119.914 -0.006 0.000 3.129 40 V HA 0.487 4.614 4.120 0.011 0.000 0.259 40 V C 0.766 176.851 176.094 -0.015 0.000 1.116 40 V CA 1.234 63.529 62.300 -0.009 0.000 1.127 40 V CB -1.546 30.272 31.823 -0.007 0.000 0.742 40 V HN 1.869 nan 8.190 nan 0.000 0.474 41 A N -0.224 122.587 122.820 -0.015 0.000 2.586 41 A HA 0.762 5.089 4.320 0.011 0.000 0.291 41 A C -0.903 176.696 177.584 0.025 0.000 1.062 41 A CA 0.015 52.048 52.037 -0.007 0.000 0.666 41 A CB 1.587 20.559 19.000 -0.046 0.000 1.281 41 A HN 1.363 nan 8.150 nan 0.000 0.421 42 V N -1.709 118.232 119.914 0.045 0.000 2.680 42 V HA 0.878 5.005 4.120 0.011 0.000 0.309 42 V C -0.352 175.794 176.094 0.086 0.000 1.052 42 V CA -0.725 61.621 62.300 0.076 0.000 0.908 42 V CB 1.575 33.439 31.823 0.069 0.000 1.001 42 V HN 1.236 nan 8.190 nan 0.000 0.431 43 M N 4.804 124.476 119.600 0.120 0.000 2.061 43 M HA 0.777 5.264 4.480 0.011 0.000 0.346 43 M C 0.084 176.428 176.300 0.074 0.000 1.112 43 M CA -0.386 54.985 55.300 0.117 0.000 1.021 43 M CB 0.369 33.073 32.600 0.173 0.000 1.530 43 M HN 1.143 nan 8.290 nan 0.000 0.437 44 A N 6.814 129.660 122.820 0.044 0.000 2.404 44 A HA 0.655 4.982 4.320 0.011 0.000 0.273 44 A C -0.967 176.625 177.584 0.012 0.000 1.144 44 A CA -0.345 51.703 52.037 0.018 0.000 0.806 44 A CB -0.166 18.838 19.000 0.006 0.000 1.080 44 A HN 0.919 nan 8.150 nan 0.000 0.509 45 L N 1.601 122.828 121.223 0.005 0.000 2.354 45 L HA 0.446 4.792 4.340 0.011 0.000 0.264 45 L C 1.123 177.987 176.870 -0.010 0.000 1.008 45 L CA -0.510 54.331 54.840 0.002 0.000 0.819 45 L CB 1.999 44.066 42.059 0.013 0.000 1.339 45 L HN 1.001 nan 8.230 nan 0.000 0.420 46 E N 1.463 121.656 120.200 -0.011 0.000 2.035 46 E HA 0.141 4.497 4.350 0.011 0.000 0.191 46 E C 0.260 176.853 176.600 -0.012 0.000 0.966 46 E CA 0.477 56.868 56.400 -0.015 0.000 0.823 46 E CB 0.534 30.225 29.700 -0.015 0.000 0.791 46 E HN 0.499 nan 8.360 nan 0.000 0.459 47 R N -0.070 120.426 120.500 -0.007 0.000 2.892 47 R HA 0.438 4.784 4.340 0.011 0.000 0.265 47 R C -1.153 175.148 176.300 0.003 0.000 1.025 47 R CA -0.981 55.117 56.100 -0.003 0.000 0.982 47 R CB 2.247 32.545 30.300 -0.003 0.000 1.185 47 R HN -0.001 nan 8.270 nan 0.000 0.484 48 V N 3.191 123.110 119.914 0.009 0.000 2.446 48 V HA 0.041 4.168 4.120 0.011 0.000 0.276 48 V C -1.654 174.446 176.094 0.010 0.000 1.030 48 V CA -0.941 61.368 62.300 0.015 0.000 1.033 48 V CB 0.818 32.655 31.823 0.022 0.000 0.993 48 V HN 0.666 nan 8.190 nan 0.000 0.477 49 P HA -0.202 nan 4.420 nan 0.000 0.216 49 P C 1.625 178.928 177.300 0.005 0.000 1.150 49 P CA 1.867 64.969 63.100 0.003 0.000 0.843 49 P CB 0.224 31.924 31.700 0.000 0.000 0.787 50 A N -0.135 122.690 122.820 0.008 0.000 1.908 50 A HA -0.243 4.084 4.320 0.011 0.000 0.218 50 A C 2.029 179.617 177.584 0.007 0.000 1.181 50 A CA 2.120 54.162 52.037 0.009 0.000 0.627 50 A CB -1.371 17.637 19.000 0.012 0.000 0.818 50 A HN 0.113 nan 8.150 nan 0.000 0.445 51 D N 0.103 120.508 120.400 0.008 0.000 2.084 51 D HA -0.140 4.507 4.640 0.011 0.000 0.194 51 D C 1.921 178.224 176.300 0.004 0.000 0.990 51 D CA 1.459 55.462 54.000 0.006 0.000 0.826 51 D CB -0.450 40.353 40.800 0.006 0.000 0.971 51 D HN 0.517 nan 8.370 nan 0.000 0.453 52 I N 0.868 121.440 120.570 0.003 0.000 2.118 52 I HA -0.288 3.889 4.170 0.011 0.000 0.241 52 I C 2.687 178.805 176.117 0.002 0.000 1.070 52 I CA 1.270 62.571 61.300 0.002 0.000 1.327 52 I CB -0.159 37.841 38.000 0.001 0.000 1.034 52 I HN -0.057 nan 8.210 nan 0.000 0.405 53 R N 0.627 121.128 120.500 0.002 0.000 2.062 53 R HA -0.020 4.327 4.340 0.011 0.000 0.229 53 R C 2.241 178.542 176.300 0.002 0.000 1.128 53 R CA 1.337 57.439 56.100 0.002 0.000 0.960 53 R CB -0.540 29.761 30.300 0.002 0.000 0.855 53 R HN 0.346 nan 8.270 nan 0.000 0.432 54 A N 0.744 123.566 122.820 0.003 0.000 2.272 54 A HA -0.011 4.316 4.320 0.011 0.000 0.213 54 A C 1.610 179.196 177.584 0.003 0.000 1.183 54 A CA 1.444 53.483 52.037 0.003 0.000 0.719 54 A CB -0.238 18.765 19.000 0.004 0.000 0.771 54 A HN 0.366 nan 8.150 nan 0.000 0.484 55 A N -2.279 120.542 122.820 0.002 0.000 2.538 55 A HA 0.485 4.812 4.320 0.011 0.000 0.269 55 A C 1.561 179.146 177.584 0.002 0.000 1.231 55 A CA 0.866 52.904 52.037 0.002 0.000 0.948 55 A CB -0.551 18.450 19.000 0.002 0.000 1.110 55 A HN 1.741 nan 8.150 nan 0.000 0.529 56 G N -1.164 107.637 108.800 0.002 0.000 2.184 56 G HA2 -0.086 3.881 3.960 0.011 0.000 0.264 56 G HA3 -0.086 3.881 3.960 0.011 0.000 0.264 56 G C 0.759 175.660 174.900 0.002 0.000 0.975 56 G CA 0.440 45.541 45.100 0.002 0.000 0.642 56 G HN 1.433 nan 8.290 nan 0.000 0.536 57 G N -1.237 107.564 108.800 0.002 0.000 2.502 57 G HA2 0.635 4.602 3.960 0.011 0.000 0.305 57 G HA3 0.635 4.602 3.960 0.011 0.000 0.305 57 G C -0.068 174.834 174.900 0.003 0.000 1.190 57 G CA -0.008 45.093 45.100 0.002 0.000 0.933 57 G HN 0.883 nan 8.290 nan 0.000 0.503 58 V N 0.703 120.619 119.914 0.004 0.000 2.432 58 V HA 0.524 4.651 4.120 0.011 0.000 0.275 58 V C 0.701 176.796 176.094 0.003 0.000 1.043 58 V CA -0.583 61.721 62.300 0.006 0.000 0.925 58 V CB 0.857 32.687 31.823 0.011 0.000 0.985 58 V HN 0.937 nan 8.190 nan 0.000 0.466 59 A N 7.016 129.837 122.820 0.002 0.000 2.252 59 A HA 0.745 5.072 4.320 0.011 0.000 0.309 59 A C 0.228 177.808 177.584 -0.006 0.000 1.285 59 A CA -0.577 51.459 52.037 -0.003 0.000 0.900 59 A CB 0.380 19.378 19.000 -0.003 0.000 1.157 59 A HN 0.885 nan 8.150 nan 0.000 0.536 60 R N 1.833 122.324 120.500 -0.016 0.000 2.943 60 R HA 0.542 4.888 4.340 0.011 0.000 0.246 60 R C 0.114 176.385 176.300 -0.049 0.000 1.201 60 R CA -1.146 54.933 56.100 -0.035 0.000 1.056 60 R CB 0.899 31.175 30.300 -0.039 0.000 1.243 60 R HN 0.827 nan 8.270 nan 0.000 0.498 61 M N 1.568 121.116 119.600 -0.086 0.000 2.235 61 M HA 0.032 4.519 4.480 0.011 0.000 0.336 61 M C -0.229 176.041 176.300 -0.051 0.000 1.146 61 M CA 0.378 55.632 55.300 -0.077 0.000 1.018 61 M CB 0.533 33.063 32.600 -0.118 0.000 1.694 61 M HN 0.752 nan 8.290 nan 0.000 0.451 62 A N 4.114 126.912 122.820 -0.037 0.000 2.445 62 A HA 0.056 4.383 4.320 0.011 0.000 0.242 62 A C -0.093 177.475 177.584 -0.027 0.000 1.075 62 A CA -0.349 51.672 52.037 -0.027 0.000 0.777 62 A CB 0.045 19.033 19.000 -0.020 0.000 1.013 62 A HN 0.879 nan 8.150 nan 0.000 0.493 63 D N 2.276 122.662 120.400 -0.022 0.000 2.581 63 D HA 0.019 4.666 4.640 0.011 0.000 0.238 63 D C -1.468 174.821 176.300 -0.018 0.000 1.145 63 D CA -1.075 52.913 54.000 -0.019 0.000 0.866 63 D CB 0.778 41.568 40.800 -0.016 0.000 1.151 63 D HN 0.156 nan 8.370 nan 0.000 0.500 64 P HA -0.108 nan 4.420 nan 0.000 0.219 64 P C 1.211 178.503 177.300 -0.013 0.000 1.146 64 P CA 1.086 64.177 63.100 -0.015 0.000 0.808 64 P CB 0.165 31.858 31.700 -0.012 0.000 0.779 65 T N -0.329 114.218 114.554 -0.012 0.000 2.684 65 T HA -0.160 4.197 4.350 0.011 0.000 0.267 65 T C 1.738 176.430 174.700 -0.014 0.000 1.036 65 T CA 1.250 63.343 62.100 -0.012 0.000 1.148 65 T CB -0.897 67.964 68.868 -0.011 0.000 0.863 65 T HN 0.126 nan 8.240 nan 0.000 0.436 66 I N 0.812 121.373 120.570 -0.016 0.000 2.252 66 I HA -0.146 4.031 4.170 0.011 0.000 0.245 66 I C 2.491 178.597 176.117 -0.017 0.000 1.102 66 I CA 0.868 62.156 61.300 -0.019 0.000 1.385 66 I CB -0.515 37.472 38.000 -0.021 0.000 1.064 66 I HN 0.094 nan 8.210 nan 0.000 0.414 67 V N 0.649 120.555 119.914 -0.015 0.000 2.295 67 V HA -0.282 3.845 4.120 0.011 0.000 0.246 67 V C 2.340 178.428 176.094 -0.010 0.000 1.049 67 V CA 1.934 64.227 62.300 -0.012 0.000 1.024 67 V CB -0.743 31.073 31.823 -0.012 0.000 0.648 67 V HN 0.426 nan 8.190 nan 0.000 0.447 68 E N -0.242 119.952 120.200 -0.010 0.000 2.110 68 E HA -0.260 4.097 4.350 0.011 0.000 0.193 68 E C 2.328 178.923 176.600 -0.009 0.000 0.988 68 E CA 1.324 57.719 56.400 -0.008 0.000 0.804 68 E CB -0.126 29.570 29.700 -0.008 0.000 0.745 68 E HN 0.697 nan 8.360 nan 0.000 0.458 69 E N 0.581 120.774 120.200 -0.012 0.000 2.077 69 E HA -0.180 4.176 4.350 0.011 0.000 0.193 69 E C 2.093 178.683 176.600 -0.015 0.000 0.989 69 E CA 1.135 57.527 56.400 -0.014 0.000 0.800 69 E CB 0.191 29.879 29.700 -0.019 0.000 0.746 69 E HN 0.070 nan 8.360 nan 0.000 0.452 70 V N 1.184 121.088 119.914 -0.016 0.000 2.358 70 V HA -0.272 3.854 4.120 0.011 0.000 0.246 70 V C 2.504 178.595 176.094 -0.005 0.000 1.047 70 V CA 1.857 64.149 62.300 -0.014 0.000 1.035 70 V CB -0.427 31.388 31.823 -0.013 0.000 0.658 70 V HN 0.372 nan 8.190 nan 0.000 0.452 71 M N 0.113 119.712 119.600 -0.003 0.000 2.213 71 M HA -0.152 4.335 4.480 0.011 0.000 0.263 71 M C 1.790 178.091 176.300 0.001 0.000 1.062 71 M CA 1.469 56.769 55.300 0.001 0.000 1.105 71 M CB -0.474 32.126 32.600 -0.000 0.000 1.385 71 M HN 0.387 nan 8.290 nan 0.000 0.417 72 N N 0.140 118.838 118.700 -0.002 0.000 2.422 72 N HA 0.076 4.823 4.740 0.011 0.000 0.181 72 N C 1.436 176.945 175.510 -0.001 0.000 1.080 72 N CA 0.841 53.890 53.050 -0.002 0.000 0.893 72 N CB 0.054 38.538 38.487 -0.003 0.000 0.973 72 N HN 0.276 nan 8.380 nan 0.000 0.456 73 A N 0.396 123.215 122.820 -0.003 0.000 2.072 73 A HA 0.144 4.471 4.320 0.011 0.000 0.216 73 A C 0.990 178.576 177.584 0.005 0.000 1.156 73 A CA 0.462 52.498 52.037 -0.002 0.000 0.701 73 A CB 0.091 19.086 19.000 -0.008 0.000 0.816 73 A HN 0.076 nan 8.150 nan 0.000 0.458 74 V N -3.726 116.192 119.914 0.007 0.000 3.130 74 V HA 0.670 4.796 4.120 0.011 0.000 0.310 74 V C 0.508 176.609 176.094 0.012 0.000 1.158 74 V CA 0.076 62.383 62.300 0.012 0.000 1.029 74 V CB 1.503 33.337 31.823 0.018 0.000 1.057 74 V HN 0.406 nan 8.190 nan 0.000 0.436 75 S N 1.286 116.994 115.700 0.014 0.000 2.524 75 S HA 0.319 4.795 4.470 0.011 0.000 0.215 75 S C 0.681 175.289 174.600 0.014 0.000 0.986 75 S CA 0.249 58.457 58.200 0.012 0.000 0.911 75 S CB -0.623 62.584 63.200 0.012 0.000 0.805 75 S HN 1.034 nan 8.310 nan 0.000 0.501 76 I N -0.500 120.080 120.570 0.016 0.000 2.886 76 I HA 0.528 4.705 4.170 0.011 0.000 0.299 76 I C -2.768 173.359 176.117 0.018 0.000 1.044 76 I CA -2.653 58.657 61.300 0.016 0.000 1.310 76 I CB -0.282 37.729 38.000 0.018 0.000 1.441 76 I HN -0.184 nan 8.210 nan 0.000 0.578 77 P HA 0.103 nan 4.420 nan 0.000 0.267 77 P C -0.788 176.529 177.300 0.029 0.000 1.200 77 P CA -0.092 63.023 63.100 0.026 0.000 0.772 77 P CB 0.655 32.374 31.700 0.032 0.000 0.855 78 V N 4.323 124.257 119.914 0.033 0.000 2.448 78 V HA 0.370 4.497 4.120 0.011 0.000 0.295 78 V C 0.333 176.455 176.094 0.046 0.000 1.025 78 V CA -0.341 61.980 62.300 0.034 0.000 0.859 78 V CB 1.169 33.005 31.823 0.021 0.000 0.988 78 V HN 0.483 nan 8.190 nan 0.000 0.431 79 M N 3.694 123.331 119.600 0.062 0.000 2.528 79 M HA 0.880 5.367 4.480 0.011 0.000 0.318 79 M C -0.121 176.207 176.300 0.047 0.000 1.195 79 M CA -0.480 54.867 55.300 0.077 0.000 1.000 79 M CB 2.073 34.750 32.600 0.129 0.000 1.615 79 M HN 0.706 nan 8.290 nan 0.000 0.469 80 A N 1.349 124.182 122.820 0.022 0.000 2.594 80 A HA 0.716 5.043 4.320 0.011 0.000 0.291 80 A C -1.445 176.133 177.584 -0.011 0.000 1.105 80 A CA -0.950 51.089 52.037 0.003 0.000 0.694 80 A CB 1.710 20.702 19.000 -0.014 0.000 1.291 80 A HN 0.794 nan 8.150 nan 0.000 0.410 81 K N 0.268 120.661 120.400 -0.012 0.000 2.130 81 K HA 0.699 5.026 4.320 0.011 0.000 0.268 81 K C -0.349 176.241 176.600 -0.017 0.000 0.983 81 K CA -0.251 56.029 56.287 -0.012 0.000 0.893 81 K CB 2.063 34.554 32.500 -0.014 0.000 1.066 81 K HN 0.864 nan 8.250 nan 0.000 0.450 82 A N 2.787 125.609 122.820 0.004 0.000 2.365 82 A HA 0.464 4.790 4.320 0.011 0.000 0.318 82 A C -0.572 177.028 177.584 0.027 0.000 1.091 82 A CA -0.857 51.186 52.037 0.011 0.000 0.763 82 A CB 0.878 19.915 19.000 0.061 0.000 1.248 82 A HN 0.740 nan 8.150 nan 0.000 0.442 83 R N 0.794 121.306 120.500 0.020 0.000 2.679 83 R HA 0.190 4.537 4.340 0.011 0.000 0.268 83 R C -0.410 175.923 176.300 0.056 0.000 1.044 83 R CA 0.061 56.187 56.100 0.043 0.000 1.105 83 R CB 0.278 30.627 30.300 0.082 0.000 0.989 83 R HN 0.658 nan 8.270 nan 0.000 0.447 84 I N 2.015 122.575 120.570 -0.017 0.000 2.752 84 I HA -0.135 4.042 4.170 0.011 0.000 0.289 84 I C 1.468 177.542 176.117 -0.072 0.000 1.197 84 I CA 1.432 62.665 61.300 -0.112 0.000 1.432 84 I CB 0.498 38.323 38.000 -0.293 0.000 1.359 84 I HN 0.996 nan 8.210 nan 0.000 0.571 85 G N 4.217 112.987 108.800 -0.051 0.000 2.184 85 G HA2 -0.302 3.665 3.960 0.011 0.000 0.264 85 G HA3 -0.302 3.665 3.960 0.011 0.000 0.264 85 G C 0.457 175.394 174.900 0.061 0.000 0.975 85 G CA -0.159 44.947 45.100 0.009 0.000 0.642 85 G HN 0.759 nan 8.290 nan 0.000 0.536 86 H N 0.932 120.017 119.070 0.024 0.000 3.014 86 H HA 0.421 4.984 4.556 0.010 0.000 0.266 86 H C 1.886 177.270 175.328 0.093 0.000 1.455 86 H CA -0.094 55.984 56.048 0.049 0.000 1.402 86 H CB -0.295 29.488 29.762 0.036 0.000 1.626 86 H HN 0.327 nan 8.280 nan 0.000 0.520 87 I N 3.285 123.985 120.570 0.216 0.000 2.208 87 I HA -0.300 3.877 4.170 0.011 0.000 0.245 87 I C 2.094 178.406 176.117 0.325 0.000 1.097 87 I CA 0.872 62.333 61.300 0.268 0.000 1.363 87 I CB 0.078 38.169 38.000 0.152 0.000 1.051 87 I HN 0.348 nan 8.210 nan 0.000 0.413 88 V N 0.244 120.363 119.914 0.342 0.000 2.407 88 V HA -0.186 3.940 4.120 0.011 0.000 0.245 88 V C 2.303 178.529 176.094 0.220 0.000 1.041 88 V CA 1.515 63.976 62.300 0.268 0.000 1.040 88 V CB -0.571 31.387 31.823 0.226 0.000 0.671 88 V HN 0.390 nan 8.190 nan 0.000 0.455 89 E N 0.612 120.922 120.200 0.184 0.000 2.058 89 E HA -0.257 4.100 4.350 0.011 0.000 0.194 89 E C 2.338 178.977 176.600 0.065 0.000 0.997 89 E CA 1.530 57.898 56.400 -0.053 0.000 0.801 89 E CB -0.315 29.189 29.700 -0.327 0.000 0.746 89 E HN 0.594 nan 8.360 nan 0.000 0.450 90 A N 1.450 124.372 122.820 0.170 0.000 1.902 90 A HA -0.159 4.168 4.320 0.011 0.000 0.217 90 A C 2.067 179.830 177.584 0.299 0.000 1.181 90 A CA 1.039 53.197 52.037 0.200 0.000 0.623 90 A CB -0.264 18.884 19.000 0.247 0.000 0.818 90 A HN 0.027 nan 8.150 nan 0.000 0.443 91 R N -0.414 120.314 120.500 0.380 0.000 2.115 91 R HA -0.051 4.296 4.340 0.011 0.000 0.230 91 R C 2.070 178.449 176.300 0.131 0.000 1.111 91 R CA 1.265 57.524 56.100 0.266 0.000 0.976 91 R CB -1.081 29.310 30.300 0.152 0.000 0.870 91 R HN 0.445 nan 8.270 nan 0.000 0.445 92 V N 1.516 121.490 119.914 0.099 0.000 2.270 92 V HA -0.195 3.932 4.120 0.011 0.000 0.245 92 V C 2.520 178.631 176.094 0.028 0.000 1.043 92 V CA 1.427 63.756 62.300 0.048 0.000 1.014 92 V CB -0.450 31.390 31.823 0.028 0.000 0.645 92 V HN 0.181 nan 8.190 nan 0.000 0.447 93 L N -0.057 121.177 121.223 0.019 0.000 2.042 93 L HA -0.264 4.083 4.340 0.011 0.000 0.210 93 L C 2.593 179.453 176.870 -0.016 0.000 1.076 93 L CA 2.227 57.059 54.840 -0.013 0.000 0.749 93 L CB -0.664 41.368 42.059 -0.044 0.000 0.893 93 L HN 0.468 nan 8.230 nan 0.000 0.432 94 E N 0.451 120.659 120.200 0.013 0.000 2.049 94 E HA -0.293 4.064 4.350 0.011 0.000 0.198 94 E C 2.215 178.825 176.600 0.016 0.000 1.007 94 E CA 1.461 57.874 56.400 0.022 0.000 0.809 94 E CB -0.074 29.699 29.700 0.121 0.000 0.749 94 E HN 0.456 nan 8.360 nan 0.000 0.450 95 A N 0.635 123.470 122.820 0.026 0.000 1.940 95 A HA -0.191 4.136 4.320 0.011 0.000 0.219 95 A C 2.144 179.730 177.584 0.004 0.000 1.176 95 A CA 1.836 53.881 52.037 0.014 0.000 0.631 95 A CB -0.524 18.485 19.000 0.017 0.000 0.814 95 A HN 0.360 nan 8.150 nan 0.000 0.446 96 M N -1.651 117.949 119.600 0.001 0.000 2.557 96 M HA 0.123 4.610 4.480 0.011 0.000 0.259 96 M C 1.403 177.698 176.300 -0.008 0.000 1.086 96 M CA 0.964 56.261 55.300 -0.005 0.000 1.096 96 M CB 0.110 32.705 32.600 -0.007 0.000 1.424 96 M HN 0.659 nan 8.290 nan 0.000 0.488 97 G N 0.363 109.155 108.800 -0.013 0.000 2.141 97 G HA2 -0.196 3.771 3.960 0.011 0.000 0.231 97 G HA3 -0.196 3.771 3.960 0.011 0.000 0.231 97 G C 0.109 174.996 174.900 -0.021 0.000 0.984 97 G CA -0.222 44.869 45.100 -0.015 0.000 0.660 97 G HN 0.276 nan 8.290 nan 0.000 0.525 98 V N 1.090 120.986 119.914 -0.029 0.000 2.814 98 V HA 0.034 4.160 4.120 0.011 0.000 0.307 98 V C 1.503 177.570 176.094 -0.045 0.000 1.089 98 V CA 1.276 63.556 62.300 -0.033 0.000 1.212 98 V CB 0.879 32.672 31.823 -0.051 0.000 0.912 98 V HN 0.402 nan 8.190 nan 0.000 0.497 99 D N 2.049 122.444 120.400 -0.008 0.000 2.271 99 D HA 0.056 4.702 4.640 0.011 0.000 0.206 99 D C -0.262 176.041 176.300 0.004 0.000 0.967 99 D CA 1.260 55.267 54.000 0.012 0.000 0.867 99 D CB 0.516 41.355 40.800 0.066 0.000 0.960 99 D HN 0.574 nan 8.370 nan 0.000 0.509 100 Y N -0.166 120.070 120.300 -0.107 0.000 2.442 100 Y HA 0.316 4.871 4.550 0.008 0.000 0.330 100 Y C -0.963 174.819 175.900 -0.197 0.000 1.100 100 Y CA -0.679 57.334 58.100 -0.144 0.000 1.034 100 Y CB 1.618 40.032 38.460 -0.078 0.000 1.285 100 Y HN -0.309 nan 8.280 nan 0.000 0.440 101 I N 3.940 124.337 120.570 -0.287 0.000 2.359 101 I HA 0.226 4.403 4.170 0.011 0.000 0.294 101 I C -0.693 175.379 176.117 -0.074 0.000 0.987 101 I CA -0.591 60.518 61.300 -0.319 0.000 1.225 101 I CB 1.171 38.690 38.000 -0.802 0.000 1.366 101 I HN 0.504 nan 8.210 nan 0.000 0.466 102 D N 6.890 127.301 120.400 0.019 0.000 2.396 102 D HA 0.029 4.676 4.640 0.011 0.000 0.225 102 D C -0.113 176.240 176.300 0.088 0.000 1.121 102 D CA -0.253 53.783 54.000 0.060 0.000 0.853 102 D CB 0.803 41.590 40.800 -0.020 0.000 1.043 102 D HN 0.481 nan 8.370 nan 0.000 0.500 103 E N 2.958 123.272 120.200 0.189 0.000 1.944 103 E HA 0.113 4.470 4.350 0.011 0.000 0.272 103 E C -0.996 175.652 176.600 0.079 0.000 1.195 103 E CA -0.168 56.329 56.400 0.162 0.000 0.926 103 E CB 0.264 30.076 29.700 0.186 0.000 1.051 103 E HN 0.184 nan 8.360 nan 0.000 0.404 104 S N 3.702 119.422 115.700 0.034 0.000 2.449 104 S HA 0.065 4.542 4.470 0.011 0.000 0.310 104 S C 0.893 175.488 174.600 -0.008 0.000 1.096 104 S CA -0.788 57.412 58.200 -0.001 0.000 1.095 104 S CB 1.223 64.409 63.200 -0.023 0.000 1.007 104 S HN 0.662 nan 8.310 nan 0.000 0.474 105 E N 4.391 124.586 120.200 -0.007 0.000 2.418 105 E HA -0.085 4.272 4.350 0.011 0.000 0.197 105 E C 1.558 178.150 176.600 -0.012 0.000 1.026 105 E CA 1.190 57.584 56.400 -0.010 0.000 0.862 105 E CB -0.522 29.179 29.700 0.001 0.000 0.799 105 E HN 0.582 nan 8.360 nan 0.000 0.518 106 V N -0.961 118.944 119.914 -0.016 0.000 3.129 106 V HA 0.175 4.302 4.120 0.011 0.000 0.259 106 V C 1.373 177.461 176.094 -0.010 0.000 1.116 106 V CA 0.021 62.314 62.300 -0.012 0.000 1.127 106 V CB -0.546 31.268 31.823 -0.015 0.000 0.742 106 V HN 0.038 nan 8.190 nan 0.000 0.474 107 L N 0.984 122.200 121.223 -0.011 0.000 2.456 107 L HA 0.349 4.696 4.340 0.011 0.000 0.257 107 L C 0.680 177.546 176.870 -0.006 0.000 1.162 107 L CA -0.351 54.484 54.840 -0.008 0.000 0.808 107 L CB 0.617 42.671 42.059 -0.008 0.000 1.136 107 L HN 0.066 nan 8.230 nan 0.000 0.466 108 T N 2.121 116.674 114.554 -0.001 0.000 2.751 108 T HA 0.155 4.512 4.350 0.011 0.000 0.290 108 T C -2.305 172.396 174.700 0.002 0.000 0.919 108 T CA -0.878 61.222 62.100 0.000 0.000 1.136 108 T CB 0.261 69.134 68.868 0.007 0.000 0.875 108 T HN 0.288 nan 8.240 nan 0.000 0.532 109 P HA 0.146 nan 4.420 nan 0.000 0.265 109 P C 0.221 177.517 177.300 -0.007 0.000 1.193 109 P CA -0.100 62.982 63.100 -0.031 0.000 0.765 109 P CB 0.501 32.159 31.700 -0.069 0.000 0.823 110 A N 2.496 125.326 122.820 0.016 0.000 2.081 110 A HA 0.030 4.357 4.320 0.011 0.000 0.214 110 A C 0.711 178.281 177.584 -0.024 0.000 1.158 110 A CA 1.029 53.080 52.037 0.024 0.000 0.724 110 A CB -0.134 18.918 19.000 0.087 0.000 0.826 110 A HN 0.486 nan 8.150 nan 0.000 0.463 111 D N -0.729 119.646 120.400 -0.042 0.000 2.542 111 D HA 0.311 4.958 4.640 0.011 0.000 0.252 111 D C -0.245 175.990 176.300 -0.107 0.000 1.222 111 D CA -0.242 53.733 54.000 -0.041 0.000 0.895 111 D CB 1.321 42.134 40.800 0.022 0.000 1.207 111 D HN 0.225 nan 8.370 nan 0.000 0.558 112 E N 1.426 121.555 120.200 -0.119 0.000 2.489 112 E HA 0.003 4.360 4.350 0.011 0.000 0.193 112 E C 0.702 177.165 176.600 -0.229 0.000 1.057 112 E CA 0.362 56.674 56.400 -0.146 0.000 0.866 112 E CB 0.795 30.432 29.700 -0.104 0.000 0.916 112 E HN 0.393 nan 8.360 nan 0.000 0.500 113 E N -0.642 119.326 120.200 -0.388 0.000 2.399 113 E HA 0.104 4.461 4.350 0.011 0.000 0.205 113 E C -0.365 175.735 176.600 -0.833 0.000 0.906 113 E CA 0.397 56.339 56.400 -0.764 0.000 0.998 113 E CB 0.690 29.617 29.700 -1.288 0.000 1.002 113 E HN 0.047 nan 8.360 nan 0.000 0.501 114 F N 0.815 120.774 119.950 0.014 0.000 2.539 114 F HA 0.367 4.896 4.527 0.003 0.000 0.318 114 F C 0.656 176.472 175.800 0.028 0.000 1.135 114 F CA -0.923 57.106 58.000 0.048 0.000 0.915 114 F CB 1.077 40.088 39.000 0.018 0.000 1.176 114 F HN -0.184 nan 8.300 nan 0.000 0.440 115 H N 2.134 121.276 119.070 0.121 0.000 2.581 115 H HA 0.398 4.972 4.556 0.030 0.000 0.369 115 H C 0.026 175.366 175.328 0.020 0.000 1.351 115 H CA -0.705 55.365 56.048 0.037 0.000 1.434 115 H CB 1.178 30.931 29.762 -0.015 0.000 1.558 115 H HN 0.426 nan 8.280 nan 0.000 0.608 116 L N 1.244 122.501 121.223 0.056 0.000 2.485 116 L HA -0.057 4.289 4.340 0.011 0.000 0.275 116 L C 1.191 178.019 176.870 -0.070 0.000 1.207 116 L CA 0.288 55.100 54.840 -0.046 0.000 0.855 116 L CB 0.026 41.931 42.059 -0.256 0.000 1.114 116 L HN 0.534 nan 8.230 nan 0.000 0.485 117 N N 2.532 121.234 118.700 0.004 0.000 2.549 117 N HA 0.010 4.756 4.740 0.011 0.000 0.267 117 N C 0.633 176.160 175.510 0.027 0.000 1.182 117 N CA -0.263 52.793 53.050 0.010 0.000 1.019 117 N CB 0.387 38.896 38.487 0.036 0.000 1.380 117 N HN 0.543 nan 8.380 nan 0.000 0.505 118 K N 1.420 121.714 120.400 -0.178 0.000 2.217 118 K HA -0.030 4.297 4.320 0.011 0.000 0.202 118 K C 1.315 177.941 176.600 0.042 0.000 1.051 118 K CA 0.528 56.611 56.287 -0.340 0.000 0.952 118 K CB 0.147 32.236 32.500 -0.685 0.000 0.736 118 K HN 0.488 nan 8.250 nan 0.000 0.453 119 N N 1.716 120.437 118.700 0.035 0.000 2.184 119 N HA -0.211 4.536 4.740 0.011 0.000 0.190 119 N C 1.125 176.696 175.510 0.102 0.000 1.011 119 N CA 1.305 54.394 53.050 0.066 0.000 0.867 119 N CB -0.038 38.468 38.487 0.031 0.000 0.993 119 N HN 0.401 nan 8.380 nan 0.000 0.433 120 E N -0.766 119.514 120.200 0.134 0.000 2.481 120 E HA -0.023 4.334 4.350 0.011 0.000 0.195 120 E C -0.213 176.400 176.600 0.022 0.000 1.047 120 E CA 0.103 56.534 56.400 0.052 0.000 0.867 120 E CB 0.169 29.856 29.700 -0.022 0.000 0.858 120 E HN 0.357 nan 8.360 nan 0.000 0.513 121 Y N -0.463 119.882 120.300 0.076 0.000 2.432 121 Y HA 0.101 4.657 4.550 0.011 0.000 0.322 121 Y C 1.745 177.692 175.900 0.078 0.000 1.246 121 Y CA -0.176 57.999 58.100 0.124 0.000 1.268 121 Y CB 1.216 39.868 38.460 0.321 0.000 1.276 121 Y HN -0.250 nan 8.280 nan 0.000 0.499 122 T N -0.019 114.648 114.554 0.187 0.000 2.983 122 T HA 0.001 4.358 4.350 0.011 0.000 0.250 122 T C 0.351 175.082 174.700 0.052 0.000 1.037 122 T CA 0.183 62.336 62.100 0.088 0.000 1.142 122 T CB -0.012 68.879 68.868 0.038 0.000 0.876 122 T HN 0.343 nan 8.240 nan 0.000 0.455 123 V N 4.599 124.539 119.914 0.042 0.000 2.740 123 V HA 0.244 4.371 4.120 0.011 0.000 0.303 123 V C -2.283 173.684 176.094 -0.212 0.000 1.054 123 V CA -2.085 60.139 62.300 -0.126 0.000 1.106 123 V CB 1.136 32.849 31.823 -0.184 0.000 0.957 123 V HN 0.159 nan 8.190 nan 0.000 0.486 124 P HA 0.386 nan 4.420 nan 0.000 0.278 124 P C -1.366 175.515 177.300 -0.698 0.000 1.258 124 P CA -0.177 62.605 63.100 -0.530 0.000 0.811 124 P CB 0.589 31.712 31.700 -0.961 0.000 1.063 125 F N -0.711 119.069 119.950 -0.283 0.000 2.551 125 F HA 0.447 4.984 4.527 0.018 0.000 0.316 125 F C 0.097 176.037 175.800 0.233 0.000 1.089 125 F CA -1.063 56.917 58.000 -0.034 0.000 0.915 125 F CB 2.140 41.096 39.000 -0.074 0.000 1.186 125 F HN 0.004 nan 8.300 nan 0.000 0.456 126 V N 3.282 123.466 119.914 0.449 0.000 2.483 126 V HA 0.651 4.778 4.120 0.011 0.000 0.295 126 V C -0.998 175.198 176.094 0.168 0.000 1.035 126 V CA -0.377 62.083 62.300 0.267 0.000 0.896 126 V CB 0.996 32.906 31.823 0.145 0.000 0.986 126 V HN 0.915 nan 8.190 nan 0.000 0.447 127 C N 4.365 123.728 119.300 0.106 0.000 2.779 127 C HA 0.836 5.303 4.460 0.011 0.000 0.314 127 C C 0.748 175.749 174.990 0.018 0.000 1.231 127 C CA -0.563 58.492 59.018 0.063 0.000 1.652 127 C CB 1.426 29.196 27.740 0.050 0.000 2.198 127 C HN 1.128 nan 8.230 nan 0.000 0.483 128 G N -0.026 108.776 108.800 0.003 0.000 2.476 128 G HA2 0.589 4.556 3.960 0.011 0.000 0.269 128 G HA3 0.589 4.556 3.960 0.011 0.000 0.269 128 G C -0.427 174.455 174.900 -0.031 0.000 1.195 128 G CA 0.006 45.095 45.100 -0.018 0.000 0.843 128 G HN 1.385 nan 8.290 nan 0.000 0.545 129 C N 0.138 119.408 119.300 -0.050 0.000 3.239 129 C HA 0.718 5.185 4.460 0.011 0.000 0.329 129 C C 0.637 175.521 174.990 -0.178 0.000 1.252 129 C CA -1.085 57.879 59.018 -0.091 0.000 1.323 129 C CB 1.571 29.280 27.740 -0.051 0.000 1.663 129 C HN 0.838 nan 8.230 nan 0.000 0.487 130 R N 0.879 121.228 120.500 -0.251 0.000 2.344 130 R HA 0.333 4.680 4.340 0.011 0.000 0.209 130 R C 0.106 176.338 176.300 -0.112 0.000 0.886 130 R CA 0.620 56.475 56.100 -0.408 0.000 1.040 130 R CB 0.371 30.366 30.300 -0.509 0.000 1.114 130 R HN 0.965 nan 8.270 nan 0.000 0.547 131 D N -1.083 119.278 120.400 -0.064 0.000 2.692 131 D HA -0.042 4.605 4.640 0.011 0.000 0.303 131 D C 0.101 176.392 176.300 -0.016 0.000 1.278 131 D CA -0.633 53.358 54.000 -0.016 0.000 0.852 131 D CB 0.986 41.779 40.800 -0.011 0.000 1.375 131 D HN -0.122 nan 8.370 nan 0.000 0.453 132 L N 1.297 122.517 121.223 -0.005 0.000 2.156 132 L HA 0.210 4.557 4.340 0.011 0.000 0.208 132 L C 2.300 179.162 176.870 -0.014 0.000 1.095 132 L CA 2.527 57.363 54.840 -0.006 0.000 0.770 132 L CB -0.830 41.228 42.059 -0.001 0.000 0.914 132 L HN 0.721 nan 8.230 nan 0.000 0.439 133 G N -0.910 107.881 108.800 -0.014 0.000 2.459 133 G HA2 -0.351 3.616 3.960 0.011 0.000 0.217 133 G HA3 -0.351 3.616 3.960 0.011 0.000 0.217 133 G C 1.479 176.359 174.900 -0.034 0.000 1.183 133 G CA 0.852 45.941 45.100 -0.018 0.000 0.776 133 G HN 0.520 nan 8.290 nan 0.000 0.552 134 E N 0.419 120.592 120.200 -0.045 0.000 2.058 134 E HA -0.126 4.231 4.350 0.011 0.000 0.194 134 E C 2.847 179.405 176.600 -0.070 0.000 0.997 134 E CA 1.098 57.456 56.400 -0.069 0.000 0.801 134 E CB -0.286 29.368 29.700 -0.078 0.000 0.746 134 E HN 0.337 nan 8.360 nan 0.000 0.450 135 A N 0.517 123.309 122.820 -0.046 0.000 1.873 135 A HA -0.274 4.052 4.320 0.011 0.000 0.218 135 A C 2.484 180.049 177.584 -0.030 0.000 1.193 135 A CA 2.992 55.011 52.037 -0.030 0.000 0.629 135 A CB -1.471 17.523 19.000 -0.010 0.000 0.826 135 A HN 0.562 nan 8.150 nan 0.000 0.447 136 T N -2.383 112.155 114.554 -0.028 0.000 2.867 136 T HA -0.107 4.249 4.350 0.011 0.000 0.268 136 T C 1.914 176.593 174.700 -0.034 0.000 1.057 136 T CA 1.213 63.298 62.100 -0.025 0.000 1.136 136 T CB -0.354 68.502 68.868 -0.020 0.000 0.874 136 T HN 0.535 nan 8.240 nan 0.000 0.466 137 R N 0.653 121.123 120.500 -0.050 0.000 2.075 137 R HA 0.084 4.431 4.340 0.011 0.000 0.232 137 R C 2.945 179.189 176.300 -0.093 0.000 1.126 137 R CA 1.012 57.072 56.100 -0.067 0.000 0.963 137 R CB -0.188 30.062 30.300 -0.083 0.000 0.858 137 R HN 0.274 nan 8.270 nan 0.000 0.435 138 R N 0.802 121.233 120.500 -0.115 0.000 2.081 138 R HA -0.077 4.269 4.340 0.011 0.000 0.235 138 R C 2.260 178.524 176.300 -0.060 0.000 1.131 138 R CA 1.225 57.255 56.100 -0.116 0.000 0.960 138 R CB -0.684 29.555 30.300 -0.101 0.000 0.856 138 R HN 0.299 nan 8.270 nan 0.000 0.436 139 I N 0.887 121.436 120.570 -0.034 0.000 2.179 139 I HA -0.261 3.916 4.170 0.011 0.000 0.242 139 I C 2.563 178.672 176.117 -0.013 0.000 1.088 139 I CA 1.479 62.773 61.300 -0.010 0.000 1.357 139 I CB -0.513 37.486 38.000 -0.001 0.000 1.051 139 I HN 0.092 nan 8.210 nan 0.000 0.409 140 A N 0.359 123.168 122.820 -0.020 0.000 1.948 140 A HA -0.254 4.073 4.320 0.011 0.000 0.220 140 A C 2.123 179.695 177.584 -0.019 0.000 1.177 140 A CA 1.880 53.908 52.037 -0.014 0.000 0.636 140 A CB -0.664 18.328 19.000 -0.012 0.000 0.815 140 A HN 0.510 nan 8.150 nan 0.000 0.449 141 E N -1.940 118.237 120.200 -0.038 0.000 2.478 141 E HA 0.217 4.574 4.350 0.011 0.000 0.198 141 E C 1.125 177.689 176.600 -0.060 0.000 1.046 141 E CA 0.372 56.744 56.400 -0.047 0.000 0.870 141 E CB -0.084 29.574 29.700 -0.071 0.000 0.818 141 E HN 0.780 nan 8.360 nan 0.000 0.527 142 G N 0.486 109.261 108.800 -0.042 0.000 2.183 142 G HA2 -0.182 3.785 3.960 0.011 0.000 0.168 142 G HA3 -0.182 3.785 3.960 0.011 0.000 0.168 142 G C 0.278 175.174 174.900 -0.007 0.000 1.008 142 G CA -0.269 44.817 45.100 -0.024 0.000 0.677 142 G HN 0.405 nan 8.290 nan 0.000 0.498 143 A N 0.381 123.195 122.820 -0.009 0.000 2.511 143 A HA 0.659 4.986 4.320 0.011 0.000 0.242 143 A C 1.329 178.975 177.584 0.103 0.000 1.069 143 A CA 1.269 53.344 52.037 0.063 0.000 0.763 143 A CB 0.486 19.516 19.000 0.051 0.000 1.001 143 A HN 0.899 nan 8.150 nan 0.000 0.498 144 S N 0.859 116.665 115.700 0.176 0.000 2.540 144 S HA 0.308 4.785 4.470 0.011 0.000 0.218 144 S C 0.224 174.950 174.600 0.209 0.000 0.977 144 S CA 0.184 58.493 58.200 0.181 0.000 0.918 144 S CB -0.238 63.069 63.200 0.178 0.000 0.806 144 S HN 0.772 nan 8.310 nan 0.000 0.496 145 M N 1.090 120.810 119.600 0.200 0.000 2.426 145 M HA 0.432 4.919 4.480 0.011 0.000 0.289 145 M C -2.433 173.921 176.300 0.090 0.000 1.168 145 M CA -0.465 54.898 55.300 0.105 0.000 0.933 145 M CB 1.351 33.949 32.600 -0.003 0.000 1.750 145 M HN 0.012 nan 8.290 nan 0.000 0.494 146 L N 2.832 124.097 121.223 0.070 0.000 2.301 146 L HA 0.783 5.130 4.340 0.011 0.000 0.264 146 L C -0.794 176.152 176.870 0.126 0.000 1.016 146 L CA -0.914 53.974 54.840 0.080 0.000 0.821 146 L CB 2.469 44.570 42.059 0.070 0.000 1.346 146 L HN 0.771 nan 8.230 nan 0.000 0.429 147 R N -1.457 119.107 120.500 0.107 0.000 2.707 147 R HA 0.565 4.912 4.340 0.011 0.000 0.272 147 R C -0.929 175.431 176.300 0.099 0.000 1.011 147 R CA -0.832 55.363 56.100 0.158 0.000 0.893 147 R CB 1.277 31.628 30.300 0.084 0.000 1.233 147 R HN 0.592 nan 8.270 nan 0.000 0.464 148 T N -0.802 113.837 114.554 0.141 0.000 2.903 148 T HA 0.131 4.488 4.350 0.011 0.000 0.314 148 T C 0.729 175.507 174.700 0.129 0.000 1.078 148 T CA -0.493 61.703 62.100 0.160 0.000 1.114 148 T CB 1.033 70.028 68.868 0.212 0.000 0.987 148 T HN 0.693 nan 8.240 nan 0.000 0.548 149 K N 1.557 122.044 120.400 0.146 0.000 2.116 149 K HA 0.170 4.497 4.320 0.011 0.000 0.203 149 K C 1.705 178.421 176.600 0.195 0.000 1.052 149 K CA 0.743 57.087 56.287 0.095 0.000 0.952 149 K CB -0.892 31.577 32.500 -0.051 0.000 0.729 149 K HN 0.992 nan 8.250 nan 0.000 0.446 150 G N 1.966 111.000 108.800 0.390 0.000 2.574 150 G HA2 -0.358 3.609 3.960 0.011 0.000 0.282 150 G HA3 -0.358 3.609 3.960 0.011 0.000 0.282 150 G C -0.424 174.555 174.900 0.132 0.000 1.257 150 G CA 0.386 45.573 45.100 0.145 0.000 0.956 150 G HN 0.412 nan 8.290 nan 0.000 0.560 151 E N 1.060 121.295 120.200 0.059 0.000 2.502 151 E HA 0.477 4.834 4.350 0.011 0.000 0.261 151 E C -2.590 174.031 176.600 0.035 0.000 0.974 151 E CA -1.880 54.548 56.400 0.046 0.000 0.795 151 E CB 1.670 31.383 29.700 0.020 0.000 1.385 151 E HN 0.441 nan 8.360 nan 0.000 0.400 152 P HA 0.117 nan 4.420 nan 0.000 0.268 152 P C 0.681 177.994 177.300 0.022 0.000 1.204 152 P CA 0.888 64.003 63.100 0.025 0.000 0.768 152 P CB 1.044 32.755 31.700 0.018 0.000 0.842 153 G N 2.578 111.392 108.800 0.023 0.000 2.179 153 G HA2 -0.294 3.673 3.960 0.011 0.000 0.257 153 G HA3 -0.294 3.673 3.960 0.011 0.000 0.257 153 G C 0.683 175.593 174.900 0.016 0.000 1.010 153 G CA 0.803 45.915 45.100 0.019 0.000 0.736 153 G HN 0.736 nan 8.290 nan 0.000 0.513 154 T N -4.001 110.564 114.554 0.017 0.000 2.990 154 T HA 0.439 4.795 4.350 0.011 0.000 0.249 154 T C 2.453 177.161 174.700 0.014 0.000 1.039 154 T CA 1.526 63.634 62.100 0.013 0.000 1.036 154 T CB 0.379 69.254 68.868 0.012 0.000 0.994 154 T HN 2.051 nan 8.240 nan 0.000 0.489 155 G N 1.991 110.803 108.800 0.020 0.000 2.175 155 G HA2 -0.280 3.687 3.960 0.011 0.000 0.265 155 G HA3 -0.280 3.687 3.960 0.011 0.000 0.265 155 G C 0.021 174.933 174.900 0.021 0.000 0.979 155 G CA 0.204 45.319 45.100 0.025 0.000 0.663 155 G HN 0.761 nan 8.290 nan 0.000 0.533 156 N N 0.295 119.002 118.700 0.013 0.000 2.420 156 N HA 0.398 5.145 4.740 0.011 0.000 0.249 156 N C 1.232 176.740 175.510 -0.004 0.000 1.033 156 N CA -0.737 52.316 53.050 0.004 0.000 0.944 156 N CB 0.741 39.227 38.487 -0.001 0.000 1.113 156 N HN 0.034 nan 8.380 nan 0.000 0.502 157 I N 4.506 125.074 120.570 -0.004 0.000 2.850 157 I HA -0.116 4.060 4.170 0.011 0.000 0.266 157 I C 1.856 177.948 176.117 -0.042 0.000 1.257 157 I CA 0.666 61.958 61.300 -0.013 0.000 1.465 157 I CB -0.179 37.818 38.000 -0.005 0.000 1.091 157 I HN 0.458 nan 8.210 nan 0.000 0.467 158 V N 0.350 120.236 119.914 -0.047 0.000 2.392 158 V HA -0.242 3.884 4.120 0.011 0.000 0.249 158 V C 2.386 178.400 176.094 -0.133 0.000 1.059 158 V CA 1.989 64.248 62.300 -0.068 0.000 1.051 158 V CB -0.328 31.467 31.823 -0.047 0.000 0.658 158 V HN 0.418 nan 8.190 nan 0.000 0.455 159 E N 0.060 120.161 120.200 -0.165 0.000 2.112 159 E HA -0.002 4.354 4.350 0.011 0.000 0.190 159 E C 2.296 178.553 176.600 -0.572 0.000 0.979 159 E CA 1.268 57.447 56.400 -0.369 0.000 0.814 159 E CB -0.712 28.863 29.700 -0.207 0.000 0.762 159 E HN 0.634 nan 8.360 nan 0.000 0.460 160 A N 1.271 123.951 122.820 -0.233 0.000 1.892 160 A HA -0.187 4.140 4.320 0.011 0.000 0.218 160 A C 2.621 180.134 177.584 -0.118 0.000 1.188 160 A CA 1.816 53.786 52.037 -0.112 0.000 0.631 160 A CB -0.900 18.090 19.000 -0.017 0.000 0.822 160 A HN 0.138 nan 8.150 nan 0.000 0.447 161 V N -0.001 119.846 119.914 -0.112 0.000 2.287 161 V HA -0.293 3.834 4.120 0.011 0.000 0.248 161 V C 2.693 178.732 176.094 -0.091 0.000 1.053 161 V CA 2.433 64.687 62.300 -0.078 0.000 1.027 161 V CB -0.790 30.997 31.823 -0.060 0.000 0.646 161 V HN 0.663 nan 8.190 nan 0.000 0.447 162 R N -0.766 119.631 120.500 -0.172 0.000 2.083 162 R HA -0.190 4.157 4.340 0.011 0.000 0.237 162 R C 2.300 178.584 176.300 -0.027 0.000 1.137 162 R CA 2.260 58.283 56.100 -0.129 0.000 0.951 162 R CB -0.360 29.829 30.300 -0.184 0.000 0.851 162 R HN 0.713 nan 8.270 nan 0.000 0.434 163 H N -0.973 118.103 119.070 0.009 0.000 2.363 163 H HA -0.106 4.460 4.556 0.017 0.000 0.301 163 H C 2.031 177.366 175.328 0.012 0.000 1.074 163 H CA 1.283 57.337 56.048 0.011 0.000 1.354 163 H CB -0.012 29.759 29.762 0.015 0.000 1.397 163 H HN 0.146 nan 8.280 nan 0.000 0.516 164 M N 0.929 120.595 119.600 0.109 0.000 2.132 164 M HA -0.119 4.368 4.480 0.011 0.000 0.263 164 M C 1.993 178.314 176.300 0.036 0.000 1.065 164 M CA 1.457 56.792 55.300 0.059 0.000 1.122 164 M CB -0.052 32.563 32.600 0.025 0.000 1.365 164 M HN 0.018 nan 8.290 nan 0.000 0.411 165 R N -0.271 120.244 120.500 0.024 0.000 2.081 165 R HA -0.165 4.182 4.340 0.011 0.000 0.235 165 R C 2.259 178.576 176.300 0.029 0.000 1.131 165 R CA 1.496 57.606 56.100 0.017 0.000 0.960 165 R CB -0.665 29.639 30.300 0.006 0.000 0.856 165 R HN 0.275 nan 8.270 nan 0.000 0.436 166 K N 0.841 121.269 120.400 0.047 0.000 1.985 166 K HA -0.086 4.241 4.320 0.011 0.000 0.210 166 K C 2.027 178.651 176.600 0.039 0.000 1.047 166 K CA 1.335 57.651 56.287 0.050 0.000 0.932 166 K CB -0.668 31.878 32.500 0.077 0.000 0.716 166 K HN -0.083 nan 8.250 nan 0.000 0.439 167 V N 1.898 121.840 119.914 0.047 0.000 2.287 167 V HA -0.302 3.824 4.120 0.011 0.000 0.248 167 V C 1.955 178.064 176.094 0.024 0.000 1.053 167 V CA 2.236 64.556 62.300 0.033 0.000 1.027 167 V CB -0.710 31.136 31.823 0.039 0.000 0.646 167 V HN 0.397 nan 8.190 nan 0.000 0.447 168 N N 0.424 119.138 118.700 0.024 0.000 2.166 168 N HA -0.105 4.642 4.740 0.011 0.000 0.186 168 N C 1.851 177.369 175.510 0.014 0.000 1.019 168 N CA 1.643 54.702 53.050 0.016 0.000 0.856 168 N CB -0.584 37.910 38.487 0.011 0.000 0.993 168 N HN 0.502 nan 8.380 nan 0.000 0.426 169 A N 1.154 123.983 122.820 0.015 0.000 1.902 169 A HA -0.162 4.165 4.320 0.011 0.000 0.217 169 A C 2.159 179.750 177.584 0.012 0.000 1.181 169 A CA 1.277 53.322 52.037 0.013 0.000 0.623 169 A CB -0.570 18.439 19.000 0.015 0.000 0.818 169 A HN 0.325 nan 8.150 nan 0.000 0.443 170 Q N -0.568 119.240 119.800 0.013 0.000 2.119 170 Q HA -0.096 4.251 4.340 0.011 0.000 0.201 170 Q C 2.141 178.145 176.000 0.006 0.000 0.972 170 Q CA 1.513 57.322 55.803 0.010 0.000 0.847 170 Q CB -0.298 28.446 28.738 0.011 0.000 0.903 170 Q HN 0.503 nan 8.270 nan 0.000 0.433 171 V N 0.925 120.843 119.914 0.006 0.000 2.295 171 V HA -0.275 3.852 4.120 0.011 0.000 0.246 171 V C 2.188 178.284 176.094 0.003 0.000 1.049 171 V CA 1.784 64.085 62.300 0.003 0.000 1.024 171 V CB -0.516 31.310 31.823 0.005 0.000 0.648 171 V HN 0.311 nan 8.190 nan 0.000 0.447 172 R N 0.021 120.524 120.500 0.006 0.000 2.103 172 R HA -0.242 4.104 4.340 0.011 0.000 0.242 172 R C 2.449 178.752 176.300 0.005 0.000 1.142 172 R CA 1.949 58.053 56.100 0.006 0.000 0.960 172 R CB -0.390 29.915 30.300 0.008 0.000 0.858 172 R HN 0.471 nan 8.270 nan 0.000 0.439 173 K N 0.680 121.084 120.400 0.006 0.000 2.057 173 K HA -0.098 4.228 4.320 0.011 0.000 0.206 173 K C 1.995 178.597 176.600 0.004 0.000 1.050 173 K CA 1.171 57.462 56.287 0.006 0.000 0.935 173 K CB 0.091 32.596 32.500 0.008 0.000 0.715 173 K HN -0.013 nan 8.250 nan 0.000 0.439 174 V N 0.871 120.785 119.914 0.000 0.000 2.343 174 V HA -0.224 3.902 4.120 0.011 0.000 0.247 174 V C 2.295 178.383 176.094 -0.009 0.000 1.051 174 V CA 1.517 63.814 62.300 -0.006 0.000 1.036 174 V CB -0.148 31.666 31.823 -0.015 0.000 0.654 174 V HN 0.161 nan 8.190 nan 0.000 0.451 175 V N 0.180 120.090 119.914 -0.007 0.000 2.490 175 V HA -0.202 3.925 4.120 0.011 0.000 0.250 175 V C 2.482 178.575 176.094 -0.002 0.000 1.061 175 V CA 1.979 64.275 62.300 -0.006 0.000 1.064 175 V CB -0.885 30.936 31.823 -0.003 0.000 0.670 175 V HN 0.567 nan 8.190 nan 0.000 0.461 176 A N 0.006 122.827 122.820 0.002 0.000 2.095 176 A HA 0.248 4.575 4.320 0.011 0.000 0.212 176 A C 1.369 178.956 177.584 0.006 0.000 1.162 176 A CA 0.324 52.364 52.037 0.004 0.000 0.753 176 A CB -0.215 18.788 19.000 0.006 0.000 0.840 176 A HN 0.610 nan 8.150 nan 0.000 0.468 177 M N -0.748 118.856 119.600 0.006 0.000 2.202 177 M HA 0.432 4.918 4.480 0.011 0.000 0.316 177 M C 0.331 176.638 176.300 0.013 0.000 1.138 177 M CA -0.130 55.176 55.300 0.011 0.000 1.151 177 M CB 0.369 32.977 32.600 0.013 0.000 1.422 177 M HN 0.072 nan 8.290 nan 0.000 0.471 178 S N 0.429 116.139 115.700 0.017 0.000 2.537 178 S HA -0.010 4.467 4.470 0.011 0.000 0.286 178 S C 0.929 175.546 174.600 0.028 0.000 1.299 178 S CA -0.015 58.197 58.200 0.020 0.000 1.067 178 S CB 0.395 63.607 63.200 0.019 0.000 0.864 178 S HN 0.956 nan 8.310 nan 0.000 0.494 179 E N 2.521 122.739 120.200 0.030 0.000 2.118 179 E HA -0.214 4.143 4.350 0.011 0.000 0.195 179 E C 1.040 177.682 176.600 0.070 0.000 0.992 179 E CA 1.703 58.129 56.400 0.043 0.000 0.804 179 E CB -0.132 29.592 29.700 0.041 0.000 0.741 179 E HN 0.929 nan 8.360 nan 0.000 0.458 180 D N -0.075 120.358 120.400 0.055 0.000 2.378 180 D HA -0.139 4.507 4.640 0.011 0.000 0.227 180 D C 0.820 177.153 176.300 0.055 0.000 1.012 180 D CA 0.631 54.663 54.000 0.055 0.000 0.905 180 D CB -0.178 40.643 40.800 0.034 0.000 0.895 180 D HN 0.342 nan 8.370 nan 0.000 0.532 181 E N -0.836 119.398 120.200 0.057 0.000 2.481 181 E HA 0.099 4.456 4.350 0.011 0.000 0.198 181 E C 1.238 177.883 176.600 0.075 0.000 1.027 181 E CA -0.318 56.113 56.400 0.052 0.000 0.900 181 E CB 0.308 30.029 29.700 0.036 0.000 0.993 181 E HN 0.070 nan 8.360 nan 0.000 0.482 182 L N 0.683 121.975 121.223 0.115 0.000 2.156 182 L HA -0.053 4.294 4.340 0.011 0.000 0.208 182 L C 2.128 179.156 176.870 0.264 0.000 1.095 182 L CA 1.298 56.228 54.840 0.151 0.000 0.770 182 L CB -0.168 41.969 42.059 0.131 0.000 0.914 182 L HN 0.209 nan 8.230 nan 0.000 0.439 183 M N -1.255 118.510 119.600 0.274 0.000 2.117 183 M HA -0.156 4.331 4.480 0.011 0.000 0.262 183 M C 2.095 178.449 176.300 0.090 0.000 1.065 183 M CA 1.995 57.388 55.300 0.155 0.000 1.114 183 M CB -0.870 31.673 32.600 -0.094 0.000 1.361 183 M HN 0.149 nan 8.290 nan 0.000 0.408 184 T N 0.026 114.617 114.554 0.062 0.000 2.746 184 T HA -0.162 4.195 4.350 0.011 0.000 0.267 184 T C 1.643 176.372 174.700 0.049 0.000 1.039 184 T CA 1.764 63.889 62.100 0.041 0.000 1.142 184 T CB -0.277 68.608 68.868 0.028 0.000 0.866 184 T HN 0.499 nan 8.240 nan 0.000 0.444 185 E N 1.436 121.673 120.200 0.061 0.000 2.051 185 E HA -0.033 4.323 4.350 0.011 0.000 0.192 185 E C 2.238 178.872 176.600 0.057 0.000 0.991 185 E CA 1.357 57.787 56.400 0.050 0.000 0.799 185 E CB -0.561 29.165 29.700 0.043 0.000 0.748 185 E HN 0.412 nan 8.360 nan 0.000 0.449 186 A N 1.087 123.965 122.820 0.096 0.000 1.883 186 A HA -0.264 4.062 4.320 0.011 0.000 0.217 186 A C 2.219 179.847 177.584 0.073 0.000 1.186 186 A CA 2.052 54.152 52.037 0.105 0.000 0.624 186 A CB -0.692 18.442 19.000 0.225 0.000 0.822 186 A HN 0.270 nan 8.150 nan 0.000 0.444 187 K N -0.531 119.909 120.400 0.066 0.000 2.057 187 K HA -0.234 4.092 4.320 0.011 0.000 0.207 187 K C 1.984 178.600 176.600 0.027 0.000 1.049 187 K CA 1.793 58.103 56.287 0.038 0.000 0.931 187 K CB -0.270 32.244 32.500 0.025 0.000 0.714 187 K HN 0.535 nan 8.250 nan 0.000 0.440 188 N N 0.389 119.105 118.700 0.027 0.000 2.166 188 N HA -0.117 4.630 4.740 0.011 0.000 0.186 188 N C 1.645 177.164 175.510 0.016 0.000 1.019 188 N CA 0.978 54.040 53.050 0.019 0.000 0.856 188 N CB 0.018 38.516 38.487 0.019 0.000 0.993 188 N HN 0.163 nan 8.380 nan 0.000 0.426 189 L N -1.031 120.203 121.223 0.019 0.000 2.395 189 L HA 0.188 4.535 4.340 0.011 0.000 0.218 189 L C 1.156 178.031 176.870 0.008 0.000 1.130 189 L CA 0.490 55.337 54.840 0.012 0.000 0.826 189 L CB -0.440 41.626 42.059 0.012 0.000 0.941 189 L HN 0.394 nan 8.230 nan 0.000 0.451 190 G N 0.765 109.574 108.800 0.014 0.000 2.246 190 G HA2 -0.245 3.721 3.960 0.011 0.000 0.273 190 G HA3 -0.245 3.721 3.960 0.011 0.000 0.273 190 G C 0.200 175.107 174.900 0.012 0.000 1.055 190 G CA 0.203 45.310 45.100 0.012 0.000 0.851 190 G HN 0.500 nan 8.290 nan 0.000 0.500 191 A N 0.193 123.027 122.820 0.022 0.000 2.290 191 A HA 0.798 5.124 4.320 0.011 0.000 0.310 191 A C -1.643 175.967 177.584 0.042 0.000 1.202 191 A CA -1.542 50.506 52.037 0.019 0.000 0.837 191 A CB 0.870 19.876 19.000 0.010 0.000 1.139 191 A HN 0.149 nan 8.150 nan 0.000 0.509 192 P HA -0.060 nan 4.420 nan 0.000 0.261 192 P C 0.156 177.495 177.300 0.065 0.000 1.183 192 P CA 0.455 63.586 63.100 0.053 0.000 0.761 192 P CB 0.138 31.853 31.700 0.025 0.000 0.785 193 Y N 4.607 124.907 120.300 -0.001 0.000 2.145 193 Y HA -0.233 4.309 4.550 -0.014 0.000 0.286 193 Y C 1.934 177.836 175.900 0.002 0.000 1.145 193 Y CA 1.760 59.861 58.100 0.001 0.000 1.148 193 Y CB -0.085 38.376 38.460 0.001 0.000 0.981 193 Y HN 0.313 nan 8.280 nan 0.000 0.507 194 E N -0.089 120.111 120.200 -0.001 0.000 2.153 194 E HA -0.177 4.180 4.350 0.011 0.000 0.194 194 E C 2.153 178.678 176.600 -0.125 0.000 0.988 194 E CA 0.877 57.231 56.400 -0.075 0.000 0.811 194 E CB -0.454 29.267 29.700 0.035 0.000 0.746 194 E HN 0.413 nan 8.360 nan 0.000 0.466 195 L N 0.335 121.507 121.223 -0.085 0.000 2.056 195 L HA -0.112 4.234 4.340 0.011 0.000 0.207 195 L C 2.326 179.131 176.870 -0.108 0.000 1.078 195 L CA 0.976 55.773 54.840 -0.071 0.000 0.749 195 L CB -0.716 41.321 42.059 -0.038 0.000 0.901 195 L HN 0.108 nan 8.230 nan 0.000 0.433 196 L N -1.422 119.707 121.223 -0.156 0.000 2.056 196 L HA -0.179 4.167 4.340 0.011 0.000 0.207 196 L C 2.299 179.036 176.870 -0.221 0.000 1.078 196 L CA 1.336 56.075 54.840 -0.168 0.000 0.749 196 L CB -0.652 41.310 42.059 -0.163 0.000 0.901 196 L HN 0.229 nan 8.230 nan 0.000 0.433 197 L N -0.824 120.176 121.223 -0.373 0.000 2.042 197 L HA -0.239 4.108 4.340 0.011 0.000 0.210 197 L C 2.482 179.261 176.870 -0.152 0.000 1.076 197 L CA 1.809 56.465 54.840 -0.307 0.000 0.749 197 L CB -0.737 41.078 42.059 -0.407 0.000 0.893 197 L HN 0.388 nan 8.230 nan 0.000 0.432 198 Q N -0.417 119.308 119.800 -0.125 0.000 2.167 198 Q HA -0.123 4.224 4.340 0.011 0.000 0.202 198 Q C 2.099 178.068 176.000 -0.052 0.000 0.970 198 Q CA 1.757 57.519 55.803 -0.068 0.000 0.855 198 Q CB -0.312 28.396 28.738 -0.050 0.000 0.911 198 Q HN 0.656 nan 8.270 nan 0.000 0.438 199 I N 0.025 120.559 120.570 -0.059 0.000 2.179 199 I HA -0.297 3.880 4.170 0.011 0.000 0.242 199 I C 2.322 178.418 176.117 -0.035 0.000 1.088 199 I CA 1.408 62.685 61.300 -0.039 0.000 1.357 199 I CB -0.292 37.684 38.000 -0.039 0.000 1.051 199 I HN 0.222 nan 8.210 nan 0.000 0.409 200 K N 1.502 121.873 120.400 -0.049 0.000 2.009 200 K HA -0.234 4.093 4.320 0.011 0.000 0.210 200 K C 2.104 178.689 176.600 -0.026 0.000 1.049 200 K CA 1.719 57.984 56.287 -0.037 0.000 0.929 200 K CB -0.009 32.463 32.500 -0.047 0.000 0.714 200 K HN 0.158 nan 8.250 nan 0.000 0.440 201 K N 0.119 120.501 120.400 -0.030 0.000 2.057 201 K HA -0.127 4.200 4.320 0.011 0.000 0.207 201 K C 1.670 178.263 176.600 -0.011 0.000 1.049 201 K CA 1.648 57.924 56.287 -0.018 0.000 0.931 201 K CB -0.038 32.450 32.500 -0.020 0.000 0.714 201 K HN 0.249 nan 8.250 nan 0.000 0.440 202 D N -0.741 119.651 120.400 -0.013 0.000 2.277 202 D HA -0.011 4.636 4.640 0.011 0.000 0.208 202 D C 1.150 177.448 176.300 -0.002 0.000 0.962 202 D CA 1.111 55.108 54.000 -0.005 0.000 0.865 202 D CB 0.206 41.003 40.800 -0.004 0.000 0.939 202 D HN 0.399 nan 8.370 nan 0.000 0.510 203 G N 1.146 109.943 108.800 -0.005 0.000 2.143 203 G HA2 -0.299 3.668 3.960 0.011 0.000 0.248 203 G HA3 -0.299 3.668 3.960 0.011 0.000 0.248 203 G C 0.201 175.102 174.900 0.001 0.000 0.991 203 G CA 0.819 45.919 45.100 -0.001 0.000 0.689 203 G HN 0.551 nan 8.290 nan 0.000 0.522 204 K N -1.511 118.889 120.400 0.000 0.000 2.642 204 K HA 0.633 4.960 4.320 0.011 0.000 0.290 204 K C -0.392 176.211 176.600 0.004 0.000 1.006 204 K CA -1.372 54.918 56.287 0.005 0.000 0.869 204 K CB 0.772 33.278 32.500 0.010 0.000 1.499 204 K HN 0.124 nan 8.250 nan 0.000 0.403 205 L N 1.763 122.992 121.223 0.010 0.000 2.461 205 L HA 0.134 4.481 4.340 0.011 0.000 0.272 205 L C -1.252 175.628 176.870 0.017 0.000 1.197 205 L CA -1.433 53.414 54.840 0.013 0.000 0.836 205 L CB 0.564 42.636 42.059 0.022 0.000 1.105 205 L HN 0.663 nan 8.230 nan 0.000 0.477 206 P HA -0.002 nan 4.420 nan 0.000 0.245 206 P C -0.247 177.074 177.300 0.035 0.000 1.206 206 P CA 0.522 63.635 63.100 0.021 0.000 0.781 206 P CB 0.172 31.881 31.700 0.015 0.000 0.994 207 V N -2.968 116.971 119.914 0.042 0.000 3.102 207 V HA 0.617 4.743 4.120 0.011 0.000 0.312 207 V C 0.187 176.320 176.094 0.065 0.000 1.135 207 V CA -1.601 60.733 62.300 0.056 0.000 1.022 207 V CB 1.723 33.584 31.823 0.064 0.000 1.056 207 V HN -0.111 nan 8.190 nan 0.000 0.436 208 V N 0.673 120.631 119.914 0.074 0.000 2.811 208 V HA 0.576 4.703 4.120 0.011 0.000 0.302 208 V C -0.152 176.025 176.094 0.138 0.000 1.063 208 V CA 0.172 62.538 62.300 0.111 0.000 1.088 208 V CB 0.990 32.896 31.823 0.138 0.000 0.982 208 V HN 1.162 nan 8.190 nan 0.000 0.485 209 N N 3.329 122.152 118.700 0.205 0.000 2.540 209 N HA 0.463 5.210 4.740 0.011 0.000 0.275 209 N C -1.394 174.320 175.510 0.341 0.000 1.053 209 N CA -0.490 52.689 53.050 0.216 0.000 0.876 209 N CB 0.779 39.339 38.487 0.122 0.000 1.284 209 N HN 0.630 nan 8.380 nan 0.000 0.518 210 F N 1.320 121.319 119.950 0.082 0.000 2.378 210 F HA 0.671 5.203 4.527 0.010 0.000 0.325 210 F C 1.129 177.010 175.800 0.134 0.000 1.097 210 F CA -1.166 56.891 58.000 0.096 0.000 1.079 210 F CB 1.082 40.179 39.000 0.162 0.000 1.240 210 F HN 0.433 nan 8.300 nan 0.000 0.519 211 A N 1.401 124.342 122.820 0.202 0.000 2.340 211 A HA 0.807 5.134 4.320 0.011 0.000 0.268 211 A C -0.665 177.086 177.584 0.278 0.000 1.100 211 A CA 0.205 52.338 52.037 0.160 0.000 0.803 211 A CB 0.151 19.170 19.000 0.033 0.000 1.043 211 A HN 1.123 nan 8.150 nan 0.000 0.488 212 A N 0.246 123.188 122.820 0.203 0.000 2.594 212 A HA 0.738 5.064 4.320 0.011 0.000 0.296 212 A C 0.184 177.829 177.584 0.102 0.000 1.061 212 A CA 0.187 52.335 52.037 0.185 0.000 0.689 212 A CB 0.495 19.557 19.000 0.103 0.000 1.280 212 A HN 2.778 nan 8.150 nan 0.000 0.406 213 G N -0.270 108.581 108.800 0.086 0.000 2.734 213 G HA2 0.485 4.451 3.960 0.011 0.000 0.277 213 G HA3 0.485 4.451 3.960 0.011 0.000 0.277 213 G C 1.180 176.110 174.900 0.049 0.000 1.099 213 G CA 1.097 46.232 45.100 0.059 0.000 1.218 213 G HN 2.960 nan 8.290 nan 0.000 0.554 214 G N -1.856 106.976 108.800 0.053 0.000 2.507 214 G HA2 0.177 4.144 3.960 0.011 0.000 0.205 214 G HA3 0.177 4.144 3.960 0.011 0.000 0.205 214 G C 0.253 175.182 174.900 0.047 0.000 0.996 214 G CA 0.254 45.377 45.100 0.039 0.000 0.776 214 G HN 1.600 nan 8.290 nan 0.000 0.532 215 V N 1.778 121.730 119.914 0.064 0.000 2.421 215 V HA 0.511 4.638 4.120 0.011 0.000 0.271 215 V C 1.282 177.433 176.094 0.095 0.000 1.031 215 V CA 1.204 63.543 62.300 0.066 0.000 1.032 215 V CB 0.896 32.758 31.823 0.066 0.000 1.009 215 V HN 0.736 nan 8.190 nan 0.000 0.477 216 A N 4.325 127.204 122.820 0.099 0.000 2.211 216 A HA 0.394 4.721 4.320 0.011 0.000 0.208 216 A C 0.975 178.708 177.584 0.249 0.000 1.250 216 A CA 0.743 52.869 52.037 0.147 0.000 0.935 216 A CB 0.453 19.507 19.000 0.091 0.000 0.982 216 A HN 0.763 nan 8.150 nan 0.000 0.490 217 T N -5.009 109.629 114.554 0.140 0.000 2.883 217 T HA 0.541 4.898 4.350 0.011 0.000 0.296 217 T C -2.672 172.007 174.700 -0.035 0.000 1.117 217 T CA -1.556 60.596 62.100 0.086 0.000 1.006 217 T CB 1.765 70.675 68.868 0.071 0.000 1.191 217 T HN -0.166 nan 8.240 nan 0.000 0.508 218 P HA -0.013 nan 4.420 nan 0.000 0.218 218 P C 1.582 178.866 177.300 -0.027 0.000 1.148 218 P CA 1.465 64.497 63.100 -0.114 0.000 0.822 218 P CB -0.247 31.370 31.700 -0.138 0.000 0.784 219 A N -0.319 122.502 122.820 0.002 0.000 1.969 219 A HA -0.188 4.139 4.320 0.011 0.000 0.218 219 A C 1.949 179.550 177.584 0.028 0.000 1.169 219 A CA 1.785 53.842 52.037 0.034 0.000 0.635 219 A CB -1.236 17.785 19.000 0.035 0.000 0.810 219 A HN 0.076 nan 8.150 nan 0.000 0.445 220 D N 0.351 120.760 120.400 0.016 0.000 2.097 220 D HA -0.079 4.568 4.640 0.011 0.000 0.195 220 D C 2.278 178.575 176.300 -0.005 0.000 0.989 220 D CA 1.631 55.637 54.000 0.011 0.000 0.827 220 D CB -0.489 40.323 40.800 0.021 0.000 0.966 220 D HN 0.404 nan 8.370 nan 0.000 0.456 221 A N 1.088 123.899 122.820 -0.016 0.000 1.877 221 A HA -0.078 4.249 4.320 0.011 0.000 0.216 221 A C 2.325 179.878 177.584 -0.051 0.000 1.186 221 A CA 2.476 54.487 52.037 -0.043 0.000 0.620 221 A CB -0.853 18.113 19.000 -0.057 0.000 0.822 221 A HN 0.241 nan 8.150 nan 0.000 0.443 222 A N -0.612 122.211 122.820 0.006 0.000 1.972 222 A HA -0.026 4.301 4.320 0.011 0.000 0.219 222 A C 2.128 179.735 177.584 0.039 0.000 1.169 222 A CA 1.718 53.800 52.037 0.075 0.000 0.635 222 A CB -0.600 18.501 19.000 0.169 0.000 0.810 222 A HN 0.771 nan 8.150 nan 0.000 0.446 223 L N -0.942 120.297 121.223 0.027 0.000 2.046 223 L HA -0.162 4.185 4.340 0.011 0.000 0.208 223 L C 2.260 179.097 176.870 -0.055 0.000 1.077 223 L CA 2.096 56.943 54.840 0.012 0.000 0.747 223 L CB -0.466 41.599 42.059 0.011 0.000 0.896 223 L HN 0.288 nan 8.230 nan 0.000 0.432 224 M N -1.224 118.325 119.600 -0.086 0.000 2.175 224 M HA -0.144 4.343 4.480 0.011 0.000 0.264 224 M C 2.165 178.330 176.300 -0.225 0.000 1.063 224 M CA 1.455 56.683 55.300 -0.120 0.000 1.119 224 M CB -1.131 31.411 32.600 -0.097 0.000 1.377 224 M HN 0.308 nan 8.290 nan 0.000 0.415 225 M N -0.300 119.084 119.600 -0.361 0.000 2.117 225 M HA -0.168 4.319 4.480 0.011 0.000 0.262 225 M C 2.123 177.981 176.300 -0.737 0.000 1.065 225 M CA 1.517 56.388 55.300 -0.714 0.000 1.114 225 M CB -1.589 30.290 32.600 -1.201 0.000 1.361 225 M HN 0.261 nan 8.290 nan 0.000 0.408 226 Q N 0.908 120.459 119.800 -0.415 0.000 2.181 226 Q HA -0.056 4.291 4.340 0.011 0.000 0.205 226 Q C 1.661 177.625 176.000 -0.060 0.000 0.980 226 Q CA 1.414 57.174 55.803 -0.071 0.000 0.862 226 Q CB -0.398 28.414 28.738 0.123 0.000 0.905 226 Q HN 0.588 nan 8.270 nan 0.000 0.429 227 L N -1.604 119.562 121.223 -0.095 0.000 2.591 227 L HA 0.263 4.609 4.340 0.011 0.000 0.228 227 L C 1.024 177.852 176.870 -0.070 0.000 1.133 227 L CA 0.445 55.251 54.840 -0.057 0.000 0.880 227 L CB -0.008 42.024 42.059 -0.044 0.000 1.033 227 L HN 0.481 nan 8.230 nan 0.000 0.450 228 G N -0.303 108.422 108.800 -0.124 0.000 2.163 228 G HA2 -0.191 3.775 3.960 0.011 0.000 0.213 228 G HA3 -0.191 3.775 3.960 0.011 0.000 0.213 228 G C 0.375 175.203 174.900 -0.120 0.000 0.991 228 G CA -0.182 44.855 45.100 -0.105 0.000 0.653 228 G HN 0.427 nan 8.290 nan 0.000 0.518 229 A N 0.128 122.847 122.820 -0.168 0.000 2.466 229 A HA 0.514 4.841 4.320 0.011 0.000 0.238 229 A C 1.099 178.539 177.584 -0.239 0.000 1.074 229 A CA 0.818 52.755 52.037 -0.168 0.000 0.774 229 A CB 0.309 19.190 19.000 -0.198 0.000 1.015 229 A HN 0.168 nan 8.150 nan 0.000 0.498 230 D N 0.348 120.625 120.400 -0.205 0.000 2.349 230 D HA 0.318 4.965 4.640 0.011 0.000 0.215 230 D C 0.842 176.722 176.300 -0.701 0.000 1.016 230 D CA 1.635 55.491 54.000 -0.241 0.000 0.870 230 D CB 0.411 41.246 40.800 0.059 0.000 0.917 230 D HN 0.878 nan 8.370 nan 0.000 0.524 231 G N -1.003 107.105 108.800 -1.153 0.000 2.324 231 G HA2 0.318 4.285 3.960 0.011 0.000 0.293 231 G HA3 0.318 4.285 3.960 0.011 0.000 0.293 231 G C -1.951 172.218 174.900 -1.218 0.000 1.297 231 G CA -0.650 43.446 45.100 -1.674 0.000 0.853 231 G HN -0.047 nan 8.290 nan 0.000 0.535 232 V N 0.109 119.583 119.914 -0.733 0.000 2.733 232 V HA 0.619 4.746 4.120 0.011 0.000 0.306 232 V C -1.095 175.014 176.094 0.026 0.000 1.084 232 V CA -0.624 61.570 62.300 -0.176 0.000 0.905 232 V CB 1.730 33.466 31.823 -0.144 0.000 1.010 232 V HN 0.634 nan 8.190 nan 0.000 0.424 233 F N 3.438 123.490 119.950 0.170 0.000 2.408 233 F HA 0.715 5.249 4.527 0.010 0.000 0.344 233 F C 0.207 176.061 175.800 0.089 0.000 1.112 233 F CA -0.470 57.617 58.000 0.145 0.000 1.096 233 F CB 1.802 40.880 39.000 0.129 0.000 1.129 233 F HN 0.162 nan 8.300 nan 0.000 0.486 234 V N 1.989 122.058 119.914 0.258 0.000 2.914 234 V HA 0.761 4.888 4.120 0.011 0.000 0.314 234 V C 0.261 176.466 176.094 0.184 0.000 1.084 234 V CA -0.833 61.578 62.300 0.184 0.000 0.963 234 V CB 1.867 33.769 31.823 0.132 0.000 1.025 234 V HN 0.890 nan 8.190 nan 0.000 0.432 235 G N 0.708 109.598 108.800 0.149 0.000 2.557 235 G HA2 0.424 4.390 3.960 0.011 0.000 0.302 235 G HA3 0.424 4.390 3.960 0.011 0.000 0.302 235 G C 0.820 175.804 174.900 0.141 0.000 1.311 235 G CA 0.085 45.266 45.100 0.136 0.000 1.030 235 G HN 0.646 nan 8.290 nan 0.000 0.509 236 S N -0.413 115.374 115.700 0.145 0.000 2.474 236 S HA -0.075 4.402 4.470 0.011 0.000 0.235 236 S C 2.510 177.193 174.600 0.138 0.000 0.997 236 S CA 1.044 59.371 58.200 0.211 0.000 0.949 236 S CB -0.349 62.944 63.200 0.157 0.000 0.766 236 S HN 0.849 nan 8.310 nan 0.000 0.517 237 G N 2.607 111.427 108.800 0.033 0.000 2.545 237 G HA2 -0.277 3.690 3.960 0.011 0.000 0.222 237 G HA3 -0.277 3.690 3.960 0.011 0.000 0.222 237 G C 1.252 176.008 174.900 -0.239 0.000 1.126 237 G CA 1.010 46.061 45.100 -0.080 0.000 0.754 237 G HN 0.523 nan 8.290 nan 0.000 0.583 238 I N -0.192 120.234 120.570 -0.240 0.000 2.113 238 I HA -0.266 3.911 4.170 0.011 0.000 0.242 238 I C 2.195 178.008 176.117 -0.507 0.000 1.057 238 I CA 1.486 62.529 61.300 -0.428 0.000 1.314 238 I CB -0.364 37.355 38.000 -0.468 0.000 1.022 238 I HN 0.144 nan 8.210 nan 0.000 0.408 239 F N 0.589 120.513 119.950 -0.044 0.000 2.811 239 F HA 0.041 4.574 4.527 0.011 0.000 0.301 239 F C 1.988 177.755 175.800 -0.056 0.000 1.151 239 F CA 0.443 58.425 58.000 -0.030 0.000 1.412 239 F CB -0.418 38.580 39.000 -0.002 0.000 1.113 239 F HN -0.073 nan 8.300 nan 0.000 0.579 240 K N 0.178 120.576 120.400 -0.003 0.000 2.393 240 K HA 0.071 4.397 4.320 0.011 0.000 0.193 240 K C 1.103 177.645 176.600 -0.097 0.000 1.026 240 K CA 0.246 56.511 56.287 -0.037 0.000 1.064 240 K CB 0.092 32.561 32.500 -0.051 0.000 0.833 240 K HN 0.239 nan 8.250 nan 0.000 0.521 241 S N 0.741 116.333 115.700 -0.179 0.000 2.614 241 S HA 0.053 4.530 4.470 0.011 0.000 0.265 241 S C 0.585 175.144 174.600 -0.068 0.000 1.303 241 S CA -0.587 57.503 58.200 -0.184 0.000 1.000 241 S CB 0.998 64.003 63.200 -0.324 0.000 0.935 241 S HN -0.015 nan 8.310 nan 0.000 0.551 242 D N 0.438 120.814 120.400 -0.039 0.000 2.269 242 D HA 0.024 4.671 4.640 0.011 0.000 0.208 242 D C 0.111 176.421 176.300 0.016 0.000 0.963 242 D CA 1.092 55.090 54.000 -0.003 0.000 0.864 242 D CB -0.316 40.486 40.800 0.003 0.000 0.936 242 D HN 0.545 nan 8.370 nan 0.000 0.505 243 N N -0.492 118.222 118.700 0.023 0.000 2.727 243 N HA 0.151 4.897 4.740 0.011 0.000 0.252 243 N C -2.217 173.326 175.510 0.055 0.000 1.283 243 N CA -1.677 51.400 53.050 0.045 0.000 0.782 243 N CB 1.681 40.199 38.487 0.053 0.000 1.199 243 N HN -0.256 nan 8.380 nan 0.000 0.520 244 P HA -0.124 nan 4.420 nan 0.000 0.215 244 P C 1.097 178.401 177.300 0.006 0.000 1.157 244 P CA 1.455 64.539 63.100 -0.027 0.000 0.874 244 P CB 0.357 32.092 31.700 0.058 0.000 0.790 245 A N -0.104 122.751 122.820 0.058 0.000 1.892 245 A HA -0.273 4.053 4.320 0.011 0.000 0.218 245 A C 2.311 179.920 177.584 0.042 0.000 1.188 245 A CA 2.005 54.076 52.037 0.057 0.000 0.631 245 A CB -1.276 17.762 19.000 0.064 0.000 0.822 245 A HN 0.103 nan 8.150 nan 0.000 0.447 246 K N -1.787 118.645 120.400 0.054 0.000 2.025 246 K HA -0.131 4.195 4.320 0.011 0.000 0.207 246 K C 1.872 178.495 176.600 0.039 0.000 1.049 246 K CA 1.582 57.895 56.287 0.043 0.000 0.933 246 K CB -0.306 32.227 32.500 0.056 0.000 0.714 246 K HN 0.457 nan 8.250 nan 0.000 0.438 247 F N 1.273 121.185 119.950 -0.062 0.000 2.102 247 F HA -0.172 4.361 4.527 0.011 0.000 0.298 247 F C 2.105 177.849 175.800 -0.093 0.000 1.105 247 F CA 1.525 59.478 58.000 -0.078 0.000 1.239 247 F CB -0.338 38.601 39.000 -0.102 0.000 0.991 247 F HN 0.066 nan 8.300 nan 0.000 0.474 248 A N 0.167 123.008 122.820 0.036 0.000 1.883 248 A HA -0.264 4.063 4.320 0.011 0.000 0.217 248 A C 2.202 179.736 177.584 -0.083 0.000 1.186 248 A CA 2.154 54.163 52.037 -0.046 0.000 0.624 248 A CB -0.777 18.192 19.000 -0.052 0.000 0.822 248 A HN 0.446 nan 8.150 nan 0.000 0.444 249 K N -0.443 119.921 120.400 -0.060 0.000 2.057 249 K HA -0.034 4.293 4.320 0.011 0.000 0.207 249 K C 2.274 178.818 176.600 -0.095 0.000 1.049 249 K CA 1.137 57.391 56.287 -0.056 0.000 0.931 249 K CB -0.336 32.149 32.500 -0.026 0.000 0.714 249 K HN 0.457 nan 8.250 nan 0.000 0.440 250 A N 1.340 124.065 122.820 -0.158 0.000 1.908 250 A HA -0.178 4.149 4.320 0.011 0.000 0.218 250 A C 2.010 179.463 177.584 -0.219 0.000 1.181 250 A CA 1.352 53.269 52.037 -0.200 0.000 0.627 250 A CB -0.513 18.311 19.000 -0.293 0.000 0.818 250 A HN 0.121 nan 8.150 nan 0.000 0.445 251 I N -0.180 120.217 120.570 -0.288 0.000 2.202 251 I HA -0.170 4.007 4.170 0.011 0.000 0.242 251 I C 2.545 178.588 176.117 -0.122 0.000 1.091 251 I CA 1.146 62.316 61.300 -0.216 0.000 1.368 251 I CB -1.480 36.403 38.000 -0.194 0.000 1.058 251 I HN 0.139 nan 8.210 nan 0.000 0.410 252 V N 1.165 121.019 119.914 -0.100 0.000 2.282 252 V HA -0.288 3.839 4.120 0.011 0.000 0.249 252 V C 2.507 178.561 176.094 -0.067 0.000 1.057 252 V CA 1.926 64.182 62.300 -0.074 0.000 1.032 252 V CB -0.726 31.066 31.823 -0.052 0.000 0.645 252 V HN 0.435 nan 8.190 nan 0.000 0.447 253 E N 0.061 120.235 120.200 -0.044 0.000 2.077 253 E HA -0.170 4.186 4.350 0.011 0.000 0.193 253 E C 2.307 178.922 176.600 0.024 0.000 0.989 253 E CA 1.242 57.650 56.400 0.014 0.000 0.800 253 E CB -0.353 29.374 29.700 0.044 0.000 0.746 253 E HN 0.603 nan 8.360 nan 0.000 0.452 254 A N 0.790 123.604 122.820 -0.011 0.000 1.972 254 A HA -0.157 4.170 4.320 0.011 0.000 0.219 254 A C 2.310 179.914 177.584 0.034 0.000 1.169 254 A CA 1.709 53.753 52.037 0.012 0.000 0.635 254 A CB -0.645 18.340 19.000 -0.026 0.000 0.810 254 A HN 0.161 nan 8.150 nan 0.000 0.446 255 T N -0.456 114.086 114.554 -0.020 0.000 2.812 255 T HA -0.078 4.279 4.350 0.011 0.000 0.264 255 T C 2.035 176.742 174.700 0.010 0.000 1.042 255 T CA 1.804 63.883 62.100 -0.035 0.000 1.140 255 T CB -0.408 68.395 68.868 -0.109 0.000 0.870 255 T HN 0.552 nan 8.240 nan 0.000 0.445 256 T N 0.937 115.434 114.554 -0.096 0.000 2.701 256 T HA -0.078 4.279 4.350 0.011 0.000 0.263 256 T C 0.716 175.220 174.700 -0.327 0.000 1.040 256 T CA 1.144 63.093 62.100 -0.253 0.000 1.147 256 T CB -0.325 68.263 68.868 -0.467 0.000 0.865 256 T HN 0.539 nan 8.240 nan 0.000 0.426 257 H N 0.977 120.032 119.070 -0.025 0.000 2.483 257 H HA 0.295 4.859 4.556 0.012 0.000 0.224 257 H C 0.568 175.793 175.328 -0.172 0.000 1.690 257 H CA -0.674 55.286 56.048 -0.146 0.000 1.217 257 H CB -0.640 29.038 29.762 -0.140 0.000 1.619 257 H HN 0.435 nan 8.280 nan 0.000 0.528 258 F N -0.577 119.330 119.950 -0.072 0.000 2.802 258 F HA 0.037 4.572 4.527 0.014 0.000 0.300 258 F C 1.375 177.093 175.800 -0.137 0.000 1.168 258 F CA 0.355 58.309 58.000 -0.076 0.000 1.433 258 F CB -0.143 38.819 39.000 -0.064 0.000 1.115 258 F HN 0.153 nan 8.300 nan 0.000 0.582 259 T N -4.173 110.037 114.554 -0.574 0.000 3.129 259 T HA 0.113 4.469 4.350 0.011 0.000 0.267 259 T C 0.185 174.277 174.700 -1.013 0.000 1.018 259 T CA -0.301 61.330 62.100 -0.781 0.000 0.903 259 T CB -0.393 68.126 68.868 -0.583 0.000 1.067 259 T HN 0.165 nan 8.240 nan 0.000 0.549 260 D N 1.137 121.179 120.400 -0.597 0.000 2.522 260 D HA 0.187 4.834 4.640 0.011 0.000 0.218 260 D C 0.112 176.238 176.300 -0.291 0.000 1.149 260 D CA -0.742 53.012 54.000 -0.411 0.000 0.981 260 D CB -0.010 40.652 40.800 -0.230 0.000 1.041 260 D HN 0.270 nan 8.370 nan 0.000 0.518 261 Y N 1.786 122.067 120.300 -0.031 0.000 2.314 261 Y HA -0.051 4.505 4.550 0.011 0.000 0.293 261 Y C 2.295 178.182 175.900 -0.022 0.000 1.129 261 Y CA 0.577 58.666 58.100 -0.018 0.000 1.201 261 Y CB -0.119 38.333 38.460 -0.014 0.000 0.999 261 Y HN 0.222 nan 8.280 nan 0.000 0.541 262 K N -0.200 120.249 120.400 0.082 0.000 2.057 262 K HA -0.168 4.159 4.320 0.011 0.000 0.207 262 K C 2.049 178.652 176.600 0.004 0.000 1.049 262 K CA 1.380 57.687 56.287 0.032 0.000 0.931 262 K CB -0.648 31.852 32.500 0.002 0.000 0.714 262 K HN 0.242 nan 8.250 nan 0.000 0.440 263 L N 1.736 122.942 121.223 -0.028 0.000 1.994 263 L HA -0.118 4.229 4.340 0.011 0.000 0.208 263 L C 2.057 178.921 176.870 -0.010 0.000 1.071 263 L CA 1.485 56.301 54.840 -0.040 0.000 0.745 263 L CB -0.354 41.656 42.059 -0.082 0.000 0.892 263 L HN 0.070 nan 8.230 nan 0.000 0.431 264 I N -0.130 120.449 120.570 0.015 0.000 2.361 264 I HA -0.287 3.889 4.170 0.011 0.000 0.251 264 I C 2.614 178.750 176.117 0.033 0.000 1.133 264 I CA 1.082 62.403 61.300 0.035 0.000 1.413 264 I CB -0.742 37.310 38.000 0.087 0.000 1.073 264 I HN 0.387 nan 8.210 nan 0.000 0.424 265 A N 0.643 123.490 122.820 0.045 0.000 1.883 265 A HA -0.221 4.106 4.320 0.011 0.000 0.217 265 A C 2.263 179.855 177.584 0.013 0.000 1.186 265 A CA 1.710 53.765 52.037 0.031 0.000 0.624 265 A CB -0.440 18.580 19.000 0.033 0.000 0.822 265 A HN 0.340 nan 8.150 nan 0.000 0.444 266 E N 0.168 120.371 120.200 0.005 0.000 2.077 266 E HA -0.124 4.233 4.350 0.011 0.000 0.193 266 E C 2.025 178.619 176.600 -0.009 0.000 0.989 266 E CA 0.943 57.341 56.400 -0.004 0.000 0.800 266 E CB -0.552 29.141 29.700 -0.011 0.000 0.746 266 E HN 0.691 nan 8.360 nan 0.000 0.452 267 L N 0.844 122.056 121.223 -0.018 0.000 2.265 267 L HA -0.098 4.248 4.340 0.011 0.000 0.215 267 L C 2.063 178.909 176.870 -0.040 0.000 1.117 267 L CA 0.744 55.560 54.840 -0.039 0.000 0.782 267 L CB -0.229 41.797 42.059 -0.056 0.000 0.914 267 L HN -0.034 nan 8.230 nan 0.000 0.441 268 S N -1.001 114.691 115.700 -0.014 0.000 2.603 268 S HA 0.028 4.505 4.470 0.011 0.000 0.220 268 S C 0.664 175.275 174.600 0.020 0.000 0.967 268 S CA 0.355 58.556 58.200 0.000 0.000 0.920 268 S CB -0.104 63.103 63.200 0.012 0.000 0.773 268 S HN 0.313 nan 8.310 nan 0.000 0.529 269 K N 1.679 122.088 120.400 0.016 0.000 2.185 269 K HA 0.385 4.712 4.320 0.011 0.000 0.271 269 K C 0.066 176.690 176.600 0.039 0.000 1.013 269 K CA -0.150 56.151 56.287 0.024 0.000 0.943 269 K CB 0.566 33.075 32.500 0.016 0.000 0.998 269 K HN 0.152 nan 8.250 nan 0.000 0.468 270 E N 0.000 120.225 120.200 0.042 0.000 2.725 270 E HA 0.000 4.357 4.350 0.011 0.000 0.291 270 E CA 0.000 56.429 56.400 0.048 0.000 0.976 270 E CB 0.000 29.725 29.700 0.042 0.000 0.812 270 E HN 0.000 nan 8.360 nan 0.000 0.440