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 3nie_1_A DATA FIRST_RESID 14 DATA SEQUENCE LYFQGAIIKN VKVPDNYEIK HLIGRGSYGY VYLAYDKNAN KNVAIKKVNR DATA SEQUENCE MFEDLIDCKR ILREITILNR LKSDYIIRLH DLIIPEDLLK FDELYIVLEI DATA SEQUENCE ADSDLKKLFK TPIFLTEQHV KTILYNLLLG EKFIHESGII HRDLKPANCL DATA SEQUENCE LNQDCSVKIC DFGLARTINX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE TSHVVTRWYR APELILLQEN YTNSIDIWST GCIFAELLNM MKSHINNPTN DATA SEQUENCE RFPLFPGSSC FPXXXXXXXX XXHEKSNRDQ LNIIFNVIGT PPEEDLKCIT DATA SEQUENCE KQEVIKYIKL FPTRDGIDLS KKYSSISKEG IDLLESMLRF NAQKRITIDK DATA SEQUENCE ALSHPYLKDV RKENLENFST EKIILPFDDW MVLSETQLRY IFLKEIQSFH DATA SEQUENCE ADLIIPAKLN 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.801 176.870 -0.115 0.000 1.165 14 L CA 0.000 54.751 54.840 -0.148 0.000 0.813 14 L CB 0.000 42.007 42.059 -0.087 0.000 0.961 15 Y N -2.206 118.096 120.300 0.003 0.000 2.397 15 Y HA 0.754 4.954 4.550 -0.583 0.000 0.335 15 Y C 0.382 176.286 175.900 0.005 0.000 1.213 15 Y CA -0.966 57.136 58.100 0.004 0.000 1.391 15 Y CB -0.230 38.232 38.460 0.003 0.000 1.293 15 Y HN 1.352 nan 8.280 nan 0.000 0.557 16 F N 3.051 123.122 119.950 0.202 0.000 2.411 16 F HA 0.290 4.466 4.527 -0.584 0.000 0.350 16 F C 0.851 176.769 175.800 0.197 0.000 1.114 16 F CA -1.241 56.840 58.000 0.135 0.000 1.135 16 F CB 0.989 40.035 39.000 0.078 0.000 1.120 16 F HN 0.771 nan 8.300 nan 0.000 0.495 17 Q N 2.905 122.811 119.800 0.176 0.000 2.224 17 Q HA -0.035 3.955 4.340 -0.584 0.000 0.203 17 Q C 2.219 178.277 176.000 0.097 0.000 0.970 17 Q CA 1.257 57.153 55.803 0.154 0.000 0.865 17 Q CB -0.483 28.331 28.738 0.127 0.000 0.922 17 Q HN 0.967 nan 8.270 nan 0.000 0.445 18 G N 0.784 109.634 108.800 0.082 0.000 2.916 18 G HA2 0.089 3.699 3.960 -0.584 0.000 0.205 18 G HA3 0.089 3.699 3.960 -0.584 0.000 0.205 18 G C 0.928 175.870 174.900 0.071 0.000 1.163 18 G CA 0.534 45.678 45.100 0.073 0.000 0.821 18 G HN 0.345 nan 8.290 nan 0.000 0.515 19 A N -0.023 122.840 122.820 0.071 0.000 2.532 19 A HA 0.492 4.461 4.320 -0.584 0.000 0.273 19 A C 1.684 179.291 177.584 0.038 0.000 1.342 19 A CA -0.329 51.738 52.037 0.051 0.000 0.929 19 A CB -0.160 18.870 19.000 0.051 0.000 1.051 19 A HN 0.361 nan 8.150 nan 0.000 0.521 20 I N -0.535 120.073 120.570 0.063 0.000 2.716 20 I HA -0.150 3.669 4.170 -0.584 0.000 0.259 20 I C 2.690 178.881 176.117 0.122 0.000 1.172 20 I CA 0.961 62.310 61.300 0.082 0.000 1.478 20 I CB -0.001 38.066 38.000 0.112 0.000 1.104 20 I HN 0.402 nan 8.210 nan 0.000 0.439 21 I N 1.033 121.661 120.570 0.096 0.000 2.756 21 I HA -0.155 3.665 4.170 -0.584 0.000 0.262 21 I C 2.818 178.913 176.117 -0.037 0.000 1.225 21 I CA 1.986 63.304 61.300 0.030 0.000 1.472 21 I CB -1.961 36.068 38.000 0.049 0.000 1.094 21 I HN 0.328 nan 8.210 nan 0.000 0.454 22 K N 2.085 122.477 120.400 -0.012 0.000 2.002 22 K HA -0.261 3.709 4.320 -0.584 0.000 0.209 22 K C 1.840 178.420 176.600 -0.034 0.000 1.048 22 K CA 1.935 58.211 56.287 -0.019 0.000 0.930 22 K CB -1.862 30.634 32.500 -0.007 0.000 0.714 22 K HN 1.005 nan 8.250 nan 0.000 0.438 23 N N 0.066 118.744 118.700 -0.036 0.000 2.585 23 N HA -0.035 4.355 4.740 -0.584 0.000 0.188 23 N C -0.039 175.467 175.510 -0.007 0.000 1.102 23 N CA 0.810 53.847 53.050 -0.022 0.000 0.920 23 N CB -0.123 38.350 38.487 -0.025 0.000 0.963 23 N HN 0.209 nan 8.380 nan 0.000 0.447 24 V N 0.276 120.138 119.914 -0.086 0.000 2.334 24 V HA 0.559 4.329 4.120 -0.584 0.000 0.267 24 V C 0.347 176.372 176.094 -0.115 0.000 1.040 24 V CA -0.579 61.670 62.300 -0.084 0.000 0.866 24 V CB 0.168 31.760 31.823 -0.385 0.000 1.019 24 V HN 0.449 nan 8.190 nan 0.000 0.468 25 K N 4.196 124.514 120.400 -0.137 0.000 2.367 25 K HA 0.794 4.763 4.320 -0.584 0.000 0.263 25 K C -0.697 175.617 176.600 -0.476 0.000 1.000 25 K CA -0.322 55.835 56.287 -0.217 0.000 0.891 25 K CB 1.728 34.166 32.500 -0.102 0.000 1.117 25 K HN 1.091 nan 8.250 nan 0.000 0.443 26 V N -0.857 118.856 119.914 -0.336 0.000 2.971 26 V HA 0.775 4.545 4.120 -0.584 0.000 0.309 26 V C -2.940 173.100 176.094 -0.089 0.000 1.130 26 V CA -2.697 59.414 62.300 -0.316 0.000 0.964 26 V CB 1.356 32.992 31.823 -0.312 0.000 1.029 26 V HN 0.585 nan 8.190 nan 0.000 0.427 27 P HA 0.065 nan 4.420 nan 0.000 0.266 27 P C 0.442 177.734 177.300 -0.013 0.000 1.180 27 P CA 0.470 63.563 63.100 -0.013 0.000 0.765 27 P CB 0.411 32.114 31.700 0.004 0.000 0.806 28 D N 1.911 122.283 120.400 -0.046 0.000 2.309 28 D HA -0.197 4.093 4.640 -0.584 0.000 0.212 28 D C 0.937 177.202 176.300 -0.060 0.000 0.968 28 D CA 0.854 54.830 54.000 -0.040 0.000 0.882 28 D CB -0.581 40.197 40.800 -0.037 0.000 0.918 28 D HN 0.496 nan 8.370 nan 0.000 0.503 29 N N 0.194 118.807 118.700 -0.144 0.000 2.459 29 N HA -0.186 4.203 4.740 -0.584 0.000 0.181 29 N C -0.218 175.144 175.510 -0.247 0.000 1.046 29 N CA 0.270 53.185 53.050 -0.226 0.000 0.904 29 N CB -0.444 37.842 38.487 -0.336 0.000 0.964 29 N HN 0.149 nan 8.380 nan 0.000 0.444 30 Y N 1.820 122.101 120.300 -0.032 0.000 2.367 30 Y HA 0.323 4.522 4.550 -0.584 0.000 0.342 30 Y C -0.013 175.877 175.900 -0.018 0.000 0.979 30 Y CA -1.029 57.049 58.100 -0.036 0.000 1.161 30 Y CB 0.835 39.258 38.460 -0.061 0.000 1.155 30 Y HN -0.024 nan 8.280 nan 0.000 0.503 31 E N 4.341 124.648 120.200 0.178 0.000 2.046 31 E HA 0.256 4.256 4.350 -0.584 0.000 0.279 31 E C -0.633 176.023 176.600 0.093 0.000 0.989 31 E CA -0.639 55.833 56.400 0.119 0.000 0.798 31 E CB 0.882 30.660 29.700 0.129 0.000 1.086 31 E HN 0.392 nan 8.360 nan 0.000 0.399 32 I N 3.770 124.367 120.570 0.044 0.000 2.587 32 I HA -0.061 3.759 4.170 -0.584 0.000 0.284 32 I C 1.204 177.341 176.117 0.033 0.000 1.134 32 I CA 0.623 61.934 61.300 0.018 0.000 1.410 32 I CB 0.304 38.282 38.000 -0.038 0.000 1.392 32 I HN 0.562 nan 8.210 nan 0.000 0.545 33 K N 4.739 125.146 120.400 0.011 0.000 2.157 33 K HA 0.103 4.073 4.320 -0.584 0.000 0.207 33 K C -0.288 176.355 176.600 0.071 0.000 1.030 33 K CA 0.573 56.853 56.287 -0.011 0.000 0.965 33 K CB 0.288 32.715 32.500 -0.121 0.000 0.877 33 K HN 0.861 nan 8.250 nan 0.000 0.460 34 H N -2.465 116.687 119.070 0.137 0.000 2.917 34 H HA 0.297 4.503 4.556 -0.584 0.000 0.299 34 H C -1.595 173.846 175.328 0.187 0.000 1.418 34 H CA -1.143 54.999 56.048 0.158 0.000 1.138 34 H CB 0.184 30.000 29.762 0.090 0.000 1.830 34 H HN -0.094 nan 8.280 nan 0.000 0.514 35 L N 0.899 122.358 121.223 0.394 0.000 2.380 35 L HA 0.343 4.333 4.340 -0.584 0.000 0.273 35 L C -0.011 176.964 176.870 0.175 0.000 1.138 35 L CA 0.206 55.102 54.840 0.094 0.000 0.832 35 L CB -0.039 42.012 42.059 -0.015 0.000 1.124 35 L HN 0.825 nan 8.230 nan 0.000 0.454 36 I N 2.527 123.108 120.570 0.019 0.000 4.312 36 I HA 0.394 4.214 4.170 -0.584 0.000 0.324 36 I C 0.684 176.789 176.117 -0.021 0.000 1.298 36 I CA 0.341 61.672 61.300 0.052 0.000 1.231 36 I CB 0.734 38.758 38.000 0.040 0.000 1.152 36 I HN 0.752 nan 8.210 nan 0.000 0.421 37 G N 0.946 109.698 108.800 -0.079 0.000 2.387 37 G HA2 0.454 4.063 3.960 -0.584 0.000 0.294 37 G HA3 0.454 4.063 3.960 -0.584 0.000 0.294 37 G C -1.796 173.015 174.900 -0.148 0.000 1.509 37 G CA -0.571 44.474 45.100 -0.090 0.000 0.806 37 G HN -0.047 nan 8.290 nan 0.000 0.546 38 R N -0.126 120.263 120.500 -0.186 0.000 2.629 38 R HA 0.687 4.677 4.340 -0.584 0.000 0.266 38 R C -0.545 175.591 176.300 -0.274 0.000 1.051 38 R CA 0.126 56.011 56.100 -0.359 0.000 0.895 38 R CB 1.616 31.653 30.300 -0.440 0.000 1.246 38 R HN 1.359 nan 8.270 nan 0.000 0.459 39 G N -0.013 108.607 108.800 -0.300 0.000 3.166 39 G HA2 0.256 3.866 3.960 -0.584 0.000 0.267 39 G HA3 0.256 3.866 3.960 -0.584 0.000 0.267 39 G C -0.216 174.552 174.900 -0.220 0.000 1.256 39 G CA -0.356 44.632 45.100 -0.187 0.000 0.859 39 G HN 0.444 nan 8.290 nan 0.000 0.590 40 S N -0.907 114.689 115.700 -0.174 0.000 2.561 40 S HA 0.093 4.213 4.470 -0.584 0.000 0.225 40 S C 0.954 175.222 174.600 -0.552 0.000 0.977 40 S CA 0.898 58.896 58.200 -0.336 0.000 0.926 40 S CB -0.202 62.748 63.200 -0.417 0.000 0.769 40 S HN 0.476 nan 8.310 nan 0.000 0.533 41 Y N 0.002 120.205 120.300 -0.161 0.000 2.572 41 Y HA 0.422 4.627 4.550 -0.574 0.000 0.274 41 Y C 1.242 177.084 175.900 -0.097 0.000 1.135 41 Y CA -0.261 57.761 58.100 -0.130 0.000 1.230 41 Y CB 0.419 38.777 38.460 -0.170 0.000 1.293 41 Y HN 0.211 nan 8.280 nan 0.000 0.501 42 G N -1.170 107.628 108.800 -0.004 0.000 2.574 42 G HA2 0.525 4.135 3.960 -0.584 0.000 0.299 42 G HA3 0.525 4.135 3.960 -0.584 0.000 0.299 42 G C -2.187 172.606 174.900 -0.178 0.000 1.298 42 G CA -0.487 44.605 45.100 -0.013 0.000 0.952 42 G HN -0.074 nan 8.290 nan 0.000 0.477 43 Y N -0.151 120.146 120.300 -0.006 0.000 2.352 43 Y HA 0.553 4.751 4.550 -0.586 0.000 0.339 43 Y C 0.285 176.101 175.900 -0.140 0.000 0.992 43 Y CA -0.599 57.438 58.100 -0.104 0.000 1.100 43 Y CB 2.416 40.838 38.460 -0.064 0.000 1.192 43 Y HN 0.455 nan 8.280 nan 0.000 0.458 44 V N 4.492 124.302 119.914 -0.173 0.000 2.680 44 V HA 0.666 4.435 4.120 -0.584 0.000 0.309 44 V C -2.010 173.926 176.094 -0.262 0.000 1.052 44 V CA -0.841 61.404 62.300 -0.093 0.000 0.908 44 V CB 1.674 33.484 31.823 -0.023 0.000 1.001 44 V HN 0.667 nan 8.190 nan 0.000 0.431 45 Y N 4.677 125.000 120.300 0.039 0.000 2.477 45 Y HA 0.633 4.831 4.550 -0.587 0.000 0.347 45 Y C -0.260 175.612 175.900 -0.047 0.000 0.981 45 Y CA -0.919 57.194 58.100 0.023 0.000 1.033 45 Y CB 2.076 40.556 38.460 0.034 0.000 1.245 45 Y HN 0.769 nan 8.280 nan 0.000 0.455 46 L N 3.207 124.438 121.223 0.013 0.000 2.410 46 L HA 0.721 4.710 4.340 -0.584 0.000 0.273 46 L C -0.372 176.465 176.870 -0.055 0.000 1.152 46 L CA 0.110 54.887 54.840 -0.105 0.000 0.855 46 L CB -0.086 41.757 42.059 -0.360 0.000 1.129 46 L HN 0.717 nan 8.230 nan 0.000 0.463 47 A N 4.389 127.196 122.820 -0.022 0.000 2.549 47 A HA 0.507 4.476 4.320 -0.584 0.000 0.297 47 A C -1.945 175.696 177.584 0.095 0.000 1.061 47 A CA -0.546 51.511 52.037 0.032 0.000 0.690 47 A CB 0.750 19.755 19.000 0.008 0.000 1.287 47 A HN 0.647 nan 8.150 nan 0.000 0.402 48 Y N 1.239 121.549 120.300 0.017 0.000 2.320 48 Y HA 0.514 4.714 4.550 -0.583 0.000 0.334 48 Y C -0.383 175.564 175.900 0.078 0.000 1.055 48 Y CA -0.339 57.775 58.100 0.024 0.000 1.143 48 Y CB 1.323 39.786 38.460 0.005 0.000 1.193 48 Y HN 0.670 nan 8.280 nan 0.000 0.477 49 D N 5.131 125.255 120.400 -0.461 0.000 2.412 49 D HA 0.195 4.484 4.640 -0.584 0.000 0.224 49 D C 0.306 176.320 176.300 -0.477 0.000 1.093 49 D CA -0.175 53.639 54.000 -0.311 0.000 0.850 49 D CB 1.098 41.809 40.800 -0.149 0.000 1.046 49 D HN 0.695 nan 8.370 nan 0.000 0.507 50 K N 2.339 122.601 120.400 -0.231 0.000 2.057 50 K HA -0.134 3.835 4.320 -0.584 0.000 0.207 50 K C 1.273 177.805 176.600 -0.113 0.000 1.049 50 K CA 0.984 57.216 56.287 -0.092 0.000 0.931 50 K CB 0.101 32.598 32.500 -0.005 0.000 0.714 50 K HN 0.328 nan 8.250 nan 0.000 0.440 51 N N 0.780 119.393 118.700 -0.145 0.000 2.188 51 N HA -0.114 4.275 4.740 -0.584 0.000 0.184 51 N C 1.514 176.980 175.510 -0.074 0.000 1.018 51 N CA 1.428 54.417 53.050 -0.102 0.000 0.858 51 N CB -0.154 38.261 38.487 -0.120 0.000 0.989 51 N HN 0.222 nan 8.380 nan 0.000 0.426 52 A N -0.378 122.393 122.820 -0.082 0.000 2.169 52 A HA 0.264 4.234 4.320 -0.584 0.000 0.210 52 A C 1.147 178.685 177.584 -0.078 0.000 1.168 52 A CA 1.185 53.203 52.037 -0.032 0.000 0.813 52 A CB -0.806 18.252 19.000 0.097 0.000 0.861 52 A HN 0.452 nan 8.150 nan 0.000 0.481 53 N N -2.508 116.085 118.700 -0.177 0.000 2.882 53 N HA 0.125 4.515 4.740 -0.584 0.000 0.249 53 N C 0.148 175.544 175.510 -0.190 0.000 1.079 53 N CA 2.064 55.029 53.050 -0.142 0.000 0.800 53 N CB -2.519 35.968 38.487 0.001 0.000 1.124 53 N HN 1.697 nan 8.380 nan 0.000 0.557 54 K N -0.220 119.935 120.400 -0.408 0.000 2.482 54 K HA 0.784 4.754 4.320 -0.584 0.000 0.257 54 K C -0.332 176.074 176.600 -0.324 0.000 0.969 54 K CA -0.248 55.902 56.287 -0.229 0.000 0.842 54 K CB 0.833 33.268 32.500 -0.108 0.000 1.359 54 K HN 0.503 nan 8.250 nan 0.000 0.441 55 N N 0.877 119.552 118.700 -0.042 0.000 2.518 55 N HA 0.426 4.816 4.740 -0.584 0.000 0.266 55 N C -0.010 175.431 175.510 -0.115 0.000 1.196 55 N CA 0.184 53.235 53.050 0.002 0.000 0.947 55 N CB 1.289 39.818 38.487 0.070 0.000 1.098 55 N HN 0.764 nan 8.380 nan 0.000 0.450 56 V N -1.764 118.071 119.914 -0.132 0.000 3.141 56 V HA 0.943 4.712 4.120 -0.584 0.000 0.312 56 V C -0.495 175.530 176.094 -0.114 0.000 1.157 56 V CA -1.258 60.927 62.300 -0.191 0.000 1.041 56 V CB 1.435 33.051 31.823 -0.344 0.000 1.071 56 V HN 0.625 nan 8.190 nan 0.000 0.441 57 A N 1.669 124.428 122.820 -0.103 0.000 2.317 57 A HA 0.909 4.878 4.320 -0.584 0.000 0.327 57 A C -0.613 176.938 177.584 -0.055 0.000 1.178 57 A CA -0.697 51.309 52.037 -0.051 0.000 0.817 57 A CB 0.711 19.693 19.000 -0.030 0.000 1.189 57 A HN 0.896 nan 8.150 nan 0.000 0.489 58 I N 2.359 122.935 120.570 0.011 0.000 2.420 58 I HA 0.274 4.093 4.170 -0.584 0.000 0.282 58 I C 0.056 176.271 176.117 0.162 0.000 1.019 58 I CA -0.383 60.940 61.300 0.037 0.000 1.130 58 I CB 1.599 39.599 38.000 0.000 0.000 1.262 58 I HN 0.672 nan 8.210 nan 0.000 0.454 59 K N 7.255 127.713 120.400 0.096 0.000 2.276 59 K HA 0.302 4.271 4.320 -0.584 0.000 0.285 59 K C -0.519 176.123 176.600 0.070 0.000 1.062 59 K CA -0.508 55.837 56.287 0.097 0.000 0.918 59 K CB 1.033 33.558 32.500 0.042 0.000 1.055 59 K HN 0.474 nan 8.250 nan 0.000 0.477 60 K N 4.043 124.499 120.400 0.093 0.000 2.213 60 K HA 0.260 4.229 4.320 -0.584 0.000 0.270 60 K C -1.305 175.264 176.600 -0.051 0.000 1.002 60 K CA -0.729 55.474 56.287 -0.139 0.000 0.868 60 K CB 1.361 33.754 32.500 -0.178 0.000 1.093 60 K HN 0.333 nan 8.250 nan 0.000 0.454 61 V N 4.004 123.846 119.914 -0.120 0.000 2.448 61 V HA 0.291 4.060 4.120 -0.584 0.000 0.295 61 V C -0.384 175.672 176.094 -0.064 0.000 1.025 61 V CA -0.973 61.304 62.300 -0.038 0.000 0.859 61 V CB 1.532 33.340 31.823 -0.024 0.000 0.988 61 V HN 0.848 nan 8.190 nan 0.000 0.431 62 N N 2.070 120.770 118.700 -0.001 0.000 2.477 62 N HA 0.717 5.107 4.740 -0.584 0.000 0.284 62 N C 0.651 176.167 175.510 0.009 0.000 1.182 62 N CA -0.195 52.855 53.050 -0.001 0.000 0.949 62 N CB 0.884 39.389 38.487 0.030 0.000 1.204 62 N HN 0.856 nan 8.380 nan 0.000 0.526 63 R N 0.705 121.210 120.500 0.008 0.000 3.333 63 R HA -0.185 3.804 4.340 -0.584 0.000 0.256 63 R C 0.573 176.868 176.300 -0.009 0.000 1.010 63 R CA 1.707 57.818 56.100 0.018 0.000 0.680 63 R CB -2.836 27.485 30.300 0.034 0.000 1.102 63 R HN 0.774 nan 8.270 nan 0.000 0.440 64 M N -2.651 116.898 119.600 -0.085 0.000 2.502 64 M HA 0.402 4.532 4.480 -0.584 0.000 0.243 64 M C 0.981 176.991 176.300 -0.482 0.000 1.130 64 M CA 1.319 56.457 55.300 -0.270 0.000 1.055 64 M CB 0.304 32.656 32.600 -0.413 0.000 1.457 64 M HN 0.282 nan 8.290 nan 0.000 0.488 65 F N 0.915 120.796 119.950 -0.116 0.000 2.706 65 F HA 0.340 4.492 4.527 -0.625 0.000 0.308 65 F C 1.880 177.650 175.800 -0.049 0.000 1.095 65 F CA -0.182 57.757 58.000 -0.103 0.000 1.244 65 F CB 0.045 38.945 39.000 -0.167 0.000 1.063 65 F HN 0.160 nan 8.300 nan 0.000 0.582 66 E N 0.335 120.596 120.200 0.100 0.000 2.045 66 E HA -0.251 3.749 4.350 -0.584 0.000 0.212 66 E C 0.490 177.130 176.600 0.065 0.000 1.039 66 E CA 1.528 57.969 56.400 0.067 0.000 0.860 66 E CB -0.113 29.615 29.700 0.047 0.000 0.776 66 E HN 0.113 nan 8.360 nan 0.000 0.467 67 D N -0.630 119.808 120.400 0.063 0.000 2.256 67 D HA 0.100 4.389 4.640 -0.584 0.000 0.240 67 D C 0.665 176.998 176.300 0.054 0.000 1.062 67 D CA -0.135 53.906 54.000 0.068 0.000 0.832 67 D CB 1.408 42.267 40.800 0.099 0.000 1.135 67 D HN 0.001 nan 8.370 nan 0.000 0.484 68 L N 3.632 124.890 121.223 0.057 0.000 2.341 68 L HA -0.055 3.934 4.340 -0.584 0.000 0.214 68 L C 1.837 178.724 176.870 0.028 0.000 1.115 68 L CA 0.153 55.022 54.840 0.049 0.000 0.820 68 L CB -0.094 42.006 42.059 0.068 0.000 0.944 68 L HN 0.512 nan 8.230 nan 0.000 0.452 69 I N 0.267 120.861 120.570 0.040 0.000 2.252 69 I HA -0.235 3.585 4.170 -0.584 0.000 0.245 69 I C 2.140 178.264 176.117 0.012 0.000 1.102 69 I CA 1.310 62.630 61.300 0.035 0.000 1.385 69 I CB -1.114 36.918 38.000 0.054 0.000 1.064 69 I HN 0.214 nan 8.210 nan 0.000 0.414 70 D N 0.193 120.614 120.400 0.035 0.000 2.117 70 D HA -0.159 4.130 4.640 -0.584 0.000 0.198 70 D C 2.370 178.629 176.300 -0.070 0.000 0.982 70 D CA 1.034 55.037 54.000 0.005 0.000 0.828 70 D CB -0.630 40.257 40.800 0.145 0.000 0.967 70 D HN 0.311 nan 8.370 nan 0.000 0.464 71 C N 1.263 120.514 119.300 -0.083 0.000 2.393 71 C HA -0.188 3.921 4.460 -0.584 0.000 0.276 71 C C 2.550 177.515 174.990 -0.042 0.000 1.215 71 C CA 1.311 60.242 59.018 -0.146 0.000 1.743 71 C CB -0.814 26.798 27.740 -0.213 0.000 2.044 71 C HN 0.285 nan 8.230 nan 0.000 0.464 72 K N 0.021 120.386 120.400 -0.057 0.000 2.097 72 K HA -0.186 3.783 4.320 -0.584 0.000 0.206 72 K C 2.512 179.071 176.600 -0.069 0.000 1.049 72 K CA 1.311 57.538 56.287 -0.100 0.000 0.933 72 K CB -0.432 32.045 32.500 -0.038 0.000 0.717 72 K HN 0.524 nan 8.250 nan 0.000 0.442 73 R N 0.653 121.109 120.500 -0.074 0.000 2.094 73 R HA -0.151 3.839 4.340 -0.584 0.000 0.239 73 R C 2.213 178.450 176.300 -0.105 0.000 1.137 73 R CA 2.021 58.048 56.100 -0.122 0.000 0.943 73 R CB -0.349 29.791 30.300 -0.266 0.000 0.850 73 R HN 0.241 nan 8.270 nan 0.000 0.433 74 I N 0.707 121.233 120.570 -0.075 0.000 2.394 74 I HA -0.254 3.566 4.170 -0.584 0.000 0.251 74 I C 2.272 178.421 176.117 0.054 0.000 1.136 74 I CA 0.464 61.776 61.300 0.020 0.000 1.425 74 I CB -0.118 37.931 38.000 0.082 0.000 1.079 74 I HN 0.222 nan 8.210 nan 0.000 0.425 75 L N 0.673 121.843 121.223 -0.088 0.000 2.046 75 L HA -0.181 3.808 4.340 -0.584 0.000 0.208 75 L C 2.605 179.362 176.870 -0.188 0.000 1.077 75 L CA 1.763 56.279 54.840 -0.541 0.000 0.747 75 L CB -0.536 40.956 42.059 -0.945 0.000 0.896 75 L HN 0.078 nan 8.230 nan 0.000 0.432 76 R N -0.509 120.006 120.500 0.025 0.000 2.073 76 R HA -0.226 3.764 4.340 -0.584 0.000 0.234 76 R C 2.324 178.674 176.300 0.084 0.000 1.134 76 R CA 1.825 58.051 56.100 0.209 0.000 0.952 76 R CB -0.328 30.096 30.300 0.207 0.000 0.850 76 R HN 0.576 nan 8.270 nan 0.000 0.433 77 E N 0.206 120.433 120.200 0.044 0.000 2.070 77 E HA -0.234 3.766 4.350 -0.584 0.000 0.197 77 E C 1.848 178.480 176.600 0.053 0.000 1.004 77 E CA 1.551 57.991 56.400 0.067 0.000 0.805 77 E CB 0.014 29.734 29.700 0.033 0.000 0.744 77 E HN 0.262 nan 8.360 nan 0.000 0.451 78 I N 1.390 121.979 120.570 0.032 0.000 2.286 78 I HA -0.189 3.630 4.170 -0.584 0.000 0.245 78 I C 2.798 178.930 176.117 0.026 0.000 1.104 78 I CA 1.778 63.102 61.300 0.039 0.000 1.397 78 I CB -1.614 36.416 38.000 0.050 0.000 1.072 78 I HN 0.376 nan 8.210 nan 0.000 0.417 79 T N -0.522 114.035 114.554 0.004 0.000 2.777 79 T HA -0.075 3.925 4.350 -0.584 0.000 0.266 79 T C 2.059 176.752 174.700 -0.011 0.000 1.040 79 T CA 0.930 63.041 62.100 0.018 0.000 1.141 79 T CB -0.701 68.221 68.868 0.090 0.000 0.868 79 T HN 0.190 nan 8.240 nan 0.000 0.444 80 I N 1.111 121.659 120.570 -0.037 0.000 2.127 80 I HA -0.125 3.694 4.170 -0.584 0.000 0.241 80 I C 2.665 178.665 176.117 -0.195 0.000 1.075 80 I CA 1.500 62.715 61.300 -0.141 0.000 1.334 80 I CB -0.437 37.444 38.000 -0.198 0.000 1.040 80 I HN 0.209 nan 8.210 nan 0.000 0.405 81 L N 0.414 121.542 121.223 -0.159 0.000 2.131 81 L HA -0.222 3.767 4.340 -0.584 0.000 0.210 81 L C 2.250 179.109 176.870 -0.018 0.000 1.092 81 L CA 1.071 55.841 54.840 -0.117 0.000 0.759 81 L CB -0.666 41.385 42.059 -0.014 0.000 0.903 81 L HN 0.341 nan 8.230 nan 0.000 0.435 82 N N 0.694 119.410 118.700 0.027 0.000 2.381 82 N HA -0.133 4.256 4.740 -0.584 0.000 0.182 82 N C 1.462 176.972 175.510 0.001 0.000 1.025 82 N CA 1.117 54.209 53.050 0.071 0.000 0.888 82 N CB 0.127 38.670 38.487 0.093 0.000 0.965 82 N HN 0.230 nan 8.380 nan 0.000 0.438 83 R N -0.813 119.672 120.500 -0.026 0.000 2.468 83 R HA 0.328 4.318 4.340 -0.584 0.000 0.280 83 R C -0.404 175.893 176.300 -0.006 0.000 0.963 83 R CA -0.138 55.944 56.100 -0.029 0.000 1.083 83 R CB 0.706 30.980 30.300 -0.043 0.000 1.200 83 R HN 0.084 nan 8.270 nan 0.000 0.541 84 L N 0.750 121.974 121.223 0.003 0.000 2.334 84 L HA 0.449 4.438 4.340 -0.584 0.000 0.276 84 L C -0.319 176.596 176.870 0.075 0.000 1.014 84 L CA -0.651 54.245 54.840 0.093 0.000 0.815 84 L CB 1.886 43.961 42.059 0.027 0.000 1.268 84 L HN -0.099 nan 8.230 nan 0.000 0.428 85 K N 2.304 122.777 120.400 0.121 0.000 2.723 85 K HA 0.399 4.369 4.320 -0.584 0.000 0.229 85 K C -1.273 175.172 176.600 -0.259 0.000 1.022 85 K CA -0.141 56.134 56.287 -0.020 0.000 1.045 85 K CB 1.785 34.306 32.500 0.035 0.000 1.227 85 K HN 0.455 nan 8.250 nan 0.000 0.516 86 S N 1.132 116.601 115.700 -0.385 0.000 2.535 86 S HA 0.170 4.290 4.470 -0.584 0.000 0.272 86 S C -0.384 174.021 174.600 -0.326 0.000 1.149 86 S CA -0.659 57.173 58.200 -0.613 0.000 0.888 86 S CB 1.156 63.597 63.200 -1.265 0.000 1.110 86 S HN 0.457 nan 8.310 nan 0.000 0.463 87 D N 2.075 122.296 120.400 -0.300 0.000 2.378 87 D HA 0.049 4.339 4.640 -0.584 0.000 0.222 87 D C 0.425 176.444 176.300 -0.469 0.000 0.980 87 D CA 1.197 54.986 54.000 -0.352 0.000 0.907 87 D CB -0.047 40.502 40.800 -0.420 0.000 0.899 87 D HN 0.646 nan 8.370 nan 0.000 0.527 88 Y N -0.469 119.696 120.300 -0.226 0.000 2.458 88 Y HA 0.198 4.396 4.550 -0.586 0.000 0.256 88 Y C 0.522 176.373 175.900 -0.081 0.000 1.159 88 Y CA -0.224 57.787 58.100 -0.149 0.000 1.261 88 Y CB 0.799 39.157 38.460 -0.170 0.000 1.119 88 Y HN -0.176 nan 8.280 nan 0.000 0.524 89 I N 0.306 120.884 120.570 0.013 0.000 2.569 89 I HA 0.201 4.021 4.170 -0.584 0.000 0.296 89 I C -0.339 175.800 176.117 0.037 0.000 1.028 89 I CA -1.589 59.764 61.300 0.089 0.000 1.082 89 I CB 1.726 39.792 38.000 0.111 0.000 1.264 89 I HN -0.164 nan 8.210 nan 0.000 0.429 90 I N 5.628 126.250 120.570 0.087 0.000 2.648 90 I HA 0.093 3.912 4.170 -0.584 0.000 0.284 90 I C 0.809 176.951 176.117 0.042 0.000 1.153 90 I CA 0.279 61.609 61.300 0.050 0.000 1.426 90 I CB 0.157 38.197 38.000 0.065 0.000 1.381 90 I HN 0.470 nan 8.210 nan 0.000 0.571 91 R N 5.630 126.148 120.500 0.030 0.000 2.441 91 R HA 0.298 4.287 4.340 -0.584 0.000 0.284 91 R C -0.896 175.449 176.300 0.076 0.000 1.070 91 R CA -0.896 55.233 56.100 0.048 0.000 1.047 91 R CB 0.697 31.029 30.300 0.052 0.000 1.016 91 R HN 0.463 nan 8.270 nan 0.000 0.477 92 L N 3.628 124.911 121.223 0.100 0.000 2.334 92 L HA 0.105 4.095 4.340 -0.584 0.000 0.286 92 L C 0.925 177.855 176.870 0.101 0.000 1.108 92 L CA 0.364 55.263 54.840 0.098 0.000 0.875 92 L CB 0.203 42.359 42.059 0.162 0.000 1.246 92 L HN 0.606 nan 8.230 nan 0.000 0.439 93 H N 2.239 121.267 119.070 -0.070 0.000 2.363 93 H HA 0.110 4.314 4.556 -0.586 0.000 0.301 93 H C -0.132 175.058 175.328 -0.229 0.000 1.074 93 H CA 1.530 57.544 56.048 -0.058 0.000 1.354 93 H CB 0.517 30.255 29.762 -0.040 0.000 1.397 93 H HN 0.728 nan 8.280 nan 0.000 0.516 94 D N -1.347 118.798 120.400 -0.425 0.000 2.685 94 D HA 0.212 4.502 4.640 -0.584 0.000 0.236 94 D C -1.753 174.184 176.300 -0.605 0.000 1.233 94 D CA -0.553 53.028 54.000 -0.698 0.000 0.760 94 D CB 1.013 41.794 40.800 -0.032 0.000 1.410 94 D HN 0.139 nan 8.370 nan 0.000 0.439 95 L N 2.460 123.370 121.223 -0.522 0.000 2.349 95 L HA 0.499 4.488 4.340 -0.584 0.000 0.278 95 L C -0.135 176.805 176.870 0.116 0.000 0.996 95 L CA -0.920 53.852 54.840 -0.113 0.000 0.825 95 L CB 1.664 43.717 42.059 -0.010 0.000 1.243 95 L HN 0.356 nan 8.230 nan 0.000 0.412 96 I N 3.942 124.565 120.570 0.088 0.000 2.496 96 I HA 0.175 3.994 4.170 -0.584 0.000 0.285 96 I C 0.604 176.696 176.117 -0.041 0.000 1.080 96 I CA -0.198 61.136 61.300 0.057 0.000 1.404 96 I CB 1.093 39.101 38.000 0.013 0.000 1.403 96 I HN 0.495 nan 8.210 nan 0.000 0.539 97 I N 8.040 128.498 120.570 -0.186 0.000 2.668 97 I HA 0.010 3.829 4.170 -0.584 0.000 0.285 97 I C -1.735 174.269 176.117 -0.188 0.000 1.168 97 I CA -1.132 60.031 61.300 -0.230 0.000 1.424 97 I CB 0.033 37.848 38.000 -0.307 0.000 1.377 97 I HN 0.355 nan 8.210 nan 0.000 0.560 98 P HA 0.107 nan 4.420 nan 0.000 0.271 98 P C 0.095 177.311 177.300 -0.140 0.000 1.218 98 P CA -0.260 62.695 63.100 -0.241 0.000 0.780 98 P CB 0.681 31.995 31.700 -0.643 0.000 0.901 99 E N 0.038 120.209 120.200 -0.048 0.000 2.107 99 E HA -0.106 3.893 4.350 -0.584 0.000 0.191 99 E C 0.185 176.785 176.600 -0.001 0.000 0.982 99 E CA 0.904 57.288 56.400 -0.027 0.000 0.809 99 E CB 0.096 29.792 29.700 -0.006 0.000 0.756 99 E HN 0.476 nan 8.360 nan 0.000 0.459 100 D N 0.319 120.748 120.400 0.049 0.000 2.485 100 D HA 0.082 4.371 4.640 -0.584 0.000 0.229 100 D C 0.471 176.869 176.300 0.164 0.000 1.101 100 D CA -0.204 53.850 54.000 0.089 0.000 0.906 100 D CB 1.003 41.865 40.800 0.104 0.000 1.019 100 D HN -0.060 nan 8.370 nan 0.000 0.516 101 L N 3.108 124.385 121.223 0.091 0.000 2.353 101 L HA -0.111 3.879 4.340 -0.584 0.000 0.220 101 L C 2.537 179.567 176.870 0.266 0.000 1.133 101 L CA 1.344 56.253 54.840 0.116 0.000 0.798 101 L CB -0.598 41.484 42.059 0.039 0.000 0.922 101 L HN 0.466 nan 8.230 nan 0.000 0.445 102 L N -1.809 119.519 121.223 0.175 0.000 2.470 102 L HA 0.390 4.380 4.340 -0.584 0.000 0.219 102 L C 2.178 179.042 176.870 -0.009 0.000 1.071 102 L CA 1.205 56.098 54.840 0.088 0.000 0.850 102 L CB -1.314 40.766 42.059 0.035 0.000 1.040 102 L HN 0.225 nan 8.230 nan 0.000 0.475 103 K N 0.242 120.662 120.400 0.035 0.000 2.564 103 K HA 0.498 4.468 4.320 -0.584 0.000 0.201 103 K C 0.251 176.826 176.600 -0.042 0.000 1.086 103 K CA -0.019 56.217 56.287 -0.085 0.000 1.062 103 K CB -0.792 31.680 32.500 -0.046 0.000 0.849 103 K HN 0.945 nan 8.250 nan 0.000 0.529 104 F N -0.267 119.663 119.950 -0.034 0.000 2.578 104 F HA 0.471 4.631 4.527 -0.612 0.000 0.376 104 F C 0.501 176.363 175.800 0.104 0.000 1.085 104 F CA -0.552 57.465 58.000 0.027 0.000 1.260 104 F CB 1.105 40.127 39.000 0.037 0.000 1.095 104 F HN 0.011 nan 8.300 nan 0.000 0.573 105 D N 1.862 122.329 120.400 0.111 0.000 2.433 105 D HA 0.142 4.432 4.640 -0.584 0.000 0.211 105 D C -0.363 175.979 176.300 0.069 0.000 1.114 105 D CA 0.145 54.199 54.000 0.090 0.000 0.837 105 D CB 0.306 41.147 40.800 0.068 0.000 0.984 105 D HN 0.752 nan 8.370 nan 0.000 0.505 106 E N -0.289 120.001 120.200 0.150 0.000 2.320 106 E HA 0.599 4.599 4.350 -0.584 0.000 0.264 106 E C -1.241 175.422 176.600 0.105 0.000 0.923 106 E CA -1.178 55.256 56.400 0.057 0.000 0.796 106 E CB 2.712 32.432 29.700 0.033 0.000 1.262 106 E HN -0.108 nan 8.360 nan 0.000 0.428 107 L N 1.373 122.551 121.223 -0.076 0.000 2.565 107 L HA 0.340 4.329 4.340 -0.584 0.000 0.261 107 L C -2.158 174.618 176.870 -0.157 0.000 0.932 107 L CA -0.356 54.471 54.840 -0.021 0.000 0.878 107 L CB 1.358 43.411 42.059 -0.010 0.000 1.333 107 L HN 0.501 nan 8.230 nan 0.000 0.409 108 Y N 5.654 125.952 120.300 -0.004 0.000 2.369 108 Y HA 0.602 4.802 4.550 -0.585 0.000 0.337 108 Y C 0.006 175.879 175.900 -0.044 0.000 0.961 108 Y CA -0.412 57.672 58.100 -0.027 0.000 1.186 108 Y CB 1.221 39.642 38.460 -0.064 0.000 1.139 108 Y HN 0.374 nan 8.280 nan 0.000 0.494 109 I N 4.815 125.426 120.570 0.069 0.000 2.312 109 I HA 0.311 4.131 4.170 -0.584 0.000 0.290 109 I C -0.718 175.386 176.117 -0.022 0.000 1.008 109 I CA -0.862 60.448 61.300 0.017 0.000 1.226 109 I CB 0.925 38.942 38.000 0.028 0.000 1.371 109 I HN 0.228 nan 8.210 nan 0.000 0.468 110 V N 7.745 127.610 119.914 -0.083 0.000 2.394 110 V HA 0.493 4.263 4.120 -0.584 0.000 0.282 110 V C 0.108 176.171 176.094 -0.052 0.000 1.031 110 V CA -0.445 61.784 62.300 -0.119 0.000 0.881 110 V CB 1.419 33.129 31.823 -0.188 0.000 0.982 110 V HN 0.511 nan 8.190 nan 0.000 0.451 111 L N 2.480 123.676 121.223 -0.045 0.000 2.333 111 L HA 0.570 4.560 4.340 -0.584 0.000 0.263 111 L C 0.282 177.134 176.870 -0.031 0.000 1.014 111 L CA -0.791 54.046 54.840 -0.004 0.000 0.820 111 L CB 2.111 44.172 42.059 0.002 0.000 1.352 111 L HN 0.649 nan 8.230 nan 0.000 0.421 112 E N 1.264 121.468 120.200 0.008 0.000 2.502 112 E HA -0.011 3.988 4.350 -0.584 0.000 0.261 112 E C -0.848 175.729 176.600 -0.038 0.000 0.974 112 E CA -0.276 56.114 56.400 -0.017 0.000 0.936 112 E CB 0.962 30.667 29.700 0.008 0.000 0.926 112 E HN 0.345 nan 8.360 nan 0.000 0.459 113 I N 3.399 123.936 120.570 -0.055 0.000 2.532 113 I HA 0.395 4.214 4.170 -0.584 0.000 0.292 113 I C -0.552 175.546 176.117 -0.032 0.000 1.014 113 I CA 0.121 61.395 61.300 -0.044 0.000 1.340 113 I CB 1.174 39.147 38.000 -0.044 0.000 1.422 113 I HN 0.583 nan 8.210 nan 0.000 0.528 114 A N 4.803 127.606 122.820 -0.028 0.000 2.469 114 A HA 0.500 4.469 4.320 -0.584 0.000 0.299 114 A C 0.245 177.815 177.584 -0.024 0.000 1.098 114 A CA -0.537 51.482 52.037 -0.029 0.000 0.737 114 A CB 0.774 19.754 19.000 -0.034 0.000 1.312 114 A HN 0.712 nan 8.150 nan 0.000 0.414 115 D N 0.027 120.412 120.400 -0.025 0.000 2.149 115 D HA 0.106 4.395 4.640 -0.584 0.000 0.201 115 D C 0.848 177.133 176.300 -0.025 0.000 0.972 115 D CA 2.074 56.063 54.000 -0.018 0.000 0.835 115 D CB 0.452 41.239 40.800 -0.020 0.000 0.966 115 D HN 0.390 nan 8.370 nan 0.000 0.476 116 S N -1.336 114.339 115.700 -0.043 0.000 2.930 116 S HA 0.411 4.530 4.470 -0.584 0.000 0.306 116 S C -2.121 172.429 174.600 -0.083 0.000 1.238 116 S CA -0.444 57.720 58.200 -0.060 0.000 1.000 116 S CB 1.101 64.259 63.200 -0.070 0.000 1.342 116 S HN 0.185 nan 8.310 nan 0.000 0.575 117 D N -0.626 119.702 120.400 -0.121 0.000 2.653 117 D HA 0.338 4.627 4.640 -0.584 0.000 0.258 117 D C 0.353 176.494 176.300 -0.265 0.000 1.252 117 D CA -0.775 53.130 54.000 -0.159 0.000 0.777 117 D CB -0.044 40.676 40.800 -0.132 0.000 1.339 117 D HN 0.355 nan 8.370 nan 0.000 0.422 118 L N -0.075 120.931 121.223 -0.362 0.000 2.217 118 L HA 0.026 4.015 4.340 -0.584 0.000 0.211 118 L C 2.382 178.631 176.870 -1.034 0.000 1.107 118 L CA 0.768 55.164 54.840 -0.739 0.000 0.783 118 L CB -0.312 41.347 42.059 -0.666 0.000 0.919 118 L HN 0.546 nan 8.230 nan 0.000 0.442 119 K N 0.719 120.835 120.400 -0.472 0.000 2.057 119 K HA -0.173 3.796 4.320 -0.584 0.000 0.206 119 K C 2.103 178.630 176.600 -0.123 0.000 1.050 119 K CA 1.223 57.393 56.287 -0.194 0.000 0.935 119 K CB 0.156 32.616 32.500 -0.066 0.000 0.715 119 K HN 0.182 nan 8.250 nan 0.000 0.439 120 K N 0.498 120.807 120.400 -0.151 0.000 2.025 120 K HA -0.155 3.815 4.320 -0.584 0.000 0.207 120 K C 2.146 178.691 176.600 -0.091 0.000 1.049 120 K CA 1.233 57.467 56.287 -0.089 0.000 0.933 120 K CB -0.246 32.204 32.500 -0.083 0.000 0.714 120 K HN 0.107 nan 8.250 nan 0.000 0.438 121 L N 0.791 121.900 121.223 -0.189 0.000 2.042 121 L HA -0.165 3.824 4.340 -0.584 0.000 0.210 121 L C 1.919 178.815 176.870 0.042 0.000 1.076 121 L CA 1.718 56.482 54.840 -0.126 0.000 0.749 121 L CB -0.453 41.481 42.059 -0.208 0.000 0.893 121 L HN 0.012 nan 8.230 nan 0.000 0.432 122 F N 0.221 120.173 119.950 0.002 0.000 2.269 122 F HA -0.114 4.063 4.527 -0.584 0.000 0.301 122 F C 2.351 178.152 175.800 0.002 0.000 1.082 122 F CA 1.018 59.025 58.000 0.013 0.000 1.360 122 F CB -0.975 38.056 39.000 0.052 0.000 1.041 122 F HN 0.174 nan 8.300 nan 0.000 0.512 123 K N -0.316 120.187 120.400 0.172 0.000 2.243 123 K HA -0.006 3.964 4.320 -0.584 0.000 0.201 123 K C 1.012 177.630 176.600 0.029 0.000 1.051 123 K CA 0.714 57.057 56.287 0.094 0.000 0.970 123 K CB -0.264 32.283 32.500 0.079 0.000 0.755 123 K HN 0.275 nan 8.250 nan 0.000 0.465 124 T N 0.928 115.486 114.554 0.006 0.000 2.926 124 T HA 0.081 4.080 4.350 -0.584 0.000 0.307 124 T C -1.966 172.679 174.700 -0.093 0.000 1.059 124 T CA -1.420 60.658 62.100 -0.037 0.000 1.122 124 T CB 0.884 69.725 68.868 -0.044 0.000 0.972 124 T HN -0.053 nan 8.240 nan 0.000 0.545 125 P HA 0.349 nan 4.420 nan 0.000 0.243 125 P C -0.283 176.826 177.300 -0.319 0.000 1.668 125 P CA -0.243 62.734 63.100 -0.205 0.000 0.898 125 P CB -0.248 31.384 31.700 -0.115 0.000 1.637 126 I N -0.072 120.313 120.570 -0.309 0.000 2.750 126 I HA 0.466 4.285 4.170 -0.584 0.000 0.308 126 I C -0.877 175.006 176.117 -0.389 0.000 1.016 126 I CA -1.509 59.641 61.300 -0.251 0.000 1.098 126 I CB 1.633 39.580 38.000 -0.089 0.000 1.279 126 I HN -0.254 nan 8.210 nan 0.000 0.454 127 F N 5.562 125.537 119.950 0.040 0.000 2.469 127 F HA 0.496 4.672 4.527 -0.584 0.000 0.332 127 F C -0.254 175.594 175.800 0.080 0.000 1.103 127 F CA -0.543 57.491 58.000 0.057 0.000 0.979 127 F CB 1.459 40.488 39.000 0.048 0.000 1.137 127 F HN 0.104 nan 8.300 nan 0.000 0.463 128 L N 2.007 123.408 121.223 0.297 0.000 2.360 128 L HA 0.519 4.508 4.340 -0.584 0.000 0.271 128 L C 0.563 177.627 176.870 0.324 0.000 1.057 128 L CA -0.856 54.170 54.840 0.310 0.000 0.803 128 L CB 1.589 43.797 42.059 0.250 0.000 1.207 128 L HN 0.718 nan 8.230 nan 0.000 0.445 129 T N -2.860 111.925 114.554 0.386 0.000 2.816 129 T HA 0.074 4.073 4.350 -0.584 0.000 0.282 129 T C 0.811 175.592 174.700 0.134 0.000 0.993 129 T CA -0.542 61.645 62.100 0.146 0.000 0.994 129 T CB 1.347 70.192 68.868 -0.038 0.000 1.025 129 T HN 0.759 nan 8.240 nan 0.000 0.529 130 E N -0.394 119.852 120.200 0.076 0.000 2.204 130 E HA -0.177 3.823 4.350 -0.584 0.000 0.194 130 E C 2.084 178.715 176.600 0.050 0.000 0.989 130 E CA 0.557 57.021 56.400 0.106 0.000 0.824 130 E CB -0.030 29.732 29.700 0.103 0.000 0.756 130 E HN 0.751 nan 8.360 nan 0.000 0.477 131 Q N -0.299 119.477 119.800 -0.040 0.000 2.079 131 Q HA -0.202 3.787 4.340 -0.584 0.000 0.200 131 Q C 1.622 177.610 176.000 -0.021 0.000 0.974 131 Q CA 1.550 57.301 55.803 -0.087 0.000 0.840 131 Q CB -0.079 28.563 28.738 -0.160 0.000 0.898 131 Q HN 0.570 nan 8.270 nan 0.000 0.430 132 H N -0.909 118.190 119.070 0.048 0.000 2.290 132 H HA -0.153 4.052 4.556 -0.584 0.000 0.298 132 H C 2.273 177.652 175.328 0.086 0.000 1.087 132 H CA 1.730 57.817 56.048 0.066 0.000 1.291 132 H CB 0.059 29.870 29.762 0.081 0.000 1.369 132 H HN 0.044 nan 8.280 nan 0.000 0.492 133 V N 1.120 121.189 119.914 0.257 0.000 2.278 133 V HA -0.333 3.436 4.120 -0.584 0.000 0.251 133 V C 2.150 178.337 176.094 0.156 0.000 1.062 133 V CA 2.056 64.492 62.300 0.227 0.000 1.038 133 V CB -0.409 31.582 31.823 0.280 0.000 0.646 133 V HN 0.404 nan 8.190 nan 0.000 0.447 134 K N -0.513 119.951 120.400 0.107 0.000 2.026 134 K HA -0.147 3.823 4.320 -0.584 0.000 0.208 134 K C 2.230 178.858 176.600 0.046 0.000 1.048 134 K CA 1.897 58.194 56.287 0.018 0.000 0.929 134 K CB -0.530 31.901 32.500 -0.115 0.000 0.713 134 K HN 0.494 nan 8.250 nan 0.000 0.439 135 T N 1.685 116.278 114.554 0.067 0.000 2.720 135 T HA -0.143 3.857 4.350 -0.584 0.000 0.268 135 T C 1.916 176.703 174.700 0.144 0.000 1.037 135 T CA 1.252 63.415 62.100 0.106 0.000 1.144 135 T CB -0.183 68.751 68.868 0.110 0.000 0.864 135 T HN 0.130 nan 8.240 nan 0.000 0.444 136 I N 0.178 120.822 120.570 0.124 0.000 2.286 136 I HA -0.084 3.736 4.170 -0.584 0.000 0.245 136 I C 2.235 178.395 176.117 0.071 0.000 1.104 136 I CA 0.685 62.046 61.300 0.102 0.000 1.397 136 I CB -0.212 37.851 38.000 0.104 0.000 1.072 136 I HN 0.145 nan 8.210 nan 0.000 0.417 137 L N -0.170 121.072 121.223 0.033 0.000 2.083 137 L HA -0.264 3.726 4.340 -0.584 0.000 0.209 137 L C 2.400 179.264 176.870 -0.010 0.000 1.083 137 L CA 1.891 56.695 54.840 -0.060 0.000 0.752 137 L CB -0.845 41.049 42.059 -0.276 0.000 0.899 137 L HN 0.224 nan 8.230 nan 0.000 0.433 138 Y N 0.420 120.682 120.300 -0.064 0.000 2.145 138 Y HA -0.257 3.943 4.550 -0.583 0.000 0.286 138 Y C 2.428 178.316 175.900 -0.019 0.000 1.145 138 Y CA 2.019 60.095 58.100 -0.040 0.000 1.148 138 Y CB -0.369 38.079 38.460 -0.020 0.000 0.981 138 Y HN 0.329 nan 8.280 nan 0.000 0.507 139 N N 0.280 119.025 118.700 0.076 0.000 2.149 139 N HA -0.181 4.208 4.740 -0.584 0.000 0.188 139 N C 1.811 177.319 175.510 -0.005 0.000 1.019 139 N CA 1.389 54.487 53.050 0.079 0.000 0.857 139 N CB -0.731 37.879 38.487 0.206 0.000 0.997 139 N HN 0.407 nan 8.380 nan 0.000 0.426 140 L N 0.833 122.044 121.223 -0.020 0.000 2.027 140 L HA 0.003 3.993 4.340 -0.584 0.000 0.206 140 L C 1.868 178.679 176.870 -0.099 0.000 1.074 140 L CA 1.351 56.168 54.840 -0.039 0.000 0.745 140 L CB -0.739 41.299 42.059 -0.034 0.000 0.898 140 L HN 0.106 nan 8.230 nan 0.000 0.433 141 L N -1.253 119.879 121.223 -0.152 0.000 2.141 141 L HA -0.208 3.781 4.340 -0.584 0.000 0.209 141 L C 2.481 179.211 176.870 -0.232 0.000 1.094 141 L CA 0.968 55.708 54.840 -0.166 0.000 0.763 141 L CB -0.525 41.434 42.059 -0.166 0.000 0.908 141 L HN 0.291 nan 8.230 nan 0.000 0.437 142 L N -0.634 120.333 121.223 -0.428 0.000 2.083 142 L HA -0.132 3.857 4.340 -0.584 0.000 0.209 142 L C 2.658 179.286 176.870 -0.403 0.000 1.083 142 L CA 1.303 55.817 54.840 -0.544 0.000 0.752 142 L CB -1.153 40.284 42.059 -1.036 0.000 0.899 142 L HN 0.334 nan 8.230 nan 0.000 0.433 143 G N -0.251 108.380 108.800 -0.281 0.000 2.421 143 G HA2 -0.220 3.389 3.960 -0.584 0.000 0.216 143 G HA3 -0.220 3.389 3.960 -0.584 0.000 0.216 143 G C 1.410 176.362 174.900 0.086 0.000 1.171 143 G CA 0.498 45.584 45.100 -0.024 0.000 0.775 143 G HN 0.409 nan 8.290 nan 0.000 0.543 144 E N 0.200 120.421 120.200 0.035 0.000 2.077 144 E HA -0.119 3.880 4.350 -0.584 0.000 0.193 144 E C 2.337 179.029 176.600 0.153 0.000 0.989 144 E CA 0.935 57.384 56.400 0.083 0.000 0.800 144 E CB -0.111 29.604 29.700 0.024 0.000 0.746 144 E HN 0.417 nan 8.360 nan 0.000 0.452 145 K N 0.524 121.007 120.400 0.139 0.000 2.020 145 K HA -0.219 3.751 4.320 -0.584 0.000 0.212 145 K C 2.006 178.836 176.600 0.384 0.000 1.050 145 K CA 1.441 57.882 56.287 0.257 0.000 0.929 145 K CB -0.257 32.398 32.500 0.258 0.000 0.714 145 K HN 0.043 nan 8.250 nan 0.000 0.443 146 F N 1.508 121.560 119.950 0.170 0.000 2.161 146 F HA -0.170 4.005 4.527 -0.587 0.000 0.300 146 F C 1.795 177.677 175.800 0.136 0.000 1.089 146 F CA 1.327 59.375 58.000 0.080 0.000 1.282 146 F CB -0.063 38.816 39.000 -0.202 0.000 1.010 146 F HN 0.025 nan 8.300 nan 0.000 0.485 147 I N -0.908 119.810 120.570 0.246 0.000 2.226 147 I HA -0.330 3.490 4.170 -0.584 0.000 0.245 147 I C 2.460 178.673 176.117 0.160 0.000 1.100 147 I CA 1.568 62.997 61.300 0.215 0.000 1.374 147 I CB -0.649 37.553 38.000 0.336 0.000 1.057 147 I HN 0.163 nan 8.210 nan 0.000 0.413 148 H N 1.543 120.655 119.070 0.071 0.000 2.293 148 H HA -0.147 4.057 4.556 -0.586 0.000 0.300 148 H C 1.990 177.315 175.328 -0.004 0.000 1.082 148 H CA 1.680 57.755 56.048 0.045 0.000 1.308 148 H CB -0.053 29.744 29.762 0.059 0.000 1.375 148 H HN 0.178 nan 8.280 nan 0.000 0.495 149 E N 0.011 120.158 120.200 -0.089 0.000 2.338 149 E HA -0.053 3.947 4.350 -0.584 0.000 0.197 149 E C 1.841 178.305 176.600 -0.226 0.000 1.007 149 E CA 0.922 57.194 56.400 -0.213 0.000 0.849 149 E CB -0.082 29.590 29.700 -0.046 0.000 0.774 149 E HN 0.444 nan 8.360 nan 0.000 0.506 150 S N -0.440 115.100 115.700 -0.266 0.000 2.593 150 S HA 0.217 4.336 4.470 -0.584 0.000 0.217 150 S C 1.235 175.765 174.600 -0.117 0.000 0.966 150 S CA 0.448 58.501 58.200 -0.246 0.000 0.914 150 S CB 0.490 63.485 63.200 -0.341 0.000 0.776 150 S HN 0.400 nan 8.310 nan 0.000 0.523 151 G N 1.534 110.295 108.800 -0.064 0.000 2.256 151 G HA2 -0.245 3.364 3.960 -0.584 0.000 0.272 151 G HA3 -0.245 3.364 3.960 -0.584 0.000 0.272 151 G C -0.253 174.671 174.900 0.041 0.000 1.076 151 G CA -0.081 45.019 45.100 -0.000 0.000 0.882 151 G HN 0.490 nan 8.290 nan 0.000 0.497 152 I N -0.486 120.137 120.570 0.089 0.000 2.689 152 I HA 0.618 4.437 4.170 -0.584 0.000 0.299 152 I C 0.196 176.419 176.117 0.176 0.000 1.059 152 I CA -1.279 60.093 61.300 0.120 0.000 1.055 152 I CB 2.150 40.227 38.000 0.127 0.000 1.243 152 I HN 0.033 nan 8.210 nan 0.000 0.425 153 I N 4.353 125.023 120.570 0.165 0.000 2.389 153 I HA 0.227 4.046 4.170 -0.584 0.000 0.288 153 I C 1.003 177.216 176.117 0.160 0.000 0.999 153 I CA -0.546 60.849 61.300 0.159 0.000 1.129 153 I CB 1.575 39.662 38.000 0.144 0.000 1.288 153 I HN 0.707 nan 8.210 nan 0.000 0.444 154 H N 6.751 125.850 119.070 0.049 0.000 2.326 154 H HA -0.028 4.181 4.556 -0.578 0.000 0.301 154 H C 1.536 176.811 175.328 -0.089 0.000 1.081 154 H CA 2.090 58.098 56.048 -0.066 0.000 1.334 154 H CB 0.430 30.046 29.762 -0.245 0.000 1.385 154 H HN 0.711 nan 8.280 nan 0.000 0.504 155 R N -0.380 120.183 120.500 0.105 0.000 3.653 155 R HA -0.189 3.801 4.340 -0.584 0.000 0.485 155 R C -0.691 175.621 176.300 0.021 0.000 0.840 155 R CA 1.374 57.463 56.100 -0.018 0.000 1.409 155 R CB -1.343 28.904 30.300 -0.088 0.000 2.089 155 R HN 0.455 nan 8.270 nan 0.000 0.482 156 D N 0.043 120.562 120.400 0.197 0.000 3.007 156 D HA 0.247 4.536 4.640 -0.584 0.000 0.363 156 D C -0.615 175.784 176.300 0.167 0.000 1.474 156 D CA -0.249 53.833 54.000 0.138 0.000 0.767 156 D CB 0.365 41.174 40.800 0.015 0.000 1.227 156 D HN 0.170 nan 8.370 nan 0.000 0.471 157 L N 1.840 123.072 121.223 0.015 0.000 2.455 157 L HA 0.262 4.251 4.340 -0.584 0.000 0.272 157 L C 0.555 177.312 176.870 -0.188 0.000 1.174 157 L CA 0.643 55.332 54.840 -0.250 0.000 0.869 157 L CB 0.371 42.281 42.059 -0.249 0.000 1.130 157 L HN 0.176 nan 8.230 nan 0.000 0.474 158 K N 2.139 122.360 120.400 -0.298 0.000 2.615 158 K HA 0.386 4.355 4.320 -0.584 0.000 0.291 158 K C -2.808 173.564 176.600 -0.380 0.000 1.017 158 K CA -1.546 54.408 56.287 -0.556 0.000 0.882 158 K CB 1.168 33.293 32.500 -0.626 0.000 1.522 158 K HN -0.073 nan 8.250 nan 0.000 0.412 159 P HA -0.201 nan 4.420 nan 0.000 0.217 159 P C 1.143 178.329 177.300 -0.190 0.000 1.148 159 P CA 2.171 65.168 63.100 -0.173 0.000 0.828 159 P CB -0.013 31.696 31.700 0.015 0.000 0.783 160 A N 0.345 123.063 122.820 -0.170 0.000 2.015 160 A HA -0.163 3.806 4.320 -0.584 0.000 0.219 160 A C 1.580 179.090 177.584 -0.124 0.000 1.163 160 A CA 1.800 53.758 52.037 -0.131 0.000 0.646 160 A CB -1.233 17.702 19.000 -0.109 0.000 0.806 160 A HN 0.351 nan 8.150 nan 0.000 0.448 161 N N -1.930 116.686 118.700 -0.139 0.000 2.234 161 N HA 0.141 4.531 4.740 -0.584 0.000 0.227 161 N C -0.579 174.849 175.510 -0.136 0.000 1.151 161 N CA -0.150 52.832 53.050 -0.113 0.000 0.865 161 N CB -0.707 37.729 38.487 -0.085 0.000 1.066 161 N HN 0.139 nan 8.380 nan 0.000 0.515 162 C N 1.908 121.120 119.300 -0.146 0.000 2.170 162 C HA 0.445 4.555 4.460 -0.584 0.000 0.339 162 C C 0.469 175.394 174.990 -0.108 0.000 1.056 162 C CA -1.269 57.675 59.018 -0.123 0.000 1.535 162 C CB -1.621 26.043 27.740 -0.125 0.000 1.785 162 C HN 0.420 nan 8.230 nan 0.000 0.440 163 L N 2.735 123.913 121.223 -0.075 0.000 2.464 163 L HA 0.490 4.480 4.340 -0.584 0.000 0.264 163 L C -0.029 176.802 176.870 -0.066 0.000 1.199 163 L CA -0.170 54.629 54.840 -0.069 0.000 0.818 163 L CB 0.399 42.432 42.059 -0.043 0.000 1.102 163 L HN 0.410 nan 8.230 nan 0.000 0.473 164 L N 1.975 123.156 121.223 -0.070 0.000 2.422 164 L HA 0.547 4.537 4.340 -0.584 0.000 0.264 164 L C -0.885 175.954 176.870 -0.051 0.000 0.984 164 L CA -0.230 54.572 54.840 -0.063 0.000 0.819 164 L CB 1.871 43.878 42.059 -0.088 0.000 1.330 164 L HN 0.483 nan 8.230 nan 0.000 0.410 165 N N 2.267 120.942 118.700 -0.041 0.000 2.362 165 N HA 0.414 4.803 4.740 -0.584 0.000 0.299 165 N C 0.527 176.021 175.510 -0.027 0.000 1.170 165 N CA 0.232 53.261 53.050 -0.034 0.000 0.825 165 N CB 1.771 40.236 38.487 -0.036 0.000 1.299 165 N HN 0.687 nan 8.380 nan 0.000 0.502 166 Q N 0.254 120.041 119.800 -0.022 0.000 2.297 166 Q HA -0.177 3.813 4.340 -0.584 0.000 0.208 166 Q C 0.934 176.932 176.000 -0.003 0.000 0.981 166 Q CA 2.157 57.950 55.803 -0.017 0.000 0.876 166 Q CB -0.856 27.876 28.738 -0.009 0.000 0.921 166 Q HN 0.766 nan 8.270 nan 0.000 0.446 167 D N -3.053 117.348 120.400 0.002 0.000 2.349 167 D HA 0.078 4.367 4.640 -0.584 0.000 0.224 167 D C 0.678 176.999 176.300 0.036 0.000 1.029 167 D CA 0.393 54.405 54.000 0.020 0.000 0.879 167 D CB -0.635 40.171 40.800 0.010 0.000 0.906 167 D HN 0.533 nan 8.370 nan 0.000 0.528 168 C N -0.080 119.234 119.300 0.024 0.000 5.277 168 C HA -0.164 3.945 4.460 -0.584 0.000 0.225 168 C C 0.759 175.776 174.990 0.044 0.000 1.237 168 C CA 0.304 59.348 59.018 0.044 0.000 1.297 168 C CB -2.689 25.111 27.740 0.101 0.000 1.947 168 C HN 0.662 nan 8.230 nan 0.000 0.642 169 S N 0.282 115.992 115.700 0.015 0.000 2.564 169 S HA 0.573 4.692 4.470 -0.584 0.000 0.278 169 S C -0.416 174.178 174.600 -0.009 0.000 1.333 169 S CA -0.293 57.905 58.200 -0.003 0.000 1.048 169 S CB 1.418 64.570 63.200 -0.080 0.000 0.900 169 S HN 0.619 nan 8.310 nan 0.000 0.505 170 V N 3.384 123.313 119.914 0.026 0.000 2.459 170 V HA 0.493 4.263 4.120 -0.584 0.000 0.295 170 V C -0.140 175.970 176.094 0.026 0.000 1.029 170 V CA -0.702 61.613 62.300 0.026 0.000 0.874 170 V CB 1.593 33.448 31.823 0.053 0.000 0.985 170 V HN 0.933 nan 8.190 nan 0.000 0.438 171 K N 5.015 125.415 120.400 -0.001 0.000 2.450 171 K HA 0.614 4.583 4.320 -0.584 0.000 0.257 171 K C -0.909 175.710 176.600 0.031 0.000 0.953 171 K CA -0.403 55.893 56.287 0.015 0.000 0.844 171 K CB 1.967 34.457 32.500 -0.016 0.000 1.103 171 K HN 0.538 nan 8.250 nan 0.000 0.429 172 I N 3.008 123.623 120.570 0.077 0.000 2.638 172 I HA 0.221 4.040 4.170 -0.584 0.000 0.286 172 I C 0.636 176.864 176.117 0.186 0.000 1.088 172 I CA -0.420 60.912 61.300 0.054 0.000 1.397 172 I CB 0.537 38.559 38.000 0.037 0.000 1.414 172 I HN 0.759 nan 8.210 nan 0.000 0.566 173 C N 1.663 121.028 119.300 0.109 0.000 3.321 173 C HA 0.617 4.727 4.460 -0.584 0.000 0.363 173 C C -0.179 174.907 174.990 0.159 0.000 1.705 173 C CA -0.697 58.457 59.018 0.227 0.000 1.298 173 C CB 1.248 29.059 27.740 0.120 0.000 2.086 173 C HN 0.919 nan 8.230 nan 0.000 0.438 174 D N -0.903 119.608 120.400 0.185 0.000 2.737 174 D HA -0.165 4.124 4.640 -0.584 0.000 0.243 174 D C -0.315 175.927 176.300 -0.095 0.000 1.109 174 D CA 0.557 54.593 54.000 0.060 0.000 0.702 174 D CB -1.509 39.303 40.800 0.019 0.000 1.068 174 D HN 0.599 nan 8.370 nan 0.000 0.432 175 F N -0.841 119.041 119.950 -0.113 0.000 2.731 175 F HA 0.303 4.477 4.527 -0.588 0.000 0.304 175 F C 2.396 178.052 175.800 -0.240 0.000 1.133 175 F CA 0.333 58.166 58.000 -0.278 0.000 1.380 175 F CB 0.339 39.279 39.000 -0.100 0.000 1.079 175 F HN 0.289 nan 8.300 nan 0.000 0.550 176 G N -0.009 108.742 108.800 -0.082 0.000 2.498 176 G HA2 -0.176 3.433 3.960 -0.584 0.000 0.219 176 G HA3 -0.176 3.433 3.960 -0.584 0.000 0.219 176 G C 1.457 176.279 174.900 -0.130 0.000 1.119 176 G CA 0.512 45.547 45.100 -0.109 0.000 0.766 176 G HN 0.405 nan 8.290 nan 0.000 0.552 177 L N 0.309 121.421 121.223 -0.186 0.000 2.640 177 L HA 0.357 4.347 4.340 -0.584 0.000 0.230 177 L C 1.680 178.482 176.870 -0.113 0.000 1.123 177 L CA -0.431 54.324 54.840 -0.142 0.000 0.900 177 L CB 0.003 41.975 42.059 -0.146 0.000 1.146 177 L HN 0.210 nan 8.230 nan 0.000 0.484 178 A N 0.915 123.663 122.820 -0.120 0.000 2.466 178 A HA 0.428 4.398 4.320 -0.584 0.000 0.238 178 A C 0.128 177.722 177.584 0.016 0.000 1.074 178 A CA 0.156 52.172 52.037 -0.035 0.000 0.774 178 A CB 0.317 19.369 19.000 0.086 0.000 1.015 178 A HN 0.191 nan 8.150 nan 0.000 0.498 179 R N 0.054 120.589 120.500 0.058 0.000 2.837 179 R HA 0.550 4.540 4.340 -0.584 0.000 0.271 179 R C -0.709 175.624 176.300 0.055 0.000 0.993 179 R CA -0.579 55.556 56.100 0.057 0.000 0.931 179 R CB 1.412 31.790 30.300 0.131 0.000 1.206 179 R HN 0.720 nan 8.270 nan 0.000 0.474 180 T N 1.663 116.224 114.554 0.012 0.000 2.909 180 T HA 0.462 4.462 4.350 -0.584 0.000 0.286 180 T C 0.606 175.325 174.700 0.031 0.000 1.002 180 T CA -0.418 61.686 62.100 0.006 0.000 1.074 180 T CB 0.572 69.412 68.868 -0.047 0.000 0.984 180 T HN 0.261 nan 8.240 nan 0.000 0.495 181 I N 4.645 125.240 120.570 0.041 0.000 2.396 181 I HA 0.226 4.045 4.170 -0.584 0.000 0.289 181 I C 0.413 176.542 176.117 0.020 0.000 1.056 181 I CA -0.526 60.802 61.300 0.047 0.000 1.365 181 I CB 0.408 38.455 38.000 0.079 0.000 1.407 181 I HN 0.691 nan 8.210 nan 0.000 0.509 215 S N 0.484 115.971 115.700 -0.357 0.000 2.521 215 S HA 0.855 4.974 4.470 -0.584 0.000 0.295 215 S C -1.115 173.152 174.600 -0.556 0.000 1.098 215 S CA -0.594 57.419 58.200 -0.312 0.000 0.999 215 S CB 1.181 64.304 63.200 -0.128 0.000 1.034 215 S HN 0.885 nan 8.310 nan 0.000 0.483 216 H N 0.408 119.425 119.070 -0.088 0.000 2.907 216 H HA 0.499 4.704 4.556 -0.584 0.000 0.361 216 H C -0.550 174.693 175.328 -0.141 0.000 1.194 216 H CA -0.740 55.203 56.048 -0.174 0.000 1.152 216 H CB 1.689 31.248 29.762 -0.338 0.000 1.867 216 H HN 0.661 nan 8.280 nan 0.000 0.561 217 V N 2.074 121.958 119.914 -0.050 0.000 2.479 217 V HA 0.156 3.926 4.120 -0.584 0.000 0.281 217 V C -0.583 175.399 176.094 -0.186 0.000 1.031 217 V CA -0.005 62.175 62.300 -0.200 0.000 1.038 217 V CB -0.076 31.560 31.823 -0.312 0.000 0.981 217 V HN 0.392 nan 8.190 nan 0.000 0.478 218 V N 6.155 125.943 119.914 -0.209 0.000 2.376 218 V HA 0.362 4.132 4.120 -0.584 0.000 0.287 218 V C 0.262 176.204 176.094 -0.254 0.000 1.015 218 V CA -0.351 61.856 62.300 -0.154 0.000 0.834 218 V CB 1.924 33.706 31.823 -0.069 0.000 1.001 218 V HN 0.990 nan 8.190 nan 0.000 0.428 219 T N 5.890 120.283 114.554 -0.268 0.000 2.728 219 T HA 0.326 4.325 4.350 -0.584 0.000 0.296 219 T C 0.957 175.537 174.700 -0.200 0.000 0.940 219 T CA -0.360 61.494 62.100 -0.409 0.000 1.013 219 T CB 0.625 69.259 68.868 -0.390 0.000 0.912 219 T HN 0.569 nan 8.240 nan 0.000 0.484 220 R N 1.799 122.172 120.500 -0.212 0.000 2.393 220 R HA 0.120 4.109 4.340 -0.584 0.000 0.244 220 R C 0.901 177.302 176.300 0.169 0.000 0.920 220 R CA -0.199 55.903 56.100 0.004 0.000 1.076 220 R CB 0.312 30.622 30.300 0.016 0.000 1.119 220 R HN 0.608 nan 8.270 nan 0.000 0.524 221 W N -0.505 120.811 121.300 0.027 0.000 2.595 221 W HA -0.011 4.300 4.660 -0.581 0.000 0.257 221 W C 0.542 176.846 176.519 -0.359 0.000 1.267 221 W CA 0.383 57.613 57.345 -0.191 0.000 1.300 221 W CB -0.278 28.966 29.460 -0.359 0.000 1.120 221 W HN 0.139 nan 8.180 nan 0.000 0.618 222 Y N -0.585 119.932 120.300 0.361 0.000 2.584 222 Y HA 0.297 4.497 4.550 -0.584 0.000 0.254 222 Y C 0.885 176.954 175.900 0.282 0.000 1.177 222 Y CA -0.593 57.711 58.100 0.340 0.000 1.216 222 Y CB -0.189 38.417 38.460 0.243 0.000 1.172 222 Y HN -0.393 nan 8.280 nan 0.000 0.529 223 R N 1.412 122.041 120.500 0.214 0.000 2.308 223 R HA 0.552 4.542 4.340 -0.584 0.000 0.305 223 R C 0.325 176.415 176.300 -0.351 0.000 1.053 223 R CA -0.397 55.692 56.100 -0.018 0.000 0.957 223 R CB 0.900 31.159 30.300 -0.069 0.000 1.022 223 R HN 0.183 nan 8.270 nan 0.000 0.461 224 A N 5.212 127.698 122.820 -0.556 0.000 2.466 224 A HA 0.132 4.102 4.320 -0.584 0.000 0.238 224 A C -1.484 175.538 177.584 -0.937 0.000 1.074 224 A CA -1.090 50.261 52.037 -1.143 0.000 0.774 224 A CB 0.009 18.616 19.000 -0.655 0.000 1.015 224 A HN 0.509 nan 8.150 nan 0.000 0.498 225 P HA -0.180 nan 4.420 nan 0.000 0.216 225 P C 1.354 178.327 177.300 -0.544 0.000 1.153 225 P CA 1.555 64.171 63.100 -0.808 0.000 0.848 225 P CB -0.034 31.044 31.700 -1.036 0.000 0.787 226 E N 0.161 120.039 120.200 -0.538 0.000 2.130 226 E HA -0.214 3.785 4.350 -0.584 0.000 0.196 226 E C 1.932 178.426 176.600 -0.176 0.000 0.998 226 E CA 1.285 57.515 56.400 -0.284 0.000 0.806 226 E CB -1.426 28.160 29.700 -0.190 0.000 0.738 226 E HN 0.189 nan 8.360 nan 0.000 0.459 227 L N 1.064 122.131 121.223 -0.261 0.000 2.023 227 L HA -0.090 3.899 4.340 -0.584 0.000 0.205 227 L C 2.479 179.258 176.870 -0.152 0.000 1.073 227 L CA 1.295 56.005 54.840 -0.217 0.000 0.745 227 L CB -0.610 41.254 42.059 -0.325 0.000 0.900 227 L HN -0.000 nan 8.230 nan 0.000 0.435 228 I N 0.055 120.504 120.570 -0.201 0.000 2.143 228 I HA -0.344 3.475 4.170 -0.584 0.000 0.245 228 I C 2.488 178.563 176.117 -0.070 0.000 1.068 228 I CA 1.725 62.943 61.300 -0.137 0.000 1.326 228 I CB -1.269 36.617 38.000 -0.190 0.000 1.028 228 I HN 0.314 nan 8.210 nan 0.000 0.412 229 L N -0.323 120.854 121.223 -0.075 0.000 2.610 229 L HA 0.011 4.001 4.340 -0.584 0.000 0.232 229 L C 0.901 177.775 176.870 0.006 0.000 1.149 229 L CA -0.022 54.819 54.840 0.001 0.000 0.872 229 L CB -0.071 42.007 42.059 0.030 0.000 0.992 229 L HN 0.228 nan 8.230 nan 0.000 0.447 230 L N -0.429 120.795 121.223 0.002 0.000 3.717 230 L HA -0.238 3.751 4.340 -0.584 0.000 0.411 230 L C 0.115 177.018 176.870 0.056 0.000 1.233 230 L CA -0.014 54.849 54.840 0.038 0.000 0.917 230 L CB -1.437 40.634 42.059 0.020 0.000 1.902 230 L HN 0.353 nan 8.230 nan 0.000 0.894 231 Q N 0.083 119.925 119.800 0.069 0.000 2.394 231 Q HA 0.265 4.254 4.340 -0.584 0.000 0.248 231 Q C 1.659 177.679 176.000 0.034 0.000 0.992 231 Q CA 0.811 56.646 55.803 0.053 0.000 0.888 231 Q CB 0.548 29.312 28.738 0.044 0.000 1.257 231 Q HN 0.455 nan 8.270 nan 0.000 0.462 232 E N 2.114 122.301 120.200 -0.021 0.000 2.035 232 E HA -0.223 3.776 4.350 -0.584 0.000 0.204 232 E C 0.961 177.430 176.600 -0.217 0.000 1.025 232 E CA 1.968 58.320 56.400 -0.080 0.000 0.835 232 E CB -0.989 28.674 29.700 -0.062 0.000 0.764 232 E HN 0.829 nan 8.360 nan 0.000 0.457 233 N N -1.041 117.534 118.700 -0.208 0.000 2.432 233 N HA 0.706 5.095 4.740 -0.584 0.000 0.292 233 N C -0.373 174.981 175.510 -0.261 0.000 1.193 233 N CA -0.184 52.664 53.050 -0.336 0.000 0.878 233 N CB 1.191 39.579 38.487 -0.165 0.000 1.252 233 N HN 0.905 nan 8.380 nan 0.000 0.520 234 Y N -2.803 117.487 120.300 -0.017 0.000 2.662 234 Y HA 0.667 4.864 4.550 -0.588 0.000 0.334 234 Y C 0.252 176.143 175.900 -0.015 0.000 1.185 234 Y CA -0.956 57.128 58.100 -0.027 0.000 1.074 234 Y CB 0.289 38.723 38.460 -0.044 0.000 1.330 234 Y HN 0.842 nan 8.280 nan 0.000 0.458 235 T N -2.501 112.176 114.554 0.205 0.000 2.864 235 T HA 0.350 4.349 4.350 -0.584 0.000 0.276 235 T C 0.170 174.917 174.700 0.079 0.000 1.006 235 T CA -0.449 61.717 62.100 0.110 0.000 0.970 235 T CB 0.757 69.652 68.868 0.046 0.000 1.420 235 T HN 0.600 nan 8.240 nan 0.000 0.601 236 N N 0.742 119.431 118.700 -0.020 0.000 2.573 236 N HA -0.023 4.366 4.740 -0.584 0.000 0.187 236 N C 1.925 177.417 175.510 -0.029 0.000 1.107 236 N CA 0.926 53.941 53.050 -0.057 0.000 0.918 236 N CB -0.333 38.014 38.487 -0.234 0.000 0.966 236 N HN 0.687 nan 8.380 nan 0.000 0.448 237 S N 0.157 115.853 115.700 -0.008 0.000 2.440 237 S HA -0.105 4.015 4.470 -0.584 0.000 0.238 237 S C 1.810 176.446 174.600 0.061 0.000 1.010 237 S CA 0.513 58.731 58.200 0.030 0.000 0.972 237 S CB -0.451 62.772 63.200 0.039 0.000 0.774 237 S HN 0.315 nan 8.310 nan 0.000 0.501 238 I N 2.132 122.712 120.570 0.017 0.000 2.264 238 I HA -0.203 3.616 4.170 -0.584 0.000 0.248 238 I C 1.770 177.921 176.117 0.057 0.000 1.111 238 I CA 1.709 62.997 61.300 -0.019 0.000 1.382 238 I CB -0.322 37.582 38.000 -0.160 0.000 1.060 238 I HN 0.265 nan 8.210 nan 0.000 0.418 239 D N 0.359 120.788 120.400 0.048 0.000 2.194 239 D HA -0.078 4.211 4.640 -0.584 0.000 0.204 239 D C 2.199 178.545 176.300 0.076 0.000 0.964 239 D CA 0.810 54.843 54.000 0.055 0.000 0.846 239 D CB 0.037 40.854 40.800 0.028 0.000 0.962 239 D HN 0.222 nan 8.370 nan 0.000 0.490 240 I N 0.494 121.113 120.570 0.083 0.000 2.252 240 I HA -0.211 3.609 4.170 -0.584 0.000 0.245 240 I C 2.342 178.545 176.117 0.142 0.000 1.102 240 I CA 0.738 62.090 61.300 0.088 0.000 1.385 240 I CB -0.844 37.201 38.000 0.076 0.000 1.064 240 I HN 0.269 nan 8.210 nan 0.000 0.414 241 W N 2.249 123.558 121.300 0.015 0.000 2.333 241 W HA -0.252 4.057 4.660 -0.585 0.000 0.316 241 W C 2.567 179.141 176.519 0.090 0.000 1.215 241 W CA 2.008 59.372 57.345 0.032 0.000 1.278 241 W CB -0.436 29.006 29.460 -0.030 0.000 1.154 241 W HN 0.100 nan 8.180 nan 0.000 0.486 242 S N 0.521 116.436 115.700 0.357 0.000 2.383 242 S HA -0.211 3.908 4.470 -0.584 0.000 0.229 242 S C 1.619 176.330 174.600 0.185 0.000 1.030 242 S CA 2.291 60.676 58.200 0.309 0.000 1.002 242 S CB -0.835 62.500 63.200 0.225 0.000 0.829 242 S HN 0.305 nan 8.310 nan 0.000 0.467 243 T N 1.488 116.104 114.554 0.104 0.000 2.788 243 T HA -0.035 3.965 4.350 -0.584 0.000 0.268 243 T C 2.070 176.827 174.700 0.095 0.000 1.044 243 T CA 1.238 63.380 62.100 0.071 0.000 1.139 243 T CB -0.757 68.127 68.868 0.028 0.000 0.867 243 T HN 0.556 nan 8.240 nan 0.000 0.454 244 G N 0.623 109.439 108.800 0.027 0.000 2.421 244 G HA2 -0.224 3.386 3.960 -0.584 0.000 0.216 244 G HA3 -0.224 3.386 3.960 -0.584 0.000 0.216 244 G C 1.886 176.779 174.900 -0.011 0.000 1.171 244 G CA 1.016 46.107 45.100 -0.015 0.000 0.775 244 G HN 0.553 nan 8.290 nan 0.000 0.543 245 C N 0.534 119.837 119.300 0.004 0.000 2.398 245 C HA -0.045 4.064 4.460 -0.584 0.000 0.276 245 C C 2.831 177.947 174.990 0.211 0.000 1.222 245 C CA 0.626 59.723 59.018 0.133 0.000 1.746 245 C CB -1.077 26.868 27.740 0.341 0.000 2.039 245 C HN 0.470 nan 8.230 nan 0.000 0.470 246 I N -0.120 120.620 120.570 0.283 0.000 2.315 246 I HA -0.179 3.640 4.170 -0.584 0.000 0.248 246 I C 2.469 178.729 176.117 0.238 0.000 1.117 246 I CA 1.325 62.799 61.300 0.290 0.000 1.404 246 I CB -0.533 37.600 38.000 0.222 0.000 1.071 246 I HN 0.247 nan 8.210 nan 0.000 0.419 247 F N 2.240 122.183 119.950 -0.012 0.000 2.102 247 F HA -0.187 3.990 4.527 -0.585 0.000 0.298 247 F C 2.502 178.164 175.800 -0.230 0.000 1.105 247 F CA 1.206 59.151 58.000 -0.091 0.000 1.239 247 F CB -0.916 38.014 39.000 -0.118 0.000 0.991 247 F HN 0.033 nan 8.300 nan 0.000 0.474 248 A N 0.162 122.835 122.820 -0.245 0.000 1.917 248 A HA -0.246 3.723 4.320 -0.584 0.000 0.219 248 A C 2.172 179.546 177.584 -0.350 0.000 1.182 248 A CA 2.011 53.769 52.037 -0.465 0.000 0.633 248 A CB -0.944 17.884 19.000 -0.287 0.000 0.819 248 A HN 0.564 nan 8.150 nan 0.000 0.448 249 E N -0.678 119.357 120.200 -0.275 0.000 2.274 249 E HA -0.013 3.987 4.350 -0.584 0.000 0.194 249 E C 1.843 178.027 176.600 -0.694 0.000 0.996 249 E CA 0.451 56.505 56.400 -0.577 0.000 0.840 249 E CB -0.147 29.084 29.700 -0.782 0.000 0.772 249 E HN 0.638 nan 8.360 nan 0.000 0.491 250 L N 0.511 121.612 121.223 -0.205 0.000 2.072 250 L HA -0.134 3.856 4.340 -0.584 0.000 0.205 250 L C 2.307 179.198 176.870 0.036 0.000 1.079 250 L CA 0.681 55.572 54.840 0.085 0.000 0.752 250 L CB -0.174 42.058 42.059 0.288 0.000 0.906 250 L HN 0.184 nan 8.230 nan 0.000 0.436 251 L N -0.194 120.956 121.223 -0.122 0.000 2.127 251 L HA -0.232 3.757 4.340 -0.584 0.000 0.211 251 L C 2.090 178.959 176.870 -0.003 0.000 1.089 251 L CA 0.910 55.619 54.840 -0.220 0.000 0.757 251 L CB -0.688 40.756 42.059 -1.025 0.000 0.899 251 L HN 0.383 nan 8.230 nan 0.000 0.434 252 N N -0.343 118.319 118.700 -0.063 0.000 2.348 252 N HA -0.155 4.234 4.740 -0.584 0.000 0.185 252 N C 1.593 177.157 175.510 0.090 0.000 1.019 252 N CA 1.092 54.157 53.050 0.026 0.000 0.880 252 N CB -0.109 38.298 38.487 -0.134 0.000 0.965 252 N HN 0.274 nan 8.380 nan 0.000 0.437 253 M N -0.361 119.303 119.600 0.107 0.000 2.595 253 M HA 0.129 4.259 4.480 -0.584 0.000 0.248 253 M C 0.231 176.709 176.300 0.297 0.000 1.119 253 M CA 0.371 55.776 55.300 0.175 0.000 1.079 253 M CB -0.465 32.247 32.600 0.186 0.000 1.472 253 M HN 0.093 nan 8.290 nan 0.000 0.501 254 M N 0.290 120.057 119.600 0.278 0.000 2.185 254 M HA 0.083 4.212 4.480 -0.584 0.000 0.357 254 M C 1.413 177.802 176.300 0.148 0.000 1.260 254 M CA 0.060 55.482 55.300 0.202 0.000 1.124 254 M CB 1.068 33.722 32.600 0.092 0.000 1.600 254 M HN 0.020 nan 8.290 nan 0.000 0.467 255 K N 1.427 121.824 120.400 -0.005 0.000 2.089 255 K HA -0.192 3.777 4.320 -0.584 0.000 0.210 255 K C 1.895 178.387 176.600 -0.180 0.000 1.048 255 K CA 2.328 58.414 56.287 -0.336 0.000 0.926 255 K CB 0.076 32.141 32.500 -0.724 0.000 0.714 255 K HN 0.842 nan 8.250 nan 0.000 0.448 256 S N -1.179 114.401 115.700 -0.201 0.000 2.453 256 S HA -0.109 4.010 4.470 -0.584 0.000 0.231 256 S C 1.495 176.005 174.600 -0.150 0.000 1.005 256 S CA 0.931 59.009 58.200 -0.204 0.000 0.949 256 S CB -0.401 62.648 63.200 -0.251 0.000 0.774 256 S HN 0.479 nan 8.310 nan 0.000 0.510 257 H N 0.169 119.254 119.070 0.024 0.000 2.418 257 H HA 0.460 4.666 4.556 -0.584 0.000 0.300 257 H C -0.213 175.109 175.328 -0.010 0.000 1.041 257 H CA 0.427 56.491 56.048 0.026 0.000 1.364 257 H CB 0.312 30.146 29.762 0.120 0.000 1.439 257 H HN 0.298 nan 8.280 nan 0.000 0.540 258 I N 1.705 122.362 120.570 0.146 0.000 2.497 258 I HA 0.038 3.857 4.170 -0.584 0.000 0.284 258 I C -0.004 176.199 176.117 0.144 0.000 1.060 258 I CA -0.494 60.854 61.300 0.079 0.000 1.071 258 I CB 1.823 39.840 38.000 0.029 0.000 1.216 258 I HN 0.232 nan 8.210 nan 0.000 0.442 259 N N 3.130 121.880 118.700 0.082 0.000 2.409 259 N HA -0.024 4.365 4.740 -0.584 0.000 0.179 259 N C 0.362 176.014 175.510 0.237 0.000 1.032 259 N CA 0.590 53.697 53.050 0.096 0.000 0.898 259 N CB 0.057 38.551 38.487 0.011 0.000 0.971 259 N HN 0.402 nan 8.380 nan 0.000 0.441 260 N N -0.028 118.764 118.700 0.154 0.000 2.483 260 N HA 0.347 4.736 4.740 -0.584 0.000 0.267 260 N C -2.192 173.338 175.510 0.033 0.000 0.998 260 N CA -2.315 50.802 53.050 0.112 0.000 0.918 260 N CB 1.805 40.324 38.487 0.052 0.000 1.215 260 N HN -0.186 nan 8.380 nan 0.000 0.500 261 P HA -0.165 nan 4.420 nan 0.000 0.217 261 P C 1.152 178.418 177.300 -0.058 0.000 1.148 261 P CA 1.622 64.655 63.100 -0.112 0.000 0.828 261 P CB 0.072 31.646 31.700 -0.209 0.000 0.783 262 T N -3.905 110.637 114.554 -0.021 0.000 2.822 262 T HA -0.200 3.799 4.350 -0.584 0.000 0.270 262 T C 1.121 175.831 174.700 0.017 0.000 1.064 262 T CA 1.573 63.685 62.100 0.020 0.000 1.131 262 T CB -1.259 67.633 68.868 0.041 0.000 0.858 262 T HN 0.260 nan 8.240 nan 0.000 0.483 263 N N 0.404 119.038 118.700 -0.111 0.000 2.328 263 N HA 0.235 4.625 4.740 -0.584 0.000 0.247 263 N C -0.570 174.378 175.510 -0.936 0.000 1.165 263 N CA -0.506 52.315 53.050 -0.382 0.000 0.873 263 N CB 0.538 38.877 38.487 -0.246 0.000 1.125 263 N HN 0.296 nan 8.380 nan 0.000 0.513 264 R N 0.842 121.042 120.500 -0.499 0.000 2.298 264 R HA 0.314 4.304 4.340 -0.584 0.000 0.310 264 R C -0.988 175.163 176.300 -0.248 0.000 1.068 264 R CA 0.116 55.965 56.100 -0.418 0.000 0.957 264 R CB 0.448 30.651 30.300 -0.161 0.000 1.003 264 R HN -0.011 nan 8.270 nan 0.000 0.454 265 F N 2.401 122.298 119.950 -0.088 0.000 2.588 265 F HA 0.451 4.627 4.527 -0.585 0.000 0.314 265 F C -2.012 173.690 175.800 -0.164 0.000 1.069 265 F CA -3.506 54.424 58.000 -0.117 0.000 0.931 265 F CB 0.843 39.753 39.000 -0.149 0.000 1.260 265 F HN 0.330 nan 8.300 nan 0.000 0.465 266 P HA 0.073 nan 4.420 nan 0.000 0.270 266 P C 0.738 177.889 177.300 -0.249 0.000 1.223 266 P CA -0.255 62.779 63.100 -0.110 0.000 0.785 266 P CB 0.839 32.434 31.700 -0.175 0.000 0.923 267 L N 1.226 122.229 121.223 -0.368 0.000 2.179 267 L HA 0.139 4.129 4.340 -0.584 0.000 0.208 267 L C 0.569 176.971 176.870 -0.779 0.000 1.096 267 L CA 1.695 56.149 54.840 -0.643 0.000 0.779 267 L CB -0.591 40.890 42.059 -0.964 0.000 0.922 267 L HN 0.228 nan 8.230 nan 0.000 0.443 268 F N 0.736 120.526 119.950 -0.266 0.000 2.597 268 F HA 0.405 4.581 4.527 -0.584 0.000 0.336 268 F C -2.038 173.456 175.800 -0.509 0.000 1.432 268 F CA -2.180 55.663 58.000 -0.262 0.000 1.120 268 F CB 0.039 38.971 39.000 -0.113 0.000 1.253 268 F HN 0.018 nan 8.300 nan 0.000 0.546 269 P HA 0.187 nan 4.420 nan 0.000 0.220 269 P C 0.907 177.867 177.300 -0.566 0.000 1.806 269 P CA 0.312 62.615 63.100 -1.328 0.000 0.976 269 P CB 0.625 31.582 31.700 -1.239 0.000 1.952 270 G N 1.538 110.220 108.800 -0.196 0.000 2.497 270 G HA2 -0.050 3.559 3.960 -0.584 0.000 0.210 270 G HA3 -0.050 3.559 3.960 -0.584 0.000 0.210 270 G C 0.611 175.607 174.900 0.160 0.000 1.177 270 G CA 0.210 45.318 45.100 0.014 0.000 0.822 270 G HN 0.510 nan 8.290 nan 0.000 0.550 271 S N -0.024 115.858 115.700 0.304 0.000 2.579 271 S HA 0.417 4.536 4.470 -0.584 0.000 0.275 271 S C 0.192 174.997 174.600 0.342 0.000 1.345 271 S CA -0.006 58.362 58.200 0.280 0.000 1.031 271 S CB 1.456 64.792 63.200 0.227 0.000 0.892 271 S HN 0.225 nan 8.310 nan 0.000 0.529 272 S N 0.750 116.569 115.700 0.199 0.000 2.499 272 S HA 0.264 4.383 4.470 -0.584 0.000 0.279 272 S C 0.768 175.388 174.600 0.033 0.000 1.219 272 S CA -0.951 57.354 58.200 0.174 0.000 1.062 272 S CB -0.143 63.161 63.200 0.175 0.000 0.978 272 S HN 0.803 nan 8.310 nan 0.000 0.489 273 C N 4.677 123.899 119.300 -0.130 0.000 2.562 273 C HA 0.329 4.438 4.460 -0.584 0.000 0.266 273 C C 0.188 174.880 174.990 -0.496 0.000 1.382 273 C CA -0.487 58.272 59.018 -0.431 0.000 1.742 273 C CB -1.832 25.476 27.740 -0.721 0.000 1.812 273 C HN 0.737 nan 8.230 nan 0.000 0.559 274 F N 1.368 121.309 119.950 -0.016 0.000 2.422 274 F HA 0.493 4.669 4.527 -0.584 0.000 0.333 274 F C -1.280 174.516 175.800 -0.008 0.000 1.095 274 F CA -2.430 55.560 58.000 -0.016 0.000 1.038 274 F CB -0.566 38.429 39.000 -0.007 0.000 1.156 274 F HN -0.109 nan 8.300 nan 0.000 0.483 287 E N 1.277 121.489 120.200 0.021 0.000 2.014 287 E HA 0.143 4.143 4.350 -0.584 0.000 0.190 287 E C 2.463 179.118 176.600 0.092 0.000 0.980 287 E CA 2.910 59.329 56.400 0.032 0.000 0.807 287 E CB -1.139 28.574 29.700 0.021 0.000 0.770 287 E HN 1.172 nan 8.360 nan 0.000 0.451 288 K N 0.976 121.425 120.400 0.082 0.000 2.031 288 K HA -0.051 3.918 4.320 -0.584 0.000 0.205 288 K C 2.677 179.341 176.600 0.107 0.000 1.049 288 K CA 2.090 58.437 56.287 0.099 0.000 0.939 288 K CB -1.138 31.408 32.500 0.075 0.000 0.717 288 K HN 0.670 nan 8.250 nan 0.000 0.438 289 S N 1.460 117.213 115.700 0.088 0.000 2.359 289 S HA -0.242 3.878 4.470 -0.584 0.000 0.224 289 S C 1.926 176.584 174.600 0.097 0.000 1.035 289 S CA 1.697 59.950 58.200 0.089 0.000 1.018 289 S CB -0.475 62.765 63.200 0.066 0.000 0.876 289 S HN 0.606 nan 8.310 nan 0.000 0.448 290 N N 0.893 119.650 118.700 0.095 0.000 2.331 290 N HA 0.034 4.424 4.740 -0.584 0.000 0.180 290 N C 1.987 177.598 175.510 0.169 0.000 1.019 290 N CA 0.786 53.895 53.050 0.098 0.000 0.881 290 N CB -0.693 37.841 38.487 0.079 0.000 0.972 290 N HN 0.393 nan 8.380 nan 0.000 0.435 291 R N 0.794 121.443 120.500 0.249 0.000 2.075 291 R HA -0.038 3.951 4.340 -0.584 0.000 0.232 291 R C 1.132 177.584 176.300 0.253 0.000 1.126 291 R CA 1.329 57.649 56.100 0.366 0.000 0.963 291 R CB -0.789 29.714 30.300 0.340 0.000 0.858 291 R HN 0.344 nan 8.270 nan 0.000 0.435 292 D N -0.404 120.095 120.400 0.165 0.000 2.144 292 D HA -0.113 4.177 4.640 -0.584 0.000 0.200 292 D C 2.032 178.373 176.300 0.069 0.000 0.978 292 D CA 1.279 55.352 54.000 0.121 0.000 0.833 292 D CB -0.390 40.476 40.800 0.110 0.000 0.961 292 D HN 0.215 nan 8.370 nan 0.000 0.470 293 Q N 0.056 119.887 119.800 0.052 0.000 2.079 293 Q HA -0.038 3.952 4.340 -0.584 0.000 0.200 293 Q C 1.894 177.802 176.000 -0.155 0.000 0.974 293 Q CA 0.715 56.517 55.803 -0.001 0.000 0.840 293 Q CB -0.412 28.341 28.738 0.024 0.000 0.898 293 Q HN 0.172 nan 8.270 nan 0.000 0.430 294 L N 0.517 121.611 121.223 -0.215 0.000 2.093 294 L HA -0.087 3.903 4.340 -0.584 0.000 0.208 294 L C 1.873 178.307 176.870 -0.727 0.000 1.085 294 L CA 1.562 56.047 54.840 -0.591 0.000 0.755 294 L CB -0.941 40.785 42.059 -0.555 0.000 0.904 294 L HN 0.275 nan 8.230 nan 0.000 0.435 295 N N -0.057 118.506 118.700 -0.227 0.000 2.018 295 N HA -0.268 4.121 4.740 -0.584 0.000 0.196 295 N C 1.952 177.443 175.510 -0.032 0.000 1.043 295 N CA 2.059 55.112 53.050 0.005 0.000 0.856 295 N CB -0.354 38.245 38.487 0.187 0.000 1.042 295 N HN 0.420 nan 8.380 nan 0.000 0.423 296 I N -0.012 120.548 120.570 -0.018 0.000 2.361 296 I HA -0.166 3.653 4.170 -0.584 0.000 0.251 296 I C 1.736 177.929 176.117 0.126 0.000 1.133 296 I CA 0.761 62.095 61.300 0.058 0.000 1.413 296 I CB -0.006 38.035 38.000 0.067 0.000 1.073 296 I HN 0.225 nan 8.210 nan 0.000 0.424 297 I N -0.046 120.490 120.570 -0.056 0.000 2.179 297 I HA -0.313 3.506 4.170 -0.584 0.000 0.242 297 I C 2.095 178.276 176.117 0.106 0.000 1.088 297 I CA 1.331 62.590 61.300 -0.068 0.000 1.357 297 I CB -0.428 37.310 38.000 -0.437 0.000 1.051 297 I HN 0.123 nan 8.210 nan 0.000 0.409 298 F N 1.169 121.135 119.950 0.026 0.000 2.134 298 F HA -0.175 4.002 4.527 -0.584 0.000 0.299 298 F C 2.318 178.146 175.800 0.046 0.000 1.097 298 F CA 0.939 58.941 58.000 0.003 0.000 1.264 298 F CB -1.563 37.374 39.000 -0.104 0.000 1.001 298 F HN 0.120 nan 8.300 nan 0.000 0.479 299 N N 0.239 119.075 118.700 0.227 0.000 2.258 299 N HA -0.144 4.245 4.740 -0.584 0.000 0.187 299 N C 1.967 177.552 175.510 0.126 0.000 1.012 299 N CA 1.200 54.337 53.050 0.146 0.000 0.870 299 N CB -0.499 38.049 38.487 0.101 0.000 0.977 299 N HN 0.158 nan 8.380 nan 0.000 0.434 300 V N 0.689 120.712 119.914 0.182 0.000 2.436 300 V HA 0.029 3.799 4.120 -0.584 0.000 0.240 300 V C 1.935 178.124 176.094 0.160 0.000 1.040 300 V CA 1.002 63.391 62.300 0.148 0.000 1.052 300 V CB -0.217 31.721 31.823 0.192 0.000 0.707 300 V HN 0.306 nan 8.190 nan 0.000 0.469 301 I N -1.489 119.232 120.570 0.251 0.000 3.783 301 I HA 0.636 4.456 4.170 -0.584 0.000 0.310 301 I C 0.887 177.107 176.117 0.172 0.000 1.274 301 I CA 0.687 62.118 61.300 0.218 0.000 1.294 301 I CB 0.128 38.309 38.000 0.302 0.000 1.051 301 I HN 0.335 nan 8.210 nan 0.000 0.435 302 G N 1.208 110.116 108.800 0.180 0.000 2.697 302 G HA2 -0.154 3.455 3.960 -0.584 0.000 0.686 302 G HA3 -0.154 3.455 3.960 -0.584 0.000 0.686 302 G C -0.268 174.620 174.900 -0.020 0.000 1.179 302 G CA -0.448 44.698 45.100 0.077 0.000 0.765 302 G HN 0.203 nan 8.290 nan 0.000 0.649 303 T N 3.970 118.388 114.554 -0.225 0.000 2.903 303 T HA 0.338 4.337 4.350 -0.584 0.000 0.299 303 T C -1.177 173.246 174.700 -0.461 0.000 1.041 303 T CA 1.088 62.842 62.100 -0.578 0.000 1.138 303 T CB 0.410 69.043 68.868 -0.392 0.000 1.040 303 T HN 0.655 nan 8.240 nan 0.000 0.524 304 P HA 0.385 nan 4.420 nan 0.000 0.279 304 P C -2.555 174.552 177.300 -0.323 0.000 1.252 304 P CA -1.731 61.057 63.100 -0.520 0.000 0.811 304 P CB 0.094 31.185 31.700 -1.015 0.000 1.035 305 P HA 0.210 nan 4.420 nan 0.000 0.278 305 P C 0.807 178.049 177.300 -0.097 0.000 1.266 305 P CA -0.203 62.828 63.100 -0.116 0.000 0.807 305 P CB 1.047 32.712 31.700 -0.059 0.000 1.094 306 E N 0.447 120.609 120.200 -0.063 0.000 2.118 306 E HA -0.225 3.775 4.350 -0.584 0.000 0.195 306 E C 1.611 178.205 176.600 -0.009 0.000 0.992 306 E CA 1.322 57.699 56.400 -0.038 0.000 0.804 306 E CB -0.201 29.484 29.700 -0.025 0.000 0.741 306 E HN 0.647 nan 8.360 nan 0.000 0.458 307 E N 0.697 120.898 120.200 0.001 0.000 2.153 307 E HA -0.198 3.802 4.350 -0.584 0.000 0.194 307 E C 0.970 177.602 176.600 0.052 0.000 0.988 307 E CA 1.152 57.568 56.400 0.026 0.000 0.811 307 E CB 0.130 29.848 29.700 0.030 0.000 0.746 307 E HN 0.086 nan 8.360 nan 0.000 0.466 308 D N -0.132 120.301 120.400 0.055 0.000 2.312 308 D HA -0.081 4.208 4.640 -0.584 0.000 0.211 308 D C 1.225 177.629 176.300 0.174 0.000 0.964 308 D CA 0.441 54.525 54.000 0.140 0.000 0.877 308 D CB 0.181 41.071 40.800 0.150 0.000 0.924 308 D HN 0.203 nan 8.370 nan 0.000 0.515 309 L N 0.350 121.624 121.223 0.084 0.000 2.567 309 L HA 0.086 4.075 4.340 -0.584 0.000 0.225 309 L C 1.885 178.803 176.870 0.081 0.000 1.119 309 L CA 0.563 55.459 54.840 0.093 0.000 0.871 309 L CB -0.096 41.978 42.059 0.025 0.000 1.036 309 L HN -0.179 nan 8.230 nan 0.000 0.459 310 K N -1.001 119.440 120.400 0.067 0.000 2.211 310 K HA -0.030 3.940 4.320 -0.584 0.000 0.203 310 K C 2.149 178.782 176.600 0.056 0.000 1.050 310 K CA 0.835 57.153 56.287 0.052 0.000 0.945 310 K CB -0.805 31.720 32.500 0.042 0.000 0.732 310 K HN 0.295 nan 8.250 nan 0.000 0.451 311 C N 1.360 120.703 119.300 0.071 0.000 2.429 311 C HA -0.012 4.098 4.460 -0.584 0.000 0.277 311 C C 1.660 176.684 174.990 0.057 0.000 1.262 311 C CA -0.255 58.800 59.018 0.061 0.000 1.733 311 C CB -0.495 27.285 27.740 0.067 0.000 2.010 311 C HN 0.311 nan 8.230 nan 0.000 0.483 312 I N 1.954 122.570 120.570 0.077 0.000 2.815 312 I HA -0.017 3.802 4.170 -0.584 0.000 0.291 312 I C 1.384 177.534 176.117 0.055 0.000 1.209 312 I CA 0.597 61.943 61.300 0.075 0.000 1.431 312 I CB 0.691 38.757 38.000 0.109 0.000 1.351 312 I HN 0.427 nan 8.210 nan 0.000 0.585 313 T N 2.412 116.993 114.554 0.045 0.000 3.004 313 T HA -0.004 3.995 4.350 -0.584 0.000 0.243 313 T C 0.690 175.410 174.700 0.034 0.000 1.020 313 T CA 0.042 62.161 62.100 0.032 0.000 1.145 313 T CB -0.009 68.871 68.868 0.020 0.000 0.876 313 T HN 0.352 nan 8.240 nan 0.000 0.449 314 K N 2.862 123.286 120.400 0.040 0.000 2.258 314 K HA 0.296 4.266 4.320 -0.584 0.000 0.284 314 K C 1.143 177.774 176.600 0.052 0.000 1.051 314 K CA -0.498 55.812 56.287 0.039 0.000 0.923 314 K CB 1.312 33.833 32.500 0.035 0.000 1.046 314 K HN 0.262 nan 8.250 nan 0.000 0.474 315 Q N 2.345 122.171 119.800 0.044 0.000 2.045 315 Q HA -0.257 3.733 4.340 -0.584 0.000 0.206 315 Q C 1.902 177.941 176.000 0.066 0.000 0.991 315 Q CA 2.417 58.249 55.803 0.049 0.000 0.851 315 Q CB 0.019 28.779 28.738 0.036 0.000 0.911 315 Q HN 0.851 nan 8.270 nan 0.000 0.418 316 E N -0.405 119.831 120.200 0.060 0.000 2.160 316 E HA -0.133 3.867 4.350 -0.584 0.000 0.195 316 E C 2.103 178.776 176.600 0.123 0.000 0.991 316 E CA 1.467 57.910 56.400 0.073 0.000 0.810 316 E CB -0.654 29.070 29.700 0.040 0.000 0.742 316 E HN 0.221 nan 8.360 nan 0.000 0.466 317 V N 1.944 121.931 119.914 0.121 0.000 2.358 317 V HA -0.229 3.541 4.120 -0.584 0.000 0.246 317 V C 2.611 178.852 176.094 0.244 0.000 1.047 317 V CA 1.306 63.722 62.300 0.194 0.000 1.035 317 V CB -0.417 31.493 31.823 0.145 0.000 0.658 317 V HN 0.226 nan 8.190 nan 0.000 0.452 318 I N 0.444 121.112 120.570 0.162 0.000 2.208 318 I HA -0.246 3.574 4.170 -0.584 0.000 0.245 318 I C 2.678 178.872 176.117 0.129 0.000 1.097 318 I CA 1.879 63.258 61.300 0.131 0.000 1.363 318 I CB -0.982 37.069 38.000 0.084 0.000 1.051 318 I HN 0.303 nan 8.210 nan 0.000 0.413 319 K N -0.245 120.234 120.400 0.131 0.000 2.217 319 K HA -0.190 3.779 4.320 -0.584 0.000 0.202 319 K C 2.121 178.820 176.600 0.166 0.000 1.051 319 K CA 0.763 57.118 56.287 0.114 0.000 0.952 319 K CB -0.744 31.811 32.500 0.092 0.000 0.736 319 K HN 0.481 nan 8.250 nan 0.000 0.453 320 Y N 0.780 121.140 120.300 0.101 0.000 2.130 320 Y HA 0.022 4.221 4.550 -0.584 0.000 0.287 320 Y C 1.816 177.881 175.900 0.276 0.000 1.124 320 Y CA 1.700 59.887 58.100 0.145 0.000 1.118 320 Y CB -0.405 38.153 38.460 0.164 0.000 0.994 320 Y HN 0.084 nan 8.280 nan 0.000 0.497 321 I N 0.624 121.347 120.570 0.255 0.000 2.053 321 I HA -0.429 3.390 4.170 -0.584 0.000 0.236 321 I C 2.428 178.630 176.117 0.141 0.000 1.038 321 I CA 1.991 63.424 61.300 0.220 0.000 1.304 321 I CB -0.548 37.547 38.000 0.158 0.000 1.023 321 I HN 0.178 nan 8.210 nan 0.000 0.395 322 K N 0.318 120.749 120.400 0.052 0.000 2.228 322 K HA -0.198 3.771 4.320 -0.584 0.000 0.205 322 K C 1.607 178.201 176.600 -0.009 0.000 1.045 322 K CA 1.318 57.602 56.287 -0.006 0.000 0.931 322 K CB -0.367 32.133 32.500 -0.001 0.000 0.727 322 K HN 0.241 nan 8.250 nan 0.000 0.458 323 L N 0.069 121.283 121.223 -0.015 0.000 2.627 323 L HA 0.116 4.105 4.340 -0.584 0.000 0.232 323 L C 0.033 176.780 176.870 -0.206 0.000 1.150 323 L CA 0.404 55.185 54.840 -0.099 0.000 0.917 323 L CB -0.431 41.559 42.059 -0.115 0.000 1.104 323 L HN -0.088 nan 8.230 nan 0.000 0.445 324 F N 1.069 120.938 119.950 -0.135 0.000 2.413 324 F HA 0.325 4.501 4.527 -0.585 0.000 0.359 324 F C -1.428 174.302 175.800 -0.116 0.000 1.122 324 F CA -2.412 55.529 58.000 -0.099 0.000 1.160 324 F CB 0.043 39.011 39.000 -0.053 0.000 1.146 324 F HN -0.096 nan 8.300 nan 0.000 0.514 325 P HA -0.085 nan 4.420 nan 0.000 0.261 325 P C -0.020 177.274 177.300 -0.009 0.000 1.165 325 P CA 0.342 63.447 63.100 0.009 0.000 0.759 325 P CB 0.323 32.032 31.700 0.014 0.000 0.772 326 T N 4.981 119.507 114.554 -0.046 0.000 2.908 326 T HA 0.175 4.174 4.350 -0.584 0.000 0.301 326 T C 0.523 175.195 174.700 -0.046 0.000 1.019 326 T CA 0.293 62.347 62.100 -0.076 0.000 1.152 326 T CB -0.173 68.650 68.868 -0.075 0.000 0.966 326 T HN 0.508 nan 8.240 nan 0.000 0.540 327 R N 1.613 122.079 120.500 -0.056 0.000 2.680 327 R HA 0.543 4.532 4.340 -0.584 0.000 0.269 327 R C -1.929 174.357 176.300 -0.022 0.000 1.026 327 R CA -0.976 55.112 56.100 -0.019 0.000 0.889 327 R CB 1.255 31.566 30.300 0.019 0.000 1.241 327 R HN 0.315 nan 8.270 nan 0.000 0.463 328 D N 0.476 120.873 120.400 -0.006 0.000 2.294 328 D HA 0.389 4.679 4.640 -0.584 0.000 0.250 328 D C 0.495 176.809 176.300 0.022 0.000 1.058 328 D CA 0.222 54.222 54.000 -0.000 0.000 0.950 328 D CB 1.357 42.155 40.800 -0.004 0.000 1.158 328 D HN 0.673 nan 8.370 nan 0.000 0.453 329 G N -0.213 108.605 108.800 0.030 0.000 2.647 329 G HA2 0.370 3.979 3.960 -0.584 0.000 0.271 329 G HA3 0.370 3.979 3.960 -0.584 0.000 0.271 329 G C 0.397 175.309 174.900 0.019 0.000 1.300 329 G CA -0.446 44.682 45.100 0.047 0.000 0.997 329 G HN 0.581 nan 8.290 nan 0.000 0.533 330 I N -2.876 117.699 120.570 0.008 0.000 2.970 330 I HA 0.407 4.226 4.170 -0.584 0.000 0.310 330 I C -0.471 175.627 176.117 -0.033 0.000 1.010 330 I CA -0.906 60.378 61.300 -0.026 0.000 1.228 330 I CB 1.341 39.306 38.000 -0.058 0.000 1.433 330 I HN 0.193 nan 8.210 nan 0.000 0.573 331 D N 2.979 123.349 120.400 -0.049 0.000 2.359 331 D HA 0.260 4.549 4.640 -0.584 0.000 0.230 331 D C 0.550 176.802 176.300 -0.080 0.000 1.118 331 D CA -0.142 53.828 54.000 -0.049 0.000 0.844 331 D CB 1.261 42.036 40.800 -0.041 0.000 1.059 331 D HN 0.663 nan 8.370 nan 0.000 0.493 332 L N 2.469 123.649 121.223 -0.073 0.000 2.313 332 L HA -0.086 3.904 4.340 -0.584 0.000 0.214 332 L C 2.195 179.020 176.870 -0.076 0.000 1.119 332 L CA 0.372 55.156 54.840 -0.093 0.000 0.809 332 L CB -0.008 42.018 42.059 -0.056 0.000 0.933 332 L HN 0.302 nan 8.230 nan 0.000 0.449 333 S N -0.013 115.656 115.700 -0.051 0.000 2.402 333 S HA -0.171 3.948 4.470 -0.584 0.000 0.229 333 S C 2.422 177.000 174.600 -0.037 0.000 1.021 333 S CA 1.540 59.724 58.200 -0.028 0.000 0.974 333 S CB -0.210 62.981 63.200 -0.015 0.000 0.800 333 S HN 0.539 nan 8.310 nan 0.000 0.484 334 K N 1.821 122.181 120.400 -0.067 0.000 2.167 334 K HA 0.133 4.103 4.320 -0.584 0.000 0.203 334 K C 1.828 178.344 176.600 -0.140 0.000 1.052 334 K CA 1.239 57.480 56.287 -0.077 0.000 0.956 334 K CB -0.498 31.959 32.500 -0.072 0.000 0.735 334 K HN 0.342 nan 8.250 nan 0.000 0.451 335 K N -1.234 119.018 120.400 -0.246 0.000 2.076 335 K HA -0.000 3.969 4.320 -0.584 0.000 0.204 335 K C -0.262 175.953 176.600 -0.642 0.000 1.051 335 K CA 0.841 56.836 56.287 -0.487 0.000 0.949 335 K CB 0.143 32.228 32.500 -0.691 0.000 0.726 335 K HN 0.459 nan 8.250 nan 0.000 0.443 336 Y N 0.715 120.873 120.300 -0.236 0.000 2.915 336 Y HA 0.140 4.339 4.550 -0.584 0.000 0.350 336 Y C 0.503 176.380 175.900 -0.037 0.000 1.061 336 Y CA -0.756 57.117 58.100 -0.377 0.000 1.179 336 Y CB 1.063 39.186 38.460 -0.562 0.000 1.180 336 Y HN 0.028 nan 8.280 nan 0.000 0.605 337 S N -2.474 113.352 115.700 0.211 0.000 2.577 337 S HA 0.053 4.172 4.470 -0.584 0.000 0.219 337 S C 1.008 175.701 174.600 0.155 0.000 0.962 337 S CA -0.003 58.279 58.200 0.137 0.000 0.921 337 S CB 0.057 63.292 63.200 0.059 0.000 0.789 337 S HN 0.295 nan 8.310 nan 0.000 0.497 338 S N 1.518 117.375 115.700 0.261 0.000 2.556 338 S HA 0.398 4.518 4.470 -0.584 0.000 0.216 338 S C 0.488 175.175 174.600 0.146 0.000 0.970 338 S CA -0.538 57.714 58.200 0.088 0.000 0.912 338 S CB -0.376 62.709 63.200 -0.191 0.000 0.790 338 S HN 0.807 nan 8.310 nan 0.000 0.504 339 I N -0.533 120.172 120.570 0.225 0.000 2.750 339 I HA 0.673 4.492 4.170 -0.584 0.000 0.308 339 I C 0.283 176.481 176.117 0.135 0.000 1.016 339 I CA -0.987 60.431 61.300 0.196 0.000 1.098 339 I CB 1.532 39.638 38.000 0.176 0.000 1.279 339 I HN -0.008 nan 8.210 nan 0.000 0.454 340 S N 3.060 118.865 115.700 0.175 0.000 2.598 340 S HA 0.091 4.211 4.470 -0.584 0.000 0.256 340 S C 0.937 175.586 174.600 0.082 0.000 1.350 340 S CA -0.168 58.117 58.200 0.141 0.000 0.984 340 S CB 0.650 63.976 63.200 0.211 0.000 0.930 340 S HN 0.924 nan 8.310 nan 0.000 0.577 341 K N 0.579 121.024 120.400 0.077 0.000 2.148 341 K HA -0.132 3.837 4.320 -0.584 0.000 0.204 341 K C 1.948 178.593 176.600 0.075 0.000 1.050 341 K CA 1.462 57.782 56.287 0.055 0.000 0.942 341 K CB -0.307 32.224 32.500 0.052 0.000 0.724 341 K HN 0.764 nan 8.250 nan 0.000 0.446 342 E N -0.350 119.932 120.200 0.138 0.000 2.038 342 E HA -0.171 3.828 4.350 -0.584 0.000 0.195 342 E C 1.971 178.656 176.600 0.141 0.000 1.000 342 E CA 1.319 57.864 56.400 0.243 0.000 0.803 342 E CB -0.325 29.564 29.700 0.315 0.000 0.750 342 E HN 0.523 nan 8.360 nan 0.000 0.448 343 G N 1.708 110.454 108.800 -0.090 0.000 2.529 343 G HA2 -0.280 3.329 3.960 -0.584 0.000 0.219 343 G HA3 -0.280 3.329 3.960 -0.584 0.000 0.219 343 G C 1.502 176.132 174.900 -0.450 0.000 1.177 343 G CA 0.987 45.572 45.100 -0.859 0.000 0.773 343 G HN 0.112 nan 8.290 nan 0.000 0.573 344 I N 1.575 122.000 120.570 -0.241 0.000 2.286 344 I HA -0.132 3.687 4.170 -0.584 0.000 0.248 344 I C 2.305 178.353 176.117 -0.115 0.000 1.115 344 I CA 1.738 62.930 61.300 -0.180 0.000 1.392 344 I CB -1.067 36.881 38.000 -0.086 0.000 1.065 344 I HN 0.239 nan 8.210 nan 0.000 0.418 345 D N 0.962 121.340 120.400 -0.037 0.000 2.123 345 D HA -0.226 4.063 4.640 -0.584 0.000 0.196 345 D C 2.156 178.432 176.300 -0.040 0.000 0.992 345 D CA 1.079 55.099 54.000 0.034 0.000 0.833 345 D CB 0.050 40.958 40.800 0.181 0.000 0.954 345 D HN 0.131 nan 8.370 nan 0.000 0.455 346 L N 0.036 121.126 121.223 -0.221 0.000 1.994 346 L HA -0.036 3.953 4.340 -0.584 0.000 0.208 346 L C 2.173 179.001 176.870 -0.069 0.000 1.071 346 L CA 1.437 56.064 54.840 -0.355 0.000 0.745 346 L CB -1.134 40.622 42.059 -0.506 0.000 0.892 346 L HN 0.242 nan 8.230 nan 0.000 0.431 347 L N -0.126 121.060 121.223 -0.062 0.000 2.013 347 L HA -0.258 3.731 4.340 -0.584 0.000 0.212 347 L C 2.411 179.209 176.870 -0.121 0.000 1.073 347 L CA 2.032 56.773 54.840 -0.165 0.000 0.753 347 L CB -0.782 40.962 42.059 -0.526 0.000 0.890 347 L HN 0.435 nan 8.230 nan 0.000 0.432 348 E N -1.412 118.732 120.200 -0.093 0.000 2.208 348 E HA -0.122 3.877 4.350 -0.584 0.000 0.193 348 E C 2.107 178.709 176.600 0.004 0.000 0.988 348 E CA 1.001 57.377 56.400 -0.040 0.000 0.828 348 E CB 0.024 29.716 29.700 -0.014 0.000 0.763 348 E HN 0.495 nan 8.360 nan 0.000 0.478 349 S N 0.640 116.347 115.700 0.013 0.000 2.368 349 S HA -0.106 4.013 4.470 -0.584 0.000 0.224 349 S C 1.915 176.546 174.600 0.052 0.000 1.029 349 S CA 0.933 59.164 58.200 0.051 0.000 0.988 349 S CB -0.055 63.185 63.200 0.066 0.000 0.838 349 S HN 0.240 nan 8.310 nan 0.000 0.462 350 M N 0.707 120.316 119.600 0.015 0.000 2.279 350 M HA 0.024 4.153 4.480 -0.584 0.000 0.264 350 M C 0.597 176.866 176.300 -0.051 0.000 1.062 350 M CA 1.165 56.470 55.300 0.008 0.000 1.099 350 M CB -0.335 32.263 32.600 -0.003 0.000 1.394 350 M HN 0.184 nan 8.290 nan 0.000 0.426 351 L N 0.301 121.443 121.223 -0.134 0.000 2.978 351 L HA 0.208 4.197 4.340 -0.584 0.000 0.239 351 L C 0.073 177.021 176.870 0.129 0.000 1.293 351 L CA -0.436 54.196 54.840 -0.346 0.000 1.085 351 L CB -0.337 41.476 42.059 -0.410 0.000 1.432 351 L HN 0.070 nan 8.230 nan 0.000 0.512 352 R N -0.107 120.557 120.500 0.272 0.000 2.340 352 R HA 0.051 4.040 4.340 -0.584 0.000 0.300 352 R C 0.911 177.501 176.300 0.483 0.000 1.069 352 R CA -0.322 55.982 56.100 0.340 0.000 0.984 352 R CB 0.844 31.277 30.300 0.223 0.000 1.003 352 R HN 0.109 nan 8.270 nan 0.000 0.459 353 F N 2.309 122.442 119.950 0.304 0.000 2.154 353 F HA -0.228 3.949 4.527 -0.583 0.000 0.301 353 F C 1.160 177.007 175.800 0.078 0.000 1.087 353 F CA 1.386 59.478 58.000 0.153 0.000 1.274 353 F CB 0.118 39.200 39.000 0.136 0.000 1.009 353 F HN 0.423 nan 8.300 nan 0.000 0.485 354 N N 0.586 119.466 118.700 0.300 0.000 2.401 354 N HA 0.120 4.510 4.740 -0.584 0.000 0.255 354 N C 0.872 176.440 175.510 0.095 0.000 1.110 354 N CA 0.644 53.808 53.050 0.189 0.000 0.949 354 N CB 1.371 39.974 38.487 0.193 0.000 1.110 354 N HN 0.286 nan 8.380 nan 0.000 0.490 355 A N 3.672 126.504 122.820 0.020 0.000 2.019 355 A HA -0.203 3.766 4.320 -0.584 0.000 0.219 355 A C 2.115 179.731 177.584 0.052 0.000 1.164 355 A CA 2.261 54.311 52.037 0.021 0.000 0.644 355 A CB -0.753 18.238 19.000 -0.015 0.000 0.805 355 A HN 0.796 nan 8.150 nan 0.000 0.449 356 Q N -1.339 118.496 119.800 0.058 0.000 2.123 356 Q HA -0.029 3.960 4.340 -0.584 0.000 0.199 356 Q C 2.243 178.284 176.000 0.068 0.000 0.966 356 Q CA 2.487 58.325 55.803 0.058 0.000 0.845 356 Q CB -1.140 27.632 28.738 0.056 0.000 0.907 356 Q HN 0.880 nan 8.270 nan 0.000 0.439 357 K N 0.528 120.979 120.400 0.085 0.000 2.361 357 K HA 0.187 4.156 4.320 -0.584 0.000 0.196 357 K C 1.461 178.120 176.600 0.097 0.000 1.039 357 K CA 0.305 56.645 56.287 0.089 0.000 1.001 357 K CB -0.181 32.377 32.500 0.098 0.000 0.795 357 K HN 0.578 nan 8.250 nan 0.000 0.495 358 R N 0.475 121.041 120.500 0.109 0.000 2.583 358 R HA 0.130 4.120 4.340 -0.584 0.000 0.274 358 R C 0.075 176.430 176.300 0.092 0.000 0.998 358 R CA -0.086 56.085 56.100 0.118 0.000 1.081 358 R CB -0.150 30.233 30.300 0.139 0.000 0.940 358 R HN 0.532 nan 8.270 nan 0.000 0.413 359 I N 3.468 124.092 120.570 0.090 0.000 2.815 359 I HA -0.091 3.728 4.170 -0.584 0.000 0.291 359 I C 0.676 176.833 176.117 0.068 0.000 1.209 359 I CA 0.535 61.886 61.300 0.085 0.000 1.431 359 I CB 0.753 38.808 38.000 0.092 0.000 1.351 359 I HN 0.776 nan 8.210 nan 0.000 0.585 360 T N 4.083 118.675 114.554 0.063 0.000 2.816 360 T HA 0.128 4.127 4.350 -0.584 0.000 0.282 360 T C 1.087 175.813 174.700 0.044 0.000 0.993 360 T CA -0.553 61.572 62.100 0.042 0.000 0.994 360 T CB 1.338 70.234 68.868 0.045 0.000 1.025 360 T HN 0.607 nan 8.240 nan 0.000 0.529 361 I N 0.642 121.227 120.570 0.025 0.000 2.151 361 I HA -0.169 3.650 4.170 -0.584 0.000 0.243 361 I C 1.868 178.020 176.117 0.058 0.000 1.080 361 I CA 1.789 63.111 61.300 0.036 0.000 1.339 361 I CB -0.651 37.377 38.000 0.048 0.000 1.039 361 I HN 0.691 nan 8.210 nan 0.000 0.409 362 D N 0.731 121.172 120.400 0.070 0.000 2.117 362 D HA -0.179 4.110 4.640 -0.584 0.000 0.198 362 D C 2.291 178.642 176.300 0.085 0.000 0.982 362 D CA 2.058 56.101 54.000 0.071 0.000 0.828 362 D CB -0.141 40.697 40.800 0.063 0.000 0.967 362 D HN 0.515 nan 8.370 nan 0.000 0.464 363 K N 1.119 121.572 120.400 0.090 0.000 2.148 363 K HA 0.075 4.044 4.320 -0.584 0.000 0.204 363 K C 2.120 178.820 176.600 0.166 0.000 1.050 363 K CA 1.407 57.764 56.287 0.115 0.000 0.942 363 K CB -0.842 31.726 32.500 0.112 0.000 0.724 363 K HN 0.211 nan 8.250 nan 0.000 0.446 364 A N 0.826 123.728 122.820 0.137 0.000 1.898 364 A HA 0.081 4.051 4.320 -0.584 0.000 0.216 364 A C 2.436 180.127 177.584 0.177 0.000 1.181 364 A CA 1.334 53.454 52.037 0.137 0.000 0.620 364 A CB -0.285 18.750 19.000 0.059 0.000 0.819 364 A HN 0.420 nan 8.150 nan 0.000 0.442 365 L N 0.430 121.745 121.223 0.152 0.000 2.083 365 L HA -0.162 3.827 4.340 -0.584 0.000 0.209 365 L C 2.553 179.589 176.870 0.277 0.000 1.083 365 L CA 1.638 56.620 54.840 0.237 0.000 0.752 365 L CB -0.278 41.862 42.059 0.136 0.000 0.899 365 L HN 0.591 nan 8.230 nan 0.000 0.433 366 S N -2.863 112.949 115.700 0.187 0.000 2.556 366 S HA -0.010 4.110 4.470 -0.584 0.000 0.216 366 S C 0.792 175.469 174.600 0.129 0.000 0.970 366 S CA -0.476 57.805 58.200 0.135 0.000 0.912 366 S CB -0.452 62.801 63.200 0.088 0.000 0.790 366 S HN 0.320 nan 8.310 nan 0.000 0.504 367 H N 3.080 122.209 119.070 0.100 0.000 2.928 367 H HA 0.143 4.348 4.556 -0.584 0.000 0.338 367 H C -1.834 173.552 175.328 0.098 0.000 1.047 367 H CA -0.853 55.258 56.048 0.104 0.000 1.435 367 H CB 1.192 31.033 29.762 0.131 0.000 1.428 367 H HN 0.041 nan 8.280 nan 0.000 0.590 368 P HA -0.200 nan 4.420 nan 0.000 0.216 368 P C 1.192 178.602 177.300 0.183 0.000 1.150 368 P CA 1.231 64.339 63.100 0.012 0.000 0.843 368 P CB -0.222 31.430 31.700 -0.079 0.000 0.787 369 Y N 0.124 120.612 120.300 0.313 0.000 2.315 369 Y HA -0.140 4.059 4.550 -0.585 0.000 0.288 369 Y C 1.637 177.605 175.900 0.113 0.000 1.154 369 Y CA 1.435 59.670 58.100 0.226 0.000 1.229 369 Y CB -0.699 37.917 38.460 0.260 0.000 0.980 369 Y HN -0.120 nan 8.280 nan 0.000 0.540 370 L N -0.645 120.626 121.223 0.081 0.000 2.640 370 L HA 0.049 4.038 4.340 -0.584 0.000 0.230 370 L C 1.985 178.759 176.870 -0.160 0.000 1.123 370 L CA 0.028 54.810 54.840 -0.095 0.000 0.900 370 L CB -0.183 41.895 42.059 0.031 0.000 1.146 370 L HN 0.006 nan 8.230 nan 0.000 0.484 371 K N 0.613 120.959 120.400 -0.089 0.000 2.059 371 K HA -0.278 3.691 4.320 -0.584 0.000 0.212 371 K C 1.636 178.149 176.600 -0.145 0.000 1.050 371 K CA 1.973 58.200 56.287 -0.100 0.000 0.927 371 K CB -0.164 32.303 32.500 -0.055 0.000 0.714 371 K HN 0.211 nan 8.250 nan 0.000 0.447 372 D N 0.422 120.728 120.400 -0.156 0.000 2.191 372 D HA -0.167 4.122 4.640 -0.584 0.000 0.195 372 D C 1.556 177.750 176.300 -0.177 0.000 1.003 372 D CA 1.874 55.779 54.000 -0.158 0.000 0.867 372 D CB 0.200 40.888 40.800 -0.186 0.000 0.926 372 D HN 0.191 nan 8.370 nan 0.000 0.450 373 V N -2.650 117.113 119.914 -0.252 0.000 3.604 373 V HA 0.307 4.076 4.120 -0.584 0.000 0.277 373 V C 1.077 176.869 176.094 -0.503 0.000 1.399 373 V CA -0.301 61.822 62.300 -0.296 0.000 1.034 373 V CB -0.338 31.326 31.823 -0.264 0.000 0.824 373 V HN -0.055 nan 8.190 nan 0.000 0.439 374 R N 2.065 122.207 120.500 -0.596 0.000 2.619 374 R HA 0.076 4.066 4.340 -0.584 0.000 0.268 374 R C -0.346 175.769 176.300 -0.307 0.000 0.990 374 R CA 0.722 56.386 56.100 -0.727 0.000 1.092 374 R CB 0.257 30.367 30.300 -0.318 0.000 0.935 374 R HN 0.451 nan 8.270 nan 0.000 0.415 375 K N 2.953 123.309 120.400 -0.073 0.000 2.753 375 K HA 0.033 4.002 4.320 -0.584 0.000 0.185 375 K C 0.026 176.745 176.600 0.198 0.000 1.071 375 K CA -0.186 56.170 56.287 0.114 0.000 0.999 375 K CB 1.294 33.906 32.500 0.186 0.000 1.244 375 K HN 0.662 nan 8.250 nan 0.000 0.594 376 E N 1.635 121.913 120.200 0.130 0.000 2.171 376 E HA -0.345 3.654 4.350 -0.584 0.000 0.197 376 E C 1.911 178.579 176.600 0.113 0.000 0.997 376 E CA 2.222 58.697 56.400 0.124 0.000 0.810 376 E CB 0.060 29.804 29.700 0.073 0.000 0.738 376 E HN 0.635 nan 8.360 nan 0.000 0.467 377 N N 0.872 119.634 118.700 0.103 0.000 2.091 377 N HA -0.192 4.198 4.740 -0.584 0.000 0.193 377 N C 1.910 177.501 175.510 0.136 0.000 1.021 377 N CA 1.928 55.038 53.050 0.101 0.000 0.862 377 N CB -0.886 37.654 38.487 0.089 0.000 1.018 377 N HN 0.236 nan 8.380 nan 0.000 0.429 378 L N -0.443 120.882 121.223 0.169 0.000 2.509 378 L HA 0.103 4.093 4.340 -0.584 0.000 0.222 378 L C 1.896 178.908 176.870 0.236 0.000 1.123 378 L CA 0.372 55.331 54.840 0.199 0.000 0.856 378 L CB -0.030 42.150 42.059 0.201 0.000 0.985 378 L HN 0.443 nan 8.230 nan 0.000 0.456 379 E N 0.384 120.697 120.200 0.189 0.000 2.274 379 E HA -0.029 3.970 4.350 -0.584 0.000 0.194 379 E C 0.041 176.682 176.600 0.069 0.000 0.996 379 E CA 0.391 56.888 56.400 0.162 0.000 0.840 379 E CB 0.089 29.848 29.700 0.099 0.000 0.772 379 E HN 0.435 nan 8.360 nan 0.000 0.491 380 N N 1.170 119.914 118.700 0.073 0.000 2.609 380 N HA 0.218 4.607 4.740 -0.584 0.000 0.234 380 N C -0.899 174.643 175.510 0.054 0.000 1.001 380 N CA -0.054 52.959 53.050 -0.061 0.000 0.926 380 N CB 0.442 38.918 38.487 -0.018 0.000 1.130 380 N HN 0.008 nan 8.380 nan 0.000 0.510 381 F N -1.168 118.817 119.950 0.058 0.000 2.675 381 F HA 0.743 4.919 4.527 -0.584 0.000 0.324 381 F C -0.196 175.646 175.800 0.070 0.000 1.106 381 F CA -1.407 56.640 58.000 0.078 0.000 0.970 381 F CB 1.009 40.083 39.000 0.124 0.000 1.385 381 F HN 0.091 nan 8.300 nan 0.000 0.489 382 S N -0.358 115.546 115.700 0.340 0.000 2.647 382 S HA 0.918 5.038 4.470 -0.584 0.000 0.300 382 S C -0.779 173.991 174.600 0.282 0.000 1.129 382 S CA 0.233 58.549 58.200 0.193 0.000 1.029 382 S CB 0.646 63.901 63.200 0.091 0.000 1.007 382 S HN 1.533 nan 8.310 nan 0.000 0.484 383 T N 0.233 114.919 114.554 0.221 0.000 2.868 383 T HA 0.848 4.848 4.350 -0.584 0.000 0.306 383 T C -0.392 174.313 174.700 0.009 0.000 1.224 383 T CA -0.268 61.918 62.100 0.143 0.000 1.012 383 T CB 1.130 70.084 68.868 0.144 0.000 1.221 383 T HN 1.165 nan 8.240 nan 0.000 0.499 384 E N 0.719 120.907 120.200 -0.020 0.000 2.232 384 E HA 0.692 4.691 4.350 -0.584 0.000 0.265 384 E C -0.175 176.374 176.600 -0.086 0.000 1.001 384 E CA -0.896 55.476 56.400 -0.046 0.000 0.870 384 E CB 0.425 30.110 29.700 -0.025 0.000 1.175 384 E HN 0.711 nan 8.360 nan 0.000 0.407 385 K N 0.912 121.265 120.400 -0.079 0.000 2.379 385 K HA 0.333 4.303 4.320 -0.584 0.000 0.284 385 K C 0.610 177.169 176.600 -0.069 0.000 1.044 385 K CA 0.187 56.423 56.287 -0.085 0.000 0.974 385 K CB -0.614 31.845 32.500 -0.067 0.000 0.962 385 K HN 0.611 nan 8.250 nan 0.000 0.474 386 I N -0.298 120.224 120.570 -0.079 0.000 2.720 386 I HA 0.474 4.294 4.170 -0.584 0.000 0.287 386 I C 0.086 176.167 176.117 -0.061 0.000 1.090 386 I CA -0.487 60.773 61.300 -0.066 0.000 1.384 386 I CB 0.559 38.515 38.000 -0.074 0.000 1.420 386 I HN 0.502 nan 8.210 nan 0.000 0.575 387 I N 5.486 126.025 120.570 -0.052 0.000 2.378 387 I HA 0.371 4.191 4.170 -0.584 0.000 0.291 387 I C -0.288 175.794 176.117 -0.059 0.000 0.992 387 I CA -0.560 60.709 61.300 -0.051 0.000 1.154 387 I CB 1.671 39.653 38.000 -0.030 0.000 1.315 387 I HN 0.491 nan 8.210 nan 0.000 0.448 388 L N 7.607 128.771 121.223 -0.099 0.000 2.357 388 L HA 0.367 4.356 4.340 -0.584 0.000 0.273 388 L C -1.266 175.572 176.870 -0.054 0.000 1.080 388 L CA -1.457 53.313 54.840 -0.115 0.000 0.803 388 L CB 1.126 43.002 42.059 -0.305 0.000 1.174 388 L HN 0.426 nan 8.230 nan 0.000 0.443 389 P HA -0.026 nan 4.420 nan 0.000 0.247 389 P C -0.583 176.871 177.300 0.257 0.000 1.225 389 P CA 0.723 63.908 63.100 0.143 0.000 0.768 389 P CB -0.270 31.510 31.700 0.134 0.000 1.020 390 F N -2.878 117.015 119.950 -0.095 0.000 2.745 390 F HA 0.722 5.137 4.527 -0.186 0.000 0.316 390 F C -1.219 174.468 175.800 -0.188 0.000 1.155 390 F CA -1.322 56.586 58.000 -0.153 0.000 0.937 390 F CB 0.847 39.748 39.000 -0.166 0.000 1.361 390 F HN -0.399 nan 8.300 nan 0.000 0.472 391 D N 0.211 120.352 120.400 -0.432 0.000 2.477 391 D HA 0.217 4.507 4.640 -0.584 0.000 0.234 391 D C -0.174 175.797 176.300 -0.547 0.000 1.048 391 D CA -0.260 53.411 54.000 -0.549 0.000 0.959 391 D CB 2.160 42.708 40.800 -0.421 0.000 1.408 391 D HN 0.566 nan 8.370 nan 0.000 0.496 392 D N 0.505 120.707 120.400 -0.330 0.000 2.087 392 D HA -0.151 4.138 4.640 -0.584 0.000 0.192 392 D C 2.120 178.371 176.300 -0.080 0.000 0.993 392 D CA 1.154 55.075 54.000 -0.131 0.000 0.828 392 D CB -0.400 40.402 40.800 0.002 0.000 0.968 392 D HN 0.636 nan 8.370 nan 0.000 0.448 393 W N 1.206 122.512 121.300 0.010 0.000 2.331 393 W HA -0.077 4.259 4.660 -0.540 0.000 0.291 393 W C 0.509 177.056 176.519 0.048 0.000 1.214 393 W CA -0.077 57.282 57.345 0.023 0.000 1.228 393 W CB -1.183 28.281 29.460 0.006 0.000 1.135 393 W HN -0.070 nan 8.180 nan 0.000 0.537 394 M N 2.843 121.956 119.600 -0.811 0.000 2.408 394 M HA 0.020 4.149 4.480 -0.584 0.000 0.363 394 M C 0.283 176.487 176.300 -0.160 0.000 1.636 394 M CA 0.359 55.245 55.300 -0.690 0.000 1.029 394 M CB 0.275 32.399 32.600 -0.793 0.000 2.068 394 M HN -0.197 nan 8.290 nan 0.000 0.466 395 V N 4.394 124.302 119.914 -0.010 0.000 2.530 395 V HA 0.510 4.279 4.120 -0.584 0.000 0.282 395 V C -0.290 175.805 176.094 0.002 0.000 1.048 395 V CA -0.561 61.755 62.300 0.025 0.000 0.997 395 V CB 0.546 32.410 31.823 0.068 0.000 0.987 395 V HN 0.724 nan 8.190 nan 0.000 0.477 396 L N 4.797 126.021 121.223 0.002 0.000 2.408 396 L HA 0.601 4.591 4.340 -0.584 0.000 0.268 396 L C 0.461 177.348 176.870 0.027 0.000 0.986 396 L CA -0.514 54.326 54.840 0.000 0.000 0.820 396 L CB 2.465 44.504 42.059 -0.033 0.000 1.303 396 L HN 0.963 nan 8.230 nan 0.000 0.411 397 S N 0.100 115.819 115.700 0.033 0.000 2.614 397 S HA 0.114 4.234 4.470 -0.584 0.000 0.265 397 S C 0.930 175.570 174.600 0.068 0.000 1.303 397 S CA -0.255 57.969 58.200 0.041 0.000 1.000 397 S CB 1.618 64.833 63.200 0.024 0.000 0.935 397 S HN 0.813 nan 8.310 nan 0.000 0.551 398 E N 1.224 121.461 120.200 0.061 0.000 2.065 398 E HA -0.214 3.786 4.350 -0.584 0.000 0.201 398 E C 1.727 178.331 176.600 0.005 0.000 1.016 398 E CA 2.144 58.572 56.400 0.047 0.000 0.818 398 E CB -0.793 28.858 29.700 -0.081 0.000 0.749 398 E HN 0.824 nan 8.360 nan 0.000 0.453 399 T N 0.619 115.164 114.554 -0.014 0.000 2.597 399 T HA -0.270 3.730 4.350 -0.584 0.000 0.267 399 T C 1.880 176.630 174.700 0.084 0.000 1.053 399 T CA 2.068 64.173 62.100 0.009 0.000 1.165 399 T CB -0.343 68.526 68.868 0.000 0.000 0.863 399 T HN 0.334 nan 8.240 nan 0.000 0.427 400 Q N 0.142 119.989 119.800 0.077 0.000 2.084 400 Q HA 0.025 4.015 4.340 -0.584 0.000 0.202 400 Q C 2.480 178.576 176.000 0.161 0.000 0.978 400 Q CA 1.106 56.970 55.803 0.102 0.000 0.844 400 Q CB -0.328 28.437 28.738 0.046 0.000 0.898 400 Q HN 0.469 nan 8.270 nan 0.000 0.426 401 L N 0.070 121.390 121.223 0.162 0.000 2.093 401 L HA -0.174 3.815 4.340 -0.584 0.000 0.208 401 L C 2.434 179.585 176.870 0.468 0.000 1.085 401 L CA 1.120 56.101 54.840 0.234 0.000 0.755 401 L CB -0.277 41.955 42.059 0.289 0.000 0.904 401 L HN 0.148 nan 8.230 nan 0.000 0.435 402 R N -1.257 119.495 120.500 0.420 0.000 2.120 402 R HA -0.216 3.773 4.340 -0.584 0.000 0.234 402 R C 2.261 178.801 176.300 0.401 0.000 1.123 402 R CA 1.577 57.936 56.100 0.432 0.000 0.975 402 R CB -0.464 29.923 30.300 0.146 0.000 0.866 402 R HN 0.277 nan 8.270 nan 0.000 0.446 403 Y N 1.531 121.944 120.300 0.189 0.000 2.114 403 Y HA -0.208 3.977 4.550 -0.609 0.000 0.284 403 Y C 1.954 177.933 175.900 0.132 0.000 1.143 403 Y CA 1.550 59.731 58.100 0.134 0.000 1.135 403 Y CB -0.299 38.206 38.460 0.074 0.000 0.980 403 Y HN -0.095 nan 8.280 nan 0.000 0.499 404 I N -1.037 119.577 120.570 0.073 0.000 2.286 404 I HA -0.324 3.496 4.170 -0.584 0.000 0.248 404 I C 2.048 178.085 176.117 -0.132 0.000 1.115 404 I CA 1.327 62.561 61.300 -0.110 0.000 1.392 404 I CB -0.596 37.313 38.000 -0.150 0.000 1.065 404 I HN 0.142 nan 8.210 nan 0.000 0.418 405 F N 0.918 120.879 119.950 0.018 0.000 2.095 405 F HA -0.226 4.097 4.527 -0.340 0.000 0.298 405 F C 2.325 178.145 175.800 0.034 0.000 1.104 405 F CA 1.660 59.707 58.000 0.078 0.000 1.232 405 F CB -0.581 38.575 39.000 0.261 0.000 0.987 405 F HN -0.068 nan 8.300 nan 0.000 0.475 406 L N -0.613 120.732 121.223 0.204 0.000 2.141 406 L HA -0.194 3.795 4.340 -0.584 0.000 0.209 406 L C 2.415 179.256 176.870 -0.048 0.000 1.094 406 L CA 0.890 55.767 54.840 0.061 0.000 0.763 406 L CB -0.577 41.514 42.059 0.054 0.000 0.908 406 L HN -0.014 nan 8.230 nan 0.000 0.437 407 K N 0.071 120.352 120.400 -0.198 0.000 2.057 407 K HA -0.137 3.832 4.320 -0.584 0.000 0.207 407 K C 2.002 178.561 176.600 -0.069 0.000 1.049 407 K CA 1.105 57.270 56.287 -0.203 0.000 0.931 407 K CB -0.315 31.980 32.500 -0.342 0.000 0.714 407 K HN 0.267 nan 8.250 nan 0.000 0.440 408 E N 0.774 120.958 120.200 -0.026 0.000 2.077 408 E HA -0.091 3.908 4.350 -0.584 0.000 0.193 408 E C 2.236 178.941 176.600 0.175 0.000 0.989 408 E CA 0.765 57.197 56.400 0.053 0.000 0.800 408 E CB -0.276 29.458 29.700 0.056 0.000 0.746 408 E HN 0.330 nan 8.360 nan 0.000 0.452 409 I N 1.081 121.760 120.570 0.183 0.000 2.361 409 I HA -0.265 3.554 4.170 -0.584 0.000 0.251 409 I C 2.739 179.009 176.117 0.255 0.000 1.133 409 I CA 1.003 62.454 61.300 0.252 0.000 1.413 409 I CB -0.215 37.873 38.000 0.147 0.000 1.073 409 I HN 0.123 nan 8.210 nan 0.000 0.424 410 Q N 0.693 120.566 119.800 0.121 0.000 2.224 410 Q HA -0.197 3.792 4.340 -0.584 0.000 0.203 410 Q C 2.302 178.318 176.000 0.027 0.000 0.970 410 Q CA 1.742 57.593 55.803 0.079 0.000 0.865 410 Q CB 0.032 28.776 28.738 0.010 0.000 0.922 410 Q HN 0.569 nan 8.270 nan 0.000 0.445 411 S N -0.718 114.966 115.700 -0.027 0.000 2.399 411 S HA -0.119 4.001 4.470 -0.584 0.000 0.231 411 S C 1.419 175.813 174.600 -0.343 0.000 1.022 411 S CA 0.867 58.948 58.200 -0.197 0.000 0.983 411 S CB -0.407 62.618 63.200 -0.292 0.000 0.803 411 S HN 0.447 nan 8.310 nan 0.000 0.480 412 F N 1.092 120.970 119.950 -0.120 0.000 2.619 412 F HA 0.309 4.479 4.527 -0.596 0.000 0.293 412 F C 1.118 176.601 175.800 -0.528 0.000 1.119 412 F CA 0.231 58.045 58.000 -0.310 0.000 1.445 412 F CB 0.154 38.948 39.000 -0.344 0.000 1.119 412 F HN 0.293 nan 8.300 nan 0.000 0.573 413 H N -0.381 118.764 119.070 0.124 0.000 2.675 413 H HA 0.449 4.652 4.556 -0.589 0.000 0.258 413 H C 1.154 176.493 175.328 0.018 0.000 1.271 413 H CA -0.082 56.004 56.048 0.062 0.000 1.462 413 H CB 0.963 30.762 29.762 0.061 0.000 1.467 413 H HN 0.096 nan 8.280 nan 0.000 0.501 414 A N 2.071 124.928 122.820 0.061 0.000 1.958 414 A HA -0.208 3.761 4.320 -0.584 0.000 0.221 414 A C 1.602 179.209 177.584 0.037 0.000 1.178 414 A CA 1.779 53.831 52.037 0.024 0.000 0.642 414 A CB 0.010 19.010 19.000 -0.000 0.000 0.816 414 A HN 0.485 nan 8.150 nan 0.000 0.453 415 D N -1.156 119.276 120.400 0.054 0.000 2.340 415 D HA 0.124 4.413 4.640 -0.584 0.000 0.220 415 D C 0.351 176.671 176.300 0.033 0.000 1.039 415 D CA -0.163 53.859 54.000 0.036 0.000 0.866 415 D CB -0.152 40.667 40.800 0.030 0.000 0.913 415 D HN 0.360 nan 8.370 nan 0.000 0.523 416 L N 1.558 122.809 121.223 0.046 0.000 2.499 416 L HA 0.171 4.160 4.340 -0.584 0.000 0.273 416 L C -0.063 176.821 176.870 0.024 0.000 1.195 416 L CA 0.104 54.961 54.840 0.028 0.000 0.882 416 L CB 0.203 42.284 42.059 0.037 0.000 1.133 416 L HN -0.044 nan 8.230 nan 0.000 0.483 417 I N 5.139 125.721 120.570 0.019 0.000 2.339 417 I HA 0.707 4.527 4.170 -0.584 0.000 0.290 417 I C 0.345 176.486 176.117 0.040 0.000 0.994 417 I CA -0.200 61.117 61.300 0.030 0.000 1.191 417 I CB 0.757 38.772 38.000 0.025 0.000 1.343 417 I HN 0.892 nan 8.210 nan 0.000 0.458 418 I N 5.291 125.898 120.570 0.062 0.000 2.396 418 I HA 0.706 4.525 4.170 -0.584 0.000 0.289 418 I C -1.511 174.667 176.117 0.101 0.000 1.056 418 I CA -2.078 59.278 61.300 0.094 0.000 1.365 418 I CB -0.261 37.827 38.000 0.146 0.000 1.407 418 I HN 0.784 nan 8.210 nan 0.000 0.509 419 P HA 0.278 nan 4.420 nan 0.000 0.265 419 P C 1.153 178.499 177.300 0.078 0.000 1.187 419 P CA 0.704 63.848 63.100 0.074 0.000 0.766 419 P CB 0.825 32.567 31.700 0.071 0.000 0.820 420 A N 3.245 126.096 122.820 0.052 0.000 1.972 420 A HA -0.132 3.838 4.320 -0.584 0.000 0.219 420 A C 2.197 179.799 177.584 0.029 0.000 1.169 420 A CA 2.152 54.212 52.037 0.038 0.000 0.635 420 A CB -1.423 17.591 19.000 0.025 0.000 0.810 420 A HN 0.530 nan 8.150 nan 0.000 0.446 421 K N -0.002 120.415 120.400 0.029 0.000 2.281 421 K HA 0.082 4.052 4.320 -0.584 0.000 0.203 421 K C 1.695 178.308 176.600 0.022 0.000 1.046 421 K CA 1.667 57.965 56.287 0.018 0.000 0.938 421 K CB -0.961 31.547 32.500 0.013 0.000 0.737 421 K HN 0.576 nan 8.250 nan 0.000 0.458 422 L N 0.117 121.372 121.223 0.054 0.000 2.477 422 L HA 0.051 4.040 4.340 -0.584 0.000 0.220 422 L C 0.802 177.694 176.870 0.037 0.000 1.106 422 L CA -0.342 54.548 54.840 0.084 0.000 0.851 422 L CB -0.295 41.866 42.059 0.169 0.000 0.994 422 L HN 0.354 nan 8.230 nan 0.000 0.462 423 N N 0.000 118.690 118.700 -0.016 0.000 1.763 423 N HA 0.000 4.389 4.740 -0.584 0.000 0.220 423 N CA 0.000 52.947 53.050 -0.171 0.000 0.885 423 N CB 0.000 38.430 38.487 -0.094 0.000 1.341 423 N HN 0.000 nan 8.380 nan 0.000 0.667