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 2ik4_1_B DATA FIRST_RESID 1 DATA SEQUENCE TYTTRQIGAK NTLEYKVYIE KDGKPVSAFH DIPLYADKEN NIFNMVVEIP DATA SEQUENCE RWTNAKLEIT KEETLNPIIQ DTKKGKLRFV RNCFPHHGYI HNYGAFPQTW DATA SEQUENCE EDPNVSHPET KAVGDNEPID VLEIGETIAY TGQVKQVKAL GIMALLDEGE DATA SEQUENCE TDWKVIAIDI NDPLAPKLND IEDVEKYFPG LLRATNEWFR IYKIPDGKPE DATA SEQUENCE NQFAFSGEAK NKKYALDIIK ETHDSWKQLI AGKSSDSKGI DLTNVTLPDT DATA SEQUENCE PTYSKAASDA IPPASLKADA PIDKSIDKWF FISG 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 0.000 174.553 174.700 -0.245 0.000 1.109 1 T CA 0.000 61.981 62.100 -0.198 0.000 1.349 1 T CB 0.000 68.830 68.868 -0.063 0.000 0.612 2 Y N 2.396 122.722 120.300 0.042 0.000 2.313 2 Y HA 0.605 5.155 4.550 -0.000 0.000 0.332 2 Y C 1.431 177.376 175.900 0.075 0.000 1.071 2 Y CA -0.397 57.734 58.100 0.052 0.000 1.169 2 Y CB 1.229 39.714 38.460 0.042 0.000 1.192 2 Y HN 0.812 nan 8.280 nan 0.000 0.487 3 T N -1.980 112.716 114.554 0.237 0.000 2.773 3 T HA 0.785 5.135 4.350 -0.000 0.000 0.278 3 T C -0.268 174.543 174.700 0.186 0.000 1.011 3 T CA -0.988 61.223 62.100 0.184 0.000 1.014 3 T CB 1.591 70.526 68.868 0.112 0.000 1.293 3 T HN 0.521 nan 8.240 nan 0.000 0.554 4 T N -1.274 113.375 114.554 0.158 0.000 2.908 4 T HA 0.687 5.037 4.350 -0.000 0.000 0.290 4 T C -0.656 174.112 174.700 0.113 0.000 1.034 4 T CA -1.037 61.150 62.100 0.146 0.000 1.010 4 T CB 1.807 70.776 68.868 0.168 0.000 1.068 4 T HN 0.890 nan 8.240 nan 0.000 0.481 5 R N 1.648 122.223 120.500 0.124 0.000 2.388 5 R HA 0.363 4.703 4.340 -0.000 0.000 0.314 5 R C -0.778 175.597 176.300 0.126 0.000 0.959 5 R CA -0.520 55.646 56.100 0.110 0.000 0.851 5 R CB 1.241 31.597 30.300 0.093 0.000 1.168 5 R HN 0.838 nan 8.270 nan 0.000 0.472 6 Q N 5.517 125.373 119.800 0.093 0.000 2.271 6 Q HA 0.322 4.661 4.340 -0.000 0.000 0.258 6 Q C -0.763 175.294 176.000 0.095 0.000 0.936 6 Q CA -0.753 55.098 55.803 0.080 0.000 0.909 6 Q CB 1.136 29.949 28.738 0.126 0.000 1.253 6 Q HN 0.514 nan 8.270 nan 0.000 0.440 7 I N 3.884 124.505 120.570 0.085 0.000 2.354 7 I HA 0.520 4.690 4.170 -0.000 0.000 0.292 7 I C 0.900 177.101 176.117 0.141 0.000 0.989 7 I CA 0.443 61.805 61.300 0.103 0.000 1.188 7 I CB 0.217 38.285 38.000 0.113 0.000 1.342 7 I HN 0.952 nan 8.210 nan 0.000 0.457 8 G N 5.032 113.917 108.800 0.141 0.000 2.693 8 G HA2 0.042 4.001 3.960 -0.000 0.000 0.226 8 G HA3 0.042 4.001 3.960 -0.000 0.000 0.226 8 G C -0.382 174.639 174.900 0.201 0.000 1.354 8 G CA -0.243 44.953 45.100 0.159 0.000 0.873 8 G HN 1.049 nan 8.290 nan 0.000 0.562 9 A N -0.145 122.767 122.820 0.154 0.000 2.301 9 A HA 0.705 5.025 4.320 -0.000 0.000 0.312 9 A C 0.634 178.188 177.584 -0.050 0.000 1.182 9 A CA 0.527 52.608 52.037 0.075 0.000 0.826 9 A CB 0.851 19.873 19.000 0.036 0.000 1.134 9 A HN 1.014 nan 8.150 nan 0.000 0.501 10 K N 1.820 122.039 120.400 -0.302 0.000 2.469 10 K HA -0.002 4.318 4.320 -0.000 0.000 0.274 10 K C -0.190 176.172 176.600 -0.396 0.000 0.983 10 K CA 0.515 56.276 56.287 -0.876 0.000 0.974 10 K CB 0.035 32.163 32.500 -0.621 0.000 0.913 10 K HN 0.802 nan 8.250 nan 0.000 0.493 11 N N 0.708 119.184 118.700 -0.374 0.000 2.818 11 N HA -0.155 4.585 4.740 -0.000 0.000 0.250 11 N C -0.878 174.647 175.510 0.024 0.000 1.108 11 N CA 1.466 54.487 53.050 -0.049 0.000 0.745 11 N CB -1.835 36.707 38.487 0.091 0.000 1.104 11 N HN 0.846 nan 8.380 nan 0.000 0.557 12 T N -3.576 110.979 114.554 0.002 0.000 2.901 12 T HA 0.677 5.027 4.350 -0.000 0.000 0.293 12 T C 1.354 176.107 174.700 0.089 0.000 1.084 12 T CA -0.967 61.171 62.100 0.063 0.000 1.008 12 T CB 1.553 70.462 68.868 0.068 0.000 1.170 12 T HN -0.038 nan 8.240 nan 0.000 0.509 13 L N 0.096 121.365 121.223 0.078 0.000 2.201 13 L HA 0.032 4.372 4.340 -0.000 0.000 0.212 13 L C 2.304 179.226 176.870 0.087 0.000 1.105 13 L CA 1.184 56.067 54.840 0.071 0.000 0.775 13 L CB -0.474 41.618 42.059 0.054 0.000 0.913 13 L HN 0.709 nan 8.230 nan 0.000 0.440 14 E N -1.174 119.088 120.200 0.102 0.000 2.371 14 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 14 E C 0.129 176.814 176.600 0.141 0.000 1.012 14 E CA -0.007 56.455 56.400 0.103 0.000 0.860 14 E CB -0.094 29.662 29.700 0.093 0.000 0.811 14 E HN 0.258 nan 8.360 nan 0.000 0.502 15 Y N 2.316 122.628 120.300 0.021 0.000 2.717 15 Y HA 0.010 4.560 4.550 -0.000 0.000 0.330 15 Y C -0.254 175.645 175.900 -0.000 0.000 1.217 15 Y CA 0.145 58.256 58.100 0.018 0.000 1.506 15 Y CB 0.226 38.693 38.460 0.011 0.000 1.268 15 Y HN -0.253 nan 8.280 nan 0.000 0.561 16 K N 4.593 124.766 120.400 -0.378 0.000 2.523 16 K HA 0.630 4.950 4.320 -0.000 0.000 0.257 16 K C -1.856 174.427 176.600 -0.530 0.000 0.932 16 K CA -1.073 54.941 56.287 -0.455 0.000 0.812 16 K CB 2.515 34.893 32.500 -0.204 0.000 1.326 16 K HN 0.343 nan 8.250 nan 0.000 0.433 17 V N 3.179 122.773 119.914 -0.532 0.000 2.409 17 V HA 0.332 4.452 4.120 -0.000 0.000 0.290 17 V C -1.350 174.592 176.094 -0.254 0.000 1.017 17 V CA -0.869 61.253 62.300 -0.297 0.000 0.841 17 V CB 0.642 32.312 31.823 -0.254 0.000 1.003 17 V HN 0.596 nan 8.190 nan 0.000 0.426 18 Y N 4.207 124.461 120.300 -0.076 0.000 2.310 18 Y HA 0.568 5.118 4.550 -0.000 0.000 0.326 18 Y C 0.528 176.425 175.900 -0.004 0.000 1.151 18 Y CA -0.703 57.376 58.100 -0.034 0.000 1.195 18 Y CB 1.202 39.653 38.460 -0.014 0.000 1.210 18 Y HN 0.443 nan 8.280 nan 0.000 0.483 19 I N 3.248 123.908 120.570 0.149 0.000 2.395 19 I HA 0.195 4.365 4.170 -0.000 0.000 0.289 19 I C -0.242 175.987 176.117 0.186 0.000 1.023 19 I CA -0.242 61.134 61.300 0.126 0.000 1.350 19 I CB 0.794 38.806 38.000 0.019 0.000 1.409 19 I HN 0.590 nan 8.210 nan 0.000 0.507 20 E N 5.871 126.194 120.200 0.204 0.000 2.207 20 E HA 0.437 4.787 4.350 -0.000 0.000 0.270 20 E C -0.849 175.891 176.600 0.233 0.000 0.927 20 E CA -1.023 55.485 56.400 0.179 0.000 0.799 20 E CB 2.591 32.360 29.700 0.115 0.000 1.172 20 E HN 0.363 nan 8.360 nan 0.000 0.404 21 K N 2.099 122.590 120.400 0.151 0.000 2.345 21 K HA 0.125 4.444 4.320 -0.000 0.000 0.255 21 K C -1.020 175.575 176.600 -0.010 0.000 0.934 21 K CA -0.438 55.853 56.287 0.007 0.000 0.801 21 K CB 0.859 33.336 32.500 -0.039 0.000 1.137 21 K HN 0.453 nan 8.250 nan 0.000 0.424 22 D N 3.228 123.602 120.400 -0.043 0.000 2.751 22 D HA -0.195 4.445 4.640 -0.000 0.000 0.233 22 D C 0.588 176.886 176.300 -0.003 0.000 1.149 22 D CA 1.529 55.514 54.000 -0.024 0.000 0.682 22 D CB -1.355 39.431 40.800 -0.023 0.000 1.068 22 D HN 1.099 nan 8.370 nan 0.000 0.429 23 G N -0.414 108.392 108.800 0.010 0.000 2.166 23 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.260 23 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.260 23 G C 0.185 175.092 174.900 0.012 0.000 0.986 23 G CA 0.940 46.049 45.100 0.015 0.000 0.683 23 G HN 0.497 nan 8.290 nan 0.000 0.527 24 K N 0.602 121.013 120.400 0.019 0.000 2.345 24 K HA 0.451 4.771 4.320 -0.000 0.000 0.255 24 K C -2.793 173.829 176.600 0.038 0.000 0.934 24 K CA -2.223 54.071 56.287 0.011 0.000 0.801 24 K CB 2.514 35.017 32.500 0.005 0.000 1.137 24 K HN -0.078 nan 8.250 nan 0.000 0.424 25 P HA -0.062 nan 4.420 nan 0.000 0.266 25 P C -0.667 176.690 177.300 0.094 0.000 1.195 25 P CA -0.321 62.814 63.100 0.058 0.000 0.768 25 P CB 0.616 32.286 31.700 -0.050 0.000 0.838 26 V N -0.102 119.899 119.914 0.146 0.000 3.126 26 V HA 0.638 4.758 4.120 -0.000 0.000 0.314 26 V C -0.065 176.122 176.094 0.155 0.000 1.138 26 V CA -1.109 61.282 62.300 0.152 0.000 1.034 26 V CB 1.843 33.776 31.823 0.183 0.000 1.075 26 V HN 0.436 nan 8.190 nan 0.000 0.442 27 S N 1.302 117.094 115.700 0.153 0.000 2.488 27 S HA 0.470 4.940 4.470 -0.000 0.000 0.278 27 S C 1.322 175.960 174.600 0.064 0.000 1.259 27 S CA 0.104 58.380 58.200 0.125 0.000 1.061 27 S CB 0.673 63.974 63.200 0.168 0.000 0.910 27 S HN 1.750 nan 8.310 nan 0.000 0.491 28 A N 5.471 128.299 122.820 0.013 0.000 2.121 28 A HA 0.075 4.395 4.320 -0.000 0.000 0.218 28 A C 1.541 179.094 177.584 -0.050 0.000 1.154 28 A CA 0.801 52.805 52.037 -0.055 0.000 0.679 28 A CB -0.526 18.414 19.000 -0.100 0.000 0.795 28 A HN 0.875 nan 8.150 nan 0.000 0.458 29 F N -0.220 119.568 119.950 -0.270 0.000 2.220 29 F HA 0.099 4.626 4.527 -0.000 0.000 0.290 29 F C 2.032 177.648 175.800 -0.306 0.000 1.080 29 F CA 1.519 59.287 58.000 -0.387 0.000 1.318 29 F CB -0.459 38.128 39.000 -0.688 0.000 1.063 29 F HN 0.433 nan 8.300 nan 0.000 0.498 30 H N -2.431 116.805 119.070 0.278 0.000 2.681 30 H HA 0.148 4.704 4.556 -0.000 0.000 0.268 30 H C 0.987 176.440 175.328 0.208 0.000 0.967 30 H CA 0.586 56.806 56.048 0.287 0.000 1.233 30 H CB 0.454 30.392 29.762 0.293 0.000 1.445 30 H HN 0.069 nan 8.280 nan 0.000 0.494 31 D N 0.540 121.079 120.400 0.231 0.000 2.367 31 D HA 0.104 4.744 4.640 -0.000 0.000 0.207 31 D C 0.215 176.594 176.300 0.133 0.000 1.034 31 D CA 0.290 54.411 54.000 0.201 0.000 0.861 31 D CB 0.866 41.788 40.800 0.203 0.000 0.943 31 D HN 0.300 nan 8.370 nan 0.000 0.515 32 I N 2.853 123.441 120.570 0.030 0.000 2.352 32 I HA 0.154 4.324 4.170 -0.000 0.000 0.290 32 I C -2.262 173.823 176.117 -0.053 0.000 1.036 32 I CA -1.928 59.344 61.300 -0.047 0.000 1.336 32 I CB 1.145 38.998 38.000 -0.246 0.000 1.407 32 I HN -0.377 nan 8.210 nan 0.000 0.497 33 P HA -0.048 nan 4.420 nan 0.000 0.265 33 P C 0.567 177.790 177.300 -0.128 0.000 1.193 33 P CA -0.277 62.810 63.100 -0.020 0.000 0.765 33 P CB 0.698 32.429 31.700 0.052 0.000 0.823 34 L N 4.388 125.464 121.223 -0.245 0.000 2.013 34 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 34 L C 0.216 176.802 176.870 -0.473 0.000 1.073 34 L CA 1.832 56.403 54.840 -0.448 0.000 0.753 34 L CB -1.051 40.544 42.059 -0.775 0.000 0.890 34 L HN 0.279 nan 8.230 nan 0.000 0.432 35 Y N -1.286 118.882 120.300 -0.220 0.000 2.330 35 Y HA 0.497 5.047 4.550 -0.000 0.000 0.336 35 Y C 1.129 176.923 175.900 -0.176 0.000 1.036 35 Y CA -0.222 57.710 58.100 -0.281 0.000 1.125 35 Y CB 1.172 39.443 38.460 -0.315 0.000 1.194 35 Y HN 0.036 nan 8.280 nan 0.000 0.469 36 A N 1.393 124.193 122.820 -0.034 0.000 1.970 36 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 36 A C 0.264 177.831 177.584 -0.029 0.000 1.170 36 A CA 1.443 53.473 52.037 -0.012 0.000 0.645 36 A CB 0.072 19.061 19.000 -0.018 0.000 0.816 36 A HN 0.657 nan 8.150 nan 0.000 0.447 37 D N -1.495 118.865 120.400 -0.067 0.000 2.337 37 D HA 0.157 4.797 4.640 -0.000 0.000 0.238 37 D C 0.598 176.783 176.300 -0.192 0.000 1.331 37 D CA -0.021 53.914 54.000 -0.108 0.000 0.967 37 D CB 1.159 41.901 40.800 -0.097 0.000 1.382 37 D HN -0.102 nan 8.370 nan 0.000 0.549 38 K N 1.998 122.232 120.400 -0.277 0.000 2.032 38 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 38 K C 2.042 178.379 176.600 -0.439 0.000 1.048 38 K CA 2.607 58.526 56.287 -0.614 0.000 0.927 38 K CB -0.606 31.504 32.500 -0.650 0.000 0.712 38 K HN 0.575 nan 8.250 nan 0.000 0.441 39 E N 0.929 120.965 120.200 -0.273 0.000 2.130 39 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 39 E C 1.711 178.211 176.600 -0.167 0.000 0.998 39 E CA 1.894 58.179 56.400 -0.193 0.000 0.806 39 E CB -0.731 28.889 29.700 -0.134 0.000 0.738 39 E HN 0.668 nan 8.360 nan 0.000 0.459 40 N N 0.533 119.136 118.700 -0.163 0.000 2.235 40 N HA 0.008 4.748 4.740 -0.000 0.000 0.209 40 N C -0.352 175.064 175.510 -0.158 0.000 1.122 40 N CA 0.331 53.303 53.050 -0.129 0.000 0.845 40 N CB 0.638 39.067 38.487 -0.096 0.000 1.004 40 N HN 0.349 nan 8.380 nan 0.000 0.499 41 N N 0.957 119.512 118.700 -0.241 0.000 2.727 41 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 41 N C -0.831 174.366 175.510 -0.522 0.000 1.048 41 N CA 0.676 53.504 53.050 -0.370 0.000 0.714 41 N CB -0.967 37.422 38.487 -0.163 0.000 0.959 41 N HN 0.265 nan 8.380 nan 0.000 0.544 42 I N 0.951 121.283 120.570 -0.397 0.000 2.325 42 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 42 I C 0.850 176.708 176.117 -0.431 0.000 1.019 42 I CA -0.254 60.870 61.300 -0.294 0.000 1.302 42 I CB -0.176 37.745 38.000 -0.132 0.000 1.401 42 I HN -0.083 nan 8.210 nan 0.000 0.485 43 F N 4.396 124.233 119.950 -0.189 0.000 2.470 43 F HA 0.393 4.919 4.527 -0.000 0.000 0.329 43 F C 0.922 176.585 175.800 -0.230 0.000 1.072 43 F CA -0.753 56.995 58.000 -0.419 0.000 0.989 43 F CB 0.994 39.426 39.000 -0.946 0.000 1.193 43 F HN 0.356 nan 8.300 nan 0.000 0.481 44 N N 3.045 121.714 118.700 -0.053 0.000 2.422 44 N HA 0.227 4.967 4.740 -0.000 0.000 0.264 44 N C -0.798 174.762 175.510 0.083 0.000 1.063 44 N CA -0.156 52.887 53.050 -0.012 0.000 0.959 44 N CB 1.436 39.881 38.487 -0.070 0.000 1.087 44 N HN 0.623 nan 8.380 nan 0.000 0.483 45 M N 2.719 122.378 119.600 0.099 0.000 2.238 45 M HA 0.288 4.768 4.480 -0.000 0.000 0.350 45 M C -1.117 175.118 176.300 -0.109 0.000 1.138 45 M CA -0.757 54.581 55.300 0.064 0.000 1.040 45 M CB 1.040 33.637 32.600 -0.006 0.000 1.639 45 M HN 0.026 nan 8.290 nan 0.000 0.451 46 V N 6.059 125.875 119.914 -0.163 0.000 2.408 46 V HA 0.198 4.317 4.120 -0.000 0.000 0.267 46 V C -0.078 175.869 176.094 -0.246 0.000 1.047 46 V CA -0.617 61.553 62.300 -0.216 0.000 0.937 46 V CB 0.950 32.644 31.823 -0.216 0.000 0.999 46 V HN 0.666 nan 8.190 nan 0.000 0.472 47 V N 5.618 125.382 119.914 -0.250 0.000 2.508 47 V HA 0.176 4.296 4.120 -0.000 0.000 0.281 47 V C 0.918 176.892 176.094 -0.201 0.000 1.041 47 V CA 0.105 62.256 62.300 -0.248 0.000 1.016 47 V CB 0.992 32.650 31.823 -0.274 0.000 0.984 47 V HN 0.984 nan 8.190 nan 0.000 0.478 48 E N 3.921 124.015 120.200 -0.176 0.000 2.175 48 E HA 0.328 4.678 4.350 -0.000 0.000 0.195 48 E C -0.099 176.442 176.600 -0.099 0.000 0.934 48 E CA 0.376 56.705 56.400 -0.119 0.000 0.870 48 E CB 0.600 30.245 29.700 -0.091 0.000 0.838 48 E HN 0.587 nan 8.360 nan 0.000 0.474 49 I N 2.513 123.002 120.570 -0.136 0.000 2.439 49 I HA 0.289 4.459 4.170 -0.000 0.000 0.283 49 I C -2.606 173.409 176.117 -0.170 0.000 1.023 49 I CA -2.656 58.524 61.300 -0.200 0.000 1.100 49 I CB 1.962 39.659 38.000 -0.505 0.000 1.238 49 I HN -0.224 nan 8.210 nan 0.000 0.445 50 P HA 0.089 nan 4.420 nan 0.000 0.269 50 P C -0.382 176.850 177.300 -0.113 0.000 1.209 50 P CA -0.428 62.624 63.100 -0.080 0.000 0.776 50 P CB 0.531 32.229 31.700 -0.003 0.000 0.876 51 R N 2.707 123.091 120.500 -0.194 0.000 2.583 51 R HA -0.080 4.260 4.340 -0.000 0.000 0.274 51 R C -0.055 176.125 176.300 -0.201 0.000 0.998 51 R CA 0.424 56.301 56.100 -0.372 0.000 1.081 51 R CB -0.256 29.611 30.300 -0.721 0.000 0.940 51 R HN 0.546 nan 8.270 nan 0.000 0.413 52 W N 0.741 121.988 121.300 -0.088 0.000 2.829 52 W HA -0.249 4.412 4.660 0.001 0.000 0.293 52 W C 0.009 176.331 176.519 -0.330 0.000 1.133 52 W CA 0.990 58.178 57.345 -0.261 0.000 0.572 52 W CB -2.822 26.535 29.460 -0.172 0.000 2.175 52 W HN 0.708 nan 8.180 nan 0.000 1.311 53 T N -2.645 111.936 114.554 0.046 0.000 2.937 53 T HA 0.622 4.972 4.350 -0.000 0.000 0.283 53 T C 0.990 175.807 174.700 0.195 0.000 1.012 53 T CA -0.127 62.020 62.100 0.078 0.000 0.997 53 T CB 2.297 71.212 68.868 0.078 0.000 1.136 53 T HN -0.008 nan 8.240 nan 0.000 0.551 54 N N -0.377 118.475 118.700 0.254 0.000 2.419 54 N HA 0.196 4.936 4.740 -0.000 0.000 0.216 54 N C 0.651 176.396 175.510 0.391 0.000 1.118 54 N CA -0.018 53.260 53.050 0.380 0.000 0.850 54 N CB 0.378 39.097 38.487 0.387 0.000 1.292 54 N HN 0.861 nan 8.380 nan 0.000 0.467 55 A N 2.156 125.160 122.820 0.308 0.000 2.545 55 A HA -0.004 4.316 4.320 -0.000 0.000 0.253 55 A C 0.679 178.235 177.584 -0.047 0.000 1.074 55 A CA 0.372 52.380 52.037 -0.048 0.000 0.760 55 A CB 0.140 19.091 19.000 -0.081 0.000 1.005 55 A HN -0.071 nan 8.150 nan 0.000 0.506 56 K N 4.215 124.561 120.400 -0.090 0.000 2.187 56 K HA 0.241 4.561 4.320 -0.000 0.000 0.242 56 K C -0.641 175.933 176.600 -0.043 0.000 1.179 56 K CA 0.189 56.475 56.287 -0.002 0.000 1.097 56 K CB -0.614 31.925 32.500 0.066 0.000 1.634 56 K HN 0.703 nan 8.250 nan 0.000 0.335 57 L N 3.399 124.593 121.223 -0.050 0.000 2.349 57 L HA 0.269 4.609 4.340 -0.000 0.000 0.275 57 L C 0.690 177.540 176.870 -0.033 0.000 1.115 57 L CA -0.057 54.770 54.840 -0.022 0.000 0.820 57 L CB 0.635 42.706 42.059 0.020 0.000 1.135 57 L HN 0.482 nan 8.230 nan 0.000 0.445 58 E N 2.641 122.815 120.200 -0.044 0.000 2.392 58 E HA 0.409 4.759 4.350 -0.000 0.000 0.279 58 E C -0.995 175.544 176.600 -0.102 0.000 0.964 58 E CA -1.000 55.364 56.400 -0.060 0.000 0.777 58 E CB 1.629 31.315 29.700 -0.023 0.000 1.249 58 E HN 0.360 nan 8.360 nan 0.000 0.449 59 I N 1.900 122.385 120.570 -0.142 0.000 2.821 59 I HA -0.039 4.131 4.170 -0.000 0.000 0.294 59 I C -0.041 175.996 176.117 -0.133 0.000 1.210 59 I CA 0.843 62.039 61.300 -0.172 0.000 1.430 59 I CB 0.232 38.081 38.000 -0.251 0.000 1.356 59 I HN 0.480 nan 8.210 nan 0.000 0.563 60 T N 7.461 121.953 114.554 -0.104 0.000 2.727 60 T HA 0.164 4.513 4.350 -0.000 0.000 0.298 60 T C 1.075 175.789 174.700 0.023 0.000 0.942 60 T CA -0.657 61.415 62.100 -0.047 0.000 0.997 60 T CB 0.957 69.787 68.868 -0.064 0.000 0.917 60 T HN 0.523 nan 8.240 nan 0.000 0.487 61 K N 2.017 122.461 120.400 0.073 0.000 2.148 61 K HA -0.069 4.250 4.320 -0.000 0.000 0.204 61 K C 1.208 177.918 176.600 0.184 0.000 1.050 61 K CA 1.114 57.530 56.287 0.216 0.000 0.942 61 K CB 0.200 32.855 32.500 0.259 0.000 0.724 61 K HN 0.467 nan 8.250 nan 0.000 0.446 62 E N 0.581 120.848 120.200 0.111 0.000 2.474 62 E HA 0.018 4.368 4.350 -0.000 0.000 0.195 62 E C -0.427 176.215 176.600 0.068 0.000 1.039 62 E CA 0.078 56.530 56.400 0.086 0.000 0.881 62 E CB 0.501 30.244 29.700 0.071 0.000 0.970 62 E HN 0.118 nan 8.360 nan 0.000 0.486 63 E N 0.348 120.587 120.200 0.064 0.000 2.195 63 E HA 0.222 4.572 4.350 -0.000 0.000 0.271 63 E C -0.788 175.860 176.600 0.080 0.000 0.923 63 E CA -0.658 55.775 56.400 0.054 0.000 0.790 63 E CB 0.947 30.657 29.700 0.016 0.000 1.155 63 E HN -0.182 nan 8.360 nan 0.000 0.402 64 T N 5.662 120.274 114.554 0.097 0.000 2.867 64 T HA 0.131 4.480 4.350 -0.000 0.000 0.297 64 T C 0.763 175.566 174.700 0.171 0.000 0.989 64 T CA 0.321 62.491 62.100 0.117 0.000 1.159 64 T CB -0.113 68.812 68.868 0.095 0.000 0.928 64 T HN 0.672 nan 8.240 nan 0.000 0.538 65 L N 1.629 122.948 121.223 0.161 0.000 4.696 65 L HA -0.297 4.043 4.340 -0.000 0.000 0.425 65 L C 0.472 177.412 176.870 0.115 0.000 1.115 65 L CA 0.332 55.280 54.840 0.179 0.000 0.996 65 L CB -2.308 39.898 42.059 0.245 0.000 2.077 65 L HN 0.907 nan 8.230 nan 0.000 0.792 66 N N -2.394 116.341 118.700 0.059 0.000 2.705 66 N HA -0.130 4.610 4.740 -0.000 0.000 0.255 66 N C -2.119 173.303 175.510 -0.146 0.000 1.008 66 N CA 0.672 53.715 53.050 -0.012 0.000 0.742 66 N CB -0.840 37.678 38.487 0.052 0.000 0.906 66 N HN 0.457 nan 8.380 nan 0.000 0.541 67 P HA 0.057 nan 4.420 nan 0.000 0.270 67 P C 0.304 177.387 177.300 -0.361 0.000 1.223 67 P CA 0.032 62.779 63.100 -0.589 0.000 0.785 67 P CB 0.831 31.757 31.700 -1.290 0.000 0.923 68 I N 2.120 122.489 120.570 -0.336 0.000 2.396 68 I HA 0.226 4.395 4.170 -0.000 0.000 0.289 68 I C 0.654 176.606 176.117 -0.275 0.000 1.056 68 I CA 0.078 61.230 61.300 -0.246 0.000 1.365 68 I CB -0.080 37.802 38.000 -0.197 0.000 1.407 68 I HN 0.127 nan 8.210 nan 0.000 0.509 69 I N 5.428 125.896 120.570 -0.171 0.000 2.828 69 I HA 0.248 4.418 4.170 -0.000 0.000 0.302 69 I C -0.212 175.890 176.117 -0.026 0.000 1.101 69 I CA -0.850 60.383 61.300 -0.111 0.000 1.031 69 I CB 2.158 40.098 38.000 -0.099 0.000 1.231 69 I HN 0.523 nan 8.210 nan 0.000 0.427 70 Q N 2.996 122.820 119.800 0.040 0.000 2.311 70 Q HA 0.035 4.374 4.340 -0.000 0.000 0.272 70 Q C -0.644 175.333 176.000 -0.038 0.000 1.012 70 Q CA -0.118 55.680 55.803 -0.010 0.000 0.891 70 Q CB 0.848 29.558 28.738 -0.046 0.000 1.201 70 Q HN 0.431 nan 8.270 nan 0.000 0.391 71 D N 1.571 121.942 120.400 -0.049 0.000 2.368 71 D HA 0.133 4.773 4.640 -0.000 0.000 0.240 71 D C -0.808 175.466 176.300 -0.043 0.000 1.169 71 D CA 0.292 54.274 54.000 -0.030 0.000 0.906 71 D CB 0.843 41.638 40.800 -0.008 0.000 1.187 71 D HN 0.585 nan 8.370 nan 0.000 0.435 72 T N -1.517 113.026 114.554 -0.017 0.000 2.906 72 T HA 0.571 4.921 4.350 -0.000 0.000 0.295 72 T C -0.814 173.887 174.700 0.002 0.000 1.075 72 T CA -1.066 61.028 62.100 -0.010 0.000 1.005 72 T CB 1.641 70.510 68.868 0.003 0.000 1.136 72 T HN 0.198 nan 8.240 nan 0.000 0.498 73 K N 1.326 121.732 120.400 0.010 0.000 2.483 73 K HA 0.392 4.712 4.320 -0.000 0.000 0.256 73 K C -0.500 176.110 176.600 0.017 0.000 0.961 73 K CA -0.742 55.552 56.287 0.011 0.000 0.873 73 K CB 0.095 32.601 32.500 0.010 0.000 1.107 73 K HN 0.910 nan 8.250 nan 0.000 0.432 74 K N 2.511 122.919 120.400 0.014 0.000 3.156 74 K HA -0.278 4.041 4.320 -0.000 0.000 0.266 74 K C 0.816 177.430 176.600 0.022 0.000 0.966 74 K CA 0.966 57.263 56.287 0.017 0.000 0.719 74 K CB -1.759 30.750 32.500 0.015 0.000 1.333 74 K HN 1.379 nan 8.250 nan 0.000 0.468 75 G N -0.551 108.262 108.800 0.022 0.000 2.234 75 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.260 75 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.260 75 G C -0.019 174.900 174.900 0.032 0.000 0.987 75 G CA 0.745 45.860 45.100 0.026 0.000 0.625 75 G HN 0.320 nan 8.290 nan 0.000 0.532 76 K N 0.380 120.802 120.400 0.036 0.000 2.138 76 K HA 0.583 4.903 4.320 -0.000 0.000 0.263 76 K C 0.771 177.398 176.600 0.044 0.000 0.965 76 K CA -0.901 55.418 56.287 0.053 0.000 0.868 76 K CB 1.698 34.239 32.500 0.068 0.000 1.083 76 K HN 0.196 nan 8.250 nan 0.000 0.443 77 L N 2.739 123.993 121.223 0.052 0.000 2.615 77 L HA -0.041 4.299 4.340 -0.000 0.000 0.284 77 L C 0.907 177.747 176.870 -0.049 0.000 1.237 77 L CA 0.500 55.319 54.840 -0.035 0.000 0.905 77 L CB -0.201 41.853 42.059 -0.010 0.000 1.149 77 L HN 0.423 nan 8.230 nan 0.000 0.499 78 R N 3.631 124.027 120.500 -0.173 0.000 2.229 78 R HA 0.449 4.789 4.340 -0.000 0.000 0.328 78 R C -1.427 174.714 176.300 -0.266 0.000 1.009 78 R CA -0.453 55.590 56.100 -0.095 0.000 0.864 78 R CB 0.582 30.855 30.300 -0.044 0.000 1.085 78 R HN 0.315 nan 8.270 nan 0.000 0.453 79 F N 3.585 123.576 119.950 0.068 0.000 2.493 79 F HA 0.295 4.822 4.527 -0.000 0.000 0.329 79 F C 0.108 175.962 175.800 0.091 0.000 1.126 79 F CA -0.940 57.116 58.000 0.093 0.000 0.937 79 F CB 1.887 40.937 39.000 0.084 0.000 1.146 79 F HN 0.104 nan 8.300 nan 0.000 0.442 80 V N 4.861 124.959 119.914 0.307 0.000 2.655 80 V HA 0.181 4.300 4.120 -0.000 0.000 0.300 80 V C 0.478 176.675 176.094 0.170 0.000 1.044 80 V CA -0.534 61.889 62.300 0.205 0.000 1.095 80 V CB 0.198 32.174 31.823 0.256 0.000 0.952 80 V HN 0.550 nan 8.190 nan 0.000 0.485 81 R N 3.169 123.689 120.500 0.034 0.000 2.528 81 R HA 0.313 4.653 4.340 -0.000 0.000 0.271 81 R C -0.136 176.238 176.300 0.124 0.000 1.056 81 R CA -0.740 55.396 56.100 0.060 0.000 1.117 81 R CB 0.156 30.337 30.300 -0.199 0.000 1.085 81 R HN 0.610 nan 8.270 nan 0.000 0.530 82 N N 0.730 119.608 118.700 0.296 0.000 2.442 82 N HA 0.056 4.796 4.740 -0.000 0.000 0.265 82 N C -0.642 175.163 175.510 0.491 0.000 1.138 82 N CA 0.167 53.450 53.050 0.388 0.000 0.956 82 N CB 0.542 39.223 38.487 0.324 0.000 1.067 82 N HN 0.345 nan 8.380 nan 0.000 0.474 83 C N 3.781 123.286 119.300 0.342 0.000 2.264 83 C HA 0.269 4.729 4.460 -0.000 0.000 0.322 83 C C 0.607 175.686 174.990 0.147 0.000 1.210 83 C CA -1.170 57.960 59.018 0.186 0.000 1.539 83 C CB -1.377 26.346 27.740 -0.028 0.000 2.167 83 C HN 0.646 nan 8.230 nan 0.000 0.463 84 F N 7.187 126.883 119.950 -0.423 0.000 2.623 84 F HA 0.176 4.703 4.527 -0.001 0.000 0.386 84 F C -1.068 174.405 175.800 -0.546 0.000 1.068 84 F CA -0.944 56.490 58.000 -0.943 0.000 1.265 84 F CB 0.851 38.694 39.000 -1.928 0.000 1.026 84 F HN 0.473 nan 8.300 nan 0.000 0.568 85 P HA 0.078 nan 4.420 nan 0.000 0.254 85 P C -1.095 175.958 177.300 -0.412 0.000 1.494 85 P CA 0.226 62.402 63.100 -1.540 0.000 0.961 85 P CB -0.298 30.548 31.700 -1.424 0.000 1.493 86 H N -0.549 118.650 119.070 0.214 0.000 2.483 86 H HA 0.327 4.883 4.556 -0.000 0.000 0.338 86 H C 0.039 175.668 175.328 0.501 0.000 1.152 86 H CA -0.392 55.876 56.048 0.366 0.000 1.264 86 H CB 0.943 30.936 29.762 0.386 0.000 1.510 86 H HN 0.086 nan 8.280 nan 0.000 0.530 87 H N 1.902 121.205 119.070 0.389 0.000 2.685 87 H HA 0.336 4.892 4.556 -0.000 0.000 0.307 87 H C 0.667 176.222 175.328 0.379 0.000 1.017 87 H CA -0.146 56.024 56.048 0.204 0.000 1.237 87 H CB 0.002 29.730 29.762 -0.057 0.000 1.409 87 H HN 1.022 nan 8.280 nan 0.000 0.488 88 G N 3.315 112.301 108.800 0.311 0.000 2.582 88 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.288 88 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.288 88 G C -0.770 174.342 174.900 0.352 0.000 1.247 88 G CA 0.195 45.455 45.100 0.266 0.000 0.972 88 G HN 0.639 nan 8.290 nan 0.000 0.557 89 Y N 0.824 121.167 120.300 0.071 0.000 2.411 89 Y HA 0.402 4.952 4.550 -0.001 0.000 0.333 89 Y C 1.897 177.508 175.900 -0.483 0.000 1.186 89 Y CA 0.597 58.472 58.100 -0.375 0.000 1.381 89 Y CB 0.751 38.975 38.460 -0.393 0.000 1.273 89 Y HN 0.616 nan 8.280 nan 0.000 0.546 90 I N -0.283 119.814 120.570 -0.789 0.000 3.928 90 I HA 0.260 4.430 4.170 -0.000 0.000 0.335 90 I C -0.222 175.334 176.117 -0.935 0.000 1.325 90 I CA 0.092 60.957 61.300 -0.726 0.000 1.107 90 I CB -0.083 37.532 38.000 -0.641 0.000 1.014 90 I HN 0.440 nan 8.210 nan 0.000 0.400 91 H N 0.582 119.419 119.070 -0.388 0.000 2.894 91 H HA 0.430 4.986 4.556 -0.000 0.000 0.368 91 H C -0.661 174.524 175.328 -0.240 0.000 1.181 91 H CA -1.030 54.846 56.048 -0.286 0.000 1.146 91 H CB 0.763 30.416 29.762 -0.182 0.000 1.839 91 H HN 0.036 nan 8.280 nan 0.000 0.557 92 N N 1.286 119.924 118.700 -0.103 0.000 2.452 92 N HA -0.012 4.728 4.740 -0.000 0.000 0.266 92 N C -0.792 174.669 175.510 -0.083 0.000 1.209 92 N CA 0.423 53.401 53.050 -0.121 0.000 0.929 92 N CB 0.494 38.893 38.487 -0.148 0.000 1.063 92 N HN 0.466 nan 8.380 nan 0.000 0.472 93 Y N 1.128 121.281 120.300 -0.245 0.000 2.364 93 Y HA 0.624 5.173 4.550 -0.000 0.000 0.340 93 Y C 0.467 176.199 175.900 -0.280 0.000 0.975 93 Y CA -0.252 57.693 58.100 -0.260 0.000 1.089 93 Y CB 1.107 39.363 38.460 -0.339 0.000 1.192 93 Y HN 0.597 nan 8.280 nan 0.000 0.454 94 G N 2.213 110.497 108.800 -0.861 0.000 2.619 94 G HA2 0.674 4.634 3.960 -0.000 0.000 0.146 94 G HA3 0.674 4.634 3.960 -0.000 0.000 0.146 94 G C -1.861 172.613 174.900 -0.711 0.000 1.192 94 G CA -0.240 44.491 45.100 -0.616 0.000 1.063 94 G HN 1.084 nan 8.290 nan 0.000 0.538 95 A N -1.144 121.361 122.820 -0.525 0.000 2.609 95 A HA 0.766 5.086 4.320 -0.000 0.000 0.291 95 A C -1.668 175.680 177.584 -0.393 0.000 1.096 95 A CA -0.695 51.044 52.037 -0.496 0.000 0.684 95 A CB 0.746 19.534 19.000 -0.354 0.000 1.282 95 A HN 0.723 nan 8.150 nan 0.000 0.412 96 F N 2.137 121.905 119.950 -0.304 0.000 2.420 96 F HA 0.407 4.934 4.527 -0.000 0.000 0.352 96 F C -1.606 174.036 175.800 -0.263 0.000 1.108 96 F CA -1.891 55.933 58.000 -0.294 0.000 1.162 96 F CB 1.554 40.343 39.000 -0.352 0.000 1.118 96 F HN 0.354 nan 8.300 nan 0.000 0.510 97 P HA -0.001 nan 4.420 nan 0.000 0.274 97 P C -1.010 176.128 177.300 -0.270 0.000 1.246 97 P CA -0.006 63.007 63.100 -0.146 0.000 0.795 97 P CB 0.724 32.328 31.700 -0.160 0.000 1.006 98 Q N -2.596 116.899 119.800 -0.508 0.000 2.487 98 Q HA -0.141 4.199 4.340 -0.000 0.000 0.279 98 Q C -0.126 175.566 176.000 -0.514 0.000 1.228 98 Q CA 1.009 55.947 55.803 -1.442 0.000 0.873 98 Q CB -2.628 25.312 28.738 -1.329 0.000 1.260 98 Q HN 0.803 nan 8.270 nan 0.000 0.471 99 T N -3.642 110.894 114.554 -0.031 0.000 2.906 99 T HA 0.732 5.082 4.350 -0.000 0.000 0.295 99 T C -1.438 173.631 174.700 0.616 0.000 1.075 99 T CA -0.794 61.506 62.100 0.333 0.000 1.005 99 T CB 2.397 71.386 68.868 0.201 0.000 1.136 99 T HN 0.316 nan 8.240 nan 0.000 0.498 100 W N 1.165 122.688 121.300 0.372 0.000 3.405 100 W HA 0.442 5.102 4.660 -0.001 0.000 0.329 100 W C -1.429 175.255 176.519 0.275 0.000 1.142 100 W CA -0.838 56.724 57.345 0.362 0.000 1.235 100 W CB 1.627 31.356 29.460 0.448 0.000 1.341 100 W HN 0.714 nan 8.180 nan 0.000 0.481 101 E N 3.773 124.018 120.200 0.074 0.000 1.932 101 E HA 0.013 4.363 4.350 -0.000 0.000 0.275 101 E C -0.327 176.046 176.600 -0.378 0.000 1.159 101 E CA -0.055 56.322 56.400 -0.038 0.000 0.905 101 E CB 0.666 30.336 29.700 -0.050 0.000 1.059 101 E HN 0.284 nan 8.360 nan 0.000 0.400 102 D N 4.655 124.894 120.400 -0.268 0.000 2.412 102 D HA -0.021 4.618 4.640 -0.000 0.000 0.257 102 D C -1.511 174.575 176.300 -0.356 0.000 1.217 102 D CA -1.662 51.943 54.000 -0.659 0.000 0.897 102 D CB 1.025 41.641 40.800 -0.307 0.000 1.132 102 D HN 0.139 nan 8.370 nan 0.000 0.493 103 P HA 0.024 nan 4.420 nan 0.000 0.249 103 P C 0.228 177.473 177.300 -0.092 0.000 1.229 103 P CA 0.197 63.182 63.100 -0.192 0.000 0.788 103 P CB 0.501 32.122 31.700 -0.131 0.000 1.072 104 N N 0.130 118.759 118.700 -0.117 0.000 2.280 104 N HA 0.086 4.826 4.740 -0.000 0.000 0.192 104 N C 0.553 176.043 175.510 -0.034 0.000 1.109 104 N CA 0.304 53.331 53.050 -0.039 0.000 0.855 104 N CB 1.079 39.566 38.487 0.000 0.000 0.974 104 N HN 0.172 nan 8.380 nan 0.000 0.482 105 V N -3.108 116.776 119.914 -0.050 0.000 3.078 105 V HA 0.529 4.649 4.120 -0.000 0.000 0.311 105 V C 0.025 176.117 176.094 -0.003 0.000 1.138 105 V CA -1.155 61.113 62.300 -0.054 0.000 1.007 105 V CB 1.865 33.616 31.823 -0.120 0.000 1.045 105 V HN -0.113 nan 8.190 nan 0.000 0.432 106 S N 1.474 117.179 115.700 0.008 0.000 2.499 106 S HA 0.368 4.838 4.470 -0.000 0.000 0.275 106 S C -0.040 174.602 174.600 0.071 0.000 1.257 106 S CA -0.406 57.835 58.200 0.069 0.000 1.050 106 S CB -0.357 62.863 63.200 0.032 0.000 0.937 106 S HN 0.870 nan 8.310 nan 0.000 0.490 107 H N 6.113 125.189 119.070 0.010 0.000 2.646 107 H HA 0.165 4.721 4.556 -0.000 0.000 0.325 107 H C -1.404 173.966 175.328 0.069 0.000 1.075 107 H CA -1.741 54.347 56.048 0.066 0.000 1.421 107 H CB 1.155 30.986 29.762 0.115 0.000 1.461 107 H HN 0.600 nan 8.280 nan 0.000 0.525 108 P HA -0.112 nan 4.420 nan 0.000 0.223 108 P C 0.604 178.001 177.300 0.162 0.000 1.151 108 P CA 0.964 64.146 63.100 0.137 0.000 0.787 108 P CB 0.455 32.227 31.700 0.120 0.000 0.788 109 E N -0.209 120.144 120.200 0.256 0.000 2.216 109 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 109 E C 1.781 178.345 176.600 -0.060 0.000 0.988 109 E CA 1.779 58.331 56.400 0.253 0.000 0.834 109 E CB -0.749 29.327 29.700 0.626 0.000 0.772 109 E HN 0.406 nan 8.360 nan 0.000 0.479 110 T N -3.358 111.152 114.554 -0.073 0.000 2.975 110 T HA 0.223 4.573 4.350 -0.000 0.000 0.257 110 T C 0.367 174.994 174.700 -0.122 0.000 1.003 110 T CA -0.401 61.574 62.100 -0.207 0.000 0.932 110 T CB 0.226 68.910 68.868 -0.306 0.000 1.087 110 T HN -0.208 nan 8.240 nan 0.000 0.512 111 K N 1.013 121.391 120.400 -0.036 0.000 3.071 111 K HA -0.049 4.271 4.320 -0.000 0.000 0.265 111 K C -0.178 176.405 176.600 -0.028 0.000 1.060 111 K CA 0.725 57.002 56.287 -0.017 0.000 0.767 111 K CB -2.233 30.248 32.500 -0.031 0.000 1.241 111 K HN 0.925 nan 8.250 nan 0.000 0.486 112 A N -1.050 121.757 122.820 -0.022 0.000 2.515 112 A HA 0.701 5.021 4.320 -0.000 0.000 0.298 112 A C 0.016 177.605 177.584 0.009 0.000 1.059 112 A CA -0.415 51.595 52.037 -0.046 0.000 0.698 112 A CB 1.428 20.354 19.000 -0.123 0.000 1.289 112 A HN 0.585 nan 8.150 nan 0.000 0.404 113 V N 0.467 120.384 119.914 0.005 0.000 3.096 113 V HA 0.643 4.763 4.120 -0.000 0.000 0.306 113 V C 0.847 176.885 176.094 -0.094 0.000 1.088 113 V CA 0.236 62.562 62.300 0.043 0.000 1.129 113 V CB 0.351 32.175 31.823 0.003 0.000 1.014 113 V HN 1.533 nan 8.190 nan 0.000 0.486 114 G N 1.411 110.154 108.800 -0.096 0.000 2.572 114 G HA2 0.323 4.283 3.960 -0.000 0.000 0.261 114 G HA3 0.323 4.283 3.960 -0.000 0.000 0.261 114 G C 0.363 175.164 174.900 -0.166 0.000 1.197 114 G CA 0.260 45.204 45.100 -0.260 0.000 0.870 114 G HN 1.126 nan 8.290 nan 0.000 0.548 115 D N -0.963 119.350 120.400 -0.145 0.000 2.319 115 D HA -0.042 4.597 4.640 -0.000 0.000 0.230 115 D C 0.922 177.220 176.300 -0.004 0.000 1.094 115 D CA -0.332 53.628 54.000 -0.067 0.000 0.856 115 D CB -0.288 40.481 40.800 -0.052 0.000 0.915 115 D HN 0.393 nan 8.370 nan 0.000 0.517 116 N N 0.395 119.068 118.700 -0.045 0.000 2.829 116 N HA -0.223 4.517 4.740 -0.000 0.000 0.250 116 N C -1.024 174.740 175.510 0.423 0.000 1.090 116 N CA 1.427 54.562 53.050 0.140 0.000 0.781 116 N CB -1.064 37.553 38.487 0.217 0.000 1.124 116 N HN 0.807 nan 8.380 nan 0.000 0.559 117 E N -2.326 118.048 120.200 0.289 0.000 2.446 117 E HA 0.665 5.015 4.350 -0.000 0.000 0.276 117 E C -3.006 173.720 176.600 0.210 0.000 0.969 117 E CA -2.296 54.254 56.400 0.250 0.000 0.800 117 E CB 1.299 31.035 29.700 0.060 0.000 1.341 117 E HN -0.089 nan 8.360 nan 0.000 0.460 118 P HA -0.045 nan 4.420 nan 0.000 0.266 118 P C -0.270 177.012 177.300 -0.030 0.000 1.186 118 P CA 0.161 63.242 63.100 -0.032 0.000 0.767 118 P CB 0.359 31.892 31.700 -0.278 0.000 0.820 119 I N 2.652 123.221 120.570 -0.002 0.000 2.710 119 I HA -0.024 4.146 4.170 -0.000 0.000 0.286 119 I C 0.259 176.221 176.117 -0.258 0.000 1.181 119 I CA 0.340 61.601 61.300 -0.066 0.000 1.430 119 I CB 0.310 38.297 38.000 -0.021 0.000 1.367 119 I HN 0.273 nan 8.210 nan 0.000 0.577 120 D N 6.499 126.731 120.400 -0.281 0.000 2.253 120 D HA 0.410 5.050 4.640 -0.000 0.000 0.249 120 D C -0.772 175.152 176.300 -0.627 0.000 1.049 120 D CA -0.113 53.607 54.000 -0.467 0.000 0.929 120 D CB 2.124 42.727 40.800 -0.328 0.000 1.176 120 D HN 0.157 nan 8.370 nan 0.000 0.437 121 V N 1.866 121.289 119.914 -0.818 0.000 2.577 121 V HA 0.276 4.395 4.120 -0.000 0.000 0.303 121 V C -0.204 175.496 176.094 -0.657 0.000 1.042 121 V CA -0.783 61.040 62.300 -0.795 0.000 0.872 121 V CB 1.815 33.025 31.823 -1.022 0.000 0.998 121 V HN 0.313 nan 8.190 nan 0.000 0.423 122 L N 4.166 125.092 121.223 -0.495 0.000 2.264 122 L HA 0.565 4.905 4.340 -0.000 0.000 0.287 122 L C 0.175 176.853 176.870 -0.321 0.000 1.039 122 L CA -0.178 54.406 54.840 -0.426 0.000 0.829 122 L CB 1.136 42.798 42.059 -0.662 0.000 1.211 122 L HN 0.595 nan 8.230 nan 0.000 0.427 123 E N 4.783 124.844 120.200 -0.232 0.000 2.134 123 E HA 0.188 4.538 4.350 -0.000 0.000 0.278 123 E C 0.361 176.876 176.600 -0.141 0.000 0.959 123 E CA -0.384 55.907 56.400 -0.181 0.000 0.783 123 E CB 1.821 31.421 29.700 -0.165 0.000 1.095 123 E HN 0.715 nan 8.360 nan 0.000 0.399 124 I N 1.523 121.987 120.570 -0.177 0.000 3.928 124 I HA 0.400 4.570 4.170 -0.000 0.000 0.335 124 I C 0.831 176.863 176.117 -0.142 0.000 1.325 124 I CA -0.600 60.563 61.300 -0.229 0.000 1.107 124 I CB 0.458 38.155 38.000 -0.505 0.000 1.014 124 I HN 0.284 nan 8.210 nan 0.000 0.400 125 G N 1.944 110.716 108.800 -0.047 0.000 2.651 125 G HA2 0.119 4.079 3.960 -0.000 0.000 0.260 125 G HA3 0.119 4.079 3.960 -0.000 0.000 0.260 125 G C 0.762 175.705 174.900 0.073 0.000 1.216 125 G CA 0.229 45.371 45.100 0.071 0.000 0.913 125 G HN 0.608 nan 8.290 nan 0.000 0.535 126 E N -1.115 119.147 120.200 0.104 0.000 2.107 126 E HA -0.054 4.295 4.350 -0.000 0.000 0.191 126 E C 0.624 177.248 176.600 0.041 0.000 0.982 126 E CA 0.908 57.359 56.400 0.086 0.000 0.809 126 E CB -0.276 29.480 29.700 0.092 0.000 0.756 126 E HN 0.249 nan 8.360 nan 0.000 0.459 127 T N 2.078 116.651 114.554 0.032 0.000 2.851 127 T HA 0.289 4.639 4.350 -0.000 0.000 0.298 127 T C 0.303 175.000 174.700 -0.005 0.000 0.977 127 T CA -0.428 61.692 62.100 0.032 0.000 1.126 127 T CB 0.768 69.662 68.868 0.043 0.000 0.916 127 T HN 0.091 nan 8.240 nan 0.000 0.529 128 I N 3.076 123.651 120.570 0.007 0.000 2.598 128 I HA 0.267 4.437 4.170 -0.000 0.000 0.284 128 I C 1.058 177.190 176.117 0.026 0.000 1.140 128 I CA -0.340 60.949 61.300 -0.018 0.000 1.420 128 I CB 0.389 38.409 38.000 0.033 0.000 1.387 128 I HN 0.674 nan 8.210 nan 0.000 0.553 129 A N 7.027 129.835 122.820 -0.019 0.000 2.249 129 A HA 0.587 4.907 4.320 -0.000 0.000 0.281 129 A C -0.726 176.898 177.584 0.067 0.000 1.127 129 A CA -0.164 51.860 52.037 -0.022 0.000 0.833 129 A CB 0.460 19.380 19.000 -0.135 0.000 1.140 129 A HN 0.697 nan 8.150 nan 0.000 0.502 130 Y N -2.608 117.684 120.300 -0.014 0.000 2.524 130 Y HA 0.660 5.210 4.550 -0.000 0.000 0.344 130 Y C 0.040 175.937 175.900 -0.005 0.000 1.012 130 Y CA -0.994 57.108 58.100 0.002 0.000 1.068 130 Y CB 0.449 38.922 38.460 0.022 0.000 1.249 130 Y HN 0.444 nan 8.280 nan 0.000 0.468 131 T N 2.624 117.269 114.554 0.152 0.000 2.867 131 T HA 0.375 4.725 4.350 -0.000 0.000 0.297 131 T C 1.126 175.870 174.700 0.073 0.000 0.989 131 T CA 1.493 63.632 62.100 0.065 0.000 1.159 131 T CB 0.071 69.022 68.868 0.138 0.000 0.928 131 T HN 1.444 nan 8.240 nan 0.000 0.538 132 G N 2.858 111.620 108.800 -0.064 0.000 2.199 132 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 132 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 132 G C 0.175 174.995 174.900 -0.134 0.000 0.982 132 G CA 0.234 45.300 45.100 -0.058 0.000 0.632 132 G HN 0.826 nan 8.290 nan 0.000 0.529 133 Q N 0.496 120.031 119.800 -0.442 0.000 2.315 133 Q HA 0.397 4.737 4.340 -0.000 0.000 0.289 133 Q C -0.086 175.716 176.000 -0.330 0.000 1.044 133 Q CA 0.149 55.550 55.803 -0.671 0.000 0.920 133 Q CB 0.652 28.614 28.738 -1.293 0.000 1.214 133 Q HN 0.320 nan 8.270 nan 0.000 0.392 134 V N 5.642 125.438 119.914 -0.197 0.000 2.347 134 V HA 0.333 4.453 4.120 -0.000 0.000 0.280 134 V C -0.373 175.669 176.094 -0.086 0.000 1.021 134 V CA -0.472 61.725 62.300 -0.173 0.000 0.847 134 V CB 1.004 32.669 31.823 -0.263 0.000 0.990 134 V HN 0.808 nan 8.190 nan 0.000 0.444 135 K N 3.678 124.023 120.400 -0.091 0.000 2.350 135 K HA 0.859 5.179 4.320 -0.000 0.000 0.241 135 K C -1.138 175.461 176.600 -0.002 0.000 0.994 135 K CA -1.173 55.090 56.287 -0.039 0.000 0.839 135 K CB 1.847 34.310 32.500 -0.062 0.000 1.244 135 K HN 0.302 nan 8.250 nan 0.000 0.443 136 Q N 0.960 120.770 119.800 0.017 0.000 2.290 136 Q HA 0.419 4.759 4.340 -0.000 0.000 0.259 136 Q C -0.890 175.136 176.000 0.044 0.000 0.941 136 Q CA -0.737 55.085 55.803 0.031 0.000 0.912 136 Q CB 1.990 30.741 28.738 0.021 0.000 1.244 136 Q HN 0.565 nan 8.270 nan 0.000 0.441 137 V N -0.794 119.174 119.914 0.090 0.000 3.040 137 V HA 0.753 4.873 4.120 -0.000 0.000 0.312 137 V C -1.055 175.137 176.094 0.163 0.000 1.115 137 V CA -1.229 61.140 62.300 0.114 0.000 0.998 137 V CB 2.114 34.020 31.823 0.139 0.000 1.042 137 V HN 0.742 nan 8.190 nan 0.000 0.433 138 K N 2.756 123.233 120.400 0.130 0.000 2.159 138 K HA 0.869 5.188 4.320 -0.000 0.000 0.266 138 K C -0.236 176.471 176.600 0.178 0.000 0.975 138 K CA -0.201 56.177 56.287 0.152 0.000 0.865 138 K CB 2.059 34.604 32.500 0.074 0.000 1.087 138 K HN 1.222 nan 8.250 nan 0.000 0.446 139 A N 3.816 126.786 122.820 0.251 0.000 2.363 139 A HA 0.378 4.698 4.320 -0.000 0.000 0.270 139 A C 0.492 178.132 177.584 0.093 0.000 1.121 139 A CA -0.790 51.345 52.037 0.163 0.000 0.800 139 A CB 0.107 19.214 19.000 0.178 0.000 1.052 139 A HN 0.896 nan 8.150 nan 0.000 0.493 140 L N 1.675 122.920 121.223 0.037 0.000 2.685 140 L HA 0.460 4.800 4.340 -0.000 0.000 0.235 140 L C 1.094 177.973 176.870 0.015 0.000 1.070 140 L CA 0.637 55.492 54.840 0.024 0.000 0.888 140 L CB 0.345 42.405 42.059 0.002 0.000 1.203 140 L HN 0.902 nan 8.230 nan 0.000 0.499 141 G N -0.105 108.694 108.800 -0.003 0.000 2.321 141 G HA2 0.460 4.419 3.960 -0.000 0.000 0.296 141 G HA3 0.460 4.419 3.960 -0.000 0.000 0.296 141 G C -2.214 172.677 174.900 -0.015 0.000 1.287 141 G CA -0.355 44.743 45.100 -0.004 0.000 0.846 141 G HN -0.135 nan 8.290 nan 0.000 0.508 142 I N -0.454 120.119 120.570 0.005 0.000 2.787 142 I HA 0.637 4.807 4.170 -0.000 0.000 0.294 142 I C -1.146 175.065 176.117 0.157 0.000 1.365 142 I CA -1.073 60.267 61.300 0.066 0.000 1.029 142 I CB 2.077 40.109 38.000 0.054 0.000 1.313 142 I HN 0.601 nan 8.210 nan 0.000 0.431 143 M N 6.131 125.873 119.600 0.237 0.000 2.465 143 M HA 0.557 5.036 4.480 -0.000 0.000 0.316 143 M C -0.289 176.247 176.300 0.394 0.000 1.121 143 M CA -0.682 54.796 55.300 0.297 0.000 0.934 143 M CB 2.095 34.822 32.600 0.211 0.000 1.692 143 M HN 0.616 nan 8.290 nan 0.000 0.444 144 A N 3.382 126.377 122.820 0.291 0.000 3.016 144 A HA 0.462 4.782 4.320 -0.000 0.000 0.303 144 A C -0.622 176.791 177.584 -0.285 0.000 1.507 144 A CA -0.473 51.376 52.037 -0.314 0.000 1.196 144 A CB -0.455 18.224 19.000 -0.534 0.000 1.169 144 A HN 0.728 nan 8.150 nan 0.000 0.544 145 L N 2.362 123.326 121.223 -0.432 0.000 2.416 145 L HA 0.261 4.601 4.340 -0.000 0.000 0.272 145 L C -0.433 176.081 176.870 -0.593 0.000 1.161 145 L CA 0.087 54.417 54.840 -0.850 0.000 0.845 145 L CB 0.487 42.084 42.059 -0.770 0.000 1.119 145 L HN 0.414 nan 8.230 nan 0.000 0.464 146 L N 5.039 125.942 121.223 -0.533 0.000 2.277 146 L HA 0.316 4.656 4.340 -0.000 0.000 0.284 146 L C -0.628 176.073 176.870 -0.281 0.000 1.028 146 L CA -0.212 54.414 54.840 -0.357 0.000 0.835 146 L CB 0.756 42.646 42.059 -0.282 0.000 1.215 146 L HN 0.626 nan 8.230 nan 0.000 0.425 147 D N 4.328 124.600 120.400 -0.213 0.000 2.412 147 D HA 0.174 4.813 4.640 -0.000 0.000 0.224 147 D C 0.277 176.517 176.300 -0.099 0.000 1.093 147 D CA -0.057 53.874 54.000 -0.116 0.000 0.850 147 D CB 0.687 41.460 40.800 -0.044 0.000 1.046 147 D HN 0.532 nan 8.370 nan 0.000 0.507 148 E N 2.477 122.618 120.200 -0.098 0.000 2.269 148 E HA -0.249 4.101 4.350 -0.000 0.000 0.223 148 E C 0.809 177.355 176.600 -0.090 0.000 1.244 148 E CA 0.549 56.895 56.400 -0.089 0.000 0.713 148 E CB -1.462 28.193 29.700 -0.076 0.000 1.178 148 E HN 0.911 nan 8.360 nan 0.000 0.370 149 G N 0.050 108.784 108.800 -0.109 0.000 2.148 149 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.254 149 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.254 149 G C -0.068 174.759 174.900 -0.122 0.000 0.981 149 G CA 0.791 45.825 45.100 -0.109 0.000 0.670 149 G HN 0.425 nan 8.290 nan 0.000 0.528 150 E N 0.207 120.322 120.200 -0.141 0.000 2.212 150 E HA 0.480 4.829 4.350 -0.000 0.000 0.268 150 E C -0.246 176.210 176.600 -0.240 0.000 0.902 150 E CA -0.699 55.604 56.400 -0.161 0.000 0.779 150 E CB 1.250 30.877 29.700 -0.122 0.000 1.172 150 E HN 0.076 nan 8.360 nan 0.000 0.409 151 T N 1.911 116.279 114.554 -0.311 0.000 2.829 151 T HA 0.029 4.379 4.350 -0.000 0.000 0.293 151 T C -0.220 174.256 174.700 -0.373 0.000 0.970 151 T CA 0.550 62.376 62.100 -0.456 0.000 1.168 151 T CB -0.050 68.432 68.868 -0.644 0.000 0.911 151 T HN 0.377 nan 8.240 nan 0.000 0.535 152 D N 2.876 123.042 120.400 -0.389 0.000 3.060 152 D HA 0.184 4.824 4.640 -0.000 0.000 0.326 152 D C -0.655 175.533 176.300 -0.187 0.000 1.253 152 D CA -0.637 53.228 54.000 -0.225 0.000 0.737 152 D CB 0.014 40.700 40.800 -0.190 0.000 1.260 152 D HN 0.508 nan 8.370 nan 0.000 0.542 153 W N 1.913 123.121 121.300 -0.154 0.000 2.377 153 W HA 0.092 4.751 4.660 -0.001 0.000 0.341 153 W C 0.862 177.267 176.519 -0.189 0.000 1.240 153 W CA -0.002 57.272 57.345 -0.119 0.000 1.311 153 W CB 0.642 30.067 29.460 -0.058 0.000 1.175 153 W HN -0.142 nan 8.180 nan 0.000 0.571 154 K N 3.155 123.599 120.400 0.073 0.000 2.483 154 K HA 0.351 4.670 4.320 -0.000 0.000 0.256 154 K C -0.963 175.573 176.600 -0.107 0.000 0.961 154 K CA -0.940 55.264 56.287 -0.138 0.000 0.873 154 K CB 1.165 33.484 32.500 -0.303 0.000 1.107 154 K HN 0.177 nan 8.250 nan 0.000 0.432 155 V N 4.507 124.292 119.914 -0.216 0.000 2.555 155 V HA 0.160 4.280 4.120 -0.000 0.000 0.286 155 V C 0.628 176.569 176.094 -0.254 0.000 1.044 155 V CA -0.548 61.619 62.300 -0.222 0.000 1.026 155 V CB 0.564 32.193 31.823 -0.324 0.000 0.981 155 V HN 0.478 nan 8.190 nan 0.000 0.480 156 I N 4.695 125.162 120.570 -0.171 0.000 2.325 156 I HA 0.668 4.838 4.170 -0.000 0.000 0.291 156 I C 0.436 176.470 176.117 -0.138 0.000 1.019 156 I CA 0.161 61.353 61.300 -0.179 0.000 1.302 156 I CB 0.644 38.565 38.000 -0.131 0.000 1.401 156 I HN 0.749 nan 8.210 nan 0.000 0.485 157 A N 7.023 129.747 122.820 -0.160 0.000 2.566 157 A HA 0.887 5.206 4.320 -0.000 0.000 0.292 157 A C -1.322 176.204 177.584 -0.097 0.000 1.112 157 A CA -0.559 51.427 52.037 -0.085 0.000 0.707 157 A CB 2.223 21.191 19.000 -0.054 0.000 1.302 157 A HN 0.613 nan 8.150 nan 0.000 0.409 158 I N 0.411 120.959 120.570 -0.037 0.000 2.582 158 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 158 I C -0.894 175.224 176.117 0.001 0.000 1.066 158 I CA -0.407 60.873 61.300 -0.034 0.000 1.053 158 I CB 1.812 39.800 38.000 -0.018 0.000 1.241 158 I HN 0.715 nan 8.210 nan 0.000 0.421 159 D N 6.646 127.042 120.400 -0.007 0.000 2.487 159 D HA -0.006 4.634 4.640 -0.000 0.000 0.243 159 D C 1.456 177.765 176.300 0.015 0.000 1.154 159 D CA 0.328 54.331 54.000 0.004 0.000 0.876 159 D CB 0.822 41.620 40.800 -0.003 0.000 1.161 159 D HN 0.553 nan 8.370 nan 0.000 0.478 160 I N 1.253 121.834 120.570 0.018 0.000 2.700 160 I HA -0.195 3.975 4.170 -0.000 0.000 0.261 160 I C 0.920 177.043 176.117 0.011 0.000 1.219 160 I CA 0.930 62.238 61.300 0.013 0.000 1.463 160 I CB -0.340 37.666 38.000 0.010 0.000 1.092 160 I HN 0.186 nan 8.210 nan 0.000 0.452 161 N N 0.759 119.468 118.700 0.015 0.000 2.412 161 N HA -0.010 4.730 4.740 -0.000 0.000 0.184 161 N C 0.138 175.659 175.510 0.018 0.000 1.101 161 N CA -0.039 53.021 53.050 0.016 0.000 0.881 161 N CB -0.031 38.469 38.487 0.022 0.000 0.969 161 N HN 0.446 nan 8.380 nan 0.000 0.459 162 D N 0.649 121.061 120.400 0.020 0.000 2.455 162 D HA 0.013 4.653 4.640 -0.000 0.000 0.241 162 D C -1.479 174.829 176.300 0.013 0.000 1.138 162 D CA -1.649 52.368 54.000 0.028 0.000 0.877 162 D CB 1.099 41.928 40.800 0.048 0.000 1.187 162 D HN -0.055 nan 8.370 nan 0.000 0.451 163 P HA -0.125 nan 4.420 nan 0.000 0.218 163 P C 0.931 178.208 177.300 -0.039 0.000 1.146 163 P CA 1.003 64.097 63.100 -0.009 0.000 0.813 163 P CB 0.170 31.867 31.700 -0.005 0.000 0.778 164 L N -2.163 119.033 121.223 -0.046 0.000 2.567 164 L HA 0.150 4.490 4.340 -0.000 0.000 0.225 164 L C 2.253 179.061 176.870 -0.102 0.000 1.119 164 L CA 0.233 54.997 54.840 -0.126 0.000 0.871 164 L CB -0.646 41.325 42.059 -0.146 0.000 1.036 164 L HN -0.073 nan 8.230 nan 0.000 0.459 165 A N 1.473 124.273 122.820 -0.034 0.000 1.892 165 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 165 A C -0.183 177.381 177.584 -0.034 0.000 1.188 165 A CA 1.765 53.792 52.037 -0.017 0.000 0.631 165 A CB -1.740 17.260 19.000 -0.000 0.000 0.822 165 A HN 0.260 nan 8.150 nan 0.000 0.447 166 P HA -0.135 nan 4.420 nan 0.000 0.219 166 P C 0.929 178.200 177.300 -0.048 0.000 1.146 166 P CA 1.474 64.552 63.100 -0.036 0.000 0.808 166 P CB -0.038 31.642 31.700 -0.033 0.000 0.779 167 K N -1.347 118.988 120.400 -0.108 0.000 2.393 167 K HA 0.152 4.472 4.320 -0.000 0.000 0.193 167 K C 0.285 176.832 176.600 -0.089 0.000 1.026 167 K CA 0.128 56.331 56.287 -0.140 0.000 1.064 167 K CB 0.104 32.378 32.500 -0.376 0.000 0.833 167 K HN 0.182 nan 8.250 nan 0.000 0.521 168 L N 1.673 122.865 121.223 -0.052 0.000 2.277 168 L HA 0.286 4.625 4.340 -0.000 0.000 0.284 168 L C 0.294 177.188 176.870 0.040 0.000 1.028 168 L CA -0.486 54.373 54.840 0.033 0.000 0.835 168 L CB 0.999 43.093 42.059 0.058 0.000 1.215 168 L HN 0.047 nan 8.230 nan 0.000 0.425 169 N N 0.356 119.091 118.700 0.058 0.000 2.360 169 N HA 0.126 4.866 4.740 -0.000 0.000 0.211 169 N C -0.285 175.256 175.510 0.052 0.000 1.147 169 N CA 0.168 53.247 53.050 0.047 0.000 0.866 169 N CB 1.256 39.767 38.487 0.041 0.000 1.206 169 N HN 0.538 nan 8.380 nan 0.000 0.478 170 D N -0.612 119.825 120.400 0.062 0.000 2.626 170 D HA 0.211 4.851 4.640 -0.000 0.000 0.278 170 D C 0.638 176.973 176.300 0.058 0.000 1.211 170 D CA -0.660 53.373 54.000 0.053 0.000 0.903 170 D CB 1.872 42.700 40.800 0.047 0.000 1.408 170 D HN -0.250 nan 8.370 nan 0.000 0.454 171 I N 1.445 122.039 120.570 0.041 0.000 2.361 171 I HA -0.169 4.001 4.170 -0.000 0.000 0.251 171 I C 1.551 177.699 176.117 0.051 0.000 1.133 171 I CA 1.755 63.074 61.300 0.032 0.000 1.413 171 I CB -0.155 37.850 38.000 0.008 0.000 1.073 171 I HN 0.365 nan 8.210 nan 0.000 0.424 172 E N 0.411 120.643 120.200 0.053 0.000 2.204 172 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 172 E C 1.764 178.422 176.600 0.097 0.000 0.990 172 E CA 1.269 57.704 56.400 0.058 0.000 0.821 172 E CB -0.340 29.387 29.700 0.045 0.000 0.750 172 E HN 0.505 nan 8.360 nan 0.000 0.477 173 D N -0.169 120.313 120.400 0.137 0.000 2.219 173 D HA -0.091 4.549 4.640 -0.000 0.000 0.205 173 D C 1.832 178.333 176.300 0.335 0.000 0.970 173 D CA 0.582 54.729 54.000 0.244 0.000 0.851 173 D CB -0.005 40.945 40.800 0.249 0.000 0.943 173 D HN 0.079 nan 8.370 nan 0.000 0.488 174 V N 0.946 121.003 119.914 0.238 0.000 2.358 174 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 174 V C 2.455 178.726 176.094 0.294 0.000 1.047 174 V CA 1.528 63.993 62.300 0.275 0.000 1.035 174 V CB -0.364 31.502 31.823 0.072 0.000 0.658 174 V HN 0.056 nan 8.190 nan 0.000 0.452 175 E N 0.577 120.876 120.200 0.165 0.000 2.110 175 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 175 E C 2.184 178.832 176.600 0.080 0.000 0.988 175 E CA 1.514 57.984 56.400 0.117 0.000 0.804 175 E CB -0.268 29.469 29.700 0.063 0.000 0.745 175 E HN 0.569 nan 8.360 nan 0.000 0.458 176 K N -1.114 119.312 120.400 0.042 0.000 2.002 176 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 176 K C 1.591 178.023 176.600 -0.280 0.000 1.048 176 K CA 1.582 57.781 56.287 -0.148 0.000 0.930 176 K CB -0.238 32.126 32.500 -0.227 0.000 0.714 176 K HN 0.227 nan 8.250 nan 0.000 0.438 177 Y N -1.444 118.893 120.300 0.062 0.000 2.510 177 Y HA 0.118 4.668 4.550 -0.001 0.000 0.273 177 Y C 0.149 175.843 175.900 -0.343 0.000 1.119 177 Y CA 0.057 58.078 58.100 -0.132 0.000 1.286 177 Y CB 0.635 38.990 38.460 -0.174 0.000 1.061 177 Y HN -0.059 nan 8.280 nan 0.000 0.542 178 F N 0.891 120.926 119.950 0.141 0.000 2.577 178 F HA 0.352 4.879 4.527 -0.000 0.000 0.342 178 F C -2.598 173.242 175.800 0.067 0.000 1.479 178 F CA -3.029 55.033 58.000 0.103 0.000 1.110 178 F CB 0.220 39.282 39.000 0.103 0.000 1.306 178 F HN -0.214 nan 8.300 nan 0.000 0.554 179 P HA 0.150 nan 4.420 nan 0.000 0.263 179 P C 1.005 178.372 177.300 0.112 0.000 1.195 179 P CA 1.268 64.429 63.100 0.102 0.000 0.762 179 P CB 1.217 32.944 31.700 0.044 0.000 0.799 180 G N 2.469 111.330 108.800 0.101 0.000 2.241 180 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.244 180 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.244 180 G C 0.654 175.624 174.900 0.116 0.000 0.998 180 G CA 0.271 45.429 45.100 0.098 0.000 0.621 180 G HN 0.537 nan 8.290 nan 0.000 0.519 181 L N 1.016 122.325 121.223 0.144 0.000 2.017 181 L HA 0.267 4.606 4.340 -0.000 0.000 0.208 181 L C 2.754 179.688 176.870 0.108 0.000 1.073 181 L CA 2.582 57.504 54.840 0.135 0.000 0.745 181 L CB -0.508 41.643 42.059 0.153 0.000 0.894 181 L HN 0.424 nan 8.230 nan 0.000 0.432 182 L N -0.877 120.395 121.223 0.082 0.000 2.046 182 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 182 L C 2.791 179.682 176.870 0.035 0.000 1.077 182 L CA 1.443 56.311 54.840 0.048 0.000 0.747 182 L CB -0.563 41.507 42.059 0.017 0.000 0.896 182 L HN 0.292 nan 8.230 nan 0.000 0.432 183 R N 0.242 120.768 120.500 0.044 0.000 2.091 183 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 183 R C 2.334 178.682 176.300 0.080 0.000 1.136 183 R CA 1.515 57.639 56.100 0.042 0.000 0.959 183 R CB -0.238 30.092 30.300 0.049 0.000 0.856 183 R HN 0.359 nan 8.270 nan 0.000 0.437 184 A N -0.252 122.637 122.820 0.114 0.000 1.933 184 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 184 A C 2.125 179.773 177.584 0.108 0.000 1.175 184 A CA 1.950 54.079 52.037 0.154 0.000 0.628 184 A CB -0.732 18.386 19.000 0.196 0.000 0.814 184 A HN 0.428 nan 8.150 nan 0.000 0.444 185 T N 0.408 115.047 114.554 0.141 0.000 2.746 185 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 185 T C 2.003 176.910 174.700 0.346 0.000 1.039 185 T CA 1.296 63.563 62.100 0.278 0.000 1.142 185 T CB -0.449 68.594 68.868 0.292 0.000 0.866 185 T HN 0.686 nan 8.240 nan 0.000 0.444 186 N N 1.119 119.895 118.700 0.128 0.000 2.069 186 N HA -0.191 4.549 4.740 -0.000 0.000 0.191 186 N C 1.977 177.637 175.510 0.250 0.000 1.031 186 N CA 1.720 54.765 53.050 -0.007 0.000 0.852 186 N CB -0.126 38.229 38.487 -0.221 0.000 1.018 186 N HN 0.589 nan 8.380 nan 0.000 0.423 187 E N -0.475 119.836 120.200 0.185 0.000 2.051 187 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 187 E C 1.980 178.688 176.600 0.179 0.000 0.991 187 E CA 1.124 57.635 56.400 0.184 0.000 0.799 187 E CB -0.457 29.352 29.700 0.182 0.000 0.748 187 E HN 0.489 nan 8.360 nan 0.000 0.449 188 W N 0.122 121.358 121.300 -0.107 0.000 2.333 188 W HA -0.212 4.448 4.660 -0.001 0.000 0.316 188 W C 1.833 178.203 176.519 -0.249 0.000 1.215 188 W CA 1.930 59.070 57.345 -0.341 0.000 1.278 188 W CB -0.422 28.645 29.460 -0.654 0.000 1.154 188 W HN 0.101 nan 8.180 nan 0.000 0.486 189 F N -0.054 120.172 119.950 0.461 0.000 2.502 189 F HA -0.021 4.506 4.527 -0.000 0.000 0.298 189 F C 2.434 178.412 175.800 0.297 0.000 1.111 189 F CA 1.179 59.408 58.000 0.381 0.000 1.445 189 F CB -0.499 38.721 39.000 0.367 0.000 1.081 189 F HN -0.235 nan 8.300 nan 0.000 0.558 190 R N 0.507 121.251 120.500 0.406 0.000 2.066 190 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 190 R C 2.130 178.478 176.300 0.081 0.000 1.131 190 R CA 1.830 58.069 56.100 0.232 0.000 0.955 190 R CB -0.393 30.048 30.300 0.235 0.000 0.851 190 R HN 0.414 nan 8.270 nan 0.000 0.432 191 I N -1.779 118.798 120.570 0.011 0.000 3.941 191 I HA 0.028 4.198 4.170 -0.000 0.000 0.321 191 I C 1.732 177.702 176.117 -0.245 0.000 1.284 191 I CA 0.035 61.273 61.300 -0.104 0.000 1.226 191 I CB -0.127 37.829 38.000 -0.075 0.000 1.045 191 I HN 0.041 nan 8.210 nan 0.000 0.420 192 Y N 2.038 122.001 120.300 -0.563 0.000 2.403 192 Y HA 0.097 4.647 4.550 -0.000 0.000 0.291 192 Y C 1.738 177.329 175.900 -0.516 0.000 1.143 192 Y CA 0.769 58.378 58.100 -0.819 0.000 1.257 192 Y CB -0.805 36.689 38.460 -1.611 0.000 0.984 192 Y HN 0.055 nan 8.280 nan 0.000 0.550 193 K N 0.357 120.252 120.400 -0.841 0.000 2.374 193 K HA 0.243 4.563 4.320 -0.000 0.000 0.196 193 K C 1.542 177.909 176.600 -0.390 0.000 1.023 193 K CA 0.190 56.084 56.287 -0.655 0.000 1.103 193 K CB 0.085 32.158 32.500 -0.712 0.000 0.848 193 K HN 0.380 nan 8.250 nan 0.000 0.528 194 I N 1.840 122.217 120.570 -0.322 0.000 2.208 194 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 194 I C -0.947 175.022 176.117 -0.247 0.000 1.097 194 I CA 1.266 62.432 61.300 -0.222 0.000 1.363 194 I CB -0.950 36.960 38.000 -0.150 0.000 1.051 194 I HN 0.029 nan 8.210 nan 0.000 0.413 195 P HA -0.123 nan 4.420 nan 0.000 0.225 195 P C 0.546 177.621 177.300 -0.374 0.000 1.148 195 P CA 1.216 63.978 63.100 -0.563 0.000 0.779 195 P CB -0.071 30.900 31.700 -1.215 0.000 0.780 196 D N -1.701 118.525 120.400 -0.290 0.000 2.340 196 D HA 0.143 4.783 4.640 -0.000 0.000 0.220 196 D C 1.578 177.795 176.300 -0.137 0.000 1.039 196 D CA 0.748 54.632 54.000 -0.193 0.000 0.866 196 D CB -0.418 40.263 40.800 -0.199 0.000 0.913 196 D HN 0.109 nan 8.370 nan 0.000 0.523 197 G N 0.818 109.537 108.800 -0.136 0.000 2.143 197 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.249 197 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.249 197 G C 0.398 175.239 174.900 -0.100 0.000 0.981 197 G CA -0.073 44.971 45.100 -0.094 0.000 0.665 197 G HN 0.180 nan 8.290 nan 0.000 0.528 198 K N 0.516 120.834 120.400 -0.137 0.000 2.087 198 K HA 0.501 4.820 4.320 -0.000 0.000 0.255 198 K C -2.146 174.379 176.600 -0.124 0.000 0.988 198 K CA -1.700 54.507 56.287 -0.134 0.000 0.915 198 K CB 0.914 33.307 32.500 -0.178 0.000 1.043 198 K HN 0.066 nan 8.250 nan 0.000 0.457 199 P HA 0.046 nan 4.420 nan 0.000 0.272 199 P C -0.397 176.843 177.300 -0.098 0.000 1.240 199 P CA -0.243 62.806 63.100 -0.085 0.000 0.791 199 P CB 0.410 32.069 31.700 -0.069 0.000 0.978 200 E N 1.191 121.349 120.200 -0.070 0.000 2.414 200 E HA -0.007 4.342 4.350 -0.000 0.000 0.263 200 E C 0.179 176.747 176.600 -0.052 0.000 1.000 200 E CA -0.144 56.224 56.400 -0.054 0.000 0.914 200 E CB 0.233 29.922 29.700 -0.018 0.000 0.948 200 E HN 0.309 nan 8.360 nan 0.000 0.444 201 N N 2.258 120.932 118.700 -0.044 0.000 2.327 201 N HA 0.121 4.861 4.740 -0.000 0.000 0.257 201 N C -0.433 175.052 175.510 -0.041 0.000 1.281 201 N CA 0.007 53.019 53.050 -0.064 0.000 0.942 201 N CB 0.719 39.165 38.487 -0.069 0.000 1.199 201 N HN 0.483 nan 8.380 nan 0.000 0.532 202 Q N -0.563 119.170 119.800 -0.112 0.000 2.553 202 Q HA 0.557 4.896 4.340 -0.000 0.000 0.293 202 Q C -1.538 174.343 176.000 -0.199 0.000 1.038 202 Q CA -0.703 55.074 55.803 -0.044 0.000 0.777 202 Q CB 1.541 30.259 28.738 -0.033 0.000 1.487 202 Q HN 0.351 nan 8.270 nan 0.000 0.426 203 F N 0.244 120.153 119.950 -0.068 0.000 2.546 203 F HA 0.682 5.209 4.527 -0.000 0.000 0.320 203 F C 0.218 175.916 175.800 -0.170 0.000 1.076 203 F CA -0.701 57.232 58.000 -0.111 0.000 0.928 203 F CB 2.119 41.093 39.000 -0.042 0.000 1.189 203 F HN 0.817 nan 8.300 nan 0.000 0.465 204 A N 1.691 124.434 122.820 -0.128 0.000 2.366 204 A HA 0.467 4.787 4.320 -0.000 0.000 0.250 204 A C -0.040 177.418 177.584 -0.210 0.000 1.099 204 A CA -0.294 51.519 52.037 -0.372 0.000 0.794 204 A CB -0.469 18.055 19.000 -0.793 0.000 1.056 204 A HN 0.930 nan 8.150 nan 0.000 0.499 205 F N -0.642 119.316 119.950 0.014 0.000 3.093 205 F HA -0.264 4.262 4.527 -0.000 0.000 0.287 205 F C 1.123 176.924 175.800 0.001 0.000 0.882 205 F CA 0.701 58.704 58.000 0.005 0.000 1.063 205 F CB -2.469 36.520 39.000 -0.019 0.000 1.097 205 F HN 0.632 nan 8.300 nan 0.000 0.604 206 S N -1.209 114.557 115.700 0.111 0.000 3.521 206 S HA -0.082 4.388 4.470 -0.000 0.000 0.362 206 S C 1.479 176.105 174.600 0.044 0.000 1.044 206 S CA 1.427 59.673 58.200 0.076 0.000 1.091 206 S CB -1.508 61.728 63.200 0.061 0.000 0.908 206 S HN 2.184 nan 8.310 nan 0.000 0.473 207 G N 0.151 108.980 108.800 0.049 0.000 2.162 207 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 207 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 207 G C -0.216 174.591 174.900 -0.155 0.000 0.976 207 G CA 0.491 45.469 45.100 -0.203 0.000 0.655 207 G HN 0.866 nan 8.290 nan 0.000 0.533 208 E N 0.609 120.814 120.200 0.009 0.000 2.452 208 E HA 0.432 4.782 4.350 -0.000 0.000 0.261 208 E C 0.820 177.393 176.600 -0.046 0.000 0.987 208 E CA 0.176 56.563 56.400 -0.021 0.000 0.926 208 E CB 0.348 30.040 29.700 -0.015 0.000 0.934 208 E HN 0.805 nan 8.360 nan 0.000 0.452 209 A N 6.051 128.828 122.820 -0.071 0.000 2.343 209 A HA 0.164 4.483 4.320 -0.000 0.000 0.305 209 A C -0.160 177.366 177.584 -0.097 0.000 1.308 209 A CA -0.580 51.420 52.037 -0.061 0.000 0.949 209 A CB 0.287 19.258 19.000 -0.050 0.000 1.148 209 A HN 0.462 nan 8.150 nan 0.000 0.545 210 K N 1.896 122.198 120.400 -0.163 0.000 2.276 210 K HA 0.063 4.383 4.320 -0.000 0.000 0.259 210 K C 0.548 177.092 176.600 -0.092 0.000 1.001 210 K CA -0.214 55.915 56.287 -0.264 0.000 0.927 210 K CB 0.542 32.624 32.500 -0.697 0.000 0.969 210 K HN 0.923 nan 8.250 nan 0.000 0.490 211 N N 0.333 119.016 118.700 -0.029 0.000 2.366 211 N HA -0.005 4.735 4.740 -0.000 0.000 0.277 211 N C 0.754 176.299 175.510 0.059 0.000 1.275 211 N CA -0.140 52.924 53.050 0.023 0.000 0.964 211 N CB 0.413 38.918 38.487 0.030 0.000 1.167 211 N HN 0.474 nan 8.380 nan 0.000 0.568 212 K N -0.086 120.346 120.400 0.052 0.000 2.063 212 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 212 K C 1.695 178.334 176.600 0.066 0.000 1.048 212 K CA 1.534 57.857 56.287 0.059 0.000 0.928 212 K CB -0.177 32.357 32.500 0.057 0.000 0.713 212 K HN 0.611 nan 8.250 nan 0.000 0.442 213 K N -0.374 120.062 120.400 0.060 0.000 2.063 213 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 213 K C 2.088 178.705 176.600 0.028 0.000 1.048 213 K CA 1.711 58.021 56.287 0.038 0.000 0.928 213 K CB -0.336 32.181 32.500 0.028 0.000 0.713 213 K HN 0.238 nan 8.250 nan 0.000 0.442 214 Y N 0.371 120.637 120.300 -0.056 0.000 2.181 214 Y HA -0.222 4.328 4.550 -0.000 0.000 0.288 214 Y C 2.144 177.956 175.900 -0.147 0.000 1.146 214 Y CA 1.602 59.644 58.100 -0.096 0.000 1.164 214 Y CB -0.180 38.219 38.460 -0.102 0.000 0.982 214 Y HN 0.232 nan 8.280 nan 0.000 0.515 215 A N -0.280 122.600 122.820 0.100 0.000 1.883 215 A HA -0.200 4.119 4.320 -0.000 0.000 0.217 215 A C 1.992 179.542 177.584 -0.057 0.000 1.186 215 A CA 1.742 53.771 52.037 -0.014 0.000 0.624 215 A CB -1.030 17.971 19.000 0.001 0.000 0.822 215 A HN 0.423 nan 8.150 nan 0.000 0.444 216 L N 0.201 121.428 121.223 0.006 0.000 2.079 216 L HA -0.175 4.164 4.340 -0.000 0.000 0.210 216 L C 2.083 178.947 176.870 -0.010 0.000 1.081 216 L CA 2.278 57.146 54.840 0.047 0.000 0.752 216 L CB -1.286 40.830 42.059 0.094 0.000 0.896 216 L HN 0.497 nan 8.230 nan 0.000 0.433 217 D N -0.768 119.582 120.400 -0.084 0.000 2.117 217 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 217 D C 2.163 178.368 176.300 -0.158 0.000 0.987 217 D CA 0.921 54.842 54.000 -0.133 0.000 0.829 217 D CB 0.179 40.829 40.800 -0.250 0.000 0.961 217 D HN 0.115 nan 8.370 nan 0.000 0.460 218 I N 0.527 120.943 120.570 -0.256 0.000 2.353 218 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 218 I C 2.407 178.400 176.117 -0.206 0.000 1.119 218 I CA 0.668 61.756 61.300 -0.353 0.000 1.417 218 I CB -0.934 36.569 38.000 -0.829 0.000 1.078 218 I HN 0.157 nan 8.210 nan 0.000 0.421 219 I N 0.884 121.361 120.570 -0.155 0.000 2.208 219 I HA -0.330 3.839 4.170 -0.000 0.000 0.245 219 I C 2.646 178.777 176.117 0.022 0.000 1.097 219 I CA 1.387 62.633 61.300 -0.090 0.000 1.363 219 I CB -0.393 37.484 38.000 -0.205 0.000 1.051 219 I HN 0.209 nan 8.210 nan 0.000 0.413 220 K N 1.145 121.578 120.400 0.055 0.000 2.009 220 K HA -0.289 4.031 4.320 -0.000 0.000 0.210 220 K C 2.174 178.864 176.600 0.149 0.000 1.049 220 K CA 1.959 58.332 56.287 0.143 0.000 0.929 220 K CB -0.218 32.349 32.500 0.112 0.000 0.714 220 K HN 0.288 nan 8.250 nan 0.000 0.440 221 E N 0.009 120.254 120.200 0.074 0.000 2.086 221 E HA -0.239 4.111 4.350 -0.000 0.000 0.200 221 E C 1.774 178.466 176.600 0.153 0.000 1.012 221 E CA 2.287 58.738 56.400 0.084 0.000 0.812 221 E CB -0.230 29.494 29.700 0.041 0.000 0.743 221 E HN 0.598 nan 8.360 nan 0.000 0.453 222 T N -2.038 112.616 114.554 0.167 0.000 2.915 222 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 222 T C 1.981 176.898 174.700 0.362 0.000 1.071 222 T CA 1.456 63.709 62.100 0.254 0.000 1.132 222 T CB -0.553 68.442 68.868 0.211 0.000 0.878 222 T HN 0.341 nan 8.240 nan 0.000 0.479 223 H N 1.221 120.414 119.070 0.205 0.000 2.357 223 H HA -0.081 4.475 4.556 -0.000 0.000 0.301 223 H C 1.547 177.089 175.328 0.356 0.000 1.082 223 H CA 1.538 57.742 56.048 0.259 0.000 1.342 223 H CB -0.038 29.820 29.762 0.161 0.000 1.389 223 H HN 0.312 nan 8.280 nan 0.000 0.511 224 D N 0.021 120.544 120.400 0.204 0.000 2.117 224 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 224 D C 2.364 178.752 176.300 0.146 0.000 0.987 224 D CA 1.055 55.121 54.000 0.109 0.000 0.829 224 D CB -0.230 40.631 40.800 0.102 0.000 0.961 224 D HN 0.281 nan 8.370 nan 0.000 0.460 225 S N 0.057 115.901 115.700 0.239 0.000 2.368 225 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 225 S C 1.680 176.542 174.600 0.437 0.000 1.030 225 S CA 0.942 59.342 58.200 0.332 0.000 0.999 225 S CB -0.462 62.959 63.200 0.369 0.000 0.844 225 S HN 0.477 nan 8.310 nan 0.000 0.459 226 W N 2.650 124.118 121.300 0.279 0.000 2.358 226 W HA -0.093 4.567 4.660 -0.000 0.000 0.303 226 W C 1.891 178.391 176.519 -0.030 0.000 1.208 226 W CA 1.213 58.653 57.345 0.158 0.000 1.274 226 W CB -0.230 29.362 29.460 0.221 0.000 1.138 226 W HN 0.132 nan 8.180 nan 0.000 0.515 227 K N -0.108 120.230 120.400 -0.103 0.000 2.103 227 K HA -0.297 4.022 4.320 -0.000 0.000 0.207 227 K C 2.165 178.541 176.600 -0.373 0.000 1.048 227 K CA 1.976 58.035 56.287 -0.381 0.000 0.930 227 K CB -0.482 31.923 32.500 -0.159 0.000 0.716 227 K HN 0.351 nan 8.250 nan 0.000 0.444 228 Q N 0.864 120.550 119.800 -0.190 0.000 2.046 228 Q HA -0.160 4.180 4.340 -0.000 0.000 0.200 228 Q C 2.194 178.057 176.000 -0.228 0.000 0.975 228 Q CA 1.038 56.756 55.803 -0.140 0.000 0.836 228 Q CB -0.039 28.695 28.738 -0.006 0.000 0.896 228 Q HN 0.217 nan 8.270 nan 0.000 0.428 229 L N 0.603 121.658 121.223 -0.279 0.000 1.989 229 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 229 L C 2.142 178.642 176.870 -0.618 0.000 1.071 229 L CA 1.686 56.235 54.840 -0.484 0.000 0.749 229 L CB -0.599 40.990 42.059 -0.784 0.000 0.890 229 L HN 0.391 nan 8.230 nan 0.000 0.431 230 I N -0.333 119.714 120.570 -0.871 0.000 2.676 230 I HA -0.027 4.143 4.170 -0.000 0.000 0.259 230 I C 2.188 177.970 176.117 -0.557 0.000 1.194 230 I CA 1.178 61.941 61.300 -0.895 0.000 1.473 230 I CB -0.479 36.700 38.000 -1.368 0.000 1.096 230 I HN 0.303 nan 8.210 nan 0.000 0.443 231 A N -0.028 122.522 122.820 -0.450 0.000 2.206 231 A HA 0.356 4.676 4.320 -0.000 0.000 0.211 231 A C 1.874 179.326 177.584 -0.221 0.000 1.158 231 A CA 0.634 52.500 52.037 -0.286 0.000 0.761 231 A CB -1.024 17.838 19.000 -0.229 0.000 0.801 231 A HN 0.753 nan 8.150 nan 0.000 0.473 232 G N -0.618 108.035 108.800 -0.246 0.000 2.137 232 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.237 232 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.237 232 G C 0.519 175.342 174.900 -0.128 0.000 1.002 232 G CA 0.596 45.588 45.100 -0.181 0.000 0.702 232 G HN 0.544 nan 8.290 nan 0.000 0.515 233 K N -0.002 120.322 120.400 -0.126 0.000 2.387 233 K HA 0.290 4.610 4.320 -0.000 0.000 0.203 233 K C 1.126 177.708 176.600 -0.029 0.000 1.030 233 K CA 0.317 56.561 56.287 -0.072 0.000 1.099 233 K CB 0.896 33.353 32.500 -0.071 0.000 0.863 233 K HN 0.283 nan 8.250 nan 0.000 0.529 234 S N 1.257 116.944 115.700 -0.022 0.000 2.564 234 S HA 0.001 4.471 4.470 -0.000 0.000 0.278 234 S C 1.437 176.077 174.600 0.068 0.000 1.333 234 S CA -0.292 57.954 58.200 0.077 0.000 1.048 234 S CB 0.952 64.239 63.200 0.145 0.000 0.900 234 S HN 0.394 nan 8.310 nan 0.000 0.505 235 S N 2.416 118.168 115.700 0.087 0.000 2.442 235 S HA -0.048 4.422 4.470 -0.000 0.000 0.236 235 S C 0.247 174.894 174.600 0.078 0.000 1.007 235 S CA 0.980 59.218 58.200 0.064 0.000 0.965 235 S CB -0.210 63.022 63.200 0.053 0.000 0.773 235 S HN 0.791 nan 8.310 nan 0.000 0.504 236 D N 0.249 120.729 120.400 0.134 0.000 2.333 236 D HA 0.214 4.853 4.640 -0.000 0.000 0.225 236 D C 0.110 176.549 176.300 0.232 0.000 1.345 236 D CA 0.020 54.105 54.000 0.141 0.000 0.971 236 D CB 1.269 42.144 40.800 0.124 0.000 1.451 236 D HN 0.122 nan 8.370 nan 0.000 0.561 237 S N 2.438 118.214 115.700 0.128 0.000 2.631 237 S HA 0.023 4.493 4.470 -0.000 0.000 0.217 237 S C 0.660 175.329 174.600 0.116 0.000 0.958 237 S CA -0.273 57.965 58.200 0.063 0.000 0.920 237 S CB -0.102 63.032 63.200 -0.110 0.000 0.776 237 S HN 0.443 nan 8.310 nan 0.000 0.517 238 K N 0.657 121.153 120.400 0.159 0.000 3.016 238 K HA -0.191 4.128 4.320 -0.000 0.000 0.262 238 K C 0.958 177.624 176.600 0.111 0.000 1.043 238 K CA 0.701 57.083 56.287 0.158 0.000 0.761 238 K CB -2.659 29.991 32.500 0.250 0.000 1.230 238 K HN 1.211 nan 8.250 nan 0.000 0.485 239 G N 0.206 109.046 108.800 0.066 0.000 2.168 239 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.257 239 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.257 239 G C 0.397 175.328 174.900 0.052 0.000 0.997 239 G CA 0.488 45.617 45.100 0.049 0.000 0.708 239 G HN 0.485 nan 8.290 nan 0.000 0.520 240 I N 0.897 121.495 120.570 0.048 0.000 2.710 240 I HA 0.066 4.235 4.170 -0.000 0.000 0.286 240 I C 0.532 176.657 176.117 0.013 0.000 1.181 240 I CA -0.120 61.213 61.300 0.055 0.000 1.430 240 I CB 0.538 38.542 38.000 0.005 0.000 1.367 240 I HN 0.030 nan 8.210 nan 0.000 0.577 241 D N 7.118 127.559 120.400 0.068 0.000 2.325 241 D HA 0.146 4.785 4.640 -0.000 0.000 0.251 241 D C 0.510 176.864 176.300 0.090 0.000 1.196 241 D CA 0.022 54.058 54.000 0.059 0.000 0.866 241 D CB 1.044 41.896 40.800 0.087 0.000 1.101 241 D HN 0.409 nan 8.370 nan 0.000 0.476 242 L N 2.843 124.033 121.223 -0.054 0.000 2.628 242 L HA 0.079 4.419 4.340 -0.000 0.000 0.229 242 L C 0.895 177.672 176.870 -0.155 0.000 1.137 242 L CA -0.008 54.673 54.840 -0.266 0.000 0.909 242 L CB -0.003 41.837 42.059 -0.365 0.000 1.137 242 L HN 0.223 nan 8.230 nan 0.000 0.470 243 T N 2.825 117.385 114.554 0.011 0.000 2.908 243 T HA 0.079 4.429 4.350 -0.000 0.000 0.301 243 T C 0.225 175.001 174.700 0.126 0.000 1.019 243 T CA 0.147 62.273 62.100 0.044 0.000 1.152 243 T CB 0.051 68.950 68.868 0.052 0.000 0.966 243 T HN 0.452 nan 8.240 nan 0.000 0.540 244 N N 0.735 119.497 118.700 0.104 0.000 2.494 244 N HA 0.347 5.086 4.740 -0.000 0.000 0.270 244 N C -0.042 175.552 175.510 0.140 0.000 1.285 244 N CA -0.893 52.262 53.050 0.175 0.000 0.812 244 N CB 2.004 40.622 38.487 0.219 0.000 1.557 244 N HN 0.381 nan 8.380 nan 0.000 0.487 245 V N -3.180 116.830 119.914 0.160 0.000 3.427 245 V HA 0.282 4.402 4.120 -0.000 0.000 0.305 245 V C 1.009 177.281 176.094 0.296 0.000 1.412 245 V CA 1.033 63.392 62.300 0.100 0.000 1.086 245 V CB -0.610 31.238 31.823 0.041 0.000 0.964 245 V HN 0.938 nan 8.190 nan 0.000 0.439 246 T N -2.283 112.497 114.554 0.376 0.000 3.087 246 T HA 0.431 4.781 4.350 -0.000 0.000 0.283 246 T C 0.303 175.117 174.700 0.191 0.000 0.956 246 T CA 0.057 62.342 62.100 0.308 0.000 0.894 246 T CB -0.109 68.886 68.868 0.213 0.000 1.160 246 T HN 0.345 nan 8.240 nan 0.000 0.532 247 L N 2.836 124.167 121.223 0.179 0.000 2.506 247 L HA 0.424 4.764 4.340 -0.000 0.000 0.247 247 L C -1.778 174.871 176.870 -0.369 0.000 1.141 247 L CA -2.321 52.503 54.840 -0.027 0.000 0.973 247 L CB 1.333 43.440 42.059 0.080 0.000 1.319 247 L HN -0.064 nan 8.230 nan 0.000 0.455 248 P HA -0.163 nan 4.420 nan 0.000 0.219 248 P C 0.478 177.490 177.300 -0.479 0.000 1.146 248 P CA 1.153 63.540 63.100 -1.188 0.000 0.808 248 P CB 0.395 31.605 31.700 -0.817 0.000 0.779 249 D N -0.281 119.954 120.400 -0.275 0.000 2.349 249 D HA -0.006 4.634 4.640 -0.000 0.000 0.224 249 D C 0.870 177.092 176.300 -0.130 0.000 1.029 249 D CA 0.644 54.548 54.000 -0.161 0.000 0.879 249 D CB -0.305 40.423 40.800 -0.120 0.000 0.906 249 D HN 0.316 nan 8.370 nan 0.000 0.528 250 T N -1.599 112.877 114.554 -0.130 0.000 2.909 250 T HA 0.288 4.638 4.350 -0.000 0.000 0.286 250 T C -1.686 172.984 174.700 -0.050 0.000 1.002 250 T CA -1.571 60.463 62.100 -0.110 0.000 1.074 250 T CB 2.288 71.076 68.868 -0.134 0.000 0.984 250 T HN -0.236 nan 8.240 nan 0.000 0.495 251 P HA -0.001 nan 4.420 nan 0.000 0.225 251 P C 1.038 178.327 177.300 -0.017 0.000 1.148 251 P CA 0.819 63.894 63.100 -0.041 0.000 0.779 251 P CB -0.244 31.416 31.700 -0.066 0.000 0.780 252 T N -5.882 108.656 114.554 -0.028 0.000 3.176 252 T HA 0.094 4.444 4.350 -0.000 0.000 0.263 252 T C 0.272 175.000 174.700 0.047 0.000 1.021 252 T CA -0.688 61.401 62.100 -0.019 0.000 0.905 252 T CB -1.000 67.819 68.868 -0.083 0.000 1.057 252 T HN -0.099 nan 8.240 nan 0.000 0.558 253 Y N 2.609 122.877 120.300 -0.053 0.000 2.610 253 Y HA 0.411 4.961 4.550 -0.000 0.000 0.332 253 Y C 0.236 176.130 175.900 -0.011 0.000 1.201 253 Y CA -0.383 57.703 58.100 -0.023 0.000 1.465 253 Y CB 0.483 38.931 38.460 -0.020 0.000 1.283 253 Y HN 0.230 nan 8.280 nan 0.000 0.563 254 S N 6.241 121.652 115.700 -0.483 0.000 2.357 254 S HA 0.216 4.685 4.470 -0.000 0.000 0.209 254 S C 0.306 174.646 174.600 -0.433 0.000 0.981 254 S CA -0.808 57.135 58.200 -0.428 0.000 1.106 254 S CB 0.323 63.419 63.200 -0.174 0.000 1.266 254 S HN 0.915 nan 8.310 nan 0.000 0.410 255 K N 2.125 122.179 120.400 -0.576 0.000 2.113 255 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 255 K C 1.983 178.490 176.600 -0.155 0.000 1.047 255 K CA 1.610 57.713 56.287 -0.306 0.000 0.928 255 K CB -0.140 32.229 32.500 -0.218 0.000 0.716 255 K HN 0.677 nan 8.250 nan 0.000 0.446 256 A N 0.684 123.419 122.820 -0.141 0.000 2.167 256 A HA 0.060 4.380 4.320 -0.000 0.000 0.214 256 A C 2.109 179.652 177.584 -0.068 0.000 1.151 256 A CA 1.161 53.147 52.037 -0.086 0.000 0.735 256 A CB -0.343 18.613 19.000 -0.072 0.000 0.802 256 A HN 0.327 nan 8.150 nan 0.000 0.467 257 A N -0.357 122.420 122.820 -0.072 0.000 1.986 257 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 257 A C 2.400 179.962 177.584 -0.037 0.000 1.171 257 A CA 2.059 54.071 52.037 -0.042 0.000 0.640 257 A CB -0.833 18.152 19.000 -0.025 0.000 0.811 257 A HN 0.526 nan 8.150 nan 0.000 0.451 258 S N -0.267 115.409 115.700 -0.040 0.000 2.368 258 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 258 S C 1.554 176.115 174.600 -0.066 0.000 1.030 258 S CA 1.625 59.799 58.200 -0.043 0.000 0.999 258 S CB -0.495 62.690 63.200 -0.024 0.000 0.844 258 S HN 0.615 nan 8.310 nan 0.000 0.459 259 D N 1.278 121.645 120.400 -0.056 0.000 2.219 259 D HA 0.039 4.679 4.640 -0.000 0.000 0.205 259 D C 1.883 178.147 176.300 -0.060 0.000 0.970 259 D CA 1.058 55.026 54.000 -0.054 0.000 0.851 259 D CB -0.422 40.352 40.800 -0.043 0.000 0.943 259 D HN 0.500 nan 8.370 nan 0.000 0.488 260 A N 0.506 123.290 122.820 -0.060 0.000 2.167 260 A HA 0.011 4.330 4.320 -0.000 0.000 0.214 260 A C 0.962 178.498 177.584 -0.080 0.000 1.151 260 A CA 0.004 52.008 52.037 -0.055 0.000 0.735 260 A CB -0.124 18.854 19.000 -0.036 0.000 0.802 260 A HN 0.037 nan 8.150 nan 0.000 0.467 261 I N 1.284 121.771 120.570 -0.137 0.000 2.556 261 I HA 0.186 4.355 4.170 -0.000 0.000 0.284 261 I C -2.154 173.849 176.117 -0.190 0.000 1.114 261 I CA -2.660 58.493 61.300 -0.245 0.000 1.418 261 I CB -0.248 37.455 38.000 -0.494 0.000 1.394 261 I HN 0.017 nan 8.210 nan 0.000 0.552 262 P HA 0.174 nan 4.420 nan 0.000 0.271 262 P C -2.431 174.812 177.300 -0.096 0.000 1.233 262 P CA -0.729 62.320 63.100 -0.086 0.000 0.789 262 P CB -0.436 31.241 31.700 -0.037 0.000 0.951 263 P HA 0.129 nan 4.420 nan 0.000 0.274 263 P C -0.678 176.613 177.300 -0.016 0.000 1.246 263 P CA -0.331 62.747 63.100 -0.038 0.000 0.795 263 P CB 0.218 31.906 31.700 -0.019 0.000 1.006 264 A N 1.574 124.393 122.820 -0.002 0.000 2.561 264 A HA 0.301 4.621 4.320 -0.000 0.000 0.234 264 A C 0.688 178.292 177.584 0.032 0.000 1.055 264 A CA 0.578 52.630 52.037 0.026 0.000 0.756 264 A CB -0.800 18.219 19.000 0.032 0.000 0.986 264 A HN 0.553 nan 8.150 nan 0.000 0.505 265 S N 2.273 118.003 115.700 0.050 0.000 2.399 265 S HA 0.336 4.806 4.470 -0.000 0.000 0.198 265 S C -0.380 174.261 174.600 0.068 0.000 1.294 265 S CA -0.439 57.792 58.200 0.052 0.000 1.237 265 S CB -0.425 62.805 63.200 0.050 0.000 1.286 265 S HN 0.821 nan 8.310 nan 0.000 0.404 266 L N 2.310 123.574 121.223 0.068 0.000 2.462 266 L HA 0.404 4.744 4.340 -0.000 0.000 0.272 266 L C -0.284 176.628 176.870 0.070 0.000 1.166 266 L CA 0.326 55.216 54.840 0.083 0.000 0.880 266 L CB 0.409 42.511 42.059 0.073 0.000 1.142 266 L HN 0.398 nan 8.230 nan 0.000 0.473 267 K N 4.072 124.519 120.400 0.079 0.000 2.350 267 K HA 0.676 4.996 4.320 -0.000 0.000 0.241 267 K C -0.528 176.101 176.600 0.049 0.000 0.994 267 K CA -0.919 55.403 56.287 0.058 0.000 0.839 267 K CB 1.658 34.192 32.500 0.057 0.000 1.244 267 K HN 0.696 nan 8.250 nan 0.000 0.443 268 A N 1.354 124.194 122.820 0.033 0.000 2.520 268 A HA 0.029 4.348 4.320 -0.000 0.000 0.235 268 A C -0.538 177.053 177.584 0.011 0.000 1.065 268 A CA -0.053 51.998 52.037 0.022 0.000 0.764 268 A CB -0.149 18.862 19.000 0.018 0.000 1.002 268 A HN 0.657 nan 8.150 nan 0.000 0.502 269 D N 1.021 121.420 120.400 -0.001 0.000 2.533 269 D HA 0.346 4.986 4.640 -0.000 0.000 0.236 269 D C 0.696 176.989 176.300 -0.011 0.000 1.137 269 D CA 1.412 55.397 54.000 -0.025 0.000 0.867 269 D CB 0.525 41.313 40.800 -0.019 0.000 1.170 269 D HN 0.748 nan 8.370 nan 0.000 0.474 270 A N 4.190 127.000 122.820 -0.016 0.000 2.386 270 A HA 0.450 4.770 4.320 -0.000 0.000 0.248 270 A C -2.077 175.514 177.584 0.012 0.000 1.082 270 A CA -1.057 50.983 52.037 0.006 0.000 0.789 270 A CB -0.073 18.937 19.000 0.017 0.000 1.025 270 A HN 0.366 nan 8.150 nan 0.000 0.490 271 P HA 0.323 nan 4.420 nan 0.000 0.271 271 P C -0.741 176.560 177.300 0.001 0.000 1.218 271 P CA 0.180 63.282 63.100 0.003 0.000 0.780 271 P CB 0.382 32.081 31.700 -0.001 0.000 0.901 272 I N 0.994 121.542 120.570 -0.036 0.000 2.437 272 I HA 0.209 4.379 4.170 -0.000 0.000 0.298 272 I C 0.735 176.762 176.117 -0.149 0.000 0.984 272 I CA -0.787 60.439 61.300 -0.124 0.000 1.214 272 I CB 1.073 38.945 38.000 -0.212 0.000 1.365 272 I HN 0.316 nan 8.210 nan 0.000 0.469 273 D N 4.613 124.903 120.400 -0.183 0.000 2.525 273 D HA -0.051 4.589 4.640 -0.000 0.000 0.235 273 D C 0.972 177.195 176.300 -0.128 0.000 1.137 273 D CA 0.155 54.083 54.000 -0.121 0.000 0.868 273 D CB 0.905 41.645 40.800 -0.102 0.000 1.180 273 D HN 0.284 nan 8.370 nan 0.000 0.465 274 K N 1.710 122.066 120.400 -0.074 0.000 2.360 274 K HA -0.113 4.207 4.320 -0.000 0.000 0.201 274 K C 2.017 178.586 176.600 -0.051 0.000 1.046 274 K CA 0.818 57.069 56.287 -0.061 0.000 0.945 274 K CB -0.686 31.790 32.500 -0.039 0.000 0.750 274 K HN 0.559 nan 8.250 nan 0.000 0.464 275 S N 1.105 116.780 115.700 -0.043 0.000 2.400 275 S HA -0.120 4.350 4.470 -0.000 0.000 0.232 275 S C 1.841 176.447 174.600 0.011 0.000 1.025 275 S CA 0.824 59.021 58.200 -0.005 0.000 0.993 275 S CB -0.307 62.904 63.200 0.019 0.000 0.808 275 S HN 0.079 nan 8.310 nan 0.000 0.478 276 I N 3.054 123.582 120.570 -0.069 0.000 2.700 276 I HA -0.085 4.085 4.170 -0.000 0.000 0.261 276 I C 1.473 177.597 176.117 0.012 0.000 1.219 276 I CA 0.729 61.990 61.300 -0.064 0.000 1.463 276 I CB -1.584 36.223 38.000 -0.321 0.000 1.092 276 I HN 0.230 nan 8.210 nan 0.000 0.452 277 D N 1.085 121.476 120.400 -0.015 0.000 2.218 277 D HA -0.149 4.490 4.640 -0.000 0.000 0.204 277 D C 1.349 177.653 176.300 0.006 0.000 0.976 277 D CA 0.691 54.678 54.000 -0.021 0.000 0.853 277 D CB -0.113 40.657 40.800 -0.050 0.000 0.939 277 D HN 0.339 nan 8.370 nan 0.000 0.481 278 K N 0.363 120.795 120.400 0.054 0.000 2.448 278 K HA -0.070 4.250 4.320 -0.000 0.000 0.278 278 K C -0.586 176.110 176.600 0.159 0.000 1.009 278 K CA -0.286 56.020 56.287 0.032 0.000 0.995 278 K CB 0.456 32.898 32.500 -0.096 0.000 0.917 278 K HN -0.112 nan 8.250 nan 0.000 0.481 279 W N 6.131 127.405 121.300 -0.042 0.000 2.316 279 W HA 0.258 4.918 4.660 -0.001 0.000 0.308 279 W C -1.126 175.320 176.519 -0.122 0.000 1.106 279 W CA -1.237 56.103 57.345 -0.008 0.000 1.262 279 W CB -0.036 29.432 29.460 0.013 0.000 1.233 279 W HN 0.441 nan 8.180 nan 0.000 0.447 280 F N 5.446 125.496 119.950 0.168 0.000 2.420 280 F HA 0.244 4.771 4.527 -0.000 0.000 0.352 280 F C -0.057 175.617 175.800 -0.210 0.000 1.108 280 F CA -0.216 57.813 58.000 0.049 0.000 1.162 280 F CB 0.248 39.276 39.000 0.046 0.000 1.118 280 F HN -0.018 nan 8.300 nan 0.000 0.510 281 F N 4.771 124.751 119.950 0.050 0.000 2.361 281 F HA 0.355 4.882 4.527 -0.001 0.000 0.364 281 F C 0.942 176.760 175.800 0.029 0.000 1.120 281 F CA -0.349 57.627 58.000 -0.039 0.000 1.102 281 F CB 0.580 39.457 39.000 -0.205 0.000 1.183 281 F HN 0.432 nan 8.300 nan 0.000 0.476 282 I N 0.778 121.429 120.570 0.134 0.000 2.385 282 I HA -0.044 4.126 4.170 -0.000 0.000 0.244 282 I C 0.996 177.164 176.117 0.085 0.000 1.089 282 I CA 0.624 61.985 61.300 0.101 0.000 1.410 282 I CB 0.108 38.141 38.000 0.055 0.000 1.117 282 I HN 0.570 nan 8.210 nan 0.000 0.429 283 S N -0.620 115.132 115.700 0.086 0.000 2.709 283 S HA 0.854 5.324 4.470 -0.000 0.000 0.302 283 S C -0.102 174.537 174.600 0.066 0.000 1.127 283 S CA -0.125 58.114 58.200 0.065 0.000 0.905 283 S CB 1.884 65.117 63.200 0.055 0.000 1.151 283 S HN 0.594 nan 8.310 nan 0.000 0.510 284 G N 0.000 108.824 108.800 0.040 0.000 5.446 284 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 284 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 284 G CA 0.000 45.114 45.100 0.024 0.000 0.502 284 G HN 0.000 nan 8.290 nan 0.000 0.925