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_Q 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 KLIAELSKEL 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 0.005 0.000 1.274 2 A CA 0.000 52.040 52.037 0.005 0.000 0.836 2 A CB 0.000 19.003 19.000 0.004 0.000 0.831 3 Q N 0.967 120.770 119.800 0.006 0.000 2.333 3 Q HA 0.712 5.052 4.340 0.000 0.000 0.267 3 Q C -0.070 175.934 176.000 0.007 0.000 1.012 3 Q CA -0.628 55.178 55.803 0.006 0.000 0.824 3 Q CB 1.962 30.705 28.738 0.007 0.000 1.290 3 Q HN 0.886 nan 8.270 nan 0.000 0.449 4 T N -1.883 112.675 114.554 0.007 0.000 2.902 4 T HA 0.599 4.949 4.350 0.000 0.000 0.280 4 T C 1.018 175.724 174.700 0.010 0.000 0.992 4 T CA 0.076 62.180 62.100 0.007 0.000 1.015 4 T CB 1.255 70.126 68.868 0.004 0.000 1.044 4 T HN 1.160 nan 8.240 nan 0.000 0.520 5 G N 0.971 109.777 108.800 0.011 0.000 2.148 5 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 5 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 5 G C 0.279 175.193 174.900 0.023 0.000 0.981 5 G CA 0.505 45.616 45.100 0.018 0.000 0.670 5 G HN 1.578 nan 8.290 nan 0.000 0.528 6 T N -2.243 112.323 114.554 0.019 0.000 2.860 6 T HA 0.476 4.826 4.350 0.000 0.000 0.299 6 T C 1.263 175.980 174.700 0.027 0.000 1.045 6 T CA 0.662 62.776 62.100 0.022 0.000 1.071 6 T CB 1.755 70.635 68.868 0.019 0.000 0.985 6 T HN 0.416 nan 8.240 nan 0.000 0.537 7 E N 1.018 121.236 120.200 0.030 0.000 2.118 7 E HA -0.262 4.088 4.350 0.000 0.000 0.195 7 E C 2.210 178.833 176.600 0.038 0.000 0.992 7 E CA 1.037 57.458 56.400 0.036 0.000 0.804 7 E CB -0.076 29.644 29.700 0.032 0.000 0.741 7 E HN 0.738 nan 8.360 nan 0.000 0.458 8 R N 0.226 120.746 120.500 0.033 0.000 2.090 8 R HA -0.078 4.262 4.340 0.000 0.000 0.228 8 R C 2.235 178.557 176.300 0.037 0.000 1.110 8 R CA 1.102 57.222 56.100 0.034 0.000 0.973 8 R CB -0.015 30.301 30.300 0.027 0.000 0.869 8 R HN 0.134 nan 8.270 nan 0.000 0.440 9 V N 1.451 121.384 119.914 0.032 0.000 2.358 9 V HA -0.209 3.911 4.120 0.000 0.000 0.246 9 V C 2.190 178.306 176.094 0.038 0.000 1.047 9 V CA 1.810 64.129 62.300 0.031 0.000 1.035 9 V CB -0.329 31.506 31.823 0.020 0.000 0.658 9 V HN 0.350 nan 8.190 nan 0.000 0.452 10 K N -0.184 120.235 120.400 0.031 0.000 2.026 10 K HA -0.151 4.169 4.320 0.000 0.000 0.208 10 K C 2.343 179.007 176.600 0.106 0.000 1.048 10 K CA 1.562 57.861 56.287 0.020 0.000 0.929 10 K CB -0.224 32.285 32.500 0.015 0.000 0.713 10 K HN 0.382 nan 8.250 nan 0.000 0.439 11 R N -0.233 120.329 120.500 0.104 0.000 2.148 11 R HA -0.029 4.311 4.340 0.000 0.000 0.223 11 R C 2.430 178.794 176.300 0.108 0.000 1.088 11 R CA 0.973 57.147 56.100 0.124 0.000 0.985 11 R CB -0.277 30.075 30.300 0.086 0.000 0.880 11 R HN 0.290 nan 8.270 nan 0.000 0.451 12 G N 1.373 110.224 108.800 0.084 0.000 2.422 12 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 12 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 12 G C 1.384 176.331 174.900 0.079 0.000 1.146 12 G CA 0.737 45.878 45.100 0.067 0.000 0.769 12 G HN 0.173 nan 8.290 nan 0.000 0.547 13 M N 1.803 121.473 119.600 0.117 0.000 2.080 13 M HA 0.071 4.551 4.480 0.000 0.000 0.260 13 M C 2.625 178.983 176.300 0.097 0.000 1.068 13 M CA 1.863 57.252 55.300 0.147 0.000 1.109 13 M CB -0.544 32.208 32.600 0.253 0.000 1.342 13 M HN 0.214 nan 8.290 nan 0.000 0.405 14 A N -0.307 122.572 122.820 0.098 0.000 1.902 14 A HA -0.142 4.178 4.320 0.000 0.000 0.217 14 A C 2.003 179.570 177.584 -0.027 0.000 1.181 14 A CA 1.787 53.757 52.037 -0.112 0.000 0.623 14 A CB -0.851 18.077 19.000 -0.121 0.000 0.818 14 A HN 0.616 nan 8.150 nan 0.000 0.443 15 E N -0.332 119.889 120.200 0.034 0.000 2.160 15 E HA -0.171 4.179 4.350 0.000 0.000 0.195 15 E C 1.752 178.378 176.600 0.044 0.000 0.991 15 E CA 1.060 57.488 56.400 0.048 0.000 0.810 15 E CB -0.362 29.366 29.700 0.047 0.000 0.742 15 E HN 0.525 nan 8.360 nan 0.000 0.466 16 M N 0.373 119.993 119.600 0.033 0.000 2.619 16 M HA -0.035 4.445 4.480 0.000 0.000 0.251 16 M C 1.578 177.893 176.300 0.025 0.000 1.106 16 M CA 0.852 56.168 55.300 0.028 0.000 1.086 16 M CB -0.278 32.338 32.600 0.027 0.000 1.465 16 M HN 0.007 nan 8.290 nan 0.000 0.506 17 Q N 0.373 120.186 119.800 0.022 0.000 2.424 17 Q HA 0.107 4.447 4.340 0.000 0.000 0.204 17 Q C 0.299 176.414 176.000 0.193 0.000 0.933 17 Q CA 0.215 56.048 55.803 0.050 0.000 0.929 17 Q CB 0.328 29.005 28.738 -0.103 0.000 1.037 17 Q HN 0.487 nan 8.270 nan 0.000 0.511 18 K N 0.230 120.725 120.400 0.157 0.000 2.469 18 K HA 0.077 4.397 4.320 0.000 0.000 0.274 18 K C 0.887 177.485 176.600 -0.003 0.000 0.983 18 K CA 0.900 57.252 56.287 0.109 0.000 0.974 18 K CB 0.209 32.749 32.500 0.066 0.000 0.913 18 K HN 0.335 nan 8.250 nan 0.000 0.493 19 G N 1.140 109.870 108.800 -0.118 0.000 2.162 19 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 19 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 19 G C 0.372 175.196 174.900 -0.127 0.000 0.976 19 G CA 0.147 45.174 45.100 -0.123 0.000 0.655 19 G HN 0.880 nan 8.290 nan 0.000 0.533 20 G N -1.689 107.037 108.800 -0.123 0.000 2.667 20 G HA2 0.742 4.702 3.960 0.000 0.000 0.310 20 G HA3 0.742 4.702 3.960 0.000 0.000 0.310 20 G C -0.794 174.045 174.900 -0.102 0.000 1.259 20 G CA -0.141 44.916 45.100 -0.072 0.000 1.019 20 G HN 0.927 nan 8.290 nan 0.000 0.496 21 V N 0.570 120.453 119.914 -0.051 0.000 2.448 21 V HA 0.420 4.540 4.120 0.000 0.000 0.295 21 V C -0.313 175.764 176.094 -0.028 0.000 1.025 21 V CA -0.477 61.796 62.300 -0.045 0.000 0.859 21 V CB 1.390 33.200 31.823 -0.022 0.000 0.988 21 V HN 0.531 nan 8.190 nan 0.000 0.431 22 I N 5.474 125.998 120.570 -0.077 0.000 2.354 22 I HA 0.475 4.645 4.170 0.000 0.000 0.292 22 I C -0.156 176.003 176.117 0.070 0.000 0.989 22 I CA -0.206 61.046 61.300 -0.080 0.000 1.188 22 I CB 1.488 39.271 38.000 -0.361 0.000 1.342 22 I HN 0.427 nan 8.210 nan 0.000 0.457 23 M N 4.895 124.562 119.600 0.112 0.000 2.227 23 M HA 0.324 4.804 4.480 0.000 0.000 0.335 23 M C -0.982 175.439 176.300 0.202 0.000 1.053 23 M CA -0.866 54.536 55.300 0.169 0.000 0.973 23 M CB 1.476 34.184 32.600 0.179 0.000 1.623 23 M HN 0.381 nan 8.290 nan 0.000 0.434 24 D N 2.925 123.453 120.400 0.213 0.000 2.424 24 D HA 0.335 4.975 4.640 0.000 0.000 0.244 24 D C -0.420 175.999 176.300 0.198 0.000 1.134 24 D CA 0.179 54.285 54.000 0.178 0.000 0.881 24 D CB 0.929 41.817 40.800 0.147 0.000 1.191 24 D HN 0.394 nan 8.370 nan 0.000 0.445 25 V N -0.266 119.697 119.914 0.082 0.000 3.078 25 V HA 0.539 4.660 4.120 0.000 0.000 0.311 25 V C 0.496 176.544 176.094 -0.076 0.000 1.138 25 V CA -0.888 61.378 62.300 -0.058 0.000 1.007 25 V CB 1.968 33.731 31.823 -0.099 0.000 1.045 25 V HN 0.566 nan 8.190 nan 0.000 0.432 26 I N -0.611 119.871 120.570 -0.147 0.000 4.240 26 I HA 0.570 4.740 4.170 0.000 0.000 0.331 26 I C 0.036 176.091 176.117 -0.104 0.000 1.381 26 I CA 0.039 61.281 61.300 -0.097 0.000 1.136 26 I CB 0.142 38.096 38.000 -0.077 0.000 1.137 26 I HN 0.908 nan 8.210 nan 0.000 0.411 27 N N 0.117 118.733 118.700 -0.140 0.000 3.020 27 N HA 0.473 5.214 4.740 0.000 0.000 0.248 27 N C 0.295 175.737 175.510 -0.113 0.000 1.480 27 N CA -0.187 52.798 53.050 -0.110 0.000 0.874 27 N CB 1.123 39.547 38.487 -0.104 0.000 1.433 27 N HN -0.123 nan 8.380 nan 0.000 0.530 28 A N -0.494 122.280 122.820 -0.076 0.000 2.019 28 A HA -0.112 4.208 4.320 0.000 0.000 0.219 28 A C 1.478 179.022 177.584 -0.066 0.000 1.164 28 A CA 1.243 53.245 52.037 -0.058 0.000 0.644 28 A CB -0.649 18.329 19.000 -0.036 0.000 0.805 28 A HN 0.669 nan 8.150 nan 0.000 0.449 29 E N 0.064 120.213 120.200 -0.085 0.000 2.046 29 E HA -0.165 4.185 4.350 0.000 0.000 0.190 29 E C 2.173 178.709 176.600 -0.108 0.000 0.982 29 E CA 1.160 57.516 56.400 -0.072 0.000 0.800 29 E CB -0.487 29.176 29.700 -0.062 0.000 0.756 29 E HN 0.773 nan 8.360 nan 0.000 0.449 30 Q N 0.481 120.122 119.800 -0.264 0.000 2.096 30 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 30 Q C 2.211 178.091 176.000 -0.201 0.000 0.982 30 Q CA 1.516 56.989 55.803 -0.551 0.000 0.850 30 Q CB -0.259 27.806 28.738 -1.121 0.000 0.901 30 Q HN 0.222 nan 8.270 nan 0.000 0.422 31 A N 1.516 124.261 122.820 -0.125 0.000 1.892 31 A HA -0.279 4.041 4.320 0.000 0.000 0.218 31 A C 1.971 179.577 177.584 0.036 0.000 1.188 31 A CA 1.937 53.967 52.037 -0.012 0.000 0.631 31 A CB -0.418 18.569 19.000 -0.021 0.000 0.822 31 A HN 0.202 nan 8.150 nan 0.000 0.447 32 K N -0.458 119.954 120.400 0.020 0.000 2.063 32 K HA -0.059 4.261 4.320 0.000 0.000 0.208 32 K C 1.779 178.425 176.600 0.076 0.000 1.048 32 K CA 1.632 57.942 56.287 0.039 0.000 0.928 32 K CB -0.367 32.147 32.500 0.023 0.000 0.713 32 K HN 0.572 nan 8.250 nan 0.000 0.442 33 I N 0.671 121.312 120.570 0.118 0.000 2.179 33 I HA -0.312 3.858 4.170 0.000 0.000 0.242 33 I C 2.439 178.669 176.117 0.189 0.000 1.088 33 I CA 1.186 62.596 61.300 0.182 0.000 1.357 33 I CB -0.448 37.747 38.000 0.325 0.000 1.051 33 I HN 0.195 nan 8.210 nan 0.000 0.409 34 A N 0.425 123.390 122.820 0.243 0.000 1.883 34 A HA -0.304 4.016 4.320 0.000 0.000 0.217 34 A C 2.321 179.968 177.584 0.106 0.000 1.186 34 A CA 2.212 54.364 52.037 0.191 0.000 0.624 34 A CB -0.765 18.367 19.000 0.220 0.000 0.822 34 A HN 0.520 nan 8.150 nan 0.000 0.444 35 E N -0.598 119.654 120.200 0.086 0.000 2.051 35 E HA -0.275 4.075 4.350 0.000 0.000 0.192 35 E C 1.994 178.623 176.600 0.049 0.000 0.991 35 E CA 1.519 57.952 56.400 0.056 0.000 0.799 35 E CB -0.163 29.563 29.700 0.043 0.000 0.748 35 E HN 0.598 nan 8.360 nan 0.000 0.449 36 E N 0.213 120.446 120.200 0.055 0.000 2.160 36 E HA -0.154 4.196 4.350 0.000 0.000 0.195 36 E C 1.537 178.164 176.600 0.044 0.000 0.991 36 E CA 1.377 57.805 56.400 0.047 0.000 0.810 36 E CB -0.222 29.508 29.700 0.050 0.000 0.742 36 E HN 0.348 nan 8.360 nan 0.000 0.466 37 A N -0.823 122.029 122.820 0.052 0.000 2.167 37 A HA 0.312 4.632 4.320 0.000 0.000 0.214 37 A C 1.768 179.370 177.584 0.029 0.000 1.151 37 A CA 0.964 53.025 52.037 0.040 0.000 0.735 37 A CB -0.446 18.579 19.000 0.043 0.000 0.802 37 A HN 0.521 nan 8.150 nan 0.000 0.467 38 G N -2.082 106.736 108.800 0.030 0.000 2.144 38 G HA2 0.167 4.127 3.960 0.000 0.000 0.218 38 G HA3 0.167 4.127 3.960 0.000 0.000 0.218 38 G C 0.414 175.324 174.900 0.016 0.000 0.988 38 G CA 0.125 45.236 45.100 0.019 0.000 0.659 38 G HN 1.586 nan 8.290 nan 0.000 0.522 39 A N -0.006 122.831 122.820 0.028 0.000 2.587 39 A HA 0.482 4.802 4.320 0.000 0.000 0.233 39 A C 1.881 179.475 177.584 0.016 0.000 1.049 39 A CA 1.110 53.163 52.037 0.027 0.000 0.754 39 A CB 0.417 19.449 19.000 0.053 0.000 0.977 39 A HN 1.719 nan 8.150 nan 0.000 0.509 40 V N -0.505 119.411 119.914 0.003 0.000 3.406 40 V HA 0.516 4.636 4.120 0.000 0.000 0.263 40 V C 0.765 176.853 176.094 -0.011 0.000 1.172 40 V CA 1.172 63.471 62.300 -0.003 0.000 1.140 40 V CB -1.559 30.264 31.823 -0.001 0.000 0.784 40 V HN 1.989 nan 8.190 nan 0.000 0.467 41 A N -0.187 122.628 122.820 -0.009 0.000 2.586 41 A HA 0.753 5.073 4.320 0.000 0.000 0.291 41 A C -0.931 176.669 177.584 0.027 0.000 1.062 41 A CA 0.018 52.053 52.037 -0.003 0.000 0.666 41 A CB 1.515 20.490 19.000 -0.042 0.000 1.281 41 A HN 1.353 nan 8.150 nan 0.000 0.421 42 V N -1.747 118.193 119.914 0.044 0.000 2.680 42 V HA 0.884 5.004 4.120 0.000 0.000 0.309 42 V C -0.345 175.797 176.094 0.080 0.000 1.052 42 V CA -0.740 61.603 62.300 0.072 0.000 0.908 42 V CB 1.602 33.463 31.823 0.063 0.000 1.001 42 V HN 1.238 nan 8.190 nan 0.000 0.431 43 M N 4.643 124.309 119.600 0.111 0.000 2.061 43 M HA 0.776 5.256 4.480 0.000 0.000 0.346 43 M C 0.061 176.399 176.300 0.064 0.000 1.112 43 M CA -0.453 54.911 55.300 0.107 0.000 1.021 43 M CB 0.399 33.096 32.600 0.161 0.000 1.530 43 M HN 1.137 nan 8.290 nan 0.000 0.437 44 A N 6.866 129.707 122.820 0.036 0.000 2.354 44 A HA 0.668 4.988 4.320 0.000 0.000 0.281 44 A C -0.946 176.640 177.584 0.004 0.000 1.174 44 A CA -0.412 51.631 52.037 0.010 0.000 0.828 44 A CB -0.150 18.849 19.000 -0.001 0.000 1.099 44 A HN 0.922 nan 8.150 nan 0.000 0.516 45 L N 1.383 122.605 121.223 -0.003 0.000 2.323 45 L HA 0.476 4.816 4.340 0.000 0.000 0.265 45 L C 1.225 178.085 176.870 -0.017 0.000 1.012 45 L CA -0.492 54.344 54.840 -0.006 0.000 0.820 45 L CB 1.882 43.943 42.059 0.002 0.000 1.334 45 L HN 0.977 nan 8.230 nan 0.000 0.427 46 E N 0.473 120.662 120.200 -0.017 0.000 2.065 46 E HA 0.141 4.491 4.350 0.000 0.000 0.191 46 E C 0.077 176.666 176.600 -0.018 0.000 0.960 46 E CA 0.258 56.646 56.400 -0.020 0.000 0.824 46 E CB 0.632 30.321 29.700 -0.019 0.000 0.793 46 E HN 0.428 nan 8.360 nan 0.000 0.459 47 R N 0.222 120.715 120.500 -0.012 0.000 2.912 47 R HA 0.403 4.743 4.340 0.000 0.000 0.262 47 R C -0.772 175.526 176.300 -0.003 0.000 1.057 47 R CA -0.981 55.114 56.100 -0.009 0.000 0.981 47 R CB 1.122 31.418 30.300 -0.007 0.000 1.201 47 R HN -0.041 nan 8.270 nan 0.000 0.484 48 V N 3.316 123.232 119.914 0.002 0.000 2.446 48 V HA 0.035 4.155 4.120 0.000 0.000 0.276 48 V C -1.371 174.725 176.094 0.004 0.000 1.030 48 V CA -0.866 61.438 62.300 0.008 0.000 1.033 48 V CB 0.799 32.630 31.823 0.013 0.000 0.993 48 V HN 0.556 nan 8.190 nan 0.000 0.477 49 P HA -0.180 nan 4.420 nan 0.000 0.216 49 P C 1.501 178.802 177.300 0.002 0.000 1.150 49 P CA 1.706 64.807 63.100 0.001 0.000 0.843 49 P CB 0.228 31.927 31.700 -0.001 0.000 0.787 50 A N -0.377 122.446 122.820 0.005 0.000 2.015 50 A HA -0.193 4.127 4.320 0.000 0.000 0.219 50 A C 1.884 179.471 177.584 0.005 0.000 1.163 50 A CA 1.849 53.889 52.037 0.006 0.000 0.646 50 A CB -1.145 17.860 19.000 0.008 0.000 0.806 50 A HN 0.099 nan 8.150 nan 0.000 0.448 51 D N 0.046 120.449 120.400 0.005 0.000 2.123 51 D HA -0.057 4.583 4.640 0.000 0.000 0.200 51 D C 1.818 178.119 176.300 0.002 0.000 0.976 51 D CA 0.972 54.974 54.000 0.003 0.000 0.831 51 D CB -0.327 40.475 40.800 0.003 0.000 0.974 51 D HN 0.508 nan 8.370 nan 0.000 0.469 52 I N 0.769 121.340 120.570 0.001 0.000 2.226 52 I HA -0.215 3.955 4.170 0.000 0.000 0.245 52 I C 2.488 178.606 176.117 0.001 0.000 1.100 52 I CA 1.022 62.322 61.300 0.001 0.000 1.374 52 I CB -0.028 37.972 38.000 -0.000 0.000 1.057 52 I HN -0.088 nan 8.210 nan 0.000 0.413 53 R N 0.579 121.080 120.500 0.002 0.000 2.093 53 R HA 0.040 4.380 4.340 0.000 0.000 0.224 53 R C 2.464 178.766 176.300 0.002 0.000 1.101 53 R CA 1.150 57.251 56.100 0.002 0.000 0.979 53 R CB -0.508 29.794 30.300 0.002 0.000 0.877 53 R HN 0.318 nan 8.270 nan 0.000 0.441 54 A N 1.861 124.683 122.820 0.003 0.000 1.927 54 A HA -0.200 4.120 4.320 0.000 0.000 0.220 54 A C 2.171 179.756 177.584 0.002 0.000 1.185 54 A CA 2.062 54.101 52.037 0.003 0.000 0.639 54 A CB -0.591 18.411 19.000 0.003 0.000 0.820 54 A HN 0.382 nan 8.150 nan 0.000 0.451 55 A N -1.694 121.127 122.820 0.002 0.000 2.261 55 A HA 0.400 4.720 4.320 0.000 0.000 0.208 55 A C 1.884 179.469 177.584 0.001 0.000 1.223 55 A CA 1.156 53.194 52.037 0.001 0.000 0.833 55 A CB -1.393 17.608 19.000 0.001 0.000 0.830 55 A HN 2.035 nan 8.150 nan 0.000 0.483 56 G N -1.778 107.022 108.800 0.001 0.000 2.189 56 G HA2 -0.158 3.802 3.960 0.000 0.000 0.267 56 G HA3 -0.158 3.802 3.960 0.000 0.000 0.267 56 G C 0.818 175.719 174.900 0.002 0.000 0.975 56 G CA 0.629 45.730 45.100 0.001 0.000 0.644 56 G HN 1.434 nan 8.290 nan 0.000 0.537 57 G N -1.272 107.529 108.800 0.002 0.000 2.580 57 G HA2 0.592 4.552 3.960 0.000 0.000 0.278 57 G HA3 0.592 4.552 3.960 0.000 0.000 0.278 57 G C -0.073 174.829 174.900 0.003 0.000 1.212 57 G CA 0.084 45.185 45.100 0.002 0.000 0.939 57 G HN 0.875 nan 8.290 nan 0.000 0.513 58 V N 0.567 120.484 119.914 0.005 0.000 2.407 58 V HA 0.545 4.665 4.120 0.000 0.000 0.278 58 V C 0.625 176.722 176.094 0.005 0.000 1.037 58 V CA -0.567 61.737 62.300 0.007 0.000 0.900 58 V CB 1.019 32.849 31.823 0.012 0.000 0.983 58 V HN 0.950 nan 8.190 nan 0.000 0.459 59 A N 6.921 129.743 122.820 0.004 0.000 2.249 59 A HA 0.748 5.068 4.320 0.000 0.000 0.314 59 A C 0.190 177.774 177.584 -0.000 0.000 1.290 59 A CA -0.564 51.473 52.037 0.000 0.000 0.893 59 A CB 0.348 19.348 19.000 -0.001 0.000 1.165 59 A HN 0.888 nan 8.150 nan 0.000 0.530 60 R N 1.744 122.239 120.500 -0.009 0.000 3.006 60 R HA 0.561 4.901 4.340 0.000 0.000 0.235 60 R C 0.203 176.478 176.300 -0.042 0.000 1.362 60 R CA -1.125 54.960 56.100 -0.024 0.000 1.067 60 R CB 0.843 31.127 30.300 -0.027 0.000 1.396 60 R HN 0.822 nan 8.270 nan 0.000 0.504 61 M N 1.420 120.974 119.600 -0.077 0.000 2.234 61 M HA 0.046 4.526 4.480 0.000 0.000 0.326 61 M C -0.247 176.023 176.300 -0.050 0.000 1.077 61 M CA 0.407 55.663 55.300 -0.073 0.000 1.052 61 M CB 0.555 33.087 32.600 -0.113 0.000 1.607 61 M HN 0.742 nan 8.290 nan 0.000 0.445 62 A N 3.584 126.381 122.820 -0.038 0.000 2.386 62 A HA 0.091 4.412 4.320 0.000 0.000 0.248 62 A C -0.229 177.337 177.584 -0.031 0.000 1.082 62 A CA -0.406 51.614 52.037 -0.030 0.000 0.789 62 A CB 0.087 19.073 19.000 -0.024 0.000 1.025 62 A HN 0.869 nan 8.150 nan 0.000 0.490 63 D N 1.955 122.339 120.400 -0.026 0.000 2.570 63 D HA 0.036 4.676 4.640 0.000 0.000 0.243 63 D C -1.497 174.790 176.300 -0.022 0.000 1.171 63 D CA -1.114 52.873 54.000 -0.023 0.000 0.879 63 D CB 0.694 41.483 40.800 -0.019 0.000 1.143 63 D HN 0.136 nan 8.370 nan 0.000 0.511 64 P HA -0.120 nan 4.420 nan 0.000 0.220 64 P C 1.163 178.453 177.300 -0.016 0.000 1.144 64 P CA 1.088 64.176 63.100 -0.019 0.000 0.800 64 P CB 0.179 31.869 31.700 -0.017 0.000 0.772 65 T N -0.487 114.058 114.554 -0.016 0.000 2.708 65 T HA -0.128 4.222 4.350 0.000 0.000 0.266 65 T C 1.748 176.437 174.700 -0.017 0.000 1.037 65 T CA 1.112 63.203 62.100 -0.015 0.000 1.146 65 T CB -0.853 68.007 68.868 -0.014 0.000 0.865 65 T HN 0.117 nan 8.240 nan 0.000 0.435 66 I N 0.964 121.522 120.570 -0.020 0.000 2.163 66 I HA -0.177 3.993 4.170 0.000 0.000 0.243 66 I C 2.507 178.610 176.117 -0.022 0.000 1.085 66 I CA 1.090 62.376 61.300 -0.024 0.000 1.347 66 I CB -0.606 37.379 38.000 -0.026 0.000 1.044 66 I HN 0.097 nan 8.210 nan 0.000 0.408 67 V N 0.710 120.612 119.914 -0.020 0.000 2.343 67 V HA -0.261 3.859 4.120 0.000 0.000 0.247 67 V C 2.357 178.442 176.094 -0.014 0.000 1.051 67 V CA 1.873 64.163 62.300 -0.017 0.000 1.036 67 V CB -0.726 31.086 31.823 -0.018 0.000 0.654 67 V HN 0.443 nan 8.190 nan 0.000 0.451 68 E N -0.119 120.073 120.200 -0.014 0.000 2.072 68 E HA -0.214 4.136 4.350 0.000 0.000 0.191 68 E C 2.277 178.870 176.600 -0.012 0.000 0.985 68 E CA 1.286 57.679 56.400 -0.012 0.000 0.801 68 E CB -0.153 29.540 29.700 -0.011 0.000 0.750 68 E HN 0.682 nan 8.360 nan 0.000 0.452 69 E N 0.547 120.738 120.200 -0.015 0.000 2.058 69 E HA -0.186 4.164 4.350 0.000 0.000 0.194 69 E C 2.297 178.887 176.600 -0.017 0.000 0.997 69 E CA 1.290 57.681 56.400 -0.016 0.000 0.801 69 E CB -0.061 29.626 29.700 -0.021 0.000 0.746 69 E HN 0.086 nan 8.360 nan 0.000 0.450 70 V N 1.386 121.289 119.914 -0.019 0.000 2.295 70 V HA -0.296 3.824 4.120 0.000 0.000 0.246 70 V C 2.378 178.467 176.094 -0.007 0.000 1.049 70 V CA 1.803 64.094 62.300 -0.016 0.000 1.024 70 V CB -0.436 31.377 31.823 -0.016 0.000 0.648 70 V HN 0.302 nan 8.190 nan 0.000 0.447 71 M N 0.222 119.819 119.600 -0.006 0.000 2.144 71 M HA -0.200 4.281 4.480 0.000 0.000 0.260 71 M C 1.965 178.264 176.300 -0.001 0.000 1.067 71 M CA 1.766 57.065 55.300 -0.002 0.000 1.095 71 M CB -0.574 32.025 32.600 -0.003 0.000 1.365 71 M HN 0.393 nan 8.290 nan 0.000 0.406 72 N N 0.247 118.944 118.700 -0.004 0.000 2.409 72 N HA 0.018 4.758 4.740 0.000 0.000 0.179 72 N C 1.523 177.032 175.510 -0.002 0.000 1.032 72 N CA 1.222 54.271 53.050 -0.003 0.000 0.898 72 N CB -0.198 38.287 38.487 -0.005 0.000 0.971 72 N HN 0.319 nan 8.380 nan 0.000 0.441 73 A N 0.433 123.251 122.820 -0.003 0.000 2.067 73 A HA 0.121 4.441 4.320 0.000 0.000 0.217 73 A C 1.046 178.632 177.584 0.004 0.000 1.156 73 A CA 0.545 52.581 52.037 -0.002 0.000 0.683 73 A CB -0.007 18.988 19.000 -0.009 0.000 0.808 73 A HN 0.101 nan 8.150 nan 0.000 0.455 74 V N -3.559 116.358 119.914 0.006 0.000 3.102 74 V HA 0.702 4.823 4.120 0.000 0.000 0.312 74 V C 0.537 176.637 176.094 0.011 0.000 1.135 74 V CA 0.089 62.397 62.300 0.012 0.000 1.022 74 V CB 1.591 33.425 31.823 0.017 0.000 1.056 74 V HN 0.432 nan 8.190 nan 0.000 0.436 75 S N 1.167 116.875 115.700 0.014 0.000 2.539 75 S HA 0.341 4.811 4.470 0.000 0.000 0.221 75 S C 0.582 175.191 174.600 0.014 0.000 0.987 75 S CA 0.155 58.363 58.200 0.013 0.000 0.929 75 S CB -0.668 62.540 63.200 0.012 0.000 0.832 75 S HN 0.996 nan 8.310 nan 0.000 0.492 76 I N -0.284 120.296 120.570 0.017 0.000 2.713 76 I HA 0.565 4.735 4.170 0.000 0.000 0.300 76 I C -2.575 173.553 176.117 0.018 0.000 1.009 76 I CA -2.801 58.509 61.300 0.017 0.000 1.305 76 I CB 0.079 38.091 38.000 0.019 0.000 1.430 76 I HN -0.176 nan 8.210 nan 0.000 0.546 77 P HA 0.081 nan 4.420 nan 0.000 0.268 77 P C -0.696 176.621 177.300 0.028 0.000 1.208 77 P CA -0.096 63.020 63.100 0.027 0.000 0.777 77 P CB 0.817 32.539 31.700 0.036 0.000 0.875 78 V N 3.791 123.724 119.914 0.031 0.000 2.448 78 V HA 0.356 4.476 4.120 0.000 0.000 0.295 78 V C 0.498 176.616 176.094 0.041 0.000 1.025 78 V CA -0.395 61.923 62.300 0.031 0.000 0.859 78 V CB 1.266 33.099 31.823 0.017 0.000 0.988 78 V HN 0.486 nan 8.190 nan 0.000 0.431 79 M N 3.511 123.145 119.600 0.057 0.000 2.573 79 M HA 0.890 5.370 4.480 0.000 0.000 0.309 79 M C -0.108 176.215 176.300 0.038 0.000 1.202 79 M CA -0.499 54.842 55.300 0.069 0.000 0.975 79 M CB 2.084 34.756 32.600 0.120 0.000 1.600 79 M HN 0.726 nan 8.290 nan 0.000 0.479 80 A N 1.148 123.975 122.820 0.012 0.000 2.606 80 A HA 0.672 4.992 4.320 0.000 0.000 0.293 80 A C -1.543 176.029 177.584 -0.021 0.000 1.082 80 A CA -0.987 51.047 52.037 -0.006 0.000 0.685 80 A CB 1.672 20.659 19.000 -0.023 0.000 1.284 80 A HN 0.781 nan 8.150 nan 0.000 0.408 81 K N 0.541 120.930 120.400 -0.018 0.000 2.156 81 K HA 0.690 5.011 4.320 0.000 0.000 0.271 81 K C -0.320 176.269 176.600 -0.018 0.000 0.995 81 K CA -0.285 55.992 56.287 -0.016 0.000 0.890 81 K CB 2.116 34.607 32.500 -0.015 0.000 1.073 81 K HN 0.846 nan 8.250 nan 0.000 0.454 82 A N 3.074 125.896 122.820 0.004 0.000 2.350 82 A HA 0.440 4.760 4.320 0.000 0.000 0.324 82 A C -0.415 177.191 177.584 0.038 0.000 1.118 82 A CA -0.890 51.156 52.037 0.016 0.000 0.783 82 A CB 0.758 19.796 19.000 0.063 0.000 1.236 82 A HN 0.743 nan 8.150 nan 0.000 0.457 83 R N 0.881 121.403 120.500 0.038 0.000 2.679 83 R HA 0.149 4.489 4.340 0.000 0.000 0.268 83 R C -0.410 175.929 176.300 0.066 0.000 1.044 83 R CA 0.090 56.226 56.100 0.059 0.000 1.105 83 R CB 0.228 30.589 30.300 0.101 0.000 0.989 83 R HN 0.652 nan 8.270 nan 0.000 0.447 84 I N 2.124 122.691 120.570 -0.006 0.000 2.741 84 I HA -0.160 4.010 4.170 0.000 0.000 0.288 84 I C 1.473 177.553 176.117 -0.062 0.000 1.192 84 I CA 1.457 62.699 61.300 -0.097 0.000 1.426 84 I CB 0.320 38.157 38.000 -0.271 0.000 1.367 84 I HN 1.009 nan 8.210 nan 0.000 0.563 85 G N 4.304 113.086 108.800 -0.030 0.000 2.184 85 G HA2 -0.305 3.655 3.960 0.000 0.000 0.264 85 G HA3 -0.305 3.655 3.960 0.000 0.000 0.264 85 G C 0.457 175.398 174.900 0.067 0.000 0.975 85 G CA -0.154 44.958 45.100 0.020 0.000 0.642 85 G HN 0.763 nan 8.290 nan 0.000 0.536 86 H N 1.003 120.094 119.070 0.035 0.000 3.014 86 H HA 0.421 4.977 4.556 0.000 0.000 0.266 86 H C 1.926 177.313 175.328 0.098 0.000 1.455 86 H CA -0.143 55.937 56.048 0.054 0.000 1.402 86 H CB -0.410 29.376 29.762 0.040 0.000 1.626 86 H HN 0.341 nan 8.280 nan 0.000 0.520 87 I N 3.118 123.839 120.570 0.251 0.000 2.194 87 I HA -0.323 3.847 4.170 0.000 0.000 0.246 87 I C 2.050 178.359 176.117 0.321 0.000 1.093 87 I CA 0.976 62.444 61.300 0.280 0.000 1.355 87 I CB 0.053 38.150 38.000 0.162 0.000 1.046 87 I HN 0.346 nan 8.210 nan 0.000 0.413 88 V N 0.095 120.220 119.914 0.352 0.000 2.407 88 V HA -0.186 3.934 4.120 0.000 0.000 0.245 88 V C 2.289 178.486 176.094 0.172 0.000 1.041 88 V CA 1.486 63.937 62.300 0.253 0.000 1.040 88 V CB -0.600 31.360 31.823 0.229 0.000 0.671 88 V HN 0.382 nan 8.190 nan 0.000 0.455 89 E N 0.624 120.874 120.200 0.084 0.000 2.070 89 E HA -0.276 4.074 4.350 0.000 0.000 0.197 89 E C 2.328 178.952 176.600 0.040 0.000 1.004 89 E CA 1.592 57.930 56.400 -0.104 0.000 0.805 89 E CB -0.313 29.181 29.700 -0.343 0.000 0.744 89 E HN 0.598 nan 8.360 nan 0.000 0.451 90 A N 1.279 124.192 122.820 0.154 0.000 1.898 90 A HA -0.155 4.165 4.320 0.000 0.000 0.216 90 A C 2.060 179.806 177.584 0.270 0.000 1.181 90 A CA 1.032 53.183 52.037 0.191 0.000 0.620 90 A CB -0.242 18.927 19.000 0.281 0.000 0.819 90 A HN 0.022 nan 8.150 nan 0.000 0.442 91 R N -0.370 120.336 120.500 0.344 0.000 2.115 91 R HA -0.049 4.291 4.340 0.000 0.000 0.230 91 R C 2.085 178.457 176.300 0.120 0.000 1.111 91 R CA 1.281 57.531 56.100 0.250 0.000 0.976 91 R CB -1.163 29.226 30.300 0.149 0.000 0.870 91 R HN 0.438 nan 8.270 nan 0.000 0.445 92 V N 1.563 121.527 119.914 0.083 0.000 2.307 92 V HA -0.205 3.915 4.120 0.000 0.000 0.245 92 V C 2.516 178.620 176.094 0.017 0.000 1.045 92 V CA 1.457 63.778 62.300 0.035 0.000 1.024 92 V CB -0.461 31.369 31.823 0.013 0.000 0.651 92 V HN 0.194 nan 8.190 nan 0.000 0.449 93 L N -0.079 121.148 121.223 0.007 0.000 2.042 93 L HA -0.243 4.097 4.340 0.000 0.000 0.210 93 L C 2.615 179.470 176.870 -0.026 0.000 1.076 93 L CA 2.193 57.018 54.840 -0.025 0.000 0.749 93 L CB -0.622 41.402 42.059 -0.059 0.000 0.893 93 L HN 0.471 nan 8.230 nan 0.000 0.432 94 E N 0.526 120.729 120.200 0.004 0.000 2.051 94 E HA -0.261 4.089 4.350 0.000 0.000 0.192 94 E C 2.203 178.810 176.600 0.011 0.000 0.991 94 E CA 1.300 57.708 56.400 0.013 0.000 0.799 94 E CB -0.040 29.726 29.700 0.110 0.000 0.748 94 E HN 0.445 nan 8.360 nan 0.000 0.449 95 A N 0.645 123.478 122.820 0.021 0.000 2.019 95 A HA -0.153 4.167 4.320 0.000 0.000 0.219 95 A C 2.100 179.685 177.584 0.000 0.000 1.164 95 A CA 1.550 53.594 52.037 0.010 0.000 0.644 95 A CB -0.468 18.539 19.000 0.013 0.000 0.805 95 A HN 0.343 nan 8.150 nan 0.000 0.449 96 M N -1.545 118.053 119.600 -0.004 0.000 2.562 96 M HA 0.134 4.614 4.480 0.000 0.000 0.257 96 M C 1.345 177.637 176.300 -0.013 0.000 1.099 96 M CA 0.929 56.223 55.300 -0.009 0.000 1.099 96 M CB 0.132 32.724 32.600 -0.013 0.000 1.427 96 M HN 0.626 nan 8.290 nan 0.000 0.489 97 G N 0.777 109.567 108.800 -0.017 0.000 2.132 97 G HA2 -0.189 3.771 3.960 0.000 0.000 0.228 97 G HA3 -0.189 3.771 3.960 0.000 0.000 0.228 97 G C 0.026 174.910 174.900 -0.027 0.000 1.000 97 G CA -0.281 44.807 45.100 -0.020 0.000 0.693 97 G HN 0.282 nan 8.290 nan 0.000 0.515 98 V N 0.879 120.771 119.914 -0.038 0.000 2.788 98 V HA 0.070 4.190 4.120 0.000 0.000 0.307 98 V C 1.487 177.547 176.094 -0.057 0.000 1.069 98 V CA 1.005 63.279 62.300 -0.042 0.000 1.173 98 V CB 0.990 32.778 31.823 -0.059 0.000 0.925 98 V HN 0.402 nan 8.190 nan 0.000 0.492 99 D N 2.235 122.623 120.400 -0.019 0.000 2.289 99 D HA 0.039 4.679 4.640 0.000 0.000 0.207 99 D C -0.268 176.023 176.300 -0.016 0.000 0.966 99 D CA 1.310 55.309 54.000 -0.003 0.000 0.868 99 D CB 0.473 41.306 40.800 0.056 0.000 0.943 99 D HN 0.574 nan 8.370 nan 0.000 0.514 100 Y N -0.186 120.047 120.300 -0.112 0.000 2.436 100 Y HA 0.303 4.853 4.550 0.000 0.000 0.327 100 Y C -0.958 174.817 175.900 -0.209 0.000 1.138 100 Y CA -0.687 57.323 58.100 -0.150 0.000 1.042 100 Y CB 1.588 39.996 38.460 -0.085 0.000 1.302 100 Y HN -0.308 nan 8.280 nan 0.000 0.439 101 I N 3.946 124.325 120.570 -0.319 0.000 2.336 101 I HA 0.210 4.380 4.170 0.000 0.000 0.292 101 I C -0.623 175.434 176.117 -0.099 0.000 0.991 101 I CA -0.568 60.524 61.300 -0.347 0.000 1.227 101 I CB 1.097 38.610 38.000 -0.811 0.000 1.366 101 I HN 0.511 nan 8.210 nan 0.000 0.466 102 D N 6.832 127.232 120.400 -0.001 0.000 2.380 102 D HA 0.022 4.662 4.640 0.000 0.000 0.230 102 D C -0.073 176.274 176.300 0.079 0.000 1.154 102 D CA -0.172 53.855 54.000 0.044 0.000 0.859 102 D CB 0.731 41.514 40.800 -0.029 0.000 1.045 102 D HN 0.466 nan 8.370 nan 0.000 0.495 103 E N 2.912 123.220 120.200 0.180 0.000 1.932 103 E HA 0.112 4.462 4.350 0.000 0.000 0.275 103 E C -0.977 175.675 176.600 0.086 0.000 1.159 103 E CA -0.190 56.312 56.400 0.169 0.000 0.905 103 E CB 0.277 30.105 29.700 0.213 0.000 1.059 103 E HN 0.170 nan 8.360 nan 0.000 0.400 104 S N 3.676 119.400 115.700 0.040 0.000 2.449 104 S HA 0.061 4.531 4.470 0.000 0.000 0.310 104 S C 0.924 175.523 174.600 -0.001 0.000 1.096 104 S CA -0.813 57.390 58.200 0.005 0.000 1.095 104 S CB 1.152 64.342 63.200 -0.018 0.000 1.007 104 S HN 0.645 nan 8.310 nan 0.000 0.474 105 E N 4.494 124.694 120.200 -0.001 0.000 2.472 105 E HA -0.088 4.262 4.350 0.000 0.000 0.200 105 E C 1.547 178.142 176.600 -0.008 0.000 1.046 105 E CA 1.163 57.560 56.400 -0.004 0.000 0.871 105 E CB -0.640 29.065 29.700 0.008 0.000 0.806 105 E HN 0.569 nan 8.360 nan 0.000 0.533 106 V N -1.168 118.739 119.914 -0.012 0.000 3.354 106 V HA 0.197 4.317 4.120 0.000 0.000 0.258 106 V C 1.355 177.445 176.094 -0.007 0.000 1.159 106 V CA -0.118 62.176 62.300 -0.009 0.000 1.125 106 V CB -0.456 31.360 31.823 -0.012 0.000 0.774 106 V HN 0.040 nan 8.190 nan 0.000 0.464 107 L N 1.252 122.470 121.223 -0.008 0.000 2.475 107 L HA 0.299 4.639 4.340 0.000 0.000 0.253 107 L C 0.707 177.576 176.870 -0.002 0.000 1.198 107 L CA -0.152 54.686 54.840 -0.003 0.000 0.814 107 L CB 0.288 42.346 42.059 -0.002 0.000 1.134 107 L HN 0.099 nan 8.230 nan 0.000 0.478 108 T N 2.057 116.614 114.554 0.004 0.000 2.769 108 T HA 0.170 4.520 4.350 0.000 0.000 0.293 108 T C -2.294 172.409 174.700 0.005 0.000 0.931 108 T CA -0.912 61.190 62.100 0.004 0.000 1.139 108 T CB 0.398 69.271 68.868 0.009 0.000 0.881 108 T HN 0.301 nan 8.240 nan 0.000 0.532 109 P HA 0.137 nan 4.420 nan 0.000 0.264 109 P C 0.227 177.521 177.300 -0.011 0.000 1.193 109 P CA -0.079 63.002 63.100 -0.031 0.000 0.763 109 P CB 0.481 32.141 31.700 -0.068 0.000 0.810 110 A N 2.597 125.422 122.820 0.007 0.000 2.081 110 A HA 0.017 4.337 4.320 0.000 0.000 0.214 110 A C 0.719 178.279 177.584 -0.040 0.000 1.158 110 A CA 1.089 53.127 52.037 0.002 0.000 0.724 110 A CB -0.153 18.864 19.000 0.028 0.000 0.826 110 A HN 0.486 nan 8.150 nan 0.000 0.463 111 D N -0.875 119.493 120.400 -0.053 0.000 2.575 111 D HA 0.303 4.943 4.640 0.000 0.000 0.250 111 D C -0.229 176.002 176.300 -0.115 0.000 1.279 111 D CA -0.252 53.718 54.000 -0.050 0.000 0.925 111 D CB 1.260 42.070 40.800 0.017 0.000 1.261 111 D HN 0.223 nan 8.370 nan 0.000 0.567 112 E N 1.417 121.543 120.200 -0.124 0.000 2.489 112 E HA 0.017 4.367 4.350 0.000 0.000 0.193 112 E C 0.770 177.235 176.600 -0.225 0.000 1.057 112 E CA 0.419 56.730 56.400 -0.148 0.000 0.866 112 E CB 0.760 30.396 29.700 -0.105 0.000 0.916 112 E HN 0.461 nan 8.360 nan 0.000 0.500 113 E N -0.504 119.468 120.200 -0.380 0.000 2.399 113 E HA 0.083 4.433 4.350 0.000 0.000 0.205 113 E C -0.268 175.863 176.600 -0.782 0.000 0.906 113 E CA 0.341 56.301 56.400 -0.733 0.000 0.998 113 E CB 0.672 29.546 29.700 -1.377 0.000 1.002 113 E HN 0.050 nan 8.360 nan 0.000 0.501 114 F N 0.975 120.932 119.950 0.011 0.000 2.536 114 F HA 0.368 4.896 4.527 0.000 0.000 0.322 114 F C 0.197 176.014 175.800 0.028 0.000 1.144 114 F CA -1.102 56.926 58.000 0.047 0.000 0.924 114 F CB 1.003 40.014 39.000 0.017 0.000 1.181 114 F HN -0.189 nan 8.300 nan 0.000 0.438 115 H N 1.532 120.675 119.070 0.122 0.000 2.581 115 H HA 0.468 5.024 4.556 0.000 0.000 0.369 115 H C -0.020 175.325 175.328 0.027 0.000 1.351 115 H CA -0.400 55.673 56.048 0.042 0.000 1.434 115 H CB 0.600 30.356 29.762 -0.010 0.000 1.558 115 H HN 0.499 nan 8.280 nan 0.000 0.608 116 L N 0.924 122.194 121.223 0.079 0.000 2.456 116 L HA -0.003 4.337 4.340 0.000 0.000 0.272 116 L C 0.925 177.760 176.870 -0.059 0.000 1.189 116 L CA 0.285 55.112 54.840 -0.022 0.000 0.846 116 L CB 0.124 42.061 42.059 -0.203 0.000 1.111 116 L HN 0.639 nan 8.230 nan 0.000 0.475 117 N N 2.244 120.953 118.700 0.014 0.000 2.739 117 N HA 0.022 4.762 4.740 0.000 0.000 0.266 117 N C 0.644 176.175 175.510 0.035 0.000 1.168 117 N CA -0.276 52.783 53.050 0.015 0.000 1.055 117 N CB 0.362 38.870 38.487 0.035 0.000 1.393 117 N HN 0.530 nan 8.380 nan 0.000 0.514 118 K N 1.225 121.510 120.400 -0.191 0.000 2.211 118 K HA -0.055 4.265 4.320 0.000 0.000 0.203 118 K C 1.302 177.910 176.600 0.013 0.000 1.050 118 K CA 0.631 56.678 56.287 -0.399 0.000 0.945 118 K CB 0.133 32.181 32.500 -0.752 0.000 0.732 118 K HN 0.490 nan 8.250 nan 0.000 0.451 119 N N 1.684 120.400 118.700 0.026 0.000 2.192 119 N HA -0.201 4.539 4.740 0.000 0.000 0.188 119 N C 1.047 176.618 175.510 0.101 0.000 1.013 119 N CA 1.317 54.404 53.050 0.062 0.000 0.863 119 N CB -0.049 38.455 38.487 0.027 0.000 0.990 119 N HN 0.416 nan 8.380 nan 0.000 0.430 120 E N -0.766 119.509 120.200 0.126 0.000 2.502 120 E HA -0.019 4.331 4.350 0.000 0.000 0.194 120 E C -0.250 176.362 176.600 0.019 0.000 1.062 120 E CA 0.062 56.486 56.400 0.039 0.000 0.867 120 E CB 0.122 29.789 29.700 -0.056 0.000 0.888 120 E HN 0.370 nan 8.360 nan 0.000 0.510 121 Y N -0.301 120.039 120.300 0.067 0.000 2.354 121 Y HA 0.102 4.652 4.550 0.000 0.000 0.322 121 Y C 1.761 177.706 175.900 0.076 0.000 1.253 121 Y CA -0.220 57.950 58.100 0.117 0.000 1.272 121 Y CB 1.174 39.816 38.460 0.304 0.000 1.255 121 Y HN -0.235 nan 8.280 nan 0.000 0.500 122 T N 0.175 114.848 114.554 0.198 0.000 2.939 122 T HA -0.030 4.321 4.350 0.000 0.000 0.254 122 T C 0.425 175.158 174.700 0.055 0.000 1.041 122 T CA 0.262 62.419 62.100 0.095 0.000 1.142 122 T CB -0.056 68.838 68.868 0.045 0.000 0.874 122 T HN 0.362 nan 8.240 nan 0.000 0.452 123 V N 5.028 124.969 119.914 0.044 0.000 2.655 123 V HA 0.212 4.332 4.120 0.000 0.000 0.300 123 V C -2.197 173.768 176.094 -0.216 0.000 1.044 123 V CA -1.965 60.255 62.300 -0.133 0.000 1.095 123 V CB 1.004 32.705 31.823 -0.204 0.000 0.952 123 V HN 0.174 nan 8.190 nan 0.000 0.485 124 P HA 0.360 nan 4.420 nan 0.000 0.278 124 P C -1.321 175.564 177.300 -0.691 0.000 1.258 124 P CA -0.250 62.546 63.100 -0.508 0.000 0.811 124 P CB 0.750 31.962 31.700 -0.813 0.000 1.063 125 F N -0.481 119.314 119.950 -0.259 0.000 2.532 125 F HA 0.438 4.965 4.527 0.000 0.000 0.321 125 F C 0.316 176.266 175.800 0.251 0.000 1.089 125 F CA -1.080 56.908 58.000 -0.019 0.000 0.926 125 F CB 2.171 41.127 39.000 -0.075 0.000 1.168 125 F HN 0.007 nan 8.300 nan 0.000 0.459 126 V N 3.183 123.360 119.914 0.439 0.000 2.483 126 V HA 0.639 4.759 4.120 0.000 0.000 0.295 126 V C -0.990 175.204 176.094 0.167 0.000 1.035 126 V CA -0.400 62.054 62.300 0.255 0.000 0.896 126 V CB 1.146 33.042 31.823 0.122 0.000 0.986 126 V HN 0.926 nan 8.190 nan 0.000 0.447 127 C N 4.186 123.548 119.300 0.103 0.000 2.889 127 C HA 0.843 5.303 4.460 0.000 0.000 0.307 127 C C 0.699 175.699 174.990 0.016 0.000 1.251 127 C CA -0.557 58.498 59.018 0.061 0.000 1.593 127 C CB 1.503 29.272 27.740 0.049 0.000 2.104 127 C HN 1.116 nan 8.230 nan 0.000 0.476 128 G N -0.062 108.739 108.800 0.001 0.000 2.476 128 G HA2 0.622 4.582 3.960 0.000 0.000 0.286 128 G HA3 0.622 4.582 3.960 0.000 0.000 0.286 128 G C -0.459 174.422 174.900 -0.032 0.000 1.177 128 G CA -0.055 45.033 45.100 -0.019 0.000 0.870 128 G HN 1.358 nan 8.290 nan 0.000 0.528 129 C N -0.157 119.111 119.300 -0.053 0.000 3.285 129 C HA 0.751 5.211 4.460 0.000 0.000 0.325 129 C C 0.587 175.461 174.990 -0.194 0.000 1.304 129 C CA -1.074 57.887 59.018 -0.095 0.000 1.319 129 C CB 1.594 29.302 27.740 -0.054 0.000 1.640 129 C HN 0.835 nan 8.230 nan 0.000 0.477 130 R N 0.733 121.076 120.500 -0.261 0.000 2.419 130 R HA 0.344 4.684 4.340 0.000 0.000 0.235 130 R C -0.167 176.052 176.300 -0.136 0.000 0.899 130 R CA 0.430 56.265 56.100 -0.442 0.000 1.048 130 R CB 0.397 30.362 30.300 -0.559 0.000 1.182 130 R HN 0.969 nan 8.270 nan 0.000 0.544 131 D N -1.038 119.316 120.400 -0.077 0.000 2.665 131 D HA -0.025 4.615 4.640 0.000 0.000 0.287 131 D C 0.218 176.505 176.300 -0.021 0.000 1.266 131 D CA -0.694 53.292 54.000 -0.024 0.000 0.830 131 D CB 0.965 41.755 40.800 -0.018 0.000 1.356 131 D HN -0.176 nan 8.370 nan 0.000 0.437 132 L N 1.086 122.305 121.223 -0.007 0.000 2.109 132 L HA 0.140 4.480 4.340 0.000 0.000 0.207 132 L C 2.270 179.132 176.870 -0.014 0.000 1.086 132 L CA 2.546 57.382 54.840 -0.007 0.000 0.760 132 L CB -0.896 41.163 42.059 -0.001 0.000 0.910 132 L HN 0.737 nan 8.230 nan 0.000 0.437 133 G N -1.028 107.763 108.800 -0.015 0.000 2.433 133 G HA2 -0.326 3.634 3.960 0.000 0.000 0.216 133 G HA3 -0.326 3.634 3.960 0.000 0.000 0.216 133 G C 1.491 176.371 174.900 -0.033 0.000 1.186 133 G CA 0.780 45.870 45.100 -0.017 0.000 0.779 133 G HN 0.523 nan 8.290 nan 0.000 0.543 134 E N 0.434 120.607 120.200 -0.045 0.000 2.051 134 E HA -0.075 4.275 4.350 0.000 0.000 0.192 134 E C 2.817 179.375 176.600 -0.069 0.000 0.991 134 E CA 1.041 57.400 56.400 -0.069 0.000 0.799 134 E CB -0.271 29.382 29.700 -0.077 0.000 0.748 134 E HN 0.324 nan 8.360 nan 0.000 0.449 135 A N 0.562 123.353 122.820 -0.047 0.000 1.892 135 A HA -0.255 4.065 4.320 0.000 0.000 0.218 135 A C 2.479 180.044 177.584 -0.031 0.000 1.188 135 A CA 2.795 54.812 52.037 -0.032 0.000 0.631 135 A CB -1.418 17.575 19.000 -0.012 0.000 0.822 135 A HN 0.555 nan 8.150 nan 0.000 0.447 136 T N -2.388 112.149 114.554 -0.028 0.000 2.915 136 T HA -0.096 4.254 4.350 0.000 0.000 0.269 136 T C 1.885 176.565 174.700 -0.034 0.000 1.071 136 T CA 1.172 63.257 62.100 -0.025 0.000 1.132 136 T CB -0.346 68.511 68.868 -0.019 0.000 0.878 136 T HN 0.541 nan 8.240 nan 0.000 0.479 137 R N 0.597 121.067 120.500 -0.050 0.000 2.075 137 R HA 0.102 4.442 4.340 0.000 0.000 0.232 137 R C 2.937 179.179 176.300 -0.096 0.000 1.126 137 R CA 0.912 56.971 56.100 -0.068 0.000 0.963 137 R CB -0.181 30.069 30.300 -0.084 0.000 0.858 137 R HN 0.267 nan 8.270 nan 0.000 0.435 138 R N 0.876 121.307 120.500 -0.114 0.000 2.073 138 R HA -0.064 4.276 4.340 0.000 0.000 0.234 138 R C 2.290 178.553 176.300 -0.061 0.000 1.134 138 R CA 1.243 57.272 56.100 -0.118 0.000 0.952 138 R CB -0.699 29.540 30.300 -0.102 0.000 0.850 138 R HN 0.277 nan 8.270 nan 0.000 0.433 139 I N 0.899 121.449 120.570 -0.033 0.000 2.163 139 I HA -0.269 3.901 4.170 0.000 0.000 0.243 139 I C 2.542 178.651 176.117 -0.015 0.000 1.085 139 I CA 1.574 62.868 61.300 -0.010 0.000 1.347 139 I CB -0.501 37.499 38.000 0.000 0.000 1.044 139 I HN 0.093 nan 8.210 nan 0.000 0.408 140 A N 0.252 123.059 122.820 -0.021 0.000 1.972 140 A HA -0.218 4.102 4.320 0.000 0.000 0.219 140 A C 2.122 179.693 177.584 -0.021 0.000 1.169 140 A CA 1.636 53.664 52.037 -0.015 0.000 0.635 140 A CB -0.597 18.395 19.000 -0.012 0.000 0.810 140 A HN 0.491 nan 8.150 nan 0.000 0.446 141 E N -1.774 118.402 120.200 -0.041 0.000 2.478 141 E HA 0.209 4.559 4.350 0.000 0.000 0.198 141 E C 1.108 177.668 176.600 -0.066 0.000 1.046 141 E CA 0.385 56.755 56.400 -0.051 0.000 0.870 141 E CB -0.073 29.582 29.700 -0.074 0.000 0.818 141 E HN 0.755 nan 8.360 nan 0.000 0.527 142 G N 0.459 109.230 108.800 -0.048 0.000 2.183 142 G HA2 -0.183 3.777 3.960 0.000 0.000 0.168 142 G HA3 -0.183 3.777 3.960 0.000 0.000 0.168 142 G C 0.283 175.176 174.900 -0.012 0.000 1.008 142 G CA -0.277 44.805 45.100 -0.030 0.000 0.677 142 G HN 0.408 nan 8.290 nan 0.000 0.498 143 A N 0.337 123.149 122.820 -0.013 0.000 2.511 143 A HA 0.642 4.962 4.320 0.000 0.000 0.242 143 A C 1.319 178.966 177.584 0.106 0.000 1.069 143 A CA 1.326 53.402 52.037 0.065 0.000 0.763 143 A CB 0.445 19.476 19.000 0.051 0.000 1.001 143 A HN 0.937 nan 8.150 nan 0.000 0.498 144 S N 0.854 116.664 115.700 0.184 0.000 2.539 144 S HA 0.327 4.797 4.470 0.000 0.000 0.221 144 S C 0.184 174.909 174.600 0.208 0.000 0.987 144 S CA 0.115 58.428 58.200 0.189 0.000 0.929 144 S CB -0.197 63.122 63.200 0.200 0.000 0.832 144 S HN 0.771 nan 8.310 nan 0.000 0.492 145 M N 1.135 120.851 119.600 0.193 0.000 2.471 145 M HA 0.444 4.924 4.480 0.000 0.000 0.284 145 M C -2.444 173.907 176.300 0.086 0.000 1.203 145 M CA -0.478 54.877 55.300 0.091 0.000 0.915 145 M CB 1.455 34.021 32.600 -0.056 0.000 1.734 145 M HN 0.021 nan 8.290 nan 0.000 0.485 146 L N 2.859 124.125 121.223 0.071 0.000 2.323 146 L HA 0.771 5.111 4.340 0.000 0.000 0.265 146 L C -0.834 176.114 176.870 0.131 0.000 1.012 146 L CA -0.878 54.011 54.840 0.082 0.000 0.820 146 L CB 2.510 44.611 42.059 0.071 0.000 1.334 146 L HN 0.768 nan 8.230 nan 0.000 0.427 147 R N -1.230 119.332 120.500 0.105 0.000 2.774 147 R HA 0.575 4.915 4.340 0.000 0.000 0.272 147 R C -0.874 175.483 176.300 0.095 0.000 1.000 147 R CA -0.803 55.389 56.100 0.153 0.000 0.906 147 R CB 1.357 31.705 30.300 0.079 0.000 1.227 147 R HN 0.581 nan 8.270 nan 0.000 0.468 148 T N -0.641 113.995 114.554 0.138 0.000 2.932 148 T HA 0.110 4.460 4.350 0.000 0.000 0.312 148 T C 0.699 175.477 174.700 0.130 0.000 1.071 148 T CA -0.445 61.751 62.100 0.160 0.000 1.128 148 T CB 0.936 69.936 68.868 0.221 0.000 0.984 148 T HN 0.704 nan 8.240 nan 0.000 0.549 149 K N 2.017 122.500 120.400 0.138 0.000 2.155 149 K HA 0.149 4.469 4.320 0.000 0.000 0.203 149 K C 1.720 178.433 176.600 0.187 0.000 1.052 149 K CA 0.676 57.020 56.287 0.094 0.000 0.948 149 K CB -0.859 31.634 32.500 -0.011 0.000 0.728 149 K HN 1.006 nan 8.250 nan 0.000 0.448 150 G N 2.024 111.046 108.800 0.369 0.000 2.574 150 G HA2 -0.354 3.606 3.960 0.000 0.000 0.282 150 G HA3 -0.354 3.606 3.960 0.000 0.000 0.282 150 G C -0.435 174.531 174.900 0.111 0.000 1.257 150 G CA 0.305 45.483 45.100 0.130 0.000 0.956 150 G HN 0.399 nan 8.290 nan 0.000 0.560 151 E N 0.770 120.997 120.200 0.045 0.000 2.621 151 E HA 0.501 4.851 4.350 0.000 0.000 0.263 151 E C -2.739 173.878 176.600 0.028 0.000 1.033 151 E CA -1.768 54.653 56.400 0.035 0.000 0.778 151 E CB 1.529 31.235 29.700 0.010 0.000 1.426 151 E HN 0.322 nan 8.360 nan 0.000 0.394 152 P HA 0.174 nan 4.420 nan 0.000 0.271 152 P C 0.609 177.920 177.300 0.018 0.000 1.216 152 P CA 0.662 63.775 63.100 0.021 0.000 0.776 152 P CB 0.985 32.694 31.700 0.015 0.000 0.881 153 G N 1.746 110.556 108.800 0.018 0.000 2.168 153 G HA2 -0.298 3.662 3.960 0.000 0.000 0.263 153 G HA3 -0.298 3.662 3.960 0.000 0.000 0.263 153 G C 0.789 175.696 174.900 0.012 0.000 0.977 153 G CA 0.871 45.979 45.100 0.014 0.000 0.659 153 G HN 0.689 nan 8.290 nan 0.000 0.533 154 T N -3.735 110.827 114.554 0.013 0.000 2.978 154 T HA 0.443 4.793 4.350 0.000 0.000 0.248 154 T C 2.481 177.189 174.700 0.012 0.000 1.018 154 T CA 1.614 63.721 62.100 0.011 0.000 1.026 154 T CB 0.341 69.215 68.868 0.009 0.000 1.032 154 T HN 2.082 nan 8.240 nan 0.000 0.485 155 G N 1.995 110.805 108.800 0.017 0.000 2.175 155 G HA2 -0.276 3.684 3.960 0.000 0.000 0.265 155 G HA3 -0.276 3.684 3.960 0.000 0.000 0.265 155 G C 0.003 174.914 174.900 0.019 0.000 0.979 155 G CA 0.211 45.324 45.100 0.022 0.000 0.663 155 G HN 0.778 nan 8.290 nan 0.000 0.533 156 N N 0.240 118.947 118.700 0.011 0.000 2.420 156 N HA 0.398 5.138 4.740 0.000 0.000 0.249 156 N C 1.194 176.700 175.510 -0.006 0.000 1.033 156 N CA -0.724 52.327 53.050 0.002 0.000 0.944 156 N CB 0.806 39.291 38.487 -0.004 0.000 1.113 156 N HN 0.037 nan 8.380 nan 0.000 0.502 157 I N 4.584 125.150 120.570 -0.006 0.000 3.083 157 I HA -0.090 4.080 4.170 0.000 0.000 0.273 157 I C 1.829 177.919 176.117 -0.044 0.000 1.297 157 I CA 0.580 61.871 61.300 -0.015 0.000 1.452 157 I CB -0.161 37.836 38.000 -0.005 0.000 1.078 157 I HN 0.471 nan 8.210 nan 0.000 0.484 158 V N 0.365 120.250 119.914 -0.048 0.000 2.407 158 V HA -0.229 3.891 4.120 0.000 0.000 0.248 158 V C 2.373 178.387 176.094 -0.134 0.000 1.055 158 V CA 1.978 64.237 62.300 -0.068 0.000 1.049 158 V CB -0.305 31.490 31.823 -0.048 0.000 0.662 158 V HN 0.415 nan 8.190 nan 0.000 0.455 159 E N 0.246 120.344 120.200 -0.170 0.000 2.076 159 E HA -0.034 4.316 4.350 0.000 0.000 0.190 159 E C 2.313 178.558 176.600 -0.591 0.000 0.979 159 E CA 1.322 57.492 56.400 -0.382 0.000 0.807 159 E CB -0.751 28.800 29.700 -0.248 0.000 0.761 159 E HN 0.647 nan 8.360 nan 0.000 0.454 160 A N 1.311 123.980 122.820 -0.251 0.000 1.892 160 A HA -0.184 4.136 4.320 0.000 0.000 0.218 160 A C 2.632 180.151 177.584 -0.109 0.000 1.188 160 A CA 1.783 53.749 52.037 -0.118 0.000 0.631 160 A CB -0.872 18.118 19.000 -0.017 0.000 0.822 160 A HN 0.137 nan 8.150 nan 0.000 0.447 161 V N 0.010 119.860 119.914 -0.106 0.000 2.287 161 V HA -0.290 3.830 4.120 0.000 0.000 0.248 161 V C 2.681 178.728 176.094 -0.078 0.000 1.053 161 V CA 2.400 64.657 62.300 -0.071 0.000 1.027 161 V CB -0.800 30.990 31.823 -0.056 0.000 0.646 161 V HN 0.663 nan 8.190 nan 0.000 0.447 162 R N -0.686 119.724 120.500 -0.149 0.000 2.083 162 R HA -0.199 4.141 4.340 0.000 0.000 0.237 162 R C 2.305 178.610 176.300 0.009 0.000 1.137 162 R CA 2.333 58.371 56.100 -0.102 0.000 0.951 162 R CB -0.388 29.821 30.300 -0.152 0.000 0.851 162 R HN 0.718 nan 8.270 nan 0.000 0.434 163 H N -0.937 118.139 119.070 0.009 0.000 2.357 163 H HA -0.116 4.440 4.556 0.000 0.000 0.301 163 H C 2.067 177.402 175.328 0.011 0.000 1.082 163 H CA 1.274 57.328 56.048 0.011 0.000 1.342 163 H CB -0.041 29.730 29.762 0.015 0.000 1.389 163 H HN 0.155 nan 8.280 nan 0.000 0.511 164 M N 1.064 120.734 119.600 0.117 0.000 2.117 164 M HA -0.122 4.358 4.480 0.000 0.000 0.262 164 M C 2.023 178.347 176.300 0.041 0.000 1.065 164 M CA 1.482 56.820 55.300 0.063 0.000 1.114 164 M CB -0.105 32.511 32.600 0.026 0.000 1.361 164 M HN 0.015 nan 8.290 nan 0.000 0.408 165 R N -0.411 120.107 120.500 0.030 0.000 2.081 165 R HA -0.173 4.167 4.340 0.000 0.000 0.235 165 R C 2.269 178.588 176.300 0.032 0.000 1.131 165 R CA 1.566 57.679 56.100 0.021 0.000 0.960 165 R CB -0.509 29.797 30.300 0.011 0.000 0.856 165 R HN 0.254 nan 8.270 nan 0.000 0.436 166 K N 0.743 121.174 120.400 0.051 0.000 1.985 166 K HA -0.085 4.235 4.320 0.000 0.000 0.210 166 K C 1.977 178.600 176.600 0.038 0.000 1.047 166 K CA 1.293 57.609 56.287 0.050 0.000 0.932 166 K CB -0.596 31.949 32.500 0.074 0.000 0.716 166 K HN -0.082 nan 8.250 nan 0.000 0.439 167 V N 1.903 121.844 119.914 0.045 0.000 2.255 167 V HA -0.311 3.809 4.120 0.000 0.000 0.247 167 V C 1.968 178.077 176.094 0.023 0.000 1.051 167 V CA 2.245 64.564 62.300 0.031 0.000 1.018 167 V CB -0.725 31.119 31.823 0.036 0.000 0.641 167 V HN 0.390 nan 8.190 nan 0.000 0.445 168 N N 0.470 119.184 118.700 0.024 0.000 2.120 168 N HA -0.119 4.621 4.740 0.000 0.000 0.188 168 N C 1.864 177.382 175.510 0.014 0.000 1.024 168 N CA 1.704 54.764 53.050 0.016 0.000 0.852 168 N CB -0.637 37.857 38.487 0.011 0.000 1.003 168 N HN 0.502 nan 8.380 nan 0.000 0.424 169 A N 1.135 123.965 122.820 0.016 0.000 1.902 169 A HA -0.175 4.145 4.320 0.000 0.000 0.217 169 A C 2.150 179.742 177.584 0.013 0.000 1.181 169 A CA 1.349 53.395 52.037 0.014 0.000 0.623 169 A CB -0.584 18.425 19.000 0.015 0.000 0.818 169 A HN 0.352 nan 8.150 nan 0.000 0.443 170 Q N -0.633 119.176 119.800 0.014 0.000 2.119 170 Q HA -0.081 4.259 4.340 0.000 0.000 0.201 170 Q C 2.112 178.116 176.000 0.007 0.000 0.972 170 Q CA 1.442 57.252 55.803 0.011 0.000 0.847 170 Q CB -0.276 28.468 28.738 0.011 0.000 0.903 170 Q HN 0.502 nan 8.270 nan 0.000 0.433 171 V N 0.828 120.746 119.914 0.007 0.000 2.307 171 V HA -0.258 3.862 4.120 0.000 0.000 0.245 171 V C 2.184 178.280 176.094 0.004 0.000 1.045 171 V CA 1.723 64.025 62.300 0.004 0.000 1.024 171 V CB -0.475 31.352 31.823 0.006 0.000 0.651 171 V HN 0.295 nan 8.190 nan 0.000 0.449 172 R N 0.006 120.510 120.500 0.007 0.000 2.096 172 R HA -0.242 4.098 4.340 0.000 0.000 0.240 172 R C 2.468 178.771 176.300 0.006 0.000 1.139 172 R CA 2.010 58.114 56.100 0.007 0.000 0.952 172 R CB -0.397 29.908 30.300 0.009 0.000 0.854 172 R HN 0.447 nan 8.270 nan 0.000 0.436 173 K N 0.623 121.027 120.400 0.007 0.000 2.026 173 K HA -0.121 4.199 4.320 0.000 0.000 0.208 173 K C 2.003 178.607 176.600 0.006 0.000 1.048 173 K CA 1.365 57.657 56.287 0.008 0.000 0.929 173 K CB 0.016 32.522 32.500 0.009 0.000 0.713 173 K HN -0.000 nan 8.250 nan 0.000 0.439 174 V N 0.872 120.788 119.914 0.003 0.000 2.332 174 V HA -0.238 3.882 4.120 0.000 0.000 0.248 174 V C 2.297 178.388 176.094 -0.005 0.000 1.055 174 V CA 1.572 63.871 62.300 -0.002 0.000 1.038 174 V CB -0.191 31.626 31.823 -0.010 0.000 0.651 174 V HN 0.172 nan 8.190 nan 0.000 0.450 175 V N -0.014 119.897 119.914 -0.004 0.000 2.515 175 V HA -0.169 3.951 4.120 0.000 0.000 0.250 175 V C 2.429 178.523 176.094 -0.000 0.000 1.058 175 V CA 1.920 64.217 62.300 -0.004 0.000 1.064 175 V CB -0.720 31.102 31.823 -0.002 0.000 0.675 175 V HN 0.570 nan 8.190 nan 0.000 0.461 176 A N -0.108 122.714 122.820 0.003 0.000 2.147 176 A HA 0.280 4.600 4.320 0.000 0.000 0.211 176 A C 1.314 178.902 177.584 0.007 0.000 1.160 176 A CA 0.181 52.222 52.037 0.005 0.000 0.781 176 A CB -0.211 18.793 19.000 0.007 0.000 0.842 176 A HN 0.605 nan 8.150 nan 0.000 0.475 177 M N -0.932 118.673 119.600 0.008 0.000 2.202 177 M HA 0.452 4.932 4.480 0.000 0.000 0.316 177 M C 0.339 176.647 176.300 0.014 0.000 1.138 177 M CA -0.179 55.128 55.300 0.012 0.000 1.151 177 M CB 0.404 33.013 32.600 0.015 0.000 1.422 177 M HN 0.055 nan 8.290 nan 0.000 0.471 178 S N 0.340 116.050 115.700 0.018 0.000 2.533 178 S HA 0.000 4.470 4.470 0.000 0.000 0.282 178 S C 0.923 175.540 174.600 0.030 0.000 1.304 178 S CA -0.038 58.174 58.200 0.021 0.000 1.063 178 S CB 0.407 63.619 63.200 0.020 0.000 0.881 178 S HN 0.953 nan 8.310 nan 0.000 0.493 179 E N 2.662 122.880 120.200 0.031 0.000 2.118 179 E HA -0.227 4.123 4.350 0.000 0.000 0.195 179 E C 1.087 177.730 176.600 0.072 0.000 0.992 179 E CA 1.817 58.244 56.400 0.045 0.000 0.804 179 E CB -0.150 29.575 29.700 0.041 0.000 0.741 179 E HN 0.933 nan 8.360 nan 0.000 0.458 180 D N -0.042 120.391 120.400 0.056 0.000 2.371 180 D HA -0.151 4.490 4.640 0.000 0.000 0.221 180 D C 0.859 177.192 176.300 0.054 0.000 0.986 180 D CA 0.701 54.734 54.000 0.055 0.000 0.899 180 D CB -0.228 40.592 40.800 0.034 0.000 0.902 180 D HN 0.379 nan 8.370 nan 0.000 0.530 181 E N -0.740 119.493 120.200 0.056 0.000 2.474 181 E HA 0.074 4.424 4.350 0.000 0.000 0.195 181 E C 1.248 177.894 176.600 0.075 0.000 1.039 181 E CA -0.350 56.081 56.400 0.051 0.000 0.881 181 E CB 0.276 29.998 29.700 0.036 0.000 0.970 181 E HN 0.081 nan 8.360 nan 0.000 0.486 182 L N 0.635 121.927 121.223 0.116 0.000 2.156 182 L HA -0.073 4.267 4.340 0.000 0.000 0.208 182 L C 2.173 179.200 176.870 0.261 0.000 1.095 182 L CA 1.401 56.336 54.840 0.158 0.000 0.770 182 L CB -0.370 41.781 42.059 0.153 0.000 0.914 182 L HN 0.237 nan 8.230 nan 0.000 0.439 183 M N -1.106 118.649 119.600 0.258 0.000 2.132 183 M HA -0.156 4.325 4.480 0.000 0.000 0.263 183 M C 2.102 178.445 176.300 0.072 0.000 1.065 183 M CA 1.949 57.323 55.300 0.123 0.000 1.122 183 M CB -0.833 31.692 32.600 -0.124 0.000 1.365 183 M HN 0.135 nan 8.290 nan 0.000 0.411 184 T N 0.054 114.638 114.554 0.050 0.000 2.788 184 T HA -0.170 4.180 4.350 0.000 0.000 0.268 184 T C 1.634 176.361 174.700 0.045 0.000 1.044 184 T CA 1.761 63.882 62.100 0.034 0.000 1.139 184 T CB -0.314 68.569 68.868 0.024 0.000 0.867 184 T HN 0.515 nan 8.240 nan 0.000 0.454 185 E N 1.481 121.717 120.200 0.060 0.000 2.077 185 E HA -0.048 4.302 4.350 0.000 0.000 0.193 185 E C 2.223 178.857 176.600 0.058 0.000 0.989 185 E CA 1.389 57.820 56.400 0.051 0.000 0.800 185 E CB -0.537 29.192 29.700 0.048 0.000 0.746 185 E HN 0.428 nan 8.360 nan 0.000 0.452 186 A N 0.873 123.750 122.820 0.095 0.000 1.902 186 A HA -0.204 4.116 4.320 0.000 0.000 0.217 186 A C 2.197 179.823 177.584 0.070 0.000 1.181 186 A CA 1.821 53.920 52.037 0.103 0.000 0.623 186 A CB -0.588 18.543 19.000 0.219 0.000 0.818 186 A HN 0.242 nan 8.150 nan 0.000 0.443 187 K N -0.512 119.923 120.400 0.058 0.000 2.057 187 K HA -0.220 4.100 4.320 0.000 0.000 0.207 187 K C 2.040 178.655 176.600 0.024 0.000 1.049 187 K CA 1.603 57.909 56.287 0.033 0.000 0.931 187 K CB -0.228 32.283 32.500 0.019 0.000 0.714 187 K HN 0.448 nan 8.250 nan 0.000 0.440 188 N N 0.995 119.710 118.700 0.025 0.000 2.069 188 N HA -0.147 4.593 4.740 0.000 0.000 0.191 188 N C 1.697 177.217 175.510 0.016 0.000 1.031 188 N CA 1.349 54.410 53.050 0.018 0.000 0.852 188 N CB -0.165 38.333 38.487 0.019 0.000 1.018 188 N HN 0.174 nan 8.380 nan 0.000 0.423 189 L N -1.085 120.149 121.223 0.019 0.000 2.291 189 L HA 0.123 4.463 4.340 0.000 0.000 0.214 189 L C 1.197 178.072 176.870 0.008 0.000 1.120 189 L CA 0.610 55.457 54.840 0.012 0.000 0.799 189 L CB -0.576 41.491 42.059 0.013 0.000 0.925 189 L HN 0.397 nan 8.230 nan 0.000 0.446 190 G N 0.497 109.306 108.800 0.014 0.000 2.198 190 G HA2 -0.223 3.737 3.960 0.000 0.000 0.257 190 G HA3 -0.223 3.737 3.960 0.000 0.000 0.257 190 G C 0.168 175.075 174.900 0.012 0.000 1.042 190 G CA 0.137 45.244 45.100 0.012 0.000 0.791 190 G HN 0.517 nan 8.290 nan 0.000 0.502 191 A N 0.159 122.994 122.820 0.024 0.000 2.301 191 A HA 0.822 5.143 4.320 0.000 0.000 0.312 191 A C -1.743 175.868 177.584 0.044 0.000 1.182 191 A CA -1.579 50.471 52.037 0.021 0.000 0.826 191 A CB 0.950 19.959 19.000 0.014 0.000 1.134 191 A HN 0.144 nan 8.150 nan 0.000 0.501 192 P HA -0.030 nan 4.420 nan 0.000 0.263 192 P C 0.179 177.522 177.300 0.073 0.000 1.195 192 P CA 0.338 63.471 63.100 0.056 0.000 0.762 192 P CB 0.167 31.883 31.700 0.028 0.000 0.799 193 Y N 4.583 124.882 120.300 -0.001 0.000 2.114 193 Y HA -0.263 4.287 4.550 0.000 0.000 0.284 193 Y C 1.958 177.859 175.900 0.002 0.000 1.143 193 Y CA 1.852 59.953 58.100 0.001 0.000 1.135 193 Y CB -0.183 38.278 38.460 0.001 0.000 0.980 193 Y HN 0.319 nan 8.280 nan 0.000 0.499 194 E N -0.077 120.112 120.200 -0.019 0.000 2.118 194 E HA -0.194 4.156 4.350 0.000 0.000 0.195 194 E C 2.203 178.718 176.600 -0.142 0.000 0.992 194 E CA 0.952 57.288 56.400 -0.106 0.000 0.804 194 E CB -0.591 29.115 29.700 0.009 0.000 0.741 194 E HN 0.396 nan 8.360 nan 0.000 0.458 195 L N 0.461 121.630 121.223 -0.090 0.000 2.017 195 L HA -0.151 4.189 4.340 0.000 0.000 0.208 195 L C 2.396 179.202 176.870 -0.106 0.000 1.073 195 L CA 1.175 55.971 54.840 -0.073 0.000 0.745 195 L CB -1.012 41.024 42.059 -0.038 0.000 0.894 195 L HN 0.136 nan 8.230 nan 0.000 0.432 196 L N -1.360 119.775 121.223 -0.147 0.000 2.056 196 L HA -0.178 4.162 4.340 0.000 0.000 0.207 196 L C 2.333 179.079 176.870 -0.206 0.000 1.078 196 L CA 1.335 56.083 54.840 -0.152 0.000 0.749 196 L CB -0.702 41.272 42.059 -0.143 0.000 0.901 196 L HN 0.248 nan 8.230 nan 0.000 0.433 197 L N -0.788 120.217 121.223 -0.365 0.000 2.042 197 L HA -0.247 4.093 4.340 0.000 0.000 0.210 197 L C 2.465 179.239 176.870 -0.160 0.000 1.076 197 L CA 1.872 56.522 54.840 -0.317 0.000 0.749 197 L CB -0.741 41.031 42.059 -0.478 0.000 0.893 197 L HN 0.400 nan 8.230 nan 0.000 0.432 198 Q N -0.438 119.283 119.800 -0.133 0.000 2.167 198 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 198 Q C 2.100 178.068 176.000 -0.053 0.000 0.970 198 Q CA 1.742 57.501 55.803 -0.073 0.000 0.855 198 Q CB -0.303 28.402 28.738 -0.054 0.000 0.911 198 Q HN 0.664 nan 8.270 nan 0.000 0.438 199 I N 0.155 120.689 120.570 -0.059 0.000 2.179 199 I HA -0.314 3.857 4.170 0.000 0.000 0.242 199 I C 2.333 178.430 176.117 -0.034 0.000 1.088 199 I CA 1.488 62.765 61.300 -0.038 0.000 1.357 199 I CB -0.289 37.690 38.000 -0.036 0.000 1.051 199 I HN 0.221 nan 8.210 nan 0.000 0.409 200 K N 1.377 121.749 120.400 -0.047 0.000 2.032 200 K HA -0.228 4.092 4.320 0.000 0.000 0.209 200 K C 2.121 178.706 176.600 -0.025 0.000 1.048 200 K CA 1.612 57.878 56.287 -0.034 0.000 0.927 200 K CB -0.002 32.473 32.500 -0.042 0.000 0.712 200 K HN 0.161 nan 8.250 nan 0.000 0.441 201 K N 0.281 120.663 120.400 -0.031 0.000 2.032 201 K HA -0.145 4.175 4.320 0.000 0.000 0.209 201 K C 1.775 178.368 176.600 -0.012 0.000 1.048 201 K CA 1.824 58.099 56.287 -0.020 0.000 0.927 201 K CB -0.117 32.370 32.500 -0.022 0.000 0.712 201 K HN 0.242 nan 8.250 nan 0.000 0.441 202 D N -0.848 119.544 120.400 -0.013 0.000 2.224 202 D HA -0.033 4.607 4.640 0.000 0.000 0.205 202 D C 1.144 177.442 176.300 -0.002 0.000 0.965 202 D CA 1.233 55.229 54.000 -0.006 0.000 0.852 202 D CB 0.054 40.851 40.800 -0.005 0.000 0.947 202 D HN 0.450 nan 8.370 nan 0.000 0.494 203 G N 1.009 109.806 108.800 -0.005 0.000 2.143 203 G HA2 -0.302 3.658 3.960 0.000 0.000 0.248 203 G HA3 -0.302 3.658 3.960 0.000 0.000 0.248 203 G C 0.165 175.066 174.900 0.001 0.000 0.991 203 G CA 0.790 45.889 45.100 -0.001 0.000 0.689 203 G HN 0.569 nan 8.290 nan 0.000 0.522 204 K N -1.498 118.902 120.400 0.000 0.000 2.642 204 K HA 0.640 4.960 4.320 0.000 0.000 0.290 204 K C -0.309 176.294 176.600 0.004 0.000 1.006 204 K CA -1.390 54.900 56.287 0.005 0.000 0.869 204 K CB 0.752 33.258 32.500 0.010 0.000 1.499 204 K HN 0.119 nan 8.250 nan 0.000 0.403 205 L N 2.064 123.293 121.223 0.010 0.000 2.483 205 L HA 0.102 4.442 4.340 0.000 0.000 0.276 205 L C -1.156 175.724 176.870 0.017 0.000 1.213 205 L CA -1.244 53.603 54.840 0.013 0.000 0.843 205 L CB 0.573 42.645 42.059 0.023 0.000 1.107 205 L HN 0.694 nan 8.230 nan 0.000 0.487 206 P HA -0.007 nan 4.420 nan 0.000 0.240 206 P C -0.180 177.140 177.300 0.034 0.000 1.190 206 P CA 0.554 63.666 63.100 0.021 0.000 0.781 206 P CB 0.265 31.974 31.700 0.014 0.000 0.931 207 V N -3.719 116.219 119.914 0.041 0.000 3.001 207 V HA 0.491 4.611 4.120 0.000 0.000 0.314 207 V C 0.129 176.261 176.094 0.065 0.000 1.099 207 V CA -1.366 60.967 62.300 0.056 0.000 0.989 207 V CB 1.806 33.667 31.823 0.063 0.000 1.040 207 V HN -0.317 nan 8.190 nan 0.000 0.434 208 V N 2.732 122.691 119.914 0.075 0.000 2.788 208 V HA 0.163 4.283 4.120 0.000 0.000 0.307 208 V C 0.290 176.470 176.094 0.143 0.000 1.069 208 V CA 0.627 62.995 62.300 0.113 0.000 1.173 208 V CB 0.636 32.522 31.823 0.106 0.000 0.925 208 V HN 1.062 nan 8.190 nan 0.000 0.492 209 N N 3.615 122.439 118.700 0.206 0.000 2.504 209 N HA 0.410 5.150 4.740 0.000 0.000 0.280 209 N C -1.245 174.470 175.510 0.343 0.000 1.052 209 N CA -0.422 52.760 53.050 0.221 0.000 0.887 209 N CB 0.749 39.309 38.487 0.122 0.000 1.323 209 N HN 0.307 nan 8.380 nan 0.000 0.509 210 F N 1.296 121.299 119.950 0.088 0.000 2.377 210 F HA 0.674 5.201 4.527 0.000 0.000 0.328 210 F C 1.061 176.949 175.800 0.147 0.000 1.094 210 F CA -1.159 56.906 58.000 0.108 0.000 1.093 210 F CB 1.185 40.295 39.000 0.185 0.000 1.214 210 F HN 0.441 nan 8.300 nan 0.000 0.518 211 A N 1.523 124.463 122.820 0.201 0.000 2.354 211 A HA 0.800 5.120 4.320 0.000 0.000 0.269 211 A C -0.649 177.108 177.584 0.288 0.000 1.109 211 A CA 0.189 52.325 52.037 0.164 0.000 0.800 211 A CB 0.084 19.104 19.000 0.033 0.000 1.045 211 A HN 1.102 nan 8.150 nan 0.000 0.489 212 A N 0.494 123.439 122.820 0.209 0.000 2.594 212 A HA 0.730 5.050 4.320 0.000 0.000 0.296 212 A C 0.280 177.925 177.584 0.102 0.000 1.061 212 A CA 0.166 52.316 52.037 0.187 0.000 0.689 212 A CB 0.493 19.547 19.000 0.089 0.000 1.280 212 A HN 2.763 nan 8.150 nan 0.000 0.406 213 G N -0.333 108.517 108.800 0.083 0.000 2.470 213 G HA2 0.418 4.378 3.960 0.000 0.000 0.286 213 G HA3 0.418 4.378 3.960 0.000 0.000 0.286 213 G C 1.117 176.043 174.900 0.043 0.000 1.115 213 G CA 1.143 46.276 45.100 0.054 0.000 1.122 213 G HN 2.852 nan 8.290 nan 0.000 0.522 214 G N -2.106 106.723 108.800 0.048 0.000 3.784 214 G HA2 0.259 4.219 3.960 0.000 0.000 0.220 214 G HA3 0.259 4.219 3.960 0.000 0.000 0.220 214 G C 0.144 175.069 174.900 0.043 0.000 0.895 214 G CA 0.334 45.455 45.100 0.033 0.000 0.939 214 G HN 1.420 nan 8.290 nan 0.000 0.708 215 V N 2.075 122.026 119.914 0.061 0.000 2.415 215 V HA 0.515 4.635 4.120 0.000 0.000 0.267 215 V C 1.246 177.395 176.094 0.091 0.000 1.042 215 V CA 1.131 63.472 62.300 0.068 0.000 1.000 215 V CB 0.855 32.723 31.823 0.075 0.000 1.015 215 V HN 0.602 nan 8.190 nan 0.000 0.478 216 A N 4.273 127.150 122.820 0.096 0.000 2.211 216 A HA 0.370 4.690 4.320 0.000 0.000 0.208 216 A C 1.022 178.748 177.584 0.237 0.000 1.250 216 A CA 0.721 52.844 52.037 0.144 0.000 0.935 216 A CB 0.416 19.473 19.000 0.094 0.000 0.982 216 A HN 0.745 nan 8.150 nan 0.000 0.490 217 T N -4.967 109.665 114.554 0.130 0.000 2.916 217 T HA 0.554 4.904 4.350 0.000 0.000 0.292 217 T C -2.586 172.100 174.700 -0.024 0.000 1.064 217 T CA -1.638 60.492 62.100 0.050 0.000 1.011 217 T CB 1.822 70.706 68.868 0.027 0.000 1.152 217 T HN -0.160 nan 8.240 nan 0.000 0.510 218 P HA -0.012 nan 4.420 nan 0.000 0.216 218 P C 1.689 178.980 177.300 -0.015 0.000 1.150 218 P CA 1.616 64.666 63.100 -0.084 0.000 0.837 218 P CB -0.292 31.331 31.700 -0.127 0.000 0.786 219 A N 0.019 122.838 122.820 -0.003 0.000 1.908 219 A HA -0.246 4.074 4.320 0.000 0.000 0.218 219 A C 2.000 179.601 177.584 0.028 0.000 1.181 219 A CA 2.169 54.224 52.037 0.029 0.000 0.627 219 A CB -1.464 17.550 19.000 0.023 0.000 0.818 219 A HN 0.103 nan 8.150 nan 0.000 0.445 220 D N 0.135 120.546 120.400 0.018 0.000 2.104 220 D HA -0.098 4.542 4.640 0.000 0.000 0.194 220 D C 2.276 178.579 176.300 0.006 0.000 0.994 220 D CA 1.657 55.667 54.000 0.016 0.000 0.830 220 D CB -0.560 40.256 40.800 0.026 0.000 0.959 220 D HN 0.431 nan 8.370 nan 0.000 0.452 221 A N 1.120 123.943 122.820 0.005 0.000 1.883 221 A HA -0.097 4.223 4.320 0.000 0.000 0.217 221 A C 2.337 179.902 177.584 -0.032 0.000 1.186 221 A CA 2.553 54.579 52.037 -0.018 0.000 0.624 221 A CB -0.819 18.172 19.000 -0.015 0.000 0.822 221 A HN 0.252 nan 8.150 nan 0.000 0.444 222 A N -0.679 122.156 122.820 0.024 0.000 1.933 222 A HA -0.009 4.311 4.320 0.000 0.000 0.218 222 A C 2.122 179.736 177.584 0.050 0.000 1.175 222 A CA 1.686 53.778 52.037 0.091 0.000 0.628 222 A CB -0.615 18.490 19.000 0.175 0.000 0.814 222 A HN 0.716 nan 8.150 nan 0.000 0.444 223 L N -0.910 120.334 121.223 0.035 0.000 2.012 223 L HA -0.181 4.159 4.340 0.000 0.000 0.210 223 L C 2.271 179.111 176.870 -0.050 0.000 1.073 223 L CA 2.123 56.971 54.840 0.014 0.000 0.748 223 L CB -0.476 41.589 42.059 0.009 0.000 0.891 223 L HN 0.290 nan 8.230 nan 0.000 0.431 224 M N -1.412 118.140 119.600 -0.080 0.000 2.229 224 M HA -0.139 4.341 4.480 0.000 0.000 0.264 224 M C 2.107 178.274 176.300 -0.221 0.000 1.063 224 M CA 1.424 56.655 55.300 -0.115 0.000 1.114 224 M CB -1.062 31.482 32.600 -0.093 0.000 1.387 224 M HN 0.299 nan 8.290 nan 0.000 0.420 225 M N -0.559 118.826 119.600 -0.358 0.000 2.156 225 M HA -0.135 4.345 4.480 0.000 0.000 0.264 225 M C 2.118 177.966 176.300 -0.753 0.000 1.067 225 M CA 1.412 56.277 55.300 -0.725 0.000 1.131 225 M CB -1.491 30.392 32.600 -1.194 0.000 1.368 225 M HN 0.253 nan 8.290 nan 0.000 0.416 226 Q N 1.057 120.608 119.800 -0.416 0.000 2.170 226 Q HA -0.047 4.293 4.340 0.000 0.000 0.203 226 Q C 1.680 177.642 176.000 -0.064 0.000 0.976 226 Q CA 1.408 57.173 55.803 -0.063 0.000 0.858 226 Q CB -0.440 28.379 28.738 0.136 0.000 0.907 226 Q HN 0.565 nan 8.270 nan 0.000 0.433 227 L N -1.300 119.864 121.223 -0.098 0.000 2.599 227 L HA 0.199 4.539 4.340 0.000 0.000 0.230 227 L C 1.079 177.905 176.870 -0.073 0.000 1.141 227 L CA 0.519 55.322 54.840 -0.061 0.000 0.877 227 L CB -0.203 41.828 42.059 -0.047 0.000 1.009 227 L HN 0.540 nan 8.230 nan 0.000 0.447 228 G N -0.455 108.269 108.800 -0.127 0.000 2.163 228 G HA2 -0.216 3.744 3.960 0.000 0.000 0.213 228 G HA3 -0.216 3.744 3.960 0.000 0.000 0.213 228 G C 0.412 175.238 174.900 -0.123 0.000 0.991 228 G CA -0.147 44.890 45.100 -0.106 0.000 0.653 228 G HN 0.455 nan 8.290 nan 0.000 0.518 229 A N 0.191 122.908 122.820 -0.171 0.000 2.483 229 A HA 0.496 4.816 4.320 0.000 0.000 0.238 229 A C 1.064 178.495 177.584 -0.256 0.000 1.070 229 A CA 0.880 52.809 52.037 -0.180 0.000 0.770 229 A CB 0.288 19.162 19.000 -0.210 0.000 1.008 229 A HN 0.186 nan 8.150 nan 0.000 0.497 230 D N 0.431 120.685 120.400 -0.243 0.000 2.340 230 D HA 0.331 4.971 4.640 0.000 0.000 0.220 230 D C 0.779 176.629 176.300 -0.750 0.000 1.039 230 D CA 1.590 55.422 54.000 -0.281 0.000 0.866 230 D CB 0.382 41.188 40.800 0.010 0.000 0.913 230 D HN 0.893 nan 8.370 nan 0.000 0.523 231 G N -0.892 107.218 108.800 -1.150 0.000 2.321 231 G HA2 0.304 4.264 3.960 0.000 0.000 0.298 231 G HA3 0.304 4.264 3.960 0.000 0.000 0.298 231 G C -1.947 172.222 174.900 -1.219 0.000 1.385 231 G CA -0.680 43.376 45.100 -1.740 0.000 0.856 231 G HN -0.049 nan 8.290 nan 0.000 0.584 232 V N 0.210 119.712 119.914 -0.686 0.000 2.686 232 V HA 0.637 4.757 4.120 0.000 0.000 0.306 232 V C -0.982 175.119 176.094 0.011 0.000 1.065 232 V CA -0.652 61.547 62.300 -0.168 0.000 0.894 232 V CB 1.672 33.421 31.823 -0.123 0.000 1.004 232 V HN 0.625 nan 8.190 nan 0.000 0.424 233 F N 3.666 123.725 119.950 0.181 0.000 2.394 233 F HA 0.703 5.230 4.527 0.000 0.000 0.340 233 F C 0.207 176.061 175.800 0.090 0.000 1.105 233 F CA -0.376 57.712 58.000 0.146 0.000 1.124 233 F CB 1.759 40.836 39.000 0.128 0.000 1.145 233 F HN 0.158 nan 8.300 nan 0.000 0.505 234 V N 2.006 122.075 119.914 0.258 0.000 2.876 234 V HA 0.719 4.839 4.120 0.000 0.000 0.312 234 V C 0.267 176.456 176.094 0.158 0.000 1.085 234 V CA -0.977 61.426 62.300 0.171 0.000 0.945 234 V CB 1.775 33.672 31.823 0.125 0.000 1.017 234 V HN 0.892 nan 8.190 nan 0.000 0.428 235 G N 0.785 109.653 108.800 0.113 0.000 2.557 235 G HA2 0.394 4.354 3.960 0.000 0.000 0.292 235 G HA3 0.394 4.354 3.960 0.000 0.000 0.292 235 G C 0.943 175.898 174.900 0.092 0.000 1.237 235 G CA 0.118 45.277 45.100 0.098 0.000 0.978 235 G HN 0.668 nan 8.290 nan 0.000 0.498 236 S N -0.320 115.448 115.700 0.114 0.000 2.440 236 S HA -0.125 4.345 4.470 0.000 0.000 0.238 236 S C 2.533 177.194 174.600 0.102 0.000 1.010 236 S CA 1.319 59.626 58.200 0.178 0.000 0.972 236 S CB -0.453 62.819 63.200 0.120 0.000 0.774 236 S HN 0.842 nan 8.310 nan 0.000 0.501 237 G N 1.954 110.746 108.800 -0.013 0.000 2.503 237 G HA2 -0.242 3.718 3.960 0.000 0.000 0.221 237 G HA3 -0.242 3.718 3.960 0.000 0.000 0.221 237 G C 1.268 175.981 174.900 -0.311 0.000 1.131 237 G CA 0.817 45.843 45.100 -0.123 0.000 0.756 237 G HN 0.519 nan 8.290 nan 0.000 0.572 238 I N -0.243 120.084 120.570 -0.405 0.000 2.143 238 I HA -0.268 3.902 4.170 0.000 0.000 0.245 238 I C 2.173 177.902 176.117 -0.648 0.000 1.068 238 I CA 1.389 62.270 61.300 -0.698 0.000 1.326 238 I CB -0.226 37.383 38.000 -0.652 0.000 1.028 238 I HN 0.164 nan 8.210 nan 0.000 0.412 239 F N 0.300 120.167 119.950 -0.138 0.000 2.789 239 F HA 0.017 4.544 4.527 0.000 0.000 0.300 239 F C 2.073 177.822 175.800 -0.085 0.000 1.132 239 F CA 0.451 58.401 58.000 -0.083 0.000 1.404 239 F CB -0.363 38.612 39.000 -0.042 0.000 1.114 239 F HN -0.128 nan 8.300 nan 0.000 0.584 240 K N 0.244 120.638 120.400 -0.010 0.000 2.418 240 K HA 0.005 4.325 4.320 0.000 0.000 0.195 240 K C 1.245 177.802 176.600 -0.072 0.000 1.035 240 K CA 0.368 56.636 56.287 -0.031 0.000 1.003 240 K CB 0.014 32.485 32.500 -0.049 0.000 0.793 240 K HN 0.225 nan 8.250 nan 0.000 0.494 241 S N 0.433 116.041 115.700 -0.154 0.000 2.608 241 S HA 0.024 4.494 4.470 0.000 0.000 0.261 241 S C 0.535 175.117 174.600 -0.030 0.000 1.314 241 S CA -0.498 57.622 58.200 -0.134 0.000 0.992 241 S CB 1.034 64.073 63.200 -0.269 0.000 0.935 241 S HN -0.006 nan 8.310 nan 0.000 0.564 242 D N 0.487 120.895 120.400 0.013 0.000 2.219 242 D HA 0.064 4.704 4.640 0.000 0.000 0.205 242 D C 0.252 176.576 176.300 0.041 0.000 0.970 242 D CA 1.237 55.255 54.000 0.030 0.000 0.851 242 D CB -0.142 40.681 40.800 0.038 0.000 0.943 242 D HN 0.543 nan 8.370 nan 0.000 0.488 243 N N -0.878 117.856 118.700 0.056 0.000 2.707 243 N HA 0.145 4.885 4.740 0.000 0.000 0.249 243 N C -2.326 173.225 175.510 0.069 0.000 1.299 243 N CA -1.649 51.438 53.050 0.062 0.000 0.769 243 N CB 1.379 39.904 38.487 0.063 0.000 1.236 243 N HN -0.248 nan 8.380 nan 0.000 0.524 244 P HA -0.116 nan 4.420 nan 0.000 0.216 244 P C 1.095 178.383 177.300 -0.019 0.000 1.153 244 P CA 1.405 64.466 63.100 -0.066 0.000 0.858 244 P CB 0.336 32.018 31.700 -0.030 0.000 0.789 245 A N -0.253 122.594 122.820 0.044 0.000 1.908 245 A HA -0.247 4.073 4.320 0.000 0.000 0.218 245 A C 2.309 179.922 177.584 0.047 0.000 1.181 245 A CA 2.125 54.194 52.037 0.052 0.000 0.627 245 A CB -1.193 17.844 19.000 0.063 0.000 0.818 245 A HN 0.161 nan 8.150 nan 0.000 0.445 246 K N -1.734 118.700 120.400 0.057 0.000 2.062 246 K HA -0.076 4.244 4.320 0.000 0.000 0.205 246 K C 1.800 178.424 176.600 0.040 0.000 1.051 246 K CA 1.335 57.647 56.287 0.041 0.000 0.941 246 K CB -0.313 32.211 32.500 0.040 0.000 0.719 246 K HN 0.399 nan 8.250 nan 0.000 0.440 247 F N 1.083 120.996 119.950 -0.061 0.000 2.075 247 F HA -0.188 4.339 4.527 0.000 0.000 0.297 247 F C 2.116 177.862 175.800 -0.090 0.000 1.113 247 F CA 1.605 59.559 58.000 -0.076 0.000 1.218 247 F CB -0.334 38.604 39.000 -0.104 0.000 0.984 247 F HN 0.129 nan 8.300 nan 0.000 0.472 248 A N 0.195 123.119 122.820 0.173 0.000 1.892 248 A HA -0.293 4.028 4.320 0.000 0.000 0.218 248 A C 2.166 179.764 177.584 0.023 0.000 1.188 248 A CA 2.261 54.334 52.037 0.060 0.000 0.631 248 A CB -0.834 18.150 19.000 -0.027 0.000 0.822 248 A HN 0.463 nan 8.150 nan 0.000 0.447 249 K N -0.529 119.877 120.400 0.011 0.000 2.063 249 K HA -0.098 4.222 4.320 0.000 0.000 0.208 249 K C 2.326 178.906 176.600 -0.033 0.000 1.048 249 K CA 1.238 57.522 56.287 -0.005 0.000 0.928 249 K CB -0.360 32.140 32.500 -0.000 0.000 0.713 249 K HN 0.473 nan 8.250 nan 0.000 0.442 250 A N 1.456 124.227 122.820 -0.082 0.000 1.877 250 A HA -0.174 4.146 4.320 0.000 0.000 0.216 250 A C 2.038 179.550 177.584 -0.119 0.000 1.186 250 A CA 1.359 53.316 52.037 -0.133 0.000 0.620 250 A CB -0.515 18.325 19.000 -0.267 0.000 0.822 250 A HN 0.123 nan 8.150 nan 0.000 0.443 251 I N -0.071 120.428 120.570 -0.118 0.000 2.226 251 I HA -0.180 3.990 4.170 0.000 0.000 0.245 251 I C 2.522 178.621 176.117 -0.030 0.000 1.100 251 I CA 1.155 62.419 61.300 -0.059 0.000 1.374 251 I CB -1.461 36.547 38.000 0.013 0.000 1.057 251 I HN 0.134 nan 8.210 nan 0.000 0.413 252 V N 1.003 120.904 119.914 -0.021 0.000 2.295 252 V HA -0.261 3.859 4.120 0.000 0.000 0.246 252 V C 2.490 178.571 176.094 -0.022 0.000 1.049 252 V CA 1.769 64.056 62.300 -0.021 0.000 1.024 252 V CB -0.619 31.198 31.823 -0.010 0.000 0.648 252 V HN 0.433 nan 8.190 nan 0.000 0.447 253 E N 0.091 120.289 120.200 -0.003 0.000 2.072 253 E HA -0.168 4.182 4.350 0.000 0.000 0.191 253 E C 2.317 178.949 176.600 0.053 0.000 0.985 253 E CA 1.238 57.665 56.400 0.044 0.000 0.801 253 E CB -0.326 29.408 29.700 0.056 0.000 0.750 253 E HN 0.600 nan 8.360 nan 0.000 0.452 254 A N 0.903 123.736 122.820 0.022 0.000 1.933 254 A HA -0.161 4.159 4.320 0.000 0.000 0.218 254 A C 2.351 179.973 177.584 0.064 0.000 1.175 254 A CA 1.759 53.821 52.037 0.041 0.000 0.628 254 A CB -0.758 18.248 19.000 0.011 0.000 0.814 254 A HN 0.164 nan 8.150 nan 0.000 0.444 255 T N -0.196 114.367 114.554 0.016 0.000 2.777 255 T HA -0.110 4.240 4.350 0.000 0.000 0.266 255 T C 2.030 176.758 174.700 0.048 0.000 1.040 255 T CA 1.917 64.016 62.100 -0.001 0.000 1.141 255 T CB -0.531 68.293 68.868 -0.074 0.000 0.868 255 T HN 0.559 nan 8.240 nan 0.000 0.444 256 T N 1.027 115.546 114.554 -0.058 0.000 2.674 256 T HA -0.097 4.253 4.350 0.000 0.000 0.265 256 T C 0.928 175.448 174.700 -0.300 0.000 1.039 256 T CA 1.016 62.981 62.100 -0.225 0.000 1.150 256 T CB -0.238 68.360 68.868 -0.451 0.000 0.864 256 T HN 0.427 nan 8.240 nan 0.000 0.427 257 H N 1.190 120.247 119.070 -0.022 0.000 2.452 257 H HA 0.230 4.787 4.556 0.000 0.000 0.240 257 H C 0.636 175.857 175.328 -0.178 0.000 1.498 257 H CA -0.795 55.164 56.048 -0.149 0.000 1.142 257 H CB -0.720 28.965 29.762 -0.130 0.000 1.599 257 H HN 0.508 nan 8.280 nan 0.000 0.527 258 F N 0.125 120.044 119.950 -0.051 0.000 2.699 258 F HA 0.016 4.543 4.527 0.000 0.000 0.298 258 F C 1.528 177.261 175.800 -0.112 0.000 1.154 258 F CA 0.612 58.579 58.000 -0.056 0.000 1.457 258 F CB -0.168 38.804 39.000 -0.047 0.000 1.106 258 F HN 0.052 nan 8.300 nan 0.000 0.585 259 T N -3.924 110.311 114.554 -0.532 0.000 3.129 259 T HA 0.122 4.472 4.350 0.000 0.000 0.267 259 T C 0.076 174.162 174.700 -1.024 0.000 1.018 259 T CA -0.310 61.349 62.100 -0.735 0.000 0.903 259 T CB -0.399 68.136 68.868 -0.556 0.000 1.067 259 T HN 0.178 nan 8.240 nan 0.000 0.549 260 D N 0.969 120.994 120.400 -0.624 0.000 2.500 260 D HA 0.214 4.854 4.640 0.000 0.000 0.219 260 D C 0.094 176.204 176.300 -0.317 0.000 1.137 260 D CA -0.883 52.849 54.000 -0.445 0.000 0.946 260 D CB 0.144 40.789 40.800 -0.259 0.000 1.022 260 D HN 0.227 nan 8.370 nan 0.000 0.518 261 Y N 1.971 122.250 120.300 -0.034 0.000 2.314 261 Y HA -0.038 4.512 4.550 0.000 0.000 0.293 261 Y C 2.259 178.141 175.900 -0.029 0.000 1.129 261 Y CA 0.409 58.495 58.100 -0.023 0.000 1.201 261 Y CB -0.048 38.401 38.460 -0.017 0.000 0.999 261 Y HN 0.217 nan 8.280 nan 0.000 0.541 262 K N 0.097 120.540 120.400 0.072 0.000 2.026 262 K HA -0.153 4.167 4.320 0.000 0.000 0.208 262 K C 2.139 178.737 176.600 -0.003 0.000 1.048 262 K CA 0.935 57.238 56.287 0.025 0.000 0.929 262 K CB -0.957 31.539 32.500 -0.006 0.000 0.713 262 K HN 0.291 nan 8.250 nan 0.000 0.439 263 L N 1.673 122.874 121.223 -0.037 0.000 2.012 263 L HA -0.127 4.213 4.340 0.000 0.000 0.210 263 L C 2.149 179.007 176.870 -0.019 0.000 1.073 263 L CA 1.484 56.294 54.840 -0.049 0.000 0.748 263 L CB -0.485 41.517 42.059 -0.095 0.000 0.891 263 L HN 0.081 nan 8.230 nan 0.000 0.431 264 I N -0.488 120.088 120.570 0.009 0.000 2.286 264 I HA -0.278 3.892 4.170 0.000 0.000 0.248 264 I C 2.585 178.713 176.117 0.019 0.000 1.115 264 I CA 1.034 62.351 61.300 0.029 0.000 1.392 264 I CB -0.677 37.377 38.000 0.090 0.000 1.065 264 I HN 0.375 nan 8.210 nan 0.000 0.418 265 A N 0.653 123.491 122.820 0.031 0.000 1.865 265 A HA -0.222 4.098 4.320 0.000 0.000 0.217 265 A C 2.263 179.843 177.584 -0.007 0.000 1.191 265 A CA 1.671 53.717 52.037 0.014 0.000 0.623 265 A CB -0.471 18.541 19.000 0.021 0.000 0.826 265 A HN 0.328 nan 8.150 nan 0.000 0.444 266 E N 0.216 120.409 120.200 -0.013 0.000 2.058 266 E HA -0.173 4.177 4.350 0.000 0.000 0.194 266 E C 2.068 178.646 176.600 -0.036 0.000 0.997 266 E CA 1.215 57.601 56.400 -0.024 0.000 0.801 266 E CB -0.633 29.051 29.700 -0.027 0.000 0.746 266 E HN 0.689 nan 8.360 nan 0.000 0.450 267 L N 0.909 122.106 121.223 -0.044 0.000 2.187 267 L HA -0.138 4.202 4.340 0.000 0.000 0.213 267 L C 2.296 179.105 176.870 -0.102 0.000 1.100 267 L CA 0.907 55.703 54.840 -0.074 0.000 0.765 267 L CB -0.350 41.665 42.059 -0.074 0.000 0.904 267 L HN -0.016 nan 8.230 nan 0.000 0.437 268 S N -0.934 114.723 115.700 -0.071 0.000 2.515 268 S HA -0.033 4.437 4.470 0.000 0.000 0.231 268 S C 0.762 175.327 174.600 -0.057 0.000 0.987 268 S CA 0.637 58.794 58.200 -0.072 0.000 0.936 268 S CB -0.145 63.034 63.200 -0.036 0.000 0.766 268 S HN 0.323 nan 8.310 nan 0.000 0.528 269 K N 1.956 122.328 120.400 -0.046 0.000 2.237 269 K HA 0.417 4.737 4.320 0.000 0.000 0.270 269 K C 0.493 177.079 176.600 -0.023 0.000 1.015 269 K CA 0.450 56.720 56.287 -0.027 0.000 0.949 269 K CB 0.161 32.649 32.500 -0.020 0.000 0.976 269 K HN 0.190 nan 8.250 nan 0.000 0.472 270 E N 1.385 121.583 120.200 -0.002 0.000 2.446 270 E HA -0.194 4.156 4.350 0.000 0.000 0.162 270 E C -0.966 175.652 176.600 0.030 0.000 1.797 270 E CA 0.846 57.255 56.400 0.015 0.000 0.619 270 E CB -1.364 28.343 29.700 0.012 0.000 1.050 270 E HN 0.376 nan 8.360 nan 0.000 0.321 271 L N 0.000 121.260 121.223 0.062 0.000 2.949 271 L HA 0.000 4.340 4.340 0.000 0.000 0.249 271 L CA 0.000 54.922 54.840 0.137 0.000 0.813 271 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 271 L HN 0.000 nan 8.230 nan 0.000 0.502