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 1wgi_1_B DATA FIRST_RESID 1 DATA SEQUENCE TYTTRQIGAK NTLEYKVYIE KDGKPVSAFH DIPLYADKEN NIFNMVVEIP DATA SEQUENCE RWTNAKLEIT KEETLNPIIQ DTKKGKLRFV RNCFPHHGYI HNYGAFPQTW DATA SEQUENCE EDPNVSHPET KAVGDNDPID VLEIGETIAY TGQVKQVKAL GIMALLDEGE DATA SEQUENCE TDWKVIAIDI NDPLAPKLND IEDVEKYFPG LLRATNEWFR IYKIPDGKPE DATA SEQUENCE NQFAFSGEAK NKKYALDIIK ETHDSWKQLI AGKSXXXKGI DLTNVTLPDT DATA SEQUENCE PTYSKAASDA IPPASLKADA PIDKSIDKWF FI 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.530 174.700 -0.284 0.000 1.109 1 T CA 0.000 61.970 62.100 -0.216 0.000 1.349 1 T CB 0.000 68.822 68.868 -0.077 0.000 0.612 2 Y N 2.181 122.509 120.300 0.045 0.000 2.330 2 Y HA 0.670 5.220 4.550 -0.001 0.000 0.336 2 Y C 1.292 177.237 175.900 0.074 0.000 1.036 2 Y CA -0.478 57.654 58.100 0.054 0.000 1.125 2 Y CB 1.658 40.145 38.460 0.046 0.000 1.194 2 Y HN 0.854 nan 8.280 nan 0.000 0.469 3 T N -2.051 112.641 114.554 0.229 0.000 2.773 3 T HA 0.809 5.159 4.350 -0.001 0.000 0.278 3 T C -0.357 174.450 174.700 0.178 0.000 1.011 3 T CA -0.988 61.217 62.100 0.174 0.000 1.014 3 T CB 1.674 70.603 68.868 0.101 0.000 1.293 3 T HN 0.533 nan 8.240 nan 0.000 0.554 4 T N -1.395 113.247 114.554 0.147 0.000 2.893 4 T HA 0.668 5.018 4.350 -0.001 0.000 0.291 4 T C -0.794 173.968 174.700 0.103 0.000 1.028 4 T CA -1.024 61.158 62.100 0.137 0.000 0.995 4 T CB 1.897 70.862 68.868 0.161 0.000 1.051 4 T HN 0.923 nan 8.240 nan 0.000 0.470 5 R N 2.202 122.772 120.500 0.117 0.000 2.358 5 R HA 0.356 4.696 4.340 -0.001 0.000 0.309 5 R C -0.462 175.898 176.300 0.099 0.000 1.026 5 R CA -0.525 55.640 56.100 0.108 0.000 0.909 5 R CB 1.073 31.449 30.300 0.126 0.000 1.153 5 R HN 0.852 nan 8.270 nan 0.000 0.515 6 Q N 4.546 124.375 119.800 0.048 0.000 2.259 6 Q HA 0.368 4.708 4.340 -0.001 0.000 0.249 6 Q C -1.026 174.987 176.000 0.022 0.000 0.914 6 Q CA -0.347 55.450 55.803 -0.010 0.000 0.904 6 Q CB 1.070 29.830 28.738 0.038 0.000 1.213 6 Q HN 0.637 nan 8.270 nan 0.000 0.428 7 I N 3.412 123.969 120.570 -0.021 0.000 2.512 7 I HA 0.563 4.733 4.170 -0.001 0.000 0.287 7 I C -0.004 176.136 176.117 0.039 0.000 1.069 7 I CA -0.279 61.044 61.300 0.038 0.000 1.056 7 I CB 1.938 39.990 38.000 0.087 0.000 1.229 7 I HN 0.940 nan 8.210 nan 0.000 0.429 8 G N 4.330 113.186 108.800 0.092 0.000 2.710 8 G HA2 0.181 4.140 3.960 -0.001 0.000 0.668 8 G HA3 0.181 4.140 3.960 -0.001 0.000 0.668 8 G C -0.883 174.153 174.900 0.226 0.000 1.320 8 G CA -0.360 44.825 45.100 0.141 0.000 0.860 8 G HN 1.004 nan 8.290 nan 0.000 0.538 9 A N 0.070 123.014 122.820 0.206 0.000 2.305 9 A HA 0.766 5.086 4.320 -0.001 0.000 0.322 9 A C 0.587 178.234 177.584 0.105 0.000 1.187 9 A CA 0.365 52.501 52.037 0.164 0.000 0.825 9 A CB 0.986 20.036 19.000 0.084 0.000 1.164 9 A HN 1.096 nan 8.150 nan 0.000 0.498 10 K N 1.801 122.137 120.400 -0.108 0.000 2.469 10 K HA -0.006 4.314 4.320 -0.001 0.000 0.274 10 K C -0.077 176.345 176.600 -0.297 0.000 0.983 10 K CA 0.630 56.517 56.287 -0.668 0.000 0.974 10 K CB 0.027 32.194 32.500 -0.554 0.000 0.913 10 K HN 0.804 nan 8.250 nan 0.000 0.493 11 N N 0.623 119.141 118.700 -0.304 0.000 2.818 11 N HA -0.161 4.579 4.740 -0.001 0.000 0.250 11 N C -0.851 174.677 175.510 0.031 0.000 1.108 11 N CA 1.457 54.485 53.050 -0.037 0.000 0.745 11 N CB -1.761 36.772 38.487 0.077 0.000 1.104 11 N HN 0.852 nan 8.380 nan 0.000 0.557 12 T N -3.834 110.729 114.554 0.016 0.000 2.838 12 T HA 0.673 5.023 4.350 -0.001 0.000 0.292 12 T C 1.142 175.890 174.700 0.081 0.000 1.113 12 T CA -0.894 61.244 62.100 0.064 0.000 1.008 12 T CB 1.299 70.213 68.868 0.077 0.000 1.259 12 T HN -0.102 nan 8.240 nan 0.000 0.520 13 L N 0.562 121.829 121.223 0.073 0.000 2.313 13 L HA 0.232 4.571 4.340 -0.001 0.000 0.214 13 L C 3.170 180.089 176.870 0.081 0.000 1.119 13 L CA 1.859 56.739 54.840 0.066 0.000 0.809 13 L CB -0.818 41.270 42.059 0.049 0.000 0.933 13 L HN 1.015 nan 8.230 nan 0.000 0.449 14 E N -0.703 119.555 120.200 0.096 0.000 2.427 14 E HA -0.138 4.211 4.350 -0.001 0.000 0.196 14 E C 0.588 177.256 176.600 0.114 0.000 1.028 14 E CA -0.125 56.329 56.400 0.091 0.000 0.864 14 E CB -0.698 29.052 29.700 0.084 0.000 0.813 14 E HN 0.444 nan 8.360 nan 0.000 0.514 15 Y N 1.692 121.997 120.300 0.009 0.000 2.650 15 Y HA 0.309 4.859 4.550 -0.001 0.000 0.331 15 Y C 0.163 176.046 175.900 -0.029 0.000 1.165 15 Y CA 0.443 58.543 58.100 0.001 0.000 1.473 15 Y CB 0.291 38.750 38.460 -0.001 0.000 1.224 15 Y HN -0.016 nan 8.280 nan 0.000 0.533 16 K N 4.577 124.669 120.400 -0.513 0.000 2.498 16 K HA 0.623 4.943 4.320 -0.001 0.000 0.254 16 K C -1.837 174.372 176.600 -0.652 0.000 0.933 16 K CA -0.991 54.984 56.287 -0.520 0.000 0.806 16 K CB 2.461 34.765 32.500 -0.327 0.000 1.301 16 K HN 0.359 nan 8.250 nan 0.000 0.432 17 V N 3.317 122.863 119.914 -0.613 0.000 2.531 17 V HA 0.413 4.532 4.120 -0.001 0.000 0.301 17 V C -1.389 174.479 176.094 -0.376 0.000 1.034 17 V CA -0.839 61.224 62.300 -0.396 0.000 0.865 17 V CB 1.110 32.765 31.823 -0.280 0.000 0.995 17 V HN 0.613 nan 8.190 nan 0.000 0.424 18 Y N 3.975 124.234 120.300 -0.069 0.000 2.446 18 Y HA 0.623 5.173 4.550 -0.001 0.000 0.338 18 Y C 0.370 176.273 175.900 0.006 0.000 1.055 18 Y CA -0.719 57.366 58.100 -0.026 0.000 1.101 18 Y CB 1.697 40.148 38.460 -0.015 0.000 1.221 18 Y HN 0.437 nan 8.280 nan 0.000 0.460 19 I N 2.668 123.345 120.570 0.179 0.000 2.440 19 I HA 0.275 4.445 4.170 -0.001 0.000 0.294 19 I C -0.430 175.802 176.117 0.192 0.000 0.995 19 I CA -0.461 60.930 61.300 0.152 0.000 1.306 19 I CB 1.237 39.287 38.000 0.083 0.000 1.407 19 I HN 0.590 nan 8.210 nan 0.000 0.501 20 E N 4.816 125.136 120.200 0.200 0.000 2.238 20 E HA 0.377 4.727 4.350 -0.001 0.000 0.267 20 E C -0.985 175.729 176.600 0.190 0.000 0.887 20 E CA -1.017 55.479 56.400 0.160 0.000 0.769 20 E CB 2.680 32.440 29.700 0.101 0.000 1.187 20 E HN 0.338 nan 8.360 nan 0.000 0.416 21 K N 2.793 123.260 120.400 0.112 0.000 2.425 21 K HA 0.110 4.430 4.320 -0.001 0.000 0.259 21 K C -1.015 175.553 176.600 -0.053 0.000 0.978 21 K CA -0.358 55.911 56.287 -0.031 0.000 0.883 21 K CB 0.559 33.053 32.500 -0.010 0.000 1.110 21 K HN 0.450 nan 8.250 nan 0.000 0.436 22 D N 3.922 124.269 120.400 -0.089 0.000 2.689 22 D HA -0.200 4.440 4.640 -0.001 0.000 0.237 22 D C 0.679 176.967 176.300 -0.020 0.000 1.148 22 D CA 1.679 55.645 54.000 -0.056 0.000 0.656 22 D CB -1.091 39.671 40.800 -0.063 0.000 1.050 22 D HN 1.113 nan 8.370 nan 0.000 0.426 23 G N -0.881 107.918 108.800 -0.002 0.000 2.234 23 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.260 23 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.260 23 G C 0.226 175.128 174.900 0.004 0.000 0.987 23 G CA 0.630 45.732 45.100 0.004 0.000 0.625 23 G HN 0.370 nan 8.290 nan 0.000 0.532 24 K N 1.225 121.630 120.400 0.008 0.000 2.235 24 K HA 0.488 4.808 4.320 -0.001 0.000 0.266 24 K C -2.842 173.774 176.600 0.026 0.000 0.980 24 K CA -2.079 54.211 56.287 0.005 0.000 0.849 24 K CB 2.168 34.670 32.500 0.003 0.000 1.098 24 K HN 0.030 nan 8.250 nan 0.000 0.445 25 P HA 0.002 nan 4.420 nan 0.000 0.268 25 P C -0.279 177.059 177.300 0.064 0.000 1.204 25 P CA -0.316 62.802 63.100 0.030 0.000 0.768 25 P CB 0.730 32.378 31.700 -0.086 0.000 0.842 26 V N 0.061 120.049 119.914 0.124 0.000 3.155 26 V HA 0.673 4.793 4.120 -0.001 0.000 0.313 26 V C -0.125 176.062 176.094 0.155 0.000 1.162 26 V CA -1.096 61.286 62.300 0.137 0.000 1.048 26 V CB 1.802 33.730 31.823 0.175 0.000 1.092 26 V HN 0.419 nan 8.190 nan 0.000 0.447 27 S N 0.759 116.555 115.700 0.159 0.000 2.499 27 S HA 0.549 5.018 4.470 -0.001 0.000 0.275 27 S C 1.266 175.925 174.600 0.098 0.000 1.257 27 S CA 0.063 58.355 58.200 0.153 0.000 1.050 27 S CB 0.765 64.093 63.200 0.213 0.000 0.937 27 S HN 1.695 nan 8.310 nan 0.000 0.490 28 A N 5.597 128.453 122.820 0.059 0.000 2.019 28 A HA 0.044 4.363 4.320 -0.001 0.000 0.219 28 A C 1.626 179.203 177.584 -0.013 0.000 1.164 28 A CA 1.001 53.033 52.037 -0.009 0.000 0.644 28 A CB -0.581 18.389 19.000 -0.049 0.000 0.805 28 A HN 0.880 nan 8.150 nan 0.000 0.449 29 F N -0.116 119.684 119.950 -0.250 0.000 2.220 29 F HA 0.048 4.575 4.527 -0.001 0.000 0.290 29 F C 2.262 177.828 175.800 -0.390 0.000 1.080 29 F CA 1.433 59.193 58.000 -0.400 0.000 1.318 29 F CB -0.433 38.191 39.000 -0.626 0.000 1.063 29 F HN 0.399 nan 8.300 nan 0.000 0.498 30 H N -1.640 117.574 119.070 0.239 0.000 2.557 30 H HA 0.166 4.721 4.556 -0.001 0.000 0.281 30 H C 1.014 176.451 175.328 0.183 0.000 0.990 30 H CA 0.778 56.962 56.048 0.227 0.000 1.278 30 H CB -0.194 29.733 29.762 0.275 0.000 1.451 30 H HN 0.202 nan 8.280 nan 0.000 0.516 31 D N 0.935 121.480 120.400 0.241 0.000 2.340 31 D HA 0.111 4.750 4.640 -0.001 0.000 0.220 31 D C 0.450 176.838 176.300 0.146 0.000 1.039 31 D CA 0.248 54.371 54.000 0.206 0.000 0.866 31 D CB 0.774 41.698 40.800 0.207 0.000 0.913 31 D HN 0.294 nan 8.370 nan 0.000 0.523 32 I N 1.987 122.583 120.570 0.043 0.000 2.321 32 I HA 0.194 4.364 4.170 -0.001 0.000 0.291 32 I C -2.314 173.776 176.117 -0.045 0.000 0.998 32 I CA -2.268 59.017 61.300 -0.025 0.000 1.227 32 I CB 1.723 39.595 38.000 -0.214 0.000 1.368 32 I HN -0.414 nan 8.210 nan 0.000 0.466 33 P HA -0.063 nan 4.420 nan 0.000 0.264 33 P C 0.540 177.776 177.300 -0.106 0.000 1.193 33 P CA -0.144 62.959 63.100 0.004 0.000 0.763 33 P CB 0.653 32.400 31.700 0.078 0.000 0.810 34 L N 4.679 125.769 121.223 -0.222 0.000 2.083 34 L HA -0.059 4.280 4.340 -0.001 0.000 0.209 34 L C 0.190 176.787 176.870 -0.455 0.000 1.083 34 L CA 1.698 56.273 54.840 -0.441 0.000 0.752 34 L CB -0.791 40.782 42.059 -0.811 0.000 0.899 34 L HN 0.253 nan 8.230 nan 0.000 0.433 35 Y N -1.334 118.851 120.300 -0.192 0.000 2.342 35 Y HA 0.512 5.062 4.550 -0.001 0.000 0.334 35 Y C 1.057 176.866 175.900 -0.151 0.000 1.067 35 Y CA -0.166 57.790 58.100 -0.240 0.000 1.128 35 Y CB 1.363 39.670 38.460 -0.254 0.000 1.200 35 Y HN -0.013 nan 8.280 nan 0.000 0.464 36 A N 1.210 124.018 122.820 -0.021 0.000 1.997 36 A HA 0.077 4.396 4.320 -0.001 0.000 0.212 36 A C -0.024 177.555 177.584 -0.008 0.000 1.178 36 A CA 0.945 52.983 52.037 0.002 0.000 0.698 36 A CB 0.218 19.213 19.000 -0.009 0.000 0.842 36 A HN 0.634 nan 8.150 nan 0.000 0.458 37 D N -1.198 119.177 120.400 -0.042 0.000 2.365 37 D HA 0.195 4.835 4.640 -0.001 0.000 0.235 37 D C 0.346 176.574 176.300 -0.120 0.000 1.368 37 D CA -0.375 53.583 54.000 -0.070 0.000 1.001 37 D CB 0.933 41.688 40.800 -0.075 0.000 1.364 37 D HN 0.073 nan 8.370 nan 0.000 0.577 38 K N 1.762 122.052 120.400 -0.183 0.000 2.097 38 K HA -0.154 4.166 4.320 -0.001 0.000 0.206 38 K C 1.779 178.168 176.600 -0.351 0.000 1.049 38 K CA 1.913 57.925 56.287 -0.457 0.000 0.933 38 K CB 0.315 32.473 32.500 -0.571 0.000 0.717 38 K HN 0.419 nan 8.250 nan 0.000 0.442 39 E N 0.761 120.831 120.200 -0.216 0.000 2.208 39 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 39 E C 1.355 177.878 176.600 -0.130 0.000 0.988 39 E CA 1.205 57.511 56.400 -0.157 0.000 0.828 39 E CB -0.418 29.216 29.700 -0.111 0.000 0.763 39 E HN 0.350 nan 8.360 nan 0.000 0.478 40 N N 0.466 119.088 118.700 -0.131 0.000 2.236 40 N HA -0.018 4.722 4.740 -0.001 0.000 0.196 40 N C -0.358 175.066 175.510 -0.142 0.000 1.114 40 N CA 0.254 53.240 53.050 -0.108 0.000 0.859 40 N CB 0.599 39.036 38.487 -0.082 0.000 0.982 40 N HN 0.261 nan 8.380 nan 0.000 0.493 41 N N 1.068 119.640 118.700 -0.214 0.000 2.738 41 N HA -0.162 4.577 4.740 -0.001 0.000 0.249 41 N C -1.005 174.161 175.510 -0.573 0.000 1.047 41 N CA 0.649 53.469 53.050 -0.384 0.000 0.707 41 N CB -1.055 37.316 38.487 -0.193 0.000 0.937 41 N HN 0.258 nan 8.380 nan 0.000 0.545 42 I N 1.106 121.412 120.570 -0.440 0.000 2.321 42 I HA 0.349 4.519 4.170 -0.001 0.000 0.291 42 I C 0.871 176.721 176.117 -0.445 0.000 0.998 42 I CA -0.323 60.797 61.300 -0.300 0.000 1.227 42 I CB 0.131 38.056 38.000 -0.125 0.000 1.368 42 I HN -0.087 nan 8.210 nan 0.000 0.466 43 F N 4.424 124.269 119.950 -0.174 0.000 2.457 43 F HA 0.442 4.969 4.527 -0.001 0.000 0.330 43 F C 0.819 176.525 175.800 -0.157 0.000 1.069 43 F CA -0.812 56.981 58.000 -0.344 0.000 1.009 43 F CB 0.755 39.289 39.000 -0.777 0.000 1.276 43 F HN 0.332 nan 8.300 nan 0.000 0.492 44 N N 1.807 120.528 118.700 0.034 0.000 2.400 44 N HA 0.382 5.122 4.740 -0.001 0.000 0.288 44 N C -1.148 174.419 175.510 0.095 0.000 1.024 44 N CA -0.400 52.658 53.050 0.014 0.000 0.894 44 N CB 1.733 40.173 38.487 -0.077 0.000 1.173 44 N HN 0.632 nan 8.380 nan 0.000 0.487 45 M N 2.180 121.806 119.600 0.044 0.000 2.383 45 M HA 0.416 4.895 4.480 -0.001 0.000 0.325 45 M C -1.492 174.714 176.300 -0.157 0.000 1.092 45 M CA -0.768 54.519 55.300 -0.023 0.000 0.961 45 M CB 1.419 33.957 32.600 -0.103 0.000 1.672 45 M HN 0.026 nan 8.290 nan 0.000 0.438 46 V N 5.455 125.249 119.914 -0.200 0.000 2.333 46 V HA 0.290 4.410 4.120 -0.001 0.000 0.274 46 V C -0.188 175.758 176.094 -0.247 0.000 1.028 46 V CA -0.665 61.502 62.300 -0.222 0.000 0.851 46 V CB 1.201 32.900 31.823 -0.207 0.000 1.000 46 V HN 0.708 nan 8.190 nan 0.000 0.456 47 V N 5.480 125.246 119.914 -0.247 0.000 2.530 47 V HA 0.220 4.339 4.120 -0.001 0.000 0.282 47 V C 0.869 176.851 176.094 -0.186 0.000 1.048 47 V CA 0.100 62.256 62.300 -0.240 0.000 0.997 47 V CB 1.155 32.818 31.823 -0.267 0.000 0.987 47 V HN 0.990 nan 8.190 nan 0.000 0.477 48 E N 3.777 123.884 120.200 -0.156 0.000 2.256 48 E HA 0.342 4.692 4.350 -0.001 0.000 0.198 48 E C -0.173 176.369 176.600 -0.097 0.000 0.908 48 E CA 0.239 56.577 56.400 -0.104 0.000 0.915 48 E CB 0.730 30.384 29.700 -0.077 0.000 0.890 48 E HN 0.580 nan 8.360 nan 0.000 0.484 49 I N 2.672 123.160 120.570 -0.137 0.000 2.439 49 I HA 0.297 4.467 4.170 -0.001 0.000 0.285 49 I C -2.624 173.383 176.117 -0.184 0.000 1.021 49 I CA -2.643 58.526 61.300 -0.220 0.000 1.091 49 I CB 1.955 39.627 38.000 -0.546 0.000 1.242 49 I HN -0.230 nan 8.210 nan 0.000 0.439 50 P HA 0.128 nan 4.420 nan 0.000 0.272 50 P C -0.447 176.776 177.300 -0.129 0.000 1.223 50 P CA -0.514 62.528 63.100 -0.097 0.000 0.784 50 P CB 0.560 32.246 31.700 -0.023 0.000 0.923 51 R N 2.502 122.877 120.500 -0.209 0.000 2.640 51 R HA -0.064 4.276 4.340 -0.001 0.000 0.270 51 R C -0.098 176.050 176.300 -0.252 0.000 1.024 51 R CA 0.338 56.203 56.100 -0.391 0.000 1.085 51 R CB -0.202 29.662 30.300 -0.727 0.000 0.963 51 R HN 0.536 nan 8.270 nan 0.000 0.426 52 W N 0.800 122.050 121.300 -0.083 0.000 3.456 52 W HA -0.238 4.422 4.660 -0.000 0.000 0.314 52 W C -0.122 176.230 176.519 -0.278 0.000 1.192 52 W CA 1.050 58.265 57.345 -0.217 0.000 0.654 52 W CB -2.822 26.553 29.460 -0.141 0.000 2.251 52 W HN 0.707 nan 8.180 nan 0.000 1.360 53 T N -2.804 111.787 114.554 0.062 0.000 2.949 53 T HA 0.681 5.031 4.350 -0.001 0.000 0.287 53 T C 0.766 175.594 174.700 0.212 0.000 1.034 53 T CA 0.031 62.181 62.100 0.084 0.000 1.018 53 T CB 2.163 71.069 68.868 0.062 0.000 1.135 53 T HN -0.090 nan 8.240 nan 0.000 0.532 54 N N -0.310 118.545 118.700 0.258 0.000 2.317 54 N HA 0.354 5.093 4.740 -0.001 0.000 0.199 54 N C 0.400 176.185 175.510 0.459 0.000 1.145 54 N CA -0.063 53.228 53.050 0.401 0.000 0.882 54 N CB 0.414 39.122 38.487 0.369 0.000 1.113 54 N HN 0.908 nan 8.380 nan 0.000 0.486 55 A N 1.316 124.333 122.820 0.329 0.000 2.522 55 A HA 0.053 4.372 4.320 -0.001 0.000 0.256 55 A C 0.304 177.851 177.584 -0.060 0.000 1.086 55 A CA 0.144 52.170 52.037 -0.018 0.000 0.763 55 A CB -0.091 18.879 19.000 -0.049 0.000 1.024 55 A HN 0.183 nan 8.150 nan 0.000 0.502 56 K N 4.126 124.461 120.400 -0.109 0.000 2.111 56 K HA 0.347 4.666 4.320 -0.001 0.000 0.249 56 K C -0.833 175.721 176.600 -0.077 0.000 1.157 56 K CA 0.015 56.283 56.287 -0.031 0.000 1.048 56 K CB -0.439 32.082 32.500 0.035 0.000 1.498 56 K HN 0.694 nan 8.250 nan 0.000 0.344 57 L N 4.284 125.456 121.223 -0.084 0.000 2.334 57 L HA 0.420 4.760 4.340 -0.001 0.000 0.277 57 L C -0.033 176.816 176.870 -0.035 0.000 1.075 57 L CA -0.443 54.371 54.840 -0.042 0.000 0.804 57 L CB 1.213 43.266 42.059 -0.011 0.000 1.174 57 L HN 0.660 nan 8.230 nan 0.000 0.438 58 E N 2.338 122.520 120.200 -0.030 0.000 2.390 58 E HA 0.414 4.763 4.350 -0.001 0.000 0.280 58 E C -1.199 175.359 176.600 -0.070 0.000 0.992 58 E CA -0.962 55.415 56.400 -0.039 0.000 0.790 58 E CB 1.782 31.478 29.700 -0.007 0.000 1.248 58 E HN 0.336 nan 8.360 nan 0.000 0.447 59 I N 1.571 122.077 120.570 -0.107 0.000 2.683 59 I HA 0.011 4.181 4.170 -0.001 0.000 0.286 59 I C 0.529 176.588 176.117 -0.095 0.000 1.175 59 I CA 0.583 61.805 61.300 -0.130 0.000 1.429 59 I CB 0.794 38.673 38.000 -0.202 0.000 1.371 59 I HN 0.481 nan 8.210 nan 0.000 0.569 60 T N 6.486 121.002 114.554 -0.062 0.000 2.743 60 T HA 0.194 4.544 4.350 -0.001 0.000 0.293 60 T C 1.057 175.789 174.700 0.054 0.000 0.945 60 T CA -0.531 61.562 62.100 -0.011 0.000 1.030 60 T CB 0.498 69.359 68.868 -0.012 0.000 0.912 60 T HN 0.583 nan 8.240 nan 0.000 0.483 61 K N 3.126 123.583 120.400 0.095 0.000 2.217 61 K HA -0.047 4.273 4.320 -0.001 0.000 0.202 61 K C 1.655 178.355 176.600 0.167 0.000 1.051 61 K CA 1.062 57.478 56.287 0.216 0.000 0.952 61 K CB 0.206 32.851 32.500 0.241 0.000 0.736 61 K HN 0.571 nan 8.250 nan 0.000 0.453 62 E N 1.129 121.393 120.200 0.108 0.000 2.208 62 E HA -0.043 4.307 4.350 -0.001 0.000 0.193 62 E C -0.051 176.596 176.600 0.077 0.000 0.988 62 E CA 0.845 57.295 56.400 0.083 0.000 0.828 62 E CB 0.168 29.905 29.700 0.062 0.000 0.763 62 E HN 0.302 nan 8.360 nan 0.000 0.478 63 E N -0.001 120.245 120.200 0.077 0.000 2.227 63 E HA 0.273 4.623 4.350 -0.001 0.000 0.268 63 E C -0.592 176.073 176.600 0.108 0.000 0.990 63 E CA -0.489 55.959 56.400 0.079 0.000 0.856 63 E CB 1.404 31.140 29.700 0.060 0.000 1.159 63 E HN -0.124 nan 8.360 nan 0.000 0.401 64 T N 2.625 117.248 114.554 0.114 0.000 2.888 64 T HA 0.062 4.411 4.350 -0.001 0.000 0.301 64 T C 1.049 175.858 174.700 0.182 0.000 1.001 64 T CA 0.145 62.320 62.100 0.124 0.000 1.147 64 T CB 0.026 68.946 68.868 0.087 0.000 0.931 64 T HN 0.512 nan 8.240 nan 0.000 0.541 65 L N 1.513 122.842 121.223 0.177 0.000 4.937 65 L HA -0.274 4.065 4.340 -0.001 0.000 0.422 65 L C 0.490 177.473 176.870 0.188 0.000 1.059 65 L CA 0.296 55.260 54.840 0.207 0.000 1.111 65 L CB -2.097 40.104 42.059 0.236 0.000 2.033 65 L HN 0.921 nan 8.230 nan 0.000 0.708 66 N N -1.365 117.421 118.700 0.144 0.000 2.669 66 N HA -0.137 4.603 4.740 -0.001 0.000 0.266 66 N C -2.035 173.457 175.510 -0.030 0.000 1.024 66 N CA 0.627 53.722 53.050 0.076 0.000 0.766 66 N CB -0.562 37.994 38.487 0.115 0.000 0.898 66 N HN 0.471 nan 8.380 nan 0.000 0.548 67 P HA 0.135 nan 4.420 nan 0.000 0.274 67 P C 0.134 177.269 177.300 -0.276 0.000 1.246 67 P CA -0.190 62.664 63.100 -0.409 0.000 0.795 67 P CB 0.987 32.064 31.700 -1.038 0.000 1.006 68 I N 1.912 122.316 120.570 -0.277 0.000 2.395 68 I HA 0.315 4.485 4.170 -0.001 0.000 0.289 68 I C 0.833 176.844 176.117 -0.176 0.000 1.023 68 I CA -0.329 60.865 61.300 -0.176 0.000 1.350 68 I CB 0.217 38.138 38.000 -0.132 0.000 1.409 68 I HN 0.314 nan 8.210 nan 0.000 0.507 69 I N 2.308 122.827 120.570 -0.086 0.000 3.279 69 I HA 0.481 4.650 4.170 -0.001 0.000 0.315 69 I C -1.005 175.126 176.117 0.023 0.000 1.187 69 I CA -1.077 60.207 61.300 -0.026 0.000 0.953 69 I CB 1.990 39.959 38.000 -0.051 0.000 1.279 69 I HN 0.488 nan 8.210 nan 0.000 0.465 70 Q N 1.959 121.788 119.800 0.048 0.000 2.267 70 Q HA 0.174 4.514 4.340 -0.001 0.000 0.255 70 Q C -0.777 175.195 176.000 -0.046 0.000 0.923 70 Q CA -0.436 55.352 55.803 -0.025 0.000 0.925 70 Q CB 1.125 29.814 28.738 -0.081 0.000 1.195 70 Q HN 0.644 nan 8.270 nan 0.000 0.417 71 D N 1.770 122.135 120.400 -0.059 0.000 2.400 71 D HA 0.094 4.733 4.640 -0.001 0.000 0.238 71 D C -0.818 175.448 176.300 -0.057 0.000 1.157 71 D CA 0.494 54.470 54.000 -0.040 0.000 0.889 71 D CB 0.836 41.621 40.800 -0.024 0.000 1.199 71 D HN 0.597 nan 8.370 nan 0.000 0.436 72 T N -1.416 113.121 114.554 -0.029 0.000 2.896 72 T HA 0.801 5.151 4.350 -0.001 0.000 0.297 72 T C -0.574 174.121 174.700 -0.007 0.000 1.108 72 T CA -1.035 61.052 62.100 -0.021 0.000 1.004 72 T CB 1.429 70.294 68.868 -0.006 0.000 1.159 72 T HN 0.373 nan 8.240 nan 0.000 0.499 73 K N -0.353 120.047 120.400 0.000 0.000 2.626 73 K HA 0.774 5.093 4.320 -0.001 0.000 0.223 73 K C 0.306 176.912 176.600 0.010 0.000 0.992 73 K CA -0.250 56.039 56.287 0.004 0.000 1.024 73 K CB -0.132 32.369 32.500 0.001 0.000 1.225 73 K HN 2.057 nan 8.250 nan 0.000 0.498 74 K N -0.022 120.384 120.400 0.011 0.000 3.239 74 K HA 0.103 4.423 4.320 -0.001 0.000 0.270 74 K C 1.848 178.459 176.600 0.018 0.000 1.049 74 K CA 1.777 58.072 56.287 0.014 0.000 0.769 74 K CB -2.820 29.687 32.500 0.013 0.000 1.305 74 K HN 2.680 nan 8.250 nan 0.000 0.469 75 G N -3.029 105.782 108.800 0.018 0.000 2.284 75 G HA2 0.216 4.176 3.960 -0.001 0.000 0.247 75 G HA3 0.216 4.176 3.960 -0.001 0.000 0.247 75 G C 0.736 175.652 174.900 0.028 0.000 1.012 75 G CA 1.463 46.577 45.100 0.023 0.000 0.618 75 G HN 2.371 nan 8.290 nan 0.000 0.521 76 K N 1.055 121.473 120.400 0.029 0.000 2.201 76 K HA 0.815 5.135 4.320 -0.001 0.000 0.278 76 K C 0.526 177.143 176.600 0.028 0.000 1.027 76 K CA -0.342 55.971 56.287 0.043 0.000 0.909 76 K CB 0.637 33.168 32.500 0.052 0.000 1.062 76 K HN 0.721 nan 8.250 nan 0.000 0.465 77 L N 1.805 123.049 121.223 0.034 0.000 2.456 77 L HA 0.413 4.753 4.340 -0.001 0.000 0.272 77 L C 1.396 178.208 176.870 -0.097 0.000 1.189 77 L CA -0.382 54.427 54.840 -0.052 0.000 0.846 77 L CB 0.690 42.717 42.059 -0.054 0.000 1.111 77 L HN 0.967 nan 8.230 nan 0.000 0.475 78 R N 3.502 123.874 120.500 -0.213 0.000 2.312 78 R HA 0.643 4.983 4.340 -0.001 0.000 0.311 78 R C -1.294 174.775 176.300 -0.385 0.000 1.004 78 R CA -0.253 55.747 56.100 -0.168 0.000 0.902 78 R CB 0.437 30.688 30.300 -0.081 0.000 1.073 78 R HN 0.423 nan 8.270 nan 0.000 0.457 79 F N 0.750 120.737 119.950 0.060 0.000 2.565 79 F HA 0.548 5.074 4.527 -0.000 0.000 0.313 79 F C 0.344 176.194 175.800 0.084 0.000 1.091 79 F CA -1.135 56.918 58.000 0.088 0.000 0.915 79 F CB 2.542 41.588 39.000 0.076 0.000 1.208 79 F HN 0.411 nan 8.300 nan 0.000 0.453 80 V N 4.730 124.828 119.914 0.307 0.000 2.607 80 V HA 0.510 4.630 4.120 -0.001 0.000 0.289 80 V C -0.153 176.027 176.094 0.144 0.000 1.053 80 V CA -0.623 61.770 62.300 0.154 0.000 0.996 80 V CB 0.778 32.655 31.823 0.089 0.000 0.995 80 V HN 0.580 nan 8.190 nan 0.000 0.476 81 R N 4.275 124.791 120.500 0.027 0.000 2.560 81 R HA 0.360 4.699 4.340 -0.001 0.000 0.270 81 R C -0.247 176.149 176.300 0.159 0.000 1.074 81 R CA -0.555 55.596 56.100 0.085 0.000 1.140 81 R CB -0.011 30.222 30.300 -0.111 0.000 1.073 81 R HN 0.711 nan 8.270 nan 0.000 0.527 82 N N 0.649 119.542 118.700 0.321 0.000 2.430 82 N HA 0.093 4.833 4.740 -0.001 0.000 0.265 82 N C -0.692 175.132 175.510 0.523 0.000 1.100 82 N CA 0.080 53.370 53.050 0.400 0.000 0.961 82 N CB 0.734 39.409 38.487 0.314 0.000 1.075 82 N HN 0.351 nan 8.380 nan 0.000 0.478 83 C N 3.532 123.073 119.300 0.403 0.000 2.293 83 C HA 0.288 4.747 4.460 -0.001 0.000 0.323 83 C C 0.549 175.620 174.990 0.136 0.000 1.240 83 C CA -1.149 58.009 59.018 0.234 0.000 1.497 83 C CB -1.108 26.658 27.740 0.043 0.000 2.171 83 C HN 0.646 nan 8.230 nan 0.000 0.465 84 F N 7.179 126.836 119.950 -0.487 0.000 2.623 84 F HA 0.162 4.689 4.527 -0.001 0.000 0.386 84 F C -0.983 174.465 175.800 -0.585 0.000 1.068 84 F CA -0.905 56.466 58.000 -1.047 0.000 1.265 84 F CB 0.859 38.690 39.000 -1.948 0.000 1.026 84 F HN 0.484 nan 8.300 nan 0.000 0.568 85 P HA 0.035 nan 4.420 nan 0.000 0.254 85 P C -0.753 176.284 177.300 -0.440 0.000 1.494 85 P CA 0.248 62.416 63.100 -1.553 0.000 0.961 85 P CB -0.056 30.782 31.700 -1.436 0.000 1.493 86 H N 0.093 119.273 119.070 0.184 0.000 2.488 86 H HA 0.274 4.829 4.556 -0.001 0.000 0.347 86 H C -0.242 175.396 175.328 0.517 0.000 1.174 86 H CA -0.123 56.142 56.048 0.362 0.000 1.307 86 H CB 1.197 31.188 29.762 0.383 0.000 1.517 86 H HN 0.202 nan 8.280 nan 0.000 0.554 87 H N 0.547 119.862 119.070 0.410 0.000 2.792 87 H HA 0.322 4.878 4.556 -0.001 0.000 0.298 87 H C 0.660 176.207 175.328 0.365 0.000 1.042 87 H CA 0.071 56.255 56.048 0.227 0.000 1.300 87 H CB 0.162 29.907 29.762 -0.028 0.000 1.431 87 H HN 1.009 nan 8.280 nan 0.000 0.496 88 G N 3.233 112.196 108.800 0.271 0.000 2.564 88 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.273 88 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.273 88 G C -0.835 174.227 174.900 0.269 0.000 1.242 88 G CA 0.161 45.396 45.100 0.224 0.000 0.951 88 G HN 0.621 nan 8.290 nan 0.000 0.564 89 Y N 0.863 121.185 120.300 0.037 0.000 2.359 89 Y HA 0.430 4.980 4.550 -0.001 0.000 0.330 89 Y C 1.880 177.477 175.900 -0.505 0.000 1.143 89 Y CA 0.443 58.334 58.100 -0.348 0.000 1.318 89 Y CB 0.833 39.100 38.460 -0.321 0.000 1.234 89 Y HN 0.602 nan 8.280 nan 0.000 0.522 90 I N -0.601 119.472 120.570 -0.829 0.000 3.861 90 I HA 0.309 4.479 4.170 -0.001 0.000 0.329 90 I C -0.669 174.895 176.117 -0.921 0.000 1.321 90 I CA 0.067 60.889 61.300 -0.796 0.000 1.126 90 I CB -0.312 37.189 38.000 -0.830 0.000 1.018 90 I HN 0.518 nan 8.210 nan 0.000 0.407 91 H N -0.806 118.013 119.070 -0.418 0.000 3.008 91 H HA 0.456 5.011 4.556 -0.001 0.000 0.354 91 H C -0.788 174.390 175.328 -0.251 0.000 1.252 91 H CA -0.983 54.875 56.048 -0.316 0.000 1.117 91 H CB 0.513 30.145 29.762 -0.217 0.000 1.857 91 H HN -0.056 nan 8.280 nan 0.000 0.547 92 N N 1.265 119.906 118.700 -0.099 0.000 2.420 92 N HA 0.035 4.775 4.740 -0.001 0.000 0.262 92 N C -1.162 174.297 175.510 -0.084 0.000 1.144 92 N CA 0.085 53.057 53.050 -0.130 0.000 0.952 92 N CB 0.300 38.691 38.487 -0.161 0.000 1.081 92 N HN 0.446 nan 8.380 nan 0.000 0.480 93 Y N 1.332 121.489 120.300 -0.238 0.000 2.342 93 Y HA 0.612 5.162 4.550 -0.001 0.000 0.334 93 Y C 0.673 176.414 175.900 -0.265 0.000 1.067 93 Y CA -0.064 57.890 58.100 -0.243 0.000 1.128 93 Y CB 0.983 39.286 38.460 -0.263 0.000 1.200 93 Y HN 0.578 nan 8.280 nan 0.000 0.464 94 G N 1.957 110.346 108.800 -0.684 0.000 2.677 94 G HA2 0.710 4.670 3.960 -0.001 0.000 0.283 94 G HA3 0.710 4.670 3.960 -0.001 0.000 0.283 94 G C -1.999 172.514 174.900 -0.645 0.000 1.221 94 G CA -0.332 44.454 45.100 -0.523 0.000 0.851 94 G HN 0.973 nan 8.290 nan 0.000 0.504 95 A N -1.330 121.192 122.820 -0.498 0.000 2.594 95 A HA 0.749 5.068 4.320 -0.001 0.000 0.291 95 A C -1.968 175.375 177.584 -0.401 0.000 1.105 95 A CA -0.584 51.162 52.037 -0.485 0.000 0.694 95 A CB 1.320 20.110 19.000 -0.349 0.000 1.291 95 A HN 0.699 nan 8.150 nan 0.000 0.410 96 F N 2.163 121.926 119.950 -0.311 0.000 2.411 96 F HA 0.453 4.980 4.527 -0.001 0.000 0.355 96 F C -1.689 173.944 175.800 -0.277 0.000 1.117 96 F CA -2.417 55.395 58.000 -0.314 0.000 1.139 96 F CB 1.140 39.913 39.000 -0.377 0.000 1.120 96 F HN 0.283 nan 8.300 nan 0.000 0.493 97 P HA 0.013 nan 4.420 nan 0.000 0.272 97 P C -0.775 176.373 177.300 -0.252 0.000 1.240 97 P CA 0.029 63.048 63.100 -0.134 0.000 0.791 97 P CB 0.685 32.295 31.700 -0.150 0.000 0.978 98 Q N -2.437 117.113 119.800 -0.417 0.000 2.494 98 Q HA -0.141 4.198 4.340 -0.001 0.000 0.272 98 Q C -0.178 175.561 176.000 -0.436 0.000 1.145 98 Q CA 1.076 56.146 55.803 -1.222 0.000 0.943 98 Q CB -2.455 25.571 28.738 -1.187 0.000 1.338 98 Q HN 0.815 nan 8.270 nan 0.000 0.492 99 T N -3.465 111.114 114.554 0.042 0.000 2.903 99 T HA 0.728 5.078 4.350 -0.001 0.000 0.299 99 T C -1.418 173.642 174.700 0.601 0.000 1.093 99 T CA -0.774 61.521 62.100 0.326 0.000 1.002 99 T CB 2.389 71.352 68.868 0.158 0.000 1.127 99 T HN 0.342 nan 8.240 nan 0.000 0.488 100 W N 1.234 122.753 121.300 0.365 0.000 3.624 100 W HA 0.446 5.106 4.660 -0.001 0.000 0.312 100 W C -1.689 174.981 176.519 0.251 0.000 1.203 100 W CA -0.775 56.790 57.345 0.367 0.000 1.225 100 W CB 1.399 31.172 29.460 0.521 0.000 1.321 100 W HN 0.858 nan 8.180 nan 0.000 0.506 101 E N 4.060 124.124 120.200 -0.227 0.000 1.936 101 E HA 0.014 4.363 4.350 -0.001 0.000 0.267 101 E C -0.426 175.684 176.600 -0.816 0.000 1.076 101 E CA -0.375 55.840 56.400 -0.309 0.000 0.870 101 E CB 0.669 30.310 29.700 -0.098 0.000 1.093 101 E HN 0.206 nan 8.360 nan 0.000 0.411 102 D N 4.607 124.462 120.400 -0.907 0.000 2.451 102 D HA -0.047 4.593 4.640 -0.001 0.000 0.254 102 D C -1.323 174.673 176.300 -0.507 0.000 1.204 102 D CA -1.573 51.775 54.000 -1.086 0.000 0.896 102 D CB 0.977 41.482 40.800 -0.491 0.000 1.136 102 D HN 0.212 nan 8.370 nan 0.000 0.499 103 P HA -0.078 nan 4.420 nan 0.000 0.242 103 P C 0.696 177.948 177.300 -0.081 0.000 1.197 103 P CA 0.474 63.477 63.100 -0.161 0.000 0.765 103 P CB 0.367 32.025 31.700 -0.070 0.000 0.936 104 N N -0.349 118.304 118.700 -0.078 0.000 2.392 104 N HA -0.000 4.739 4.740 -0.001 0.000 0.177 104 N C 0.089 175.588 175.510 -0.018 0.000 1.066 104 N CA 0.203 53.242 53.050 -0.018 0.000 0.895 104 N CB 0.059 38.558 38.487 0.020 0.000 0.988 104 N HN -0.181 nan 8.380 nan 0.000 0.457 105 V N 0.666 120.557 119.914 -0.038 0.000 2.498 105 V HA 0.313 4.433 4.120 -0.001 0.000 0.279 105 V C 0.033 176.138 176.094 0.017 0.000 1.048 105 V CA -0.584 61.714 62.300 -0.004 0.000 0.967 105 V CB 1.170 32.994 31.823 0.001 0.000 0.988 105 V HN 0.146 nan 8.190 nan 0.000 0.473 106 S N 2.848 118.570 115.700 0.036 0.000 2.478 106 S HA 0.426 4.896 4.470 -0.001 0.000 0.312 106 S C -0.656 174.005 174.600 0.102 0.000 1.094 106 S CA -0.650 57.582 58.200 0.052 0.000 1.081 106 S CB 0.373 63.587 63.200 0.023 0.000 1.007 106 S HN 0.889 nan 8.310 nan 0.000 0.475 107 H N 5.477 124.584 119.070 0.061 0.000 2.767 107 H HA 0.323 4.879 4.556 -0.001 0.000 0.316 107 H C -1.821 173.563 175.328 0.093 0.000 1.059 107 H CA -1.164 54.958 56.048 0.124 0.000 1.461 107 H CB 1.183 31.090 29.762 0.243 0.000 1.475 107 H HN 0.396 nan 8.280 nan 0.000 0.531 108 P HA -0.219 nan 4.420 nan 0.000 0.215 108 P C 0.755 178.103 177.300 0.080 0.000 1.163 108 P CA 1.826 64.887 63.100 -0.065 0.000 0.894 108 P CB 0.290 31.909 31.700 -0.136 0.000 0.791 109 E N -1.436 118.910 120.200 0.243 0.000 2.072 109 E HA -0.097 4.253 4.350 -0.001 0.000 0.191 109 E C 1.749 178.451 176.600 0.170 0.000 0.985 109 E CA 1.454 58.065 56.400 0.352 0.000 0.801 109 E CB -0.598 29.507 29.700 0.676 0.000 0.750 109 E HN 0.269 nan 8.360 nan 0.000 0.452 110 T N -0.182 114.509 114.554 0.228 0.000 3.035 110 T HA 0.010 4.360 4.350 -0.001 0.000 0.259 110 T C 1.147 175.803 174.700 -0.073 0.000 1.078 110 T CA 1.089 63.120 62.100 -0.115 0.000 1.132 110 T CB -0.059 68.634 68.868 -0.291 0.000 0.900 110 T HN 0.292 nan 8.240 nan 0.000 0.480 111 K N 0.150 120.565 120.400 0.025 0.000 3.071 111 K HA 0.064 4.384 4.320 -0.001 0.000 0.265 111 K C 0.057 176.634 176.600 -0.038 0.000 1.060 111 K CA 1.003 57.288 56.287 -0.003 0.000 0.767 111 K CB -2.645 29.843 32.500 -0.019 0.000 1.241 111 K HN 1.030 nan 8.250 nan 0.000 0.486 112 A N -0.905 121.885 122.820 -0.049 0.000 2.498 112 A HA 0.889 5.209 4.320 -0.001 0.000 0.298 112 A C 0.443 177.993 177.584 -0.058 0.000 1.075 112 A CA -0.112 51.877 52.037 -0.080 0.000 0.714 112 A CB 1.635 20.546 19.000 -0.147 0.000 1.299 112 A HN 1.726 nan 8.150 nan 0.000 0.407 113 V N 0.011 119.890 119.914 -0.058 0.000 3.083 113 V HA 0.777 4.896 4.120 -0.001 0.000 0.306 113 V C 0.912 176.963 176.094 -0.072 0.000 1.077 113 V CA -0.031 62.241 62.300 -0.047 0.000 1.073 113 V CB 0.536 32.333 31.823 -0.043 0.000 1.081 113 V HN 1.559 nan 8.190 nan 0.000 0.474 114 G N 1.361 110.117 108.800 -0.074 0.000 2.664 114 G HA2 0.248 4.208 3.960 -0.001 0.000 0.242 114 G HA3 0.248 4.208 3.960 -0.001 0.000 0.242 114 G C 0.149 174.983 174.900 -0.110 0.000 1.225 114 G CA 0.317 45.358 45.100 -0.098 0.000 0.849 114 G HN 1.166 nan 8.290 nan 0.000 0.581 115 D N -1.838 118.505 120.400 -0.094 0.000 2.340 115 D HA 0.015 4.655 4.640 -0.001 0.000 0.217 115 D C 0.938 177.225 176.300 -0.021 0.000 1.081 115 D CA -0.407 53.560 54.000 -0.055 0.000 0.842 115 D CB -0.017 40.760 40.800 -0.039 0.000 0.934 115 D HN 0.370 nan 8.370 nan 0.000 0.511 116 N N 0.041 118.686 118.700 -0.090 0.000 2.780 116 N HA -0.160 4.579 4.740 -0.001 0.000 0.248 116 N C -1.570 174.113 175.510 0.287 0.000 1.102 116 N CA 0.909 53.998 53.050 0.065 0.000 0.697 116 N CB -0.921 37.680 38.487 0.190 0.000 1.028 116 N HN 0.402 nan 8.380 nan 0.000 0.554 117 D N -1.873 118.633 120.400 0.177 0.000 2.599 117 D HA 0.414 5.053 4.640 -0.001 0.000 0.252 117 D C -2.685 173.701 176.300 0.142 0.000 1.232 117 D CA -1.176 52.938 54.000 0.191 0.000 0.819 117 D CB 1.665 42.496 40.800 0.051 0.000 1.401 117 D HN -0.149 nan 8.370 nan 0.000 0.429 118 P HA 0.116 nan 4.420 nan 0.000 0.268 118 P C 0.026 177.299 177.300 -0.045 0.000 1.208 118 P CA -0.055 63.017 63.100 -0.047 0.000 0.777 118 P CB 0.638 32.149 31.700 -0.315 0.000 0.875 119 I N 2.544 123.106 120.570 -0.014 0.000 2.618 119 I HA -0.020 4.149 4.170 -0.001 0.000 0.284 119 I C 0.190 176.171 176.117 -0.228 0.000 1.146 119 I CA 0.066 61.333 61.300 -0.055 0.000 1.425 119 I CB 0.282 38.276 38.000 -0.010 0.000 1.383 119 I HN 0.251 nan 8.210 nan 0.000 0.562 120 D N 6.773 127.027 120.400 -0.243 0.000 2.389 120 D HA 0.260 4.899 4.640 -0.001 0.000 0.247 120 D C -0.592 175.357 176.300 -0.584 0.000 1.128 120 D CA 0.140 53.878 54.000 -0.436 0.000 0.884 120 D CB 1.504 42.120 40.800 -0.308 0.000 1.194 120 D HN 0.124 nan 8.370 nan 0.000 0.441 121 V N 2.935 122.367 119.914 -0.804 0.000 2.588 121 V HA 0.348 4.467 4.120 -0.001 0.000 0.304 121 V C -0.033 175.657 176.094 -0.674 0.000 1.042 121 V CA -0.854 60.970 62.300 -0.793 0.000 0.877 121 V CB 1.818 32.997 31.823 -1.074 0.000 0.996 121 V HN 0.310 nan 8.190 nan 0.000 0.425 122 L N 3.849 124.771 121.223 -0.502 0.000 2.276 122 L HA 0.574 4.913 4.340 -0.001 0.000 0.286 122 L C 0.071 176.733 176.870 -0.346 0.000 1.024 122 L CA -0.258 54.322 54.840 -0.433 0.000 0.826 122 L CB 1.423 43.135 42.059 -0.579 0.000 1.211 122 L HN 0.599 nan 8.230 nan 0.000 0.422 123 E N 4.780 124.820 120.200 -0.266 0.000 2.109 123 E HA 0.177 4.527 4.350 -0.001 0.000 0.278 123 E C 0.410 176.912 176.600 -0.163 0.000 0.954 123 E CA -0.390 55.884 56.400 -0.210 0.000 0.779 123 E CB 1.687 31.268 29.700 -0.198 0.000 1.093 123 E HN 0.712 nan 8.360 nan 0.000 0.401 124 I N 1.601 122.057 120.570 -0.191 0.000 3.861 124 I HA 0.363 4.533 4.170 -0.001 0.000 0.329 124 I C 0.834 176.835 176.117 -0.193 0.000 1.321 124 I CA -0.578 60.585 61.300 -0.227 0.000 1.126 124 I CB 0.230 37.981 38.000 -0.415 0.000 1.018 124 I HN 0.269 nan 8.210 nan 0.000 0.407 125 G N 2.014 110.750 108.800 -0.106 0.000 2.667 125 G HA2 0.075 4.034 3.960 -0.001 0.000 0.250 125 G HA3 0.075 4.034 3.960 -0.001 0.000 0.250 125 G C 0.778 175.689 174.900 0.018 0.000 1.212 125 G CA 0.213 45.310 45.100 -0.005 0.000 0.874 125 G HN 0.649 nan 8.290 nan 0.000 0.561 126 E N -0.961 119.282 120.200 0.071 0.000 2.152 126 E HA -0.048 4.301 4.350 -0.001 0.000 0.192 126 E C 0.719 177.332 176.600 0.022 0.000 0.983 126 E CA 0.901 57.340 56.400 0.065 0.000 0.818 126 E CB -0.271 29.483 29.700 0.090 0.000 0.758 126 E HN 0.275 nan 8.360 nan 0.000 0.467 127 T N 1.708 116.270 114.554 0.012 0.000 2.907 127 T HA 0.297 4.646 4.350 -0.001 0.000 0.298 127 T C 0.297 174.979 174.700 -0.030 0.000 1.017 127 T CA -0.410 61.697 62.100 0.012 0.000 1.118 127 T CB 1.003 69.886 68.868 0.026 0.000 0.948 127 T HN 0.083 nan 8.240 nan 0.000 0.531 128 I N 2.627 123.191 120.570 -0.010 0.000 2.371 128 I HA 0.393 4.563 4.170 -0.001 0.000 0.290 128 I C 0.882 177.001 176.117 0.003 0.000 1.028 128 I CA -0.572 60.702 61.300 -0.042 0.000 1.345 128 I CB 0.790 38.795 38.000 0.009 0.000 1.407 128 I HN 0.688 nan 8.210 nan 0.000 0.501 129 A N 6.889 129.681 122.820 -0.046 0.000 2.246 129 A HA 0.612 4.932 4.320 -0.001 0.000 0.291 129 A C -0.862 176.730 177.584 0.014 0.000 1.103 129 A CA -0.201 51.800 52.037 -0.060 0.000 0.844 129 A CB 0.522 19.413 19.000 -0.181 0.000 1.136 129 A HN 0.666 nan 8.150 nan 0.000 0.500 130 Y N -2.374 117.914 120.300 -0.019 0.000 2.509 130 Y HA 0.649 5.199 4.550 -0.001 0.000 0.341 130 Y C 0.194 176.088 175.900 -0.009 0.000 1.038 130 Y CA -1.098 57.000 58.100 -0.003 0.000 1.089 130 Y CB 0.141 38.612 38.460 0.018 0.000 1.241 130 Y HN 0.447 nan 8.280 nan 0.000 0.468 131 T N 2.707 117.341 114.554 0.132 0.000 2.871 131 T HA 0.352 4.702 4.350 -0.001 0.000 0.296 131 T C 1.122 175.866 174.700 0.074 0.000 0.998 131 T CA 1.711 63.849 62.100 0.063 0.000 1.162 131 T CB -0.197 68.754 68.868 0.139 0.000 0.947 131 T HN 1.458 nan 8.240 nan 0.000 0.536 132 G N 2.753 111.520 108.800 -0.056 0.000 2.175 132 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.244 132 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.244 132 G C 0.067 174.903 174.900 -0.106 0.000 0.982 132 G CA 0.205 45.280 45.100 -0.041 0.000 0.641 132 G HN 0.836 nan 8.290 nan 0.000 0.527 133 Q N 0.228 119.801 119.800 -0.377 0.000 2.373 133 Q HA 0.518 4.857 4.340 -0.001 0.000 0.255 133 Q C -0.281 175.533 176.000 -0.310 0.000 0.980 133 Q CA -0.302 55.155 55.803 -0.577 0.000 0.882 133 Q CB 1.093 29.087 28.738 -1.239 0.000 1.249 133 Q HN 0.274 nan 8.270 nan 0.000 0.438 134 V N 4.947 124.741 119.914 -0.199 0.000 2.313 134 V HA 0.328 4.448 4.120 -0.001 0.000 0.278 134 V C -0.517 175.510 176.094 -0.112 0.000 1.017 134 V CA -0.536 61.649 62.300 -0.192 0.000 0.823 134 V CB 1.124 32.763 31.823 -0.307 0.000 1.010 134 V HN 0.743 nan 8.190 nan 0.000 0.443 135 K N 3.395 123.725 120.400 -0.117 0.000 2.123 135 K HA 0.638 4.957 4.320 -0.001 0.000 0.248 135 K C -0.578 176.010 176.600 -0.019 0.000 0.969 135 K CA -0.759 55.489 56.287 -0.065 0.000 0.882 135 K CB 1.845 34.291 32.500 -0.091 0.000 1.080 135 K HN 0.575 nan 8.250 nan 0.000 0.441 136 Q N 1.584 121.388 119.800 0.007 0.000 2.325 136 Q HA 0.383 4.723 4.340 -0.001 0.000 0.262 136 Q C -0.800 175.225 176.000 0.042 0.000 0.968 136 Q CA -0.837 54.985 55.803 0.031 0.000 0.877 136 Q CB 1.756 30.509 28.738 0.025 0.000 1.253 136 Q HN 0.444 nan 8.270 nan 0.000 0.448 137 V N -0.500 119.471 119.914 0.095 0.000 3.001 137 V HA 0.689 4.808 4.120 -0.001 0.000 0.314 137 V C -0.983 175.216 176.094 0.175 0.000 1.099 137 V CA -1.160 61.203 62.300 0.105 0.000 0.989 137 V CB 2.055 33.935 31.823 0.095 0.000 1.040 137 V HN 0.740 nan 8.190 nan 0.000 0.434 138 K N 2.643 123.120 120.400 0.128 0.000 2.182 138 K HA 0.879 5.198 4.320 -0.001 0.000 0.262 138 K C -0.279 176.424 176.600 0.172 0.000 0.957 138 K CA -0.279 56.102 56.287 0.157 0.000 0.842 138 K CB 2.118 34.661 32.500 0.073 0.000 1.099 138 K HN 1.196 nan 8.250 nan 0.000 0.438 139 A N 3.630 126.601 122.820 0.251 0.000 2.354 139 A HA 0.390 4.709 4.320 -0.001 0.000 0.269 139 A C 0.461 178.096 177.584 0.085 0.000 1.109 139 A CA -0.778 51.347 52.037 0.148 0.000 0.800 139 A CB 0.084 19.167 19.000 0.138 0.000 1.045 139 A HN 0.891 nan 8.150 nan 0.000 0.489 140 L N 1.583 122.823 121.223 0.029 0.000 2.766 140 L HA 0.449 4.789 4.340 -0.001 0.000 0.241 140 L C 1.085 177.961 176.870 0.010 0.000 1.080 140 L CA 0.622 55.474 54.840 0.020 0.000 0.909 140 L CB 0.368 42.426 42.059 -0.000 0.000 1.277 140 L HN 0.874 nan 8.230 nan 0.000 0.510 141 G N -0.142 108.653 108.800 -0.008 0.000 2.428 141 G HA2 0.542 4.502 3.960 -0.001 0.000 0.304 141 G HA3 0.542 4.502 3.960 -0.001 0.000 0.304 141 G C -2.195 172.695 174.900 -0.017 0.000 1.303 141 G CA -0.315 44.779 45.100 -0.010 0.000 0.825 141 G HN -0.135 nan 8.290 nan 0.000 0.484 142 I N -0.524 120.047 120.570 0.001 0.000 2.785 142 I HA 0.597 4.766 4.170 -0.001 0.000 0.293 142 I C -1.134 175.060 176.117 0.128 0.000 1.446 142 I CA -0.996 60.334 61.300 0.050 0.000 1.028 142 I CB 2.017 40.050 38.000 0.054 0.000 1.349 142 I HN 0.615 nan 8.210 nan 0.000 0.438 143 M N 5.910 125.627 119.600 0.196 0.000 2.664 143 M HA 0.705 5.184 4.480 -0.001 0.000 0.314 143 M C -0.610 175.913 176.300 0.372 0.000 1.200 143 M CA -0.778 54.689 55.300 0.279 0.000 0.916 143 M CB 2.115 34.867 32.600 0.252 0.000 1.717 143 M HN 0.606 nan 8.290 nan 0.000 0.470 144 A N 2.652 125.675 122.820 0.339 0.000 2.328 144 A HA 0.650 4.970 4.320 -0.001 0.000 0.318 144 A C -1.285 176.174 177.584 -0.209 0.000 1.347 144 A CA -0.551 51.440 52.037 -0.078 0.000 0.842 144 A CB 0.407 19.192 19.000 -0.359 0.000 1.148 144 A HN 0.715 nan 8.150 nan 0.000 0.499 145 L N 3.149 124.133 121.223 -0.399 0.000 2.312 145 L HA 0.580 4.920 4.340 -0.001 0.000 0.281 145 L C -0.716 175.860 176.870 -0.490 0.000 1.070 145 L CA -0.192 54.244 54.840 -0.674 0.000 0.805 145 L CB 0.931 42.595 42.059 -0.658 0.000 1.174 145 L HN 0.590 nan 8.230 nan 0.000 0.434 146 L N 4.979 125.938 121.223 -0.440 0.000 2.265 146 L HA 0.461 4.800 4.340 -0.001 0.000 0.289 146 L C -0.854 175.873 176.870 -0.238 0.000 1.033 146 L CA -0.345 54.307 54.840 -0.313 0.000 0.814 146 L CB 1.223 43.127 42.059 -0.258 0.000 1.203 146 L HN 0.562 nan 8.230 nan 0.000 0.423 147 D N 3.044 123.331 120.400 -0.190 0.000 2.696 147 D HA 0.345 4.984 4.640 -0.001 0.000 0.251 147 D C 0.479 176.718 176.300 -0.102 0.000 1.188 147 D CA 0.538 54.462 54.000 -0.127 0.000 0.876 147 D CB 1.683 42.431 40.800 -0.087 0.000 1.334 147 D HN 0.618 nan 8.370 nan 0.000 0.540 148 E N 1.708 121.856 120.200 -0.088 0.000 2.440 148 E HA -0.101 4.248 4.350 -0.001 0.000 0.246 148 E C 1.101 177.658 176.600 -0.071 0.000 1.165 148 E CA 1.635 57.993 56.400 -0.070 0.000 0.726 148 E CB -2.516 27.150 29.700 -0.056 0.000 1.271 148 E HN 1.644 nan 8.360 nan 0.000 0.397 149 G N -1.609 107.139 108.800 -0.087 0.000 2.148 149 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.254 149 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.254 149 G C 0.028 174.869 174.900 -0.098 0.000 0.981 149 G CA 0.791 45.839 45.100 -0.085 0.000 0.670 149 G HN 1.290 nan 8.290 nan 0.000 0.528 150 E N -0.004 120.125 120.200 -0.119 0.000 2.256 150 E HA 0.537 4.887 4.350 -0.001 0.000 0.267 150 E C -0.540 175.932 176.600 -0.213 0.000 0.892 150 E CA -0.736 55.583 56.400 -0.135 0.000 0.775 150 E CB 1.421 31.059 29.700 -0.102 0.000 1.207 150 E HN 0.075 nan 8.360 nan 0.000 0.420 151 T N 1.607 116.001 114.554 -0.266 0.000 2.737 151 T HA 0.095 4.445 4.350 -0.001 0.000 0.296 151 T C -0.506 173.923 174.700 -0.452 0.000 0.922 151 T CA -0.244 61.565 62.100 -0.485 0.000 1.079 151 T CB 0.248 68.720 68.868 -0.660 0.000 0.892 151 T HN 0.291 nan 8.240 nan 0.000 0.514 152 D N 3.473 123.607 120.400 -0.444 0.000 2.485 152 D HA 0.207 4.847 4.640 -0.001 0.000 0.256 152 D C -0.537 175.607 176.300 -0.260 0.000 1.141 152 D CA -0.776 53.059 54.000 -0.274 0.000 0.942 152 D CB 0.172 40.843 40.800 -0.214 0.000 1.003 152 D HN 0.472 nan 8.370 nan 0.000 0.507 153 W N 2.743 123.968 121.300 -0.125 0.000 2.158 153 W HA 0.219 4.878 4.660 -0.001 0.000 0.339 153 W C 0.925 177.335 176.519 -0.183 0.000 1.294 153 W CA -0.397 56.880 57.345 -0.113 0.000 1.231 153 W CB 0.790 30.204 29.460 -0.077 0.000 1.143 153 W HN -0.099 nan 8.180 nan 0.000 0.571 154 K N 2.712 123.161 120.400 0.082 0.000 2.640 154 K HA 0.321 4.641 4.320 -0.001 0.000 0.245 154 K C -1.109 175.427 176.600 -0.107 0.000 0.962 154 K CA -0.824 55.383 56.287 -0.132 0.000 0.896 154 K CB 1.274 33.610 32.500 -0.274 0.000 1.147 154 K HN 0.200 nan 8.250 nan 0.000 0.445 155 V N 4.057 123.852 119.914 -0.198 0.000 2.614 155 V HA 0.251 4.371 4.120 -0.001 0.000 0.291 155 V C 0.612 176.566 176.094 -0.234 0.000 1.049 155 V CA -0.579 61.604 62.300 -0.196 0.000 1.038 155 V CB 0.784 32.449 31.823 -0.263 0.000 0.980 155 V HN 0.473 nan 8.190 nan 0.000 0.481 156 I N 4.265 124.739 120.570 -0.160 0.000 2.321 156 I HA 0.696 4.866 4.170 -0.001 0.000 0.291 156 I C 0.394 176.424 176.117 -0.144 0.000 0.998 156 I CA 0.068 61.265 61.300 -0.172 0.000 1.227 156 I CB 0.742 38.671 38.000 -0.119 0.000 1.368 156 I HN 0.766 nan 8.210 nan 0.000 0.466 157 A N 7.288 130.004 122.820 -0.174 0.000 2.530 157 A HA 0.923 5.243 4.320 -0.001 0.000 0.288 157 A C -1.185 176.329 177.584 -0.117 0.000 1.172 157 A CA -0.621 51.353 52.037 -0.106 0.000 0.733 157 A CB 2.491 21.435 19.000 -0.094 0.000 1.320 157 A HN 0.650 nan 8.150 nan 0.000 0.419 158 I N 0.185 120.719 120.570 -0.061 0.000 2.692 158 I HA 0.282 4.452 4.170 -0.001 0.000 0.293 158 I C -1.215 174.886 176.117 -0.027 0.000 1.200 158 I CA -0.572 60.688 61.300 -0.066 0.000 1.036 158 I CB 1.840 39.803 38.000 -0.062 0.000 1.258 158 I HN 0.766 nan 8.210 nan 0.000 0.421 159 D N 6.735 127.114 120.400 -0.034 0.000 2.531 159 D HA -0.004 4.636 4.640 -0.001 0.000 0.239 159 D C 1.436 177.735 176.300 -0.002 0.000 1.144 159 D CA 0.312 54.301 54.000 -0.018 0.000 0.869 159 D CB 0.870 41.656 40.800 -0.024 0.000 1.160 159 D HN 0.543 nan 8.370 nan 0.000 0.484 160 I N 1.262 121.836 120.570 0.007 0.000 2.700 160 I HA -0.153 4.017 4.170 -0.001 0.000 0.261 160 I C 1.062 177.181 176.117 0.004 0.000 1.219 160 I CA 0.699 62.003 61.300 0.007 0.000 1.463 160 I CB -0.178 37.827 38.000 0.008 0.000 1.092 160 I HN 0.143 nan 8.210 nan 0.000 0.452 161 N N 1.250 119.953 118.700 0.007 0.000 2.336 161 N HA 0.031 4.771 4.740 -0.001 0.000 0.189 161 N C -0.117 175.399 175.510 0.010 0.000 1.113 161 N CA 0.176 53.232 53.050 0.009 0.000 0.858 161 N CB -0.021 38.475 38.487 0.015 0.000 0.970 161 N HN 0.522 nan 8.380 nan 0.000 0.471 162 D N 1.449 121.854 120.400 0.008 0.000 2.414 162 D HA 0.043 4.683 4.640 -0.001 0.000 0.242 162 D C -1.175 175.128 176.300 0.006 0.000 1.129 162 D CA -1.518 52.491 54.000 0.015 0.000 0.885 162 D CB 1.567 42.383 40.800 0.026 0.000 1.198 162 D HN 0.004 nan 8.370 nan 0.000 0.437 163 P HA -0.126 nan 4.420 nan 0.000 0.223 163 P C 1.007 178.286 177.300 -0.035 0.000 1.144 163 P CA 0.963 64.058 63.100 -0.007 0.000 0.783 163 P CB 0.226 31.926 31.700 0.000 0.000 0.771 164 L N -1.530 119.666 121.223 -0.044 0.000 2.554 164 L HA 0.206 4.546 4.340 -0.001 0.000 0.225 164 L C 2.539 179.339 176.870 -0.116 0.000 1.104 164 L CA 0.377 55.140 54.840 -0.129 0.000 0.866 164 L CB -0.649 41.306 42.059 -0.174 0.000 1.047 164 L HN -0.124 nan 8.230 nan 0.000 0.468 165 A N 1.553 124.346 122.820 -0.045 0.000 1.940 165 A HA -0.190 4.129 4.320 -0.001 0.000 0.221 165 A C -0.292 177.268 177.584 -0.040 0.000 1.190 165 A CA 1.981 54.000 52.037 -0.030 0.000 0.647 165 A CB -1.683 17.310 19.000 -0.011 0.000 0.821 165 A HN 0.280 nan 8.150 nan 0.000 0.457 166 P HA -0.078 nan 4.420 nan 0.000 0.226 166 P C 1.088 178.364 177.300 -0.041 0.000 1.153 166 P CA 0.950 64.031 63.100 -0.033 0.000 0.777 166 P CB 0.129 31.813 31.700 -0.026 0.000 0.794 167 K N -1.025 119.313 120.400 -0.103 0.000 2.314 167 K HA 0.158 4.477 4.320 -0.001 0.000 0.198 167 K C 0.756 177.322 176.600 -0.057 0.000 1.045 167 K CA 0.343 56.562 56.287 -0.114 0.000 0.988 167 K CB -0.162 32.112 32.500 -0.377 0.000 0.783 167 K HN 0.267 nan 8.250 nan 0.000 0.484 168 L N 2.595 123.775 121.223 -0.071 0.000 2.260 168 L HA 0.220 4.559 4.340 -0.001 0.000 0.289 168 L C 0.739 177.631 176.870 0.036 0.000 1.057 168 L CA -0.245 54.610 54.840 0.025 0.000 0.811 168 L CB 0.659 42.737 42.059 0.032 0.000 1.184 168 L HN 0.047 nan 8.230 nan 0.000 0.429 169 N N 0.613 119.349 118.700 0.059 0.000 2.360 169 N HA 0.129 4.869 4.740 -0.001 0.000 0.211 169 N C -0.302 175.237 175.510 0.048 0.000 1.147 169 N CA 0.100 53.178 53.050 0.047 0.000 0.866 169 N CB 1.296 39.809 38.487 0.044 0.000 1.206 169 N HN 0.543 nan 8.380 nan 0.000 0.478 170 D N -0.509 119.925 120.400 0.057 0.000 2.615 170 D HA 0.215 4.855 4.640 -0.001 0.000 0.267 170 D C 0.661 176.991 176.300 0.050 0.000 1.236 170 D CA -0.675 53.353 54.000 0.047 0.000 0.839 170 D CB 2.002 42.827 40.800 0.041 0.000 1.380 170 D HN -0.251 nan 8.370 nan 0.000 0.433 171 I N 1.539 122.128 120.570 0.032 0.000 2.315 171 I HA -0.231 3.938 4.170 -0.001 0.000 0.251 171 I C 1.555 177.699 176.117 0.045 0.000 1.125 171 I CA 1.866 63.182 61.300 0.026 0.000 1.392 171 I CB -0.020 37.981 38.000 0.002 0.000 1.065 171 I HN 0.373 nan 8.210 nan 0.000 0.424 172 E N 0.326 120.554 120.200 0.048 0.000 2.153 172 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 172 E C 1.785 178.439 176.600 0.090 0.000 0.988 172 E CA 1.357 57.789 56.400 0.053 0.000 0.811 172 E CB -0.359 29.365 29.700 0.041 0.000 0.746 172 E HN 0.518 nan 8.360 nan 0.000 0.466 173 D N -0.118 120.358 120.400 0.126 0.000 2.264 173 D HA -0.083 4.556 4.640 -0.001 0.000 0.208 173 D C 1.816 178.309 176.300 0.321 0.000 0.966 173 D CA 0.529 54.663 54.000 0.224 0.000 0.864 173 D CB -0.002 40.944 40.800 0.243 0.000 0.933 173 D HN 0.069 nan 8.370 nan 0.000 0.499 174 V N 0.940 120.993 119.914 0.233 0.000 2.407 174 V HA -0.206 3.913 4.120 -0.001 0.000 0.248 174 V C 2.344 178.629 176.094 0.318 0.000 1.055 174 V CA 1.472 63.941 62.300 0.281 0.000 1.049 174 V CB -0.320 31.549 31.823 0.077 0.000 0.662 174 V HN 0.064 nan 8.190 nan 0.000 0.455 175 E N 0.318 120.626 120.200 0.180 0.000 2.347 175 E HA -0.172 4.178 4.350 -0.001 0.000 0.196 175 E C 1.986 178.638 176.600 0.085 0.000 1.008 175 E CA 0.931 57.408 56.400 0.129 0.000 0.852 175 E CB -0.123 29.619 29.700 0.070 0.000 0.783 175 E HN 0.573 nan 8.360 nan 0.000 0.505 176 K N -1.327 119.114 120.400 0.068 0.000 2.098 176 K HA -0.053 4.267 4.320 -0.001 0.000 0.203 176 K C 1.124 177.560 176.600 -0.273 0.000 1.051 176 K CA 1.140 57.350 56.287 -0.127 0.000 0.957 176 K CB -0.132 32.247 32.500 -0.201 0.000 0.738 176 K HN 0.158 nan 8.250 nan 0.000 0.447 177 Y N -1.555 118.772 120.300 0.045 0.000 2.509 177 Y HA 0.237 4.786 4.550 -0.001 0.000 0.270 177 Y C -0.043 175.598 175.900 -0.433 0.000 1.103 177 Y CA -0.036 57.953 58.100 -0.185 0.000 1.278 177 Y CB 0.660 38.984 38.460 -0.227 0.000 1.087 177 Y HN -0.112 nan 8.280 nan 0.000 0.542 178 F N 1.327 121.366 119.950 0.147 0.000 2.577 178 F HA 0.361 4.887 4.527 -0.001 0.000 0.342 178 F C -2.567 173.272 175.800 0.065 0.000 1.479 178 F CA -3.207 54.853 58.000 0.101 0.000 1.110 178 F CB 0.173 39.231 39.000 0.097 0.000 1.306 178 F HN -0.213 nan 8.300 nan 0.000 0.554 179 P HA 0.091 nan 4.420 nan 0.000 0.261 179 P C 0.987 178.352 177.300 0.108 0.000 1.183 179 P CA 1.406 64.567 63.100 0.101 0.000 0.761 179 P CB 1.127 32.853 31.700 0.043 0.000 0.785 180 G N 2.490 111.348 108.800 0.096 0.000 2.217 180 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.246 180 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.246 180 G C 0.622 175.584 174.900 0.104 0.000 0.990 180 G CA 0.254 45.407 45.100 0.088 0.000 0.627 180 G HN 0.548 nan 8.290 nan 0.000 0.522 181 L N 0.851 122.154 121.223 0.132 0.000 2.046 181 L HA 0.266 4.606 4.340 -0.001 0.000 0.208 181 L C 2.673 179.598 176.870 0.092 0.000 1.077 181 L CA 2.472 57.383 54.840 0.118 0.000 0.747 181 L CB -0.461 41.682 42.059 0.139 0.000 0.896 181 L HN 0.421 nan 8.230 nan 0.000 0.432 182 L N -1.066 120.204 121.223 0.079 0.000 2.093 182 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 182 L C 2.743 179.638 176.870 0.042 0.000 1.085 182 L CA 1.082 55.955 54.840 0.055 0.000 0.755 182 L CB -0.434 41.643 42.059 0.029 0.000 0.904 182 L HN 0.232 nan 8.230 nan 0.000 0.435 183 R N -0.194 120.332 120.500 0.044 0.000 2.092 183 R HA -0.103 4.237 4.340 -0.001 0.000 0.231 183 R C 2.424 178.766 176.300 0.070 0.000 1.119 183 R CA 1.251 57.372 56.100 0.035 0.000 0.970 183 R CB -0.373 29.951 30.300 0.041 0.000 0.864 183 R HN 0.331 nan 8.270 nan 0.000 0.440 184 A N 0.289 123.166 122.820 0.095 0.000 1.930 184 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 184 A C 2.124 179.749 177.584 0.068 0.000 1.175 184 A CA 1.745 53.853 52.037 0.120 0.000 0.627 184 A CB -0.686 18.402 19.000 0.147 0.000 0.815 184 A HN 0.240 nan 8.150 nan 0.000 0.443 185 T N 0.453 115.067 114.554 0.100 0.000 2.708 185 T HA -0.174 4.175 4.350 -0.001 0.000 0.266 185 T C 2.026 176.925 174.700 0.331 0.000 1.037 185 T CA 1.367 63.601 62.100 0.223 0.000 1.146 185 T CB -0.440 68.612 68.868 0.308 0.000 0.865 185 T HN 0.605 nan 8.240 nan 0.000 0.435 186 N N 0.987 119.792 118.700 0.175 0.000 2.069 186 N HA -0.168 4.571 4.740 -0.001 0.000 0.191 186 N C 2.003 177.660 175.510 0.246 0.000 1.031 186 N CA 1.588 54.667 53.050 0.048 0.000 0.852 186 N CB -0.177 38.163 38.487 -0.244 0.000 1.018 186 N HN 0.566 nan 8.380 nan 0.000 0.423 187 E N -0.540 119.766 120.200 0.177 0.000 2.058 187 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 187 E C 1.973 178.692 176.600 0.197 0.000 0.997 187 E CA 1.179 57.692 56.400 0.188 0.000 0.801 187 E CB -0.422 29.391 29.700 0.188 0.000 0.746 187 E HN 0.466 nan 8.360 nan 0.000 0.450 188 W N 0.123 121.372 121.300 -0.085 0.000 2.333 188 W HA -0.220 4.439 4.660 -0.001 0.000 0.316 188 W C 1.942 178.304 176.519 -0.262 0.000 1.215 188 W CA 1.856 59.025 57.345 -0.294 0.000 1.278 188 W CB -0.468 28.615 29.460 -0.628 0.000 1.154 188 W HN 0.101 nan 8.180 nan 0.000 0.486 189 F N -0.008 120.166 119.950 0.372 0.000 2.365 189 F HA -0.027 4.499 4.527 -0.000 0.000 0.300 189 F C 2.510 178.447 175.800 0.229 0.000 1.090 189 F CA 1.668 59.790 58.000 0.203 0.000 1.408 189 F CB -0.887 38.262 39.000 0.249 0.000 1.060 189 F HN -0.143 nan 8.300 nan 0.000 0.534 190 R N 1.018 121.764 120.500 0.410 0.000 2.090 190 R HA -0.057 4.283 4.340 -0.001 0.000 0.228 190 R C 1.957 178.334 176.300 0.128 0.000 1.110 190 R CA 1.688 57.958 56.100 0.282 0.000 0.973 190 R CB -0.202 30.291 30.300 0.322 0.000 0.869 190 R HN 0.483 nan 8.270 nan 0.000 0.440 191 I N -1.811 118.793 120.570 0.057 0.000 4.181 191 I HA 0.104 4.274 4.170 -0.001 0.000 0.331 191 I C 1.339 177.340 176.117 -0.194 0.000 1.312 191 I CA -0.336 60.927 61.300 -0.061 0.000 1.146 191 I CB -0.134 37.834 38.000 -0.053 0.000 1.074 191 I HN 0.022 nan 8.210 nan 0.000 0.402 192 Y N 2.357 122.312 120.300 -0.576 0.000 2.365 192 Y HA -0.034 4.516 4.550 -0.001 0.000 0.287 192 Y C 1.734 177.339 175.900 -0.492 0.000 1.162 192 Y CA 0.993 58.615 58.100 -0.797 0.000 1.260 192 Y CB -0.958 36.596 38.460 -1.510 0.000 0.976 192 Y HN 0.121 nan 8.280 nan 0.000 0.548 193 K N 0.219 120.152 120.400 -0.779 0.000 2.361 193 K HA 0.221 4.540 4.320 -0.001 0.000 0.194 193 K C 1.816 178.185 176.600 -0.384 0.000 1.032 193 K CA 0.433 56.328 56.287 -0.654 0.000 1.048 193 K CB 0.075 32.175 32.500 -0.666 0.000 0.842 193 K HN 0.356 nan 8.250 nan 0.000 0.526 194 I N 1.842 122.226 120.570 -0.310 0.000 2.194 194 I HA -0.224 3.946 4.170 -0.001 0.000 0.246 194 I C -0.938 175.024 176.117 -0.258 0.000 1.093 194 I CA 1.377 62.544 61.300 -0.222 0.000 1.355 194 I CB -0.949 36.957 38.000 -0.157 0.000 1.046 194 I HN 0.026 nan 8.210 nan 0.000 0.413 195 P HA -0.116 nan 4.420 nan 0.000 0.225 195 P C 0.595 177.676 177.300 -0.364 0.000 1.148 195 P CA 1.220 63.980 63.100 -0.568 0.000 0.779 195 P CB -0.025 31.085 31.700 -0.983 0.000 0.780 196 D N -1.941 118.289 120.400 -0.284 0.000 2.328 196 D HA 0.146 4.785 4.640 -0.001 0.000 0.221 196 D C 1.653 177.869 176.300 -0.140 0.000 1.072 196 D CA 0.732 54.617 54.000 -0.191 0.000 0.850 196 D CB -0.046 40.636 40.800 -0.198 0.000 0.922 196 D HN 0.123 nan 8.370 nan 0.000 0.516 197 G N 0.637 109.355 108.800 -0.138 0.000 2.213 197 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.236 197 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.236 197 G C 0.536 175.376 174.900 -0.099 0.000 0.991 197 G CA -0.219 44.825 45.100 -0.094 0.000 0.629 197 G HN 0.152 nan 8.290 nan 0.000 0.517 198 K N 1.589 121.909 120.400 -0.134 0.000 2.180 198 K HA 0.466 4.786 4.320 -0.001 0.000 0.251 198 K C -1.916 174.611 176.600 -0.121 0.000 1.014 198 K CA -1.343 54.864 56.287 -0.132 0.000 0.913 198 K CB 0.816 33.208 32.500 -0.180 0.000 1.008 198 K HN 0.326 nan 8.250 nan 0.000 0.490 199 P HA 0.124 nan 4.420 nan 0.000 0.284 199 P C -0.699 176.552 177.300 -0.083 0.000 1.292 199 P CA -0.527 62.527 63.100 -0.076 0.000 0.800 199 P CB 0.515 32.180 31.700 -0.058 0.000 1.188 200 E N 0.642 120.810 120.200 -0.052 0.000 2.390 200 E HA 0.138 4.487 4.350 -0.001 0.000 0.261 200 E C -0.247 176.334 176.600 -0.032 0.000 1.076 200 E CA -0.548 55.833 56.400 -0.031 0.000 0.905 200 E CB 0.026 29.729 29.700 0.006 0.000 0.984 200 E HN 0.230 nan 8.360 nan 0.000 0.427 201 N N 1.712 120.402 118.700 -0.016 0.000 2.493 201 N HA 0.122 4.862 4.740 -0.001 0.000 0.275 201 N C -0.425 175.047 175.510 -0.063 0.000 1.186 201 N CA -0.457 52.556 53.050 -0.063 0.000 0.978 201 N CB 1.032 39.474 38.487 -0.076 0.000 1.184 201 N HN 0.487 nan 8.380 nan 0.000 0.487 202 Q N 0.486 120.207 119.800 -0.132 0.000 2.215 202 Q HA 0.484 4.823 4.340 -0.001 0.000 0.256 202 Q C -0.853 175.021 176.000 -0.209 0.000 0.972 202 Q CA -0.356 55.401 55.803 -0.076 0.000 0.889 202 Q CB 1.357 30.049 28.738 -0.077 0.000 1.281 202 Q HN 0.432 nan 8.270 nan 0.000 0.456 203 F N 0.033 119.953 119.950 -0.050 0.000 2.508 203 F HA 0.578 5.105 4.527 -0.001 0.000 0.325 203 F C 0.275 175.994 175.800 -0.136 0.000 1.090 203 F CA -0.761 57.197 58.000 -0.071 0.000 0.945 203 F CB 1.738 40.735 39.000 -0.006 0.000 1.156 203 F HN 0.578 nan 8.300 nan 0.000 0.463 204 A N 2.013 124.797 122.820 -0.060 0.000 2.287 204 A HA 0.602 4.922 4.320 -0.001 0.000 0.273 204 A C -0.388 177.072 177.584 -0.207 0.000 1.091 204 A CA -0.367 51.448 52.037 -0.371 0.000 0.817 204 A CB -0.195 18.312 19.000 -0.823 0.000 1.069 204 A HN 0.872 nan 8.150 nan 0.000 0.492 205 F N -0.475 119.498 119.950 0.037 0.000 3.034 205 F HA -0.252 4.275 4.527 -0.001 0.000 0.286 205 F C 1.118 176.929 175.800 0.018 0.000 0.804 205 F CA 0.961 58.974 58.000 0.021 0.000 1.161 205 F CB -2.574 36.420 39.000 -0.010 0.000 1.317 205 F HN 0.779 nan 8.300 nan 0.000 0.453 206 S N -1.834 113.942 115.700 0.127 0.000 3.635 206 S HA 0.026 4.496 4.470 -0.001 0.000 0.328 206 S C 1.578 176.212 174.600 0.056 0.000 1.135 206 S CA 1.084 59.337 58.200 0.089 0.000 0.942 206 S CB -1.548 61.694 63.200 0.070 0.000 0.930 206 S HN 2.344 nan 8.310 nan 0.000 0.512 207 G N 0.314 109.160 108.800 0.077 0.000 2.179 207 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.260 207 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.260 207 G C -0.234 174.597 174.900 -0.114 0.000 0.977 207 G CA 0.577 45.571 45.100 -0.177 0.000 0.641 207 G HN 0.870 nan 8.290 nan 0.000 0.533 208 E N 0.813 121.035 120.200 0.036 0.000 2.384 208 E HA 0.508 4.858 4.350 -0.001 0.000 0.266 208 E C 0.673 177.272 176.600 -0.001 0.000 1.012 208 E CA 0.101 56.504 56.400 0.005 0.000 0.901 208 E CB 0.486 30.191 29.700 0.009 0.000 0.967 208 E HN 0.725 nan 8.360 nan 0.000 0.435 209 A N 5.688 128.482 122.820 -0.042 0.000 2.302 209 A HA 0.231 4.551 4.320 -0.001 0.000 0.295 209 A C -0.320 177.200 177.584 -0.106 0.000 1.235 209 A CA -0.720 51.295 52.037 -0.038 0.000 0.876 209 A CB 0.446 19.430 19.000 -0.027 0.000 1.133 209 A HN 0.482 nan 8.150 nan 0.000 0.533 210 K N 1.935 122.221 120.400 -0.190 0.000 2.138 210 K HA 0.149 4.469 4.320 -0.001 0.000 0.251 210 K C 0.336 176.864 176.600 -0.121 0.000 1.015 210 K CA -0.372 55.729 56.287 -0.310 0.000 0.917 210 K CB 0.487 32.543 32.500 -0.740 0.000 1.021 210 K HN 0.889 nan 8.250 nan 0.000 0.485 211 N N -0.012 118.646 118.700 -0.071 0.000 2.327 211 N HA 0.006 4.746 4.740 -0.001 0.000 0.257 211 N C 0.816 176.350 175.510 0.040 0.000 1.281 211 N CA -0.278 52.770 53.050 -0.003 0.000 0.942 211 N CB 0.529 39.020 38.487 0.006 0.000 1.199 211 N HN 0.509 nan 8.380 nan 0.000 0.532 212 K N -0.558 119.865 120.400 0.038 0.000 2.020 212 K HA -0.306 4.013 4.320 -0.001 0.000 0.212 212 K C 2.189 178.822 176.600 0.055 0.000 1.050 212 K CA 2.727 59.043 56.287 0.048 0.000 0.929 212 K CB -0.671 31.859 32.500 0.050 0.000 0.714 212 K HN 0.582 nan 8.250 nan 0.000 0.443 213 K N 0.521 120.953 120.400 0.053 0.000 2.059 213 K HA -0.247 4.073 4.320 -0.001 0.000 0.212 213 K C 2.009 178.629 176.600 0.034 0.000 1.050 213 K CA 2.080 58.392 56.287 0.042 0.000 0.927 213 K CB -1.545 30.979 32.500 0.040 0.000 0.714 213 K HN 0.495 nan 8.250 nan 0.000 0.447 214 Y N 0.841 121.103 120.300 -0.064 0.000 2.181 214 Y HA -0.025 4.525 4.550 -0.001 0.000 0.288 214 Y C 2.860 178.669 175.900 -0.151 0.000 1.146 214 Y CA 1.456 59.494 58.100 -0.104 0.000 1.164 214 Y CB -0.504 37.876 38.460 -0.134 0.000 0.982 214 Y HN 0.332 nan 8.280 nan 0.000 0.515 215 A N 0.220 123.092 122.820 0.086 0.000 1.883 215 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 215 A C 2.265 179.781 177.584 -0.114 0.000 1.186 215 A CA 1.985 54.001 52.037 -0.035 0.000 0.624 215 A CB -1.237 17.757 19.000 -0.011 0.000 0.822 215 A HN 0.541 nan 8.150 nan 0.000 0.444 216 L N -0.472 120.726 121.223 -0.042 0.000 2.127 216 L HA -0.214 4.125 4.340 -0.001 0.000 0.211 216 L C 2.064 178.898 176.870 -0.061 0.000 1.089 216 L CA 1.355 56.194 54.840 -0.003 0.000 0.757 216 L CB -0.687 41.415 42.059 0.072 0.000 0.899 216 L HN 0.340 nan 8.230 nan 0.000 0.434 217 D N 0.224 120.537 120.400 -0.145 0.000 2.097 217 D HA -0.150 4.490 4.640 -0.001 0.000 0.197 217 D C 2.264 178.438 176.300 -0.210 0.000 0.984 217 D CA 1.161 55.054 54.000 -0.178 0.000 0.826 217 D CB -0.010 40.619 40.800 -0.286 0.000 0.973 217 D HN 0.175 nan 8.370 nan 0.000 0.460 218 I N 1.081 121.436 120.570 -0.359 0.000 2.286 218 I HA -0.182 3.988 4.170 -0.001 0.000 0.248 218 I C 2.491 178.441 176.117 -0.280 0.000 1.115 218 I CA 0.710 61.744 61.300 -0.443 0.000 1.392 218 I CB -0.876 36.585 38.000 -0.898 0.000 1.065 218 I HN 0.042 nan 8.210 nan 0.000 0.418 219 I N 1.302 121.739 120.570 -0.222 0.000 2.163 219 I HA -0.279 3.890 4.170 -0.001 0.000 0.240 219 I C 3.001 179.100 176.117 -0.031 0.000 1.081 219 I CA 1.819 63.020 61.300 -0.165 0.000 1.353 219 I CB -0.798 37.022 38.000 -0.300 0.000 1.054 219 I HN 0.179 nan 8.210 nan 0.000 0.407 220 K N 0.870 121.287 120.400 0.029 0.000 2.063 220 K HA -0.257 4.063 4.320 -0.001 0.000 0.208 220 K C 1.940 178.626 176.600 0.143 0.000 1.048 220 K CA 2.031 58.404 56.287 0.143 0.000 0.928 220 K CB -1.164 31.410 32.500 0.124 0.000 0.713 220 K HN 0.587 nan 8.250 nan 0.000 0.442 221 E N 0.463 120.700 120.200 0.062 0.000 2.051 221 E HA -0.196 4.154 4.350 -0.001 0.000 0.192 221 E C 2.305 178.982 176.600 0.127 0.000 0.991 221 E CA 2.174 58.617 56.400 0.073 0.000 0.799 221 E CB -0.226 29.492 29.700 0.029 0.000 0.748 221 E HN 0.718 nan 8.360 nan 0.000 0.449 222 T N -1.750 112.874 114.554 0.115 0.000 2.915 222 T HA -0.194 4.155 4.350 -0.001 0.000 0.269 222 T C 1.822 176.725 174.700 0.338 0.000 1.071 222 T CA 1.495 63.710 62.100 0.191 0.000 1.132 222 T CB -0.459 68.488 68.868 0.132 0.000 0.878 222 T HN 0.257 nan 8.240 nan 0.000 0.479 223 H N 1.844 121.023 119.070 0.182 0.000 2.363 223 H HA 0.048 4.604 4.556 -0.001 0.000 0.301 223 H C 1.746 177.289 175.328 0.358 0.000 1.074 223 H CA 1.491 57.694 56.048 0.258 0.000 1.354 223 H CB -0.578 29.288 29.762 0.174 0.000 1.397 223 H HN 0.285 nan 8.280 nan 0.000 0.516 224 D N -0.551 119.979 120.400 0.216 0.000 2.117 224 D HA -0.115 4.524 4.640 -0.001 0.000 0.197 224 D C 2.289 178.684 176.300 0.159 0.000 0.987 224 D CA 1.366 55.433 54.000 0.111 0.000 0.829 224 D CB -0.267 40.591 40.800 0.097 0.000 0.961 224 D HN 0.302 nan 8.370 nan 0.000 0.460 225 S N 0.039 115.887 115.700 0.246 0.000 2.383 225 S HA -0.175 4.295 4.470 -0.001 0.000 0.229 225 S C 1.644 176.509 174.600 0.440 0.000 1.030 225 S CA 0.927 59.324 58.200 0.327 0.000 1.002 225 S CB -0.365 63.040 63.200 0.341 0.000 0.829 225 S HN 0.470 nan 8.310 nan 0.000 0.467 226 W N 2.514 123.999 121.300 0.308 0.000 2.381 226 W HA -0.035 4.625 4.660 -0.001 0.000 0.301 226 W C 1.914 178.458 176.519 0.041 0.000 1.205 226 W CA 1.060 58.546 57.345 0.235 0.000 1.285 226 W CB -0.205 29.436 29.460 0.301 0.000 1.133 226 W HN 0.108 nan 8.180 nan 0.000 0.521 227 K N -0.178 120.174 120.400 -0.080 0.000 2.057 227 K HA -0.260 4.060 4.320 -0.001 0.000 0.207 227 K C 2.566 178.966 176.600 -0.333 0.000 1.049 227 K CA 2.194 58.260 56.287 -0.367 0.000 0.931 227 K CB -0.642 31.765 32.500 -0.155 0.000 0.714 227 K HN 0.372 nan 8.250 nan 0.000 0.440 228 Q N 1.344 121.055 119.800 -0.148 0.000 2.030 228 Q HA -0.166 4.173 4.340 -0.001 0.000 0.204 228 Q C 2.094 177.982 176.000 -0.187 0.000 0.986 228 Q CA 1.927 57.669 55.803 -0.102 0.000 0.843 228 Q CB -0.985 27.765 28.738 0.020 0.000 0.904 228 Q HN 0.340 nan 8.270 nan 0.000 0.420 229 L N -0.587 120.497 121.223 -0.231 0.000 2.012 229 L HA -0.068 4.271 4.340 -0.001 0.000 0.210 229 L C 2.450 179.014 176.870 -0.510 0.000 1.073 229 L CA 2.064 56.679 54.840 -0.374 0.000 0.748 229 L CB -0.303 41.429 42.059 -0.545 0.000 0.891 229 L HN 0.483 nan 8.230 nan 0.000 0.431 230 I N -0.096 120.019 120.570 -0.758 0.000 2.676 230 I HA 0.047 4.217 4.170 -0.001 0.000 0.259 230 I C 1.357 177.182 176.117 -0.487 0.000 1.194 230 I CA 0.523 61.361 61.300 -0.770 0.000 1.473 230 I CB -0.689 36.575 38.000 -1.227 0.000 1.096 230 I HN 0.268 nan 8.210 nan 0.000 0.443 231 A N -0.407 122.172 122.820 -0.402 0.000 2.287 231 A HA 0.538 4.858 4.320 -0.001 0.000 0.273 231 A C 1.686 179.153 177.584 -0.195 0.000 1.091 231 A CA 0.052 51.934 52.037 -0.258 0.000 0.817 231 A CB -0.471 18.402 19.000 -0.211 0.000 1.069 231 A HN 0.422 nan 8.150 nan 0.000 0.492 232 G N 0.541 109.255 108.800 -0.144 0.000 2.896 232 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.225 232 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.225 232 G C 1.006 175.846 174.900 -0.101 0.000 1.265 232 G CA 1.791 46.825 45.100 -0.110 0.000 0.778 232 G HN 1.553 nan 8.290 nan 0.000 0.714 233 K N 0.668 121.019 120.400 -0.082 0.000 2.228 233 K HA 0.704 5.024 4.320 -0.001 0.000 0.284 233 K C 0.668 177.226 176.600 -0.069 0.000 1.088 233 K CA 0.906 57.154 56.287 -0.065 0.000 0.941 233 K CB -0.548 31.924 32.500 -0.046 0.000 1.158 233 K HN 1.075 nan 8.250 nan 0.000 0.438 239 G N 1.902 110.729 108.800 0.044 0.000 2.220 239 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.269 239 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.269 239 G C 0.161 175.093 174.900 0.052 0.000 0.977 239 G CA 0.784 45.913 45.100 0.048 0.000 0.634 239 G HN 0.301 nan 8.290 nan 0.000 0.539 240 I N 1.769 122.362 120.570 0.038 0.000 2.517 240 I HA 0.153 4.323 4.170 -0.001 0.000 0.285 240 I C 0.270 176.398 176.117 0.018 0.000 1.106 240 I CA -0.347 60.980 61.300 0.046 0.000 1.402 240 I CB 0.712 38.694 38.000 -0.030 0.000 1.399 240 I HN 0.039 nan 8.210 nan 0.000 0.535 241 D N 7.378 127.825 120.400 0.079 0.000 2.317 241 D HA 0.148 4.787 4.640 -0.001 0.000 0.252 241 D C 0.391 176.735 176.300 0.073 0.000 1.174 241 D CA -0.017 54.021 54.000 0.063 0.000 0.866 241 D CB 1.201 42.059 40.800 0.096 0.000 1.127 241 D HN 0.442 nan 8.370 nan 0.000 0.467 242 L N 2.975 124.149 121.223 -0.083 0.000 2.700 242 L HA 0.107 4.447 4.340 -0.001 0.000 0.234 242 L C 0.887 177.619 176.870 -0.230 0.000 1.156 242 L CA -0.147 54.499 54.840 -0.323 0.000 0.946 242 L CB 0.127 41.938 42.059 -0.413 0.000 1.216 242 L HN 0.232 nan 8.230 nan 0.000 0.493 243 T N 2.059 116.591 114.554 -0.036 0.000 2.908 243 T HA 0.149 4.499 4.350 -0.001 0.000 0.301 243 T C 0.091 174.832 174.700 0.068 0.000 1.019 243 T CA 0.189 62.290 62.100 0.001 0.000 1.152 243 T CB 0.138 69.022 68.868 0.026 0.000 0.966 243 T HN 0.513 nan 8.240 nan 0.000 0.540 244 N N -0.315 118.408 118.700 0.038 0.000 2.525 244 N HA 0.519 5.259 4.740 -0.001 0.000 0.270 244 N C -0.149 175.370 175.510 0.016 0.000 1.321 244 N CA -1.065 52.051 53.050 0.110 0.000 0.797 244 N CB 1.511 40.102 38.487 0.174 0.000 1.529 244 N HN 0.289 nan 8.380 nan 0.000 0.491 245 V N -3.905 116.043 119.914 0.056 0.000 3.330 245 V HA 0.396 4.515 4.120 -0.001 0.000 0.309 245 V C 0.553 176.770 176.094 0.205 0.000 1.481 245 V CA 0.765 63.022 62.300 -0.071 0.000 1.068 245 V CB -0.303 31.482 31.823 -0.064 0.000 0.935 245 V HN 0.974 nan 8.190 nan 0.000 0.453 246 T N -2.021 112.743 114.554 0.350 0.000 3.058 246 T HA 0.455 4.805 4.350 -0.001 0.000 0.278 246 T C 0.256 175.124 174.700 0.280 0.000 0.974 246 T CA 0.068 62.370 62.100 0.337 0.000 0.893 246 T CB -0.066 68.936 68.868 0.224 0.000 1.138 246 T HN 0.349 nan 8.240 nan 0.000 0.529 247 L N 1.916 123.331 121.223 0.320 0.000 2.387 247 L HA 0.441 4.780 4.340 -0.001 0.000 0.259 247 L C -2.189 174.554 176.870 -0.212 0.000 1.050 247 L CA -2.382 52.510 54.840 0.086 0.000 0.922 247 L CB 1.631 43.776 42.059 0.143 0.000 1.280 247 L HN -0.129 nan 8.230 nan 0.000 0.449 248 P HA -0.182 nan 4.420 nan 0.000 0.217 248 P C 1.230 178.272 177.300 -0.431 0.000 1.148 248 P CA 1.784 64.244 63.100 -1.066 0.000 0.828 248 P CB 0.162 31.424 31.700 -0.730 0.000 0.783 249 D N -1.097 119.156 120.400 -0.246 0.000 2.378 249 D HA -0.016 4.624 4.640 -0.001 0.000 0.227 249 D C 0.853 177.085 176.300 -0.114 0.000 1.012 249 D CA 0.977 54.889 54.000 -0.145 0.000 0.905 249 D CB -0.916 39.818 40.800 -0.109 0.000 0.895 249 D HN 0.293 nan 8.370 nan 0.000 0.532 250 T N -3.783 110.711 114.554 -0.100 0.000 2.867 250 T HA 0.477 4.826 4.350 -0.001 0.000 0.282 250 T C -2.005 172.673 174.700 -0.038 0.000 1.000 250 T CA -1.533 60.517 62.100 -0.085 0.000 1.042 250 T CB 2.011 70.820 68.868 -0.098 0.000 0.973 250 T HN -0.189 nan 8.240 nan 0.000 0.465 251 P HA -0.071 nan 4.420 nan 0.000 0.217 251 P C 1.315 178.604 177.300 -0.019 0.000 1.148 251 P CA 1.118 64.192 63.100 -0.043 0.000 0.828 251 P CB -0.119 31.538 31.700 -0.072 0.000 0.783 252 T N -6.099 108.434 114.554 -0.035 0.000 3.122 252 T HA 0.046 4.396 4.350 -0.001 0.000 0.250 252 T C 0.422 175.138 174.700 0.026 0.000 1.067 252 T CA -0.478 61.604 62.100 -0.030 0.000 0.966 252 T CB -1.055 67.757 68.868 -0.094 0.000 1.002 252 T HN -0.027 nan 8.240 nan 0.000 0.542 253 Y N 2.702 122.967 120.300 -0.059 0.000 2.683 253 Y HA 0.336 4.886 4.550 -0.001 0.000 0.340 253 Y C 0.322 176.212 175.900 -0.016 0.000 1.245 253 Y CA 0.131 58.214 58.100 -0.029 0.000 1.485 253 Y CB 0.372 38.818 38.460 -0.023 0.000 1.328 253 Y HN 0.211 nan 8.280 nan 0.000 0.603 254 S N 3.686 118.974 115.700 -0.686 0.000 2.277 254 S HA 0.354 4.824 4.470 -0.001 0.000 0.230 254 S C 0.170 174.468 174.600 -0.503 0.000 0.893 254 S CA -0.207 57.703 58.200 -0.483 0.000 1.044 254 S CB -0.160 62.920 63.200 -0.200 0.000 1.252 254 S HN 1.050 nan 8.310 nan 0.000 0.393 255 K N 2.009 122.080 120.400 -0.548 0.000 2.209 255 K HA 0.262 4.582 4.320 -0.001 0.000 0.204 255 K C 2.206 178.709 176.600 -0.163 0.000 1.048 255 K CA 1.800 57.905 56.287 -0.303 0.000 0.940 255 K CB -1.038 31.357 32.500 -0.175 0.000 0.729 255 K HN 1.212 nan 8.250 nan 0.000 0.451 256 A N 1.058 123.792 122.820 -0.142 0.000 2.024 256 A HA 0.208 4.527 4.320 -0.001 0.000 0.220 256 A C 2.768 180.302 177.584 -0.083 0.000 1.164 256 A CA 1.864 53.848 52.037 -0.090 0.000 0.643 256 A CB -0.787 18.169 19.000 -0.072 0.000 0.806 256 A HN 0.891 nan 8.150 nan 0.000 0.451 257 A N -0.179 122.583 122.820 -0.098 0.000 1.892 257 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 257 A C 2.446 179.986 177.584 -0.073 0.000 1.188 257 A CA 2.272 54.265 52.037 -0.073 0.000 0.631 257 A CB -1.059 17.902 19.000 -0.064 0.000 0.822 257 A HN 0.487 nan 8.150 nan 0.000 0.447 258 S N 0.355 116.010 115.700 -0.074 0.000 2.365 258 S HA -0.194 4.276 4.470 -0.001 0.000 0.225 258 S C 1.547 176.094 174.600 -0.087 0.000 1.039 258 S CA 1.560 59.717 58.200 -0.072 0.000 1.033 258 S CB -0.549 62.621 63.200 -0.051 0.000 0.887 258 S HN 0.664 nan 8.310 nan 0.000 0.447 259 D N 1.560 121.917 120.400 -0.072 0.000 2.264 259 D HA 0.020 4.660 4.640 -0.001 0.000 0.208 259 D C 1.797 178.054 176.300 -0.072 0.000 0.966 259 D CA 0.924 54.884 54.000 -0.066 0.000 0.864 259 D CB -0.216 40.554 40.800 -0.050 0.000 0.933 259 D HN 0.455 nan 8.370 nan 0.000 0.499 260 A N 0.680 123.454 122.820 -0.077 0.000 2.206 260 A HA 0.002 4.322 4.320 -0.001 0.000 0.211 260 A C 1.050 178.574 177.584 -0.101 0.000 1.158 260 A CA 0.025 52.019 52.037 -0.071 0.000 0.761 260 A CB -0.090 18.877 19.000 -0.055 0.000 0.801 260 A HN 0.038 nan 8.150 nan 0.000 0.473 261 I N 2.272 122.745 120.570 -0.160 0.000 2.471 261 I HA 0.157 4.327 4.170 -0.001 0.000 0.286 261 I C -1.975 174.026 176.117 -0.192 0.000 1.079 261 I CA -2.497 58.642 61.300 -0.269 0.000 1.398 261 I CB 0.031 37.743 38.000 -0.480 0.000 1.403 261 I HN 0.141 nan 8.210 nan 0.000 0.530 262 P HA 0.204 nan 4.420 nan 0.000 0.271 262 P C -2.557 174.698 177.300 -0.075 0.000 1.218 262 P CA -1.080 61.975 63.100 -0.076 0.000 0.780 262 P CB -0.213 31.471 31.700 -0.028 0.000 0.901 263 P HA 0.009 nan 4.420 nan 0.000 0.270 263 P C -0.260 177.040 177.300 0.001 0.000 1.223 263 P CA -0.075 63.011 63.100 -0.024 0.000 0.785 263 P CB 0.301 31.992 31.700 -0.014 0.000 0.923 264 A N 1.943 124.769 122.820 0.011 0.000 2.561 264 A HA 0.137 4.457 4.320 -0.001 0.000 0.251 264 A C 0.907 178.510 177.584 0.032 0.000 1.062 264 A CA 0.417 52.472 52.037 0.030 0.000 0.761 264 A CB -0.849 18.169 19.000 0.030 0.000 0.986 264 A HN 0.466 nan 8.150 nan 0.000 0.510 265 S N 3.886 119.612 115.700 0.042 0.000 2.078 265 S HA 0.382 4.852 4.470 -0.001 0.000 0.168 265 S C -0.294 174.340 174.600 0.057 0.000 1.542 265 S CA -0.727 57.499 58.200 0.044 0.000 1.223 265 S CB -0.650 62.578 63.200 0.046 0.000 1.152 265 S HN 0.535 nan 8.310 nan 0.000 0.452 266 L N 3.523 124.778 121.223 0.054 0.000 2.530 266 L HA 0.390 4.730 4.340 -0.001 0.000 0.273 266 L C 0.525 177.433 176.870 0.064 0.000 1.141 266 L CA 0.791 55.671 54.840 0.067 0.000 0.905 266 L CB -1.056 41.035 42.059 0.054 0.000 1.202 266 L HN 0.481 nan 8.230 nan 0.000 0.473 267 K N 1.780 122.229 120.400 0.082 0.000 2.295 267 K HA 0.778 5.098 4.320 -0.001 0.000 0.239 267 K C -0.290 176.349 176.600 0.066 0.000 0.991 267 K CA -0.878 55.449 56.287 0.068 0.000 0.845 267 K CB 2.007 34.550 32.500 0.071 0.000 1.197 267 K HN 0.621 nan 8.250 nan 0.000 0.441 268 A N 1.594 124.443 122.820 0.047 0.000 2.440 268 A HA 0.113 4.433 4.320 -0.001 0.000 0.251 268 A C -0.672 176.931 177.584 0.032 0.000 1.089 268 A CA -0.314 51.746 52.037 0.037 0.000 0.779 268 A CB -0.120 18.897 19.000 0.028 0.000 1.022 268 A HN 0.679 nan 8.150 nan 0.000 0.492 269 D N 1.301 121.713 120.400 0.021 0.000 2.648 269 D HA 0.286 4.926 4.640 -0.001 0.000 0.229 269 D C 0.717 177.020 176.300 0.006 0.000 1.119 269 D CA 1.553 55.552 54.000 -0.002 0.000 0.850 269 D CB 0.421 41.216 40.800 -0.008 0.000 1.169 269 D HN 0.746 nan 8.370 nan 0.000 0.489 270 A N 3.954 126.776 122.820 0.004 0.000 2.351 270 A HA 0.504 4.824 4.320 -0.001 0.000 0.257 270 A C -2.134 175.459 177.584 0.016 0.000 1.087 270 A CA -1.121 50.926 52.037 0.018 0.000 0.798 270 A CB 0.107 19.125 19.000 0.029 0.000 1.033 270 A HN 0.355 nan 8.150 nan 0.000 0.488 271 P HA 0.351 nan 4.420 nan 0.000 0.272 271 P C -0.803 176.496 177.300 -0.003 0.000 1.223 271 P CA 0.052 63.153 63.100 0.001 0.000 0.784 271 P CB 0.471 32.169 31.700 -0.002 0.000 0.923 272 I N 1.016 121.561 120.570 -0.041 0.000 2.460 272 I HA 0.228 4.397 4.170 -0.001 0.000 0.298 272 I C 0.567 176.591 176.117 -0.155 0.000 0.989 272 I CA -0.795 60.428 61.300 -0.128 0.000 1.173 272 I CB 1.231 39.100 38.000 -0.217 0.000 1.338 272 I HN 0.283 nan 8.210 nan 0.000 0.456 273 D N 3.942 124.226 120.400 -0.193 0.000 2.488 273 D HA 0.063 4.703 4.640 -0.001 0.000 0.238 273 D C 1.153 177.374 176.300 -0.132 0.000 1.138 273 D CA 0.415 54.338 54.000 -0.129 0.000 0.873 273 D CB 1.207 41.947 40.800 -0.100 0.000 1.183 273 D HN 0.608 nan 8.370 nan 0.000 0.458 274 K N 1.600 121.954 120.400 -0.078 0.000 2.360 274 K HA -0.131 4.189 4.320 -0.001 0.000 0.201 274 K C 1.920 178.487 176.600 -0.055 0.000 1.046 274 K CA 1.741 57.990 56.287 -0.063 0.000 0.940 274 K CB -0.970 31.504 32.500 -0.043 0.000 0.748 274 K HN 0.581 nan 8.250 nan 0.000 0.465 275 S N 0.450 116.120 115.700 -0.049 0.000 2.453 275 S HA -0.036 4.434 4.470 -0.001 0.000 0.231 275 S C 1.844 176.443 174.600 -0.002 0.000 1.005 275 S CA 0.894 59.085 58.200 -0.015 0.000 0.949 275 S CB -0.184 63.022 63.200 0.011 0.000 0.774 275 S HN 0.389 nan 8.310 nan 0.000 0.510 276 I N 2.938 123.467 120.570 -0.069 0.000 2.756 276 I HA -0.064 4.105 4.170 -0.001 0.000 0.262 276 I C 1.492 177.612 176.117 0.005 0.000 1.225 276 I CA 0.721 61.985 61.300 -0.060 0.000 1.472 276 I CB -1.436 36.401 38.000 -0.271 0.000 1.094 276 I HN 0.214 nan 8.210 nan 0.000 0.454 277 D N 1.157 121.541 120.400 -0.026 0.000 2.117 277 D HA -0.157 4.483 4.640 -0.001 0.000 0.197 277 D C 1.346 177.629 176.300 -0.028 0.000 0.987 277 D CA 0.700 54.674 54.000 -0.044 0.000 0.829 277 D CB -0.199 40.562 40.800 -0.065 0.000 0.961 277 D HN 0.257 nan 8.370 nan 0.000 0.460 278 K N 0.393 120.795 120.400 0.003 0.000 2.543 278 K HA -0.139 4.181 4.320 -0.001 0.000 0.279 278 K C -0.582 176.078 176.600 0.100 0.000 1.001 278 K CA 0.105 56.383 56.287 -0.014 0.000 1.088 278 K CB 0.313 32.728 32.500 -0.141 0.000 0.863 278 K HN -0.006 nan 8.250 nan 0.000 0.488 279 W N 5.957 127.215 121.300 -0.069 0.000 2.391 279 W HA 0.300 4.960 4.660 -0.001 0.000 0.311 279 W C -1.101 175.358 176.519 -0.099 0.000 1.087 279 W CA -1.178 56.163 57.345 -0.007 0.000 1.209 279 W CB 0.261 29.733 29.460 0.020 0.000 1.273 279 W HN 0.406 nan 8.180 nan 0.000 0.482 280 F N 4.897 124.963 119.950 0.194 0.000 2.404 280 F HA 0.355 4.882 4.527 -0.000 0.000 0.339 280 F C -0.246 175.470 175.800 -0.141 0.000 1.105 280 F CA -0.510 57.545 58.000 0.092 0.000 1.087 280 F CB 0.695 39.737 39.000 0.070 0.000 1.143 280 F HN -0.041 nan 8.300 nan 0.000 0.491 281 F N 4.858 124.877 119.950 0.116 0.000 2.308 281 F HA 0.411 4.938 4.527 -0.001 0.000 0.370 281 F C -0.059 175.778 175.800 0.060 0.000 1.100 281 F CA -0.654 57.350 58.000 0.007 0.000 1.108 281 F CB 0.158 39.062 39.000 -0.160 0.000 1.293 281 F HN 0.096 nan 8.300 nan 0.000 0.478 282 I N 0.000 120.653 120.570 0.139 0.000 2.984 282 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 282 I CA 0.000 61.362 61.300 0.103 0.000 1.566 282 I CB 0.000 38.031 38.000 0.052 0.000 1.214 282 I HN 0.000 nan 8.210 nan 0.000 0.494