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 3fgq_1_B DATA FIRST_RESID 22 DATA SEQUENCE PEEAIADLSV NMYNRLRATG EDENILFSPL SIALAMGMME LGAQGSTQKE DATA SEQUENCE IRHSMGYDSL KNGEEFSFLK EFSNMVTAKE SQYVMKIANS LFVQNGFHVN DATA SEQUENCE EEFLQMMKKY FNAAVNHVDF SQNVAVANYI NKWVENNTNN LVKDLVSPRD DATA SEQUENCE FDAATYLALI NAVYFKGNWK SQFRPENTRT FSFTKDDESE VQIPMMYQQG DATA SEQUENCE EFYYGEFSDG SNEAGGIYQV LEIPYEGDEI SMMLVLSRQE VPLATLEPLV DATA SEQUENCE KAQLVEEWAN SVKKQKVEVY LPRFTVEQEI DLKDVLKALG ITEIFIKDAN DATA SEQUENCE LTGLSDNKEI FLSKAIHKSF LEVNEEGSEA AAXXXXXAIS RMAVLYPQVI DATA SEQUENCE VDHPFFFLIR NRRTGTILFM GRVMHPETM 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 22 P HA 0.000 nan 4.420 nan 0.000 0.216 22 P C 0.000 177.314 177.300 0.023 0.000 1.155 22 P CA 0.000 63.109 63.100 0.015 0.000 0.800 22 P CB 0.000 31.737 31.700 0.062 0.000 0.726 23 E N 0.814 121.022 120.200 0.015 0.000 2.072 23 E HA -0.135 4.206 4.350 -0.015 0.000 0.190 23 E C 1.202 177.806 176.600 0.007 0.000 0.982 23 E CA 1.156 57.564 56.400 0.014 0.000 0.803 23 E CB 0.344 30.049 29.700 0.009 0.000 0.755 23 E HN 0.522 nan 8.360 nan 0.000 0.453 24 E N 0.132 120.333 120.200 0.002 0.000 2.435 24 E HA 0.089 4.430 4.350 -0.015 0.000 0.195 24 E C 1.557 178.151 176.600 -0.010 0.000 1.029 24 E CA 0.622 57.016 56.400 -0.010 0.000 0.865 24 E CB -0.100 29.590 29.700 -0.017 0.000 0.833 24 E HN 0.195 nan 8.360 nan 0.000 0.510 25 A N 0.402 123.230 122.820 0.013 0.000 1.972 25 A HA -0.162 4.148 4.320 -0.015 0.000 0.219 25 A C 2.136 179.709 177.584 -0.018 0.000 1.169 25 A CA 1.255 53.305 52.037 0.021 0.000 0.635 25 A CB -0.516 18.568 19.000 0.139 0.000 0.810 25 A HN 0.376 nan 8.150 nan 0.000 0.446 26 I N -0.092 120.459 120.570 -0.032 0.000 2.142 26 I HA -0.163 3.998 4.170 -0.015 0.000 0.240 26 I C 2.557 178.639 176.117 -0.058 0.000 1.078 26 I CA 1.618 62.870 61.300 -0.080 0.000 1.343 26 I CB -0.594 37.351 38.000 -0.091 0.000 1.046 26 I HN 0.257 nan 8.210 nan 0.000 0.405 27 A N -0.069 122.726 122.820 -0.042 0.000 1.908 27 A HA -0.251 4.060 4.320 -0.015 0.000 0.218 27 A C 1.966 179.536 177.584 -0.023 0.000 1.181 27 A CA 2.322 54.340 52.037 -0.032 0.000 0.627 27 A CB -1.024 17.952 19.000 -0.040 0.000 0.818 27 A HN 0.549 nan 8.150 nan 0.000 0.445 28 D N -0.796 119.584 120.400 -0.034 0.000 2.149 28 D HA -0.053 4.578 4.640 -0.015 0.000 0.201 28 D C 1.806 178.087 176.300 -0.031 0.000 0.972 28 D CA 0.832 54.811 54.000 -0.036 0.000 0.835 28 D CB -0.392 40.378 40.800 -0.050 0.000 0.966 28 D HN 0.322 nan 8.370 nan 0.000 0.476 29 L N 1.366 122.561 121.223 -0.046 0.000 1.956 29 L HA -0.247 4.084 4.340 -0.015 0.000 0.216 29 L C 2.229 179.101 176.870 0.003 0.000 1.073 29 L CA 2.302 57.107 54.840 -0.059 0.000 0.762 29 L CB -1.093 40.913 42.059 -0.089 0.000 0.889 29 L HN 0.073 nan 8.230 nan 0.000 0.433 30 S N -1.799 113.957 115.700 0.093 0.000 2.368 30 S HA -0.192 4.269 4.470 -0.015 0.000 0.225 30 S C 2.072 176.876 174.600 0.341 0.000 1.030 30 S CA 1.359 59.759 58.200 0.333 0.000 0.999 30 S CB -1.352 62.016 63.200 0.280 0.000 0.844 30 S HN 0.307 nan 8.310 nan 0.000 0.459 31 V N 2.916 122.931 119.914 0.169 0.000 2.343 31 V HA -0.180 3.931 4.120 -0.015 0.000 0.247 31 V C 2.253 178.432 176.094 0.141 0.000 1.051 31 V CA 2.145 64.535 62.300 0.150 0.000 1.036 31 V CB -0.994 30.850 31.823 0.035 0.000 0.654 31 V HN 0.431 nan 8.190 nan 0.000 0.451 32 N N -0.509 118.225 118.700 0.057 0.000 2.106 32 N HA -0.165 4.566 4.740 -0.015 0.000 0.188 32 N C 1.626 177.124 175.510 -0.019 0.000 1.029 32 N CA 1.827 54.881 53.050 0.007 0.000 0.848 32 N CB -0.474 37.990 38.487 -0.038 0.000 1.007 32 N HN 0.413 nan 8.380 nan 0.000 0.423 33 M N -0.502 119.055 119.600 -0.071 0.000 2.108 33 M HA -0.154 4.317 4.480 -0.015 0.000 0.261 33 M C 1.884 178.082 176.300 -0.169 0.000 1.066 33 M CA 1.371 56.511 55.300 -0.268 0.000 1.107 33 M CB -0.508 31.705 32.600 -0.645 0.000 1.356 33 M HN 0.279 nan 8.290 nan 0.000 0.406 34 Y N 0.469 120.791 120.300 0.037 0.000 2.181 34 Y HA -0.250 4.291 4.550 -0.016 0.000 0.288 34 Y C 2.037 177.994 175.900 0.094 0.000 1.146 34 Y CA 2.052 60.292 58.100 0.235 0.000 1.164 34 Y CB -0.345 38.337 38.460 0.371 0.000 0.982 34 Y HN 0.345 nan 8.280 nan 0.000 0.515 35 N N 0.308 119.077 118.700 0.115 0.000 2.188 35 N HA -0.178 4.553 4.740 -0.015 0.000 0.184 35 N C 1.920 177.379 175.510 -0.085 0.000 1.018 35 N CA 1.303 54.353 53.050 -0.000 0.000 0.858 35 N CB -0.433 38.083 38.487 0.047 0.000 0.989 35 N HN 0.263 nan 8.380 nan 0.000 0.426 36 R N 1.737 122.184 120.500 -0.087 0.000 2.080 36 R HA 0.029 4.360 4.340 -0.015 0.000 0.236 36 R C 2.194 178.414 176.300 -0.133 0.000 1.137 36 R CA 1.194 57.231 56.100 -0.106 0.000 0.943 36 R CB -0.995 29.236 30.300 -0.116 0.000 0.846 36 R HN 0.218 nan 8.270 nan 0.000 0.431 37 L N 0.048 121.165 121.223 -0.176 0.000 2.083 37 L HA -0.096 4.235 4.340 -0.015 0.000 0.209 37 L C 2.811 179.567 176.870 -0.191 0.000 1.083 37 L CA 1.783 56.523 54.840 -0.167 0.000 0.752 37 L CB -0.461 41.509 42.059 -0.148 0.000 0.899 37 L HN 0.282 nan 8.230 nan 0.000 0.433 38 R N 0.356 120.675 120.500 -0.301 0.000 2.081 38 R HA -0.177 4.154 4.340 -0.015 0.000 0.235 38 R C 2.378 178.598 176.300 -0.134 0.000 1.131 38 R CA 1.418 57.355 56.100 -0.271 0.000 0.960 38 R CB -0.268 29.825 30.300 -0.344 0.000 0.856 38 R HN 0.309 nan 8.270 nan 0.000 0.436 39 A N -0.471 122.282 122.820 -0.112 0.000 1.884 39 A HA -0.224 4.087 4.320 -0.015 0.000 0.219 39 A C 2.263 179.812 177.584 -0.059 0.000 1.197 39 A CA 2.339 54.334 52.037 -0.070 0.000 0.637 39 A CB -1.173 17.789 19.000 -0.064 0.000 0.827 39 A HN 0.493 nan 8.150 nan 0.000 0.450 40 T N -1.724 112.791 114.554 -0.065 0.000 3.086 40 T HA 0.306 4.647 4.350 -0.015 0.000 0.250 40 T C 0.941 175.618 174.700 -0.039 0.000 1.074 40 T CA 0.982 63.053 62.100 -0.049 0.000 0.988 40 T CB -0.267 68.571 68.868 -0.051 0.000 0.988 40 T HN 0.496 nan 8.240 nan 0.000 0.530 41 G N 2.053 110.825 108.800 -0.047 0.000 4.331 41 G HA2 0.246 4.197 3.960 -0.015 0.000 0.299 41 G HA3 0.246 4.197 3.960 -0.015 0.000 0.299 41 G C 0.008 174.900 174.900 -0.012 0.000 1.158 41 G CA -0.496 44.588 45.100 -0.026 0.000 0.916 41 G HN 0.516 nan 8.290 nan 0.000 0.553 42 E N 0.978 121.172 120.200 -0.010 0.000 2.529 42 E HA -0.009 4.332 4.350 -0.015 0.000 0.259 42 E C 0.329 176.950 176.600 0.036 0.000 0.966 42 E CA 0.556 56.958 56.400 0.004 0.000 0.937 42 E CB 0.958 30.659 29.700 0.003 0.000 0.923 42 E HN 0.231 nan 8.360 nan 0.000 0.468 43 D N 1.353 121.780 120.400 0.045 0.000 2.603 43 D HA -0.159 4.472 4.640 -0.015 0.000 0.180 43 D C -0.755 175.649 176.300 0.173 0.000 0.972 43 D CA 1.392 55.446 54.000 0.090 0.000 1.022 43 D CB -0.488 40.382 40.800 0.116 0.000 1.079 43 D HN 0.615 nan 8.370 nan 0.000 0.455 44 E N 0.751 121.027 120.200 0.127 0.000 2.250 44 E HA 0.335 4.676 4.350 -0.015 0.000 0.269 44 E C 0.495 177.164 176.600 0.114 0.000 1.018 44 E CA -0.631 55.866 56.400 0.161 0.000 0.873 44 E CB 0.497 30.250 29.700 0.089 0.000 1.134 44 E HN 0.215 nan 8.360 nan 0.000 0.403 45 N N 1.029 119.814 118.700 0.142 0.000 2.416 45 N HA 0.141 4.871 4.740 -0.015 0.000 0.246 45 N C -0.088 175.479 175.510 0.095 0.000 1.260 45 N CA 0.427 53.528 53.050 0.085 0.000 0.897 45 N CB 0.528 39.062 38.487 0.080 0.000 1.110 45 N HN 0.337 nan 8.380 nan 0.000 0.439 46 I N 1.056 121.694 120.570 0.112 0.000 2.582 46 I HA 0.400 4.561 4.170 -0.015 0.000 0.292 46 I C -0.995 175.230 176.117 0.180 0.000 1.066 46 I CA -0.888 60.500 61.300 0.148 0.000 1.053 46 I CB 2.057 40.132 38.000 0.125 0.000 1.241 46 I HN 0.202 nan 8.210 nan 0.000 0.421 47 L N 8.262 129.637 121.223 0.255 0.000 2.614 47 L HA 0.591 4.922 4.340 -0.015 0.000 0.264 47 L C -1.781 175.342 176.870 0.421 0.000 0.940 47 L CA -0.149 54.844 54.840 0.255 0.000 0.903 47 L CB 1.566 43.792 42.059 0.278 0.000 1.306 47 L HN 0.502 nan 8.230 nan 0.000 0.410 48 F N 1.733 121.870 119.950 0.311 0.000 2.645 48 F HA 0.826 5.344 4.527 -0.015 0.000 0.310 48 F C -0.937 175.022 175.800 0.264 0.000 1.102 48 F CA -1.012 57.202 58.000 0.358 0.000 0.952 48 F CB 1.600 40.683 39.000 0.140 0.000 1.326 48 F HN 0.397 nan 8.300 nan 0.000 0.456 49 S N 2.344 118.229 115.700 0.309 0.000 2.438 49 S HA 0.499 4.960 4.470 -0.015 0.000 0.316 49 S C -2.060 172.525 174.600 -0.026 0.000 1.084 49 S CA -1.602 56.476 58.200 -0.204 0.000 1.107 49 S CB 1.159 64.087 63.200 -0.452 0.000 0.981 49 S HN 0.512 nan 8.310 nan 0.000 0.466 50 P HA -0.105 nan 4.420 nan 0.000 0.215 50 P C 1.402 178.551 177.300 -0.252 0.000 1.157 50 P CA 1.128 64.202 63.100 -0.043 0.000 0.874 50 P CB 0.076 31.732 31.700 -0.075 0.000 0.790 51 L N -1.015 119.955 121.223 -0.422 0.000 2.017 51 L HA -0.169 4.162 4.340 -0.015 0.000 0.208 51 L C 2.655 179.224 176.870 -0.500 0.000 1.073 51 L CA 1.934 56.352 54.840 -0.702 0.000 0.745 51 L CB -1.280 40.036 42.059 -1.237 0.000 0.894 51 L HN 0.072 nan 8.230 nan 0.000 0.432 52 S N 0.229 115.805 115.700 -0.207 0.000 2.368 52 S HA -0.167 4.293 4.470 -0.015 0.000 0.225 52 S C 1.978 176.722 174.600 0.240 0.000 1.030 52 S CA 1.233 59.620 58.200 0.312 0.000 0.999 52 S CB -0.239 63.248 63.200 0.479 0.000 0.844 52 S HN 0.310 nan 8.310 nan 0.000 0.459 53 I N 1.276 121.859 120.570 0.021 0.000 2.353 53 I HA -0.063 4.098 4.170 -0.015 0.000 0.248 53 I C 2.751 178.885 176.117 0.028 0.000 1.119 53 I CA 0.949 62.232 61.300 -0.028 0.000 1.417 53 I CB -0.407 37.485 38.000 -0.181 0.000 1.078 53 I HN 0.417 nan 8.210 nan 0.000 0.421 54 A N 0.520 123.291 122.820 -0.082 0.000 1.930 54 A HA -0.181 4.130 4.320 -0.015 0.000 0.217 54 A C 2.311 180.036 177.584 0.235 0.000 1.175 54 A CA 1.179 53.125 52.037 -0.152 0.000 0.627 54 A CB -0.713 17.836 19.000 -0.751 0.000 0.815 54 A HN 0.438 nan 8.150 nan 0.000 0.443 55 L N -0.546 120.950 121.223 0.455 0.000 2.017 55 L HA -0.160 4.171 4.340 -0.015 0.000 0.208 55 L C 2.800 180.051 176.870 0.634 0.000 1.073 55 L CA 1.666 56.994 54.840 0.814 0.000 0.745 55 L CB -0.348 42.237 42.059 0.877 0.000 0.894 55 L HN 0.372 nan 8.230 nan 0.000 0.432 56 A N -0.391 122.688 122.820 0.433 0.000 1.933 56 A HA -0.243 4.068 4.320 -0.015 0.000 0.218 56 A C 2.223 179.978 177.584 0.286 0.000 1.175 56 A CA 2.102 54.337 52.037 0.330 0.000 0.628 56 A CB -0.533 18.636 19.000 0.281 0.000 0.814 56 A HN 0.552 nan 8.150 nan 0.000 0.444 57 M N -0.812 118.956 119.600 0.280 0.000 2.200 57 M HA -0.043 4.427 4.480 -0.015 0.000 0.265 57 M C 2.323 178.832 176.300 0.348 0.000 1.066 57 M CA 1.177 56.626 55.300 0.249 0.000 1.127 57 M CB -0.582 32.127 32.600 0.181 0.000 1.379 57 M HN 0.505 nan 8.290 nan 0.000 0.420 58 G N 0.775 109.898 108.800 0.539 0.000 2.440 58 G HA2 -0.217 3.734 3.960 -0.015 0.000 0.218 58 G HA3 -0.217 3.734 3.960 -0.015 0.000 0.218 58 G C 1.531 176.657 174.900 0.377 0.000 1.154 58 G CA 0.734 46.303 45.100 0.783 0.000 0.767 58 G HN 0.350 nan 8.290 nan 0.000 0.552 59 M N -0.264 119.419 119.600 0.137 0.000 2.080 59 M HA -0.024 4.447 4.480 -0.015 0.000 0.260 59 M C 2.763 179.139 176.300 0.126 0.000 1.068 59 M CA 1.561 56.798 55.300 -0.104 0.000 1.109 59 M CB -0.407 32.177 32.600 -0.028 0.000 1.342 59 M HN 0.205 nan 8.290 nan 0.000 0.405 60 M N -0.494 119.194 119.600 0.148 0.000 2.086 60 M HA -0.199 4.271 4.480 -0.015 0.000 0.261 60 M C 2.166 178.536 176.300 0.116 0.000 1.067 60 M CA 1.602 56.962 55.300 0.099 0.000 1.116 60 M CB -0.561 32.083 32.600 0.072 0.000 1.348 60 M HN 0.275 nan 8.290 nan 0.000 0.407 61 E N 0.835 121.155 120.200 0.200 0.000 2.085 61 E HA -0.208 4.133 4.350 -0.015 0.000 0.194 61 E C 1.934 178.673 176.600 0.232 0.000 0.994 61 E CA 1.234 57.776 56.400 0.237 0.000 0.801 61 E CB -0.035 29.881 29.700 0.359 0.000 0.743 61 E HN 0.494 nan 8.360 nan 0.000 0.453 62 L N -0.464 120.908 121.223 0.248 0.000 2.109 62 L HA -0.022 4.309 4.340 -0.015 0.000 0.207 62 L C 2.577 179.563 176.870 0.193 0.000 1.086 62 L CA 0.900 55.873 54.840 0.223 0.000 0.760 62 L CB -0.416 41.716 42.059 0.121 0.000 0.910 62 L HN 0.231 nan 8.230 nan 0.000 0.437 63 G N 0.007 108.883 108.800 0.126 0.000 2.422 63 G HA2 -0.077 3.874 3.960 -0.015 0.000 0.218 63 G HA3 -0.077 3.874 3.960 -0.015 0.000 0.218 63 G C 0.809 175.620 174.900 -0.148 0.000 1.146 63 G CA 0.581 45.512 45.100 -0.281 0.000 0.769 63 G HN 0.405 nan 8.290 nan 0.000 0.547 64 A N -0.807 121.992 122.820 -0.036 0.000 2.287 64 A HA 0.698 5.009 4.320 -0.015 0.000 0.273 64 A C 0.052 177.642 177.584 0.010 0.000 1.091 64 A CA -0.230 51.794 52.037 -0.021 0.000 0.817 64 A CB 0.614 19.611 19.000 -0.005 0.000 1.069 64 A HN 0.368 nan 8.150 nan 0.000 0.492 65 Q N -0.706 119.098 119.800 0.007 0.000 2.495 65 Q HA 0.554 4.885 4.340 -0.015 0.000 0.287 65 Q C 0.344 176.357 176.000 0.022 0.000 1.078 65 Q CA -0.330 55.487 55.803 0.023 0.000 0.793 65 Q CB 2.002 30.750 28.738 0.017 0.000 1.459 65 Q HN 1.852 nan 8.270 nan 0.000 0.422 66 G N 1.073 109.891 108.800 0.029 0.000 2.550 66 G HA2 -0.394 3.557 3.960 -0.015 0.000 0.277 66 G HA3 -0.394 3.557 3.960 -0.015 0.000 0.277 66 G C 0.837 175.753 174.900 0.026 0.000 1.190 66 G CA 0.547 45.662 45.100 0.025 0.000 0.971 66 G HN 0.890 nan 8.290 nan 0.000 0.559 67 S N -1.107 114.603 115.700 0.017 0.000 2.382 67 S HA -0.110 4.351 4.470 -0.015 0.000 0.228 67 S C 2.231 176.837 174.600 0.010 0.000 1.027 67 S CA 2.653 60.861 58.200 0.013 0.000 0.991 67 S CB -0.912 62.290 63.200 0.002 0.000 0.823 67 S HN 1.158 nan 8.310 nan 0.000 0.469 68 T N 2.234 116.790 114.554 0.003 0.000 2.684 68 T HA -0.180 4.161 4.350 -0.015 0.000 0.267 68 T C 1.939 176.643 174.700 0.007 0.000 1.036 68 T CA 1.689 63.783 62.100 -0.009 0.000 1.148 68 T CB -0.480 68.375 68.868 -0.022 0.000 0.863 68 T HN 0.567 nan 8.240 nan 0.000 0.436 69 Q N 0.399 120.216 119.800 0.028 0.000 2.167 69 Q HA -0.154 4.177 4.340 -0.015 0.000 0.202 69 Q C 2.265 178.309 176.000 0.074 0.000 0.970 69 Q CA 1.279 57.117 55.803 0.058 0.000 0.855 69 Q CB -0.022 28.760 28.738 0.073 0.000 0.911 69 Q HN 0.196 nan 8.270 nan 0.000 0.438 70 K N 1.030 121.468 120.400 0.063 0.000 2.057 70 K HA -0.145 4.165 4.320 -0.015 0.000 0.206 70 K C 1.581 178.239 176.600 0.096 0.000 1.050 70 K CA 1.830 58.167 56.287 0.084 0.000 0.935 70 K CB -0.081 32.462 32.500 0.071 0.000 0.715 70 K HN 0.283 nan 8.250 nan 0.000 0.439 71 E N 0.020 120.249 120.200 0.048 0.000 2.097 71 E HA -0.206 4.135 4.350 -0.015 0.000 0.196 71 E C 2.083 178.720 176.600 0.062 0.000 1.000 71 E CA 1.676 58.092 56.400 0.027 0.000 0.804 71 E CB -0.260 29.438 29.700 -0.004 0.000 0.740 71 E HN 0.332 nan 8.360 nan 0.000 0.454 72 I N 0.676 121.282 120.570 0.060 0.000 2.163 72 I HA -0.270 3.891 4.170 -0.015 0.000 0.240 72 I C 2.545 178.709 176.117 0.078 0.000 1.081 72 I CA 1.213 62.552 61.300 0.066 0.000 1.353 72 I CB -0.201 37.846 38.000 0.079 0.000 1.054 72 I HN -0.004 nan 8.210 nan 0.000 0.407 73 R N -0.546 120.026 120.500 0.120 0.000 2.073 73 R HA -0.207 4.124 4.340 -0.015 0.000 0.234 73 R C 2.507 178.844 176.300 0.062 0.000 1.134 73 R CA 1.390 57.578 56.100 0.145 0.000 0.952 73 R CB -0.664 29.736 30.300 0.168 0.000 0.850 73 R HN 0.415 nan 8.270 nan 0.000 0.433 74 H N 0.671 119.740 119.070 -0.003 0.000 2.319 74 H HA -0.030 4.517 4.556 -0.015 0.000 0.299 74 H C 1.785 177.066 175.328 -0.077 0.000 1.092 74 H CA 1.955 57.986 56.048 -0.029 0.000 1.302 74 H CB 0.081 29.836 29.762 -0.012 0.000 1.373 74 H HN 0.064 nan 8.280 nan 0.000 0.497 75 S N 0.136 115.929 115.700 0.156 0.000 2.423 75 S HA -0.066 4.395 4.470 -0.015 0.000 0.231 75 S C 2.137 176.677 174.600 -0.100 0.000 1.014 75 S CA 0.899 59.133 58.200 0.056 0.000 0.965 75 S CB 0.004 63.217 63.200 0.021 0.000 0.785 75 S HN 0.378 nan 8.310 nan 0.000 0.495 76 M N -0.056 119.406 119.600 -0.230 0.000 2.541 76 M HA 0.167 4.638 4.480 -0.015 0.000 0.252 76 M C 1.587 177.461 176.300 -0.711 0.000 1.125 76 M CA 0.667 55.637 55.300 -0.551 0.000 1.091 76 M CB -0.873 31.225 32.600 -0.836 0.000 1.420 76 M HN 0.467 nan 8.290 nan 0.000 0.486 77 G N 0.437 108.987 108.800 -0.416 0.000 2.137 77 G HA2 -0.268 3.683 3.960 -0.015 0.000 0.237 77 G HA3 -0.268 3.683 3.960 -0.015 0.000 0.237 77 G C -0.050 174.755 174.900 -0.158 0.000 1.002 77 G CA -0.137 44.786 45.100 -0.295 0.000 0.702 77 G HN 0.458 nan 8.290 nan 0.000 0.515 78 Y N 0.765 121.010 120.300 -0.092 0.000 2.625 78 Y HA 0.280 4.821 4.550 -0.015 0.000 0.285 78 Y C 1.809 177.664 175.900 -0.076 0.000 1.168 78 Y CA -0.784 57.266 58.100 -0.085 0.000 1.250 78 Y CB -0.215 38.193 38.460 -0.086 0.000 1.130 78 Y HN 0.308 nan 8.280 nan 0.000 0.526 79 D N -0.106 120.308 120.400 0.022 0.000 2.133 79 D HA -0.209 4.422 4.640 -0.015 0.000 0.195 79 D C 2.021 178.326 176.300 0.009 0.000 0.997 79 D CA 2.127 56.119 54.000 -0.013 0.000 0.840 79 D CB -0.099 40.630 40.800 -0.119 0.000 0.947 79 D HN 0.287 nan 8.370 nan 0.000 0.452 80 S N -0.452 115.252 115.700 0.006 0.000 2.593 80 S HA 0.081 4.542 4.470 -0.015 0.000 0.217 80 S C 0.662 175.264 174.600 0.003 0.000 0.966 80 S CA -0.278 57.924 58.200 0.002 0.000 0.914 80 S CB -0.250 62.947 63.200 -0.006 0.000 0.776 80 S HN 0.113 nan 8.310 nan 0.000 0.523 81 L N 2.340 123.566 121.223 0.005 0.000 2.283 81 L HA 0.403 4.734 4.340 -0.015 0.000 0.287 81 L C 0.809 177.663 176.870 -0.026 0.000 1.073 81 L CA -0.550 54.268 54.840 -0.037 0.000 0.822 81 L CB 0.827 42.817 42.059 -0.115 0.000 1.186 81 L HN 0.109 nan 8.230 nan 0.000 0.436 82 K N 1.572 121.963 120.400 -0.015 0.000 2.355 82 K HA 0.180 4.491 4.320 -0.015 0.000 0.198 82 K C 0.390 176.999 176.600 0.014 0.000 1.039 82 K CA 0.221 56.512 56.287 0.006 0.000 1.075 82 K CB 0.561 33.068 32.500 0.011 0.000 0.870 82 K HN 0.522 nan 8.250 nan 0.000 0.540 83 N N 0.487 119.188 118.700 0.002 0.000 2.238 83 N HA 0.081 4.812 4.740 -0.015 0.000 0.235 83 N C 0.467 175.999 175.510 0.037 0.000 1.209 83 N CA 0.545 53.606 53.050 0.018 0.000 0.879 83 N CB 1.543 40.033 38.487 0.005 0.000 1.136 83 N HN 0.289 nan 8.380 nan 0.000 0.517 84 G N 1.594 110.416 108.800 0.036 0.000 2.136 84 G HA2 -0.299 3.652 3.960 -0.015 0.000 0.242 84 G HA3 -0.299 3.652 3.960 -0.015 0.000 0.242 84 G C 0.772 175.647 174.900 -0.042 0.000 0.989 84 G CA 0.352 45.523 45.100 0.118 0.000 0.682 84 G HN 0.301 nan 8.290 nan 0.000 0.522 85 E N 0.683 120.804 120.200 -0.132 0.000 2.209 85 E HA -0.105 4.236 4.350 -0.015 0.000 0.196 85 E C 2.350 178.797 176.600 -0.254 0.000 0.993 85 E CA 1.399 57.712 56.400 -0.146 0.000 0.819 85 E CB -0.037 29.587 29.700 -0.127 0.000 0.745 85 E HN 0.810 nan 8.360 nan 0.000 0.477 86 E N 0.108 119.982 120.200 -0.543 0.000 2.478 86 E HA -0.148 4.193 4.350 -0.015 0.000 0.198 86 E C 0.646 177.020 176.600 -0.375 0.000 1.046 86 E CA 0.614 56.568 56.400 -0.744 0.000 0.870 86 E CB -0.153 28.596 29.700 -1.585 0.000 0.818 86 E HN 0.339 nan 8.360 nan 0.000 0.527 87 F N 1.923 121.846 119.950 -0.045 0.000 2.727 87 F HA 0.125 4.643 4.527 -0.015 0.000 0.302 87 F C 2.336 177.949 175.800 -0.310 0.000 1.097 87 F CA 0.360 58.276 58.000 -0.140 0.000 1.330 87 F CB 0.093 38.994 39.000 -0.166 0.000 1.084 87 F HN 0.037 nan 8.300 nan 0.000 0.578 88 S N 0.386 116.078 115.700 -0.013 0.000 2.447 88 S HA -0.234 4.227 4.470 -0.015 0.000 0.233 88 S C 1.989 176.553 174.600 -0.060 0.000 1.006 88 S CA 0.876 59.049 58.200 -0.046 0.000 0.957 88 S CB -1.428 61.769 63.200 -0.005 0.000 0.773 88 S HN 0.491 nan 8.310 nan 0.000 0.507 89 F N 1.853 121.802 119.950 -0.001 0.000 2.333 89 F HA 0.153 4.671 4.527 -0.015 0.000 0.300 89 F C 1.676 177.512 175.800 0.061 0.000 1.083 89 F CA 0.359 58.364 58.000 0.009 0.000 1.395 89 F CB -0.772 38.217 39.000 -0.019 0.000 1.056 89 F HN 0.107 nan 8.300 nan 0.000 0.529 90 L N 0.407 121.065 121.223 -0.942 0.000 2.079 90 L HA -0.229 4.102 4.340 -0.015 0.000 0.210 90 L C 2.721 179.503 176.870 -0.146 0.000 1.081 90 L CA 1.707 56.184 54.840 -0.605 0.000 0.752 90 L CB -0.694 40.927 42.059 -0.730 0.000 0.896 90 L HN 0.188 nan 8.230 nan 0.000 0.433 91 K N 0.988 121.325 120.400 -0.106 0.000 1.991 91 K HA -0.275 4.036 4.320 -0.015 0.000 0.212 91 K C 1.973 178.612 176.600 0.064 0.000 1.049 91 K CA 2.128 58.410 56.287 -0.009 0.000 0.932 91 K CB -0.301 32.196 32.500 -0.004 0.000 0.717 91 K HN 0.323 nan 8.250 nan 0.000 0.441 92 E N -0.761 119.499 120.200 0.100 0.000 2.110 92 E HA -0.196 4.145 4.350 -0.015 0.000 0.193 92 E C 2.023 178.774 176.600 0.250 0.000 0.988 92 E CA 1.183 57.673 56.400 0.149 0.000 0.804 92 E CB -0.398 29.385 29.700 0.139 0.000 0.745 92 E HN 0.468 nan 8.360 nan 0.000 0.458 93 F N 0.575 120.571 119.950 0.076 0.000 2.126 93 F HA -0.244 4.274 4.527 -0.015 0.000 0.299 93 F C 2.401 178.247 175.800 0.078 0.000 1.096 93 F CA 1.122 59.183 58.000 0.103 0.000 1.255 93 F CB 0.047 39.126 39.000 0.132 0.000 0.997 93 F HN 0.102 nan 8.300 nan 0.000 0.479 94 S N 0.531 116.300 115.700 0.114 0.000 2.368 94 S HA -0.203 4.258 4.470 -0.015 0.000 0.225 94 S C 1.460 176.085 174.600 0.042 0.000 1.030 94 S CA 1.221 59.414 58.200 -0.012 0.000 0.999 94 S CB -0.455 62.726 63.200 -0.032 0.000 0.844 94 S HN 0.434 nan 8.310 nan 0.000 0.459 95 N N 1.594 120.350 118.700 0.094 0.000 2.094 95 N HA -0.077 4.654 4.740 -0.015 0.000 0.191 95 N C 1.614 177.212 175.510 0.146 0.000 1.023 95 N CA 1.306 54.418 53.050 0.103 0.000 0.857 95 N CB -0.435 38.123 38.487 0.117 0.000 1.013 95 N HN 0.429 nan 8.380 nan 0.000 0.426 96 M N 0.148 119.887 119.600 0.233 0.000 2.159 96 M HA -0.089 4.382 4.480 -0.015 0.000 0.263 96 M C 1.900 178.349 176.300 0.248 0.000 1.063 96 M CA 0.930 56.440 55.300 0.349 0.000 1.110 96 M CB -0.135 32.729 32.600 0.440 0.000 1.374 96 M HN -0.105 nan 8.290 nan 0.000 0.411 97 V N -0.198 119.788 119.914 0.120 0.000 2.867 97 V HA -0.176 3.934 4.120 -0.015 0.000 0.260 97 V C 2.157 178.254 176.094 0.005 0.000 1.099 97 V CA 1.983 64.306 62.300 0.037 0.000 1.122 97 V CB -1.297 30.485 31.823 -0.069 0.000 0.708 97 V HN 0.674 nan 8.190 nan 0.000 0.490 98 T N -2.650 111.906 114.554 0.004 0.000 3.084 98 T HA 0.499 4.840 4.350 -0.015 0.000 0.270 98 T C 0.638 175.302 174.700 -0.060 0.000 1.008 98 T CA 0.405 62.486 62.100 -0.031 0.000 0.900 98 T CB 0.134 68.988 68.868 -0.022 0.000 1.084 98 T HN 0.379 nan 8.240 nan 0.000 0.538 99 A N 1.859 124.626 122.820 -0.089 0.000 2.448 99 A HA 0.396 4.707 4.320 -0.015 0.000 0.239 99 A C 0.387 177.809 177.584 -0.269 0.000 1.080 99 A CA -0.309 51.606 52.037 -0.204 0.000 0.779 99 A CB 0.095 18.842 19.000 -0.422 0.000 1.026 99 A HN 0.572 nan 8.150 nan 0.000 0.499 100 K N 0.302 120.561 120.400 -0.236 0.000 2.448 100 K HA -0.014 4.297 4.320 -0.015 0.000 0.278 100 K C 0.890 177.324 176.600 -0.277 0.000 1.009 100 K CA 0.303 56.471 56.287 -0.199 0.000 0.995 100 K CB 0.535 32.959 32.500 -0.125 0.000 0.917 100 K HN 0.862 nan 8.250 nan 0.000 0.481 101 E N 1.358 121.438 120.200 -0.199 0.000 2.268 101 E HA -0.150 4.191 4.350 -0.015 0.000 0.195 101 E C 1.253 177.760 176.600 -0.156 0.000 0.995 101 E CA 1.155 57.441 56.400 -0.189 0.000 0.836 101 E CB 0.248 29.871 29.700 -0.128 0.000 0.763 101 E HN 0.645 nan 8.360 nan 0.000 0.491 102 S N -0.444 115.184 115.700 -0.120 0.000 2.481 102 S HA -0.107 4.354 4.470 -0.015 0.000 0.231 102 S C 1.693 176.259 174.600 -0.057 0.000 0.996 102 S CA 0.504 58.661 58.200 -0.073 0.000 0.942 102 S CB 0.030 63.201 63.200 -0.048 0.000 0.768 102 S HN 0.288 nan 8.310 nan 0.000 0.520 103 Q N 0.060 119.800 119.800 -0.099 0.000 2.159 103 Q HA 0.280 4.611 4.340 -0.015 0.000 0.194 103 Q C 0.023 176.019 176.000 -0.006 0.000 0.968 103 Q CA 0.574 56.366 55.803 -0.018 0.000 0.837 103 Q CB 0.170 28.903 28.738 -0.009 0.000 0.920 103 Q HN 0.863 nan 8.270 nan 0.000 0.485 104 Y N -3.070 117.114 120.300 -0.192 0.000 2.713 104 Y HA 0.581 5.122 4.550 -0.015 0.000 0.335 104 Y C -1.301 174.411 175.900 -0.313 0.000 1.222 104 Y CA -1.829 56.028 58.100 -0.406 0.000 1.061 104 Y CB 1.115 39.214 38.460 -0.601 0.000 1.314 104 Y HN -0.183 nan 8.280 nan 0.000 0.453 105 V N 1.530 121.298 119.914 -0.243 0.000 2.487 105 V HA 0.709 4.820 4.120 -0.015 0.000 0.298 105 V C -1.256 174.843 176.094 0.009 0.000 1.028 105 V CA -0.850 61.388 62.300 -0.102 0.000 0.860 105 V CB 1.517 33.314 31.823 -0.044 0.000 0.991 105 V HN 1.013 nan 8.190 nan 0.000 0.427 106 M N 6.505 126.254 119.600 0.248 0.000 2.018 106 M HA 0.575 5.046 4.480 -0.015 0.000 0.311 106 M C -0.980 175.500 176.300 0.300 0.000 0.928 106 M CA -0.580 54.966 55.300 0.409 0.000 0.911 106 M CB 0.923 33.898 32.600 0.624 0.000 1.447 106 M HN 0.636 nan 8.290 nan 0.000 0.407 107 K N 5.599 126.187 120.400 0.313 0.000 2.172 107 K HA 0.597 4.908 4.320 -0.015 0.000 0.276 107 K C -0.720 176.012 176.600 0.220 0.000 1.013 107 K CA -0.201 56.206 56.287 0.200 0.000 0.913 107 K CB 1.409 33.992 32.500 0.139 0.000 1.055 107 K HN 0.736 nan 8.250 nan 0.000 0.461 108 I N 1.025 121.674 120.570 0.131 0.000 2.608 108 I HA 0.390 4.551 4.170 -0.015 0.000 0.295 108 I C -0.640 175.543 176.117 0.109 0.000 1.049 108 I CA -1.150 60.243 61.300 0.154 0.000 1.063 108 I CB 2.218 40.278 38.000 0.100 0.000 1.248 108 I HN 0.519 nan 8.210 nan 0.000 0.424 109 A N 5.778 128.708 122.820 0.184 0.000 2.363 109 A HA 0.619 4.929 4.320 -0.015 0.000 0.296 109 A C -1.052 176.779 177.584 0.412 0.000 1.237 109 A CA -0.698 51.486 52.037 0.246 0.000 0.773 109 A CB 0.401 19.530 19.000 0.215 0.000 1.153 109 A HN 0.694 nan 8.150 nan 0.000 0.473 110 N N 1.297 120.256 118.700 0.431 0.000 2.407 110 N HA 0.624 5.355 4.740 -0.015 0.000 0.277 110 N C -1.143 174.528 175.510 0.268 0.000 0.995 110 N CA -0.180 53.079 53.050 0.348 0.000 0.903 110 N CB 1.938 40.595 38.487 0.284 0.000 1.218 110 N HN 0.500 nan 8.380 nan 0.000 0.487 111 S N 1.622 117.380 115.700 0.096 0.000 2.537 111 S HA 0.474 4.935 4.470 -0.015 0.000 0.271 111 S C -1.894 172.576 174.600 -0.217 0.000 1.148 111 S CA -0.606 57.422 58.200 -0.287 0.000 0.868 111 S CB 0.953 63.517 63.200 -1.060 0.000 1.115 111 S HN 0.294 nan 8.310 nan 0.000 0.461 112 L N 3.823 124.863 121.223 -0.305 0.000 2.282 112 L HA 0.645 4.976 4.340 -0.015 0.000 0.288 112 L C -1.246 175.387 176.870 -0.396 0.000 1.033 112 L CA -0.247 54.495 54.840 -0.162 0.000 0.807 112 L CB 0.559 42.586 42.059 -0.054 0.000 1.209 112 L HN 0.672 nan 8.230 nan 0.000 0.423 113 F N 4.074 124.005 119.950 -0.032 0.000 2.415 113 F HA 0.587 5.104 4.527 -0.015 0.000 0.348 113 F C 0.147 175.992 175.800 0.076 0.000 1.119 113 F CA -0.573 57.395 58.000 -0.054 0.000 1.069 113 F CB 1.875 40.882 39.000 0.011 0.000 1.124 113 F HN 0.183 nan 8.300 nan 0.000 0.472 114 V N 4.267 124.177 119.914 -0.007 0.000 2.656 114 V HA 0.435 4.546 4.120 -0.015 0.000 0.307 114 V C -0.664 175.386 176.094 -0.073 0.000 1.051 114 V CA -0.785 61.493 62.300 -0.037 0.000 0.893 114 V CB 1.732 33.369 31.823 -0.309 0.000 0.999 114 V HN 0.728 nan 8.190 nan 0.000 0.426 115 Q N 4.959 124.794 119.800 0.058 0.000 2.304 115 Q HA 0.001 4.332 4.340 -0.015 0.000 0.315 115 Q C 0.290 176.383 176.000 0.156 0.000 1.075 115 Q CA 1.215 57.043 55.803 0.042 0.000 0.988 115 Q CB -0.201 28.493 28.738 -0.073 0.000 1.146 115 Q HN 0.849 nan 8.270 nan 0.000 0.383 116 N N 2.537 121.330 118.700 0.155 0.000 2.293 116 N HA 0.112 4.843 4.740 -0.015 0.000 0.253 116 N C 0.801 176.501 175.510 0.316 0.000 1.248 116 N CA 0.966 54.154 53.050 0.229 0.000 0.845 116 N CB 0.154 38.687 38.487 0.076 0.000 1.073 116 N HN 0.888 nan 8.380 nan 0.000 0.464 117 G N 1.277 110.229 108.800 0.253 0.000 2.268 117 G HA2 -0.288 3.663 3.960 -0.015 0.000 0.240 117 G HA3 -0.288 3.663 3.960 -0.015 0.000 0.240 117 G C -0.060 175.018 174.900 0.295 0.000 1.010 117 G CA -0.462 44.760 45.100 0.203 0.000 0.618 117 G HN 0.465 nan 8.290 nan 0.000 0.516 118 F N 2.966 123.029 119.950 0.189 0.000 2.504 118 F HA 0.396 4.914 4.527 -0.015 0.000 0.369 118 F C 1.203 177.170 175.800 0.279 0.000 1.082 118 F CA -0.887 57.215 58.000 0.170 0.000 1.216 118 F CB 0.377 39.440 39.000 0.105 0.000 1.108 118 F HN 0.204 nan 8.300 nan 0.000 0.554 119 H N 3.477 122.657 119.070 0.184 0.000 2.764 119 H HA 0.333 4.880 4.556 -0.015 0.000 0.341 119 H C -1.078 174.346 175.328 0.160 0.000 1.072 119 H CA -0.209 55.926 56.048 0.146 0.000 1.444 119 H CB 0.981 30.765 29.762 0.036 0.000 1.458 119 H HN 0.329 nan 8.280 nan 0.000 0.572 120 V N 6.027 125.691 119.914 -0.418 0.000 2.417 120 V HA 0.026 4.137 4.120 -0.015 0.000 0.291 120 V C 0.139 175.875 176.094 -0.598 0.000 1.024 120 V CA -1.153 60.938 62.300 -0.349 0.000 0.861 120 V CB 1.374 33.153 31.823 -0.073 0.000 0.985 120 V HN 0.808 nan 8.190 nan 0.000 0.436 121 N N 3.033 121.548 118.700 -0.309 0.000 2.412 121 N HA -0.043 4.688 4.740 -0.015 0.000 0.258 121 N C 1.095 176.615 175.510 0.018 0.000 1.236 121 N CA 0.158 53.161 53.050 -0.079 0.000 0.882 121 N CB 1.025 39.538 38.487 0.043 0.000 1.066 121 N HN 0.803 nan 8.380 nan 0.000 0.465 122 E N 2.158 122.389 120.200 0.052 0.000 2.150 122 E HA -0.160 4.181 4.350 -0.015 0.000 0.193 122 E C 1.220 177.862 176.600 0.069 0.000 0.985 122 E CA 1.263 57.700 56.400 0.061 0.000 0.814 122 E CB 0.138 29.883 29.700 0.074 0.000 0.752 122 E HN 0.605 nan 8.360 nan 0.000 0.466 123 E N -0.922 119.331 120.200 0.090 0.000 2.072 123 E HA -0.162 4.179 4.350 -0.015 0.000 0.191 123 E C 1.781 178.439 176.600 0.096 0.000 0.985 123 E CA 0.897 57.347 56.400 0.085 0.000 0.801 123 E CB -0.236 29.517 29.700 0.089 0.000 0.750 123 E HN 0.346 nan 8.360 nan 0.000 0.452 124 F N 1.473 121.408 119.950 -0.025 0.000 2.095 124 F HA -0.221 4.297 4.527 -0.015 0.000 0.298 124 F C 2.178 177.943 175.800 -0.057 0.000 1.104 124 F CA 1.248 59.215 58.000 -0.055 0.000 1.232 124 F CB -0.306 38.648 39.000 -0.076 0.000 0.987 124 F HN -0.008 nan 8.300 nan 0.000 0.475 125 L N -0.093 121.156 121.223 0.043 0.000 2.046 125 L HA -0.250 4.081 4.340 -0.015 0.000 0.208 125 L C 2.515 179.323 176.870 -0.104 0.000 1.077 125 L CA 1.288 56.098 54.840 -0.050 0.000 0.747 125 L CB -0.497 41.577 42.059 0.024 0.000 0.896 125 L HN 0.173 nan 8.230 nan 0.000 0.432 126 Q N -0.809 118.960 119.800 -0.053 0.000 2.079 126 Q HA -0.196 4.135 4.340 -0.015 0.000 0.200 126 Q C 2.201 178.169 176.000 -0.054 0.000 0.974 126 Q CA 1.699 57.476 55.803 -0.044 0.000 0.840 126 Q CB -0.265 28.470 28.738 -0.005 0.000 0.898 126 Q HN 0.575 nan 8.270 nan 0.000 0.430 127 M N -0.511 119.063 119.600 -0.042 0.000 2.080 127 M HA -0.180 4.291 4.480 -0.015 0.000 0.260 127 M C 2.080 178.417 176.300 0.061 0.000 1.068 127 M CA 1.175 56.522 55.300 0.078 0.000 1.109 127 M CB -0.298 32.287 32.600 -0.024 0.000 1.342 127 M HN 0.183 nan 8.290 nan 0.000 0.405 128 M N 0.270 119.726 119.600 -0.240 0.000 2.073 128 M HA -0.252 4.219 4.480 -0.015 0.000 0.258 128 M C 2.099 178.388 176.300 -0.019 0.000 1.070 128 M CA 1.870 57.034 55.300 -0.227 0.000 1.103 128 M CB -1.332 31.004 32.600 -0.440 0.000 1.321 128 M HN 0.244 nan 8.290 nan 0.000 0.405 129 K N 0.096 120.453 120.400 -0.073 0.000 2.057 129 K HA -0.153 4.158 4.320 -0.015 0.000 0.206 129 K C 1.923 178.459 176.600 -0.106 0.000 1.050 129 K CA 1.301 57.552 56.287 -0.061 0.000 0.935 129 K CB 0.142 32.601 32.500 -0.068 0.000 0.715 129 K HN 0.286 nan 8.250 nan 0.000 0.439 130 K N -1.097 119.185 120.400 -0.196 0.000 2.166 130 K HA -0.044 4.267 4.320 -0.015 0.000 0.201 130 K C 1.523 177.767 176.600 -0.594 0.000 1.052 130 K CA 0.990 57.000 56.287 -0.462 0.000 0.969 130 K CB 0.190 32.253 32.500 -0.727 0.000 0.761 130 K HN 0.186 nan 8.250 nan 0.000 0.459 131 Y N -1.967 118.311 120.300 -0.037 0.000 2.483 131 Y HA 0.179 4.720 4.550 -0.015 0.000 0.258 131 Y C 1.151 176.887 175.900 -0.274 0.000 1.083 131 Y CA -0.126 57.873 58.100 -0.168 0.000 1.283 131 Y CB 0.412 38.725 38.460 -0.245 0.000 1.178 131 Y HN -0.108 nan 8.280 nan 0.000 0.515 132 F N -0.069 119.876 119.950 -0.008 0.000 2.695 132 F HA 0.221 4.739 4.527 -0.015 0.000 0.303 132 F C 0.293 176.080 175.800 -0.023 0.000 1.091 132 F CA -0.487 57.513 58.000 -0.001 0.000 1.300 132 F CB -0.555 38.441 39.000 -0.006 0.000 1.071 132 F HN -0.086 nan 8.300 nan 0.000 0.578 133 N N 0.639 119.383 118.700 0.073 0.000 2.725 133 N HA -0.160 4.571 4.740 -0.015 0.000 0.251 133 N C -0.634 174.937 175.510 0.103 0.000 1.031 133 N CA 0.390 53.456 53.050 0.028 0.000 0.720 133 N CB -0.630 37.824 38.487 -0.056 0.000 0.930 133 N HN 0.299 nan 8.380 nan 0.000 0.543 134 A N -0.308 122.579 122.820 0.112 0.000 2.414 134 A HA 0.890 5.201 4.320 -0.015 0.000 0.306 134 A C -0.316 177.289 177.584 0.036 0.000 1.054 134 A CA 0.047 52.150 52.037 0.109 0.000 0.724 134 A CB 1.731 20.785 19.000 0.091 0.000 1.267 134 A HN 0.369 nan 8.150 nan 0.000 0.418 135 A N 0.766 123.595 122.820 0.016 0.000 2.311 135 A HA 0.764 5.075 4.320 -0.015 0.000 0.334 135 A C -0.771 176.665 177.584 -0.248 0.000 1.139 135 A CA -0.519 51.471 52.037 -0.078 0.000 0.830 135 A CB 1.173 20.182 19.000 0.015 0.000 1.234 135 A HN 1.272 nan 8.150 nan 0.000 0.483 136 V N 1.954 121.739 119.914 -0.215 0.000 2.378 136 V HA 0.319 4.430 4.120 -0.015 0.000 0.288 136 V C -0.482 175.427 176.094 -0.308 0.000 1.016 136 V CA -0.505 61.639 62.300 -0.259 0.000 0.840 136 V CB 1.060 32.818 31.823 -0.108 0.000 0.994 136 V HN 0.914 nan 8.190 nan 0.000 0.431 137 N N 2.572 120.964 118.700 -0.513 0.000 2.443 137 N HA 0.483 5.214 4.740 -0.015 0.000 0.269 137 N C -0.949 174.394 175.510 -0.279 0.000 0.985 137 N CA -0.707 52.100 53.050 -0.405 0.000 0.921 137 N CB 1.182 39.256 38.487 -0.689 0.000 1.195 137 N HN 0.688 nan 8.380 nan 0.000 0.492 138 H N 0.430 119.407 119.070 -0.155 0.000 2.683 138 H HA 0.376 4.923 4.556 -0.015 0.000 0.339 138 H C 0.226 175.418 175.328 -0.227 0.000 1.081 138 H CA -0.164 55.800 56.048 -0.139 0.000 1.432 138 H CB 0.609 30.320 29.762 -0.084 0.000 1.462 138 H HN 0.232 nan 8.280 nan 0.000 0.557 139 V N -0.146 119.621 119.914 -0.244 0.000 3.202 139 V HA 0.379 4.490 4.120 -0.015 0.000 0.306 139 V C -0.781 175.056 176.094 -0.429 0.000 1.283 139 V CA -1.161 60.882 62.300 -0.429 0.000 1.065 139 V CB 2.434 33.866 31.823 -0.652 0.000 1.079 139 V HN 0.634 nan 8.190 nan 0.000 0.448 140 D N 0.096 120.260 120.400 -0.392 0.000 2.454 140 D HA 0.447 5.078 4.640 -0.015 0.000 0.225 140 D C 0.258 176.383 176.300 -0.291 0.000 1.081 140 D CA -0.487 53.366 54.000 -0.244 0.000 0.864 140 D CB 0.781 41.502 40.800 -0.132 0.000 1.040 140 D HN 0.481 nan 8.370 nan 0.000 0.517 141 F N 1.354 121.194 119.950 -0.183 0.000 2.502 141 F HA -0.105 4.413 4.527 -0.015 0.000 0.298 141 F C 2.556 178.255 175.800 -0.168 0.000 1.111 141 F CA 0.514 58.352 58.000 -0.271 0.000 1.445 141 F CB 0.225 39.068 39.000 -0.261 0.000 1.081 141 F HN 0.372 nan 8.300 nan 0.000 0.558 142 S N -0.685 115.049 115.700 0.057 0.000 2.481 142 S HA -0.103 4.358 4.470 -0.015 0.000 0.231 142 S C 0.793 175.407 174.600 0.023 0.000 0.996 142 S CA 0.224 58.454 58.200 0.049 0.000 0.942 142 S CB -0.448 62.786 63.200 0.057 0.000 0.768 142 S HN 0.416 nan 8.310 nan 0.000 0.520 143 Q N 1.770 121.557 119.800 -0.021 0.000 2.673 143 Q HA 0.334 4.665 4.340 -0.015 0.000 0.224 143 Q C -0.163 175.823 176.000 -0.024 0.000 1.226 143 Q CA -0.469 55.319 55.803 -0.025 0.000 1.019 143 Q CB 0.367 29.075 28.738 -0.051 0.000 1.312 143 Q HN 0.308 nan 8.270 nan 0.000 0.566 144 N N 0.685 119.408 118.700 0.039 0.000 2.061 144 N HA -0.177 4.554 4.740 -0.015 0.000 0.193 144 N C 1.555 177.129 175.510 0.107 0.000 1.030 144 N CA 1.240 54.359 53.050 0.114 0.000 0.856 144 N CB -0.133 38.445 38.487 0.152 0.000 1.023 144 N HN 0.226 nan 8.380 nan 0.000 0.424 145 V N 0.939 120.893 119.914 0.067 0.000 2.307 145 V HA -0.128 3.983 4.120 -0.015 0.000 0.245 145 V C 2.347 178.461 176.094 0.033 0.000 1.045 145 V CA 1.703 64.039 62.300 0.060 0.000 1.024 145 V CB -1.125 30.724 31.823 0.044 0.000 0.651 145 V HN 0.344 nan 8.190 nan 0.000 0.449 146 A N -0.358 122.465 122.820 0.004 0.000 1.883 146 A HA -0.214 4.097 4.320 -0.015 0.000 0.217 146 A C 2.479 180.040 177.584 -0.038 0.000 1.186 146 A CA 2.329 54.361 52.037 -0.009 0.000 0.624 146 A CB -0.861 18.120 19.000 -0.033 0.000 0.822 146 A HN 0.330 nan 8.150 nan 0.000 0.444 147 V N -0.483 119.347 119.914 -0.140 0.000 2.453 147 V HA -0.083 4.028 4.120 -0.015 0.000 0.247 147 V C 2.816 178.764 176.094 -0.243 0.000 1.048 147 V CA 2.078 64.193 62.300 -0.309 0.000 1.049 147 V CB -0.663 30.806 31.823 -0.590 0.000 0.672 147 V HN 0.614 nan 8.190 nan 0.000 0.457 148 A N -0.198 122.589 122.820 -0.055 0.000 1.902 148 A HA -0.275 4.036 4.320 -0.015 0.000 0.217 148 A C 1.998 179.628 177.584 0.076 0.000 1.181 148 A CA 2.292 54.429 52.037 0.167 0.000 0.623 148 A CB -0.984 18.195 19.000 0.299 0.000 0.818 148 A HN 0.726 nan 8.150 nan 0.000 0.443 149 N N -2.049 116.685 118.700 0.057 0.000 2.069 149 N HA -0.226 4.505 4.740 -0.015 0.000 0.191 149 N C 1.802 177.338 175.510 0.043 0.000 1.031 149 N CA 1.740 54.818 53.050 0.047 0.000 0.852 149 N CB -0.302 38.215 38.487 0.049 0.000 1.018 149 N HN 0.643 nan 8.380 nan 0.000 0.423 150 Y N 1.756 122.020 120.300 -0.060 0.000 2.163 150 Y HA -0.094 4.447 4.550 -0.015 0.000 0.288 150 Y C 2.137 178.024 175.900 -0.022 0.000 1.136 150 Y CA 1.250 59.326 58.100 -0.040 0.000 1.147 150 Y CB -0.204 38.202 38.460 -0.091 0.000 0.987 150 Y HN 0.002 nan 8.280 nan 0.000 0.509 151 I N 0.423 120.980 120.570 -0.021 0.000 2.163 151 I HA -0.404 3.757 4.170 -0.015 0.000 0.243 151 I C 1.937 178.075 176.117 0.034 0.000 1.085 151 I CA 1.564 62.751 61.300 -0.189 0.000 1.347 151 I CB -0.527 37.224 38.000 -0.415 0.000 1.044 151 I HN 0.330 nan 8.210 nan 0.000 0.408 152 N N 0.832 119.549 118.700 0.028 0.000 2.104 152 N HA -0.163 4.568 4.740 -0.015 0.000 0.190 152 N C 1.766 177.285 175.510 0.014 0.000 1.024 152 N CA 1.164 54.240 53.050 0.044 0.000 0.853 152 N CB -0.236 38.270 38.487 0.033 0.000 1.008 152 N HN 0.318 nan 8.380 nan 0.000 0.424 153 K N -0.284 120.089 120.400 -0.044 0.000 2.103 153 K HA -0.111 4.200 4.320 -0.015 0.000 0.204 153 K C 1.936 178.476 176.600 -0.101 0.000 1.052 153 K CA 0.379 56.606 56.287 -0.100 0.000 0.945 153 K CB -0.477 31.930 32.500 -0.156 0.000 0.722 153 K HN 0.308 nan 8.250 nan 0.000 0.443 154 W N 1.740 122.885 121.300 -0.259 0.000 2.335 154 W HA -0.235 4.416 4.660 -0.015 0.000 0.311 154 W C 1.862 178.373 176.519 -0.013 0.000 1.213 154 W CA 1.267 58.533 57.345 -0.131 0.000 1.274 154 W CB -0.223 29.255 29.460 0.030 0.000 1.148 154 W HN -0.250 nan 8.180 nan 0.000 0.498 155 V N 0.718 120.791 119.914 0.265 0.000 2.307 155 V HA -0.295 3.816 4.120 -0.015 0.000 0.245 155 V C 2.108 178.156 176.094 -0.076 0.000 1.045 155 V CA 2.375 64.761 62.300 0.144 0.000 1.024 155 V CB -0.899 31.073 31.823 0.247 0.000 0.651 155 V HN 0.192 nan 8.190 nan 0.000 0.449 156 E N 0.193 120.344 120.200 -0.081 0.000 2.058 156 E HA -0.255 4.086 4.350 -0.015 0.000 0.194 156 E C 2.211 178.694 176.600 -0.196 0.000 0.997 156 E CA 1.344 57.663 56.400 -0.134 0.000 0.801 156 E CB -0.362 29.269 29.700 -0.115 0.000 0.746 156 E HN 0.601 nan 8.360 nan 0.000 0.450 157 N N 1.007 119.565 118.700 -0.237 0.000 2.192 157 N HA -0.184 4.547 4.740 -0.015 0.000 0.188 157 N C 1.007 176.313 175.510 -0.341 0.000 1.013 157 N CA 1.173 54.053 53.050 -0.283 0.000 0.863 157 N CB -0.054 38.243 38.487 -0.317 0.000 0.990 157 N HN 0.114 nan 8.380 nan 0.000 0.430 158 N N -1.097 117.337 118.700 -0.443 0.000 2.336 158 N HA 0.002 4.732 4.740 -0.015 0.000 0.189 158 N C 0.251 175.624 175.510 -0.228 0.000 1.113 158 N CA 0.700 53.499 53.050 -0.418 0.000 0.858 158 N CB 0.525 38.609 38.487 -0.671 0.000 0.970 158 N HN 0.281 nan 8.380 nan 0.000 0.471 159 T N -3.571 110.866 114.554 -0.195 0.000 3.252 159 T HA 0.272 4.613 4.350 -0.015 0.000 0.286 159 T C -0.060 174.505 174.700 -0.226 0.000 1.013 159 T CA -0.625 61.388 62.100 -0.145 0.000 0.914 159 T CB -0.667 68.144 68.868 -0.095 0.000 1.131 159 T HN 0.095 nan 8.240 nan 0.000 0.529 160 N N 3.149 121.722 118.700 -0.212 0.000 2.725 160 N HA -0.222 4.509 4.740 -0.015 0.000 0.249 160 N C -0.368 174.991 175.510 -0.252 0.000 1.103 160 N CA 0.323 53.239 53.050 -0.224 0.000 0.707 160 N CB -1.109 37.232 38.487 -0.244 0.000 1.043 160 N HN 0.529 nan 8.380 nan 0.000 0.553 161 N N -2.115 116.447 118.700 -0.229 0.000 2.753 161 N HA -0.210 4.521 4.740 -0.015 0.000 0.251 161 N C 0.387 175.729 175.510 -0.280 0.000 1.097 161 N CA 0.962 53.883 53.050 -0.216 0.000 0.786 161 N CB -0.817 37.565 38.487 -0.175 0.000 1.137 161 N HN 0.283 nan 8.380 nan 0.000 0.566 162 L N 0.111 121.098 121.223 -0.393 0.000 2.270 162 L HA 0.134 4.465 4.340 -0.015 0.000 0.210 162 L C 0.925 177.493 176.870 -0.504 0.000 1.104 162 L CA 1.032 55.525 54.840 -0.579 0.000 0.804 162 L CB -0.030 41.410 42.059 -1.033 0.000 0.937 162 L HN 0.019 nan 8.230 nan 0.000 0.450 163 V N 1.320 121.066 119.914 -0.280 0.000 2.304 163 V HA 0.254 4.365 4.120 -0.015 0.000 0.269 163 V C 0.232 176.277 176.094 -0.081 0.000 1.036 163 V CA -0.769 61.449 62.300 -0.137 0.000 0.840 163 V CB 0.763 32.590 31.823 0.007 0.000 1.036 163 V HN 0.195 nan 8.190 nan 0.000 0.466 164 K N 2.358 122.713 120.400 -0.074 0.000 2.185 164 K HA 0.474 4.785 4.320 -0.015 0.000 0.240 164 K C -0.111 176.497 176.600 0.013 0.000 0.983 164 K CA -0.945 55.320 56.287 -0.037 0.000 0.873 164 K CB 1.053 33.519 32.500 -0.056 0.000 1.118 164 K HN 0.556 nan 8.250 nan 0.000 0.441 165 D N 1.458 121.870 120.400 0.020 0.000 2.701 165 D HA -0.190 4.440 4.640 -0.015 0.000 0.235 165 D C 0.732 177.064 176.300 0.054 0.000 1.155 165 D CA 0.369 54.390 54.000 0.036 0.000 0.649 165 D CB -0.519 40.300 40.800 0.032 0.000 1.050 165 D HN 0.396 nan 8.370 nan 0.000 0.425 166 L N -0.085 121.179 121.223 0.068 0.000 2.012 166 L HA -0.145 4.185 4.340 -0.015 0.000 0.210 166 L C 1.222 178.137 176.870 0.074 0.000 1.073 166 L CA 1.777 56.669 54.840 0.086 0.000 0.748 166 L CB 0.095 42.226 42.059 0.119 0.000 0.891 166 L HN 0.271 nan 8.230 nan 0.000 0.431 167 V N -5.112 114.850 119.914 0.080 0.000 3.126 167 V HA 0.780 4.891 4.120 -0.015 0.000 0.314 167 V C -0.224 175.906 176.094 0.060 0.000 1.138 167 V CA -0.685 61.651 62.300 0.060 0.000 1.034 167 V CB 1.659 33.571 31.823 0.148 0.000 1.075 167 V HN 0.031 nan 8.190 nan 0.000 0.442 168 S N 1.093 116.795 115.700 0.003 0.000 2.599 168 S HA 0.624 5.085 4.470 -0.015 0.000 0.294 168 S C -2.298 172.338 174.600 0.059 0.000 1.094 168 S CA -1.031 57.184 58.200 0.027 0.000 0.931 168 S CB 2.126 65.316 63.200 -0.017 0.000 1.093 168 S HN 0.717 nan 8.310 nan 0.000 0.488 169 P HA -0.141 nan 4.420 nan 0.000 0.218 169 P C 1.291 178.647 177.300 0.094 0.000 1.148 169 P CA 1.016 64.227 63.100 0.185 0.000 0.822 169 P CB 0.017 31.787 31.700 0.116 0.000 0.784 170 R N -0.419 120.076 120.500 -0.009 0.000 2.189 170 R HA -0.079 4.252 4.340 -0.015 0.000 0.223 170 R C 1.218 177.417 176.300 -0.168 0.000 1.092 170 R CA 1.491 57.558 56.100 -0.055 0.000 0.989 170 R CB -1.337 28.932 30.300 -0.051 0.000 0.876 170 R HN 0.084 nan 8.270 nan 0.000 0.457 171 D N 0.322 120.502 120.400 -0.366 0.000 2.350 171 D HA -0.104 4.527 4.640 -0.015 0.000 0.216 171 D C 0.282 176.075 176.300 -0.846 0.000 0.968 171 D CA 0.992 54.589 54.000 -0.672 0.000 0.894 171 D CB 0.034 40.270 40.800 -0.939 0.000 0.909 171 D HN 0.421 nan 8.370 nan 0.000 0.520 172 F N -0.061 119.873 119.950 -0.026 0.000 2.735 172 F HA 0.196 4.714 4.527 -0.015 0.000 0.308 172 F C 1.432 177.206 175.800 -0.043 0.000 1.112 172 F CA -0.619 57.356 58.000 -0.042 0.000 1.235 172 F CB 0.627 39.646 39.000 0.032 0.000 1.027 172 F HN -0.311 nan 8.300 nan 0.000 0.528 173 D N 1.685 122.105 120.400 0.034 0.000 2.097 173 D HA -0.074 4.557 4.640 -0.015 0.000 0.195 173 D C 1.455 177.757 176.300 0.004 0.000 0.989 173 D CA 0.925 54.938 54.000 0.022 0.000 0.827 173 D CB -0.189 40.607 40.800 -0.006 0.000 0.966 173 D HN 0.209 nan 8.370 nan 0.000 0.456 174 A N 0.539 123.344 122.820 -0.026 0.000 2.425 174 A HA 0.497 4.808 4.320 -0.015 0.000 0.249 174 A C 0.331 177.871 177.584 -0.073 0.000 1.084 174 A CA 0.025 52.041 52.037 -0.035 0.000 0.781 174 A CB 0.259 19.235 19.000 -0.039 0.000 1.019 174 A HN 0.186 nan 8.150 nan 0.000 0.490 175 A N 2.155 124.922 122.820 -0.088 0.000 2.580 175 A HA 0.458 4.769 4.320 -0.015 0.000 0.244 175 A C 0.820 178.143 177.584 -0.434 0.000 1.045 175 A CA 1.107 52.999 52.037 -0.242 0.000 0.761 175 A CB -0.642 18.254 19.000 -0.174 0.000 0.962 175 A HN 1.958 nan 8.150 nan 0.000 0.512 176 T N 0.304 114.458 114.554 -0.667 0.000 2.886 176 T HA 0.644 4.985 4.350 -0.015 0.000 0.292 176 T C -0.260 173.756 174.700 -1.141 0.000 1.012 176 T CA -0.411 61.172 62.100 -0.862 0.000 0.982 176 T CB 0.921 69.338 68.868 -0.750 0.000 1.018 176 T HN 0.462 nan 8.240 nan 0.000 0.451 177 Y N 2.045 121.919 120.300 -0.709 0.000 2.423 177 Y HA 0.611 5.152 4.550 -0.015 0.000 0.257 177 Y C -0.088 175.489 175.900 -0.538 0.000 1.087 177 Y CA -0.680 57.032 58.100 -0.647 0.000 1.258 177 Y CB 0.974 38.988 38.460 -0.744 0.000 1.237 177 Y HN 0.592 nan 8.280 nan 0.000 0.517 178 L N 0.299 121.240 121.223 -0.470 0.000 2.543 178 L HA 0.862 5.192 4.340 -0.015 0.000 0.265 178 L C -1.464 175.285 176.870 -0.201 0.000 0.945 178 L CA -0.958 53.752 54.840 -0.217 0.000 0.869 178 L CB 1.666 43.611 42.059 -0.190 0.000 1.294 178 L HN -0.063 nan 8.230 nan 0.000 0.405 179 A N 4.233 127.090 122.820 0.063 0.000 2.422 179 A HA 0.775 5.086 4.320 -0.015 0.000 0.302 179 A C -2.015 175.721 177.584 0.252 0.000 1.041 179 A CA -0.490 51.640 52.037 0.156 0.000 0.708 179 A CB 1.574 20.735 19.000 0.268 0.000 1.257 179 A HN 0.707 nan 8.150 nan 0.000 0.414 180 L N 3.648 124.999 121.223 0.215 0.000 2.282 180 L HA 0.660 4.991 4.340 -0.015 0.000 0.288 180 L C -1.109 175.922 176.870 0.269 0.000 1.033 180 L CA -0.429 54.543 54.840 0.221 0.000 0.807 180 L CB 0.899 43.075 42.059 0.196 0.000 1.209 180 L HN 0.527 nan 8.230 nan 0.000 0.423 181 I N 5.397 126.149 120.570 0.303 0.000 2.436 181 I HA 0.410 4.571 4.170 -0.015 0.000 0.289 181 I C -0.509 175.806 176.117 0.331 0.000 1.010 181 I CA -0.430 61.072 61.300 0.337 0.000 1.098 181 I CB 1.507 39.779 38.000 0.453 0.000 1.266 181 I HN 0.669 nan 8.210 nan 0.000 0.434 182 N N 5.085 123.977 118.700 0.320 0.000 2.430 182 N HA 0.728 5.458 4.740 -0.015 0.000 0.290 182 N C -1.669 173.995 175.510 0.257 0.000 1.063 182 N CA -0.120 53.139 53.050 0.349 0.000 0.883 182 N CB 2.625 41.372 38.487 0.434 0.000 1.465 182 N HN 0.756 nan 8.380 nan 0.000 0.493 183 A N 2.485 125.455 122.820 0.249 0.000 2.498 183 A HA 0.754 5.065 4.320 -0.015 0.000 0.298 183 A C -1.512 176.215 177.584 0.238 0.000 1.075 183 A CA -0.621 51.511 52.037 0.160 0.000 0.714 183 A CB 2.015 21.121 19.000 0.176 0.000 1.299 183 A HN 0.413 nan 8.150 nan 0.000 0.407 184 V N 1.334 121.407 119.914 0.266 0.000 2.891 184 V HA 0.663 4.774 4.120 -0.015 0.000 0.304 184 V C -2.177 174.207 176.094 0.483 0.000 1.171 184 V CA -0.474 62.069 62.300 0.404 0.000 0.943 184 V CB 1.893 34.017 31.823 0.502 0.000 1.037 184 V HN 1.286 nan 8.190 nan 0.000 0.427 185 Y N 6.675 127.171 120.300 0.327 0.000 2.393 185 Y HA 0.802 5.343 4.550 -0.015 0.000 0.341 185 Y C -1.591 174.518 175.900 0.348 0.000 0.988 185 Y CA -1.197 57.082 58.100 0.298 0.000 1.078 185 Y CB 2.009 40.550 38.460 0.134 0.000 1.203 185 Y HN 0.711 nan 8.280 nan 0.000 0.453 186 F N 6.397 125.977 119.950 -0.617 0.000 2.569 186 F HA 0.610 5.128 4.527 -0.016 0.000 0.312 186 F C -1.568 173.699 175.800 -0.888 0.000 1.109 186 F CA -0.708 56.958 58.000 -0.556 0.000 0.919 186 F CB 1.439 40.190 39.000 -0.416 0.000 1.211 186 F HN 0.537 nan 8.300 nan 0.000 0.446 187 K N 4.020 123.682 120.400 -1.231 0.000 2.535 187 K HA 0.692 5.003 4.320 -0.015 0.000 0.251 187 K C -1.350 174.573 176.600 -1.129 0.000 0.942 187 K CA -0.767 54.968 56.287 -0.920 0.000 0.798 187 K CB 1.998 34.236 32.500 -0.437 0.000 1.267 187 K HN 0.887 nan 8.250 nan 0.000 0.434 188 G N 2.063 110.248 108.800 -1.026 0.000 2.481 188 G HA2 0.344 4.295 3.960 -0.015 0.000 0.315 188 G HA3 0.344 4.295 3.960 -0.015 0.000 0.315 188 G C -1.252 173.362 174.900 -0.476 0.000 1.231 188 G CA -0.912 43.595 45.100 -0.988 0.000 0.968 188 G HN 0.708 nan 8.290 nan 0.000 0.482 189 N N 0.155 118.733 118.700 -0.203 0.000 2.444 189 N HA 0.213 4.944 4.740 -0.015 0.000 0.271 189 N C -0.532 175.079 175.510 0.170 0.000 1.069 189 N CA -0.370 52.647 53.050 -0.055 0.000 0.965 189 N CB 1.213 39.701 38.487 0.002 0.000 1.092 189 N HN 0.537 nan 8.380 nan 0.000 0.476 190 W N 1.843 123.297 121.300 0.256 0.000 2.181 190 W HA 0.053 4.704 4.660 -0.014 0.000 0.335 190 W C 1.762 178.317 176.519 0.061 0.000 1.310 190 W CA -0.519 56.914 57.345 0.148 0.000 1.226 190 W CB 0.645 30.152 29.460 0.078 0.000 1.155 190 W HN 0.569 nan 8.180 nan 0.000 0.565 191 K N 1.225 121.796 120.400 0.286 0.000 2.103 191 K HA -0.171 4.140 4.320 -0.015 0.000 0.207 191 K C 0.735 177.337 176.600 0.002 0.000 1.048 191 K CA 1.316 57.669 56.287 0.111 0.000 0.930 191 K CB -0.021 32.511 32.500 0.053 0.000 0.716 191 K HN 0.251 nan 8.250 nan 0.000 0.444 192 S N 1.426 117.076 115.700 -0.084 0.000 2.667 192 S HA 0.091 4.552 4.470 -0.015 0.000 0.304 192 S C -0.876 173.601 174.600 -0.205 0.000 1.135 192 S CA -1.026 57.040 58.200 -0.223 0.000 1.125 192 S CB 0.866 63.782 63.200 -0.474 0.000 0.996 192 S HN 0.372 nan 8.310 nan 0.000 0.474 193 Q N 3.666 123.435 119.800 -0.052 0.000 2.428 193 Q HA 0.199 4.530 4.340 -0.015 0.000 0.276 193 Q C -1.060 174.866 176.000 -0.123 0.000 1.059 193 Q CA 0.218 56.064 55.803 0.072 0.000 0.923 193 Q CB 0.245 29.044 28.738 0.101 0.000 1.283 193 Q HN 0.585 nan 8.270 nan 0.000 0.447 194 F N 0.745 120.723 119.950 0.046 0.000 2.384 194 F HA 0.361 4.879 4.527 -0.016 0.000 0.338 194 F C 0.672 176.492 175.800 0.034 0.000 1.103 194 F CA -0.769 57.227 58.000 -0.007 0.000 1.157 194 F CB 1.148 40.144 39.000 -0.008 0.000 1.167 194 F HN 0.372 nan 8.300 nan 0.000 0.529 195 R N 4.307 124.915 120.500 0.180 0.000 2.265 195 R HA 0.176 4.507 4.340 -0.015 0.000 0.314 195 R C -1.650 174.744 176.300 0.155 0.000 1.053 195 R CA -1.497 54.686 56.100 0.138 0.000 0.931 195 R CB 0.732 31.087 30.300 0.092 0.000 1.024 195 R HN 0.367 nan 8.270 nan 0.000 0.457 196 P HA -0.189 nan 4.420 nan 0.000 0.220 196 P C 0.263 177.622 177.300 0.099 0.000 1.148 196 P CA 1.220 64.386 63.100 0.109 0.000 0.803 196 P CB 0.375 32.127 31.700 0.087 0.000 0.782 197 E N -0.151 120.104 120.200 0.092 0.000 2.409 197 E HA -0.108 4.232 4.350 -0.015 0.000 0.198 197 E C 1.126 177.785 176.600 0.098 0.000 1.024 197 E CA 0.697 57.147 56.400 0.083 0.000 0.861 197 E CB -1.555 28.185 29.700 0.067 0.000 0.788 197 E HN 0.284 nan 8.360 nan 0.000 0.521 198 N N 0.322 119.100 118.700 0.130 0.000 2.280 198 N HA 0.031 4.762 4.740 -0.015 0.000 0.192 198 N C -0.462 175.147 175.510 0.164 0.000 1.109 198 N CA 0.249 53.395 53.050 0.160 0.000 0.855 198 N CB 0.454 39.097 38.487 0.259 0.000 0.974 198 N HN 0.026 nan 8.380 nan 0.000 0.482 199 T N 2.318 116.954 114.554 0.137 0.000 2.780 199 T HA 0.411 4.752 4.350 -0.015 0.000 0.294 199 T C 0.425 175.207 174.700 0.137 0.000 0.949 199 T CA -0.261 61.909 62.100 0.116 0.000 1.074 199 T CB 0.989 69.908 68.868 0.084 0.000 0.910 199 T HN 0.091 nan 8.240 nan 0.000 0.501 200 R N 1.569 122.184 120.500 0.192 0.000 2.799 200 R HA 0.497 4.828 4.340 -0.015 0.000 0.270 200 R C -0.852 175.652 176.300 0.341 0.000 1.010 200 R CA -1.080 55.167 56.100 0.246 0.000 0.916 200 R CB 0.909 31.383 30.300 0.289 0.000 1.228 200 R HN 0.398 nan 8.270 nan 0.000 0.469 201 T N 1.829 116.538 114.554 0.259 0.000 2.834 201 T HA 0.326 4.667 4.350 -0.015 0.000 0.298 201 T C -0.653 174.255 174.700 0.348 0.000 0.966 201 T CA 0.432 62.684 62.100 0.253 0.000 1.141 201 T CB -0.081 68.867 68.868 0.134 0.000 0.905 201 T HN 0.161 nan 8.240 nan 0.000 0.535 202 F N 1.154 121.159 119.950 0.092 0.000 2.611 202 F HA 0.527 5.046 4.527 -0.013 0.000 0.324 202 F C 0.634 176.498 175.800 0.107 0.000 1.061 202 F CA -1.326 56.728 58.000 0.090 0.000 0.954 202 F CB 1.736 40.801 39.000 0.108 0.000 1.301 202 F HN 0.544 nan 8.300 nan 0.000 0.482 203 S N 1.085 116.927 115.700 0.237 0.000 2.554 203 S HA 0.636 5.097 4.470 -0.015 0.000 0.278 203 S C -1.013 173.753 174.600 0.276 0.000 1.242 203 S CA -0.442 57.884 58.200 0.210 0.000 1.051 203 S CB 1.078 64.343 63.200 0.108 0.000 0.986 203 S HN 0.443 nan 8.310 nan 0.000 0.502 204 F N 1.838 121.860 119.950 0.120 0.000 2.467 204 F HA 0.482 5.002 4.527 -0.012 0.000 0.336 204 F C -0.330 175.527 175.800 0.095 0.000 1.123 204 F CA -0.494 57.576 58.000 0.117 0.000 0.964 204 F CB 1.703 40.766 39.000 0.104 0.000 1.136 204 F HN 0.636 nan 8.300 nan 0.000 0.447 205 T N 6.693 121.144 114.554 -0.171 0.000 2.762 205 T HA 0.263 4.604 4.350 -0.015 0.000 0.303 205 T C 0.011 174.700 174.700 -0.019 0.000 0.977 205 T CA -0.685 61.391 62.100 -0.040 0.000 0.961 205 T CB 0.245 69.059 68.868 -0.089 0.000 0.944 205 T HN 0.468 nan 8.240 nan 0.000 0.481 206 K N 2.036 122.553 120.400 0.194 0.000 2.230 206 K HA 0.100 4.411 4.320 -0.015 0.000 0.253 206 K C 0.455 177.104 176.600 0.081 0.000 1.008 206 K CA -0.659 55.744 56.287 0.193 0.000 0.910 206 K CB 0.495 33.101 32.500 0.176 0.000 0.994 206 K HN 0.367 nan 8.250 nan 0.000 0.495 207 D N 1.282 121.718 120.400 0.060 0.000 2.371 207 D HA -0.096 4.534 4.640 -0.015 0.000 0.221 207 D C 0.631 176.952 176.300 0.035 0.000 0.986 207 D CA 0.955 54.978 54.000 0.039 0.000 0.899 207 D CB -0.064 40.759 40.800 0.038 0.000 0.902 207 D HN 0.502 nan 8.370 nan 0.000 0.530 208 D N -0.367 120.062 120.400 0.049 0.000 2.358 208 D HA 0.002 4.633 4.640 -0.015 0.000 0.224 208 D C 0.327 176.655 176.300 0.045 0.000 1.123 208 D CA -0.068 53.961 54.000 0.048 0.000 0.833 208 D CB -0.207 40.632 40.800 0.065 0.000 0.946 208 D HN 0.062 nan 8.370 nan 0.000 0.505 209 E N -1.128 119.096 120.200 0.040 0.000 3.916 209 E HA -0.225 4.116 4.350 -0.015 0.000 0.331 209 E C -0.303 176.325 176.600 0.047 0.000 0.729 209 E CA 0.989 57.407 56.400 0.030 0.000 1.222 209 E CB -1.714 27.997 29.700 0.017 0.000 1.633 209 E HN 0.561 nan 8.360 nan 0.000 0.437 210 S N 0.486 116.228 115.700 0.071 0.000 2.593 210 S HA 0.393 4.854 4.470 -0.015 0.000 0.269 210 S C 0.060 174.727 174.600 0.112 0.000 1.334 210 S CA -0.432 57.819 58.200 0.085 0.000 1.015 210 S CB 1.799 65.058 63.200 0.098 0.000 0.912 210 S HN 0.206 nan 8.310 nan 0.000 0.541 211 E N -0.128 120.138 120.200 0.110 0.000 2.238 211 E HA 0.626 4.967 4.350 -0.015 0.000 0.267 211 E C -1.277 175.412 176.600 0.149 0.000 0.887 211 E CA -0.942 55.541 56.400 0.139 0.000 0.769 211 E CB 2.200 31.958 29.700 0.097 0.000 1.187 211 E HN 0.519 nan 8.360 nan 0.000 0.416 212 V N 1.885 121.918 119.914 0.198 0.000 2.962 212 V HA 0.344 4.455 4.120 -0.015 0.000 0.313 212 V C -1.514 174.681 176.094 0.169 0.000 1.099 212 V CA -0.661 61.730 62.300 0.152 0.000 0.971 212 V CB 2.125 34.020 31.823 0.119 0.000 1.028 212 V HN 0.563 nan 8.190 nan 0.000 0.430 213 Q N 4.604 124.479 119.800 0.126 0.000 2.256 213 Q HA 0.580 4.911 4.340 -0.015 0.000 0.254 213 Q C -0.720 175.358 176.000 0.129 0.000 0.916 213 Q CA -0.142 55.743 55.803 0.135 0.000 0.932 213 Q CB 1.566 30.364 28.738 0.100 0.000 1.207 213 Q HN 0.816 nan 8.270 nan 0.000 0.426 214 I N -1.058 119.612 120.570 0.166 0.000 3.074 214 I HA 0.582 4.743 4.170 -0.015 0.000 0.310 214 I C -2.777 173.435 176.117 0.160 0.000 1.153 214 I CA -3.061 58.319 61.300 0.134 0.000 0.993 214 I CB 1.625 39.684 38.000 0.098 0.000 1.237 214 I HN 0.197 nan 8.210 nan 0.000 0.443 215 P HA 0.348 nan 4.420 nan 0.000 0.281 215 P C -0.844 176.507 177.300 0.086 0.000 1.286 215 P CA -0.013 63.156 63.100 0.115 0.000 0.772 215 P CB 0.597 32.346 31.700 0.081 0.000 0.862 216 M N 5.474 125.122 119.600 0.080 0.000 2.063 216 M HA 0.311 4.782 4.480 -0.015 0.000 0.348 216 M C -0.448 175.797 176.300 -0.092 0.000 1.180 216 M CA -0.317 54.933 55.300 -0.084 0.000 1.059 216 M CB 0.067 32.393 32.600 -0.457 0.000 1.544 216 M HN 0.230 nan 8.290 nan 0.000 0.447 217 M N 4.108 123.623 119.600 -0.142 0.000 2.240 217 M HA 0.248 4.719 4.480 -0.015 0.000 0.333 217 M C -0.985 175.302 176.300 -0.022 0.000 1.110 217 M CA -0.032 55.174 55.300 -0.157 0.000 1.173 217 M CB 0.600 32.843 32.600 -0.595 0.000 1.458 217 M HN 0.679 nan 8.290 nan 0.000 0.458 218 Y N 1.828 122.161 120.300 0.055 0.000 2.470 218 Y HA 0.497 5.039 4.550 -0.014 0.000 0.341 218 Y C -1.304 174.651 175.900 0.091 0.000 1.021 218 Y CA -0.641 57.424 58.100 -0.058 0.000 1.025 218 Y CB 1.550 39.845 38.460 -0.274 0.000 1.266 218 Y HN 0.742 nan 8.280 nan 0.000 0.448 219 Q N 4.074 123.291 119.800 -0.971 0.000 2.522 219 Q HA 0.349 4.680 4.340 -0.015 0.000 0.285 219 Q C -2.157 173.235 176.000 -1.014 0.000 0.982 219 Q CA -1.179 54.004 55.803 -1.033 0.000 0.805 219 Q CB 2.214 30.513 28.738 -0.731 0.000 1.457 219 Q HN 0.764 nan 8.270 nan 0.000 0.394 220 Q N 0.569 119.975 119.800 -0.656 0.000 2.340 220 Q HA 0.678 5.009 4.340 -0.015 0.000 0.259 220 Q C -1.038 174.815 176.000 -0.246 0.000 0.964 220 Q CA -0.200 55.395 55.803 -0.346 0.000 0.900 220 Q CB 1.383 30.023 28.738 -0.163 0.000 1.228 220 Q HN 0.834 nan 8.270 nan 0.000 0.449 221 G N 2.391 111.126 108.800 -0.109 0.000 2.663 221 G HA2 0.218 4.169 3.960 -0.015 0.000 0.299 221 G HA3 0.218 4.169 3.960 -0.015 0.000 0.299 221 G C -1.397 173.346 174.900 -0.262 0.000 1.372 221 G CA -0.625 44.320 45.100 -0.257 0.000 0.781 221 G HN 0.482 nan 8.290 nan 0.000 0.491 222 E N 0.249 120.146 120.200 -0.505 0.000 2.152 222 E HA 0.487 4.828 4.350 -0.015 0.000 0.285 222 E C -1.094 175.097 176.600 -0.681 0.000 1.043 222 E CA 0.237 56.367 56.400 -0.449 0.000 0.839 222 E CB 1.070 30.538 29.700 -0.387 0.000 1.069 222 E HN 0.257 nan 8.360 nan 0.000 0.399 223 F N 1.086 120.829 119.950 -0.346 0.000 2.664 223 F HA 0.381 4.900 4.527 -0.013 0.000 0.329 223 F C -0.405 175.196 175.800 -0.332 0.000 1.090 223 F CA -1.147 56.683 58.000 -0.285 0.000 0.978 223 F CB 1.100 39.994 39.000 -0.177 0.000 1.378 223 F HN 0.241 nan 8.300 nan 0.000 0.495 224 Y N 0.624 121.056 120.300 0.220 0.000 2.328 224 Y HA 0.430 4.971 4.550 -0.015 0.000 0.337 224 Y C -0.967 175.069 175.900 0.227 0.000 1.008 224 Y CA -0.682 57.525 58.100 0.177 0.000 1.129 224 Y CB 1.075 39.614 38.460 0.132 0.000 1.185 224 Y HN 0.398 nan 8.280 nan 0.000 0.476 225 Y N 2.017 122.426 120.300 0.182 0.000 2.421 225 Y HA 0.784 5.324 4.550 -0.016 0.000 0.339 225 Y C -0.516 175.440 175.900 0.093 0.000 0.996 225 Y CA -0.995 57.164 58.100 0.099 0.000 1.046 225 Y CB 1.878 40.348 38.460 0.017 0.000 1.226 225 Y HN 0.675 nan 8.280 nan 0.000 0.445 226 G N 3.953 112.417 108.800 -0.559 0.000 2.672 226 G HA2 0.582 4.533 3.960 -0.015 0.000 0.292 226 G HA3 0.582 4.533 3.960 -0.015 0.000 0.292 226 G C -1.860 172.521 174.900 -0.864 0.000 1.375 226 G CA -1.003 43.742 45.100 -0.592 0.000 0.890 226 G HN 0.585 nan 8.290 nan 0.000 0.476 227 E N -0.552 119.128 120.200 -0.866 0.000 2.212 227 E HA 0.651 4.992 4.350 -0.015 0.000 0.268 227 E C -1.516 174.532 176.600 -0.920 0.000 0.902 227 E CA -0.440 55.576 56.400 -0.640 0.000 0.779 227 E CB 2.487 31.976 29.700 -0.352 0.000 1.172 227 E HN 0.299 nan 8.360 nan 0.000 0.409 228 F N 0.121 119.743 119.950 -0.547 0.000 2.613 228 F HA 0.258 4.775 4.527 -0.016 0.000 0.310 228 F C 0.203 175.717 175.800 -0.476 0.000 1.085 228 F CA -0.936 56.724 58.000 -0.567 0.000 0.945 228 F CB 2.092 40.581 39.000 -0.851 0.000 1.298 228 F HN 0.250 nan 8.300 nan 0.000 0.455 229 S N 1.205 116.907 115.700 0.003 0.000 2.528 229 S HA 0.090 4.551 4.470 -0.015 0.000 0.277 229 S C 0.801 175.569 174.600 0.280 0.000 1.297 229 S CA -0.621 57.634 58.200 0.093 0.000 1.052 229 S CB 0.347 63.601 63.200 0.090 0.000 0.917 229 S HN 0.697 nan 8.310 nan 0.000 0.492 230 D N 3.335 123.927 120.400 0.320 0.000 2.363 230 D HA 0.084 4.715 4.640 -0.015 0.000 0.226 230 D C 1.347 177.767 176.300 0.201 0.000 1.020 230 D CA 0.818 55.035 54.000 0.361 0.000 0.892 230 D CB -0.479 40.482 40.800 0.268 0.000 0.900 230 D HN 0.954 nan 8.370 nan 0.000 0.531 231 G N 0.753 109.649 108.800 0.159 0.000 2.232 231 G HA2 -0.366 3.585 3.960 -0.015 0.000 0.226 231 G HA3 -0.366 3.585 3.960 -0.015 0.000 0.226 231 G C 1.179 176.121 174.900 0.070 0.000 0.996 231 G CA 0.623 45.786 45.100 0.104 0.000 0.626 231 G HN 0.557 nan 8.290 nan 0.000 0.509 232 S N 0.400 116.142 115.700 0.070 0.000 2.515 232 S HA 0.065 4.526 4.470 -0.015 0.000 0.231 232 S C 1.323 175.947 174.600 0.040 0.000 0.987 232 S CA 1.259 59.489 58.200 0.049 0.000 0.936 232 S CB -0.452 62.777 63.200 0.048 0.000 0.766 232 S HN 0.908 nan 8.310 nan 0.000 0.528 233 N N 0.804 119.530 118.700 0.044 0.000 2.809 233 N HA -0.185 4.546 4.740 -0.015 0.000 0.244 233 N C -0.589 174.936 175.510 0.026 0.000 1.018 233 N CA 1.152 54.221 53.050 0.032 0.000 0.917 233 N CB -1.029 37.474 38.487 0.025 0.000 1.130 233 N HN 0.705 nan 8.380 nan 0.000 0.591 234 E N 0.612 120.830 120.200 0.029 0.000 2.410 234 E HA 0.369 4.710 4.350 -0.015 0.000 0.255 234 E C 0.473 177.086 176.600 0.021 0.000 1.194 234 E CA 0.034 56.448 56.400 0.023 0.000 0.955 234 E CB 0.412 30.127 29.700 0.025 0.000 0.988 234 E HN 0.304 nan 8.360 nan 0.000 0.461 235 A N 0.884 123.714 122.820 0.016 0.000 2.520 235 A HA 0.373 4.684 4.320 -0.015 0.000 0.245 235 A C 1.285 178.879 177.584 0.016 0.000 1.072 235 A CA 0.549 52.594 52.037 0.013 0.000 0.761 235 A CB -0.640 18.366 19.000 0.009 0.000 1.004 235 A HN 0.782 nan 8.150 nan 0.000 0.499 236 G N 2.308 111.117 108.800 0.015 0.000 2.435 236 G HA2 -0.146 3.805 3.960 -0.015 0.000 0.245 236 G HA3 -0.146 3.805 3.960 -0.015 0.000 0.245 236 G C 1.300 176.219 174.900 0.032 0.000 1.073 236 G CA 0.617 45.729 45.100 0.019 0.000 0.638 236 G HN 2.278 nan 8.290 nan 0.000 0.521 237 G N 1.402 110.226 108.800 0.039 0.000 2.452 237 G HA2 0.402 4.353 3.960 -0.015 0.000 0.290 237 G HA3 0.402 4.353 3.960 -0.015 0.000 0.290 237 G C 0.345 175.292 174.900 0.077 0.000 0.717 237 G CA 1.050 46.188 45.100 0.063 0.000 1.967 237 G HN 1.838 nan 8.290 nan 0.000 0.471 238 I N -0.356 120.267 120.570 0.087 0.000 3.102 238 I HA 0.855 5.016 4.170 -0.015 0.000 0.310 238 I C -0.872 175.338 176.117 0.154 0.000 1.246 238 I CA -1.965 59.377 61.300 0.069 0.000 0.979 238 I CB 2.259 40.245 38.000 -0.025 0.000 1.267 238 I HN 0.268 nan 8.210 nan 0.000 0.451 239 Y N 0.677 121.036 120.300 0.097 0.000 2.570 239 Y HA 0.734 5.274 4.550 -0.016 0.000 0.345 239 Y C -1.051 174.887 175.900 0.064 0.000 1.014 239 Y CA -1.041 57.107 58.100 0.080 0.000 1.063 239 Y CB 1.156 39.659 38.460 0.071 0.000 1.272 239 Y HN 0.606 nan 8.280 nan 0.000 0.477 240 Q N 1.389 121.299 119.800 0.184 0.000 2.235 240 Q HA 0.711 5.042 4.340 -0.015 0.000 0.256 240 Q C -1.424 174.584 176.000 0.013 0.000 0.951 240 Q CA -1.297 54.519 55.803 0.021 0.000 0.890 240 Q CB 2.848 31.656 28.738 0.117 0.000 1.279 240 Q HN 0.619 nan 8.270 nan 0.000 0.444 241 V N 2.950 122.785 119.914 -0.131 0.000 2.487 241 V HA 0.437 4.548 4.120 -0.015 0.000 0.298 241 V C -1.153 174.891 176.094 -0.083 0.000 1.028 241 V CA -0.757 61.430 62.300 -0.189 0.000 0.860 241 V CB 1.642 33.233 31.823 -0.387 0.000 0.991 241 V HN 0.539 nan 8.190 nan 0.000 0.427 242 L N 4.163 125.379 121.223 -0.012 0.000 2.356 242 L HA 0.651 4.982 4.340 -0.015 0.000 0.277 242 L C -0.448 176.483 176.870 0.102 0.000 0.996 242 L CA 0.026 54.915 54.840 0.082 0.000 0.822 242 L CB 1.809 43.874 42.059 0.011 0.000 1.256 242 L HN 0.785 nan 8.230 nan 0.000 0.413 243 E N 5.314 125.639 120.200 0.210 0.000 2.145 243 E HA 0.483 4.824 4.350 -0.015 0.000 0.270 243 E C -1.355 175.437 176.600 0.321 0.000 0.906 243 E CA -0.531 56.012 56.400 0.239 0.000 0.761 243 E CB 1.091 30.940 29.700 0.247 0.000 1.116 243 E HN 0.648 nan 8.360 nan 0.000 0.408 244 I N 6.468 127.169 120.570 0.219 0.000 2.330 244 I HA 0.325 4.486 4.170 -0.015 0.000 0.289 244 I C -2.247 173.930 176.117 0.100 0.000 1.001 244 I CA -2.500 58.888 61.300 0.147 0.000 1.193 244 I CB 1.340 39.280 38.000 -0.100 0.000 1.345 244 I HN 0.314 nan 8.210 nan 0.000 0.461 245 P HA 0.160 nan 4.420 nan 0.000 0.276 245 P C -1.111 176.297 177.300 0.181 0.000 1.230 245 P CA 0.028 63.222 63.100 0.157 0.000 0.776 245 P CB 0.345 32.148 31.700 0.172 0.000 0.888 246 Y N 0.066 120.559 120.300 0.322 0.000 2.316 246 Y HA 0.197 4.738 4.550 -0.015 0.000 0.324 246 Y C 1.467 177.485 175.900 0.197 0.000 1.267 246 Y CA -0.542 57.719 58.100 0.268 0.000 1.311 246 Y CB 0.512 39.093 38.460 0.202 0.000 1.267 246 Y HN 0.333 nan 8.280 nan 0.000 0.516 247 E N 0.858 121.268 120.200 0.350 0.000 2.534 247 E HA 0.165 4.506 4.350 -0.015 0.000 0.264 247 E C 0.915 177.645 176.600 0.216 0.000 0.981 247 E CA 1.431 57.959 56.400 0.214 0.000 0.948 247 E CB 0.009 29.799 29.700 0.148 0.000 0.934 247 E HN 0.746 nan 8.360 nan 0.000 0.459 248 G N 3.986 112.880 108.800 0.157 0.000 2.213 248 G HA2 -0.299 3.652 3.960 -0.015 0.000 0.236 248 G HA3 -0.299 3.652 3.960 -0.015 0.000 0.236 248 G C 0.518 175.513 174.900 0.158 0.000 0.991 248 G CA 0.293 45.482 45.100 0.149 0.000 0.629 248 G HN 0.724 nan 8.290 nan 0.000 0.517 249 D N -0.691 119.817 120.400 0.179 0.000 2.946 249 D HA -0.161 4.470 4.640 -0.015 0.000 0.202 249 D C 1.239 177.637 176.300 0.164 0.000 1.068 249 D CA 1.832 55.931 54.000 0.164 0.000 1.011 249 D CB -0.967 39.908 40.800 0.125 0.000 1.105 249 D HN 0.724 nan 8.370 nan 0.000 0.425 250 E N -0.535 119.776 120.200 0.185 0.000 2.127 250 E HA 0.050 4.391 4.350 -0.015 0.000 0.191 250 E C 1.027 177.727 176.600 0.166 0.000 0.964 250 E CA 0.300 56.797 56.400 0.162 0.000 0.832 250 E CB 0.739 30.541 29.700 0.171 0.000 0.790 250 E HN 0.232 nan 8.360 nan 0.000 0.465 251 I N 1.329 122.035 120.570 0.225 0.000 2.498 251 I HA 0.203 4.364 4.170 -0.015 0.000 0.301 251 I C 0.297 176.637 176.117 0.372 0.000 0.984 251 I CA -0.380 61.056 61.300 0.227 0.000 1.204 251 I CB 1.379 39.440 38.000 0.102 0.000 1.362 251 I HN -0.062 nan 8.210 nan 0.000 0.471 252 S N 5.226 121.113 115.700 0.311 0.000 2.579 252 S HA 0.679 5.140 4.470 -0.015 0.000 0.272 252 S C -0.787 173.952 174.600 0.232 0.000 1.141 252 S CA -0.937 57.410 58.200 0.245 0.000 0.843 252 S CB 2.431 65.730 63.200 0.165 0.000 1.122 252 S HN 0.612 nan 8.310 nan 0.000 0.468 253 M N 2.941 122.639 119.600 0.163 0.000 2.180 253 M HA 0.565 5.036 4.480 -0.015 0.000 0.350 253 M C -1.087 175.327 176.300 0.190 0.000 1.125 253 M CA -0.570 54.869 55.300 0.233 0.000 1.031 253 M CB 1.193 33.986 32.600 0.322 0.000 1.623 253 M HN 0.918 nan 8.290 nan 0.000 0.451 254 M N 6.592 126.303 119.600 0.184 0.000 2.149 254 M HA 0.489 4.960 4.480 -0.015 0.000 0.342 254 M C -2.095 174.291 176.300 0.143 0.000 1.068 254 M CA -0.579 54.806 55.300 0.141 0.000 0.991 254 M CB 0.842 33.527 32.600 0.141 0.000 1.596 254 M HN 0.751 nan 8.290 nan 0.000 0.439 255 L N 5.617 126.894 121.223 0.089 0.000 2.317 255 L HA 0.679 5.010 4.340 -0.015 0.000 0.281 255 L C -0.958 175.920 176.870 0.013 0.000 1.024 255 L CA -1.055 53.849 54.840 0.106 0.000 0.810 255 L CB 1.850 43.891 42.059 -0.031 0.000 1.240 255 L HN 0.413 nan 8.230 nan 0.000 0.427 256 V N 4.234 124.204 119.914 0.093 0.000 2.444 256 V HA 0.446 4.557 4.120 -0.015 0.000 0.294 256 V C -0.605 175.530 176.094 0.068 0.000 1.022 256 V CA -0.469 61.808 62.300 -0.039 0.000 0.850 256 V CB 1.993 33.692 31.823 -0.207 0.000 0.992 256 V HN 0.452 nan 8.190 nan 0.000 0.426 257 L N 5.516 126.776 121.223 0.061 0.000 2.406 257 L HA 0.652 4.983 4.340 -0.015 0.000 0.270 257 L C 0.478 177.443 176.870 0.159 0.000 0.982 257 L CA 0.169 55.046 54.840 0.062 0.000 0.843 257 L CB 2.046 44.092 42.059 -0.022 0.000 1.225 257 L HN 0.801 nan 8.230 nan 0.000 0.412 258 S N 4.572 120.383 115.700 0.185 0.000 2.596 258 S HA 0.390 4.851 4.470 -0.015 0.000 0.260 258 S C 0.431 175.207 174.600 0.293 0.000 1.336 258 S CA -0.515 57.823 58.200 0.229 0.000 0.993 258 S CB 0.636 63.939 63.200 0.172 0.000 0.923 258 S HN 0.811 nan 8.310 nan 0.000 0.567 259 R N 0.419 121.030 120.500 0.186 0.000 2.784 259 R HA 0.046 4.377 4.340 -0.015 0.000 0.266 259 R C 1.419 177.696 176.300 -0.039 0.000 1.044 259 R CA 0.140 56.301 56.100 0.102 0.000 1.151 259 R CB 0.083 30.422 30.300 0.065 0.000 1.037 259 R HN 0.881 nan 8.270 nan 0.000 0.478 260 Q N 0.612 120.305 119.800 -0.178 0.000 2.181 260 Q HA -0.186 4.145 4.340 -0.015 0.000 0.205 260 Q C 1.307 177.086 176.000 -0.368 0.000 0.980 260 Q CA 1.808 57.308 55.803 -0.505 0.000 0.862 260 Q CB 0.136 28.684 28.738 -0.317 0.000 0.905 260 Q HN 0.617 nan 8.270 nan 0.000 0.429 261 E N -0.241 119.853 120.200 -0.176 0.000 2.479 261 E HA 0.019 4.360 4.350 -0.015 0.000 0.193 261 E C 0.017 176.572 176.600 -0.075 0.000 1.049 261 E CA 0.177 56.508 56.400 -0.116 0.000 0.870 261 E CB 0.286 29.945 29.700 -0.068 0.000 0.944 261 E HN 0.027 nan 8.360 nan 0.000 0.492 262 V N 3.006 122.884 119.914 -0.060 0.000 2.472 262 V HA 0.326 4.437 4.120 -0.015 0.000 0.290 262 V C -2.338 173.770 176.094 0.023 0.000 1.037 262 V CA -2.140 60.158 62.300 -0.003 0.000 0.908 262 V CB 1.477 33.319 31.823 0.033 0.000 0.985 262 V HN 0.009 nan 8.190 nan 0.000 0.454 263 P HA 0.143 nan 4.420 nan 0.000 0.272 263 P C 0.627 177.967 177.300 0.066 0.000 1.223 263 P CA -0.418 62.712 63.100 0.050 0.000 0.784 263 P CB 0.737 32.456 31.700 0.031 0.000 0.923 264 L N 3.410 124.684 121.223 0.084 0.000 2.079 264 L HA -0.168 4.162 4.340 -0.015 0.000 0.210 264 L C 2.060 178.955 176.870 0.041 0.000 1.081 264 L CA 2.238 57.123 54.840 0.074 0.000 0.752 264 L CB -1.619 40.496 42.059 0.094 0.000 0.896 264 L HN 0.426 nan 8.230 nan 0.000 0.433 265 A N -1.118 121.726 122.820 0.041 0.000 2.084 265 A HA -0.255 4.056 4.320 -0.015 0.000 0.221 265 A C 2.364 179.954 177.584 0.009 0.000 1.161 265 A CA 2.198 54.252 52.037 0.029 0.000 0.653 265 A CB -1.353 17.662 19.000 0.025 0.000 0.802 265 A HN 0.680 nan 8.150 nan 0.000 0.457 266 T N -2.453 112.104 114.554 0.006 0.000 2.951 266 T HA 0.053 4.394 4.350 -0.015 0.000 0.268 266 T C 1.690 176.369 174.700 -0.034 0.000 1.073 266 T CA 1.274 63.372 62.100 -0.003 0.000 1.134 266 T CB -0.322 68.552 68.868 0.011 0.000 0.884 266 T HN 0.339 nan 8.240 nan 0.000 0.479 267 L N -0.084 121.097 121.223 -0.071 0.000 2.249 267 L HA 0.215 4.546 4.340 -0.015 0.000 0.207 267 L C 2.868 179.636 176.870 -0.170 0.000 1.090 267 L CA 0.762 55.498 54.840 -0.174 0.000 0.802 267 L CB -0.383 41.503 42.059 -0.288 0.000 0.947 267 L HN 0.297 nan 8.230 nan 0.000 0.453 268 E N 0.634 120.776 120.200 -0.096 0.000 2.097 268 E HA -0.224 4.117 4.350 -0.015 0.000 0.196 268 E C -0.792 175.766 176.600 -0.070 0.000 1.000 268 E CA 1.376 57.734 56.400 -0.070 0.000 0.804 268 E CB -0.773 28.980 29.700 0.088 0.000 0.740 268 E HN 0.422 nan 8.360 nan 0.000 0.454 269 P HA -0.115 nan 4.420 nan 0.000 0.225 269 P C 0.660 177.916 177.300 -0.074 0.000 1.148 269 P CA 0.854 63.930 63.100 -0.040 0.000 0.779 269 P CB 0.116 31.800 31.700 -0.026 0.000 0.780 270 L N -1.944 119.213 121.223 -0.109 0.000 2.492 270 L HA -0.001 4.330 4.340 -0.015 0.000 0.223 270 L C 0.713 177.462 176.870 -0.201 0.000 1.132 270 L CA 0.534 55.300 54.840 -0.123 0.000 0.850 270 L CB -0.847 41.153 42.059 -0.098 0.000 0.966 270 L HN -0.242 nan 8.230 nan 0.000 0.454 271 V N 1.163 120.934 119.914 -0.238 0.000 2.446 271 V HA 0.129 4.240 4.120 -0.015 0.000 0.276 271 V C 0.224 176.174 176.094 -0.240 0.000 1.030 271 V CA 0.187 62.285 62.300 -0.337 0.000 1.033 271 V CB -0.068 31.465 31.823 -0.484 0.000 0.993 271 V HN 0.313 nan 8.190 nan 0.000 0.477 272 K N 2.720 122.943 120.400 -0.295 0.000 2.575 272 K HA 0.593 4.904 4.320 -0.015 0.000 0.279 272 K C 0.784 177.236 176.600 -0.246 0.000 0.969 272 K CA -0.220 55.940 56.287 -0.211 0.000 0.868 272 K CB 1.713 34.110 32.500 -0.173 0.000 1.457 272 K HN 0.393 nan 8.250 nan 0.000 0.426 273 A N 0.901 123.624 122.820 -0.161 0.000 1.948 273 A HA -0.256 4.055 4.320 -0.015 0.000 0.220 273 A C 2.008 179.481 177.584 -0.187 0.000 1.177 273 A CA 2.187 54.137 52.037 -0.145 0.000 0.636 273 A CB -0.467 18.478 19.000 -0.091 0.000 0.815 273 A HN 0.785 nan 8.150 nan 0.000 0.449 274 Q N -1.120 118.564 119.800 -0.193 0.000 2.079 274 Q HA -0.128 4.203 4.340 -0.015 0.000 0.200 274 Q C 1.958 177.778 176.000 -0.300 0.000 0.974 274 Q CA 1.456 57.143 55.803 -0.192 0.000 0.840 274 Q CB -0.260 28.390 28.738 -0.146 0.000 0.898 274 Q HN 0.474 nan 8.270 nan 0.000 0.430 275 L N 0.180 121.141 121.223 -0.437 0.000 1.989 275 L HA -0.187 4.144 4.340 -0.015 0.000 0.211 275 L C 2.282 178.494 176.870 -1.096 0.000 1.071 275 L CA 1.574 55.947 54.840 -0.778 0.000 0.749 275 L CB -0.755 40.765 42.059 -0.898 0.000 0.890 275 L HN 0.166 nan 8.230 nan 0.000 0.431 276 V N -0.604 118.791 119.914 -0.865 0.000 2.324 276 V HA -0.328 3.783 4.120 -0.015 0.000 0.250 276 V C 2.628 178.595 176.094 -0.212 0.000 1.060 276 V CA 1.921 63.934 62.300 -0.479 0.000 1.042 276 V CB -0.703 31.022 31.823 -0.163 0.000 0.650 276 V HN 0.440 nan 8.190 nan 0.000 0.450 277 E N 0.072 120.149 120.200 -0.204 0.000 2.058 277 E HA -0.232 4.109 4.350 -0.015 0.000 0.194 277 E C 2.262 178.817 176.600 -0.074 0.000 0.997 277 E CA 1.742 58.082 56.400 -0.101 0.000 0.801 277 E CB -0.310 29.332 29.700 -0.096 0.000 0.746 277 E HN 0.709 nan 8.360 nan 0.000 0.450 278 E N -0.896 119.206 120.200 -0.163 0.000 2.051 278 E HA -0.195 4.146 4.350 -0.015 0.000 0.192 278 E C 1.735 178.391 176.600 0.094 0.000 0.991 278 E CA 1.271 57.636 56.400 -0.059 0.000 0.799 278 E CB -0.185 29.440 29.700 -0.125 0.000 0.748 278 E HN 0.304 nan 8.360 nan 0.000 0.449 279 W N 0.493 121.715 121.300 -0.130 0.000 2.317 279 W HA -0.199 4.453 4.660 -0.014 0.000 0.318 279 W C 2.555 179.091 176.519 0.028 0.000 1.227 279 W CA 1.179 58.430 57.345 -0.156 0.000 1.269 279 W CB -1.475 27.840 29.460 -0.242 0.000 1.155 279 W HN 0.243 nan 8.180 nan 0.000 0.484 280 A N 0.488 123.450 122.820 0.236 0.000 1.917 280 A HA -0.245 4.066 4.320 -0.015 0.000 0.219 280 A C 1.961 179.601 177.584 0.093 0.000 1.182 280 A CA 2.088 54.200 52.037 0.124 0.000 0.633 280 A CB -0.927 18.112 19.000 0.064 0.000 0.819 280 A HN 0.342 nan 8.150 nan 0.000 0.448 281 N N -0.430 118.334 118.700 0.107 0.000 2.376 281 N HA -0.027 4.704 4.740 -0.015 0.000 0.177 281 N C 1.725 177.316 175.510 0.134 0.000 1.024 281 N CA 1.367 54.473 53.050 0.093 0.000 0.893 281 N CB -0.042 38.486 38.487 0.067 0.000 0.980 281 N HN 0.474 nan 8.380 nan 0.000 0.439 282 S N 0.618 116.452 115.700 0.223 0.000 2.439 282 S HA 0.027 4.488 4.470 -0.015 0.000 0.224 282 S C 1.184 175.904 174.600 0.200 0.000 1.029 282 S CA -0.182 58.153 58.200 0.225 0.000 0.946 282 S CB -0.115 63.285 63.200 0.334 0.000 0.797 282 S HN 0.223 nan 8.310 nan 0.000 0.504 283 V N 1.310 121.392 119.914 0.281 0.000 2.928 283 V HA 0.297 4.408 4.120 -0.015 0.000 0.307 283 V C -0.230 176.012 176.094 0.246 0.000 1.105 283 V CA -0.263 62.181 62.300 0.239 0.000 1.223 283 V CB 0.153 32.140 31.823 0.273 0.000 0.930 283 V HN 0.011 nan 8.190 nan 0.000 0.499 284 K N 2.602 123.150 120.400 0.248 0.000 2.371 284 K HA 0.463 4.774 4.320 -0.015 0.000 0.251 284 K C -0.675 176.048 176.600 0.204 0.000 0.934 284 K CA -0.878 55.549 56.287 0.232 0.000 0.798 284 K CB 2.054 34.635 32.500 0.134 0.000 1.204 284 K HN 0.908 nan 8.250 nan 0.000 0.427 285 K N 2.786 123.248 120.400 0.104 0.000 2.339 285 K HA 0.105 4.416 4.320 -0.015 0.000 0.286 285 K C -0.554 175.972 176.600 -0.124 0.000 1.050 285 K CA 0.233 56.385 56.287 -0.226 0.000 0.956 285 K CB 0.476 32.769 32.500 -0.346 0.000 0.990 285 K HN 0.694 nan 8.250 nan 0.000 0.475 286 Q N 2.348 122.059 119.800 -0.148 0.000 2.829 286 Q HA 0.227 4.558 4.340 -0.015 0.000 0.296 286 Q C -1.480 174.403 176.000 -0.195 0.000 0.893 286 Q CA -1.262 54.463 55.803 -0.130 0.000 0.772 286 Q CB 0.537 29.243 28.738 -0.054 0.000 1.489 286 Q HN 0.301 nan 8.270 nan 0.000 0.420 287 K N 0.960 121.164 120.400 -0.328 0.000 2.412 287 K HA 0.427 4.738 4.320 -0.015 0.000 0.281 287 K C -0.854 175.458 176.600 -0.480 0.000 1.027 287 K CA -0.058 55.906 56.287 -0.538 0.000 0.989 287 K CB 1.033 32.866 32.500 -1.111 0.000 0.935 287 K HN 0.364 nan 8.250 nan 0.000 0.475 288 V N 2.714 122.448 119.914 -0.300 0.000 2.789 288 V HA 0.188 4.299 4.120 -0.015 0.000 0.311 288 V C -0.567 175.340 176.094 -0.311 0.000 1.073 288 V CA -1.005 61.099 62.300 -0.326 0.000 0.921 288 V CB 2.080 33.649 31.823 -0.422 0.000 1.009 288 V HN 0.705 nan 8.190 nan 0.000 0.426 289 E N 1.899 121.961 120.200 -0.230 0.000 2.167 289 E HA 0.565 4.906 4.350 -0.015 0.000 0.284 289 E C -1.256 175.178 176.600 -0.278 0.000 1.016 289 E CA -0.272 56.000 56.400 -0.214 0.000 0.817 289 E CB 1.891 31.625 29.700 0.056 0.000 1.080 289 E HN 0.446 nan 8.360 nan 0.000 0.397 290 V N 4.643 124.263 119.914 -0.490 0.000 2.487 290 V HA 0.285 4.396 4.120 -0.015 0.000 0.298 290 V C -1.141 174.785 176.094 -0.279 0.000 1.028 290 V CA -0.817 61.249 62.300 -0.389 0.000 0.860 290 V CB 0.797 32.216 31.823 -0.673 0.000 0.991 290 V HN 0.597 nan 8.190 nan 0.000 0.427 291 Y N 5.493 125.731 120.300 -0.103 0.000 2.334 291 Y HA 0.734 5.278 4.550 -0.010 0.000 0.336 291 Y C -0.319 175.463 175.900 -0.197 0.000 0.960 291 Y CA -0.749 57.281 58.100 -0.117 0.000 1.164 291 Y CB 1.766 40.109 38.460 -0.194 0.000 1.155 291 Y HN 0.499 nan 8.280 nan 0.000 0.478 292 L N 6.855 128.004 121.223 -0.124 0.000 2.436 292 L HA 0.695 5.026 4.340 -0.015 0.000 0.268 292 L C -2.955 173.820 176.870 -0.158 0.000 0.974 292 L CA -2.664 52.055 54.840 -0.202 0.000 0.826 292 L CB 2.158 44.023 42.059 -0.324 0.000 1.291 292 L HN 0.233 nan 8.230 nan 0.000 0.406 293 P HA 0.178 nan 4.420 nan 0.000 0.271 293 P C -1.243 176.158 177.300 0.169 0.000 1.218 293 P CA -0.255 62.906 63.100 0.101 0.000 0.780 293 P CB 0.433 32.230 31.700 0.162 0.000 0.901 294 R N 4.102 124.649 120.500 0.078 0.000 2.316 294 R HA 0.415 4.746 4.340 -0.015 0.000 0.314 294 R C -0.805 175.597 176.300 0.171 0.000 1.069 294 R CA 0.039 56.170 56.100 0.051 0.000 0.959 294 R CB -0.485 29.821 30.300 0.010 0.000 0.987 294 R HN 0.537 nan 8.270 nan 0.000 0.446 295 F N -0.035 119.894 119.950 -0.035 0.000 2.713 295 F HA 0.478 4.997 4.527 -0.015 0.000 0.311 295 F C -1.473 174.275 175.800 -0.087 0.000 1.141 295 F CA -0.986 56.981 58.000 -0.055 0.000 0.939 295 F CB 1.528 40.492 39.000 -0.060 0.000 1.325 295 F HN 0.410 nan 8.300 nan 0.000 0.453 296 T N 0.183 114.758 114.554 0.035 0.000 2.887 296 T HA 0.783 5.124 4.350 -0.015 0.000 0.288 296 T C -1.592 173.076 174.700 -0.052 0.000 1.021 296 T CA -0.875 61.109 62.100 -0.193 0.000 1.000 296 T CB 1.641 70.344 68.868 -0.275 0.000 1.034 296 T HN 1.366 nan 8.240 nan 0.000 0.467 297 V N 1.763 121.549 119.914 -0.214 0.000 2.925 297 V HA 0.854 4.965 4.120 -0.015 0.000 0.311 297 V C -1.457 174.486 176.094 -0.252 0.000 1.104 297 V CA -0.661 61.576 62.300 -0.104 0.000 0.954 297 V CB 1.793 33.672 31.823 0.093 0.000 1.022 297 V HN 1.300 nan 8.190 nan 0.000 0.427 298 E N 4.570 124.712 120.200 -0.096 0.000 2.413 298 E HA 0.687 5.028 4.350 -0.015 0.000 0.277 298 E C -1.540 175.128 176.600 0.113 0.000 0.958 298 E CA -0.934 55.470 56.400 0.007 0.000 0.779 298 E CB 2.375 32.116 29.700 0.068 0.000 1.278 298 E HN 0.665 nan 8.360 nan 0.000 0.456 299 Q N 1.050 120.953 119.800 0.172 0.000 2.327 299 Q HA 0.193 4.524 4.340 -0.015 0.000 0.265 299 Q C -1.933 174.180 176.000 0.187 0.000 0.993 299 Q CA -0.559 55.350 55.803 0.175 0.000 0.885 299 Q CB 2.280 31.142 28.738 0.206 0.000 1.379 299 Q HN 0.666 nan 8.270 nan 0.000 0.408 300 E N 4.890 125.180 120.200 0.149 0.000 2.156 300 E HA 0.532 4.873 4.350 -0.015 0.000 0.279 300 E C -1.187 175.496 176.600 0.137 0.000 0.965 300 E CA -0.633 55.850 56.400 0.138 0.000 0.789 300 E CB 1.206 30.967 29.700 0.103 0.000 1.098 300 E HN 0.610 nan 8.360 nan 0.000 0.397 301 I N 2.341 123.017 120.570 0.177 0.000 2.569 301 I HA 0.418 4.578 4.170 -0.015 0.000 0.296 301 I C -1.013 175.167 176.117 0.106 0.000 1.028 301 I CA -0.891 60.489 61.300 0.133 0.000 1.082 301 I CB 1.913 39.998 38.000 0.143 0.000 1.264 301 I HN 0.470 nan 8.210 nan 0.000 0.429 302 D N 6.842 127.266 120.400 0.041 0.000 2.422 302 D HA 0.206 4.837 4.640 -0.015 0.000 0.227 302 D C 0.985 177.278 176.300 -0.011 0.000 1.190 302 D CA -0.049 53.955 54.000 0.006 0.000 0.905 302 D CB 0.937 41.713 40.800 -0.041 0.000 1.034 302 D HN 0.680 nan 8.370 nan 0.000 0.507 303 L N 3.399 124.643 121.223 0.035 0.000 2.201 303 L HA -0.128 4.203 4.340 -0.015 0.000 0.212 303 L C 2.418 179.276 176.870 -0.020 0.000 1.105 303 L CA 0.794 55.657 54.840 0.038 0.000 0.775 303 L CB -0.119 42.013 42.059 0.121 0.000 0.913 303 L HN 0.405 nan 8.230 nan 0.000 0.440 304 K N 0.199 120.515 120.400 -0.140 0.000 2.026 304 K HA -0.220 4.091 4.320 -0.015 0.000 0.208 304 K C 1.665 178.005 176.600 -0.434 0.000 1.048 304 K CA 1.700 57.639 56.287 -0.580 0.000 0.929 304 K CB -0.026 32.033 32.500 -0.736 0.000 0.713 304 K HN 0.205 nan 8.250 nan 0.000 0.439 305 D N 0.407 120.656 120.400 -0.252 0.000 2.092 305 D HA -0.159 4.472 4.640 -0.015 0.000 0.193 305 D C 2.027 178.253 176.300 -0.123 0.000 0.994 305 D CA 1.453 55.350 54.000 -0.172 0.000 0.828 305 D CB -0.187 40.543 40.800 -0.116 0.000 0.963 305 D HN 0.057 nan 8.370 nan 0.000 0.450 306 V N 1.325 121.182 119.914 -0.095 0.000 2.332 306 V HA -0.234 3.876 4.120 -0.015 0.000 0.248 306 V C 2.665 178.728 176.094 -0.051 0.000 1.055 306 V CA 1.221 63.475 62.300 -0.078 0.000 1.038 306 V CB -0.467 31.302 31.823 -0.090 0.000 0.651 306 V HN 0.215 nan 8.190 nan 0.000 0.450 307 L N -0.772 120.443 121.223 -0.013 0.000 2.109 307 L HA -0.134 4.197 4.340 -0.015 0.000 0.207 307 L C 2.575 179.489 176.870 0.074 0.000 1.086 307 L CA 1.433 56.312 54.840 0.065 0.000 0.760 307 L CB -0.754 41.431 42.059 0.209 0.000 0.910 307 L HN 0.263 nan 8.230 nan 0.000 0.437 308 K N 0.688 121.105 120.400 0.027 0.000 2.074 308 K HA -0.204 4.107 4.320 -0.015 0.000 0.209 308 K C 2.163 178.765 176.600 0.003 0.000 1.048 308 K CA 1.639 57.941 56.287 0.024 0.000 0.926 308 K CB -0.331 32.132 32.500 -0.061 0.000 0.713 308 K HN 0.307 nan 8.250 nan 0.000 0.444 309 A N 0.732 123.537 122.820 -0.024 0.000 2.121 309 A HA -0.073 4.238 4.320 -0.015 0.000 0.218 309 A C 1.665 179.236 177.584 -0.021 0.000 1.154 309 A CA 1.087 53.107 52.037 -0.028 0.000 0.679 309 A CB -0.215 18.760 19.000 -0.043 0.000 0.795 309 A HN 0.181 nan 8.150 nan 0.000 0.458 310 L N -1.519 119.697 121.223 -0.011 0.000 2.741 310 L HA 0.361 4.692 4.340 -0.015 0.000 0.237 310 L C 1.550 178.421 176.870 0.002 0.000 1.178 310 L CA 0.634 55.468 54.840 -0.011 0.000 0.973 310 L CB 0.326 42.373 42.059 -0.020 0.000 1.255 310 L HN 0.492 nan 8.230 nan 0.000 0.498 311 G N 0.219 109.023 108.800 0.006 0.000 2.279 311 G HA2 -0.268 3.683 3.960 -0.015 0.000 0.223 311 G HA3 -0.268 3.683 3.960 -0.015 0.000 0.223 311 G C 0.373 175.288 174.900 0.025 0.000 1.015 311 G CA -0.313 44.784 45.100 -0.005 0.000 0.621 311 G HN 0.206 nan 8.290 nan 0.000 0.506 312 I N 3.165 123.776 120.570 0.069 0.000 2.389 312 I HA 0.361 4.522 4.170 -0.015 0.000 0.295 312 I C 1.579 177.833 176.117 0.229 0.000 1.117 312 I CA 1.069 62.436 61.300 0.111 0.000 1.317 312 I CB 0.817 38.900 38.000 0.137 0.000 1.431 312 I HN 0.383 nan 8.210 nan 0.000 0.521 313 T N -0.592 114.058 114.554 0.160 0.000 3.051 313 T HA 0.051 4.392 4.350 -0.015 0.000 0.254 313 T C 1.323 176.115 174.700 0.153 0.000 0.916 313 T CA -0.236 62.014 62.100 0.250 0.000 0.894 313 T CB -0.008 68.938 68.868 0.131 0.000 1.251 313 T HN 0.485 nan 8.240 nan 0.000 0.517 314 E N 1.017 121.238 120.200 0.036 0.000 2.150 314 E HA 0.045 4.386 4.350 -0.015 0.000 0.193 314 E C 1.941 178.517 176.600 -0.041 0.000 0.985 314 E CA 0.879 57.279 56.400 0.000 0.000 0.814 314 E CB -0.199 29.492 29.700 -0.014 0.000 0.752 314 E HN 0.610 nan 8.360 nan 0.000 0.466 315 I N 0.053 120.520 120.570 -0.171 0.000 2.567 315 I HA -0.213 3.947 4.170 -0.015 0.000 0.257 315 I C 0.717 176.678 176.117 -0.260 0.000 1.184 315 I CA 0.916 62.041 61.300 -0.293 0.000 1.451 315 I CB 0.063 37.770 38.000 -0.488 0.000 1.089 315 I HN 0.131 nan 8.210 nan 0.000 0.441 316 F N 1.299 121.321 119.950 0.120 0.000 2.732 316 F HA 0.286 4.804 4.527 -0.015 0.000 0.303 316 F C 0.784 176.667 175.800 0.139 0.000 1.110 316 F CA -0.265 57.844 58.000 0.181 0.000 1.355 316 F CB -0.038 39.023 39.000 0.103 0.000 1.081 316 F HN -0.046 nan 8.300 nan 0.000 0.565 317 I N -3.907 116.717 120.570 0.090 0.000 3.239 317 I HA 0.515 4.676 4.170 -0.015 0.000 0.314 317 I C 0.583 176.484 176.117 -0.360 0.000 1.126 317 I CA -1.297 59.853 61.300 -0.250 0.000 0.973 317 I CB 1.405 39.334 38.000 -0.119 0.000 1.252 317 I HN -0.415 nan 8.210 nan 0.000 0.463 318 K N 0.618 120.729 120.400 -0.482 0.000 2.442 318 K HA -0.020 4.291 4.320 -0.015 0.000 0.198 318 K C 0.669 177.227 176.600 -0.070 0.000 1.042 318 K CA 0.911 57.033 56.287 -0.274 0.000 0.958 318 K CB -0.488 31.890 32.500 -0.204 0.000 0.766 318 K HN 0.520 nan 8.250 nan 0.000 0.474 319 D N 0.579 120.939 120.400 -0.068 0.000 2.349 319 D HA 0.051 4.682 4.640 -0.015 0.000 0.224 319 D C -0.103 176.196 176.300 -0.001 0.000 1.029 319 D CA 0.180 54.165 54.000 -0.025 0.000 0.879 319 D CB -0.191 40.592 40.800 -0.029 0.000 0.906 319 D HN 0.138 nan 8.370 nan 0.000 0.528 320 A N 1.248 124.081 122.820 0.021 0.000 2.566 320 A HA -0.021 4.290 4.320 -0.015 0.000 0.245 320 A C 0.543 178.142 177.584 0.026 0.000 1.056 320 A CA 0.018 52.075 52.037 0.033 0.000 0.757 320 A CB -0.067 18.992 19.000 0.099 0.000 0.979 320 A HN 0.017 nan 8.150 nan 0.000 0.508 321 N N 2.706 121.408 118.700 0.003 0.000 2.500 321 N HA 0.339 5.070 4.740 -0.015 0.000 0.236 321 N C -0.508 174.992 175.510 -0.017 0.000 1.022 321 N CA -0.187 52.862 53.050 -0.000 0.000 0.935 321 N CB 0.262 38.749 38.487 -0.001 0.000 1.147 321 N HN 0.559 nan 8.380 nan 0.000 0.512 322 L N 2.799 124.008 121.223 -0.023 0.000 3.141 322 L HA 0.158 4.489 4.340 -0.015 0.000 0.267 322 L C 1.559 178.374 176.870 -0.092 0.000 1.281 322 L CA -0.078 54.720 54.840 -0.070 0.000 1.037 322 L CB 0.174 42.191 42.059 -0.070 0.000 1.407 322 L HN 0.525 nan 8.230 nan 0.000 0.566 323 T N -4.445 110.076 114.554 -0.054 0.000 3.035 323 T HA -0.077 4.264 4.350 -0.015 0.000 0.268 323 T C 1.952 176.613 174.700 -0.064 0.000 1.109 323 T CA 0.906 62.980 62.100 -0.043 0.000 1.119 323 T CB -0.077 68.784 68.868 -0.013 0.000 0.900 323 T HN 0.404 nan 8.240 nan 0.000 0.503 324 G N 2.056 110.802 108.800 -0.090 0.000 2.448 324 G HA2 0.024 3.975 3.960 -0.015 0.000 0.219 324 G HA3 0.024 3.975 3.960 -0.015 0.000 0.219 324 G C 1.381 176.110 174.900 -0.285 0.000 1.127 324 G CA 1.168 46.206 45.100 -0.104 0.000 0.766 324 G HN 0.687 nan 8.290 nan 0.000 0.552 325 L N -3.079 117.864 121.223 -0.466 0.000 2.642 325 L HA 0.598 4.928 4.340 -0.015 0.000 0.233 325 L C 0.417 177.083 176.870 -0.340 0.000 1.077 325 L CA 0.246 54.622 54.840 -0.773 0.000 0.879 325 L CB 0.487 41.730 42.059 -1.361 0.000 1.151 325 L HN 0.021 nan 8.230 nan 0.000 0.495 326 S N 0.075 115.670 115.700 -0.175 0.000 2.535 326 S HA 0.311 4.772 4.470 -0.015 0.000 0.272 326 S C -0.532 174.079 174.600 0.018 0.000 1.149 326 S CA -0.188 57.989 58.200 -0.038 0.000 0.888 326 S CB 1.025 64.229 63.200 0.008 0.000 1.110 326 S HN 0.439 nan 8.310 nan 0.000 0.463 327 D N 2.203 122.657 120.400 0.089 0.000 2.349 327 D HA -0.040 4.591 4.640 -0.015 0.000 0.224 327 D C 0.241 176.542 176.300 0.001 0.000 1.029 327 D CA -0.132 53.894 54.000 0.044 0.000 0.879 327 D CB -0.287 40.543 40.800 0.049 0.000 0.906 327 D HN 0.367 nan 8.370 nan 0.000 0.528 328 N N 1.910 120.607 118.700 -0.005 0.000 2.442 328 N HA -0.036 4.695 4.740 -0.015 0.000 0.265 328 N C 0.670 176.160 175.510 -0.034 0.000 1.138 328 N CA -0.036 52.962 53.050 -0.086 0.000 0.956 328 N CB 1.327 39.687 38.487 -0.210 0.000 1.067 328 N HN 0.041 nan 8.380 nan 0.000 0.474 329 K N 2.377 122.747 120.400 -0.049 0.000 2.366 329 K HA -0.004 4.307 4.320 -0.015 0.000 0.198 329 K C 0.503 177.126 176.600 0.037 0.000 1.044 329 K CA 0.636 56.920 56.287 -0.005 0.000 0.973 329 K CB 0.431 32.921 32.500 -0.018 0.000 0.767 329 K HN 0.550 nan 8.250 nan 0.000 0.475 330 E N 0.435 120.650 120.200 0.025 0.000 2.358 330 E HA -0.069 4.272 4.350 -0.015 0.000 0.195 330 E C 0.879 177.654 176.600 0.292 0.000 1.010 330 E CA 0.298 56.761 56.400 0.106 0.000 0.856 330 E CB 0.041 29.737 29.700 -0.007 0.000 0.795 330 E HN 0.330 nan 8.360 nan 0.000 0.504 331 I N 1.585 122.324 120.570 0.282 0.000 2.474 331 I HA 0.127 4.288 4.170 -0.015 0.000 0.287 331 I C -0.591 175.716 176.117 0.316 0.000 1.048 331 I CA -0.470 61.014 61.300 0.308 0.000 1.383 331 I CB 0.222 38.398 38.000 0.293 0.000 1.412 331 I HN -0.207 nan 8.210 nan 0.000 0.531 332 F N 5.841 125.857 119.950 0.111 0.000 2.685 332 F HA 0.484 5.002 4.527 -0.015 0.000 0.315 332 F C -1.711 174.114 175.800 0.041 0.000 1.126 332 F CA -1.280 56.750 58.000 0.050 0.000 0.950 332 F CB 0.897 39.937 39.000 0.066 0.000 1.360 332 F HN 0.100 nan 8.300 nan 0.000 0.469 333 L N 2.586 123.844 121.223 0.058 0.000 2.312 333 L HA 0.259 4.590 4.340 -0.015 0.000 0.287 333 L C 0.557 177.524 176.870 0.163 0.000 1.091 333 L CA -0.051 54.795 54.840 0.009 0.000 0.846 333 L CB 1.209 43.265 42.059 -0.004 0.000 1.219 333 L HN 0.959 nan 8.230 nan 0.000 0.439 334 S N 2.912 118.533 115.700 -0.132 0.000 2.406 334 S HA -0.032 4.429 4.470 -0.015 0.000 0.228 334 S C 0.366 174.996 174.600 0.051 0.000 1.020 334 S CA 0.841 59.008 58.200 -0.054 0.000 0.965 334 S CB 0.046 63.047 63.200 -0.331 0.000 0.798 334 S HN 0.461 nan 8.310 nan 0.000 0.488 335 K N 0.290 120.726 120.400 0.061 0.000 2.550 335 K HA 0.638 4.949 4.320 -0.015 0.000 0.252 335 K C -2.020 174.665 176.600 0.142 0.000 0.943 335 K CA -0.150 56.166 56.287 0.049 0.000 0.806 335 K CB 1.871 34.359 32.500 -0.020 0.000 1.289 335 K HN -0.001 nan 8.250 nan 0.000 0.435 336 A N 5.230 128.135 122.820 0.141 0.000 2.457 336 A HA 0.654 4.965 4.320 -0.015 0.000 0.283 336 A C -1.336 176.341 177.584 0.154 0.000 1.166 336 A CA -0.664 51.490 52.037 0.195 0.000 0.740 336 A CB 0.412 19.586 19.000 0.289 0.000 1.181 336 A HN 0.468 nan 8.150 nan 0.000 0.446 337 I N 2.257 122.937 120.570 0.183 0.000 2.474 337 I HA 0.407 4.568 4.170 -0.015 0.000 0.294 337 I C -0.356 175.914 176.117 0.254 0.000 1.005 337 I CA -0.359 61.048 61.300 0.179 0.000 1.113 337 I CB 1.604 39.691 38.000 0.145 0.000 1.289 337 I HN 0.882 nan 8.210 nan 0.000 0.436 338 H N 5.298 124.461 119.070 0.154 0.000 2.589 338 H HA 0.579 5.126 4.556 -0.015 0.000 0.351 338 H C -1.188 174.261 175.328 0.201 0.000 1.074 338 H CA -0.621 55.541 56.048 0.191 0.000 1.203 338 H CB 1.805 31.675 29.762 0.181 0.000 1.558 338 H HN 0.586 nan 8.280 nan 0.000 0.522 339 K N 3.676 123.849 120.400 -0.379 0.000 2.443 339 K HA 0.525 4.836 4.320 -0.015 0.000 0.252 339 K C -1.392 175.096 176.600 -0.188 0.000 0.933 339 K CA -0.639 55.550 56.287 -0.164 0.000 0.792 339 K CB 1.573 34.103 32.500 0.049 0.000 1.185 339 K HN 0.613 nan 8.250 nan 0.000 0.425 340 S N 2.959 118.701 115.700 0.070 0.000 2.537 340 S HA 0.587 5.048 4.470 -0.015 0.000 0.301 340 S C -1.551 173.252 174.600 0.339 0.000 1.092 340 S CA -0.624 57.754 58.200 0.297 0.000 1.048 340 S CB 0.814 64.316 63.200 0.504 0.000 1.053 340 S HN 0.526 nan 8.310 nan 0.000 0.501 341 F N 2.765 122.820 119.950 0.174 0.000 2.585 341 F HA 0.655 5.174 4.527 -0.014 0.000 0.319 341 F C -1.614 174.149 175.800 -0.062 0.000 1.165 341 F CA -0.896 57.177 58.000 0.123 0.000 0.949 341 F CB 0.961 40.101 39.000 0.234 0.000 1.218 341 F HN 0.457 nan 8.300 nan 0.000 0.453 342 L N 5.847 126.831 121.223 -0.399 0.000 2.362 342 L HA 0.580 4.911 4.340 -0.015 0.000 0.275 342 L C -1.300 175.275 176.870 -0.491 0.000 0.998 342 L CA -0.167 54.415 54.840 -0.430 0.000 0.820 342 L CB 1.859 43.668 42.059 -0.417 0.000 1.270 342 L HN 0.712 nan 8.230 nan 0.000 0.415 343 E N 3.710 123.679 120.200 -0.384 0.000 2.199 343 E HA 0.627 4.968 4.350 -0.015 0.000 0.265 343 E C -1.897 174.468 176.600 -0.392 0.000 0.882 343 E CA -0.745 55.474 56.400 -0.302 0.000 0.759 343 E CB 1.937 31.650 29.700 0.022 0.000 1.148 343 E HN 0.540 nan 8.360 nan 0.000 0.412 344 V N 6.071 125.657 119.914 -0.547 0.000 2.487 344 V HA 0.435 4.546 4.120 -0.015 0.000 0.298 344 V C -0.135 175.805 176.094 -0.256 0.000 1.028 344 V CA -0.490 61.532 62.300 -0.463 0.000 0.860 344 V CB 1.302 32.623 31.823 -0.836 0.000 0.991 344 V HN 0.869 nan 8.190 nan 0.000 0.427 345 N N 2.249 120.913 118.700 -0.060 0.000 3.506 345 N HA 0.391 5.122 4.740 -0.015 0.000 0.331 345 N C 0.116 175.757 175.510 0.218 0.000 1.631 345 N CA -0.722 52.342 53.050 0.024 0.000 0.786 345 N CB 1.761 40.249 38.487 0.001 0.000 2.023 345 N HN 0.228 nan 8.380 nan 0.000 0.621 346 E N 0.179 120.491 120.200 0.187 0.000 2.208 346 E HA -0.003 4.337 4.350 -0.015 0.000 0.193 346 E C -0.469 176.420 176.600 0.481 0.000 0.988 346 E CA 0.756 57.367 56.400 0.352 0.000 0.828 346 E CB -0.078 29.764 29.700 0.235 0.000 0.763 346 E HN 0.434 nan 8.360 nan 0.000 0.478 347 E N 0.059 120.420 120.200 0.268 0.000 2.465 347 E HA 0.315 4.656 4.350 -0.015 0.000 0.260 347 E C 0.295 177.021 176.600 0.210 0.000 0.980 347 E CA 0.381 56.886 56.400 0.175 0.000 0.927 347 E CB 0.754 30.486 29.700 0.053 0.000 0.934 347 E HN 0.237 nan 8.360 nan 0.000 0.459 348 G N 1.522 110.435 108.800 0.188 0.000 2.348 348 G HA2 0.195 4.146 3.960 -0.015 0.000 0.296 348 G HA3 0.195 4.146 3.960 -0.015 0.000 0.296 348 G C -1.036 173.932 174.900 0.113 0.000 1.258 348 G CA -0.768 44.442 45.100 0.184 0.000 0.868 348 G HN 0.390 nan 8.290 nan 0.000 0.488 349 S N 0.581 116.336 115.700 0.093 0.000 2.610 349 S HA 0.469 4.930 4.470 -0.015 0.000 0.273 349 S C -0.057 174.551 174.600 0.013 0.000 1.274 349 S CA -0.641 57.585 58.200 0.044 0.000 1.023 349 S CB 1.301 64.522 63.200 0.035 0.000 0.962 349 S HN 0.488 nan 8.310 nan 0.000 0.523 350 E N 1.482 121.682 120.200 0.001 0.000 2.502 350 E HA 0.077 4.418 4.350 -0.015 0.000 0.261 350 E C 0.171 176.743 176.600 -0.046 0.000 0.974 350 E CA 0.040 56.428 56.400 -0.020 0.000 0.936 350 E CB 0.375 30.066 29.700 -0.014 0.000 0.926 350 E HN 0.661 nan 8.360 nan 0.000 0.459 351 A N 2.631 125.407 122.820 -0.075 0.000 2.425 351 A HA 0.412 4.723 4.320 -0.015 0.000 0.249 351 A C 0.291 177.829 177.584 -0.077 0.000 1.084 351 A CA 0.090 52.065 52.037 -0.104 0.000 0.781 351 A CB 0.454 19.367 19.000 -0.145 0.000 1.019 351 A HN 0.630 nan 8.150 nan 0.000 0.490 352 A N 1.591 124.364 122.820 -0.078 0.000 2.477 352 A HA 0.538 4.849 4.320 -0.015 0.000 0.246 352 A C 0.791 178.339 177.584 -0.060 0.000 1.078 352 A CA 0.447 52.448 52.037 -0.059 0.000 0.770 352 A CB -0.269 18.697 19.000 -0.057 0.000 1.011 352 A HN 2.003 nan 8.150 nan 0.000 0.494 360 I N 1.259 121.847 120.570 0.030 0.000 3.001 360 I HA -0.128 4.032 4.170 -0.015 0.000 0.268 360 I C 2.238 178.401 176.117 0.078 0.000 1.267 360 I CA 1.739 63.074 61.300 0.058 0.000 1.472 360 I CB 0.142 38.184 38.000 0.071 0.000 1.089 360 I HN 0.506 nan 8.210 nan 0.000 0.468 361 S N 0.887 116.615 115.700 0.048 0.000 2.419 361 S HA -0.160 4.301 4.470 -0.015 0.000 0.233 361 S C 1.980 176.549 174.600 -0.052 0.000 1.016 361 S CA 0.412 58.625 58.200 0.021 0.000 0.974 361 S CB -0.317 62.893 63.200 0.017 0.000 0.786 361 S HN 0.405 nan 8.310 nan 0.000 0.492 362 R N 1.025 121.504 120.500 -0.035 0.000 2.200 362 R HA 0.154 4.485 4.340 -0.015 0.000 0.234 362 R C 1.628 177.873 176.300 -0.093 0.000 1.127 362 R CA 0.880 56.948 56.100 -0.054 0.000 0.989 362 R CB -0.901 29.383 30.300 -0.028 0.000 0.869 362 R HN 0.490 nan 8.270 nan 0.000 0.459 363 M N -0.389 119.150 119.600 -0.101 0.000 2.495 363 M HA 0.221 4.691 4.480 -0.015 0.000 0.237 363 M C 1.727 177.760 176.300 -0.445 0.000 1.131 363 M CA 0.094 55.314 55.300 -0.134 0.000 1.032 363 M CB -0.479 32.137 32.600 0.028 0.000 1.513 363 M HN 0.021 nan 8.290 nan 0.000 0.488 364 A N 1.061 123.503 122.820 -0.630 0.000 1.940 364 A HA -0.116 4.195 4.320 -0.015 0.000 0.219 364 A C 2.164 179.304 177.584 -0.739 0.000 1.176 364 A CA 2.068 53.404 52.037 -1.167 0.000 0.631 364 A CB -1.032 17.623 19.000 -0.574 0.000 0.814 364 A HN 0.420 nan 8.150 nan 0.000 0.446 365 V N -2.619 117.079 119.914 -0.361 0.000 2.867 365 V HA -0.083 4.028 4.120 -0.015 0.000 0.260 365 V C 1.835 177.842 176.094 -0.144 0.000 1.099 365 V CA 1.814 63.998 62.300 -0.194 0.000 1.122 365 V CB -0.811 30.941 31.823 -0.118 0.000 0.708 365 V HN 0.460 nan 8.190 nan 0.000 0.490 366 L N -1.704 119.417 121.223 -0.169 0.000 2.585 366 L HA 0.279 4.610 4.340 -0.015 0.000 0.226 366 L C 0.802 177.717 176.870 0.074 0.000 1.113 366 L CA -0.226 54.593 54.840 -0.036 0.000 0.876 366 L CB -0.228 41.829 42.059 -0.004 0.000 1.072 366 L HN 0.295 nan 8.230 nan 0.000 0.468 367 Y N 2.053 122.317 120.300 -0.060 0.000 2.632 367 Y HA 0.014 4.555 4.550 -0.015 0.000 0.329 367 Y C -1.679 174.133 175.900 -0.148 0.000 1.174 367 Y CA -2.380 55.659 58.100 -0.101 0.000 1.469 367 Y CB -0.270 38.140 38.460 -0.083 0.000 1.242 367 Y HN -0.015 nan 8.280 nan 0.000 0.540 368 P HA 0.065 nan 4.420 nan 0.000 0.272 368 P C -1.255 175.895 177.300 -0.251 0.000 1.240 368 P CA -0.179 62.732 63.100 -0.315 0.000 0.791 368 P CB 0.583 31.717 31.700 -0.943 0.000 0.978 369 Q N 0.004 119.701 119.800 -0.172 0.000 2.321 369 Q HA 0.541 4.872 4.340 -0.015 0.000 0.270 369 Q C -1.471 174.511 176.000 -0.031 0.000 1.032 369 Q CA -0.775 55.007 55.803 -0.036 0.000 0.784 369 Q CB 2.210 30.988 28.738 0.066 0.000 1.264 369 Q HN 0.094 nan 8.270 nan 0.000 0.448 370 V N 4.074 123.979 119.914 -0.015 0.000 2.376 370 V HA 0.461 4.572 4.120 -0.015 0.000 0.287 370 V C -0.732 175.400 176.094 0.064 0.000 1.015 370 V CA -0.616 61.685 62.300 0.003 0.000 0.834 370 V CB 1.574 33.357 31.823 -0.066 0.000 1.001 370 V HN 0.709 nan 8.190 nan 0.000 0.428 371 I N 5.855 126.435 120.570 0.017 0.000 2.390 371 I HA 0.439 4.600 4.170 -0.015 0.000 0.283 371 I C -0.230 175.855 176.117 -0.053 0.000 1.016 371 I CA -0.397 60.882 61.300 -0.036 0.000 1.151 371 I CB 1.386 39.226 38.000 -0.267 0.000 1.293 371 I HN 0.374 nan 8.210 nan 0.000 0.458 372 V N 7.644 127.500 119.914 -0.096 0.000 2.149 372 V HA 0.125 4.236 4.120 -0.015 0.000 0.245 372 V C 0.288 176.335 176.094 -0.078 0.000 1.349 372 V CA -0.008 62.173 62.300 -0.198 0.000 1.289 372 V CB -0.758 30.829 31.823 -0.393 0.000 1.401 372 V HN 0.844 nan 8.190 nan 0.000 0.501 373 D N 1.631 121.976 120.400 -0.093 0.000 2.593 373 D HA 0.163 4.793 4.640 -0.015 0.000 0.241 373 D C 0.148 176.051 176.300 -0.663 0.000 1.257 373 D CA -0.244 53.661 54.000 -0.158 0.000 0.828 373 D CB 0.009 40.817 40.800 0.013 0.000 1.049 373 D HN 0.720 nan 8.370 nan 0.000 0.490 374 H N -4.327 114.197 119.070 -0.909 0.000 2.948 374 H HA 0.635 5.184 4.556 -0.012 0.000 0.315 374 H C -3.184 172.008 175.328 -0.226 0.000 1.360 374 H CA -2.027 53.415 56.048 -1.009 0.000 1.125 374 H CB 0.085 29.594 29.762 -0.421 0.000 1.844 374 H HN -0.326 nan 8.280 nan 0.000 0.529 375 P HA 0.091 nan 4.420 nan 0.000 0.267 375 P C -1.184 176.207 177.300 0.152 0.000 1.200 375 P CA 0.306 63.527 63.100 0.203 0.000 0.772 375 P CB 0.152 31.921 31.700 0.115 0.000 0.855 376 F N 0.395 120.366 119.950 0.035 0.000 2.619 376 F HA 0.631 5.149 4.527 -0.016 0.000 0.308 376 F C -1.397 174.506 175.800 0.173 0.000 1.097 376 F CA -1.667 56.358 58.000 0.040 0.000 0.953 376 F CB 0.701 39.685 39.000 -0.027 0.000 1.287 376 F HN 0.129 nan 8.300 nan 0.000 0.446 377 F N 4.123 124.159 119.950 0.143 0.000 2.377 377 F HA 0.780 5.298 4.527 -0.016 0.000 0.328 377 F C -1.056 174.881 175.800 0.229 0.000 1.094 377 F CA -1.231 56.789 58.000 0.033 0.000 1.093 377 F CB 1.075 40.021 39.000 -0.089 0.000 1.214 377 F HN 0.570 nan 8.300 nan 0.000 0.518 378 F N 4.418 123.881 119.950 -0.812 0.000 2.645 378 F HA 0.769 5.286 4.527 -0.016 0.000 0.310 378 F C -2.248 173.124 175.800 -0.713 0.000 1.102 378 F CA -1.576 56.157 58.000 -0.446 0.000 0.952 378 F CB 1.092 40.099 39.000 0.012 0.000 1.326 378 F HN 0.526 nan 8.300 nan 0.000 0.456 379 L N 0.575 121.719 121.223 -0.131 0.000 2.424 379 L HA 0.799 5.130 4.340 -0.015 0.000 0.258 379 L C -1.542 175.412 176.870 0.140 0.000 0.995 379 L CA -1.195 53.578 54.840 -0.112 0.000 0.821 379 L CB 2.048 44.040 42.059 -0.112 0.000 1.383 379 L HN 0.737 nan 8.230 nan 0.000 0.410 380 I N 1.895 122.539 120.570 0.123 0.000 2.377 380 I HA 0.711 4.872 4.170 -0.015 0.000 0.293 380 I C -0.296 175.837 176.117 0.026 0.000 0.987 380 I CA -0.533 60.829 61.300 0.103 0.000 1.185 380 I CB 1.542 39.549 38.000 0.013 0.000 1.341 380 I HN 0.859 nan 8.210 nan 0.000 0.455 381 R N 4.125 124.653 120.500 0.046 0.000 2.740 381 R HA 0.431 4.762 4.340 -0.015 0.000 0.273 381 R C -1.372 174.950 176.300 0.037 0.000 0.998 381 R CA -0.896 55.217 56.100 0.022 0.000 0.900 381 R CB 1.482 31.807 30.300 0.043 0.000 1.223 381 R HN 0.456 nan 8.270 nan 0.000 0.466 382 N N 1.739 120.452 118.700 0.021 0.000 2.422 382 N HA 0.134 4.865 4.740 -0.015 0.000 0.264 382 N C 0.095 175.629 175.510 0.040 0.000 1.063 382 N CA -0.133 52.943 53.050 0.044 0.000 0.959 382 N CB 1.189 39.703 38.487 0.045 0.000 1.087 382 N HN 0.662 nan 8.380 nan 0.000 0.483 383 R N 2.309 122.836 120.500 0.045 0.000 2.189 383 R HA -0.018 4.313 4.340 -0.015 0.000 0.218 383 R C 1.859 178.168 176.300 0.015 0.000 1.074 383 R CA 0.864 56.971 56.100 0.012 0.000 0.991 383 R CB 0.222 30.515 30.300 -0.012 0.000 0.883 383 R HN 0.563 nan 8.270 nan 0.000 0.457 384 R N 0.390 120.912 120.500 0.037 0.000 2.112 384 R HA -0.051 4.279 4.340 -0.015 0.000 0.216 384 R C 1.854 178.175 176.300 0.034 0.000 1.080 384 R CA 1.777 57.900 56.100 0.038 0.000 0.996 384 R CB 0.103 30.435 30.300 0.053 0.000 0.902 384 R HN 0.214 nan 8.270 nan 0.000 0.449 385 T N -4.132 110.445 114.554 0.038 0.000 3.037 385 T HA 0.227 4.568 4.350 -0.015 0.000 0.252 385 T C 1.361 176.075 174.700 0.023 0.000 1.073 385 T CA 0.652 62.773 62.100 0.034 0.000 1.091 385 T CB 0.708 69.603 68.868 0.045 0.000 0.935 385 T HN 0.405 nan 8.240 nan 0.000 0.488 386 G N 1.761 110.572 108.800 0.019 0.000 2.179 386 G HA2 -0.266 3.685 3.960 -0.015 0.000 0.260 386 G HA3 -0.266 3.685 3.960 -0.015 0.000 0.260 386 G C 0.286 175.187 174.900 0.001 0.000 0.977 386 G CA 0.359 45.465 45.100 0.009 0.000 0.641 386 G HN 1.055 nan 8.290 nan 0.000 0.533 387 T N 0.723 115.278 114.554 0.000 0.000 2.919 387 T HA 0.598 4.938 4.350 -0.015 0.000 0.302 387 T C 0.496 175.167 174.700 -0.048 0.000 1.031 387 T CA -0.472 61.614 62.100 -0.023 0.000 1.127 387 T CB 1.976 70.836 68.868 -0.014 0.000 0.952 387 T HN 0.244 nan 8.240 nan 0.000 0.540 388 I N 3.788 124.310 120.570 -0.080 0.000 2.301 388 I HA 0.140 4.301 4.170 -0.015 0.000 0.292 388 I C 0.886 176.883 176.117 -0.201 0.000 1.046 388 I CA -0.783 60.452 61.300 -0.108 0.000 1.282 388 I CB 0.518 38.459 38.000 -0.099 0.000 1.409 388 I HN 0.635 nan 8.210 nan 0.000 0.484 389 L N 6.975 128.068 121.223 -0.216 0.000 2.131 389 L HA 0.135 4.465 4.340 -0.015 0.000 0.206 389 L C 0.103 176.530 176.870 -0.738 0.000 1.087 389 L CA 1.536 56.130 54.840 -0.410 0.000 0.767 389 L CB -0.241 41.644 42.059 -0.289 0.000 0.917 389 L HN 0.384 nan 8.230 nan 0.000 0.441 390 F N -2.211 117.592 119.950 -0.245 0.000 2.668 390 F HA 0.573 5.091 4.527 -0.015 0.000 0.309 390 F C -0.321 175.217 175.800 -0.438 0.000 1.117 390 F CA -0.796 57.026 58.000 -0.296 0.000 0.951 390 F CB 1.770 40.666 39.000 -0.173 0.000 1.323 390 F HN -0.341 nan 8.300 nan 0.000 0.451 391 M N 1.201 120.468 119.600 -0.555 0.000 2.470 391 M HA 0.833 5.304 4.480 -0.015 0.000 0.285 391 M C -0.907 174.795 176.300 -0.998 0.000 1.213 391 M CA -0.037 54.755 55.300 -0.847 0.000 0.901 391 M CB 2.605 34.758 32.600 -0.744 0.000 1.718 391 M HN 0.831 nan 8.290 nan 0.000 0.469 392 G N 2.460 110.434 108.800 -1.377 0.000 2.341 392 G HA2 0.577 4.527 3.960 -0.015 0.000 0.299 392 G HA3 0.577 4.527 3.960 -0.015 0.000 0.299 392 G C -2.329 172.029 174.900 -0.903 0.000 1.274 392 G CA -0.935 43.645 45.100 -0.867 0.000 0.853 392 G HN 0.961 nan 8.290 nan 0.000 0.493 393 R N -1.602 118.781 120.500 -0.195 0.000 2.739 393 R HA 0.752 5.083 4.340 -0.015 0.000 0.271 393 R C -1.882 174.399 176.300 -0.033 0.000 1.010 393 R CA -0.863 55.212 56.100 -0.042 0.000 0.897 393 R CB 1.955 32.342 30.300 0.144 0.000 1.236 393 R HN 0.506 nan 8.270 nan 0.000 0.466 394 V N 3.546 123.190 119.914 -0.450 0.000 2.334 394 V HA 0.228 4.339 4.120 -0.015 0.000 0.281 394 V C 0.603 176.450 176.094 -0.412 0.000 1.016 394 V CA -0.689 61.251 62.300 -0.600 0.000 0.832 394 V CB 1.449 32.534 31.823 -1.230 0.000 0.999 394 V HN 0.840 nan 8.190 nan 0.000 0.439 395 M N 2.557 121.990 119.600 -0.278 0.000 2.545 395 M HA 0.263 4.734 4.480 -0.015 0.000 0.264 395 M C 0.310 176.262 176.300 -0.581 0.000 1.155 395 M CA 1.013 56.105 55.300 -0.347 0.000 1.162 395 M CB -0.016 32.348 32.600 -0.394 0.000 1.330 395 M HN 0.614 nan 8.290 nan 0.000 0.479 396 H N 0.923 119.892 119.070 -0.169 0.000 2.970 396 H HA 0.290 4.837 4.556 -0.015 0.000 0.315 396 H C -2.000 173.127 175.328 -0.335 0.000 0.992 396 H CA -1.327 54.581 56.048 -0.233 0.000 1.363 396 H CB 1.612 31.310 29.762 -0.107 0.000 1.532 396 H HN 0.013 nan 8.280 nan 0.000 0.514 397 P HA -0.057 nan 4.420 nan 0.000 0.245 397 P C 0.540 177.752 177.300 -0.145 0.000 1.203 397 P CA 0.392 63.257 63.100 -0.393 0.000 0.792 397 P CB 0.783 32.096 31.700 -0.645 0.000 0.997 398 E N 0.946 121.075 120.200 -0.119 0.000 2.374 398 E HA 0.094 4.435 4.350 -0.015 0.000 0.260 398 E C -0.402 176.201 176.600 0.006 0.000 1.101 398 E CA 0.015 56.397 56.400 -0.030 0.000 0.907 398 E CB -0.048 29.646 29.700 -0.011 0.000 1.014 398 E HN -0.099 nan 8.360 nan 0.000 0.427 399 T N 2.584 117.154 114.554 0.027 0.000 2.616 399 T HA 0.091 4.432 4.350 -0.015 0.000 0.327 399 T C 0.953 175.667 174.700 0.023 0.000 1.049 399 T CA -0.271 61.851 62.100 0.037 0.000 1.022 399 T CB 0.020 68.915 68.868 0.044 0.000 1.009 399 T HN 0.560 nan 8.240 nan 0.000 0.535 400 M N 0.000 119.617 119.600 0.029 0.000 2.572 400 M HA 0.000 4.471 4.480 -0.015 0.000 0.227 400 M CA 0.000 55.309 55.300 0.014 0.000 0.988 400 M CB 0.000 32.607 32.600 0.011 0.000 1.302 400 M HN 0.000 nan 8.290 nan 0.000 0.411