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_O 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 KLIAELSK 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 0.000 177.587 177.584 0.004 0.000 1.274 2 A CA 0.000 52.040 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 1.379 121.182 119.800 0.006 0.000 2.333 3 Q HA 0.670 5.010 4.340 -0.000 0.000 0.267 3 Q C 0.135 176.139 176.000 0.006 0.000 1.012 3 Q CA -0.712 55.095 55.803 0.006 0.000 0.824 3 Q CB 2.354 31.096 28.738 0.007 0.000 1.290 3 Q HN 0.867 nan 8.270 nan 0.000 0.449 4 T N -2.190 112.368 114.554 0.006 0.000 2.912 4 T HA 0.572 4.922 4.350 -0.000 0.000 0.280 4 T C 1.020 175.725 174.700 0.008 0.000 0.989 4 T CA 0.028 62.131 62.100 0.006 0.000 0.995 4 T CB 1.260 70.130 68.868 0.003 0.000 1.077 4 T HN 0.945 nan 8.240 nan 0.000 0.531 5 G N 1.056 109.861 108.800 0.008 0.000 2.168 5 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.257 5 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.257 5 G C 0.272 175.184 174.900 0.021 0.000 0.997 5 G CA 0.569 45.678 45.100 0.016 0.000 0.708 5 G HN 1.539 nan 8.290 nan 0.000 0.520 6 T N -2.570 111.995 114.554 0.018 0.000 2.860 6 T HA 0.500 4.850 4.350 -0.000 0.000 0.299 6 T C 1.294 176.009 174.700 0.025 0.000 1.045 6 T CA 0.589 62.701 62.100 0.021 0.000 1.071 6 T CB 1.824 70.703 68.868 0.018 0.000 0.985 6 T HN 0.447 nan 8.240 nan 0.000 0.537 7 E N 1.210 121.427 120.200 0.029 0.000 2.070 7 E HA -0.298 4.052 4.350 -0.000 0.000 0.197 7 E C 2.236 178.857 176.600 0.036 0.000 1.004 7 E CA 1.234 57.655 56.400 0.034 0.000 0.805 7 E CB -0.132 29.587 29.700 0.032 0.000 0.744 7 E HN 0.739 nan 8.360 nan 0.000 0.451 8 R N 0.207 120.726 120.500 0.031 0.000 2.105 8 R HA -0.131 4.209 4.340 -0.000 0.000 0.239 8 R C 2.308 178.629 176.300 0.035 0.000 1.135 8 R CA 1.504 57.623 56.100 0.032 0.000 0.967 8 R CB -0.146 30.169 30.300 0.025 0.000 0.861 8 R HN 0.176 nan 8.270 nan 0.000 0.442 9 V N 1.188 121.120 119.914 0.029 0.000 2.358 9 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 9 V C 2.186 178.299 176.094 0.032 0.000 1.047 9 V CA 1.796 64.112 62.300 0.027 0.000 1.035 9 V CB -0.316 31.517 31.823 0.017 0.000 0.658 9 V HN 0.361 nan 8.190 nan 0.000 0.452 10 K N -0.203 120.213 120.400 0.025 0.000 2.026 10 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 10 K C 2.371 179.027 176.600 0.092 0.000 1.048 10 K CA 1.535 57.828 56.287 0.010 0.000 0.929 10 K CB -0.221 32.282 32.500 0.005 0.000 0.713 10 K HN 0.373 nan 8.250 nan 0.000 0.439 11 R N -0.181 120.376 120.500 0.096 0.000 2.090 11 R HA -0.030 4.310 4.340 -0.000 0.000 0.228 11 R C 2.492 178.856 176.300 0.106 0.000 1.110 11 R CA 1.043 57.215 56.100 0.120 0.000 0.973 11 R CB -0.376 29.974 30.300 0.083 0.000 0.869 11 R HN 0.297 nan 8.270 nan 0.000 0.440 12 G N 1.399 110.247 108.800 0.080 0.000 2.442 12 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.219 12 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.219 12 G C 1.374 176.319 174.900 0.075 0.000 1.141 12 G CA 0.908 46.047 45.100 0.065 0.000 0.763 12 G HN 0.176 nan 8.290 nan 0.000 0.554 13 M N 1.772 121.439 119.600 0.112 0.000 2.080 13 M HA 0.088 4.568 4.480 -0.000 0.000 0.260 13 M C 2.655 179.010 176.300 0.091 0.000 1.068 13 M CA 1.822 57.205 55.300 0.139 0.000 1.109 13 M CB -0.626 32.121 32.600 0.246 0.000 1.342 13 M HN 0.217 nan 8.290 nan 0.000 0.405 14 A N -0.333 122.548 122.820 0.102 0.000 1.933 14 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 14 A C 1.999 179.567 177.584 -0.028 0.000 1.175 14 A CA 1.786 53.764 52.037 -0.099 0.000 0.628 14 A CB -0.846 18.093 19.000 -0.103 0.000 0.814 14 A HN 0.618 nan 8.150 nan 0.000 0.444 15 E N -0.354 119.866 120.200 0.033 0.000 2.160 15 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 15 E C 1.732 178.356 176.600 0.040 0.000 0.991 15 E CA 1.001 57.428 56.400 0.045 0.000 0.810 15 E CB -0.332 29.395 29.700 0.045 0.000 0.742 15 E HN 0.544 nan 8.360 nan 0.000 0.466 16 M N 0.308 119.926 119.600 0.030 0.000 2.619 16 M HA -0.021 4.459 4.480 -0.000 0.000 0.251 16 M C 1.538 177.851 176.300 0.021 0.000 1.106 16 M CA 0.799 56.114 55.300 0.025 0.000 1.086 16 M CB -0.183 32.431 32.600 0.024 0.000 1.465 16 M HN 0.003 nan 8.290 nan 0.000 0.506 17 Q N 0.492 120.302 119.800 0.017 0.000 2.424 17 Q HA 0.111 4.451 4.340 -0.000 0.000 0.204 17 Q C 0.248 176.363 176.000 0.192 0.000 0.933 17 Q CA 0.228 56.057 55.803 0.044 0.000 0.929 17 Q CB 0.320 28.989 28.738 -0.116 0.000 1.037 17 Q HN 0.494 nan 8.270 nan 0.000 0.511 18 K N 0.310 120.802 120.400 0.155 0.000 2.485 18 K HA 0.098 4.418 4.320 -0.000 0.000 0.277 18 K C 0.872 177.467 176.600 -0.009 0.000 0.990 18 K CA 0.863 57.215 56.287 0.109 0.000 0.994 18 K CB 0.203 32.740 32.500 0.061 0.000 0.906 18 K HN 0.320 nan 8.250 nan 0.000 0.488 19 G N 1.124 109.842 108.800 -0.137 0.000 2.162 19 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 19 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 19 G C 0.348 175.165 174.900 -0.139 0.000 0.976 19 G CA 0.105 45.121 45.100 -0.141 0.000 0.655 19 G HN 0.896 nan 8.290 nan 0.000 0.533 20 G N -1.835 106.884 108.800 -0.135 0.000 2.932 20 G HA2 0.770 4.730 3.960 -0.000 0.000 0.283 20 G HA3 0.770 4.730 3.960 -0.000 0.000 0.283 20 G C -0.861 173.964 174.900 -0.125 0.000 1.336 20 G CA -0.108 44.935 45.100 -0.096 0.000 1.056 20 G HN 0.949 nan 8.290 nan 0.000 0.522 21 V N 0.485 120.358 119.914 -0.069 0.000 2.448 21 V HA 0.439 4.558 4.120 -0.000 0.000 0.295 21 V C -0.376 175.696 176.094 -0.037 0.000 1.025 21 V CA -0.478 61.785 62.300 -0.061 0.000 0.859 21 V CB 1.421 33.217 31.823 -0.045 0.000 0.988 21 V HN 0.524 nan 8.190 nan 0.000 0.431 22 I N 5.403 125.927 120.570 -0.077 0.000 2.336 22 I HA 0.487 4.657 4.170 -0.000 0.000 0.292 22 I C -0.177 175.987 176.117 0.078 0.000 0.991 22 I CA -0.185 61.070 61.300 -0.074 0.000 1.227 22 I CB 1.453 39.244 38.000 -0.348 0.000 1.366 22 I HN 0.432 nan 8.210 nan 0.000 0.466 23 M N 4.779 124.451 119.600 0.121 0.000 2.294 23 M HA 0.338 4.818 4.480 -0.000 0.000 0.335 23 M C -1.016 175.412 176.300 0.213 0.000 1.079 23 M CA -0.875 54.535 55.300 0.183 0.000 0.982 23 M CB 1.658 34.376 32.600 0.198 0.000 1.651 23 M HN 0.374 nan 8.290 nan 0.000 0.437 24 D N 2.812 123.350 120.400 0.231 0.000 2.390 24 D HA 0.346 4.986 4.640 -0.000 0.000 0.249 24 D C -0.497 175.923 176.300 0.200 0.000 1.144 24 D CA 0.170 54.283 54.000 0.189 0.000 0.880 24 D CB 0.955 41.852 40.800 0.163 0.000 1.182 24 D HN 0.399 nan 8.370 nan 0.000 0.451 25 V N -0.024 119.937 119.914 0.080 0.000 3.007 25 V HA 0.528 4.648 4.120 -0.000 0.000 0.311 25 V C 0.516 176.559 176.094 -0.086 0.000 1.120 25 V CA -0.854 61.404 62.300 -0.069 0.000 0.980 25 V CB 1.948 33.715 31.823 -0.094 0.000 1.033 25 V HN 0.563 nan 8.190 nan 0.000 0.429 26 I N -0.488 119.985 120.570 -0.161 0.000 4.227 26 I HA 0.544 4.714 4.170 -0.000 0.000 0.334 26 I C 0.186 176.238 176.117 -0.107 0.000 1.341 26 I CA 0.132 61.368 61.300 -0.105 0.000 1.123 26 I CB 0.220 38.166 38.000 -0.090 0.000 1.097 26 I HN 0.890 nan 8.210 nan 0.000 0.399 27 N N 0.518 119.131 118.700 -0.146 0.000 3.277 27 N HA 0.464 5.204 4.740 -0.000 0.000 0.278 27 N C 0.365 175.812 175.510 -0.105 0.000 1.544 27 N CA -0.142 52.843 53.050 -0.109 0.000 0.869 27 N CB 0.982 39.408 38.487 -0.102 0.000 1.584 27 N HN -0.131 nan 8.380 nan 0.000 0.564 28 A N -0.467 122.311 122.820 -0.070 0.000 1.930 28 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 28 A C 1.775 179.328 177.584 -0.052 0.000 1.175 28 A CA 1.768 53.776 52.037 -0.049 0.000 0.627 28 A CB -0.978 18.004 19.000 -0.030 0.000 0.815 28 A HN 0.818 nan 8.150 nan 0.000 0.443 29 E N -0.250 119.910 120.200 -0.068 0.000 2.028 29 E HA -0.244 4.106 4.350 -0.000 0.000 0.191 29 E C 2.182 178.737 176.600 -0.076 0.000 0.988 29 E CA 1.332 57.701 56.400 -0.053 0.000 0.799 29 E CB -0.197 29.473 29.700 -0.050 0.000 0.755 29 E HN 0.742 nan 8.360 nan 0.000 0.447 30 Q N -0.017 119.646 119.800 -0.228 0.000 2.061 30 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 30 Q C 2.243 178.160 176.000 -0.138 0.000 0.984 30 Q CA 1.471 56.983 55.803 -0.484 0.000 0.846 30 Q CB -0.237 27.853 28.738 -1.080 0.000 0.902 30 Q HN 0.342 nan 8.270 nan 0.000 0.421 31 A N 1.548 124.309 122.820 -0.097 0.000 1.908 31 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 31 A C 1.953 179.565 177.584 0.047 0.000 1.181 31 A CA 1.680 53.718 52.037 0.001 0.000 0.627 31 A CB -0.355 18.637 19.000 -0.014 0.000 0.818 31 A HN 0.212 nan 8.150 nan 0.000 0.445 32 K N -0.575 119.844 120.400 0.033 0.000 2.057 32 K HA -0.039 4.281 4.320 -0.000 0.000 0.207 32 K C 1.853 178.503 176.600 0.082 0.000 1.049 32 K CA 1.452 57.767 56.287 0.047 0.000 0.931 32 K CB -0.387 32.131 32.500 0.030 0.000 0.714 32 K HN 0.529 nan 8.250 nan 0.000 0.440 33 I N 1.280 121.926 120.570 0.125 0.000 2.163 33 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 33 I C 2.571 178.796 176.117 0.180 0.000 1.085 33 I CA 1.251 62.659 61.300 0.181 0.000 1.347 33 I CB -0.446 37.746 38.000 0.321 0.000 1.044 33 I HN 0.176 nan 8.210 nan 0.000 0.408 34 A N 0.286 123.248 122.820 0.238 0.000 1.865 34 A HA -0.304 4.016 4.320 -0.000 0.000 0.217 34 A C 2.322 179.967 177.584 0.102 0.000 1.191 34 A CA 2.167 54.319 52.037 0.190 0.000 0.623 34 A CB -0.791 18.347 19.000 0.230 0.000 0.826 34 A HN 0.515 nan 8.150 nan 0.000 0.444 35 E N -0.238 120.012 120.200 0.084 0.000 2.085 35 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 35 E C 1.903 178.529 176.600 0.044 0.000 0.994 35 E CA 1.488 57.920 56.400 0.053 0.000 0.801 35 E CB -0.153 29.572 29.700 0.042 0.000 0.743 35 E HN 0.758 nan 8.360 nan 0.000 0.453 36 E N -0.189 120.042 120.200 0.052 0.000 2.150 36 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 36 E C 1.839 178.461 176.600 0.035 0.000 0.985 36 E CA 0.784 57.209 56.400 0.041 0.000 0.814 36 E CB -0.047 29.681 29.700 0.047 0.000 0.752 36 E HN 0.324 nan 8.360 nan 0.000 0.466 37 A N 0.185 123.030 122.820 0.042 0.000 2.167 37 A HA 0.170 4.490 4.320 -0.000 0.000 0.214 37 A C 1.749 179.341 177.584 0.013 0.000 1.151 37 A CA 0.987 53.039 52.037 0.026 0.000 0.735 37 A CB -0.224 18.791 19.000 0.026 0.000 0.802 37 A HN 0.352 nan 8.150 nan 0.000 0.467 38 G N -2.266 106.544 108.800 0.017 0.000 2.148 38 G HA2 0.164 4.124 3.960 -0.000 0.000 0.203 38 G HA3 0.164 4.124 3.960 -0.000 0.000 0.203 38 G C 0.381 175.283 174.900 0.003 0.000 0.993 38 G CA 0.114 45.217 45.100 0.005 0.000 0.661 38 G HN 1.557 nan 8.290 nan 0.000 0.518 39 A N 0.168 122.998 122.820 0.017 0.000 2.565 39 A HA 0.541 4.861 4.320 -0.000 0.000 0.237 39 A C 1.879 179.468 177.584 0.008 0.000 1.053 39 A CA 0.926 52.973 52.037 0.017 0.000 0.755 39 A CB 0.502 19.529 19.000 0.045 0.000 0.980 39 A HN 1.683 nan 8.150 nan 0.000 0.506 40 V N -0.336 119.576 119.914 -0.004 0.000 3.129 40 V HA 0.478 4.598 4.120 -0.000 0.000 0.259 40 V C 0.792 176.878 176.094 -0.014 0.000 1.116 40 V CA 1.254 63.549 62.300 -0.008 0.000 1.127 40 V CB -1.565 30.253 31.823 -0.008 0.000 0.742 40 V HN 1.872 nan 8.190 nan 0.000 0.474 41 A N -0.245 122.567 122.820 -0.014 0.000 2.601 41 A HA 0.776 5.096 4.320 -0.000 0.000 0.291 41 A C -0.901 176.699 177.584 0.025 0.000 1.075 41 A CA 0.017 52.050 52.037 -0.006 0.000 0.671 41 A CB 1.625 20.599 19.000 -0.043 0.000 1.277 41 A HN 1.333 nan 8.150 nan 0.000 0.417 42 V N -1.822 118.119 119.914 0.045 0.000 2.769 42 V HA 0.888 5.008 4.120 -0.000 0.000 0.312 42 V C -0.400 175.743 176.094 0.082 0.000 1.061 42 V CA -0.734 61.611 62.300 0.074 0.000 0.931 42 V CB 1.643 33.506 31.823 0.067 0.000 1.010 42 V HN 1.263 nan 8.190 nan 0.000 0.433 43 M N 4.471 124.138 119.600 0.112 0.000 2.047 43 M HA 0.797 5.277 4.480 -0.000 0.000 0.342 43 M C 0.008 176.349 176.300 0.068 0.000 1.058 43 M CA -0.446 54.920 55.300 0.110 0.000 0.991 43 M CB 0.438 33.137 32.600 0.165 0.000 1.474 43 M HN 1.156 nan 8.290 nan 0.000 0.419 44 A N 6.675 129.518 122.820 0.039 0.000 2.404 44 A HA 0.645 4.965 4.320 -0.000 0.000 0.273 44 A C -0.969 176.620 177.584 0.009 0.000 1.144 44 A CA -0.343 51.702 52.037 0.014 0.000 0.806 44 A CB -0.155 18.847 19.000 0.003 0.000 1.080 44 A HN 0.915 nan 8.150 nan 0.000 0.509 45 L N 1.919 123.142 121.223 0.001 0.000 2.354 45 L HA 0.394 4.734 4.340 -0.000 0.000 0.269 45 L C 1.205 178.066 176.870 -0.015 0.000 1.005 45 L CA -0.455 54.384 54.840 -0.002 0.000 0.819 45 L CB 2.033 44.097 42.059 0.008 0.000 1.311 45 L HN 1.033 nan 8.230 nan 0.000 0.423 46 E N 1.780 121.972 120.200 -0.014 0.000 2.030 46 E HA 0.046 4.396 4.350 -0.000 0.000 0.189 46 E C 0.343 176.933 176.600 -0.017 0.000 0.974 46 E CA 0.782 57.171 56.400 -0.018 0.000 0.807 46 E CB 0.533 30.223 29.700 -0.017 0.000 0.771 46 E HN 0.512 nan 8.360 nan 0.000 0.451 47 R N -0.673 119.820 120.500 -0.011 0.000 2.888 47 R HA 0.417 4.757 4.340 -0.000 0.000 0.264 47 R C -1.439 174.861 176.300 -0.000 0.000 1.045 47 R CA -0.792 55.304 56.100 -0.007 0.000 0.962 47 R CB 2.217 32.513 30.300 -0.006 0.000 1.210 47 R HN -0.048 nan 8.270 nan 0.000 0.479 48 V N 3.781 123.698 119.914 0.005 0.000 2.446 48 V HA 0.078 4.198 4.120 -0.000 0.000 0.276 48 V C -1.698 174.401 176.094 0.009 0.000 1.030 48 V CA -0.831 61.477 62.300 0.013 0.000 1.033 48 V CB 1.024 32.859 31.823 0.020 0.000 0.993 48 V HN 0.717 nan 8.190 nan 0.000 0.477 49 P HA -0.161 nan 4.420 nan 0.000 0.216 49 P C 1.582 178.885 177.300 0.005 0.000 1.150 49 P CA 1.631 64.734 63.100 0.004 0.000 0.837 49 P CB 0.224 31.925 31.700 0.002 0.000 0.786 50 A N -0.084 122.741 122.820 0.009 0.000 1.978 50 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 50 A C 1.763 179.352 177.584 0.008 0.000 1.170 50 A CA 2.279 54.322 52.037 0.009 0.000 0.636 50 A CB -1.399 17.609 19.000 0.013 0.000 0.810 50 A HN 0.143 nan 8.150 nan 0.000 0.448 51 D N -0.230 120.174 120.400 0.008 0.000 2.162 51 D HA -0.023 4.617 4.640 -0.000 0.000 0.203 51 D C 1.737 178.039 176.300 0.004 0.000 0.967 51 D CA 0.845 54.848 54.000 0.006 0.000 0.840 51 D CB -0.287 40.517 40.800 0.006 0.000 0.972 51 D HN 0.507 nan 8.370 nan 0.000 0.482 52 I N 0.544 121.116 120.570 0.003 0.000 2.179 52 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 52 I C 2.302 178.421 176.117 0.002 0.000 1.088 52 I CA 1.181 62.482 61.300 0.002 0.000 1.357 52 I CB -0.087 37.913 38.000 0.001 0.000 1.051 52 I HN -0.074 nan 8.210 nan 0.000 0.409 53 R N 0.555 121.057 120.500 0.003 0.000 2.119 53 R HA 0.059 4.399 4.340 -0.000 0.000 0.222 53 R C 2.067 178.369 176.300 0.003 0.000 1.088 53 R CA 1.019 57.120 56.100 0.003 0.000 0.984 53 R CB -0.261 30.041 30.300 0.002 0.000 0.884 53 R HN 0.281 nan 8.270 nan 0.000 0.447 54 A N 0.683 123.506 122.820 0.004 0.000 2.255 54 A HA 0.153 4.473 4.320 -0.000 0.000 0.206 54 A C 1.587 179.173 177.584 0.003 0.000 1.193 54 A CA 0.941 52.980 52.037 0.004 0.000 0.794 54 A CB -0.097 18.906 19.000 0.005 0.000 0.794 54 A HN 0.319 nan 8.150 nan 0.000 0.481 55 A N -1.179 121.643 122.820 0.002 0.000 2.470 55 A HA 0.485 4.805 4.320 -0.000 0.000 0.251 55 A C 1.422 179.007 177.584 0.002 0.000 1.245 55 A CA 0.578 52.616 52.037 0.002 0.000 0.932 55 A CB -0.147 18.854 19.000 0.002 0.000 1.037 55 A HN 0.634 nan 8.150 nan 0.000 0.522 56 G N 0.454 109.255 108.800 0.002 0.000 3.678 56 G HA2 0.429 4.389 3.960 -0.000 0.000 0.287 56 G HA3 0.429 4.389 3.960 -0.000 0.000 0.287 56 G C 0.764 175.665 174.900 0.002 0.000 1.280 56 G CA 0.316 45.417 45.100 0.002 0.000 1.118 56 G HN 0.614 nan 8.290 nan 0.000 0.563 57 G N -0.176 108.625 108.800 0.002 0.000 3.077 57 G HA2 0.177 4.137 3.960 -0.000 0.000 0.259 57 G HA3 0.177 4.137 3.960 -0.000 0.000 0.259 57 G C 0.035 174.937 174.900 0.003 0.000 1.268 57 G CA -0.143 44.959 45.100 0.003 0.000 0.944 57 G HN 0.335 nan 8.290 nan 0.000 0.632 58 V N 0.715 120.632 119.914 0.004 0.000 2.406 58 V HA 0.514 4.634 4.120 -0.000 0.000 0.272 58 V C 0.813 176.909 176.094 0.004 0.000 1.043 58 V CA -0.178 62.126 62.300 0.006 0.000 0.915 58 V CB 0.813 32.643 31.823 0.011 0.000 0.988 58 V HN 0.985 nan 8.190 nan 0.000 0.466 59 A N 7.003 129.825 122.820 0.003 0.000 2.252 59 A HA 0.745 5.065 4.320 -0.000 0.000 0.309 59 A C 0.200 177.782 177.584 -0.004 0.000 1.285 59 A CA -0.542 51.494 52.037 -0.001 0.000 0.900 59 A CB 0.363 19.362 19.000 -0.002 0.000 1.157 59 A HN 0.876 nan 8.150 nan 0.000 0.536 60 R N 1.702 122.194 120.500 -0.013 0.000 2.960 60 R HA 0.519 4.859 4.340 -0.000 0.000 0.249 60 R C 0.080 176.354 176.300 -0.044 0.000 1.192 60 R CA -1.136 54.946 56.100 -0.030 0.000 1.035 60 R CB 1.120 31.400 30.300 -0.034 0.000 1.234 60 R HN 0.840 nan 8.270 nan 0.000 0.493 61 M N 1.553 121.106 119.600 -0.077 0.000 2.235 61 M HA 0.001 4.481 4.480 -0.000 0.000 0.336 61 M C -0.217 176.055 176.300 -0.047 0.000 1.146 61 M CA 0.436 55.694 55.300 -0.070 0.000 1.018 61 M CB 0.511 33.046 32.600 -0.107 0.000 1.694 61 M HN 0.757 nan 8.290 nan 0.000 0.451 62 A N 3.956 126.755 122.820 -0.034 0.000 2.445 62 A HA 0.063 4.383 4.320 -0.000 0.000 0.242 62 A C -0.130 177.438 177.584 -0.027 0.000 1.075 62 A CA -0.397 51.625 52.037 -0.026 0.000 0.777 62 A CB 0.074 19.061 19.000 -0.020 0.000 1.013 62 A HN 0.864 nan 8.150 nan 0.000 0.493 63 D N 2.219 122.605 120.400 -0.023 0.000 2.581 63 D HA 0.027 4.667 4.640 -0.000 0.000 0.238 63 D C -1.446 174.843 176.300 -0.019 0.000 1.145 63 D CA -1.130 52.858 54.000 -0.020 0.000 0.866 63 D CB 0.758 41.548 40.800 -0.017 0.000 1.151 63 D HN 0.144 nan 8.370 nan 0.000 0.500 64 P HA -0.125 nan 4.420 nan 0.000 0.220 64 P C 1.188 178.481 177.300 -0.013 0.000 1.144 64 P CA 1.136 64.227 63.100 -0.015 0.000 0.800 64 P CB 0.171 31.863 31.700 -0.012 0.000 0.772 65 T N -0.544 114.003 114.554 -0.013 0.000 2.720 65 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 65 T C 1.755 176.446 174.700 -0.015 0.000 1.037 65 T CA 1.140 63.233 62.100 -0.012 0.000 1.144 65 T CB -0.809 68.052 68.868 -0.012 0.000 0.864 65 T HN 0.128 nan 8.240 nan 0.000 0.444 66 I N 0.894 121.453 120.570 -0.017 0.000 2.179 66 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 66 I C 2.502 178.608 176.117 -0.019 0.000 1.088 66 I CA 0.936 62.224 61.300 -0.021 0.000 1.357 66 I CB -0.569 37.417 38.000 -0.023 0.000 1.051 66 I HN 0.090 nan 8.210 nan 0.000 0.409 67 V N 0.823 120.727 119.914 -0.016 0.000 2.332 67 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 67 V C 2.338 178.426 176.094 -0.011 0.000 1.055 67 V CA 1.942 64.234 62.300 -0.013 0.000 1.038 67 V CB -0.750 31.065 31.823 -0.013 0.000 0.651 67 V HN 0.447 nan 8.190 nan 0.000 0.450 68 E N -0.291 119.903 120.200 -0.011 0.000 2.072 68 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 68 E C 2.304 178.898 176.600 -0.010 0.000 0.985 68 E CA 1.182 57.577 56.400 -0.009 0.000 0.801 68 E CB -0.127 29.567 29.700 -0.008 0.000 0.750 68 E HN 0.662 nan 8.360 nan 0.000 0.452 69 E N 0.278 120.470 120.200 -0.013 0.000 2.070 69 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 69 E C 2.180 178.771 176.600 -0.015 0.000 1.004 69 E CA 1.331 57.722 56.400 -0.015 0.000 0.805 69 E CB 0.054 29.741 29.700 -0.021 0.000 0.744 69 E HN 0.059 nan 8.360 nan 0.000 0.451 70 V N 0.960 120.864 119.914 -0.016 0.000 2.295 70 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 70 V C 2.325 178.416 176.094 -0.005 0.000 1.049 70 V CA 1.815 64.107 62.300 -0.014 0.000 1.024 70 V CB -0.383 31.432 31.823 -0.014 0.000 0.648 70 V HN 0.345 nan 8.190 nan 0.000 0.447 71 M N 0.100 119.698 119.600 -0.003 0.000 2.149 71 M HA -0.188 4.292 4.480 -0.000 0.000 0.261 71 M C 1.917 178.217 176.300 0.000 0.000 1.064 71 M CA 1.683 56.983 55.300 0.000 0.000 1.102 71 M CB -0.560 32.039 32.600 -0.001 0.000 1.369 71 M HN 0.379 nan 8.290 nan 0.000 0.408 72 N N 0.206 118.904 118.700 -0.002 0.000 2.512 72 N HA 0.007 4.747 4.740 -0.000 0.000 0.183 72 N C 1.362 176.871 175.510 -0.000 0.000 1.073 72 N CA 1.120 54.169 53.050 -0.001 0.000 0.911 72 N CB -0.067 38.418 38.487 -0.003 0.000 0.964 72 N HN 0.324 nan 8.380 nan 0.000 0.447 73 A N 0.149 122.968 122.820 -0.001 0.000 2.147 73 A HA 0.199 4.519 4.320 -0.000 0.000 0.211 73 A C 0.899 178.487 177.584 0.006 0.000 1.160 73 A CA 0.262 52.299 52.037 0.000 0.000 0.781 73 A CB 0.221 19.218 19.000 -0.006 0.000 0.842 73 A HN 0.071 nan 8.150 nan 0.000 0.475 74 V N -3.588 116.331 119.914 0.008 0.000 3.159 74 V HA 0.682 4.802 4.120 -0.000 0.000 0.308 74 V C 0.452 176.554 176.094 0.012 0.000 1.190 74 V CA 0.120 62.428 62.300 0.013 0.000 1.037 74 V CB 1.487 33.321 31.823 0.019 0.000 1.060 74 V HN 0.430 nan 8.190 nan 0.000 0.437 75 S N 1.506 117.215 115.700 0.014 0.000 2.524 75 S HA 0.326 4.796 4.470 -0.000 0.000 0.215 75 S C 0.649 175.256 174.600 0.013 0.000 0.986 75 S CA 0.287 58.495 58.200 0.012 0.000 0.911 75 S CB -0.644 62.562 63.200 0.011 0.000 0.805 75 S HN 1.071 nan 8.310 nan 0.000 0.501 76 I N -0.366 120.213 120.570 0.015 0.000 2.886 76 I HA 0.543 4.713 4.170 -0.000 0.000 0.299 76 I C -2.604 173.523 176.117 0.017 0.000 1.044 76 I CA -2.717 58.592 61.300 0.015 0.000 1.310 76 I CB -0.175 37.834 38.000 0.016 0.000 1.441 76 I HN -0.171 nan 8.210 nan 0.000 0.578 77 P HA 0.101 nan 4.420 nan 0.000 0.268 77 P C -0.769 176.546 177.300 0.026 0.000 1.208 77 P CA -0.118 62.996 63.100 0.024 0.000 0.777 77 P CB 0.678 32.395 31.700 0.029 0.000 0.875 78 V N 3.587 123.520 119.914 0.030 0.000 2.444 78 V HA 0.344 4.464 4.120 -0.000 0.000 0.294 78 V C 0.360 176.479 176.094 0.041 0.000 1.022 78 V CA -0.356 61.963 62.300 0.031 0.000 0.850 78 V CB 1.184 33.019 31.823 0.019 0.000 0.992 78 V HN 0.470 nan 8.190 nan 0.000 0.426 79 M N 3.611 123.247 119.600 0.059 0.000 2.444 79 M HA 0.894 5.374 4.480 -0.000 0.000 0.319 79 M C -0.031 176.295 176.300 0.044 0.000 1.183 79 M CA -0.424 54.919 55.300 0.072 0.000 1.032 79 M CB 1.985 34.659 32.600 0.123 0.000 1.569 79 M HN 0.710 nan 8.290 nan 0.000 0.468 80 A N 1.108 123.941 122.820 0.021 0.000 2.609 80 A HA 0.682 5.002 4.320 -0.000 0.000 0.291 80 A C -1.488 176.092 177.584 -0.007 0.000 1.096 80 A CA -1.001 51.039 52.037 0.004 0.000 0.684 80 A CB 1.661 20.655 19.000 -0.011 0.000 1.282 80 A HN 0.779 nan 8.150 nan 0.000 0.412 81 K N 0.491 120.887 120.400 -0.006 0.000 2.156 81 K HA 0.667 4.987 4.320 -0.000 0.000 0.271 81 K C -0.277 176.320 176.600 -0.004 0.000 0.995 81 K CA -0.233 56.051 56.287 -0.004 0.000 0.890 81 K CB 2.029 34.525 32.500 -0.007 0.000 1.073 81 K HN 0.830 nan 8.250 nan 0.000 0.454 82 A N 3.105 125.938 122.820 0.022 0.000 2.340 82 A HA 0.440 4.760 4.320 -0.000 0.000 0.331 82 A C -0.392 177.216 177.584 0.040 0.000 1.140 82 A CA -0.872 51.183 52.037 0.031 0.000 0.801 82 A CB 0.741 19.792 19.000 0.085 0.000 1.234 82 A HN 0.739 nan 8.150 nan 0.000 0.469 83 R N 0.809 121.331 120.500 0.037 0.000 2.623 83 R HA 0.167 4.507 4.340 -0.000 0.000 0.271 83 R C -0.455 175.879 176.300 0.057 0.000 1.043 83 R CA 0.092 56.223 56.100 0.053 0.000 1.083 83 R CB 0.229 30.584 30.300 0.092 0.000 0.974 83 R HN 0.646 nan 8.270 nan 0.000 0.436 84 I N 2.041 122.599 120.570 -0.020 0.000 2.752 84 I HA -0.141 4.029 4.170 -0.000 0.000 0.289 84 I C 1.482 177.550 176.117 -0.081 0.000 1.197 84 I CA 1.448 62.675 61.300 -0.123 0.000 1.432 84 I CB 0.454 38.270 38.000 -0.307 0.000 1.359 84 I HN 0.998 nan 8.210 nan 0.000 0.571 85 G N 4.217 112.981 108.800 -0.060 0.000 2.184 85 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.264 85 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.264 85 G C 0.476 175.402 174.900 0.043 0.000 0.975 85 G CA -0.111 44.989 45.100 -0.001 0.000 0.642 85 G HN 0.769 nan 8.290 nan 0.000 0.536 86 H N 0.997 120.080 119.070 0.021 0.000 2.982 86 H HA 0.423 4.979 4.556 0.000 0.000 0.261 86 H C 1.940 177.320 175.328 0.087 0.000 1.603 86 H CA -0.126 55.950 56.048 0.046 0.000 1.398 86 H CB -0.467 29.316 29.762 0.035 0.000 1.693 86 H HN 0.351 nan 8.280 nan 0.000 0.535 87 I N 2.775 123.472 120.570 0.211 0.000 2.151 87 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 87 I C 2.102 178.413 176.117 0.324 0.000 1.080 87 I CA 1.077 62.536 61.300 0.265 0.000 1.339 87 I CB -0.014 38.074 38.000 0.147 0.000 1.039 87 I HN 0.334 nan 8.210 nan 0.000 0.409 88 V N 0.200 120.324 119.914 0.350 0.000 2.453 88 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 88 V C 2.300 178.517 176.094 0.205 0.000 1.048 88 V CA 1.579 64.038 62.300 0.265 0.000 1.049 88 V CB -0.631 31.334 31.823 0.237 0.000 0.672 88 V HN 0.408 nan 8.190 nan 0.000 0.457 89 E N 0.578 120.872 120.200 0.158 0.000 2.085 89 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 89 E C 2.354 178.996 176.600 0.071 0.000 0.994 89 E CA 1.420 57.784 56.400 -0.061 0.000 0.801 89 E CB -0.299 29.218 29.700 -0.305 0.000 0.743 89 E HN 0.604 nan 8.360 nan 0.000 0.453 90 A N 1.530 124.460 122.820 0.184 0.000 1.877 90 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 90 A C 2.073 179.843 177.584 0.310 0.000 1.186 90 A CA 1.068 53.247 52.037 0.236 0.000 0.620 90 A CB -0.273 18.918 19.000 0.317 0.000 0.822 90 A HN 0.026 nan 8.150 nan 0.000 0.443 91 R N -0.382 120.345 120.500 0.379 0.000 2.120 91 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 91 R C 2.090 178.468 176.300 0.130 0.000 1.123 91 R CA 1.305 57.560 56.100 0.259 0.000 0.975 91 R CB -1.168 29.222 30.300 0.150 0.000 0.866 91 R HN 0.443 nan 8.270 nan 0.000 0.446 92 V N 1.564 121.537 119.914 0.098 0.000 2.270 92 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 92 V C 2.538 178.649 176.094 0.029 0.000 1.043 92 V CA 1.459 63.788 62.300 0.048 0.000 1.014 92 V CB -0.459 31.379 31.823 0.026 0.000 0.645 92 V HN 0.197 nan 8.190 nan 0.000 0.447 93 L N -0.084 121.152 121.223 0.022 0.000 2.042 93 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 93 L C 2.607 179.467 176.870 -0.017 0.000 1.076 93 L CA 2.182 57.016 54.840 -0.011 0.000 0.749 93 L CB -0.585 41.451 42.059 -0.039 0.000 0.893 93 L HN 0.485 nan 8.230 nan 0.000 0.432 94 E N 0.433 120.640 120.200 0.011 0.000 2.051 94 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 94 E C 2.213 178.821 176.600 0.012 0.000 0.991 94 E CA 1.282 57.691 56.400 0.013 0.000 0.799 94 E CB -0.045 29.718 29.700 0.105 0.000 0.748 94 E HN 0.441 nan 8.360 nan 0.000 0.449 95 A N 0.688 123.523 122.820 0.024 0.000 1.978 95 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 95 A C 2.127 179.714 177.584 0.003 0.000 1.170 95 A CA 1.642 53.687 52.037 0.013 0.000 0.636 95 A CB -0.507 18.503 19.000 0.016 0.000 0.810 95 A HN 0.346 nan 8.150 nan 0.000 0.448 96 M N -1.612 117.988 119.600 0.000 0.000 2.476 96 M HA 0.107 4.587 4.480 -0.000 0.000 0.262 96 M C 1.409 177.704 176.300 -0.009 0.000 1.079 96 M CA 1.021 56.318 55.300 -0.005 0.000 1.104 96 M CB 0.057 32.652 32.600 -0.008 0.000 1.409 96 M HN 0.648 nan 8.290 nan 0.000 0.467 97 G N 0.532 109.323 108.800 -0.014 0.000 2.132 97 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.234 97 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.234 97 G C 0.052 174.937 174.900 -0.024 0.000 0.989 97 G CA -0.236 44.853 45.100 -0.018 0.000 0.676 97 G HN 0.280 nan 8.290 nan 0.000 0.522 98 V N 1.050 120.944 119.914 -0.033 0.000 2.720 98 V HA 0.046 4.166 4.120 -0.000 0.000 0.307 98 V C 1.513 177.577 176.094 -0.050 0.000 1.071 98 V CA 1.116 63.395 62.300 -0.036 0.000 1.199 98 V CB 0.897 32.689 31.823 -0.051 0.000 0.900 98 V HN 0.404 nan 8.190 nan 0.000 0.494 99 D N 2.249 122.642 120.400 -0.012 0.000 2.249 99 D HA 0.032 4.672 4.640 -0.000 0.000 0.205 99 D C -0.213 176.093 176.300 0.010 0.000 0.962 99 D CA 1.370 55.374 54.000 0.007 0.000 0.860 99 D CB 0.458 41.292 40.800 0.056 0.000 0.955 99 D HN 0.584 nan 8.370 nan 0.000 0.505 100 Y N -0.243 119.990 120.300 -0.112 0.000 2.442 100 Y HA 0.315 4.865 4.550 -0.000 0.000 0.330 100 Y C -0.932 174.848 175.900 -0.200 0.000 1.100 100 Y CA -0.676 57.333 58.100 -0.153 0.000 1.034 100 Y CB 1.663 40.073 38.460 -0.084 0.000 1.285 100 Y HN -0.309 nan 8.280 nan 0.000 0.440 101 I N 3.871 124.270 120.570 -0.285 0.000 2.359 101 I HA 0.208 4.378 4.170 -0.000 0.000 0.294 101 I C -0.688 175.399 176.117 -0.051 0.000 0.987 101 I CA -0.562 60.559 61.300 -0.299 0.000 1.225 101 I CB 1.140 38.695 38.000 -0.742 0.000 1.366 101 I HN 0.515 nan 8.210 nan 0.000 0.466 102 D N 6.860 127.278 120.400 0.031 0.000 2.380 102 D HA 0.027 4.667 4.640 -0.000 0.000 0.230 102 D C -0.104 176.256 176.300 0.099 0.000 1.154 102 D CA -0.205 53.835 54.000 0.066 0.000 0.859 102 D CB 0.771 41.559 40.800 -0.019 0.000 1.045 102 D HN 0.454 nan 8.370 nan 0.000 0.495 103 E N 3.025 123.339 120.200 0.191 0.000 1.932 103 E HA 0.123 4.473 4.350 -0.000 0.000 0.275 103 E C -1.012 175.637 176.600 0.081 0.000 1.159 103 E CA -0.191 56.307 56.400 0.164 0.000 0.905 103 E CB 0.257 30.063 29.700 0.177 0.000 1.059 103 E HN 0.201 nan 8.360 nan 0.000 0.400 104 S N 3.680 119.403 115.700 0.038 0.000 2.449 104 S HA 0.064 4.534 4.470 -0.000 0.000 0.310 104 S C 0.935 175.532 174.600 -0.005 0.000 1.096 104 S CA -0.787 57.415 58.200 0.004 0.000 1.095 104 S CB 1.213 64.404 63.200 -0.016 0.000 1.007 104 S HN 0.650 nan 8.310 nan 0.000 0.474 105 E N 4.334 124.532 120.200 -0.004 0.000 2.409 105 E HA -0.091 4.259 4.350 -0.000 0.000 0.198 105 E C 1.529 178.123 176.600 -0.010 0.000 1.024 105 E CA 1.250 57.645 56.400 -0.008 0.000 0.861 105 E CB -0.548 29.154 29.700 0.003 0.000 0.788 105 E HN 0.587 nan 8.360 nan 0.000 0.521 106 V N -1.046 118.861 119.914 -0.012 0.000 3.406 106 V HA 0.196 4.316 4.120 -0.000 0.000 0.263 106 V C 1.350 177.440 176.094 -0.006 0.000 1.172 106 V CA -0.080 62.216 62.300 -0.008 0.000 1.140 106 V CB -0.555 31.262 31.823 -0.009 0.000 0.784 106 V HN 0.027 nan 8.190 nan 0.000 0.467 107 L N 1.069 122.287 121.223 -0.008 0.000 2.456 107 L HA 0.333 4.673 4.340 -0.000 0.000 0.257 107 L C 0.696 177.564 176.870 -0.004 0.000 1.162 107 L CA -0.258 54.579 54.840 -0.005 0.000 0.808 107 L CB 0.553 42.610 42.059 -0.004 0.000 1.136 107 L HN 0.066 nan 8.230 nan 0.000 0.466 108 T N 2.378 116.933 114.554 0.001 0.000 2.769 108 T HA 0.149 4.499 4.350 -0.000 0.000 0.293 108 T C -2.277 172.425 174.700 0.003 0.000 0.931 108 T CA -0.799 61.302 62.100 0.002 0.000 1.139 108 T CB 0.294 69.167 68.868 0.008 0.000 0.881 108 T HN 0.301 nan 8.240 nan 0.000 0.532 109 P HA 0.147 nan 4.420 nan 0.000 0.264 109 P C 0.208 177.503 177.300 -0.009 0.000 1.193 109 P CA -0.103 62.978 63.100 -0.031 0.000 0.763 109 P CB 0.518 32.178 31.700 -0.066 0.000 0.810 110 A N 2.690 125.517 122.820 0.010 0.000 2.030 110 A HA 0.011 4.331 4.320 -0.000 0.000 0.215 110 A C 0.762 178.329 177.584 -0.028 0.000 1.164 110 A CA 1.134 53.181 52.037 0.016 0.000 0.697 110 A CB -0.149 18.884 19.000 0.055 0.000 0.827 110 A HN 0.487 nan 8.150 nan 0.000 0.457 111 D N -0.748 119.625 120.400 -0.045 0.000 2.542 111 D HA 0.305 4.945 4.640 -0.000 0.000 0.252 111 D C -0.179 176.062 176.300 -0.099 0.000 1.222 111 D CA -0.257 53.719 54.000 -0.040 0.000 0.895 111 D CB 1.249 42.059 40.800 0.017 0.000 1.207 111 D HN 0.248 nan 8.370 nan 0.000 0.558 112 E N 1.477 121.614 120.200 -0.106 0.000 2.502 112 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 112 E C 0.577 177.054 176.600 -0.205 0.000 1.062 112 E CA 0.569 56.889 56.400 -0.133 0.000 0.867 112 E CB 0.753 30.396 29.700 -0.095 0.000 0.888 112 E HN 0.512 nan 8.360 nan 0.000 0.510 113 E N -0.919 119.079 120.200 -0.336 0.000 2.391 113 E HA 0.114 4.464 4.350 -0.000 0.000 0.206 113 E C -0.543 175.564 176.600 -0.821 0.000 0.851 113 E CA 0.102 56.090 56.400 -0.686 0.000 1.059 113 E CB 0.679 29.747 29.700 -1.054 0.000 1.065 113 E HN -0.013 nan 8.360 nan 0.000 0.512 114 F N 0.460 120.414 119.950 0.007 0.000 2.547 114 F HA 0.380 4.907 4.527 -0.000 0.000 0.316 114 F C 0.368 176.181 175.800 0.021 0.000 1.121 114 F CA -1.006 57.017 58.000 0.038 0.000 0.911 114 F CB 1.102 40.109 39.000 0.013 0.000 1.179 114 F HN -0.114 nan 8.300 nan 0.000 0.443 115 H N 2.005 121.143 119.070 0.113 0.000 2.534 115 H HA 0.407 4.963 4.556 -0.000 0.000 0.364 115 H C -0.055 175.279 175.328 0.010 0.000 1.328 115 H CA -0.752 55.314 56.048 0.030 0.000 1.415 115 H CB 1.224 30.973 29.762 -0.021 0.000 1.573 115 H HN 0.414 nan 8.280 nan 0.000 0.601 116 L N 1.575 122.827 121.223 0.048 0.000 2.485 116 L HA -0.085 4.255 4.340 -0.000 0.000 0.275 116 L C 1.035 177.863 176.870 -0.070 0.000 1.207 116 L CA -0.107 54.700 54.840 -0.055 0.000 0.855 116 L CB 0.025 41.912 42.059 -0.287 0.000 1.114 116 L HN 0.475 nan 8.230 nan 0.000 0.485 117 N N 2.512 121.218 118.700 0.011 0.000 2.671 117 N HA 0.001 4.741 4.740 -0.000 0.000 0.274 117 N C 0.725 176.270 175.510 0.058 0.000 1.188 117 N CA 0.299 53.363 53.050 0.023 0.000 1.065 117 N CB 0.314 38.827 38.487 0.043 0.000 1.415 117 N HN 0.444 nan 8.380 nan 0.000 0.511 118 K N 1.014 121.315 120.400 -0.166 0.000 2.211 118 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 118 K C 1.200 177.836 176.600 0.060 0.000 1.050 118 K CA 0.583 56.675 56.287 -0.326 0.000 0.945 118 K CB 0.185 32.325 32.500 -0.600 0.000 0.732 118 K HN 0.430 nan 8.250 nan 0.000 0.451 119 N N 1.379 120.110 118.700 0.051 0.000 2.192 119 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 119 N C 1.132 176.711 175.510 0.115 0.000 1.013 119 N CA 1.130 54.226 53.050 0.076 0.000 0.863 119 N CB -0.002 38.508 38.487 0.037 0.000 0.990 119 N HN 0.272 nan 8.380 nan 0.000 0.430 120 E N -0.186 120.102 120.200 0.147 0.000 2.489 120 E HA 0.022 4.372 4.350 -0.000 0.000 0.193 120 E C -0.172 176.435 176.600 0.011 0.000 1.057 120 E CA 0.058 56.486 56.400 0.046 0.000 0.866 120 E CB 0.031 29.705 29.700 -0.043 0.000 0.916 120 E HN 0.387 nan 8.360 nan 0.000 0.500 121 Y N -0.042 120.303 120.300 0.076 0.000 2.354 121 Y HA 0.118 4.668 4.550 -0.000 0.000 0.322 121 Y C 1.941 177.887 175.900 0.077 0.000 1.253 121 Y CA -0.110 58.064 58.100 0.123 0.000 1.272 121 Y CB 1.108 39.757 38.460 0.316 0.000 1.255 121 Y HN -0.253 nan 8.280 nan 0.000 0.500 122 T N 0.151 114.821 114.554 0.192 0.000 2.939 122 T HA -0.021 4.329 4.350 -0.000 0.000 0.254 122 T C 0.458 175.188 174.700 0.049 0.000 1.041 122 T CA 0.267 62.422 62.100 0.091 0.000 1.142 122 T CB -0.042 68.850 68.868 0.040 0.000 0.874 122 T HN 0.360 nan 8.240 nan 0.000 0.452 123 V N 4.567 124.501 119.914 0.034 0.000 2.740 123 V HA 0.248 4.368 4.120 -0.000 0.000 0.303 123 V C -2.264 173.683 176.094 -0.245 0.000 1.054 123 V CA -2.087 60.124 62.300 -0.148 0.000 1.106 123 V CB 1.143 32.834 31.823 -0.219 0.000 0.957 123 V HN 0.163 nan 8.190 nan 0.000 0.486 124 P HA 0.390 nan 4.420 nan 0.000 0.278 124 P C -1.378 175.454 177.300 -0.780 0.000 1.258 124 P CA -0.231 62.525 63.100 -0.573 0.000 0.811 124 P CB 0.660 31.794 31.700 -0.944 0.000 1.063 125 F N -0.620 119.145 119.950 -0.308 0.000 2.532 125 F HA 0.462 4.989 4.527 0.000 0.000 0.321 125 F C 0.219 176.167 175.800 0.248 0.000 1.089 125 F CA -1.041 56.935 58.000 -0.040 0.000 0.926 125 F CB 2.118 41.068 39.000 -0.083 0.000 1.168 125 F HN 0.006 nan 8.300 nan 0.000 0.459 126 V N 3.106 123.289 119.914 0.448 0.000 2.483 126 V HA 0.651 4.771 4.120 -0.000 0.000 0.295 126 V C -1.004 175.190 176.094 0.167 0.000 1.035 126 V CA -0.413 62.045 62.300 0.264 0.000 0.896 126 V CB 1.057 32.958 31.823 0.131 0.000 0.986 126 V HN 0.921 nan 8.190 nan 0.000 0.447 127 C N 4.314 123.675 119.300 0.103 0.000 2.779 127 C HA 0.835 5.295 4.460 -0.000 0.000 0.314 127 C C 0.735 175.734 174.990 0.014 0.000 1.231 127 C CA -0.626 58.427 59.018 0.058 0.000 1.652 127 C CB 1.336 29.102 27.740 0.043 0.000 2.198 127 C HN 1.122 nan 8.230 nan 0.000 0.483 128 G N -0.034 108.766 108.800 -0.001 0.000 2.476 128 G HA2 0.591 4.551 3.960 -0.000 0.000 0.269 128 G HA3 0.591 4.551 3.960 -0.000 0.000 0.269 128 G C -0.382 174.497 174.900 -0.035 0.000 1.195 128 G CA -0.015 45.072 45.100 -0.021 0.000 0.843 128 G HN 1.338 nan 8.290 nan 0.000 0.545 129 C N -0.006 119.261 119.300 -0.055 0.000 3.288 129 C HA 0.750 5.210 4.460 -0.000 0.000 0.318 129 C C 0.674 175.544 174.990 -0.200 0.000 1.356 129 C CA -1.076 57.883 59.018 -0.098 0.000 1.359 129 C CB 1.625 29.331 27.740 -0.057 0.000 1.688 129 C HN 0.820 nan 8.230 nan 0.000 0.467 130 R N 0.688 121.031 120.500 -0.262 0.000 2.394 130 R HA 0.335 4.675 4.340 -0.000 0.000 0.220 130 R C -0.024 176.205 176.300 -0.119 0.000 0.887 130 R CA 0.554 56.401 56.100 -0.421 0.000 1.034 130 R CB 0.397 30.393 30.300 -0.506 0.000 1.179 130 R HN 0.964 nan 8.270 nan 0.000 0.561 131 D N -1.202 119.157 120.400 -0.068 0.000 2.665 131 D HA -0.046 4.594 4.640 -0.000 0.000 0.287 131 D C 0.172 176.462 176.300 -0.016 0.000 1.266 131 D CA -0.636 53.354 54.000 -0.017 0.000 0.830 131 D CB 0.970 41.762 40.800 -0.013 0.000 1.356 131 D HN -0.158 nan 8.370 nan 0.000 0.437 132 L N 1.518 122.739 121.223 -0.004 0.000 2.093 132 L HA 0.147 4.487 4.340 -0.000 0.000 0.208 132 L C 2.310 179.172 176.870 -0.012 0.000 1.085 132 L CA 2.714 57.551 54.840 -0.004 0.000 0.755 132 L CB -0.946 41.114 42.059 0.002 0.000 0.904 132 L HN 0.741 nan 8.230 nan 0.000 0.435 133 G N -1.209 107.584 108.800 -0.013 0.000 2.433 133 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.216 133 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.216 133 G C 1.491 176.372 174.900 -0.031 0.000 1.186 133 G CA 0.737 45.828 45.100 -0.016 0.000 0.779 133 G HN 0.504 nan 8.290 nan 0.000 0.543 134 E N 0.407 120.581 120.200 -0.043 0.000 2.058 134 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 134 E C 2.831 179.390 176.600 -0.068 0.000 0.997 134 E CA 1.108 57.469 56.400 -0.066 0.000 0.801 134 E CB -0.269 29.385 29.700 -0.076 0.000 0.746 134 E HN 0.334 nan 8.360 nan 0.000 0.450 135 A N 0.466 123.258 122.820 -0.046 0.000 1.873 135 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 135 A C 2.469 180.035 177.584 -0.031 0.000 1.193 135 A CA 2.884 54.903 52.037 -0.031 0.000 0.629 135 A CB -1.422 17.572 19.000 -0.011 0.000 0.826 135 A HN 0.555 nan 8.150 nan 0.000 0.447 136 T N -2.498 112.040 114.554 -0.026 0.000 2.867 136 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 136 T C 1.914 176.595 174.700 -0.032 0.000 1.057 136 T CA 1.185 63.271 62.100 -0.022 0.000 1.136 136 T CB -0.329 68.529 68.868 -0.016 0.000 0.874 136 T HN 0.520 nan 8.240 nan 0.000 0.466 137 R N 0.618 121.090 120.500 -0.048 0.000 2.075 137 R HA 0.095 4.435 4.340 -0.000 0.000 0.232 137 R C 2.941 179.183 176.300 -0.097 0.000 1.126 137 R CA 0.925 56.986 56.100 -0.066 0.000 0.963 137 R CB -0.168 30.084 30.300 -0.079 0.000 0.858 137 R HN 0.279 nan 8.270 nan 0.000 0.435 138 R N 0.772 121.200 120.500 -0.120 0.000 2.081 138 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 138 R C 2.246 178.509 176.300 -0.062 0.000 1.131 138 R CA 1.268 57.293 56.100 -0.124 0.000 0.960 138 R CB -0.663 29.571 30.300 -0.109 0.000 0.856 138 R HN 0.298 nan 8.270 nan 0.000 0.436 139 I N 0.744 121.294 120.570 -0.034 0.000 2.252 139 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 139 I C 2.550 178.660 176.117 -0.011 0.000 1.102 139 I CA 1.310 62.605 61.300 -0.008 0.000 1.385 139 I CB -0.463 37.538 38.000 0.002 0.000 1.064 139 I HN 0.075 nan 8.210 nan 0.000 0.414 140 A N 0.403 123.212 122.820 -0.018 0.000 1.978 140 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 140 A C 2.138 179.713 177.584 -0.015 0.000 1.170 140 A CA 1.731 53.762 52.037 -0.011 0.000 0.636 140 A CB -0.600 18.395 19.000 -0.008 0.000 0.810 140 A HN 0.483 nan 8.150 nan 0.000 0.448 141 E N -1.918 118.262 120.200 -0.034 0.000 2.418 141 E HA 0.205 4.555 4.350 -0.000 0.000 0.197 141 E C 1.139 177.709 176.600 -0.050 0.000 1.026 141 E CA 0.402 56.777 56.400 -0.041 0.000 0.862 141 E CB -0.066 29.594 29.700 -0.066 0.000 0.799 141 E HN 0.764 nan 8.360 nan 0.000 0.518 142 G N 0.495 109.274 108.800 -0.035 0.000 2.183 142 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.168 142 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.168 142 G C 0.280 175.184 174.900 0.006 0.000 1.008 142 G CA -0.276 44.816 45.100 -0.014 0.000 0.677 142 G HN 0.409 nan 8.290 nan 0.000 0.498 143 A N 0.338 123.158 122.820 0.000 0.000 2.540 143 A HA 0.641 4.961 4.320 -0.000 0.000 0.239 143 A C 1.346 178.994 177.584 0.106 0.000 1.061 143 A CA 1.389 53.470 52.037 0.073 0.000 0.758 143 A CB 0.468 19.502 19.000 0.058 0.000 0.991 143 A HN 0.900 nan 8.150 nan 0.000 0.502 144 S N 0.761 116.567 115.700 0.177 0.000 2.523 144 S HA 0.291 4.761 4.470 -0.000 0.000 0.217 144 S C 0.302 175.034 174.600 0.219 0.000 0.996 144 S CA 0.206 58.517 58.200 0.185 0.000 0.921 144 S CB -0.153 63.154 63.200 0.180 0.000 0.829 144 S HN 0.783 nan 8.310 nan 0.000 0.495 145 M N 1.067 120.799 119.600 0.220 0.000 2.465 145 M HA 0.482 4.962 4.480 -0.000 0.000 0.284 145 M C -2.371 173.986 176.300 0.094 0.000 1.212 145 M CA -0.577 54.786 55.300 0.106 0.000 0.910 145 M CB 1.498 34.073 32.600 -0.041 0.000 1.725 145 M HN 0.006 nan 8.290 nan 0.000 0.477 146 L N 2.499 123.767 121.223 0.074 0.000 2.303 146 L HA 0.774 5.114 4.340 -0.000 0.000 0.266 146 L C -0.739 176.208 176.870 0.129 0.000 1.011 146 L CA -0.858 54.031 54.840 0.082 0.000 0.818 146 L CB 2.358 44.459 42.059 0.070 0.000 1.326 146 L HN 0.778 nan 8.230 nan 0.000 0.435 147 R N -1.475 119.087 120.500 0.104 0.000 2.764 147 R HA 0.596 4.936 4.340 -0.000 0.000 0.270 147 R C -0.992 175.366 176.300 0.096 0.000 1.014 147 R CA -0.842 55.352 56.100 0.156 0.000 0.904 147 R CB 1.245 31.601 30.300 0.094 0.000 1.236 147 R HN 0.572 nan 8.270 nan 0.000 0.466 148 T N -0.819 113.818 114.554 0.138 0.000 2.926 148 T HA 0.159 4.509 4.350 -0.000 0.000 0.307 148 T C 0.711 175.493 174.700 0.136 0.000 1.059 148 T CA -0.616 61.582 62.100 0.163 0.000 1.122 148 T CB 1.091 70.089 68.868 0.216 0.000 0.972 148 T HN 0.670 nan 8.240 nan 0.000 0.545 149 K N 1.869 122.356 120.400 0.144 0.000 2.103 149 K HA 0.111 4.431 4.320 -0.000 0.000 0.204 149 K C 1.698 178.417 176.600 0.198 0.000 1.052 149 K CA 0.794 57.139 56.287 0.097 0.000 0.945 149 K CB -0.923 31.555 32.500 -0.036 0.000 0.722 149 K HN 1.009 nan 8.250 nan 0.000 0.443 150 G N 1.948 110.978 108.800 0.383 0.000 2.578 150 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.275 150 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.275 150 G C -0.374 174.600 174.900 0.124 0.000 1.271 150 G CA 0.360 45.543 45.100 0.139 0.000 0.941 150 G HN 0.422 nan 8.290 nan 0.000 0.564 151 E N 0.624 120.856 120.200 0.054 0.000 2.923 151 E HA 0.480 4.830 4.350 -0.000 0.000 0.266 151 E C -2.689 173.931 176.600 0.033 0.000 1.157 151 E CA -1.745 54.680 56.400 0.042 0.000 0.795 151 E CB 1.178 30.888 29.700 0.017 0.000 1.454 151 E HN 0.294 nan 8.360 nan 0.000 0.386 152 P HA 0.054 nan 4.420 nan 0.000 0.264 152 P C 0.523 177.837 177.300 0.023 0.000 1.183 152 P CA 1.318 64.434 63.100 0.027 0.000 0.763 152 P CB 0.724 32.436 31.700 0.020 0.000 0.807 153 G N 1.931 110.746 108.800 0.025 0.000 2.143 153 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.248 153 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.248 153 G C 0.693 175.603 174.900 0.017 0.000 0.991 153 G CA 0.641 45.753 45.100 0.020 0.000 0.689 153 G HN 0.678 nan 8.290 nan 0.000 0.522 154 T N -4.353 110.212 114.554 0.018 0.000 2.964 154 T HA 0.458 4.808 4.350 -0.000 0.000 0.250 154 T C 2.408 177.117 174.700 0.015 0.000 0.982 154 T CA 1.630 63.738 62.100 0.014 0.000 0.959 154 T CB 0.423 69.298 68.868 0.011 0.000 1.141 154 T HN 2.082 nan 8.240 nan 0.000 0.494 155 G N 2.060 110.873 108.800 0.021 0.000 2.155 155 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 155 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 155 G C -0.067 174.845 174.900 0.020 0.000 0.983 155 G CA 0.156 45.272 45.100 0.026 0.000 0.676 155 G HN 0.803 nan 8.290 nan 0.000 0.528 156 N N 0.244 118.951 118.700 0.012 0.000 2.439 156 N HA 0.413 5.153 4.740 -0.000 0.000 0.249 156 N C 1.220 176.727 175.510 -0.005 0.000 1.003 156 N CA -0.779 52.273 53.050 0.003 0.000 0.942 156 N CB 0.810 39.296 38.487 -0.002 0.000 1.115 156 N HN 0.031 nan 8.380 nan 0.000 0.505 157 I N 4.578 125.145 120.570 -0.005 0.000 2.916 157 I HA -0.107 4.063 4.170 -0.000 0.000 0.267 157 I C 1.876 177.967 176.117 -0.043 0.000 1.263 157 I CA 0.632 61.923 61.300 -0.015 0.000 1.471 157 I CB -0.204 37.791 38.000 -0.007 0.000 1.089 157 I HN 0.475 nan 8.210 nan 0.000 0.468 158 V N 0.450 120.335 119.914 -0.047 0.000 2.380 158 V HA -0.275 3.845 4.120 -0.000 0.000 0.251 158 V C 2.412 178.427 176.094 -0.132 0.000 1.063 158 V CA 2.129 64.388 62.300 -0.068 0.000 1.055 158 V CB -0.308 31.486 31.823 -0.047 0.000 0.657 158 V HN 0.439 nan 8.190 nan 0.000 0.455 159 E N -0.070 120.029 120.200 -0.168 0.000 2.086 159 E HA 0.002 4.352 4.350 -0.000 0.000 0.190 159 E C 2.320 178.580 176.600 -0.566 0.000 0.975 159 E CA 1.248 57.421 56.400 -0.378 0.000 0.813 159 E CB -0.804 28.746 29.700 -0.249 0.000 0.768 159 E HN 0.621 nan 8.360 nan 0.000 0.457 160 A N 1.442 124.118 122.820 -0.239 0.000 1.884 160 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 160 A C 2.626 180.143 177.584 -0.112 0.000 1.197 160 A CA 2.139 54.110 52.037 -0.110 0.000 0.637 160 A CB -1.001 17.989 19.000 -0.018 0.000 0.827 160 A HN 0.145 nan 8.150 nan 0.000 0.450 161 V N -0.187 119.661 119.914 -0.109 0.000 2.287 161 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 161 V C 2.663 178.708 176.094 -0.082 0.000 1.053 161 V CA 2.402 64.657 62.300 -0.074 0.000 1.027 161 V CB -0.818 30.970 31.823 -0.058 0.000 0.646 161 V HN 0.647 nan 8.190 nan 0.000 0.447 162 R N -0.687 119.719 120.500 -0.157 0.000 2.080 162 R HA -0.197 4.143 4.340 -0.000 0.000 0.236 162 R C 2.328 178.624 176.300 -0.007 0.000 1.137 162 R CA 2.329 58.362 56.100 -0.113 0.000 0.943 162 R CB -0.374 29.822 30.300 -0.174 0.000 0.846 162 R HN 0.712 nan 8.270 nan 0.000 0.431 163 H N -1.000 118.075 119.070 0.009 0.000 2.357 163 H HA -0.120 4.436 4.556 -0.000 0.000 0.301 163 H C 2.056 177.391 175.328 0.012 0.000 1.082 163 H CA 1.276 57.331 56.048 0.011 0.000 1.342 163 H CB -0.037 29.734 29.762 0.015 0.000 1.389 163 H HN 0.156 nan 8.280 nan 0.000 0.511 164 M N 1.015 120.682 119.600 0.112 0.000 2.086 164 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 164 M C 2.034 178.358 176.300 0.040 0.000 1.067 164 M CA 1.492 56.829 55.300 0.062 0.000 1.116 164 M CB -0.084 32.530 32.600 0.025 0.000 1.348 164 M HN 0.011 nan 8.290 nan 0.000 0.407 165 R N -0.182 120.334 120.500 0.027 0.000 2.091 165 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 165 R C 2.293 178.612 176.300 0.032 0.000 1.136 165 R CA 1.708 57.820 56.100 0.020 0.000 0.959 165 R CB -0.727 29.578 30.300 0.010 0.000 0.856 165 R HN 0.312 nan 8.270 nan 0.000 0.437 166 K N 0.769 121.200 120.400 0.051 0.000 2.002 166 K HA -0.080 4.240 4.320 -0.000 0.000 0.209 166 K C 2.004 178.628 176.600 0.040 0.000 1.048 166 K CA 1.241 57.558 56.287 0.050 0.000 0.930 166 K CB -0.475 32.070 32.500 0.075 0.000 0.714 166 K HN -0.074 nan 8.250 nan 0.000 0.438 167 V N 1.775 121.717 119.914 0.047 0.000 2.287 167 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 167 V C 1.927 178.036 176.094 0.025 0.000 1.053 167 V CA 2.153 64.473 62.300 0.033 0.000 1.027 167 V CB -0.711 31.136 31.823 0.039 0.000 0.646 167 V HN 0.398 nan 8.190 nan 0.000 0.447 168 N N 0.505 119.220 118.700 0.025 0.000 2.120 168 N HA -0.109 4.631 4.740 -0.000 0.000 0.188 168 N C 1.874 177.394 175.510 0.015 0.000 1.024 168 N CA 1.682 54.742 53.050 0.017 0.000 0.852 168 N CB -0.633 37.862 38.487 0.013 0.000 1.003 168 N HN 0.485 nan 8.380 nan 0.000 0.424 169 A N 1.115 123.945 122.820 0.017 0.000 1.902 169 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 169 A C 2.138 179.730 177.584 0.014 0.000 1.181 169 A CA 1.399 53.445 52.037 0.015 0.000 0.623 169 A CB -0.591 18.418 19.000 0.016 0.000 0.818 169 A HN 0.361 nan 8.150 nan 0.000 0.443 170 Q N -0.629 119.180 119.800 0.015 0.000 2.119 170 Q HA -0.077 4.263 4.340 -0.000 0.000 0.201 170 Q C 2.126 178.132 176.000 0.009 0.000 0.972 170 Q CA 1.412 57.222 55.803 0.012 0.000 0.847 170 Q CB -0.286 28.459 28.738 0.013 0.000 0.903 170 Q HN 0.498 nan 8.270 nan 0.000 0.433 171 V N 0.964 120.883 119.914 0.009 0.000 2.295 171 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 171 V C 2.191 178.288 176.094 0.005 0.000 1.049 171 V CA 1.787 64.090 62.300 0.005 0.000 1.024 171 V CB -0.478 31.350 31.823 0.007 0.000 0.648 171 V HN 0.296 nan 8.190 nan 0.000 0.447 172 R N -0.069 120.436 120.500 0.008 0.000 2.091 172 R HA -0.210 4.130 4.340 -0.000 0.000 0.238 172 R C 2.462 178.766 176.300 0.007 0.000 1.136 172 R CA 1.823 57.928 56.100 0.008 0.000 0.959 172 R CB -0.362 29.944 30.300 0.010 0.000 0.856 172 R HN 0.455 nan 8.270 nan 0.000 0.437 173 K N 0.651 121.056 120.400 0.008 0.000 2.026 173 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 173 K C 1.984 178.588 176.600 0.007 0.000 1.048 173 K CA 1.465 57.757 56.287 0.008 0.000 0.929 173 K CB -0.014 32.492 32.500 0.010 0.000 0.713 173 K HN -0.011 nan 8.250 nan 0.000 0.439 174 V N 0.860 120.777 119.914 0.004 0.000 2.332 174 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 174 V C 2.323 178.414 176.094 -0.005 0.000 1.055 174 V CA 1.670 63.969 62.300 -0.001 0.000 1.038 174 V CB -0.253 31.565 31.823 -0.009 0.000 0.651 174 V HN 0.181 nan 8.190 nan 0.000 0.450 175 V N 0.090 120.002 119.914 -0.003 0.000 2.407 175 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 175 V C 2.517 178.611 176.094 0.000 0.000 1.055 175 V CA 1.997 64.295 62.300 -0.004 0.000 1.049 175 V CB -0.890 30.932 31.823 -0.001 0.000 0.662 175 V HN 0.572 nan 8.190 nan 0.000 0.455 176 A N 0.141 122.963 122.820 0.004 0.000 2.081 176 A HA 0.207 4.527 4.320 -0.000 0.000 0.214 176 A C 1.362 178.951 177.584 0.007 0.000 1.158 176 A CA 0.404 52.445 52.037 0.006 0.000 0.724 176 A CB -0.284 18.721 19.000 0.007 0.000 0.826 176 A HN 0.630 nan 8.150 nan 0.000 0.463 177 M N -0.750 118.855 119.600 0.008 0.000 2.228 177 M HA 0.439 4.919 4.480 -0.000 0.000 0.326 177 M C 0.340 176.649 176.300 0.014 0.000 1.122 177 M CA -0.184 55.123 55.300 0.012 0.000 1.161 177 M CB 0.430 33.039 32.600 0.015 0.000 1.437 177 M HN 0.070 nan 8.290 nan 0.000 0.465 178 S N 0.773 116.483 115.700 0.017 0.000 2.544 178 S HA -0.035 4.435 4.470 -0.000 0.000 0.290 178 S C 0.973 175.591 174.600 0.029 0.000 1.276 178 S CA 0.149 58.362 58.200 0.021 0.000 1.075 178 S CB 0.246 63.458 63.200 0.020 0.000 0.849 178 S HN 0.979 nan 8.310 nan 0.000 0.494 179 E N 2.701 122.919 120.200 0.030 0.000 2.130 179 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 179 E C 1.161 177.805 176.600 0.072 0.000 0.998 179 E CA 1.880 58.306 56.400 0.044 0.000 0.806 179 E CB -0.126 29.598 29.700 0.040 0.000 0.738 179 E HN 0.952 nan 8.360 nan 0.000 0.459 180 D N -0.165 120.269 120.400 0.057 0.000 2.371 180 D HA -0.140 4.500 4.640 -0.000 0.000 0.221 180 D C 0.929 177.262 176.300 0.055 0.000 0.986 180 D CA 0.662 54.696 54.000 0.057 0.000 0.899 180 D CB -0.274 40.547 40.800 0.036 0.000 0.902 180 D HN 0.337 nan 8.370 nan 0.000 0.530 181 E N -0.664 119.568 120.200 0.054 0.000 2.479 181 E HA 0.051 4.401 4.350 -0.000 0.000 0.193 181 E C 1.192 177.837 176.600 0.074 0.000 1.049 181 E CA -0.290 56.140 56.400 0.050 0.000 0.870 181 E CB 0.244 29.965 29.700 0.036 0.000 0.944 181 E HN 0.110 nan 8.360 nan 0.000 0.492 182 L N 0.440 121.734 121.223 0.118 0.000 2.240 182 L HA -0.027 4.313 4.340 -0.000 0.000 0.211 182 L C 2.090 179.117 176.870 0.260 0.000 1.106 182 L CA 1.263 56.199 54.840 0.161 0.000 0.793 182 L CB -0.344 41.807 42.059 0.153 0.000 0.927 182 L HN 0.227 nan 8.230 nan 0.000 0.446 183 M N -1.012 118.733 119.600 0.242 0.000 2.117 183 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 183 M C 2.074 178.412 176.300 0.063 0.000 1.065 183 M CA 1.915 57.272 55.300 0.095 0.000 1.114 183 M CB -0.796 31.720 32.600 -0.141 0.000 1.361 183 M HN 0.133 nan 8.290 nan 0.000 0.408 184 T N 0.009 114.591 114.554 0.048 0.000 2.746 184 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 184 T C 1.639 176.366 174.700 0.044 0.000 1.039 184 T CA 1.756 63.876 62.100 0.033 0.000 1.142 184 T CB -0.301 68.581 68.868 0.024 0.000 0.866 184 T HN 0.483 nan 8.240 nan 0.000 0.444 185 E N 1.545 121.780 120.200 0.059 0.000 2.058 185 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 185 E C 2.255 178.891 176.600 0.060 0.000 0.997 185 E CA 1.478 57.909 56.400 0.052 0.000 0.801 185 E CB -0.634 29.096 29.700 0.049 0.000 0.746 185 E HN 0.411 nan 8.360 nan 0.000 0.450 186 A N 0.978 123.857 122.820 0.099 0.000 1.892 186 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 186 A C 2.226 179.850 177.584 0.068 0.000 1.188 186 A CA 2.146 54.246 52.037 0.106 0.000 0.631 186 A CB -0.706 18.430 19.000 0.227 0.000 0.822 186 A HN 0.286 nan 8.150 nan 0.000 0.447 187 K N -0.712 119.721 120.400 0.056 0.000 2.057 187 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 187 K C 1.800 178.414 176.600 0.023 0.000 1.049 187 K CA 1.580 57.885 56.287 0.030 0.000 0.931 187 K CB -0.211 32.298 32.500 0.016 0.000 0.714 187 K HN 0.444 nan 8.250 nan 0.000 0.440 188 N N 0.971 119.685 118.700 0.024 0.000 2.084 188 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 188 N C 1.788 177.307 175.510 0.016 0.000 1.030 188 N CA 1.087 54.147 53.050 0.018 0.000 0.849 188 N CB -0.208 38.290 38.487 0.018 0.000 1.012 188 N HN 0.209 nan 8.380 nan 0.000 0.423 189 L N -0.292 120.942 121.223 0.020 0.000 2.291 189 L HA 0.064 4.404 4.340 -0.000 0.000 0.214 189 L C 0.996 177.872 176.870 0.009 0.000 1.120 189 L CA 0.482 55.330 54.840 0.013 0.000 0.799 189 L CB -0.553 41.516 42.059 0.015 0.000 0.925 189 L HN 0.253 nan 8.230 nan 0.000 0.446 190 G N 0.663 109.472 108.800 0.015 0.000 2.246 190 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.273 190 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.273 190 G C 0.151 175.059 174.900 0.014 0.000 1.055 190 G CA 0.192 45.299 45.100 0.013 0.000 0.851 190 G HN 0.516 nan 8.290 nan 0.000 0.500 191 A N 0.078 122.913 122.820 0.026 0.000 2.305 191 A HA 0.844 5.164 4.320 -0.000 0.000 0.322 191 A C -1.824 175.789 177.584 0.048 0.000 1.187 191 A CA -1.640 50.411 52.037 0.024 0.000 0.825 191 A CB 1.122 20.133 19.000 0.018 0.000 1.164 191 A HN 0.142 nan 8.150 nan 0.000 0.498 192 P HA -0.007 nan 4.420 nan 0.000 0.264 192 P C 0.161 177.512 177.300 0.084 0.000 1.193 192 P CA 0.281 63.418 63.100 0.062 0.000 0.763 192 P CB 0.207 31.927 31.700 0.033 0.000 0.810 193 Y N 4.348 124.648 120.300 0.000 0.000 2.145 193 Y HA -0.253 4.297 4.550 -0.000 0.000 0.286 193 Y C 1.941 177.843 175.900 0.003 0.000 1.145 193 Y CA 1.851 59.952 58.100 0.002 0.000 1.148 193 Y CB -0.173 38.288 38.460 0.002 0.000 0.981 193 Y HN 0.327 nan 8.280 nan 0.000 0.507 194 E N -0.128 120.050 120.200 -0.036 0.000 2.110 194 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 194 E C 2.202 178.715 176.600 -0.144 0.000 0.988 194 E CA 0.910 57.239 56.400 -0.118 0.000 0.804 194 E CB -0.560 29.148 29.700 0.013 0.000 0.745 194 E HN 0.401 nan 8.360 nan 0.000 0.458 195 L N 0.392 121.562 121.223 -0.088 0.000 2.046 195 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 195 L C 2.347 179.156 176.870 -0.102 0.000 1.077 195 L CA 1.147 55.945 54.840 -0.069 0.000 0.747 195 L CB -0.832 41.207 42.059 -0.034 0.000 0.896 195 L HN 0.125 nan 8.230 nan 0.000 0.432 196 L N -1.554 119.584 121.223 -0.141 0.000 2.056 196 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 196 L C 2.271 179.022 176.870 -0.199 0.000 1.078 196 L CA 1.240 55.995 54.840 -0.141 0.000 0.749 196 L CB -0.641 41.346 42.059 -0.121 0.000 0.901 196 L HN 0.224 nan 8.230 nan 0.000 0.433 197 L N -0.822 120.186 121.223 -0.357 0.000 2.079 197 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 197 L C 2.462 179.237 176.870 -0.159 0.000 1.081 197 L CA 1.723 56.374 54.840 -0.315 0.000 0.752 197 L CB -0.647 41.125 42.059 -0.478 0.000 0.896 197 L HN 0.375 nan 8.230 nan 0.000 0.433 198 Q N -0.457 119.265 119.800 -0.130 0.000 2.172 198 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 198 Q C 2.102 178.071 176.000 -0.052 0.000 0.964 198 Q CA 1.674 57.434 55.803 -0.072 0.000 0.855 198 Q CB -0.271 28.435 28.738 -0.053 0.000 0.918 198 Q HN 0.636 nan 8.270 nan 0.000 0.444 199 I N 0.237 120.773 120.570 -0.057 0.000 2.127 199 I HA -0.351 3.819 4.170 -0.000 0.000 0.241 199 I C 2.362 178.459 176.117 -0.033 0.000 1.075 199 I CA 1.691 62.968 61.300 -0.037 0.000 1.334 199 I CB -0.366 37.613 38.000 -0.035 0.000 1.040 199 I HN 0.234 nan 8.210 nan 0.000 0.405 200 K N 1.387 121.759 120.400 -0.046 0.000 2.032 200 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 200 K C 2.110 178.695 176.600 -0.025 0.000 1.048 200 K CA 1.735 58.002 56.287 -0.034 0.000 0.927 200 K CB -0.012 32.463 32.500 -0.041 0.000 0.712 200 K HN 0.201 nan 8.250 nan 0.000 0.441 201 K N 0.089 120.470 120.400 -0.032 0.000 2.057 201 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 201 K C 1.661 178.253 176.600 -0.012 0.000 1.050 201 K CA 1.582 57.857 56.287 -0.020 0.000 0.935 201 K CB -0.005 32.481 32.500 -0.023 0.000 0.715 201 K HN 0.218 nan 8.250 nan 0.000 0.439 202 D N -0.605 119.787 120.400 -0.013 0.000 2.277 202 D HA -0.013 4.627 4.640 -0.000 0.000 0.208 202 D C 1.086 177.385 176.300 -0.002 0.000 0.962 202 D CA 1.090 55.087 54.000 -0.005 0.000 0.865 202 D CB 0.169 40.966 40.800 -0.004 0.000 0.939 202 D HN 0.398 nan 8.370 nan 0.000 0.510 203 G N 1.105 109.902 108.800 -0.005 0.000 2.143 203 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.248 203 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.248 203 G C 0.137 175.038 174.900 0.002 0.000 0.991 203 G CA 0.790 45.889 45.100 -0.001 0.000 0.689 203 G HN 0.561 nan 8.290 nan 0.000 0.522 204 K N -1.593 118.808 120.400 0.001 0.000 2.660 204 K HA 0.590 4.910 4.320 -0.000 0.000 0.285 204 K C -0.253 176.351 176.600 0.005 0.000 0.997 204 K CA -1.401 54.890 56.287 0.006 0.000 0.861 204 K CB 0.654 33.160 32.500 0.011 0.000 1.469 204 K HN 0.139 nan 8.250 nan 0.000 0.395 205 L N 2.062 123.291 121.223 0.011 0.000 2.514 205 L HA 0.061 4.401 4.340 -0.000 0.000 0.280 205 L C -1.130 175.751 176.870 0.018 0.000 1.223 205 L CA -1.131 53.718 54.840 0.014 0.000 0.864 205 L CB 0.407 42.480 42.059 0.024 0.000 1.118 205 L HN 0.683 nan 8.230 nan 0.000 0.494 206 P HA -0.015 nan 4.420 nan 0.000 0.236 206 P C -0.181 177.140 177.300 0.035 0.000 1.177 206 P CA 0.599 63.712 63.100 0.022 0.000 0.773 206 P CB 0.175 31.885 31.700 0.016 0.000 0.878 207 V N -2.791 117.148 119.914 0.042 0.000 3.040 207 V HA 0.614 4.734 4.120 -0.000 0.000 0.312 207 V C 0.234 176.367 176.094 0.064 0.000 1.115 207 V CA -1.543 60.791 62.300 0.057 0.000 0.998 207 V CB 1.734 33.597 31.823 0.066 0.000 1.042 207 V HN -0.097 nan 8.190 nan 0.000 0.433 208 V N 0.762 120.720 119.914 0.073 0.000 3.051 208 V HA 0.626 4.746 4.120 -0.000 0.000 0.306 208 V C -0.189 175.985 176.094 0.132 0.000 1.083 208 V CA 0.094 62.457 62.300 0.106 0.000 1.104 208 V CB 1.205 33.108 31.823 0.134 0.000 1.027 208 V HN 1.216 nan 8.190 nan 0.000 0.483 209 N N 2.476 121.297 118.700 0.201 0.000 2.558 209 N HA 0.451 5.191 4.740 -0.000 0.000 0.285 209 N C -1.532 174.175 175.510 0.329 0.000 1.112 209 N CA -0.460 52.718 53.050 0.212 0.000 0.857 209 N CB 0.883 39.442 38.487 0.120 0.000 1.376 209 N HN 0.629 nan 8.380 nan 0.000 0.526 210 F N 1.293 121.296 119.950 0.088 0.000 2.403 210 F HA 0.716 5.243 4.527 -0.000 0.000 0.326 210 F C 1.082 176.965 175.800 0.138 0.000 1.081 210 F CA -1.124 56.935 58.000 0.098 0.000 1.041 210 F CB 1.241 40.341 39.000 0.166 0.000 1.234 210 F HN 0.456 nan 8.300 nan 0.000 0.503 211 A N 1.355 124.290 122.820 0.191 0.000 2.340 211 A HA 0.800 5.120 4.320 -0.000 0.000 0.268 211 A C -0.711 177.050 177.584 0.296 0.000 1.100 211 A CA 0.217 52.354 52.037 0.166 0.000 0.803 211 A CB 0.096 19.116 19.000 0.034 0.000 1.043 211 A HN 1.137 nan 8.150 nan 0.000 0.488 212 A N 0.276 123.226 122.820 0.216 0.000 2.594 212 A HA 0.712 5.032 4.320 -0.000 0.000 0.296 212 A C 0.241 177.888 177.584 0.106 0.000 1.061 212 A CA 0.211 52.364 52.037 0.194 0.000 0.689 212 A CB 0.428 19.489 19.000 0.102 0.000 1.280 212 A HN 2.760 nan 8.150 nan 0.000 0.406 213 G N -0.241 108.612 108.800 0.088 0.000 2.520 213 G HA2 0.444 4.404 3.960 -0.000 0.000 0.264 213 G HA3 0.444 4.404 3.960 -0.000 0.000 0.264 213 G C 1.114 176.043 174.900 0.048 0.000 1.140 213 G CA 1.079 46.215 45.100 0.060 0.000 1.012 213 G HN 2.875 nan 8.290 nan 0.000 0.511 214 G N -2.159 106.672 108.800 0.052 0.000 3.784 214 G HA2 0.261 4.221 3.960 -0.000 0.000 0.220 214 G HA3 0.261 4.221 3.960 -0.000 0.000 0.220 214 G C 0.142 175.068 174.900 0.044 0.000 0.895 214 G CA 0.338 45.461 45.100 0.037 0.000 0.939 214 G HN 1.403 nan 8.290 nan 0.000 0.708 215 V N 1.996 121.946 119.914 0.060 0.000 2.415 215 V HA 0.511 4.631 4.120 -0.000 0.000 0.267 215 V C 1.245 177.393 176.094 0.090 0.000 1.042 215 V CA 1.179 63.517 62.300 0.062 0.000 1.000 215 V CB 0.877 32.737 31.823 0.063 0.000 1.015 215 V HN 0.622 nan 8.190 nan 0.000 0.478 216 A N 4.335 127.212 122.820 0.095 0.000 2.211 216 A HA 0.382 4.702 4.320 -0.000 0.000 0.208 216 A C 0.991 178.713 177.584 0.230 0.000 1.250 216 A CA 0.731 52.854 52.037 0.143 0.000 0.935 216 A CB 0.455 19.511 19.000 0.093 0.000 0.982 216 A HN 0.750 nan 8.150 nan 0.000 0.490 217 T N -5.029 109.600 114.554 0.124 0.000 2.901 217 T HA 0.547 4.897 4.350 -0.000 0.000 0.293 217 T C -2.586 172.090 174.700 -0.041 0.000 1.084 217 T CA -1.599 60.541 62.100 0.067 0.000 1.008 217 T CB 1.842 70.745 68.868 0.059 0.000 1.170 217 T HN -0.168 nan 8.240 nan 0.000 0.509 218 P HA -0.097 nan 4.420 nan 0.000 0.215 218 P C 1.705 178.986 177.300 -0.031 0.000 1.157 218 P CA 1.968 64.998 63.100 -0.116 0.000 0.874 218 P CB -0.291 31.323 31.700 -0.144 0.000 0.790 219 A N -0.262 122.554 122.820 -0.006 0.000 1.940 219 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 219 A C 1.997 179.595 177.584 0.023 0.000 1.176 219 A CA 2.149 54.203 52.037 0.027 0.000 0.631 219 A CB -1.432 17.583 19.000 0.025 0.000 0.814 219 A HN 0.110 nan 8.150 nan 0.000 0.446 220 D N 0.190 120.597 120.400 0.011 0.000 2.104 220 D HA -0.092 4.548 4.640 -0.000 0.000 0.194 220 D C 2.276 178.571 176.300 -0.008 0.000 0.994 220 D CA 1.616 55.620 54.000 0.007 0.000 0.830 220 D CB -0.551 40.259 40.800 0.017 0.000 0.959 220 D HN 0.426 nan 8.370 nan 0.000 0.452 221 A N 1.169 123.980 122.820 -0.017 0.000 1.865 221 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 221 A C 2.345 179.897 177.584 -0.054 0.000 1.191 221 A CA 2.645 54.656 52.037 -0.043 0.000 0.623 221 A CB -0.878 18.091 19.000 -0.052 0.000 0.826 221 A HN 0.253 nan 8.150 nan 0.000 0.444 222 A N -0.667 122.155 122.820 0.003 0.000 1.902 222 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 222 A C 2.130 179.735 177.584 0.036 0.000 1.181 222 A CA 1.721 53.800 52.037 0.070 0.000 0.623 222 A CB -0.655 18.444 19.000 0.164 0.000 0.818 222 A HN 0.766 nan 8.150 nan 0.000 0.443 223 L N -0.797 120.443 121.223 0.028 0.000 2.013 223 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 223 L C 2.294 179.130 176.870 -0.057 0.000 1.073 223 L CA 2.283 57.128 54.840 0.009 0.000 0.753 223 L CB -0.510 41.552 42.059 0.005 0.000 0.890 223 L HN 0.307 nan 8.230 nan 0.000 0.432 224 M N -1.378 118.170 119.600 -0.088 0.000 2.159 224 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 224 M C 2.165 178.330 176.300 -0.225 0.000 1.063 224 M CA 1.476 56.703 55.300 -0.121 0.000 1.110 224 M CB -1.146 31.392 32.600 -0.102 0.000 1.374 224 M HN 0.309 nan 8.290 nan 0.000 0.411 225 M N -0.384 119.002 119.600 -0.358 0.000 2.132 225 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 225 M C 2.141 177.993 176.300 -0.746 0.000 1.065 225 M CA 1.549 56.420 55.300 -0.716 0.000 1.122 225 M CB -1.559 30.366 32.600 -1.125 0.000 1.365 225 M HN 0.272 nan 8.290 nan 0.000 0.411 226 Q N 0.862 120.423 119.800 -0.399 0.000 2.170 226 Q HA -0.048 4.292 4.340 -0.000 0.000 0.203 226 Q C 1.692 177.661 176.000 -0.051 0.000 0.976 226 Q CA 1.362 57.132 55.803 -0.054 0.000 0.858 226 Q CB -0.395 28.431 28.738 0.147 0.000 0.907 226 Q HN 0.576 nan 8.270 nan 0.000 0.433 227 L N -1.410 119.761 121.223 -0.087 0.000 2.599 227 L HA 0.225 4.565 4.340 -0.000 0.000 0.230 227 L C 1.045 177.875 176.870 -0.067 0.000 1.141 227 L CA 0.487 55.295 54.840 -0.053 0.000 0.877 227 L CB -0.087 41.947 42.059 -0.043 0.000 1.009 227 L HN 0.505 nan 8.230 nan 0.000 0.447 228 G N -0.433 108.294 108.800 -0.123 0.000 2.148 228 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.203 228 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.203 228 G C 0.348 175.176 174.900 -0.120 0.000 0.993 228 G CA -0.188 44.849 45.100 -0.104 0.000 0.661 228 G HN 0.430 nan 8.290 nan 0.000 0.518 229 A N 0.016 122.734 122.820 -0.170 0.000 2.425 229 A HA 0.540 4.860 4.320 -0.000 0.000 0.242 229 A C 1.031 178.465 177.584 -0.250 0.000 1.077 229 A CA 0.744 52.678 52.037 -0.172 0.000 0.781 229 A CB 0.337 19.219 19.000 -0.197 0.000 1.020 229 A HN 0.148 nan 8.150 nan 0.000 0.494 230 D N 0.182 120.445 120.400 -0.230 0.000 2.339 230 D HA 0.337 4.977 4.640 -0.000 0.000 0.217 230 D C 0.787 176.649 176.300 -0.729 0.000 1.050 230 D CA 1.568 55.412 54.000 -0.260 0.000 0.856 230 D CB 0.529 41.354 40.800 0.042 0.000 0.922 230 D HN 0.863 nan 8.370 nan 0.000 0.518 231 G N -0.920 107.160 108.800 -1.199 0.000 2.315 231 G HA2 0.313 4.273 3.960 -0.000 0.000 0.294 231 G HA3 0.313 4.273 3.960 -0.000 0.000 0.294 231 G C -1.965 172.197 174.900 -1.230 0.000 1.300 231 G CA -0.600 43.488 45.100 -1.687 0.000 0.843 231 G HN -0.053 nan 8.290 nan 0.000 0.527 232 V N 0.215 119.694 119.914 -0.726 0.000 2.623 232 V HA 0.608 4.728 4.120 -0.000 0.000 0.304 232 V C -1.099 174.997 176.094 0.003 0.000 1.054 232 V CA -0.621 61.567 62.300 -0.187 0.000 0.882 232 V CB 1.609 33.340 31.823 -0.154 0.000 1.002 232 V HN 0.609 nan 8.190 nan 0.000 0.424 233 F N 3.958 124.014 119.950 0.177 0.000 2.404 233 F HA 0.670 5.197 4.527 0.000 0.000 0.345 233 F C 0.236 176.090 175.800 0.090 0.000 1.110 233 F CA -0.394 57.693 58.000 0.145 0.000 1.130 233 F CB 1.705 40.781 39.000 0.127 0.000 1.129 233 F HN 0.152 nan 8.300 nan 0.000 0.500 234 V N 2.329 122.394 119.914 0.252 0.000 2.823 234 V HA 0.717 4.837 4.120 -0.000 0.000 0.312 234 V C 0.344 176.547 176.094 0.180 0.000 1.072 234 V CA -0.822 61.585 62.300 0.178 0.000 0.937 234 V CB 1.819 33.717 31.823 0.126 0.000 1.013 234 V HN 0.895 nan 8.190 nan 0.000 0.430 235 G N 1.124 110.012 108.800 0.146 0.000 2.532 235 G HA2 0.375 4.335 3.960 -0.000 0.000 0.291 235 G HA3 0.375 4.335 3.960 -0.000 0.000 0.291 235 G C 0.935 175.926 174.900 0.151 0.000 1.349 235 G CA 0.151 45.334 45.100 0.137 0.000 1.038 235 G HN 0.650 nan 8.290 nan 0.000 0.518 236 S N -0.406 115.387 115.700 0.155 0.000 2.469 236 S HA -0.085 4.385 4.470 -0.000 0.000 0.238 236 S C 2.519 177.212 174.600 0.154 0.000 0.998 236 S CA 1.099 59.433 58.200 0.222 0.000 0.957 236 S CB -0.433 62.856 63.200 0.150 0.000 0.764 236 S HN 0.847 nan 8.310 nan 0.000 0.514 237 G N 2.853 111.681 108.800 0.047 0.000 2.545 237 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.222 237 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.222 237 G C 1.259 176.029 174.900 -0.217 0.000 1.126 237 G CA 0.968 46.028 45.100 -0.066 0.000 0.754 237 G HN 0.462 nan 8.290 nan 0.000 0.583 238 I N 0.114 120.553 120.570 -0.217 0.000 2.145 238 I HA -0.187 3.983 4.170 -0.000 0.000 0.244 238 I C 2.415 178.210 176.117 -0.538 0.000 1.075 238 I CA 1.446 62.483 61.300 -0.437 0.000 1.332 238 I CB -0.964 36.677 38.000 -0.597 0.000 1.033 238 I HN 0.142 nan 8.210 nan 0.000 0.410 239 F N 0.840 120.757 119.950 -0.055 0.000 2.710 239 F HA 0.009 4.536 4.527 -0.000 0.000 0.298 239 F C 2.201 177.964 175.800 -0.062 0.000 1.137 239 F CA 0.499 58.476 58.000 -0.038 0.000 1.444 239 F CB -0.467 38.527 39.000 -0.010 0.000 1.111 239 F HN -0.028 nan 8.300 nan 0.000 0.580 240 K N 0.222 120.627 120.400 0.009 0.000 2.459 240 K HA 0.017 4.337 4.320 -0.000 0.000 0.193 240 K C 1.106 177.645 176.600 -0.102 0.000 1.030 240 K CA 0.331 56.598 56.287 -0.034 0.000 1.026 240 K CB -0.019 32.452 32.500 -0.049 0.000 0.809 240 K HN 0.197 nan 8.250 nan 0.000 0.504 241 S N 0.188 115.771 115.700 -0.196 0.000 2.614 241 S HA 0.046 4.515 4.470 -0.000 0.000 0.265 241 S C 0.523 175.071 174.600 -0.087 0.000 1.303 241 S CA -0.541 57.530 58.200 -0.215 0.000 1.000 241 S CB 1.246 64.192 63.200 -0.425 0.000 0.935 241 S HN 0.049 nan 8.310 nan 0.000 0.551 242 D N 0.639 121.007 120.400 -0.052 0.000 2.123 242 D HA -0.046 4.594 4.640 -0.000 0.000 0.196 242 D C 0.379 176.685 176.300 0.010 0.000 0.992 242 D CA 1.335 55.330 54.000 -0.009 0.000 0.833 242 D CB -0.015 40.787 40.800 0.004 0.000 0.954 242 D HN 0.538 nan 8.370 nan 0.000 0.455 243 N N -1.020 117.692 118.700 0.020 0.000 2.716 243 N HA 0.157 4.897 4.740 -0.000 0.000 0.253 243 N C -2.308 173.230 175.510 0.046 0.000 1.170 243 N CA -1.832 51.243 53.050 0.041 0.000 0.807 243 N CB 1.322 39.840 38.487 0.052 0.000 1.183 243 N HN -0.212 nan 8.380 nan 0.000 0.524 244 P HA -0.109 nan 4.420 nan 0.000 0.215 244 P C 1.103 178.388 177.300 -0.025 0.000 1.157 244 P CA 1.426 64.488 63.100 -0.064 0.000 0.874 244 P CB 0.335 32.023 31.700 -0.020 0.000 0.790 245 A N -0.068 122.774 122.820 0.035 0.000 1.892 245 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 245 A C 2.310 179.914 177.584 0.033 0.000 1.188 245 A CA 2.318 54.381 52.037 0.043 0.000 0.631 245 A CB -1.319 17.714 19.000 0.054 0.000 0.822 245 A HN 0.151 nan 8.150 nan 0.000 0.447 246 K N -2.057 118.371 120.400 0.047 0.000 2.062 246 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 246 K C 1.818 178.439 176.600 0.035 0.000 1.051 246 K CA 1.204 57.514 56.287 0.038 0.000 0.941 246 K CB -0.278 32.251 32.500 0.048 0.000 0.719 246 K HN 0.387 nan 8.250 nan 0.000 0.440 247 F N 1.319 121.229 119.950 -0.067 0.000 2.095 247 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 247 F C 2.107 177.850 175.800 -0.094 0.000 1.104 247 F CA 1.728 59.680 58.000 -0.081 0.000 1.232 247 F CB -0.399 38.536 39.000 -0.109 0.000 0.987 247 F HN 0.102 nan 8.300 nan 0.000 0.475 248 A N -0.108 122.743 122.820 0.053 0.000 1.883 248 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 248 A C 2.279 179.829 177.584 -0.057 0.000 1.186 248 A CA 1.921 53.942 52.037 -0.027 0.000 0.624 248 A CB -0.788 18.178 19.000 -0.057 0.000 0.822 248 A HN 0.410 nan 8.150 nan 0.000 0.444 249 K N -0.617 119.756 120.400 -0.045 0.000 2.044 249 K HA -0.165 4.154 4.320 -0.000 0.000 0.210 249 K C 2.331 178.883 176.600 -0.079 0.000 1.049 249 K CA 1.306 57.566 56.287 -0.045 0.000 0.927 249 K CB -0.350 32.134 32.500 -0.027 0.000 0.713 249 K HN 0.457 nan 8.250 nan 0.000 0.443 250 A N 1.415 124.154 122.820 -0.135 0.000 1.902 250 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 250 A C 1.993 179.466 177.584 -0.184 0.000 1.181 250 A CA 1.303 53.236 52.037 -0.173 0.000 0.623 250 A CB -0.459 18.380 19.000 -0.268 0.000 0.818 250 A HN 0.164 nan 8.150 nan 0.000 0.443 251 I N -0.188 120.242 120.570 -0.233 0.000 2.226 251 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 251 I C 2.516 178.574 176.117 -0.099 0.000 1.100 251 I CA 1.103 62.300 61.300 -0.172 0.000 1.374 251 I CB -1.380 36.535 38.000 -0.142 0.000 1.057 251 I HN 0.137 nan 8.210 nan 0.000 0.413 252 V N 0.997 120.863 119.914 -0.081 0.000 2.295 252 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 252 V C 2.453 178.512 176.094 -0.059 0.000 1.049 252 V CA 1.715 63.977 62.300 -0.062 0.000 1.024 252 V CB -0.612 31.185 31.823 -0.044 0.000 0.648 252 V HN 0.427 nan 8.190 nan 0.000 0.447 253 E N 0.175 120.350 120.200 -0.040 0.000 2.106 253 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 253 E C 2.297 178.908 176.600 0.020 0.000 0.984 253 E CA 1.191 57.596 56.400 0.007 0.000 0.806 253 E CB -0.320 29.402 29.700 0.035 0.000 0.750 253 E HN 0.598 nan 8.360 nan 0.000 0.458 254 A N 0.884 123.699 122.820 -0.010 0.000 1.930 254 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 254 A C 2.330 179.940 177.584 0.043 0.000 1.175 254 A CA 1.659 53.707 52.037 0.018 0.000 0.627 254 A CB -0.696 18.294 19.000 -0.017 0.000 0.815 254 A HN 0.151 nan 8.150 nan 0.000 0.443 255 T N -0.241 114.305 114.554 -0.013 0.000 2.777 255 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 255 T C 2.035 176.750 174.700 0.025 0.000 1.040 255 T CA 1.921 64.002 62.100 -0.031 0.000 1.141 255 T CB -0.473 68.334 68.868 -0.103 0.000 0.868 255 T HN 0.558 nan 8.240 nan 0.000 0.444 256 T N 0.929 115.440 114.554 -0.072 0.000 2.701 256 T HA -0.085 4.265 4.350 -0.000 0.000 0.263 256 T C 0.872 175.414 174.700 -0.264 0.000 1.040 256 T CA 0.982 62.949 62.100 -0.221 0.000 1.147 256 T CB -0.210 68.390 68.868 -0.446 0.000 0.865 256 T HN 0.407 nan 8.240 nan 0.000 0.426 257 H N 1.196 120.265 119.070 -0.001 0.000 2.423 257 H HA 0.237 4.793 4.556 -0.000 0.000 0.227 257 H C 0.582 175.835 175.328 -0.126 0.000 1.596 257 H CA -0.853 55.127 56.048 -0.113 0.000 1.207 257 H CB -0.673 29.020 29.762 -0.115 0.000 1.595 257 H HN 0.504 nan 8.280 nan 0.000 0.534 258 F N 0.003 119.924 119.950 -0.048 0.000 2.748 258 F HA 0.032 4.559 4.527 0.000 0.000 0.299 258 F C 1.576 177.314 175.800 -0.104 0.000 1.154 258 F CA 0.566 58.534 58.000 -0.054 0.000 1.446 258 F CB -0.112 38.860 39.000 -0.047 0.000 1.112 258 F HN 0.049 nan 8.300 nan 0.000 0.584 259 T N -4.131 110.129 114.554 -0.490 0.000 3.054 259 T HA 0.094 4.444 4.350 -0.000 0.000 0.255 259 T C 0.263 174.319 174.700 -1.073 0.000 1.035 259 T CA -0.204 61.458 62.100 -0.730 0.000 0.941 259 T CB -0.368 68.163 68.868 -0.562 0.000 1.026 259 T HN 0.181 nan 8.240 nan 0.000 0.533 260 D N 0.970 120.996 120.400 -0.623 0.000 2.468 260 D HA 0.184 4.824 4.640 -0.000 0.000 0.218 260 D C 0.018 176.124 176.300 -0.323 0.000 1.155 260 D CA -0.746 52.985 54.000 -0.448 0.000 0.924 260 D CB 0.146 40.790 40.800 -0.259 0.000 1.029 260 D HN 0.234 nan 8.370 nan 0.000 0.515 261 Y N 2.196 122.477 120.300 -0.031 0.000 2.337 261 Y HA -0.021 4.529 4.550 -0.000 0.000 0.293 261 Y C 2.285 178.171 175.900 -0.024 0.000 1.123 261 Y CA 0.466 58.554 58.100 -0.019 0.000 1.201 261 Y CB -0.092 38.360 38.460 -0.014 0.000 1.011 261 Y HN 0.252 nan 8.280 nan 0.000 0.545 262 K N -0.149 120.294 120.400 0.072 0.000 2.057 262 K HA -0.173 4.146 4.320 -0.000 0.000 0.207 262 K C 2.047 178.647 176.600 -0.001 0.000 1.049 262 K CA 1.370 57.673 56.287 0.026 0.000 0.931 262 K CB -0.713 31.785 32.500 -0.004 0.000 0.714 262 K HN 0.247 nan 8.250 nan 0.000 0.440 263 L N 1.792 122.995 121.223 -0.034 0.000 2.017 263 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 263 L C 2.069 178.932 176.870 -0.012 0.000 1.073 263 L CA 1.475 56.289 54.840 -0.043 0.000 0.745 263 L CB -0.409 41.599 42.059 -0.085 0.000 0.894 263 L HN 0.073 nan 8.230 nan 0.000 0.432 264 I N -0.196 120.383 120.570 0.014 0.000 2.361 264 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 264 I C 2.597 178.733 176.117 0.031 0.000 1.133 264 I CA 1.035 62.357 61.300 0.037 0.000 1.413 264 I CB -0.708 37.349 38.000 0.094 0.000 1.073 264 I HN 0.371 nan 8.210 nan 0.000 0.424 265 A N 0.618 123.463 122.820 0.042 0.000 1.883 265 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 265 A C 2.270 179.858 177.584 0.008 0.000 1.186 265 A CA 1.620 53.673 52.037 0.027 0.000 0.624 265 A CB -0.439 18.579 19.000 0.030 0.000 0.822 265 A HN 0.328 nan 8.150 nan 0.000 0.444 266 E N 0.197 120.398 120.200 0.000 0.000 2.077 266 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 266 E C 2.033 178.623 176.600 -0.016 0.000 0.989 266 E CA 1.038 57.433 56.400 -0.008 0.000 0.800 266 E CB -0.525 29.167 29.700 -0.014 0.000 0.746 266 E HN 0.701 nan 8.360 nan 0.000 0.452 267 L N 0.734 121.942 121.223 -0.026 0.000 2.191 267 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 267 L C 2.184 179.018 176.870 -0.060 0.000 1.103 267 L CA 0.768 55.577 54.840 -0.053 0.000 0.769 267 L CB -0.282 41.737 42.059 -0.066 0.000 0.908 267 L HN -0.039 nan 8.230 nan 0.000 0.438 268 S N -0.780 114.902 115.700 -0.030 0.000 2.561 268 S HA 0.008 4.478 4.470 -0.000 0.000 0.225 268 S C 0.794 175.396 174.600 0.004 0.000 0.977 268 S CA 0.529 58.718 58.200 -0.018 0.000 0.926 268 S CB -0.094 63.106 63.200 -0.000 0.000 0.769 268 S HN 0.376 nan 8.310 nan 0.000 0.533 269 K N 0.000 120.402 120.400 0.003 0.000 2.780 269 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 269 K CA 0.000 56.297 56.287 0.017 0.000 0.838 269 K CB 0.000 32.507 32.500 0.011 0.000 1.064 269 K HN 0.000 nan 8.250 nan 0.000 0.543