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 1gxd_1_B DATA FIRST_RESID 2 DATA SEQUENCE PSPIIKFPGD VAPKTDKELA VQYLNTFYGc PKEScNLFVL KDTLKKMQKF DATA SEQUENCE FGLPQTGDLD QNTIETMRKP RCGNPDVANY NFFPRKPKWD KNQITYRIIG DATA SEQUENCE YTPDLDPETV DDAFARAFQV WSDVTPLRFS RIHDGEADIM INFGRWEHGD DATA SEQUENCE GYPFDGKDGL LAHAFAPGTG VGGDSHFDDD ELWTLGEGQV VRVKYGNADG DATA SEQUENCE EYcKFPFLFN GKEYNScTDT GRSDGFLWcS TTYNFEKDGK YGFcPHEALF DATA SEQUENCE TMGGNAEGQP cKFPFRFQGT SYDScTTEGR TDGYRWcGTT EDYDRDKKYG DATA SEQUENCE FcPETAMSTV GGNSEGAPcV FPFTFLGNKY EScTSAGRSD GKMWcATTAN DATA SEQUENCE YDDDRKWGFc PDQGYSLFLV AAHAFGHAMG LEHSQDPGAL MAPIYTYTKN DATA SEQUENCE FRLSQDDIKG IQELYGASPD XXXXXXXTPT LGPVTPEIcK QDIVFDGIAQ DATA SEQUENCE IRGEIFFFKD RFIWRTVTPR DKPMGPLLVA TFWPELPEKI DAVYEAPQEE DATA SEQUENCE KAVFFAGNEY WIYSASTLER GYPKPLTSLG LPPDVQRVDA AFNWSKNKKT DATA SEQUENCE YIFAGDKFWR YNEVKKKMDP GFPKLIADAW NAIPDNLDAV VDLQGGGHSY DATA SEQUENCE FFKGAYYLKL ENQSLKSVKF GSIKSDWLGc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.314 177.300 0.023 0.000 1.155 2 P CA 0.000 63.110 63.100 0.017 0.000 0.800 2 P CB 0.000 31.708 31.700 0.014 0.000 0.726 3 S N 1.095 116.810 115.700 0.026 0.000 2.566 3 S HA 0.798 5.268 4.470 -0.000 0.000 0.277 3 S C -1.345 173.280 174.600 0.043 0.000 1.150 3 S CA -0.815 57.406 58.200 0.035 0.000 1.032 3 S CB -0.482 62.740 63.200 0.036 0.000 1.157 3 S HN 0.165 nan 8.310 nan 0.000 0.507 4 P HA 0.465 nan 4.420 nan 0.000 0.327 4 P C -0.536 176.806 177.300 0.070 0.000 1.342 4 P CA -0.598 62.549 63.100 0.077 0.000 0.761 4 P CB 0.008 31.767 31.700 0.098 0.000 1.675 5 I N -3.847 116.779 120.570 0.094 0.000 2.894 5 I HA 0.644 4.814 4.170 -0.000 0.000 0.302 5 I C -1.108 175.066 176.117 0.095 0.000 1.188 5 I CA -1.077 60.267 61.300 0.073 0.000 1.014 5 I CB 2.225 40.258 38.000 0.056 0.000 1.242 5 I HN 0.071 nan 8.210 nan 0.000 0.430 6 I N 2.359 122.960 120.570 0.052 0.000 2.894 6 I HA 0.616 4.786 4.170 -0.000 0.000 0.302 6 I C -0.734 175.370 176.117 -0.022 0.000 1.188 6 I CA -0.659 60.669 61.300 0.047 0.000 1.014 6 I CB 2.458 40.489 38.000 0.051 0.000 1.242 6 I HN 0.652 nan 8.210 nan 0.000 0.430 7 K N 4.011 124.369 120.400 -0.071 0.000 2.931 7 K HA 0.378 4.698 4.320 -0.000 0.000 0.321 7 K C -2.330 174.070 176.600 -0.333 0.000 1.191 7 K CA -0.658 55.536 56.287 -0.155 0.000 0.954 7 K CB 1.236 33.627 32.500 -0.181 0.000 1.350 7 K HN 0.450 nan 8.250 nan 0.000 0.396 8 F N 2.583 122.407 119.950 -0.210 0.000 2.911 8 F HA 0.242 4.769 4.527 -0.000 0.000 0.349 8 F C -2.386 173.230 175.800 -0.307 0.000 1.222 8 F CA -1.066 56.689 58.000 -0.409 0.000 1.164 8 F CB 1.448 40.035 39.000 -0.687 0.000 1.454 8 F HN 0.259 nan 8.300 nan 0.000 0.616 9 P HA 0.366 nan 4.420 nan 0.000 0.270 9 P C 0.337 177.768 177.300 0.218 0.000 1.223 9 P CA 0.576 63.719 63.100 0.072 0.000 0.785 9 P CB 0.738 32.488 31.700 0.083 0.000 0.923 10 G N 0.713 109.655 108.800 0.236 0.000 2.256 10 G HA2 0.011 3.971 3.960 -0.000 0.000 0.272 10 G HA3 0.011 3.971 3.960 -0.000 0.000 0.272 10 G C -0.381 174.687 174.900 0.280 0.000 1.076 10 G CA 0.208 45.483 45.100 0.292 0.000 0.882 10 G HN 1.030 nan 8.290 nan 0.000 0.497 11 D N -3.108 117.407 120.400 0.192 0.000 3.276 11 D HA 0.235 4.875 4.640 -0.000 0.000 0.297 11 D C -1.398 174.984 176.300 0.137 0.000 1.004 11 D CA 0.143 54.256 54.000 0.188 0.000 0.724 11 D CB 0.687 41.644 40.800 0.261 0.000 1.866 11 D HN 1.238 nan 8.370 nan 0.000 0.501 12 V N 0.522 120.520 119.914 0.139 0.000 2.407 12 V HA 0.791 4.911 4.120 -0.000 0.000 0.291 12 V C 0.159 176.331 176.094 0.129 0.000 1.018 12 V CA 0.452 62.817 62.300 0.108 0.000 0.842 12 V CB 0.754 32.625 31.823 0.080 0.000 0.996 12 V HN 1.119 nan 8.190 nan 0.000 0.426 13 A N 6.907 129.791 122.820 0.106 0.000 2.508 13 A HA 0.558 4.878 4.320 -0.000 0.000 0.250 13 A C -2.015 175.621 177.584 0.085 0.000 1.208 13 A CA -0.266 51.835 52.037 0.108 0.000 0.960 13 A CB -0.137 18.927 19.000 0.106 0.000 1.099 13 A HN 0.706 nan 8.150 nan 0.000 0.542 14 P HA 0.196 nan 4.420 nan 0.000 0.263 14 P C -0.895 176.444 177.300 0.065 0.000 1.247 14 P CA 0.668 63.803 63.100 0.060 0.000 0.876 14 P CB -0.132 31.596 31.700 0.048 0.000 0.928 15 K N 1.849 122.289 120.400 0.066 0.000 2.334 15 K HA 0.299 4.619 4.320 -0.000 0.000 0.265 15 K C 0.003 176.637 176.600 0.058 0.000 1.039 15 K CA -0.635 55.694 56.287 0.071 0.000 0.920 15 K CB 0.455 33.004 32.500 0.081 0.000 1.160 15 K HN 0.237 nan 8.250 nan 0.000 0.451 16 T N 1.654 116.240 114.554 0.055 0.000 2.891 16 T HA -0.102 4.248 4.350 -0.000 0.000 0.296 16 T C 0.933 175.661 174.700 0.045 0.000 1.025 16 T CA -0.118 62.009 62.100 0.045 0.000 1.149 16 T CB 0.433 69.326 68.868 0.042 0.000 1.007 16 T HN 0.544 nan 8.240 nan 0.000 0.528 17 D N 2.185 122.606 120.400 0.034 0.000 2.127 17 D HA -0.148 4.492 4.640 -0.000 0.000 0.190 17 D C 2.019 178.341 176.300 0.036 0.000 1.000 17 D CA 1.556 55.573 54.000 0.029 0.000 0.839 17 D CB 0.085 40.896 40.800 0.017 0.000 0.955 17 D HN 0.527 nan 8.370 nan 0.000 0.446 18 K N -0.132 120.289 120.400 0.035 0.000 2.026 18 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 18 K C 2.075 178.716 176.600 0.067 0.000 1.048 18 K CA 1.270 57.584 56.287 0.046 0.000 0.929 18 K CB -0.256 32.266 32.500 0.035 0.000 0.713 18 K HN 0.146 nan 8.250 nan 0.000 0.439 19 E N 1.996 122.235 120.200 0.065 0.000 2.147 19 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 19 E C 1.838 178.500 176.600 0.103 0.000 1.005 19 E CA 1.179 57.628 56.400 0.081 0.000 0.810 19 E CB -0.349 29.394 29.700 0.073 0.000 0.736 19 E HN 0.205 nan 8.360 nan 0.000 0.460 20 L N 0.148 121.429 121.223 0.096 0.000 2.046 20 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 20 L C 2.269 179.233 176.870 0.157 0.000 1.077 20 L CA 2.390 57.302 54.840 0.121 0.000 0.747 20 L CB -1.208 40.902 42.059 0.084 0.000 0.896 20 L HN 0.180 nan 8.230 nan 0.000 0.432 21 A N -0.637 122.253 122.820 0.116 0.000 1.858 21 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 21 A C 2.269 179.967 177.584 0.190 0.000 1.190 21 A CA 2.160 54.277 52.037 0.133 0.000 0.617 21 A CB -1.317 17.731 19.000 0.079 0.000 0.827 21 A HN 0.309 nan 8.150 nan 0.000 0.443 22 V N 0.054 120.059 119.914 0.151 0.000 2.453 22 V HA -0.339 3.781 4.120 -0.000 0.000 0.252 22 V C 2.673 178.865 176.094 0.163 0.000 1.068 22 V CA 2.482 64.871 62.300 0.149 0.000 1.070 22 V CB -0.752 31.147 31.823 0.126 0.000 0.664 22 V HN 0.761 nan 8.190 nan 0.000 0.461 23 Q N -1.248 118.663 119.800 0.184 0.000 2.089 23 Q HA -0.169 4.171 4.340 -0.000 0.000 0.195 23 Q C 2.160 178.307 176.000 0.245 0.000 0.963 23 Q CA 1.357 57.267 55.803 0.178 0.000 0.834 23 Q CB -0.147 28.698 28.738 0.177 0.000 0.906 23 Q HN 0.705 nan 8.270 nan 0.000 0.452 24 Y N 0.385 120.822 120.300 0.228 0.000 2.639 24 Y HA -0.047 4.503 4.550 -0.000 0.000 0.297 24 Y C 1.230 177.410 175.900 0.465 0.000 1.151 24 Y CA 0.791 59.137 58.100 0.410 0.000 1.335 24 Y CB 0.283 38.925 38.460 0.303 0.000 0.994 24 Y HN 0.132 nan 8.280 nan 0.000 0.548 25 L N -1.328 120.153 121.223 0.430 0.000 2.286 25 L HA -0.014 4.326 4.340 -0.000 0.000 0.203 25 L C 2.056 179.098 176.870 0.285 0.000 1.068 25 L CA 0.670 55.727 54.840 0.361 0.000 0.811 25 L CB -0.462 41.704 42.059 0.177 0.000 0.989 25 L HN 0.127 nan 8.230 nan 0.000 0.467 26 N N 0.367 119.167 118.700 0.166 0.000 2.000 26 N HA -0.214 4.526 4.740 -0.000 0.000 0.197 26 N C 1.622 177.139 175.510 0.013 0.000 1.076 26 N CA 2.647 55.748 53.050 0.085 0.000 0.869 26 N CB -0.384 38.146 38.487 0.072 0.000 1.068 26 N HN 0.014 nan 8.380 nan 0.000 0.426 27 T N -0.356 114.132 114.554 -0.110 0.000 2.602 27 T HA -0.229 4.121 4.350 -0.000 0.000 0.264 27 T C 1.584 176.031 174.700 -0.422 0.000 1.085 27 T CA 2.240 64.124 62.100 -0.359 0.000 1.164 27 T CB -0.720 67.642 68.868 -0.842 0.000 0.860 27 T HN 0.295 nan 8.240 nan 0.000 0.442 28 F N -0.871 119.027 119.950 -0.086 0.000 2.569 28 F HA 0.254 4.781 4.527 -0.000 0.000 0.295 28 F C 0.091 175.499 175.800 -0.652 0.000 1.115 28 F CA -0.251 57.551 58.000 -0.329 0.000 1.450 28 F CB 0.002 38.764 39.000 -0.396 0.000 1.107 28 F HN 0.154 nan 8.300 nan 0.000 0.563 29 Y N -0.346 119.928 120.300 -0.043 0.000 2.332 29 Y HA 0.531 5.081 4.550 -0.000 0.000 0.325 29 Y C 0.533 176.299 175.900 -0.222 0.000 1.054 29 Y CA -2.275 55.736 58.100 -0.148 0.000 1.119 29 Y CB 0.495 38.942 38.460 -0.022 0.000 1.168 29 Y HN -0.040 nan 8.280 nan 0.000 0.439 30 G N 0.673 109.258 108.800 -0.357 0.000 2.224 30 G HA2 0.207 4.167 3.960 -0.000 0.000 0.239 30 G HA3 0.207 4.167 3.960 -0.000 0.000 0.239 30 G C -0.084 174.797 174.900 -0.032 0.000 1.240 30 G CA 0.279 45.240 45.100 -0.231 0.000 0.896 30 G HN 0.895 nan 8.290 nan 0.000 0.496 31 c N 5.078 123.694 118.600 0.026 0.000 2.474 31 c HA 0.263 4.833 4.570 -0.000 0.000 0.270 31 c C -1.834 172.285 174.090 0.048 0.000 0.860 31 c CA -0.996 55.352 56.329 0.031 0.000 0.818 31 c CB -0.108 42.431 42.510 0.048 0.000 1.638 31 c HN 0.690 nan 8.230 nan 0.000 0.729 32 P HA 0.111 nan 4.420 nan 0.000 0.313 32 P C 1.160 178.491 177.300 0.051 0.000 1.419 32 P CA 0.561 63.692 63.100 0.051 0.000 0.842 32 P CB 0.337 32.064 31.700 0.045 0.000 2.041 33 K N -0.357 120.069 120.400 0.044 0.000 2.442 33 K HA -0.180 4.140 4.320 -0.000 0.000 0.200 33 K C 1.356 177.993 176.600 0.062 0.000 1.045 33 K CA 1.196 57.512 56.287 0.049 0.000 0.937 33 K CB -0.718 31.803 32.500 0.036 0.000 0.757 33 K HN 0.024 nan 8.250 nan 0.000 0.474 34 E N -0.439 119.792 120.200 0.051 0.000 2.335 34 E HA 0.081 4.431 4.350 -0.000 0.000 0.191 34 E C 0.430 177.086 176.600 0.094 0.000 1.077 34 E CA 0.393 56.828 56.400 0.058 0.000 1.010 34 E CB -0.657 29.040 29.700 -0.004 0.000 1.141 34 E HN 0.278 nan 8.360 nan 0.000 0.452 35 S N -1.494 114.281 115.700 0.126 0.000 1.832 35 S HA -0.324 4.146 4.470 -0.000 0.000 0.231 35 S C 0.259 174.930 174.600 0.118 0.000 0.901 35 S CA 1.516 59.824 58.200 0.179 0.000 1.687 35 S CB -1.149 62.273 63.200 0.371 0.000 1.858 35 S HN 0.491 nan 8.310 nan 0.000 0.523 36 c N 0.300 118.911 118.600 0.019 0.000 3.303 36 c HA 0.491 5.061 4.570 -0.000 0.000 0.340 36 c C 0.907 174.808 174.090 -0.315 0.000 1.274 36 c CA -0.352 55.923 56.329 -0.090 0.000 1.234 36 c CB 1.250 43.770 42.510 0.017 0.000 1.532 36 c HN 0.746 nan 8.230 nan 0.000 0.483 37 N N 0.650 119.232 118.700 -0.198 0.000 2.270 37 N HA -0.101 4.638 4.740 -0.000 0.000 0.181 37 N C 1.679 177.034 175.510 -0.258 0.000 1.016 37 N CA 1.211 54.127 53.050 -0.223 0.000 0.870 37 N CB -0.127 38.294 38.487 -0.110 0.000 0.979 37 N HN 0.740 nan 8.380 nan 0.000 0.431 38 L N 2.038 123.161 121.223 -0.165 0.000 2.011 38 L HA -0.190 4.150 4.340 -0.000 0.000 0.225 38 L C 0.605 177.451 176.870 -0.040 0.000 1.084 38 L CA 1.593 56.389 54.840 -0.073 0.000 0.791 38 L CB -1.569 40.492 42.059 0.003 0.000 0.898 38 L HN 0.104 nan 8.230 nan 0.000 0.440 39 F N -1.363 118.594 119.950 0.012 0.000 2.467 39 F HA 0.461 4.988 4.527 -0.000 0.000 0.362 39 F C 1.275 177.082 175.800 0.011 0.000 1.090 39 F CA -0.475 57.532 58.000 0.011 0.000 1.202 39 F CB 0.291 39.299 39.000 0.012 0.000 1.113 39 F HN 0.034 nan 8.300 nan 0.000 0.541 40 V N 3.437 123.480 119.914 0.214 0.000 1.951 40 V HA -0.357 3.763 4.120 -0.000 0.000 0.110 40 V C 0.834 176.944 176.094 0.028 0.000 1.487 40 V CA 1.881 64.262 62.300 0.136 0.000 2.150 40 V CB -1.693 30.256 31.823 0.211 0.000 1.501 40 V HN 0.965 nan 8.190 nan 0.000 1.002 41 L N -1.405 119.802 121.223 -0.026 0.000 2.547 41 L HA 0.322 4.662 4.340 -0.000 0.000 0.218 41 L C 1.360 178.222 176.870 -0.014 0.000 1.048 41 L CA 1.037 55.855 54.840 -0.038 0.000 0.859 41 L CB 0.055 42.063 42.059 -0.084 0.000 1.128 41 L HN 0.421 nan 8.230 nan 0.000 0.483 42 K N 0.439 120.837 120.400 -0.004 0.000 3.304 42 K HA -0.137 4.183 4.320 -0.000 0.000 0.274 42 K C -0.319 176.278 176.600 -0.003 0.000 1.258 42 K CA 0.364 56.656 56.287 0.007 0.000 0.811 42 K CB -1.011 31.496 32.500 0.012 0.000 1.453 42 K HN 0.262 nan 8.250 nan 0.000 0.527 43 D N 0.069 120.457 120.400 -0.021 0.000 2.267 43 D HA 0.013 4.653 4.640 -0.000 0.000 0.258 43 D C 1.158 177.448 176.300 -0.018 0.000 1.207 43 D CA 0.851 54.837 54.000 -0.023 0.000 0.954 43 D CB -0.241 40.529 40.800 -0.049 0.000 0.975 43 D HN 0.158 nan 8.370 nan 0.000 0.371 44 T N 0.211 114.746 114.554 -0.032 0.000 2.810 44 T HA 0.338 4.688 4.350 -0.000 0.000 0.277 44 T C 0.651 175.313 174.700 -0.063 0.000 0.973 44 T CA -0.581 61.481 62.100 -0.063 0.000 0.949 44 T CB 0.916 69.743 68.868 -0.070 0.000 1.075 44 T HN 0.273 nan 8.240 nan 0.000 0.537 45 L N -0.447 120.699 121.223 -0.127 0.000 3.898 45 L HA -0.204 4.136 4.340 -0.000 0.000 0.407 45 L C 0.782 177.635 176.870 -0.028 0.000 1.207 45 L CA 1.489 56.287 54.840 -0.071 0.000 0.931 45 L CB -1.121 40.930 42.059 -0.014 0.000 2.014 45 L HN 0.826 nan 8.230 nan 0.000 0.858 46 K N -2.246 118.135 120.400 -0.032 0.000 3.019 46 K HA 0.122 4.442 4.320 -0.000 0.000 0.192 46 K C 1.476 178.088 176.600 0.020 0.000 1.680 46 K CA 0.313 56.604 56.287 0.008 0.000 1.375 46 K CB 0.225 32.733 32.500 0.013 0.000 1.968 46 K HN 0.186 nan 8.250 nan 0.000 0.624 47 K N 1.331 121.732 120.400 0.001 0.000 2.026 47 K HA -0.015 4.305 4.320 -0.000 0.000 0.208 47 K C 2.147 178.796 176.600 0.082 0.000 1.048 47 K CA 1.487 57.810 56.287 0.061 0.000 0.929 47 K CB 0.040 32.594 32.500 0.090 0.000 0.713 47 K HN 0.070 nan 8.250 nan 0.000 0.439 48 M N 1.461 120.968 119.600 -0.155 0.000 2.065 48 M HA -0.264 4.216 4.480 -0.000 0.000 0.259 48 M C 1.848 178.247 176.300 0.165 0.000 1.069 48 M CA 1.856 57.045 55.300 -0.184 0.000 1.110 48 M CB -0.494 31.820 32.600 -0.476 0.000 1.328 48 M HN 0.185 nan 8.290 nan 0.000 0.405 49 Q N 0.021 119.894 119.800 0.123 0.000 2.045 49 Q HA -0.263 4.077 4.340 -0.000 0.000 0.206 49 Q C 2.182 178.295 176.000 0.189 0.000 0.991 49 Q CA 2.002 57.912 55.803 0.179 0.000 0.851 49 Q CB -0.577 28.217 28.738 0.093 0.000 0.911 49 Q HN 0.565 nan 8.270 nan 0.000 0.418 50 K N 0.365 120.844 120.400 0.130 0.000 2.044 50 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 50 K C 1.953 178.616 176.600 0.104 0.000 1.049 50 K CA 1.439 57.786 56.287 0.100 0.000 0.927 50 K CB -0.264 32.281 32.500 0.075 0.000 0.713 50 K HN 0.076 nan 8.250 nan 0.000 0.443 51 F N 0.464 120.389 119.950 -0.042 0.000 2.091 51 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 51 F C 1.568 177.211 175.800 -0.262 0.000 1.103 51 F CA 1.691 59.575 58.000 -0.192 0.000 1.228 51 F CB -0.300 38.512 39.000 -0.314 0.000 0.984 51 F HN -0.003 nan 8.300 nan 0.000 0.477 52 F N 0.421 120.620 119.950 0.416 0.000 2.615 52 F HA 0.311 4.838 4.527 -0.000 0.000 0.297 52 F C 1.453 177.325 175.800 0.119 0.000 1.124 52 F CA 0.639 58.799 58.000 0.266 0.000 1.451 52 F CB -0.791 38.327 39.000 0.197 0.000 1.103 52 F HN 0.060 nan 8.300 nan 0.000 0.569 53 G N 1.743 110.678 108.800 0.225 0.000 2.940 53 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.273 53 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.273 53 G C -0.924 174.057 174.900 0.135 0.000 1.030 53 G CA -0.352 44.828 45.100 0.133 0.000 1.066 53 G HN 0.269 nan 8.290 nan 0.000 0.466 54 L N 1.940 123.230 121.223 0.113 0.000 2.801 54 L HA 0.595 4.935 4.340 -0.000 0.000 0.264 54 L C -2.280 174.627 176.870 0.061 0.000 1.086 54 L CA -2.348 52.544 54.840 0.086 0.000 0.920 54 L CB 1.993 44.110 42.059 0.097 0.000 1.529 54 L HN 0.238 nan 8.230 nan 0.000 0.399 55 P HA 0.088 nan 4.420 nan 0.000 0.265 55 P C -1.169 176.152 177.300 0.035 0.000 1.222 55 P CA -0.017 63.102 63.100 0.032 0.000 0.767 55 P CB 0.236 31.949 31.700 0.021 0.000 0.801 56 Q N 1.519 121.339 119.800 0.034 0.000 3.254 56 Q HA 0.022 4.362 4.340 -0.000 0.000 0.315 56 Q C 1.239 177.253 176.000 0.025 0.000 1.405 56 Q CA 0.023 55.846 55.803 0.033 0.000 0.966 56 Q CB -0.197 28.561 28.738 0.032 0.000 1.706 56 Q HN 0.573 nan 8.270 nan 0.000 0.525 57 T N -3.446 111.121 114.554 0.023 0.000 2.904 57 T HA -0.015 4.335 4.350 -0.000 0.000 0.267 57 T C 1.536 176.248 174.700 0.021 0.000 1.059 57 T CA 0.985 63.096 62.100 0.019 0.000 1.137 57 T CB 0.022 68.900 68.868 0.016 0.000 0.879 57 T HN 0.622 nan 8.240 nan 0.000 0.467 58 G N 2.163 110.976 108.800 0.022 0.000 2.176 58 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.253 58 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.253 58 G C 0.123 175.041 174.900 0.029 0.000 0.979 58 G CA 0.785 45.900 45.100 0.025 0.000 0.641 58 G HN 1.077 nan 8.290 nan 0.000 0.530 59 D N -1.923 118.490 120.400 0.021 0.000 3.486 59 D HA 0.091 4.731 4.640 -0.000 0.000 0.294 59 D C 0.876 177.182 176.300 0.010 0.000 1.593 59 D CA -0.450 53.561 54.000 0.019 0.000 0.776 59 D CB -0.803 40.009 40.800 0.020 0.000 1.353 59 D HN 0.296 nan 8.370 nan 0.000 0.608 60 L N 0.917 122.144 121.223 0.007 0.000 2.737 60 L HA 0.276 4.616 4.340 -0.000 0.000 0.236 60 L C 0.003 176.868 176.870 -0.008 0.000 1.219 60 L CA 0.558 55.400 54.840 0.003 0.000 1.021 60 L CB -0.647 41.416 42.059 0.008 0.000 1.291 60 L HN -0.040 nan 8.230 nan 0.000 0.470 61 D N 0.648 121.042 120.400 -0.009 0.000 2.204 61 D HA -0.358 4.282 4.640 -0.000 0.000 0.189 61 D C 2.109 178.393 176.300 -0.027 0.000 1.006 61 D CA 2.280 56.268 54.000 -0.021 0.000 0.855 61 D CB -0.099 40.694 40.800 -0.012 0.000 0.946 61 D HN 0.603 nan 8.370 nan 0.000 0.448 62 Q N 0.283 120.073 119.800 -0.016 0.000 2.045 62 Q HA -0.345 3.995 4.340 -0.000 0.000 0.215 62 Q C 1.866 177.851 176.000 -0.024 0.000 1.026 62 Q CA 1.959 57.753 55.803 -0.015 0.000 0.885 62 Q CB -0.785 27.949 28.738 -0.007 0.000 0.984 62 Q HN 0.437 nan 8.270 nan 0.000 0.414 63 N N -0.487 118.199 118.700 -0.023 0.000 2.333 63 N HA -0.093 4.647 4.740 -0.000 0.000 0.178 63 N C 1.793 177.271 175.510 -0.052 0.000 1.018 63 N CA 1.222 54.255 53.050 -0.028 0.000 0.882 63 N CB 0.201 38.680 38.487 -0.013 0.000 0.984 63 N HN 0.359 nan 8.380 nan 0.000 0.434 64 T N 0.669 115.190 114.554 -0.055 0.000 2.851 64 T HA 0.012 4.362 4.350 -0.000 0.000 0.262 64 T C 1.972 176.582 174.700 -0.150 0.000 1.043 64 T CA 0.429 62.475 62.100 -0.090 0.000 1.140 64 T CB -0.136 68.697 68.868 -0.058 0.000 0.872 64 T HN 0.206 nan 8.240 nan 0.000 0.446 65 I N 0.883 121.386 120.570 -0.113 0.000 2.335 65 I HA -0.125 4.045 4.170 -0.000 0.000 0.251 65 I C 2.461 178.491 176.117 -0.145 0.000 1.129 65 I CA 1.680 62.904 61.300 -0.126 0.000 1.402 65 I CB -0.212 37.747 38.000 -0.068 0.000 1.069 65 I HN 0.436 nan 8.210 nan 0.000 0.424 66 E N -0.147 119.982 120.200 -0.118 0.000 2.017 66 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 66 E C 1.999 178.494 176.600 -0.175 0.000 0.997 66 E CA 2.234 58.568 56.400 -0.109 0.000 0.804 66 E CB -0.146 29.511 29.700 -0.071 0.000 0.757 66 E HN 0.486 nan 8.360 nan 0.000 0.448 67 T N 1.375 115.789 114.554 -0.233 0.000 2.737 67 T HA -0.200 4.150 4.350 -0.000 0.000 0.269 67 T C 1.861 176.276 174.700 -0.475 0.000 1.040 67 T CA 1.691 63.571 62.100 -0.367 0.000 1.142 67 T CB -0.220 68.353 68.868 -0.491 0.000 0.861 67 T HN 0.247 nan 8.240 nan 0.000 0.456 68 M N 0.359 119.646 119.600 -0.523 0.000 2.446 68 M HA -0.028 4.452 4.480 -0.000 0.000 0.263 68 M C 2.332 178.413 176.300 -0.365 0.000 1.066 68 M CA 1.261 56.099 55.300 -0.770 0.000 1.087 68 M CB -0.251 31.960 32.600 -0.648 0.000 1.406 68 M HN 0.174 nan 8.290 nan 0.000 0.459 69 R N 0.266 120.643 120.500 -0.206 0.000 2.189 69 R HA 0.066 4.406 4.340 -0.000 0.000 0.203 69 R C 0.250 176.514 176.300 -0.060 0.000 1.012 69 R CA 0.165 56.214 56.100 -0.084 0.000 1.015 69 R CB 0.104 30.368 30.300 -0.061 0.000 0.938 69 R HN 0.276 nan 8.270 nan 0.000 0.472 70 K N 3.350 123.691 120.400 -0.098 0.000 2.511 70 K HA 0.046 4.366 4.320 -0.000 0.000 0.280 70 K C -2.273 174.302 176.600 -0.042 0.000 1.008 70 K CA -1.059 55.188 56.287 -0.067 0.000 1.050 70 K CB -0.339 32.101 32.500 -0.100 0.000 0.889 70 K HN 0.033 nan 8.250 nan 0.000 0.484 71 P HA -0.078 nan 4.420 nan 0.000 0.260 71 P C -0.214 177.017 177.300 -0.115 0.000 1.172 71 P CA 0.583 63.612 63.100 -0.117 0.000 0.760 71 P CB 0.326 31.908 31.700 -0.197 0.000 0.773 72 R N 2.313 122.742 120.500 -0.118 0.000 2.869 72 R HA 0.622 4.961 4.340 -0.000 0.000 0.263 72 R C -0.709 175.532 176.300 -0.097 0.000 1.066 72 R CA -1.013 55.019 56.100 -0.114 0.000 0.960 72 R CB 0.303 30.520 30.300 -0.139 0.000 1.221 72 R HN 0.416 nan 8.270 nan 0.000 0.474 73 C N 0.559 119.796 119.300 -0.105 0.000 2.689 73 C HA 0.443 4.903 4.460 -0.000 0.000 0.409 73 C C 1.829 176.972 174.990 0.255 0.000 1.293 73 C CA 0.595 59.623 59.018 0.016 0.000 2.136 73 C CB 0.252 28.017 27.740 0.042 0.000 2.719 73 C HN 0.943 nan 8.230 nan 0.000 0.644 74 G N 3.239 112.186 108.800 0.245 0.000 2.985 74 G HA2 0.083 4.043 3.960 -0.000 0.000 0.209 74 G HA3 0.083 4.043 3.960 -0.000 0.000 0.209 74 G C 0.351 175.334 174.900 0.137 0.000 1.165 74 G CA -0.035 45.223 45.100 0.263 0.000 0.776 74 G HN 0.783 nan 8.290 nan 0.000 0.541 75 N N 0.987 119.760 118.700 0.121 0.000 2.483 75 N HA 0.395 5.135 4.740 -0.000 0.000 0.269 75 N C -2.475 173.075 175.510 0.067 0.000 1.209 75 N CA -1.259 51.688 53.050 -0.172 0.000 0.969 75 N CB 1.100 39.178 38.487 -0.681 0.000 1.173 75 N HN -0.028 nan 8.380 nan 0.000 0.475 76 P HA 0.201 nan 4.420 nan 0.000 0.274 76 P C -0.238 177.055 177.300 -0.013 0.000 1.256 76 P CA -0.148 62.963 63.100 0.018 0.000 0.795 76 P CB 0.751 32.468 31.700 0.029 0.000 1.038 77 D N -1.232 119.025 120.400 -0.238 0.000 2.422 77 D HA 0.037 4.677 4.640 -0.000 0.000 0.218 77 D C 0.193 176.382 176.300 -0.186 0.000 1.047 77 D CA 0.489 54.297 54.000 -0.320 0.000 0.885 77 D CB -0.027 40.157 40.800 -1.027 0.000 1.035 77 D HN 0.002 nan 8.370 nan 0.000 0.502 78 V N 2.156 121.867 119.914 -0.338 0.000 2.485 78 V HA 0.252 4.372 4.120 -0.000 0.000 0.287 78 V C 0.589 176.660 176.094 -0.039 0.000 1.022 78 V CA -0.590 61.611 62.300 -0.165 0.000 1.067 78 V CB 0.446 32.113 31.823 -0.260 0.000 0.967 78 V HN 0.169 nan 8.190 nan 0.000 0.479 79 A N 6.017 128.850 122.820 0.023 0.000 2.561 79 A HA 0.162 4.482 4.320 -0.000 0.000 0.234 79 A C 0.932 178.545 177.584 0.048 0.000 1.055 79 A CA 0.745 52.805 52.037 0.038 0.000 0.756 79 A CB -0.366 18.658 19.000 0.039 0.000 0.986 79 A HN 1.526 nan 8.150 nan 0.000 0.505 80 N N 0.683 119.412 118.700 0.049 0.000 2.527 80 N HA -0.268 4.472 4.740 -0.000 0.000 0.293 80 N C -1.019 174.580 175.510 0.148 0.000 1.283 80 N CA 1.061 54.147 53.050 0.060 0.000 0.702 80 N CB -0.697 37.810 38.487 0.033 0.000 0.937 80 N HN 1.241 nan 8.380 nan 0.000 0.536 81 Y N 3.036 123.314 120.300 -0.038 0.000 2.681 81 Y HA 0.392 4.942 4.550 -0.000 0.000 0.280 81 Y C -1.608 174.281 175.900 -0.019 0.000 1.079 81 Y CA -0.779 57.304 58.100 -0.029 0.000 1.292 81 Y CB -0.182 38.255 38.460 -0.039 0.000 1.126 81 Y HN 0.540 nan 8.280 nan 0.000 0.553 82 N N 1.458 120.052 118.700 -0.177 0.000 2.697 82 N HA 0.278 5.018 4.740 -0.000 0.000 0.272 82 N C -0.506 174.915 175.510 -0.148 0.000 1.381 82 N CA -0.395 52.549 53.050 -0.177 0.000 0.797 82 N CB 1.519 39.991 38.487 -0.025 0.000 1.523 82 N HN 0.414 nan 8.380 nan 0.000 0.518 83 F N 0.717 120.488 119.950 -0.297 0.000 2.505 83 F HA 0.443 4.970 4.527 -0.000 0.000 0.289 83 F C -0.087 175.492 175.800 -0.369 0.000 1.101 83 F CA 0.128 57.878 58.000 -0.416 0.000 1.446 83 F CB 0.164 38.776 39.000 -0.646 0.000 1.123 83 F HN 0.241 nan 8.300 nan 0.000 0.564 84 F N 2.220 122.204 119.950 0.056 0.000 2.389 84 F HA 0.427 4.954 4.527 -0.000 0.000 0.337 84 F C -1.792 173.917 175.800 -0.151 0.000 1.112 84 F CA -3.082 54.866 58.000 -0.087 0.000 1.192 84 F CB -0.647 38.306 39.000 -0.077 0.000 1.185 84 F HN -0.186 nan 8.300 nan 0.000 0.552 85 P HA 0.343 nan 4.420 nan 0.000 0.272 85 P C -1.006 176.275 177.300 -0.033 0.000 1.230 85 P CA -0.392 62.683 63.100 -0.041 0.000 0.788 85 P CB 0.619 32.287 31.700 -0.054 0.000 0.949 86 R N -1.098 119.362 120.500 -0.068 0.000 2.712 86 R HA 0.756 5.096 4.340 -0.000 0.000 0.272 86 R C -1.325 174.901 176.300 -0.123 0.000 1.032 86 R CA -1.193 54.847 56.100 -0.100 0.000 0.874 86 R CB 1.023 31.275 30.300 -0.080 0.000 1.256 86 R HN 0.055 nan 8.270 nan 0.000 0.468 87 K N 0.009 120.303 120.400 -0.177 0.000 2.352 87 K HA 0.476 4.796 4.320 -0.000 0.000 0.240 87 K C -2.082 174.404 176.600 -0.190 0.000 1.017 87 K CA -2.230 53.956 56.287 -0.168 0.000 0.851 87 K CB 1.460 33.857 32.500 -0.171 0.000 1.261 87 K HN 0.306 nan 8.250 nan 0.000 0.451 88 P HA -0.133 nan 4.420 nan 0.000 0.218 88 P C -0.989 176.180 177.300 -0.219 0.000 1.149 88 P CA 1.199 64.199 63.100 -0.166 0.000 0.817 88 P CB 0.197 31.809 31.700 -0.145 0.000 0.785 89 K N -3.799 116.453 120.400 -0.246 0.000 2.711 89 K HA 0.198 4.518 4.320 -0.000 0.000 0.294 89 K C -1.626 174.880 176.600 -0.155 0.000 1.037 89 K CA -0.998 55.142 56.287 -0.244 0.000 0.858 89 K CB -0.049 32.209 32.500 -0.404 0.000 1.521 89 K HN -0.232 nan 8.250 nan 0.000 0.386 90 W N 2.100 123.503 121.300 0.171 0.000 2.308 90 W HA 0.087 4.747 4.660 -0.000 0.000 0.324 90 W C 0.365 176.933 176.519 0.082 0.000 1.387 90 W CA -0.098 57.321 57.345 0.123 0.000 1.250 90 W CB 0.468 30.006 29.460 0.130 0.000 1.257 90 W HN 0.626 nan 8.180 nan 0.000 0.554 91 D N 2.062 122.633 120.400 0.287 0.000 2.392 91 D HA -0.101 4.539 4.640 -0.000 0.000 0.228 91 D C 0.731 177.117 176.300 0.143 0.000 1.003 91 D CA 1.071 55.165 54.000 0.156 0.000 0.917 91 D CB 0.082 40.947 40.800 0.109 0.000 0.890 91 D HN 0.413 nan 8.370 nan 0.000 0.532 92 K N -0.957 119.555 120.400 0.186 0.000 2.378 92 K HA 0.395 4.715 4.320 -0.000 0.000 0.244 92 K C 0.009 176.650 176.600 0.069 0.000 1.039 92 K CA -0.741 55.595 56.287 0.082 0.000 0.863 92 K CB 1.184 33.690 32.500 0.010 0.000 1.326 92 K HN -0.408 nan 8.250 nan 0.000 0.460 93 N N -0.349 118.339 118.700 -0.020 0.000 2.181 93 N HA 0.035 4.775 4.740 -0.000 0.000 0.207 93 N C -0.720 174.661 175.510 -0.215 0.000 1.182 93 N CA 0.221 53.222 53.050 -0.083 0.000 0.893 93 N CB 0.819 39.280 38.487 -0.043 0.000 1.032 93 N HN 0.486 nan 8.380 nan 0.000 0.513 94 Q N 1.244 120.927 119.800 -0.195 0.000 2.509 94 Q HA 0.310 4.650 4.340 -0.000 0.000 0.236 94 Q C -0.731 175.093 176.000 -0.293 0.000 1.073 94 Q CA -0.348 55.315 55.803 -0.234 0.000 0.867 94 Q CB 0.871 29.520 28.738 -0.148 0.000 1.181 94 Q HN 0.059 nan 8.270 nan 0.000 0.526 95 I N 1.831 122.144 120.570 -0.428 0.000 2.577 95 I HA 0.359 4.529 4.170 -0.000 0.000 0.300 95 I C 0.702 176.639 176.117 -0.301 0.000 0.990 95 I CA -0.358 60.651 61.300 -0.484 0.000 1.283 95 I CB 1.375 39.003 38.000 -0.621 0.000 1.411 95 I HN 0.421 nan 8.210 nan 0.000 0.515 96 T N 2.528 116.913 114.554 -0.280 0.000 2.881 96 T HA 0.690 5.040 4.350 -0.000 0.000 0.290 96 T C -0.846 173.789 174.700 -0.109 0.000 1.000 96 T CA -0.614 61.388 62.100 -0.164 0.000 0.978 96 T CB 1.655 70.416 68.868 -0.177 0.000 0.997 96 T HN 0.520 nan 8.240 nan 0.000 0.443 97 Y N 0.683 120.844 120.300 -0.231 0.000 2.633 97 Y HA 0.898 5.448 4.550 -0.000 0.000 0.339 97 Y C -0.544 175.291 175.900 -0.107 0.000 1.045 97 Y CA -1.727 56.275 58.100 -0.165 0.000 1.098 97 Y CB 1.664 40.050 38.460 -0.124 0.000 1.296 97 Y HN 1.035 nan 8.280 nan 0.000 0.494 98 R N 1.630 122.047 120.500 -0.139 0.000 2.604 98 R HA 0.587 4.927 4.340 -0.000 0.000 0.270 98 R C -2.202 174.076 176.300 -0.037 0.000 1.052 98 R CA -0.733 55.234 56.100 -0.221 0.000 0.902 98 R CB 1.717 31.917 30.300 -0.168 0.000 1.233 98 R HN 0.926 nan 8.270 nan 0.000 0.455 99 I N 6.274 126.822 120.570 -0.036 0.000 2.291 99 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 99 I C 0.991 177.061 176.117 -0.078 0.000 1.050 99 I CA -0.255 61.032 61.300 -0.021 0.000 1.245 99 I CB 1.235 39.242 38.000 0.012 0.000 1.405 99 I HN 0.651 nan 8.210 nan 0.000 0.478 100 I N 4.334 124.894 120.570 -0.017 0.000 3.427 100 I HA 0.182 4.352 4.170 -0.000 0.000 0.288 100 I C 1.159 177.300 176.117 0.040 0.000 1.249 100 I CA 0.258 61.570 61.300 0.020 0.000 1.421 100 I CB 0.316 38.354 38.000 0.064 0.000 1.086 100 I HN 0.638 nan 8.210 nan 0.000 0.448 101 G N -0.633 108.191 108.800 0.040 0.000 2.660 101 G HA2 0.621 4.581 3.960 -0.000 0.000 0.294 101 G HA3 0.621 4.581 3.960 -0.000 0.000 0.294 101 G C -1.909 173.045 174.900 0.089 0.000 1.369 101 G CA -0.221 44.974 45.100 0.159 0.000 0.912 101 G HN -0.106 nan 8.290 nan 0.000 0.479 102 Y N -1.116 119.249 120.300 0.109 0.000 2.609 102 Y HA 0.671 5.221 4.550 -0.000 0.000 0.342 102 Y C 0.413 175.917 175.900 -0.659 0.000 1.058 102 Y CA -0.777 57.155 58.100 -0.280 0.000 1.055 102 Y CB 2.705 41.143 38.460 -0.037 0.000 1.292 102 Y HN 0.593 nan 8.280 nan 0.000 0.476 103 T N 1.869 115.941 114.554 -0.803 0.000 2.837 103 T HA 0.323 4.673 4.350 -0.000 0.000 0.285 103 T C -2.190 172.429 174.700 -0.134 0.000 0.984 103 T CA -2.307 59.517 62.100 -0.459 0.000 1.049 103 T CB 1.025 69.641 68.868 -0.420 0.000 0.947 103 T HN 0.350 nan 8.240 nan 0.000 0.472 104 P HA 0.052 nan 4.420 nan 0.000 0.236 104 P C 0.320 177.628 177.300 0.014 0.000 1.172 104 P CA 0.572 63.669 63.100 -0.006 0.000 0.759 104 P CB 0.148 31.851 31.700 0.004 0.000 0.843 105 D N -1.104 119.313 120.400 0.029 0.000 2.339 105 D HA 0.171 4.811 4.640 -0.000 0.000 0.217 105 D C 0.366 176.703 176.300 0.062 0.000 1.050 105 D CA 0.534 54.570 54.000 0.060 0.000 0.856 105 D CB 0.301 41.158 40.800 0.095 0.000 0.922 105 D HN 0.209 nan 8.370 nan 0.000 0.518 106 L N 1.371 122.615 121.223 0.034 0.000 2.588 106 L HA 0.122 4.462 4.340 -0.000 0.000 0.263 106 L C -0.342 176.535 176.870 0.012 0.000 0.935 106 L CA -1.048 53.818 54.840 0.042 0.000 0.891 106 L CB 2.623 44.696 42.059 0.023 0.000 1.318 106 L HN -0.094 nan 8.230 nan 0.000 0.409 107 D N 2.680 123.097 120.400 0.029 0.000 2.390 107 D HA 0.020 4.660 4.640 -0.000 0.000 0.236 107 D C -2.096 174.161 176.300 -0.071 0.000 1.189 107 D CA -1.011 52.970 54.000 -0.031 0.000 0.887 107 D CB 1.327 42.115 40.800 -0.018 0.000 1.198 107 D HN 0.191 nan 8.370 nan 0.000 0.444 108 P HA -0.144 nan 4.420 nan 0.000 0.215 108 P C 1.272 178.556 177.300 -0.027 0.000 1.153 108 P CA 1.286 64.234 63.100 -0.253 0.000 0.853 108 P CB 0.131 31.610 31.700 -0.369 0.000 0.788 109 E N -1.087 119.094 120.200 -0.031 0.000 2.085 109 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 109 E C 1.795 178.438 176.600 0.072 0.000 0.994 109 E CA 1.601 58.018 56.400 0.028 0.000 0.801 109 E CB -0.390 29.301 29.700 -0.014 0.000 0.743 109 E HN 0.239 nan 8.360 nan 0.000 0.453 110 T N 0.393 114.989 114.554 0.070 0.000 2.639 110 T HA -0.126 4.223 4.350 -0.000 0.000 0.261 110 T C 2.040 176.761 174.700 0.035 0.000 1.053 110 T CA 1.210 63.371 62.100 0.101 0.000 1.158 110 T CB -0.348 68.620 68.868 0.167 0.000 0.863 110 T HN -0.032 nan 8.240 nan 0.000 0.413 111 V N 2.334 122.251 119.914 0.004 0.000 2.233 111 V HA -0.303 3.817 4.120 -0.000 0.000 0.252 111 V C 2.381 178.398 176.094 -0.129 0.000 1.063 111 V CA 2.226 64.448 62.300 -0.130 0.000 1.032 111 V CB -0.812 31.082 31.823 0.117 0.000 0.645 111 V HN 0.448 nan 8.190 nan 0.000 0.446 112 D N -0.219 120.305 120.400 0.207 0.000 2.137 112 D HA -0.234 4.406 4.640 -0.000 0.000 0.189 112 D C 2.075 178.529 176.300 0.257 0.000 0.998 112 D CA 1.813 56.020 54.000 0.344 0.000 0.839 112 D CB -0.725 40.296 40.800 0.369 0.000 0.962 112 D HN 0.519 nan 8.370 nan 0.000 0.446 113 D N 0.209 120.718 120.400 0.183 0.000 2.133 113 D HA -0.203 4.437 4.640 -0.000 0.000 0.192 113 D C 1.920 178.310 176.300 0.150 0.000 1.001 113 D CA 1.769 55.870 54.000 0.169 0.000 0.844 113 D CB -0.087 40.790 40.800 0.127 0.000 0.944 113 D HN 0.145 nan 8.370 nan 0.000 0.447 114 A N 0.039 122.887 122.820 0.047 0.000 1.908 114 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 114 A C 2.129 179.775 177.584 0.105 0.000 1.181 114 A CA 1.236 53.293 52.037 0.034 0.000 0.627 114 A CB -0.957 17.958 19.000 -0.142 0.000 0.818 114 A HN 0.245 nan 8.150 nan 0.000 0.445 115 F N 0.015 120.014 119.950 0.080 0.000 2.084 115 F HA -0.022 4.505 4.527 -0.000 0.000 0.296 115 F C 2.871 178.702 175.800 0.051 0.000 1.111 115 F CA 0.266 58.274 58.000 0.014 0.000 1.224 115 F CB -1.289 37.790 39.000 0.132 0.000 0.991 115 F HN 0.274 nan 8.300 nan 0.000 0.471 116 A N 0.704 123.758 122.820 0.390 0.000 1.884 116 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 116 A C 2.378 180.148 177.584 0.311 0.000 1.197 116 A CA 2.278 54.535 52.037 0.366 0.000 0.637 116 A CB -0.921 18.280 19.000 0.335 0.000 0.827 116 A HN 0.376 nan 8.150 nan 0.000 0.450 117 R N -0.619 120.057 120.500 0.294 0.000 2.159 117 R HA -0.084 4.256 4.340 -0.000 0.000 0.237 117 R C 2.381 178.903 176.300 0.370 0.000 1.131 117 R CA 1.080 57.390 56.100 0.349 0.000 0.982 117 R CB -0.519 29.992 30.300 0.352 0.000 0.868 117 R HN 0.558 nan 8.270 nan 0.000 0.453 118 A N 0.965 123.876 122.820 0.152 0.000 1.898 118 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 118 A C 1.790 179.373 177.584 -0.001 0.000 1.181 118 A CA 1.056 52.978 52.037 -0.193 0.000 0.620 118 A CB -0.471 18.227 19.000 -0.502 0.000 0.819 118 A HN 0.150 nan 8.150 nan 0.000 0.442 119 F N 0.032 120.057 119.950 0.125 0.000 2.186 119 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 119 F C 2.560 178.497 175.800 0.227 0.000 1.090 119 F CA 1.343 59.303 58.000 -0.068 0.000 1.307 119 F CB -0.789 37.880 39.000 -0.552 0.000 1.019 119 F HN 0.336 nan 8.300 nan 0.000 0.489 120 Q N 0.270 120.301 119.800 0.386 0.000 2.096 120 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 120 Q C 2.288 178.419 176.000 0.218 0.000 0.982 120 Q CA 1.873 57.863 55.803 0.311 0.000 0.850 120 Q CB -0.208 28.683 28.738 0.254 0.000 0.901 120 Q HN 0.262 nan 8.270 nan 0.000 0.422 121 V N -0.522 119.449 119.914 0.095 0.000 2.370 121 V HA -0.298 3.822 4.120 -0.000 0.000 0.252 121 V C 1.460 177.387 176.094 -0.278 0.000 1.068 121 V CA 2.175 64.379 62.300 -0.160 0.000 1.061 121 V CB -0.666 30.910 31.823 -0.413 0.000 0.656 121 V HN 0.502 nan 8.190 nan 0.000 0.455 122 W N -0.660 120.803 121.300 0.272 0.000 2.574 122 W HA 0.038 4.697 4.660 -0.000 0.000 0.282 122 W C 2.739 179.395 176.519 0.228 0.000 1.197 122 W CA 0.628 58.130 57.345 0.262 0.000 1.376 122 W CB -0.471 29.188 29.460 0.331 0.000 1.091 122 W HN 0.012 nan 8.180 nan 0.000 0.569 123 S N 0.956 116.944 115.700 0.481 0.000 2.378 123 S HA -0.265 4.204 4.470 -0.000 0.000 0.221 123 S C 1.192 175.903 174.600 0.184 0.000 1.037 123 S CA 1.833 60.188 58.200 0.260 0.000 1.069 123 S CB -1.008 62.332 63.200 0.233 0.000 1.006 123 S HN 0.179 nan 8.310 nan 0.000 0.423 124 D N 0.451 120.950 120.400 0.165 0.000 3.305 124 D HA -0.155 4.485 4.640 -0.000 0.000 0.191 124 D C 1.332 177.695 176.300 0.104 0.000 1.175 124 D CA 1.685 55.752 54.000 0.113 0.000 0.927 124 D CB -0.360 40.493 40.800 0.087 0.000 0.871 124 D HN 0.510 nan 8.370 nan 0.000 0.498 125 V N -3.702 116.296 119.914 0.140 0.000 3.070 125 V HA 0.447 4.567 4.120 -0.000 0.000 0.345 125 V C 0.106 176.296 176.094 0.160 0.000 1.403 125 V CA 0.339 62.722 62.300 0.139 0.000 1.155 125 V CB 0.381 32.292 31.823 0.147 0.000 1.140 125 V HN 0.119 nan 8.190 nan 0.000 0.505 126 T N -3.432 111.205 114.554 0.140 0.000 2.693 126 T HA 0.528 4.878 4.350 -0.000 0.000 0.304 126 T C -2.949 171.786 174.700 0.058 0.000 1.471 126 T CA -0.332 61.838 62.100 0.117 0.000 0.993 126 T CB 1.517 70.462 68.868 0.128 0.000 1.554 126 T HN -0.033 nan 8.240 nan 0.000 0.496 127 P HA 0.318 nan 4.420 nan 0.000 0.261 127 P C 0.058 177.305 177.300 -0.088 0.000 1.352 127 P CA -0.290 62.808 63.100 -0.004 0.000 0.891 127 P CB -0.090 31.626 31.700 0.026 0.000 1.383 128 L N 0.671 121.796 121.223 -0.164 0.000 2.453 128 L HA 0.173 4.513 4.340 -0.000 0.000 0.272 128 L C 1.037 177.622 176.870 -0.476 0.000 1.182 128 L CA 0.255 54.855 54.840 -0.401 0.000 0.858 128 L CB 0.153 41.877 42.059 -0.557 0.000 1.120 128 L HN -0.150 nan 8.230 nan 0.000 0.474 129 R N 2.820 122.956 120.500 -0.606 0.000 2.473 129 R HA 0.432 4.772 4.340 -0.000 0.000 0.303 129 R C -1.384 174.567 176.300 -0.581 0.000 1.002 129 R CA -0.513 55.312 56.100 -0.458 0.000 0.884 129 R CB 1.280 31.448 30.300 -0.222 0.000 1.173 129 R HN 0.273 nan 8.270 nan 0.000 0.464 130 F N 0.778 120.599 119.950 -0.215 0.000 2.379 130 F HA 0.485 5.012 4.527 -0.000 0.000 0.332 130 F C 0.510 176.246 175.800 -0.107 0.000 1.096 130 F CA -0.387 57.403 58.000 -0.350 0.000 1.105 130 F CB 1.912 40.407 39.000 -0.842 0.000 1.189 130 F HN 0.281 nan 8.300 nan 0.000 0.515 131 S N 1.591 117.381 115.700 0.150 0.000 2.572 131 S HA 0.443 4.913 4.470 -0.000 0.000 0.274 131 S C -0.943 173.590 174.600 -0.112 0.000 1.150 131 S CA -1.098 57.152 58.200 0.084 0.000 0.944 131 S CB 1.913 65.098 63.200 -0.026 0.000 1.071 131 S HN 0.655 nan 8.310 nan 0.000 0.479 132 R N 3.069 123.402 120.500 -0.278 0.000 2.234 132 R HA 0.474 4.814 4.340 -0.000 0.000 0.324 132 R C -0.396 175.597 176.300 -0.511 0.000 1.054 132 R CA -0.439 55.182 56.100 -0.799 0.000 0.912 132 R CB 0.196 30.142 30.300 -0.591 0.000 1.030 132 R HN 0.847 nan 8.270 nan 0.000 0.455 133 I N 2.678 122.948 120.570 -0.501 0.000 2.433 133 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 133 I C -0.646 175.272 176.117 -0.331 0.000 1.001 133 I CA -0.826 60.287 61.300 -0.312 0.000 1.119 133 I CB 1.899 39.790 38.000 -0.182 0.000 1.289 133 I HN 0.793 nan 8.210 nan 0.000 0.438 134 H N 3.371 122.399 119.070 -0.069 0.000 2.543 134 H HA 0.317 4.873 4.556 -0.000 0.000 0.269 134 H C -0.951 174.359 175.328 -0.030 0.000 1.005 134 H CA 0.243 56.266 56.048 -0.041 0.000 1.146 134 H CB 0.097 29.854 29.762 -0.008 0.000 1.353 134 H HN 0.707 nan 8.280 nan 0.000 0.595 135 D N -0.929 119.495 120.400 0.040 0.000 2.947 135 D HA 0.453 5.093 4.640 -0.000 0.000 0.224 135 D C 0.154 176.453 176.300 -0.001 0.000 1.230 135 D CA 0.440 54.458 54.000 0.030 0.000 0.871 135 D CB 1.366 42.191 40.800 0.042 0.000 1.671 135 D HN 0.311 nan 8.370 nan 0.000 0.507 136 G N 1.827 110.629 108.800 0.004 0.000 2.681 136 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.220 136 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.220 136 G C -0.698 174.194 174.900 -0.014 0.000 1.353 136 G CA -0.759 44.339 45.100 -0.004 0.000 0.872 136 G HN 0.500 nan 8.290 nan 0.000 0.557 137 E N 0.839 121.029 120.200 -0.016 0.000 2.152 137 E HA 0.544 4.894 4.350 -0.000 0.000 0.285 137 E C 0.825 177.402 176.600 -0.038 0.000 1.043 137 E CA 0.479 56.868 56.400 -0.018 0.000 0.839 137 E CB 1.167 30.861 29.700 -0.008 0.000 1.069 137 E HN 0.960 nan 8.360 nan 0.000 0.399 138 A N 3.637 126.428 122.820 -0.048 0.000 2.257 138 A HA 0.207 4.527 4.320 -0.000 0.000 0.289 138 A C 0.553 178.095 177.584 -0.070 0.000 1.095 138 A CA -0.328 51.660 52.037 -0.081 0.000 0.836 138 A CB 0.469 19.410 19.000 -0.099 0.000 1.111 138 A HN 0.538 nan 8.150 nan 0.000 0.497 139 D N -0.365 119.947 120.400 -0.147 0.000 2.097 139 D HA -0.005 4.634 4.640 -0.000 0.000 0.197 139 D C 0.125 176.401 176.300 -0.040 0.000 0.984 139 D CA 1.308 55.188 54.000 -0.198 0.000 0.826 139 D CB -0.078 40.314 40.800 -0.681 0.000 0.973 139 D HN 0.463 nan 8.370 nan 0.000 0.460 140 I N 1.612 122.150 120.570 -0.054 0.000 2.359 140 I HA 0.206 4.376 4.170 -0.000 0.000 0.284 140 I C -0.493 175.659 176.117 0.058 0.000 1.018 140 I CA -0.400 60.925 61.300 0.041 0.000 1.173 140 I CB 0.996 38.995 38.000 -0.001 0.000 1.326 140 I HN -0.092 nan 8.210 nan 0.000 0.462 141 M N 7.238 126.884 119.600 0.076 0.000 2.108 141 M HA 0.488 4.968 4.480 -0.000 0.000 0.354 141 M C -0.342 176.024 176.300 0.111 0.000 1.229 141 M CA -0.234 55.114 55.300 0.081 0.000 1.081 141 M CB 1.385 34.040 32.600 0.092 0.000 1.606 141 M HN 0.417 nan 8.290 nan 0.000 0.467 142 I N 3.263 123.876 120.570 0.071 0.000 2.359 142 I HA 0.409 4.579 4.170 -0.000 0.000 0.294 142 I C -0.063 176.110 176.117 0.094 0.000 0.987 142 I CA -0.355 60.975 61.300 0.049 0.000 1.225 142 I CB 1.338 39.236 38.000 -0.169 0.000 1.366 142 I HN 0.768 nan 8.210 nan 0.000 0.466 143 N N 4.047 122.825 118.700 0.131 0.000 2.732 143 N HA 0.582 5.322 4.740 -0.000 0.000 0.259 143 N C -1.732 173.818 175.510 0.066 0.000 1.402 143 N CA -0.560 52.581 53.050 0.152 0.000 0.829 143 N CB 1.976 40.524 38.487 0.102 0.000 1.495 143 N HN 0.232 nan 8.380 nan 0.000 0.511 144 F N -0.188 119.844 119.950 0.137 0.000 2.556 144 F HA 0.812 5.339 4.527 -0.000 0.000 0.327 144 F C 0.911 176.769 175.800 0.096 0.000 1.059 144 F CA -0.150 57.941 58.000 0.151 0.000 0.953 144 F CB 2.286 41.373 39.000 0.146 0.000 1.227 144 F HN 0.532 nan 8.300 nan 0.000 0.478 145 G N 1.085 110.063 108.800 0.297 0.000 2.579 145 G HA2 0.518 4.478 3.960 -0.000 0.000 0.292 145 G HA3 0.518 4.478 3.960 -0.000 0.000 0.292 145 G C -1.752 173.377 174.900 0.380 0.000 1.484 145 G CA -1.107 44.149 45.100 0.261 0.000 0.813 145 G HN 0.527 nan 8.290 nan 0.000 0.515 146 R N -0.777 119.965 120.500 0.403 0.000 2.606 146 R HA 0.501 4.841 4.340 -0.000 0.000 0.249 146 R C -0.235 176.411 176.300 0.576 0.000 1.127 146 R CA -0.645 55.724 56.100 0.449 0.000 1.133 146 R CB 0.668 31.262 30.300 0.491 0.000 1.243 146 R HN 0.589 nan 8.270 nan 0.000 0.558 147 W N 1.186 122.672 121.300 0.309 0.000 2.579 147 W HA -0.111 4.549 4.660 -0.000 0.000 0.335 147 W C 0.786 177.408 176.519 0.171 0.000 1.143 147 W CA 0.135 57.629 57.345 0.248 0.000 1.323 147 W CB -0.459 29.098 29.460 0.162 0.000 1.161 147 W HN 0.598 nan 8.180 nan 0.000 0.567 148 E N 1.614 121.994 120.200 0.300 0.000 2.228 148 E HA -0.299 4.051 4.350 -0.000 0.000 0.213 148 E C 0.543 177.185 176.600 0.070 0.000 1.282 148 E CA 1.163 57.619 56.400 0.092 0.000 0.707 148 E CB -1.708 28.046 29.700 0.090 0.000 1.150 148 E HN 0.593 nan 8.360 nan 0.000 0.362 149 H N -0.096 119.036 119.070 0.104 0.000 3.001 149 H HA 0.419 4.975 4.556 -0.000 0.000 0.248 149 H C 1.442 176.809 175.328 0.064 0.000 1.663 149 H CA 0.527 56.628 56.048 0.090 0.000 1.258 149 H CB -0.477 29.327 29.762 0.070 0.000 1.547 149 H HN 0.504 nan 8.280 nan 0.000 0.557 150 G N 2.760 111.518 108.800 -0.070 0.000 2.267 150 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.257 150 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.257 150 G C 0.576 175.454 174.900 -0.037 0.000 0.998 150 G CA 0.488 45.570 45.100 -0.031 0.000 0.620 150 G HN 0.620 nan 8.290 nan 0.000 0.529 151 D N -0.223 120.115 120.400 -0.104 0.000 2.369 151 D HA 0.415 5.055 4.640 -0.000 0.000 0.211 151 D C 1.875 178.162 176.300 -0.021 0.000 1.077 151 D CA 0.795 54.864 54.000 0.114 0.000 0.842 151 D CB -0.405 40.709 40.800 0.523 0.000 0.947 151 D HN 1.577 nan 8.370 nan 0.000 0.509 152 G N -0.073 108.618 108.800 -0.182 0.000 2.205 152 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.261 152 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.261 152 G C -0.317 174.340 174.900 -0.406 0.000 0.980 152 G CA 0.085 44.980 45.100 -0.342 0.000 0.632 152 G HN 0.379 nan 8.290 nan 0.000 0.533 153 Y N 2.361 122.600 120.300 -0.102 0.000 2.944 153 Y HA 0.424 4.974 4.550 -0.000 0.000 0.335 153 Y C -1.725 174.104 175.900 -0.119 0.000 1.075 153 Y CA -2.403 55.657 58.100 -0.066 0.000 1.240 153 Y CB 1.160 39.633 38.460 0.021 0.000 1.167 153 Y HN 0.075 nan 8.280 nan 0.000 0.555 154 P HA 0.007 nan 4.420 nan 0.000 0.269 154 P C -0.362 176.982 177.300 0.072 0.000 1.215 154 P CA 0.203 63.336 63.100 0.053 0.000 0.780 154 P CB 1.122 32.915 31.700 0.155 0.000 0.898 155 F N 0.918 120.984 119.950 0.192 0.000 2.403 155 F HA 0.266 4.793 4.527 -0.000 0.000 0.326 155 F C 1.004 176.692 175.800 -0.188 0.000 1.099 155 F CA -0.230 57.761 58.000 -0.014 0.000 1.036 155 F CB 0.214 39.163 39.000 -0.085 0.000 1.336 155 F HN 0.274 nan 8.300 nan 0.000 0.497 156 D N -0.439 119.848 120.400 -0.189 0.000 2.513 156 D HA 0.438 5.078 4.640 -0.000 0.000 0.295 156 D C 0.361 176.081 176.300 -0.966 0.000 1.202 156 D CA -0.267 53.352 54.000 -0.634 0.000 0.849 156 D CB 0.240 40.949 40.800 -0.152 0.000 1.116 156 D HN 0.790 nan 8.370 nan 0.000 0.502 157 G N 1.504 109.346 108.800 -1.596 0.000 2.668 157 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.266 157 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.266 157 G C -0.042 174.639 174.900 -0.365 0.000 1.328 157 G CA -0.105 44.545 45.100 -0.749 0.000 0.911 157 G HN 0.815 nan 8.290 nan 0.000 0.567 158 K N 0.801 121.097 120.400 -0.173 0.000 2.489 158 K HA 0.321 4.641 4.320 -0.000 0.000 0.278 158 K C 0.701 177.193 176.600 -0.180 0.000 1.000 158 K CA 0.620 56.808 56.287 -0.165 0.000 1.012 158 K CB 0.079 32.515 32.500 -0.108 0.000 0.903 158 K HN 0.792 nan 8.250 nan 0.000 0.485 159 D N 1.725 122.010 120.400 -0.192 0.000 3.856 159 D HA -0.242 4.398 4.640 -0.000 0.000 0.276 159 D C 0.816 176.999 176.300 -0.195 0.000 2.073 159 D CA 1.621 55.526 54.000 -0.159 0.000 1.163 159 D CB -1.299 39.439 40.800 -0.103 0.000 0.937 159 D HN 0.978 nan 8.370 nan 0.000 1.140 160 G N -0.594 108.122 108.800 -0.141 0.000 2.609 160 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.288 160 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.288 160 G C 0.097 174.947 174.900 -0.084 0.000 1.211 160 G CA 0.415 45.477 45.100 -0.064 0.000 0.963 160 G HN 0.725 nan 8.290 nan 0.000 0.541 161 L N 1.791 122.988 121.223 -0.043 0.000 2.380 161 L HA 0.413 4.753 4.340 -0.000 0.000 0.273 161 L C 1.662 178.389 176.870 -0.238 0.000 1.138 161 L CA -0.425 54.404 54.840 -0.017 0.000 0.832 161 L CB 0.961 43.112 42.059 0.154 0.000 1.124 161 L HN 0.490 nan 8.230 nan 0.000 0.454 162 L N 2.265 123.337 121.223 -0.252 0.000 2.467 162 L HA 0.391 4.731 4.340 -0.000 0.000 0.213 162 L C 0.720 177.449 176.870 -0.235 0.000 1.053 162 L CA 0.415 55.062 54.840 -0.321 0.000 0.847 162 L CB 0.348 42.194 42.059 -0.354 0.000 1.075 162 L HN 0.824 nan 8.230 nan 0.000 0.479 163 A N -0.962 121.763 122.820 -0.158 0.000 2.483 163 A HA 0.612 4.932 4.320 -0.000 0.000 0.306 163 A C -1.567 176.054 177.584 0.062 0.000 1.137 163 A CA -0.392 51.562 52.037 -0.138 0.000 0.626 163 A CB 1.139 20.009 19.000 -0.216 0.000 1.352 163 A HN 0.415 nan 8.150 nan 0.000 0.508 164 H N -2.491 116.522 119.070 -0.095 0.000 2.969 164 H HA 0.737 5.293 4.556 -0.000 0.000 0.304 164 H C -1.010 174.026 175.328 -0.487 0.000 1.400 164 H CA -0.686 55.204 56.048 -0.263 0.000 1.182 164 H CB 1.043 30.614 29.762 -0.319 0.000 1.865 164 H HN 2.018 nan 8.280 nan 0.000 0.512 165 A N 1.697 124.232 122.820 -0.476 0.000 2.540 165 A HA 0.534 4.854 4.320 -0.000 0.000 0.297 165 A C -1.889 175.334 177.584 -0.602 0.000 1.056 165 A CA -0.772 50.966 52.037 -0.499 0.000 0.700 165 A CB 1.155 20.083 19.000 -0.121 0.000 1.280 165 A HN 0.400 nan 8.150 nan 0.000 0.398 166 F N 1.810 121.601 119.950 -0.264 0.000 2.396 166 F HA 0.575 5.102 4.527 -0.000 0.000 0.343 166 F C 1.253 176.976 175.800 -0.128 0.000 1.104 166 F CA 0.335 58.209 58.000 -0.210 0.000 1.161 166 F CB 1.254 40.144 39.000 -0.185 0.000 1.146 166 F HN 0.805 nan 8.300 nan 0.000 0.522 167 A N 4.179 127.019 122.820 0.033 0.000 2.536 167 A HA 0.251 4.571 4.320 -0.000 0.000 0.234 167 A C -2.358 175.134 177.584 -0.153 0.000 1.076 167 A CA -1.044 50.959 52.037 -0.056 0.000 0.769 167 A CB -0.709 18.244 19.000 -0.078 0.000 1.020 167 A HN 0.500 nan 8.150 nan 0.000 0.508 168 P HA 0.395 nan 4.420 nan 0.000 0.265 168 P C 0.495 177.425 177.300 -0.617 0.000 1.193 168 P CA 1.223 63.747 63.100 -0.959 0.000 0.765 168 P CB 0.749 31.487 31.700 -1.604 0.000 0.823 169 G N 1.310 109.822 108.800 -0.480 0.000 2.325 169 G HA2 0.369 4.329 3.960 -0.000 0.000 0.295 169 G HA3 0.369 4.329 3.960 -0.000 0.000 0.295 169 G C -1.063 173.808 174.900 -0.049 0.000 1.274 169 G CA -0.489 44.489 45.100 -0.204 0.000 0.857 169 G HN 0.376 nan 8.290 nan 0.000 0.499 170 T N -0.341 114.191 114.554 -0.037 0.000 2.849 170 T HA 0.616 4.966 4.350 -0.000 0.000 0.276 170 T C 1.615 176.277 174.700 -0.062 0.000 0.971 170 T CA 1.184 63.281 62.100 -0.006 0.000 0.949 170 T CB 0.719 69.579 68.868 -0.012 0.000 1.093 170 T HN 2.359 nan 8.240 nan 0.000 0.545 171 G N 0.186 108.952 108.800 -0.056 0.000 2.672 171 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.332 171 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.332 171 G C 1.200 175.997 174.900 -0.172 0.000 1.213 171 G CA 0.600 45.631 45.100 -0.115 0.000 0.980 171 G HN 0.721 nan 8.290 nan 0.000 0.548 172 V N 3.592 123.277 119.914 -0.383 0.000 2.759 172 V HA 0.221 4.341 4.120 -0.000 0.000 0.256 172 V C 2.348 178.245 176.094 -0.329 0.000 1.080 172 V CA 1.615 63.602 62.300 -0.522 0.000 1.101 172 V CB -0.976 30.113 31.823 -1.223 0.000 0.698 172 V HN 1.442 nan 8.190 nan 0.000 0.477 173 G N -0.341 108.323 108.800 -0.226 0.000 2.163 173 G HA2 0.271 4.231 3.960 -0.000 0.000 0.239 173 G HA3 0.271 4.231 3.960 -0.000 0.000 0.239 173 G C 1.251 176.249 174.900 0.162 0.000 1.148 173 G CA 0.454 45.531 45.100 -0.039 0.000 0.880 173 G HN 1.073 nan 8.290 nan 0.000 0.466 174 G N 2.349 111.273 108.800 0.207 0.000 2.320 174 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.242 174 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.242 174 G C 0.401 175.435 174.900 0.223 0.000 1.033 174 G CA 0.493 45.802 45.100 0.349 0.000 0.620 174 G HN 0.896 nan 8.290 nan 0.000 0.517 175 D N 1.412 121.927 120.400 0.192 0.000 2.548 175 D HA 0.446 5.085 4.640 -0.000 0.000 0.231 175 D C 0.362 176.670 176.300 0.012 0.000 1.142 175 D CA 1.118 55.204 54.000 0.143 0.000 0.866 175 D CB 0.916 41.830 40.800 0.190 0.000 1.190 175 D HN 0.329 nan 8.370 nan 0.000 0.469 176 S N 1.226 116.928 115.700 0.003 0.000 2.605 176 S HA 0.374 4.844 4.470 -0.000 0.000 0.308 176 S C -0.647 173.876 174.600 -0.129 0.000 1.113 176 S CA -0.768 57.345 58.200 -0.145 0.000 1.049 176 S CB 1.047 64.254 63.200 0.011 0.000 1.001 176 S HN 0.364 nan 8.310 nan 0.000 0.480 177 H N 1.258 120.159 119.070 -0.283 0.000 2.492 177 H HA 0.566 5.122 4.556 -0.000 0.000 0.345 177 H C -1.216 173.740 175.328 -0.620 0.000 1.136 177 H CA -0.820 55.061 56.048 -0.278 0.000 1.202 177 H CB 1.263 31.011 29.762 -0.025 0.000 1.524 177 H HN 0.434 nan 8.280 nan 0.000 0.506 178 F N 0.435 120.249 119.950 -0.227 0.000 2.522 178 F HA 0.123 4.649 4.527 -0.000 0.000 0.324 178 F C 0.340 176.007 175.800 -0.220 0.000 1.077 178 F CA -1.041 56.734 58.000 -0.375 0.000 0.944 178 F CB 1.281 39.718 39.000 -0.938 0.000 1.175 178 F HN 0.496 nan 8.300 nan 0.000 0.468 179 D N 1.506 121.754 120.400 -0.254 0.000 2.348 179 D HA -0.005 4.635 4.640 -0.000 0.000 0.253 179 D C 0.452 176.922 176.300 0.284 0.000 1.161 179 D CA 0.279 53.994 54.000 -0.476 0.000 0.876 179 D CB 1.136 41.316 40.800 -1.033 0.000 1.160 179 D HN 0.608 nan 8.370 nan 0.000 0.459 180 D N 2.066 122.635 120.400 0.283 0.000 2.317 180 D HA -0.094 4.546 4.640 -0.000 0.000 0.211 180 D C 0.509 176.927 176.300 0.197 0.000 0.966 180 D CA 0.512 54.734 54.000 0.370 0.000 0.876 180 D CB 0.310 41.293 40.800 0.304 0.000 0.927 180 D HN 0.327 nan 8.370 nan 0.000 0.519 181 D N 0.229 120.661 120.400 0.052 0.000 2.328 181 D HA 0.014 4.654 4.640 -0.000 0.000 0.226 181 D C 0.461 176.679 176.300 -0.136 0.000 1.066 181 D CA 0.265 54.250 54.000 -0.025 0.000 0.861 181 D CB 0.204 40.968 40.800 -0.059 0.000 0.912 181 D HN 0.205 nan 8.370 nan 0.000 0.521 182 E N 0.177 120.241 120.200 -0.227 0.000 2.385 182 E HA 0.230 4.580 4.350 -0.000 0.000 0.254 182 E C -0.158 176.116 176.600 -0.543 0.000 1.228 182 E CA -0.754 55.325 56.400 -0.534 0.000 0.956 182 E CB 0.920 29.942 29.700 -1.130 0.000 1.116 182 E HN -0.065 nan 8.360 nan 0.000 0.507 183 L N 1.916 122.770 121.223 -0.616 0.000 2.387 183 L HA 0.325 4.665 4.340 -0.000 0.000 0.259 183 L C -1.551 175.052 176.870 -0.444 0.000 1.050 183 L CA -0.556 54.040 54.840 -0.406 0.000 0.922 183 L CB -0.134 41.733 42.059 -0.320 0.000 1.280 183 L HN 0.350 nan 8.230 nan 0.000 0.449 184 W N 4.218 125.503 121.300 -0.025 0.000 2.216 184 W HA 0.551 5.211 4.660 -0.000 0.000 0.326 184 W C 0.842 177.324 176.519 -0.061 0.000 1.319 184 W CA 0.280 57.611 57.345 -0.023 0.000 1.213 184 W CB 0.977 30.441 29.460 0.006 0.000 1.171 184 W HN 0.665 nan 8.180 nan 0.000 0.557 185 T N -1.184 113.470 114.554 0.167 0.000 2.731 185 T HA 0.374 4.724 4.350 -0.000 0.000 0.300 185 T C -0.211 174.502 174.700 0.022 0.000 1.283 185 T CA -1.011 61.107 62.100 0.030 0.000 1.005 185 T CB 0.892 69.718 68.868 -0.071 0.000 1.420 185 T HN 0.368 nan 8.240 nan 0.000 0.503 186 L N 1.017 122.202 121.223 -0.062 0.000 2.645 186 L HA 0.390 4.730 4.340 -0.000 0.000 0.234 186 L C 1.906 178.741 176.870 -0.058 0.000 1.165 186 L CA 0.796 55.605 54.840 -0.051 0.000 0.944 186 L CB -0.939 41.037 42.059 -0.139 0.000 1.149 186 L HN 1.234 nan 8.230 nan 0.000 0.446 187 G N 0.373 109.078 108.800 -0.159 0.000 2.424 187 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.207 187 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.207 187 G C 0.437 174.957 174.900 -0.632 0.000 1.061 187 G CA -0.363 44.437 45.100 -0.500 0.000 0.657 187 G HN 0.450 nan 8.290 nan 0.000 0.508 188 E N 1.420 121.417 120.200 -0.337 0.000 2.663 188 E HA 0.505 4.855 4.350 -0.000 0.000 0.240 188 E C 0.715 177.247 176.600 -0.114 0.000 1.227 188 E CA 0.287 56.564 56.400 -0.205 0.000 1.528 188 E CB 0.442 30.113 29.700 -0.049 0.000 1.472 188 E HN 1.517 nan 8.360 nan 0.000 0.433 189 G N 1.493 110.207 108.800 -0.144 0.000 2.603 189 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.686 189 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.686 189 G C -0.534 174.347 174.900 -0.030 0.000 1.286 189 G CA -0.941 44.115 45.100 -0.072 0.000 0.871 189 G HN 0.374 nan 8.290 nan 0.000 0.568 190 Q N -1.140 118.675 119.800 0.024 0.000 2.414 190 Q HA 0.402 4.742 4.340 -0.000 0.000 0.288 190 Q C -0.174 175.917 176.000 0.152 0.000 1.086 190 Q CA 0.138 55.986 55.803 0.076 0.000 0.943 190 Q CB 0.624 29.414 28.738 0.087 0.000 1.282 190 Q HN 0.938 nan 8.270 nan 0.000 0.438 191 V N 4.380 124.359 119.914 0.108 0.000 2.487 191 V HA 0.450 4.570 4.120 -0.000 0.000 0.298 191 V C -0.881 175.312 176.094 0.165 0.000 1.028 191 V CA -0.728 61.617 62.300 0.074 0.000 0.860 191 V CB 1.992 33.785 31.823 -0.050 0.000 0.991 191 V HN 0.644 nan 8.190 nan 0.000 0.427 192 V N 5.179 125.204 119.914 0.186 0.000 2.483 192 V HA 0.501 4.621 4.120 -0.000 0.000 0.297 192 V C -0.029 176.165 176.094 0.168 0.000 1.027 192 V CA -0.807 61.609 62.300 0.192 0.000 0.855 192 V CB 1.842 33.809 31.823 0.241 0.000 0.995 192 V HN 0.848 nan 8.190 nan 0.000 0.424 193 R N 3.608 124.199 120.500 0.152 0.000 2.202 193 R HA 0.601 4.941 4.340 -0.000 0.000 0.334 193 R C -0.641 175.680 176.300 0.035 0.000 1.036 193 R CA -0.211 55.912 56.100 0.038 0.000 0.878 193 R CB 1.222 31.496 30.300 -0.044 0.000 1.067 193 R HN 0.584 nan 8.270 nan 0.000 0.457 194 V N 4.877 124.785 119.914 -0.009 0.000 3.083 194 V HA 0.150 4.270 4.120 -0.000 0.000 0.306 194 V C 0.839 176.948 176.094 0.025 0.000 1.077 194 V CA 0.195 62.499 62.300 0.006 0.000 1.073 194 V CB 1.688 33.462 31.823 -0.081 0.000 1.081 194 V HN 0.968 nan 8.190 nan 0.000 0.474 195 K N 1.317 121.766 120.400 0.083 0.000 2.735 195 K HA 0.150 4.470 4.320 -0.000 0.000 0.197 195 K C -0.371 176.317 176.600 0.148 0.000 1.468 195 K CA -0.190 56.179 56.287 0.138 0.000 1.109 195 K CB 0.151 32.802 32.500 0.251 0.000 1.732 195 K HN 0.489 nan 8.250 nan 0.000 0.541 196 Y N 1.988 122.338 120.300 0.083 0.000 2.359 196 Y HA 0.677 5.226 4.550 -0.000 0.000 0.334 196 Y C 0.523 176.456 175.900 0.055 0.000 1.058 196 Y CA -0.712 57.421 58.100 0.055 0.000 1.244 196 Y CB 0.702 39.117 38.460 -0.075 0.000 1.187 196 Y HN 0.505 nan 8.280 nan 0.000 0.510 197 G N 2.456 111.241 108.800 -0.025 0.000 2.497 197 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.686 197 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.686 197 G C -1.149 173.541 174.900 -0.350 0.000 1.288 197 G CA -0.977 43.946 45.100 -0.295 0.000 0.899 197 G HN 1.192 nan 8.290 nan 0.000 0.608 198 N N -0.126 118.338 118.700 -0.393 0.000 2.292 198 N HA 0.481 5.221 4.740 -0.000 0.000 0.242 198 N C 1.053 176.392 175.510 -0.285 0.000 1.243 198 N CA 1.636 54.521 53.050 -0.274 0.000 0.851 198 N CB 0.746 39.101 38.487 -0.220 0.000 1.093 198 N HN 2.588 nan 8.380 nan 0.000 0.450 199 A N -0.211 122.503 122.820 -0.177 0.000 2.996 199 A HA -0.226 4.094 4.320 -0.000 0.000 0.257 199 A C 1.294 178.781 177.584 -0.161 0.000 1.394 199 A CA 0.860 52.807 52.037 -0.150 0.000 0.820 199 A CB -2.303 16.609 19.000 -0.146 0.000 1.054 199 A HN 0.969 nan 8.150 nan 0.000 0.619 200 D N 0.007 120.321 120.400 -0.144 0.000 2.265 200 D HA -0.089 4.551 4.640 -0.000 0.000 0.208 200 D C 1.556 177.798 176.300 -0.097 0.000 0.977 200 D CA 1.935 55.869 54.000 -0.110 0.000 0.871 200 D CB -0.415 40.342 40.800 -0.073 0.000 0.925 200 D HN 0.796 nan 8.370 nan 0.000 0.485 201 G N -0.400 108.333 108.800 -0.112 0.000 2.662 201 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.212 201 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.212 201 G C 0.674 175.450 174.900 -0.206 0.000 1.141 201 G CA -0.226 44.792 45.100 -0.138 0.000 0.797 201 G HN 0.165 nan 8.290 nan 0.000 0.531 202 E N -0.217 119.877 120.200 -0.177 0.000 2.392 202 E HA 0.377 4.727 4.350 -0.000 0.000 0.259 202 E C -0.725 175.755 176.600 -0.199 0.000 1.108 202 E CA -0.419 55.864 56.400 -0.195 0.000 0.916 202 E CB 0.378 30.020 29.700 -0.095 0.000 0.989 202 E HN 0.297 nan 8.360 nan 0.000 0.432 203 Y N 0.099 120.350 120.300 -0.082 0.000 2.397 203 Y HA 0.053 4.603 4.550 -0.000 0.000 0.335 203 Y C 0.789 176.576 175.900 -0.188 0.000 1.213 203 Y CA -0.583 57.450 58.100 -0.112 0.000 1.391 203 Y CB 0.426 38.828 38.460 -0.098 0.000 1.293 203 Y HN 0.405 nan 8.280 nan 0.000 0.557 204 c N 2.433 120.962 118.600 -0.118 0.000 2.745 204 c HA 0.133 4.703 4.570 -0.000 0.000 0.387 204 c C 0.595 174.400 174.090 -0.475 0.000 1.312 204 c CA -0.445 55.642 56.329 -0.403 0.000 2.204 204 c CB -0.150 41.919 42.510 -0.736 0.000 2.686 204 c HN 0.714 nan 8.230 nan 0.000 0.705 205 K N 1.459 121.586 120.400 -0.455 0.000 2.530 205 K HA 0.483 4.803 4.320 -0.000 0.000 0.230 205 K C -1.498 175.090 176.600 -0.020 0.000 1.002 205 K CA -0.003 56.165 56.287 -0.198 0.000 1.014 205 K CB -0.281 32.225 32.500 0.011 0.000 1.286 205 K HN 0.370 nan 8.250 nan 0.000 0.480 206 F N 4.400 124.474 119.950 0.208 0.000 2.421 206 F HA 0.493 5.020 4.527 -0.000 0.000 0.337 206 F C -1.609 174.281 175.800 0.150 0.000 1.105 206 F CA -2.572 55.550 58.000 0.203 0.000 1.049 206 F CB 0.734 39.805 39.000 0.118 0.000 1.139 206 F HN 0.396 nan 8.300 nan 0.000 0.479 207 P HA 0.393 nan 4.420 nan 0.000 0.278 207 P C -1.208 176.380 177.300 0.482 0.000 1.258 207 P CA -0.211 63.100 63.100 0.351 0.000 0.811 207 P CB 1.335 33.190 31.700 0.258 0.000 1.063 208 F N -0.273 119.834 119.950 0.262 0.000 2.620 208 F HA 0.667 5.194 4.527 -0.000 0.000 0.320 208 F C -1.572 174.167 175.800 -0.102 0.000 1.069 208 F CA -1.656 56.358 58.000 0.024 0.000 0.953 208 F CB 1.004 40.030 39.000 0.043 0.000 1.322 208 F HN 0.059 nan 8.300 nan 0.000 0.479 209 L N 3.682 124.822 121.223 -0.138 0.000 2.316 209 L HA 0.584 4.924 4.340 -0.000 0.000 0.280 209 L C -1.930 175.138 176.870 0.330 0.000 1.006 209 L CA -0.906 53.885 54.840 -0.082 0.000 0.836 209 L CB 0.779 42.581 42.059 -0.429 0.000 1.221 209 L HN 0.710 nan 8.230 nan 0.000 0.418 210 F N 5.336 125.461 119.950 0.293 0.000 2.529 210 F HA 0.452 4.979 4.527 -0.000 0.000 0.320 210 F C 0.732 176.710 175.800 0.295 0.000 1.118 210 F CA -0.553 57.681 58.000 0.391 0.000 0.915 210 F CB 1.114 40.426 39.000 0.519 0.000 1.161 210 F HN 0.605 nan 8.300 nan 0.000 0.445 211 N N 4.209 122.653 118.700 -0.427 0.000 2.725 211 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 211 N C 0.700 176.136 175.510 -0.122 0.000 1.031 211 N CA 1.315 54.145 53.050 -0.367 0.000 0.720 211 N CB -1.028 37.152 38.487 -0.511 0.000 0.930 211 N HN 1.433 nan 8.380 nan 0.000 0.543 212 G N -0.219 108.543 108.800 -0.063 0.000 2.356 212 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.296 212 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.296 212 G C -0.078 174.787 174.900 -0.057 0.000 1.022 212 G CA 1.250 46.325 45.100 -0.041 0.000 0.961 212 G HN 0.718 nan 8.290 nan 0.000 0.510 213 K N -0.558 119.805 120.400 -0.063 0.000 2.561 213 K HA 0.381 4.700 4.320 -0.000 0.000 0.254 213 K C -0.557 175.887 176.600 -0.259 0.000 0.942 213 K CA -0.712 55.465 56.287 -0.183 0.000 0.818 213 K CB 1.500 33.856 32.500 -0.239 0.000 1.306 213 K HN 0.216 nan 8.250 nan 0.000 0.435 214 E N 2.138 122.143 120.200 -0.325 0.000 2.231 214 E HA 0.245 4.595 4.350 -0.000 0.000 0.277 214 E C -1.340 174.909 176.600 -0.584 0.000 0.999 214 E CA -0.657 55.560 56.400 -0.305 0.000 0.827 214 E CB 1.140 30.776 29.700 -0.107 0.000 1.101 214 E HN 0.334 nan 8.360 nan 0.000 0.393 215 Y N 1.769 121.696 120.300 -0.622 0.000 2.326 215 Y HA 0.227 4.777 4.550 -0.000 0.000 0.331 215 Y C 0.724 176.254 175.900 -0.618 0.000 0.962 215 Y CA -0.622 56.999 58.100 -0.798 0.000 1.167 215 Y CB 1.199 38.747 38.460 -1.521 0.000 1.148 215 Y HN 0.488 nan 8.280 nan 0.000 0.463 216 N N 1.244 119.772 118.700 -0.287 0.000 2.280 216 N HA 0.036 4.776 4.740 -0.000 0.000 0.192 216 N C -0.189 174.819 175.510 -0.837 0.000 1.109 216 N CA 0.179 53.067 53.050 -0.270 0.000 0.855 216 N CB 0.676 39.076 38.487 -0.145 0.000 0.974 216 N HN 0.592 nan 8.380 nan 0.000 0.482 217 S N -1.177 113.977 115.700 -0.910 0.000 2.671 217 S HA 0.396 4.866 4.470 -0.000 0.000 0.277 217 S C -0.286 173.963 174.600 -0.586 0.000 1.165 217 S CA -0.772 56.734 58.200 -1.157 0.000 0.822 217 S CB 1.176 64.076 63.200 -0.500 0.000 1.150 217 S HN 0.068 nan 8.310 nan 0.000 0.479 218 c N 1.562 120.000 118.600 -0.271 0.000 2.676 218 c HA 0.757 5.327 4.570 -0.000 0.000 0.416 218 c C 1.053 175.046 174.090 -0.163 0.000 1.299 218 c CA 0.070 56.366 56.329 -0.055 0.000 2.048 218 c CB 0.126 42.664 42.510 0.046 0.000 2.713 218 c HN 0.938 nan 8.230 nan 0.000 0.624 219 T N 0.084 114.441 114.554 -0.329 0.000 2.865 219 T HA 0.419 4.769 4.350 -0.000 0.000 0.294 219 T C -0.084 174.476 174.700 -0.232 0.000 1.119 219 T CA -0.450 61.476 62.100 -0.290 0.000 1.007 219 T CB 1.384 70.004 68.868 -0.415 0.000 1.225 219 T HN 0.801 nan 8.240 nan 0.000 0.515 220 D N 0.768 121.163 120.400 -0.008 0.000 2.440 220 D HA 0.123 4.763 4.640 -0.000 0.000 0.216 220 D C 0.615 177.050 176.300 0.224 0.000 1.150 220 D CA -0.222 53.889 54.000 0.185 0.000 0.832 220 D CB -0.077 40.814 40.800 0.151 0.000 0.992 220 D HN 0.403 nan 8.370 nan 0.000 0.502 221 T N -0.439 114.203 114.554 0.147 0.000 2.934 221 T HA 0.349 4.699 4.350 -0.000 0.000 0.306 221 T C 1.456 176.342 174.700 0.310 0.000 1.042 221 T CA 1.862 64.088 62.100 0.210 0.000 1.145 221 T CB 0.409 69.379 68.868 0.170 0.000 0.982 221 T HN 0.522 nan 8.240 nan 0.000 0.544 222 G N 5.001 113.956 108.800 0.259 0.000 2.640 222 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.226 222 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.226 222 G C 0.338 175.307 174.900 0.116 0.000 1.222 222 G CA -0.046 45.164 45.100 0.183 0.000 0.729 222 G HN 0.772 nan 8.290 nan 0.000 0.516 223 R N 1.156 121.752 120.500 0.159 0.000 2.694 223 R HA 0.498 4.838 4.340 -0.000 0.000 0.268 223 R C 1.757 178.142 176.300 0.141 0.000 1.061 223 R CA 0.483 56.676 56.100 0.156 0.000 1.133 223 R CB 0.994 31.453 30.300 0.265 0.000 1.020 223 R HN 0.755 nan 8.270 nan 0.000 0.475 224 S N -0.757 115.021 115.700 0.130 0.000 2.506 224 S HA -0.034 4.436 4.470 -0.000 0.000 0.219 224 S C 0.473 175.140 174.600 0.112 0.000 1.031 224 S CA 0.142 58.405 58.200 0.106 0.000 0.911 224 S CB 0.272 63.522 63.200 0.084 0.000 0.812 224 S HN 0.600 nan 8.310 nan 0.000 0.497 225 D N 0.532 121.029 120.400 0.162 0.000 2.615 225 D HA 0.391 5.031 4.640 -0.000 0.000 0.236 225 D C 1.321 177.676 176.300 0.093 0.000 1.233 225 D CA 0.207 54.305 54.000 0.163 0.000 0.829 225 D CB -0.256 40.709 40.800 0.275 0.000 1.024 225 D HN 0.478 nan 8.370 nan 0.000 0.490 226 G N -0.136 108.706 108.800 0.071 0.000 2.302 226 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.263 226 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.263 226 G C 0.132 175.021 174.900 -0.018 0.000 0.995 226 G CA 0.132 45.218 45.100 -0.024 0.000 0.622 226 G HN 0.358 nan 8.290 nan 0.000 0.538 227 F N 0.545 120.601 119.950 0.176 0.000 2.563 227 F HA 0.507 5.034 4.527 -0.000 0.000 0.363 227 F C 0.912 176.925 175.800 0.355 0.000 1.123 227 F CA -0.367 57.798 58.000 0.276 0.000 1.307 227 F CB 0.506 39.671 39.000 0.275 0.000 1.115 227 F HN -0.023 nan 8.300 nan 0.000 0.592 228 L N 3.980 125.542 121.223 0.565 0.000 2.343 228 L HA 0.427 4.767 4.340 -0.000 0.000 0.275 228 L C -0.341 176.838 176.870 0.516 0.000 1.056 228 L CA -1.102 53.968 54.840 0.384 0.000 0.804 228 L CB 0.945 43.134 42.059 0.217 0.000 1.203 228 L HN 0.697 nan 8.230 nan 0.000 0.440 229 W N 2.055 123.388 121.300 0.054 0.000 2.988 229 W HA 0.685 5.345 4.660 -0.000 0.000 0.355 229 W C -1.568 174.809 176.519 -0.238 0.000 1.233 229 W CA -1.428 55.808 57.345 -0.181 0.000 1.176 229 W CB 1.183 30.368 29.460 -0.458 0.000 1.477 229 W HN 0.821 nan 8.180 nan 0.000 0.582 230 c N 0.050 118.442 118.600 -0.346 0.000 3.307 230 c HA 0.708 5.278 4.570 -0.000 0.000 0.333 230 c C 0.126 173.756 174.090 -0.767 0.000 1.291 230 c CA -0.421 55.395 56.329 -0.855 0.000 1.273 230 c CB 1.131 43.487 42.510 -0.256 0.000 1.580 230 c HN 0.942 nan 8.230 nan 0.000 0.481 231 S N 0.524 115.372 115.700 -1.419 0.000 2.586 231 S HA 0.462 4.932 4.470 -0.000 0.000 0.274 231 S C 0.613 174.997 174.600 -0.361 0.000 1.281 231 S CA 0.359 58.146 58.200 -0.688 0.000 1.035 231 S CB 1.163 63.987 63.200 -0.627 0.000 0.962 231 S HN 0.917 nan 8.310 nan 0.000 0.512 232 T N 2.125 116.607 114.554 -0.119 0.000 3.088 232 T HA 0.186 4.536 4.350 -0.000 0.000 0.259 232 T C 0.650 175.347 174.700 -0.005 0.000 1.122 232 T CA 1.141 63.194 62.100 -0.077 0.000 1.095 232 T CB -0.396 68.444 68.868 -0.047 0.000 0.930 232 T HN 0.965 nan 8.240 nan 0.000 0.508 233 T N -2.581 112.008 114.554 0.058 0.000 2.864 233 T HA 0.428 4.778 4.350 -0.000 0.000 0.299 233 T C 0.408 175.237 174.700 0.216 0.000 1.166 233 T CA -0.901 61.279 62.100 0.133 0.000 1.007 233 T CB 1.142 70.091 68.868 0.135 0.000 1.219 233 T HN -0.070 nan 8.240 nan 0.000 0.506 234 Y N 2.686 123.080 120.300 0.156 0.000 2.014 234 Y HA -0.084 4.466 4.550 -0.000 0.000 0.272 234 Y C 1.268 177.325 175.900 0.262 0.000 1.164 234 Y CA 2.254 60.480 58.100 0.209 0.000 1.114 234 Y CB -0.391 38.156 38.460 0.144 0.000 0.961 234 Y HN 0.839 nan 8.280 nan 0.000 0.489 235 N N 0.453 119.266 118.700 0.188 0.000 2.482 235 N HA 0.022 4.762 4.740 -0.000 0.000 0.242 235 N C 0.396 176.026 175.510 0.200 0.000 1.100 235 N CA -0.209 52.913 53.050 0.120 0.000 0.946 235 N CB -0.061 38.530 38.487 0.172 0.000 1.227 235 N HN 0.259 nan 8.380 nan 0.000 0.508 236 F N 3.012 123.017 119.950 0.091 0.000 2.186 236 F HA -0.038 4.489 4.527 -0.000 0.000 0.299 236 F C 2.000 177.874 175.800 0.123 0.000 1.090 236 F CA 1.313 59.392 58.000 0.133 0.000 1.307 236 F CB -0.117 39.029 39.000 0.243 0.000 1.019 236 F HN 0.598 nan 8.300 nan 0.000 0.489 237 E N 0.348 120.592 120.200 0.074 0.000 2.033 237 E HA -0.362 3.988 4.350 -0.000 0.000 0.199 237 E C 2.214 178.753 176.600 -0.101 0.000 1.011 237 E CA 2.075 58.443 56.400 -0.053 0.000 0.815 237 E CB -0.188 29.527 29.700 0.024 0.000 0.755 237 E HN 0.370 nan 8.360 nan 0.000 0.451 238 K N 0.309 120.694 120.400 -0.024 0.000 2.076 238 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 238 K C 1.502 178.083 176.600 -0.031 0.000 1.051 238 K CA 1.986 58.263 56.287 -0.018 0.000 0.949 238 K CB 0.098 32.613 32.500 0.025 0.000 0.726 238 K HN 0.097 nan 8.250 nan 0.000 0.443 239 D N -0.225 120.170 120.400 -0.008 0.000 2.197 239 D HA 0.062 4.702 4.640 -0.000 0.000 0.212 239 D C 1.054 177.323 176.300 -0.051 0.000 0.963 239 D CA 1.391 55.395 54.000 0.006 0.000 0.864 239 D CB -0.374 40.472 40.800 0.078 0.000 1.009 239 D HN 0.441 nan 8.370 nan 0.000 0.479 240 G N 1.227 109.927 108.800 -0.166 0.000 2.198 240 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 240 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 240 G C -0.080 174.905 174.900 0.141 0.000 1.042 240 G CA 0.295 45.158 45.100 -0.395 0.000 0.791 240 G HN 0.293 nan 8.290 nan 0.000 0.502 241 K N -0.362 120.247 120.400 0.348 0.000 2.244 241 K HA 0.727 5.047 4.320 -0.000 0.000 0.260 241 K C -0.096 176.704 176.600 0.333 0.000 0.951 241 K CA -0.894 55.554 56.287 0.268 0.000 0.826 241 K CB 1.359 33.913 32.500 0.091 0.000 1.108 241 K HN 0.563 nan 8.250 nan 0.000 0.433 242 Y N -0.999 119.291 120.300 -0.016 0.000 2.744 242 Y HA 0.823 5.373 4.550 -0.000 0.000 0.330 242 Y C -0.427 175.316 175.900 -0.262 0.000 1.263 242 Y CA -1.261 56.726 58.100 -0.188 0.000 1.065 242 Y CB 1.015 39.297 38.460 -0.297 0.000 1.306 242 Y HN 0.594 nan 8.280 nan 0.000 0.459 243 G N -0.168 108.425 108.800 -0.346 0.000 2.606 243 G HA2 0.559 4.519 3.960 -0.000 0.000 0.300 243 G HA3 0.559 4.519 3.960 -0.000 0.000 0.300 243 G C -2.426 172.155 174.900 -0.531 0.000 1.360 243 G CA -1.123 43.666 45.100 -0.518 0.000 0.783 243 G HN 0.515 nan 8.290 nan 0.000 0.484 244 F N -0.290 119.302 119.950 -0.597 0.000 2.425 244 F HA 0.513 5.040 4.527 -0.000 0.000 0.331 244 F C 0.680 176.384 175.800 -0.161 0.000 1.085 244 F CA -0.556 57.056 58.000 -0.646 0.000 1.028 244 F CB 1.795 39.545 39.000 -2.083 0.000 1.177 244 F HN 0.334 nan 8.300 nan 0.000 0.487 245 c N 3.846 122.627 118.600 0.303 0.000 2.415 245 c HA 0.376 4.946 4.570 -0.000 0.000 0.369 245 c C -1.990 172.365 174.090 0.443 0.000 1.279 245 c CA -1.347 55.168 56.329 0.310 0.000 1.886 245 c CB 0.038 42.691 42.510 0.239 0.000 2.468 245 c HN 0.456 nan 8.230 nan 0.000 0.553 246 P HA 0.117 nan 4.420 nan 0.000 0.269 246 P C -0.377 176.992 177.300 0.115 0.000 1.217 246 P CA 0.591 63.762 63.100 0.120 0.000 0.783 246 P CB 0.283 32.018 31.700 0.059 0.000 0.898 247 H N 1.373 120.304 119.070 -0.232 0.000 3.249 247 H HA -0.021 4.535 4.556 -0.000 0.000 0.327 247 H C 0.597 175.812 175.328 -0.187 0.000 1.498 247 H CA -0.175 55.801 56.048 -0.120 0.000 1.637 247 H CB 1.217 30.974 29.762 -0.009 0.000 2.475 247 H HN 0.522 nan 8.280 nan 0.000 0.370 248 E N 2.526 122.535 120.200 -0.319 0.000 2.409 248 E HA -0.036 4.314 4.350 -0.000 0.000 0.198 248 E C 1.218 177.783 176.600 -0.059 0.000 1.024 248 E CA 0.890 57.183 56.400 -0.178 0.000 0.861 248 E CB 0.009 29.651 29.700 -0.096 0.000 0.788 248 E HN 0.453 nan 8.360 nan 0.000 0.521 249 A N 0.716 123.601 122.820 0.109 0.000 2.238 249 A HA 0.207 4.527 4.320 -0.000 0.000 0.208 249 A C 1.990 179.612 177.584 0.064 0.000 1.177 249 A CA 0.229 52.365 52.037 0.165 0.000 0.804 249 A CB -0.170 19.029 19.000 0.331 0.000 0.823 249 A HN 0.237 nan 8.150 nan 0.000 0.482 250 L N -2.470 118.791 121.223 0.063 0.000 2.588 250 L HA 0.415 4.755 4.340 -0.000 0.000 0.194 250 L C 0.382 177.402 176.870 0.249 0.000 1.070 250 L CA 0.168 55.029 54.840 0.035 0.000 0.852 250 L CB 0.217 42.335 42.059 0.099 0.000 1.199 250 L HN 0.521 nan 8.230 nan 0.000 0.486 251 F N -1.333 118.667 119.950 0.083 0.000 2.817 251 F HA 0.667 5.194 4.527 -0.000 0.000 0.317 251 F C -0.883 174.914 175.800 -0.005 0.000 1.168 251 F CA -0.855 57.151 58.000 0.011 0.000 0.911 251 F CB 1.136 40.104 39.000 -0.053 0.000 1.337 251 F HN -0.138 nan 8.300 nan 0.000 0.464 252 T N -0.727 113.888 114.554 0.101 0.000 2.887 252 T HA 0.690 5.040 4.350 -0.000 0.000 0.292 252 T C -1.052 173.728 174.700 0.133 0.000 1.087 252 T CA -0.752 61.338 62.100 -0.016 0.000 1.009 252 T CB 1.988 70.822 68.868 -0.058 0.000 1.203 252 T HN 1.037 nan 8.240 nan 0.000 0.518 253 M N 1.120 120.774 119.600 0.090 0.000 2.598 253 M HA 0.642 5.122 4.480 -0.000 0.000 0.317 253 M C 0.926 177.283 176.300 0.095 0.000 1.201 253 M CA 1.164 56.526 55.300 0.102 0.000 0.971 253 M CB 0.741 33.379 32.600 0.062 0.000 1.657 253 M HN 1.438 nan 8.290 nan 0.000 0.470 254 G N 1.907 110.723 108.800 0.027 0.000 2.564 254 G HA2 0.153 4.112 3.960 -0.000 0.000 0.309 254 G HA3 0.153 4.112 3.960 -0.000 0.000 0.309 254 G C 0.550 175.448 174.900 -0.003 0.000 1.320 254 G CA 0.050 45.154 45.100 0.008 0.000 0.941 254 G HN 2.237 nan 8.290 nan 0.000 0.543 255 G N -1.597 107.194 108.800 -0.014 0.000 2.752 255 G HA2 0.073 4.033 3.960 -0.000 0.000 0.234 255 G HA3 0.073 4.033 3.960 -0.000 0.000 0.234 255 G C 0.629 175.311 174.900 -0.362 0.000 1.367 255 G CA 1.081 45.858 45.100 -0.539 0.000 0.879 255 G HN 2.380 nan 8.290 nan 0.000 0.563 256 N N -0.691 117.762 118.700 -0.412 0.000 2.322 256 N HA 0.380 5.120 4.740 -0.000 0.000 0.181 256 N C 2.138 177.601 175.510 -0.079 0.000 1.088 256 N CA 1.698 54.688 53.050 -0.101 0.000 0.885 256 N CB -0.518 38.006 38.487 0.062 0.000 1.013 256 N HN 1.464 nan 8.380 nan 0.000 0.472 257 A N 1.176 123.920 122.820 -0.127 0.000 2.204 257 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 257 A C 0.525 178.073 177.584 -0.059 0.000 1.165 257 A CA 1.067 53.061 52.037 -0.071 0.000 0.671 257 A CB -0.786 18.156 19.000 -0.097 0.000 0.792 257 A HN 0.453 nan 8.150 nan 0.000 0.473 258 E N -3.493 116.666 120.200 -0.068 0.000 2.476 258 E HA -0.292 4.058 4.350 -0.000 0.000 0.251 258 E C 0.938 177.501 176.600 -0.061 0.000 1.130 258 E CA 0.556 56.921 56.400 -0.059 0.000 0.736 258 E CB -2.159 27.512 29.700 -0.048 0.000 1.298 258 E HN 1.649 nan 8.360 nan 0.000 0.400 259 G N -0.695 108.078 108.800 -0.045 0.000 2.308 259 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.221 259 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.221 259 G C 0.310 175.229 174.900 0.031 0.000 1.032 259 G CA 0.104 45.194 45.100 -0.017 0.000 0.623 259 G HN 0.173 nan 8.290 nan 0.000 0.506 260 Q N 1.787 121.582 119.800 -0.009 0.000 2.352 260 Q HA 0.203 4.543 4.340 -0.000 0.000 0.326 260 Q C -2.142 173.847 176.000 -0.018 0.000 1.135 260 Q CA -0.072 55.727 55.803 -0.006 0.000 1.000 260 Q CB 0.147 28.866 28.738 -0.031 0.000 1.237 260 Q HN 0.389 nan 8.270 nan 0.000 0.409 261 P HA 0.145 nan 4.420 nan 0.000 0.276 261 P C -0.414 176.757 177.300 -0.216 0.000 1.244 261 P CA -0.530 62.517 63.100 -0.089 0.000 0.801 261 P CB 0.588 32.251 31.700 -0.062 0.000 1.006 262 c N 1.282 119.667 118.600 -0.358 0.000 2.689 262 c HA 0.216 4.786 4.570 -0.000 0.000 0.409 262 c C 0.932 174.575 174.090 -0.745 0.000 1.293 262 c CA 0.307 56.252 56.329 -0.641 0.000 2.136 262 c CB -1.132 40.806 42.510 -0.954 0.000 2.719 262 c HN 0.458 nan 8.230 nan 0.000 0.644 263 K N 1.418 121.457 120.400 -0.602 0.000 2.240 263 K HA 0.558 4.878 4.320 -0.000 0.000 0.271 263 K C -1.486 174.997 176.600 -0.196 0.000 1.018 263 K CA 0.031 56.129 56.287 -0.316 0.000 0.874 263 K CB 0.092 32.549 32.500 -0.072 0.000 1.098 263 K HN 0.407 nan 8.250 nan 0.000 0.458 264 F N 5.160 125.181 119.950 0.119 0.000 2.477 264 F HA 0.443 4.970 4.527 -0.000 0.000 0.335 264 F C -1.889 173.959 175.800 0.079 0.000 1.130 264 F CA -2.606 55.468 58.000 0.123 0.000 0.948 264 F CB 1.310 40.360 39.000 0.083 0.000 1.154 264 F HN 0.490 nan 8.300 nan 0.000 0.439 265 P HA 0.503 nan 4.420 nan 0.000 0.282 265 P C -1.184 176.308 177.300 0.321 0.000 1.259 265 P CA -0.531 62.745 63.100 0.295 0.000 0.826 265 P CB 0.899 32.660 31.700 0.101 0.000 1.064 266 F N -1.194 118.906 119.950 0.249 0.000 2.546 266 F HA 0.714 5.241 4.527 -0.000 0.000 0.320 266 F C -0.174 175.788 175.800 0.270 0.000 1.076 266 F CA -1.470 56.654 58.000 0.206 0.000 0.928 266 F CB 1.766 40.857 39.000 0.152 0.000 1.189 266 F HN 0.158 nan 8.300 nan 0.000 0.465 267 R N 3.906 124.604 120.500 0.329 0.000 2.294 267 R HA 0.361 4.701 4.340 -0.000 0.000 0.319 267 R C -0.948 175.678 176.300 0.543 0.000 0.984 267 R CA -0.512 55.746 56.100 0.264 0.000 0.861 267 R CB 0.738 31.158 30.300 0.199 0.000 1.104 267 R HN 0.840 nan 8.270 nan 0.000 0.451 268 F N 2.477 122.637 119.950 0.350 0.000 2.422 268 F HA 0.235 4.761 4.527 -0.000 0.000 0.235 268 F C 1.158 177.158 175.800 0.334 0.000 1.125 268 F CA 0.749 59.047 58.000 0.496 0.000 0.977 268 F CB -0.096 39.220 39.000 0.527 0.000 1.085 268 F HN 0.523 nan 8.300 nan 0.000 0.635 269 Q N -0.248 119.529 119.800 -0.038 0.000 2.363 269 Q HA 0.225 4.564 4.340 -0.000 0.000 0.192 269 Q C 1.614 177.595 176.000 -0.031 0.000 0.994 269 Q CA 0.988 56.692 55.803 -0.165 0.000 0.848 269 Q CB -0.770 27.735 28.738 -0.388 0.000 0.987 269 Q HN 0.586 nan 8.270 nan 0.000 0.559 270 G N 0.561 109.341 108.800 -0.033 0.000 3.502 270 G HA2 0.206 4.166 3.960 -0.000 0.000 0.267 270 G HA3 0.206 4.166 3.960 -0.000 0.000 0.267 270 G C -0.276 174.600 174.900 -0.040 0.000 1.090 270 G CA 0.098 45.182 45.100 -0.025 0.000 0.795 270 G HN 0.088 nan 8.290 nan 0.000 0.535 271 T N -0.346 114.191 114.554 -0.028 0.000 2.956 271 T HA 0.470 4.820 4.350 -0.000 0.000 0.312 271 T C -0.809 173.759 174.700 -0.221 0.000 1.151 271 T CA -0.322 61.675 62.100 -0.172 0.000 1.024 271 T CB 2.043 70.723 68.868 -0.313 0.000 1.140 271 T HN -0.099 nan 8.240 nan 0.000 0.473 272 S N 1.696 117.202 115.700 -0.322 0.000 2.429 272 S HA 0.592 5.062 4.470 -0.000 0.000 0.302 272 S C -1.122 173.157 174.600 -0.535 0.000 1.115 272 S CA -0.533 57.491 58.200 -0.293 0.000 1.095 272 S CB 0.091 63.206 63.200 -0.142 0.000 0.987 272 S HN 0.463 nan 8.310 nan 0.000 0.474 273 Y N 1.463 121.402 120.300 -0.600 0.000 2.352 273 Y HA 0.292 4.842 4.550 -0.000 0.000 0.326 273 Y C 1.042 176.753 175.900 -0.316 0.000 1.166 273 Y CA -0.759 57.000 58.100 -0.568 0.000 1.182 273 Y CB 0.989 38.900 38.460 -0.914 0.000 1.216 273 Y HN 0.614 nan 8.280 nan 0.000 0.474 274 D N -0.056 120.249 120.400 -0.157 0.000 2.479 274 D HA 0.221 4.860 4.640 -0.000 0.000 0.218 274 D C -0.812 174.898 176.300 -0.983 0.000 1.177 274 D CA 0.122 53.933 54.000 -0.315 0.000 0.830 274 D CB 0.365 41.025 40.800 -0.233 0.000 1.014 274 D HN 0.480 nan 8.370 nan 0.000 0.503 275 S N -2.052 113.209 115.700 -0.733 0.000 2.643 275 S HA 0.291 4.761 4.470 -0.000 0.000 0.266 275 S C -0.847 173.732 174.600 -0.034 0.000 1.130 275 S CA -1.043 56.697 58.200 -0.765 0.000 0.817 275 S CB 0.341 63.291 63.200 -0.417 0.000 1.107 275 S HN 0.037 nan 8.310 nan 0.000 0.471 276 c N 2.056 120.681 118.600 0.041 0.000 2.648 276 c HA 0.725 5.295 4.570 -0.000 0.000 0.415 276 c C 1.074 175.086 174.090 -0.129 0.000 1.366 276 c CA 0.134 56.446 56.329 -0.030 0.000 1.756 276 c CB -0.557 41.949 42.510 -0.007 0.000 2.549 276 c HN 0.874 nan 8.230 nan 0.000 0.597 277 T N 0.837 115.173 114.554 -0.363 0.000 2.924 277 T HA 0.462 4.812 4.350 -0.000 0.000 0.291 277 T C 0.967 175.517 174.700 -0.249 0.000 1.045 277 T CA -0.265 61.683 62.100 -0.253 0.000 1.015 277 T CB 1.338 70.037 68.868 -0.282 0.000 1.103 277 T HN 0.750 nan 8.240 nan 0.000 0.496 278 T N 0.056 114.660 114.554 0.084 0.000 3.129 278 T HA 0.200 4.550 4.350 -0.000 0.000 0.251 278 T C 0.667 175.612 174.700 0.408 0.000 1.117 278 T CA -0.179 62.112 62.100 0.318 0.000 1.034 278 T CB -0.248 68.779 68.868 0.264 0.000 0.968 278 T HN 0.654 nan 8.240 nan 0.000 0.526 279 E N 1.764 122.143 120.200 0.299 0.000 2.900 279 E HA 0.252 4.602 4.350 -0.000 0.000 0.259 279 E C 1.398 178.297 176.600 0.499 0.000 0.918 279 E CA 1.367 57.991 56.400 0.373 0.000 0.960 279 E CB -0.758 29.148 29.700 0.343 0.000 0.908 279 E HN 0.515 nan 8.360 nan 0.000 0.511 280 G N 3.873 112.892 108.800 0.364 0.000 2.157 280 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.248 280 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.248 280 G C 0.130 175.118 174.900 0.148 0.000 0.979 280 G CA 0.345 45.612 45.100 0.278 0.000 0.650 280 G HN 0.545 nan 8.290 nan 0.000 0.529 281 R N -1.014 119.591 120.500 0.173 0.000 2.854 281 R HA 0.667 5.007 4.340 -0.000 0.000 0.271 281 R C 1.217 177.588 176.300 0.119 0.000 0.994 281 R CA -0.093 56.083 56.100 0.126 0.000 0.945 281 R CB 1.287 31.686 30.300 0.164 0.000 1.194 281 R HN 0.214 nan 8.270 nan 0.000 0.476 282 T N -3.543 111.063 114.554 0.086 0.000 3.000 282 T HA -0.052 4.298 4.350 -0.000 0.000 0.248 282 T C 0.996 175.720 174.700 0.039 0.000 1.034 282 T CA 0.325 62.467 62.100 0.069 0.000 1.060 282 T CB -0.043 68.862 68.868 0.060 0.000 0.983 282 T HN 0.649 nan 8.240 nan 0.000 0.482 283 D N 1.985 122.386 120.400 0.001 0.000 2.350 283 D HA 0.177 4.817 4.640 -0.000 0.000 0.216 283 D C 1.851 177.987 176.300 -0.273 0.000 0.968 283 D CA 0.882 54.786 54.000 -0.160 0.000 0.894 283 D CB -0.967 39.681 40.800 -0.252 0.000 0.909 283 D HN 0.602 nan 8.370 nan 0.000 0.520 284 G N -0.801 107.981 108.800 -0.031 0.000 2.205 284 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.261 284 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.261 284 G C -0.235 174.828 174.900 0.272 0.000 0.980 284 G CA 0.198 45.374 45.100 0.128 0.000 0.632 284 G HN 0.335 nan 8.290 nan 0.000 0.533 285 Y N 2.994 123.503 120.300 0.349 0.000 2.537 285 Y HA 0.426 4.976 4.550 -0.000 0.000 0.339 285 Y C 1.616 177.739 175.900 0.373 0.000 1.066 285 Y CA -0.948 57.321 58.100 0.282 0.000 1.357 285 Y CB 0.268 38.864 38.460 0.225 0.000 1.175 285 Y HN 0.213 nan 8.280 nan 0.000 0.525 286 R N 4.379 125.139 120.500 0.434 0.000 2.698 286 R HA 0.083 4.423 4.340 -0.000 0.000 0.266 286 R C -0.112 176.416 176.300 0.380 0.000 1.026 286 R CA 0.139 56.426 56.100 0.312 0.000 1.102 286 R CB 0.603 30.995 30.300 0.153 0.000 0.978 286 R HN 0.874 nan 8.270 nan 0.000 0.436 287 W N 0.501 121.791 121.300 -0.016 0.000 3.003 287 W HA 0.555 5.215 4.660 -0.000 0.000 0.362 287 W C -1.263 175.101 176.519 -0.258 0.000 1.213 287 W CA -1.256 55.951 57.345 -0.230 0.000 1.157 287 W CB 0.441 29.631 29.460 -0.452 0.000 1.493 287 W HN 0.815 nan 8.180 nan 0.000 0.589 288 c N -0.736 117.622 118.600 -0.404 0.000 3.306 288 c HA 0.817 5.387 4.570 -0.000 0.000 0.335 288 c C 0.512 173.969 174.090 -1.055 0.000 1.382 288 c CA -0.082 55.631 56.329 -1.027 0.000 1.254 288 c CB 1.205 43.422 42.510 -0.488 0.000 1.555 288 c HN 1.201 nan 8.230 nan 0.000 0.463 289 G N -0.261 107.230 108.800 -2.181 0.000 2.611 289 G HA2 0.486 4.446 3.960 -0.000 0.000 0.273 289 G HA3 0.486 4.446 3.960 -0.000 0.000 0.273 289 G C 0.380 174.960 174.900 -0.534 0.000 1.305 289 G CA 0.657 45.149 45.100 -1.012 0.000 1.010 289 G HN 1.368 nan 8.290 nan 0.000 0.509 290 T N -1.878 112.553 114.554 -0.204 0.000 3.186 290 T HA 0.328 4.678 4.350 -0.000 0.000 0.292 290 T C 0.447 175.105 174.700 -0.070 0.000 0.915 290 T CA 0.307 62.311 62.100 -0.161 0.000 0.902 290 T CB 0.094 68.905 68.868 -0.096 0.000 1.192 290 T HN 0.529 nan 8.240 nan 0.000 0.563 291 T N 0.543 115.096 114.554 -0.001 0.000 2.858 291 T HA 0.356 4.706 4.350 -0.000 0.000 0.285 291 T C 0.759 175.530 174.700 0.118 0.000 1.052 291 T CA -0.393 61.739 62.100 0.054 0.000 1.009 291 T CB 1.972 70.888 68.868 0.080 0.000 1.241 291 T HN 0.315 nan 8.240 nan 0.000 0.542 292 E N 0.194 120.471 120.200 0.129 0.000 2.299 292 E HA 0.040 4.390 4.350 -0.000 0.000 0.193 292 E C 0.055 176.798 176.600 0.238 0.000 0.998 292 E CA 0.476 56.982 56.400 0.175 0.000 0.851 292 E CB 0.321 30.093 29.700 0.121 0.000 0.795 292 E HN 0.306 nan 8.360 nan 0.000 0.492 293 D N -0.161 120.373 120.400 0.222 0.000 2.420 293 D HA -0.005 4.635 4.640 -0.000 0.000 0.255 293 D C -0.299 176.171 176.300 0.283 0.000 1.185 293 D CA -0.854 53.296 54.000 0.250 0.000 0.904 293 D CB 0.488 41.380 40.800 0.152 0.000 1.102 293 D HN 0.067 nan 8.370 nan 0.000 0.534 294 Y N 3.746 124.242 120.300 0.327 0.000 2.207 294 Y HA -0.217 4.333 4.550 -0.000 0.000 0.287 294 Y C 1.264 177.308 175.900 0.241 0.000 1.156 294 Y CA 1.869 60.138 58.100 0.282 0.000 1.182 294 Y CB 0.202 38.905 38.460 0.404 0.000 0.979 294 Y HN 0.319 nan 8.280 nan 0.000 0.521 295 D N -0.193 120.249 120.400 0.069 0.000 2.144 295 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 295 D C 2.262 178.492 176.300 -0.117 0.000 0.984 295 D CA 1.283 55.243 54.000 -0.067 0.000 0.834 295 D CB -0.304 40.555 40.800 0.098 0.000 0.955 295 D HN 0.396 nan 8.370 nan 0.000 0.465 296 R N 0.311 120.793 120.500 -0.030 0.000 2.062 296 R HA -0.077 4.263 4.340 -0.000 0.000 0.226 296 R C 0.785 177.058 176.300 -0.045 0.000 1.125 296 R CA 1.224 57.312 56.100 -0.019 0.000 0.966 296 R CB 0.294 30.610 30.300 0.027 0.000 0.861 296 R HN 0.051 nan 8.270 nan 0.000 0.433 297 D N -0.142 120.232 120.400 -0.042 0.000 2.389 297 D HA 0.031 4.671 4.640 -0.000 0.000 0.206 297 D C -0.106 176.157 176.300 -0.062 0.000 1.055 297 D CA 0.095 54.079 54.000 -0.027 0.000 0.856 297 D CB 0.363 41.178 40.800 0.024 0.000 0.957 297 D HN 0.091 nan 8.370 nan 0.000 0.509 298 K N 0.349 120.620 120.400 -0.215 0.000 3.012 298 K HA -0.207 4.113 4.320 -0.000 0.000 0.259 298 K C -0.301 176.346 176.600 0.078 0.000 0.989 298 K CA 0.606 56.713 56.287 -0.299 0.000 0.728 298 K CB -0.895 31.458 32.500 -0.245 0.000 1.260 298 K HN -0.042 nan 8.250 nan 0.000 0.480 299 K N 1.168 121.689 120.400 0.202 0.000 2.235 299 K HA 0.396 4.716 4.320 -0.000 0.000 0.266 299 K C -0.605 176.212 176.600 0.361 0.000 0.980 299 K CA -0.663 55.776 56.287 0.254 0.000 0.849 299 K CB 0.729 33.300 32.500 0.118 0.000 1.098 299 K HN 0.224 nan 8.250 nan 0.000 0.445 300 Y N -0.888 119.414 120.300 0.003 0.000 2.638 300 Y HA 0.841 5.391 4.550 -0.000 0.000 0.335 300 Y C -0.373 175.430 175.900 -0.160 0.000 1.155 300 Y CA -1.865 56.161 58.100 -0.124 0.000 1.046 300 Y CB 0.957 39.292 38.460 -0.208 0.000 1.303 300 Y HN 0.494 nan 8.280 nan 0.000 0.460 301 G N 0.452 109.035 108.800 -0.362 0.000 2.694 301 G HA2 0.642 4.602 3.960 -0.000 0.000 0.290 301 G HA3 0.642 4.602 3.960 -0.000 0.000 0.290 301 G C -2.282 172.418 174.900 -0.335 0.000 1.386 301 G CA -1.001 43.877 45.100 -0.370 0.000 0.872 301 G HN 0.472 nan 8.290 nan 0.000 0.475 302 F N -1.003 118.887 119.950 -0.100 0.000 2.497 302 F HA 0.533 5.060 4.527 -0.000 0.000 0.331 302 F C 0.423 176.191 175.800 -0.053 0.000 1.060 302 F CA -0.686 57.306 58.000 -0.013 0.000 0.989 302 F CB 2.160 41.133 39.000 -0.044 0.000 1.245 302 F HN 0.384 nan 8.300 nan 0.000 0.486 303 c N 2.556 121.251 118.600 0.158 0.000 3.169 303 c HA 0.264 4.834 4.570 -0.000 0.000 0.232 303 c C -1.465 172.639 174.090 0.024 0.000 1.316 303 c CA -1.047 55.298 56.329 0.027 0.000 1.545 303 c CB -0.466 42.041 42.510 -0.006 0.000 1.785 303 c HN 0.589 nan 8.230 nan 0.000 0.454 304 P HA -0.127 nan 4.420 nan 0.000 0.215 304 P C 0.374 177.647 177.300 -0.045 0.000 1.153 304 P CA 1.566 64.632 63.100 -0.057 0.000 0.853 304 P CB 0.454 32.100 31.700 -0.090 0.000 0.788 305 E N -2.368 117.814 120.200 -0.031 0.000 2.343 305 E HA 0.335 4.685 4.350 -0.000 0.000 0.278 305 E C -1.306 175.289 176.600 -0.009 0.000 0.910 305 E CA -0.533 55.863 56.400 -0.006 0.000 0.757 305 E CB 1.701 31.417 29.700 0.026 0.000 1.218 305 E HN -0.357 nan 8.360 nan 0.000 0.435 306 T N 1.931 116.490 114.554 0.007 0.000 2.842 306 T HA 0.519 4.869 4.350 -0.000 0.000 0.308 306 T C -0.664 174.100 174.700 0.106 0.000 1.041 306 T CA -0.215 61.890 62.100 0.009 0.000 0.964 306 T CB 0.613 69.449 68.868 -0.054 0.000 0.972 306 T HN 0.516 nan 8.240 nan 0.000 0.460 307 A N 5.789 128.719 122.820 0.184 0.000 2.488 307 A HA 0.666 4.986 4.320 -0.000 0.000 0.249 307 A C 0.103 177.790 177.584 0.172 0.000 1.083 307 A CA -0.001 52.144 52.037 0.180 0.000 0.768 307 A CB 0.110 19.225 19.000 0.192 0.000 1.017 307 A HN 0.817 nan 8.150 nan 0.000 0.496 308 M N 2.381 122.033 119.600 0.087 0.000 2.393 308 M HA 0.229 4.709 4.480 -0.000 0.000 0.299 308 M C 0.469 176.750 176.300 -0.031 0.000 1.103 308 M CA -0.426 54.895 55.300 0.035 0.000 0.910 308 M CB 2.503 35.120 32.600 0.028 0.000 1.659 308 M HN 0.775 nan 8.290 nan 0.000 0.445 309 S N 0.409 116.074 115.700 -0.059 0.000 2.427 309 S HA 0.097 4.567 4.470 -0.000 0.000 0.224 309 S C 0.662 175.209 174.600 -0.087 0.000 1.047 309 S CA 0.521 58.667 58.200 -0.091 0.000 0.953 309 S CB 0.384 63.532 63.200 -0.087 0.000 0.824 309 S HN 0.732 nan 8.310 nan 0.000 0.502 310 T N 1.352 115.855 114.554 -0.085 0.000 2.932 310 T HA 0.685 5.035 4.350 -0.000 0.000 0.289 310 T C -0.999 173.650 174.700 -0.085 0.000 1.039 310 T CA -0.376 61.669 62.100 -0.092 0.000 1.024 310 T CB 2.239 71.026 68.868 -0.135 0.000 1.090 310 T HN -0.066 nan 8.240 nan 0.000 0.496 311 V N 0.918 120.792 119.914 -0.067 0.000 2.962 311 V HA 0.786 4.906 4.120 -0.000 0.000 0.313 311 V C 0.696 176.764 176.094 -0.044 0.000 1.099 311 V CA 0.613 62.885 62.300 -0.046 0.000 0.971 311 V CB 1.539 33.346 31.823 -0.027 0.000 1.028 311 V HN 1.260 nan 8.190 nan 0.000 0.430 312 G N 2.997 111.766 108.800 -0.052 0.000 2.578 312 G HA2 0.283 4.243 3.960 -0.000 0.000 0.275 312 G HA3 0.283 4.243 3.960 -0.000 0.000 0.275 312 G C 0.890 175.536 174.900 -0.423 0.000 1.271 312 G CA 0.209 45.265 45.100 -0.072 0.000 0.941 312 G HN 2.600 nan 8.290 nan 0.000 0.564 313 G N -1.044 107.296 108.800 -0.767 0.000 2.562 313 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.250 313 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.250 313 G C 0.586 175.007 174.900 -0.798 0.000 1.269 313 G CA 1.171 45.327 45.100 -1.573 0.000 0.919 313 G HN 2.514 nan 8.290 nan 0.000 0.574 314 N N -1.994 116.217 118.700 -0.814 0.000 2.241 314 N HA 0.359 5.099 4.740 -0.000 0.000 0.238 314 N C 0.711 176.081 175.510 -0.233 0.000 1.244 314 N CA 0.374 53.239 53.050 -0.309 0.000 0.880 314 N CB 0.904 39.353 38.487 -0.064 0.000 1.179 314 N HN 0.399 nan 8.380 nan 0.000 0.513 315 S N 0.699 116.217 115.700 -0.303 0.000 2.601 315 S HA 0.125 4.595 4.470 -0.000 0.000 0.244 315 S C 0.058 174.576 174.600 -0.136 0.000 1.001 315 S CA -0.425 57.666 58.200 -0.183 0.000 0.984 315 S CB 0.050 63.140 63.200 -0.184 0.000 0.842 315 S HN 0.340 nan 8.310 nan 0.000 0.474 316 E N 0.690 120.812 120.200 -0.129 0.000 2.450 316 E HA -0.293 4.057 4.350 -0.000 0.000 0.244 316 E C 1.052 177.624 176.600 -0.047 0.000 1.226 316 E CA 0.611 56.968 56.400 -0.072 0.000 0.720 316 E CB -1.452 28.226 29.700 -0.036 0.000 1.254 316 E HN 0.816 nan 8.360 nan 0.000 0.399 317 G N -1.926 106.821 108.800 -0.089 0.000 2.213 317 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.226 317 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.226 317 G C 0.477 175.325 174.900 -0.085 0.000 0.992 317 G CA -0.053 45.008 45.100 -0.065 0.000 0.632 317 G HN 1.046 nan 8.290 nan 0.000 0.511 318 A N 1.513 124.278 122.820 -0.093 0.000 2.609 318 A HA 0.482 4.802 4.320 -0.000 0.000 0.232 318 A C -1.161 176.361 177.584 -0.105 0.000 1.041 318 A CA 0.822 52.803 52.037 -0.094 0.000 0.753 318 A CB -0.116 18.832 19.000 -0.086 0.000 0.966 318 A HN 0.315 nan 8.150 nan 0.000 0.510 319 P HA 0.276 nan 4.420 nan 0.000 0.274 319 P C -0.268 176.953 177.300 -0.132 0.000 1.246 319 P CA -0.666 62.380 63.100 -0.090 0.000 0.795 319 P CB 0.387 32.054 31.700 -0.055 0.000 1.006 320 c N 0.634 119.139 118.600 -0.158 0.000 2.745 320 c HA 0.279 4.849 4.570 -0.000 0.000 0.387 320 c C 0.558 174.400 174.090 -0.414 0.000 1.312 320 c CA 0.138 56.258 56.329 -0.348 0.000 2.204 320 c CB -0.371 41.934 42.510 -0.343 0.000 2.686 320 c HN 0.267 nan 8.230 nan 0.000 0.705 321 V N 2.185 121.714 119.914 -0.641 0.000 2.488 321 V HA 0.453 4.573 4.120 -0.000 0.000 0.293 321 V C -0.842 175.007 176.094 -0.408 0.000 1.027 321 V CA -0.140 61.945 62.300 -0.359 0.000 0.862 321 V CB 0.826 32.565 31.823 -0.139 0.000 1.008 321 V HN 0.683 nan 8.190 nan 0.000 0.428 322 F N 5.486 125.538 119.950 0.171 0.000 2.522 322 F HA 0.775 5.302 4.527 -0.000 0.000 0.324 322 F C -1.547 174.320 175.800 0.111 0.000 1.077 322 F CA -2.198 55.908 58.000 0.177 0.000 0.944 322 F CB 1.189 40.256 39.000 0.112 0.000 1.175 322 F HN 0.323 nan 8.300 nan 0.000 0.468 323 P HA 0.413 nan 4.420 nan 0.000 0.279 323 P C -1.399 176.058 177.300 0.261 0.000 1.252 323 P CA -0.286 62.969 63.100 0.258 0.000 0.811 323 P CB 1.245 33.013 31.700 0.113 0.000 1.035 324 F N -1.623 118.449 119.950 0.203 0.000 2.576 324 F HA 0.625 5.152 4.527 -0.000 0.000 0.313 324 F C -0.332 175.643 175.800 0.291 0.000 1.078 324 F CA -1.011 57.093 58.000 0.172 0.000 0.921 324 F CB 1.466 40.510 39.000 0.074 0.000 1.232 324 F HN 0.352 nan 8.300 nan 0.000 0.459 325 T N 1.584 116.400 114.554 0.436 0.000 2.795 325 T HA 0.643 4.993 4.350 -0.000 0.000 0.282 325 T C -1.412 173.670 174.700 0.638 0.000 0.980 325 T CA -0.407 61.934 62.100 0.401 0.000 1.012 325 T CB 0.947 69.962 68.868 0.245 0.000 0.936 325 T HN 0.759 nan 8.240 nan 0.000 0.457 326 F N 5.905 126.144 119.950 0.482 0.000 2.536 326 F HA 0.531 5.058 4.527 -0.000 0.000 0.322 326 F C 0.260 176.267 175.800 0.346 0.000 1.144 326 F CA -1.688 56.576 58.000 0.440 0.000 0.924 326 F CB 0.793 39.983 39.000 0.317 0.000 1.181 326 F HN 0.752 nan 8.300 nan 0.000 0.438 327 L N 6.070 127.018 121.223 -0.457 0.000 4.001 327 L HA -0.273 4.067 4.340 -0.000 0.000 0.413 327 L C 1.026 177.807 176.870 -0.148 0.000 1.185 327 L CA 1.065 55.620 54.840 -0.474 0.000 0.963 327 L CB -1.694 39.840 42.059 -0.874 0.000 1.976 327 L HN 1.322 nan 8.230 nan 0.000 0.939 328 G N -1.455 107.343 108.800 -0.004 0.000 2.141 328 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.231 328 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.231 328 G C 0.017 174.941 174.900 0.040 0.000 0.984 328 G CA 0.231 45.346 45.100 0.025 0.000 0.660 328 G HN 0.457 nan 8.290 nan 0.000 0.525 329 N N 0.037 118.798 118.700 0.102 0.000 2.312 329 N HA 0.518 5.258 4.740 -0.000 0.000 0.296 329 N C -0.343 175.166 175.510 -0.001 0.000 1.193 329 N CA -0.582 52.463 53.050 -0.009 0.000 0.773 329 N CB 1.806 40.220 38.487 -0.120 0.000 1.435 329 N HN 0.591 nan 8.380 nan 0.000 0.484 330 K N 0.298 120.591 120.400 -0.178 0.000 2.110 330 K HA 0.458 4.778 4.320 -0.000 0.000 0.263 330 K C -1.408 174.918 176.600 -0.457 0.000 0.975 330 K CA -0.349 55.847 56.287 -0.152 0.000 0.895 330 K CB 0.840 33.290 32.500 -0.083 0.000 1.060 330 K HN 0.388 nan 8.250 nan 0.000 0.448 331 Y N 0.933 120.929 120.300 -0.507 0.000 2.425 331 Y HA 0.140 4.690 4.550 -0.000 0.000 0.344 331 Y C 0.584 176.273 175.900 -0.350 0.000 0.969 331 Y CA -0.851 56.891 58.100 -0.596 0.000 1.052 331 Y CB 2.074 39.846 38.460 -1.148 0.000 1.215 331 Y HN 0.837 nan 8.280 nan 0.000 0.451 332 E N -0.153 120.007 120.200 -0.068 0.000 2.476 332 E HA 0.219 4.569 4.350 -0.000 0.000 0.199 332 E C -0.790 175.545 176.600 -0.442 0.000 1.021 332 E CA 0.161 56.510 56.400 -0.086 0.000 0.907 332 E CB 0.508 30.116 29.700 -0.152 0.000 0.974 332 E HN 0.410 nan 8.360 nan 0.000 0.489 333 S N 0.076 115.685 115.700 -0.151 0.000 2.541 333 S HA 0.367 4.837 4.470 -0.000 0.000 0.271 333 S C -0.344 174.388 174.600 0.220 0.000 1.133 333 S CA -0.808 57.264 58.200 -0.212 0.000 0.876 333 S CB 1.096 64.170 63.200 -0.210 0.000 1.105 333 S HN 0.272 nan 8.310 nan 0.000 0.470 334 c N 2.236 120.994 118.600 0.263 0.000 2.494 334 c HA 0.420 4.990 4.570 -0.000 0.000 0.399 334 c C 1.356 175.438 174.090 -0.013 0.000 1.388 334 c CA 0.300 56.711 56.329 0.136 0.000 1.657 334 c CB -0.811 41.752 42.510 0.088 0.000 2.585 334 c HN 0.919 nan 8.230 nan 0.000 0.601 335 T N 0.162 114.572 114.554 -0.240 0.000 2.831 335 T HA 0.515 4.865 4.350 -0.000 0.000 0.287 335 T C 0.673 175.260 174.700 -0.189 0.000 1.070 335 T CA 0.074 62.061 62.100 -0.189 0.000 1.010 335 T CB 1.356 70.111 68.868 -0.188 0.000 1.264 335 T HN 0.781 nan 8.240 nan 0.000 0.532 336 S N 0.334 116.069 115.700 0.058 0.000 2.559 336 S HA 0.508 4.978 4.470 -0.000 0.000 0.226 336 S C 0.989 175.816 174.600 0.378 0.000 1.000 336 S CA 0.152 58.506 58.200 0.256 0.000 0.948 336 S CB -0.231 63.073 63.200 0.173 0.000 0.870 336 S HN 1.073 nan 8.310 nan 0.000 0.497 337 A N 1.362 124.368 122.820 0.309 0.000 2.600 337 A HA 0.416 4.736 4.320 -0.000 0.000 0.244 337 A C 1.672 179.591 177.584 0.558 0.000 1.016 337 A CA 0.799 53.095 52.037 0.431 0.000 0.778 337 A CB -1.179 18.059 19.000 0.397 0.000 0.920 337 A HN 1.646 nan 8.150 nan 0.000 0.513 338 G N 2.556 111.648 108.800 0.487 0.000 2.417 338 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.233 338 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.233 338 G C 0.555 175.624 174.900 0.282 0.000 1.103 338 G CA 0.516 45.835 45.100 0.364 0.000 0.647 338 G HN 0.977 nan 8.290 nan 0.000 0.512 339 R N 0.891 121.568 120.500 0.294 0.000 2.490 339 R HA 0.502 4.842 4.340 -0.000 0.000 0.278 339 R C 1.403 177.785 176.300 0.136 0.000 1.069 339 R CA 0.434 56.631 56.100 0.162 0.000 1.080 339 R CB 1.131 31.480 30.300 0.081 0.000 1.030 339 R HN 0.483 nan 8.270 nan 0.000 0.491 340 S N -0.303 115.455 115.700 0.096 0.000 2.572 340 S HA -0.008 4.462 4.470 -0.000 0.000 0.228 340 S C 0.231 174.867 174.600 0.060 0.000 0.963 340 S CA 0.015 58.262 58.200 0.077 0.000 0.939 340 S CB 0.059 63.297 63.200 0.064 0.000 0.804 340 S HN 0.721 nan 8.310 nan 0.000 0.480 341 D N -1.055 119.380 120.400 0.058 0.000 2.599 341 D HA 0.330 4.970 4.640 -0.000 0.000 0.249 341 D C 1.227 177.543 176.300 0.027 0.000 1.313 341 D CA 0.118 54.139 54.000 0.034 0.000 0.815 341 D CB -0.240 40.572 40.800 0.021 0.000 1.077 341 D HN 0.319 nan 8.370 nan 0.000 0.492 342 G N 0.632 109.463 108.800 0.052 0.000 2.196 342 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.268 342 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.268 342 G C 0.253 175.179 174.900 0.045 0.000 0.975 342 G CA 0.408 45.537 45.100 0.048 0.000 0.648 342 G HN 0.446 nan 8.290 nan 0.000 0.538 343 K N 1.378 121.804 120.400 0.044 0.000 2.402 343 K HA 0.344 4.664 4.320 -0.000 0.000 0.285 343 K C 1.210 177.917 176.600 0.179 0.000 1.054 343 K CA -0.085 56.213 56.287 0.018 0.000 1.001 343 K CB 0.257 32.693 32.500 -0.106 0.000 0.946 343 K HN 0.177 nan 8.250 nan 0.000 0.473 344 M N 5.076 124.752 119.600 0.126 0.000 2.268 344 M HA 0.069 4.549 4.480 -0.000 0.000 0.349 344 M C -0.344 176.144 176.300 0.312 0.000 1.485 344 M CA 0.313 55.706 55.300 0.156 0.000 1.094 344 M CB -0.461 32.176 32.600 0.062 0.000 1.843 344 M HN 0.637 nan 8.290 nan 0.000 0.460 345 W N 4.809 126.161 121.300 0.087 0.000 2.864 345 W HA 0.681 5.341 4.660 -0.000 0.000 0.343 345 W C -1.192 175.295 176.519 -0.053 0.000 1.109 345 W CA -1.293 56.074 57.345 0.037 0.000 1.192 345 W CB 0.684 30.060 29.460 -0.140 0.000 1.426 345 W HN 0.845 nan 8.180 nan 0.000 0.529 346 c N 1.001 119.520 118.600 -0.136 0.000 3.028 346 c HA 0.974 5.544 4.570 -0.000 0.000 0.338 346 c C 0.047 173.814 174.090 -0.539 0.000 1.366 346 c CA -0.541 55.432 56.329 -0.594 0.000 1.610 346 c CB 1.120 43.447 42.510 -0.304 0.000 2.063 346 c HN 1.057 nan 8.230 nan 0.000 0.463 347 A N 0.173 122.317 122.820 -1.126 0.000 2.337 347 A HA 0.743 5.063 4.320 -0.000 0.000 0.331 347 A C 0.624 178.012 177.584 -0.327 0.000 1.137 347 A CA 0.140 51.885 52.037 -0.487 0.000 0.807 347 A CB 0.816 19.488 19.000 -0.546 0.000 1.250 347 A HN 1.314 nan 8.150 nan 0.000 0.468 348 T N -1.042 113.458 114.554 -0.090 0.000 3.122 348 T HA 0.329 4.679 4.350 -0.000 0.000 0.250 348 T C 0.573 175.246 174.700 -0.045 0.000 1.067 348 T CA 0.612 62.655 62.100 -0.095 0.000 0.966 348 T CB -0.864 67.962 68.868 -0.071 0.000 1.002 348 T HN 1.200 nan 8.240 nan 0.000 0.542 349 T N -2.660 111.892 114.554 -0.004 0.000 2.787 349 T HA 0.722 5.072 4.350 -0.000 0.000 0.297 349 T C 1.092 175.849 174.700 0.095 0.000 1.221 349 T CA -0.231 61.893 62.100 0.039 0.000 1.006 349 T CB 1.280 70.181 68.868 0.054 0.000 1.328 349 T HN -0.102 nan 8.240 nan 0.000 0.509 350 A N 0.545 123.437 122.820 0.120 0.000 2.119 350 A HA 0.227 4.547 4.320 -0.000 0.000 0.217 350 A C 1.050 178.784 177.584 0.251 0.000 1.153 350 A CA 0.613 52.760 52.037 0.184 0.000 0.692 350 A CB -0.660 18.422 19.000 0.137 0.000 0.799 350 A HN 0.776 nan 8.150 nan 0.000 0.458 351 N N -1.237 117.593 118.700 0.217 0.000 2.540 351 N HA 0.178 4.918 4.740 -0.000 0.000 0.275 351 N C -0.247 175.421 175.510 0.265 0.000 1.053 351 N CA -0.499 52.699 53.050 0.247 0.000 0.876 351 N CB 0.910 39.490 38.487 0.155 0.000 1.284 351 N HN 0.184 nan 8.380 nan 0.000 0.518 352 Y N 3.704 124.185 120.300 0.302 0.000 2.200 352 Y HA -0.094 4.456 4.550 -0.000 0.000 0.290 352 Y C 1.198 177.216 175.900 0.196 0.000 1.137 352 Y CA 1.714 59.993 58.100 0.298 0.000 1.163 352 Y CB 0.325 39.103 38.460 0.530 0.000 0.988 352 Y HN 0.499 nan 8.280 nan 0.000 0.518 353 D N 0.246 120.774 120.400 0.215 0.000 2.104 353 D HA -0.198 4.442 4.640 -0.000 0.000 0.194 353 D C 1.668 177.930 176.300 -0.063 0.000 0.994 353 D CA 1.825 55.855 54.000 0.051 0.000 0.830 353 D CB -0.343 40.505 40.800 0.080 0.000 0.959 353 D HN 0.471 nan 8.370 nan 0.000 0.452 354 D N 0.472 120.860 120.400 -0.020 0.000 2.110 354 D HA -0.082 4.558 4.640 -0.000 0.000 0.202 354 D C 1.464 177.717 176.300 -0.078 0.000 0.975 354 D CA 0.884 54.863 54.000 -0.035 0.000 0.839 354 D CB -0.229 40.575 40.800 0.006 0.000 0.996 354 D HN 0.193 nan 8.370 nan 0.000 0.464 355 D N 0.238 120.590 120.400 -0.081 0.000 2.216 355 D HA -0.010 4.630 4.640 -0.000 0.000 0.208 355 D C 0.372 176.567 176.300 -0.175 0.000 0.960 355 D CA 0.232 54.182 54.000 -0.084 0.000 0.861 355 D CB 0.206 40.994 40.800 -0.021 0.000 0.985 355 D HN 0.014 nan 8.370 nan 0.000 0.493 356 R N 0.840 121.092 120.500 -0.413 0.000 3.261 356 R HA -0.116 4.224 4.340 -0.000 0.000 0.257 356 R C -0.723 175.494 176.300 -0.138 0.000 1.014 356 R CA 0.556 56.225 56.100 -0.718 0.000 0.681 356 R CB -2.105 27.917 30.300 -0.463 0.000 1.155 356 R HN 0.239 nan 8.270 nan 0.000 0.424 357 K N 0.991 121.439 120.400 0.079 0.000 2.345 357 K HA 0.553 4.873 4.320 -0.000 0.000 0.255 357 K C 0.435 177.317 176.600 0.469 0.000 0.934 357 K CA -0.437 56.002 56.287 0.254 0.000 0.801 357 K CB 2.467 35.022 32.500 0.091 0.000 1.137 357 K HN 0.350 nan 8.250 nan 0.000 0.424 358 W N -0.098 121.252 121.300 0.083 0.000 2.895 358 W HA 0.717 5.377 4.660 -0.000 0.000 0.377 358 W C -1.306 175.147 176.519 -0.109 0.000 1.191 358 W CA -0.988 56.382 57.345 0.041 0.000 1.179 358 W CB 0.866 30.387 29.460 0.103 0.000 1.469 358 W HN 0.671 nan 8.180 nan 0.000 0.577 359 G N 0.056 108.606 108.800 -0.417 0.000 2.576 359 G HA2 0.574 4.534 3.960 -0.000 0.000 0.290 359 G HA3 0.574 4.534 3.960 -0.000 0.000 0.290 359 G C -2.528 172.162 174.900 -0.349 0.000 1.442 359 G CA -0.957 43.684 45.100 -0.766 0.000 0.792 359 G HN 0.279 nan 8.290 nan 0.000 0.491 360 F N -0.225 119.596 119.950 -0.215 0.000 2.370 360 F HA 0.527 5.054 4.527 -0.000 0.000 0.324 360 F C 0.863 176.625 175.800 -0.063 0.000 1.116 360 F CA -0.881 57.095 58.000 -0.040 0.000 1.123 360 F CB 1.515 40.472 39.000 -0.073 0.000 1.238 360 F HN 0.354 nan 8.300 nan 0.000 0.536 361 c N 4.068 122.789 118.600 0.201 0.000 2.246 361 c HA 0.370 4.940 4.570 -0.000 0.000 0.329 361 c C -2.086 172.009 174.090 0.007 0.000 1.221 361 c CA -1.522 54.845 56.329 0.064 0.000 1.697 361 c CB -0.050 42.496 42.510 0.059 0.000 2.312 361 c HN 0.449 nan 8.230 nan 0.000 0.509 362 P HA 0.030 nan 4.420 nan 0.000 0.258 362 P C -0.037 177.195 177.300 -0.114 0.000 1.172 362 P CA 0.664 63.711 63.100 -0.088 0.000 0.762 362 P CB 0.457 32.100 31.700 -0.095 0.000 0.764 363 D N 2.615 122.914 120.400 -0.168 0.000 2.430 363 D HA 0.033 4.673 4.640 -0.000 0.000 0.285 363 D C 1.024 177.194 176.300 -0.217 0.000 1.210 363 D CA -0.041 53.845 54.000 -0.190 0.000 1.080 363 D CB -0.079 40.573 40.800 -0.247 0.000 1.134 363 D HN 0.080 nan 8.370 nan 0.000 0.562 364 Q N -0.825 118.823 119.800 -0.253 0.000 2.291 364 Q HA 0.204 4.544 4.340 -0.000 0.000 0.205 364 Q C 0.929 176.710 176.000 -0.365 0.000 0.970 364 Q CA 1.224 56.865 55.803 -0.270 0.000 0.876 364 Q CB -0.690 27.890 28.738 -0.264 0.000 0.935 364 Q HN 0.747 nan 8.270 nan 0.000 0.455 365 G N -1.171 107.316 108.800 -0.522 0.000 2.697 365 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.240 365 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.240 365 G C -1.074 173.293 174.900 -0.887 0.000 1.346 365 G CA -0.220 44.480 45.100 -0.665 0.000 0.887 365 G HN 0.163 nan 8.290 nan 0.000 0.569 366 Y N -0.185 119.889 120.300 -0.377 0.000 2.376 366 Y HA 0.615 5.165 4.550 -0.000 0.000 0.340 366 Y C 0.796 176.719 175.900 0.038 0.000 0.965 366 Y CA -0.312 57.568 58.100 -0.367 0.000 1.078 366 Y CB 2.199 40.222 38.460 -0.729 0.000 1.193 366 Y HN 0.846 nan 8.280 nan 0.000 0.452 367 S N 3.953 119.865 115.700 0.353 0.000 2.457 367 S HA -0.002 4.468 4.470 -0.000 0.000 0.294 367 S C 1.241 176.047 174.600 0.343 0.000 1.201 367 S CA -0.538 57.844 58.200 0.302 0.000 1.112 367 S CB -0.026 63.368 63.200 0.323 0.000 1.018 367 S HN 0.742 nan 8.310 nan 0.000 0.511 368 L N 6.864 128.243 121.223 0.260 0.000 2.081 368 L HA -0.021 4.319 4.340 -0.000 0.000 0.212 368 L C 1.706 178.537 176.870 -0.065 0.000 1.080 368 L CA 2.042 56.881 54.840 -0.003 0.000 0.754 368 L CB -1.266 40.671 42.059 -0.205 0.000 0.893 368 L HN 0.882 nan 8.230 nan 0.000 0.433 369 F N -0.389 119.502 119.950 -0.099 0.000 2.046 369 F HA -0.268 4.259 4.527 -0.000 0.000 0.297 369 F C 2.075 177.784 175.800 -0.152 0.000 1.123 369 F CA 2.153 60.077 58.000 -0.126 0.000 1.199 369 F CB -0.484 38.469 39.000 -0.078 0.000 0.972 369 F HN 0.061 nan 8.300 nan 0.000 0.474 370 L N -0.378 120.738 121.223 -0.178 0.000 2.056 370 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 370 L C 2.370 179.119 176.870 -0.203 0.000 1.078 370 L CA 0.972 55.575 54.840 -0.396 0.000 0.749 370 L CB -0.923 41.057 42.059 -0.132 0.000 0.901 370 L HN 0.052 nan 8.230 nan 0.000 0.433 371 V N 0.123 120.074 119.914 0.061 0.000 2.490 371 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 371 V C 2.715 178.856 176.094 0.079 0.000 1.061 371 V CA 1.751 64.144 62.300 0.156 0.000 1.064 371 V CB -0.872 31.148 31.823 0.328 0.000 0.670 371 V HN 0.478 nan 8.190 nan 0.000 0.461 372 A N 0.032 122.777 122.820 -0.126 0.000 1.897 372 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 372 A C 2.431 179.623 177.584 -0.655 0.000 1.181 372 A CA 1.713 53.541 52.037 -0.348 0.000 0.620 372 A CB -0.723 17.976 19.000 -0.501 0.000 0.821 372 A HN 0.546 nan 8.150 nan 0.000 0.443 373 A N -0.890 121.580 122.820 -0.583 0.000 1.978 373 A HA -0.205 4.114 4.320 -0.000 0.000 0.220 373 A C 1.961 179.546 177.584 0.003 0.000 1.170 373 A CA 2.068 53.848 52.037 -0.429 0.000 0.636 373 A CB -0.847 17.704 19.000 -0.749 0.000 0.810 373 A HN 0.833 nan 8.150 nan 0.000 0.448 374 H N -0.744 118.266 119.070 -0.100 0.000 2.395 374 H HA 0.172 4.728 4.556 -0.000 0.000 0.299 374 H C 2.128 177.500 175.328 0.073 0.000 1.070 374 H CA 1.493 57.570 56.048 0.049 0.000 1.356 374 H CB -0.072 29.721 29.762 0.052 0.000 1.401 374 H HN 0.405 nan 8.280 nan 0.000 0.524 375 A N 0.512 123.448 122.820 0.193 0.000 1.840 375 A HA -0.075 4.245 4.320 -0.000 0.000 0.214 375 A C 1.909 179.636 177.584 0.238 0.000 1.198 375 A CA 1.164 53.318 52.037 0.195 0.000 0.608 375 A CB -0.901 18.067 19.000 -0.054 0.000 0.839 375 A HN 0.450 nan 8.150 nan 0.000 0.443 376 F N 0.899 120.860 119.950 0.018 0.000 2.192 376 F HA -0.114 4.413 4.527 -0.000 0.000 0.301 376 F C 2.604 178.343 175.800 -0.102 0.000 1.079 376 F CA 0.367 58.359 58.000 -0.013 0.000 1.303 376 F CB -1.696 37.238 39.000 -0.109 0.000 1.024 376 F HN 0.268 nan 8.300 nan 0.000 0.494 377 G N -0.680 108.141 108.800 0.035 0.000 2.440 377 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 377 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 377 G C 1.650 176.348 174.900 -0.336 0.000 1.154 377 G CA 0.995 45.797 45.100 -0.497 0.000 0.767 377 G HN 0.345 nan 8.290 nan 0.000 0.552 378 H N 0.771 119.762 119.070 -0.131 0.000 2.353 378 H HA 0.014 4.570 4.556 -0.000 0.000 0.300 378 H C 2.950 178.240 175.328 -0.063 0.000 1.090 378 H CA 1.244 57.220 56.048 -0.121 0.000 1.327 378 H CB -0.516 29.179 29.762 -0.112 0.000 1.383 378 H HN 0.379 nan 8.280 nan 0.000 0.508 379 A N 0.757 123.674 122.820 0.162 0.000 2.070 379 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 379 A C 2.088 179.829 177.584 0.260 0.000 1.159 379 A CA 1.281 53.446 52.037 0.213 0.000 0.656 379 A CB -0.250 18.910 19.000 0.267 0.000 0.800 379 A HN 0.176 nan 8.150 nan 0.000 0.453 380 M N -1.901 117.771 119.600 0.120 0.000 2.556 380 M HA 0.205 4.685 4.480 -0.000 0.000 0.245 380 M C 1.499 177.846 176.300 0.078 0.000 1.128 380 M CA 0.666 56.061 55.300 0.159 0.000 1.069 380 M CB -0.630 31.936 32.600 -0.056 0.000 1.469 380 M HN 0.742 nan 8.290 nan 0.000 0.494 381 G N 0.044 108.819 108.800 -0.041 0.000 2.229 381 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.189 381 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.189 381 G C 0.202 175.059 174.900 -0.071 0.000 1.000 381 G CA -0.467 44.585 45.100 -0.079 0.000 0.663 381 G HN 0.364 nan 8.290 nan 0.000 0.493 382 L N 0.266 121.421 121.223 -0.113 0.000 2.473 382 L HA 0.612 4.951 4.340 -0.000 0.000 0.265 382 L C 0.670 177.495 176.870 -0.075 0.000 1.243 382 L CA 0.213 54.971 54.840 -0.137 0.000 0.822 382 L CB 0.800 42.700 42.059 -0.266 0.000 1.101 382 L HN 0.276 nan 8.230 nan 0.000 0.507 383 E N -1.167 119.004 120.200 -0.049 0.000 2.343 383 E HA 0.288 4.638 4.350 -0.000 0.000 0.270 383 E C -1.022 175.636 176.600 0.098 0.000 0.895 383 E CA -0.607 55.810 56.400 0.029 0.000 0.767 383 E CB 1.179 30.899 29.700 0.034 0.000 1.248 383 E HN 0.373 nan 8.360 nan 0.000 0.440 384 H N 0.590 119.762 119.070 0.170 0.000 2.972 384 H HA 0.169 4.725 4.556 -0.000 0.000 0.343 384 H C -0.196 175.257 175.328 0.207 0.000 1.054 384 H CA 0.361 56.539 56.048 0.216 0.000 1.412 384 H CB 0.908 30.860 29.762 0.318 0.000 1.385 384 H HN 0.244 nan 8.280 nan 0.000 0.600 385 S N 1.490 117.374 115.700 0.306 0.000 2.578 385 S HA 0.096 4.565 4.470 -0.000 0.000 0.301 385 S C 0.699 175.315 174.600 0.026 0.000 1.091 385 S CA -0.787 57.487 58.200 0.123 0.000 1.032 385 S CB 1.893 65.152 63.200 0.099 0.000 1.064 385 S HN 0.755 nan 8.310 nan 0.000 0.508 386 Q N 0.630 120.310 119.800 -0.199 0.000 2.408 386 Q HA 0.084 4.423 4.340 -0.000 0.000 0.205 386 Q C -0.487 175.463 176.000 -0.083 0.000 0.919 386 Q CA 0.145 55.749 55.803 -0.330 0.000 0.932 386 Q CB 0.138 28.565 28.738 -0.518 0.000 1.058 386 Q HN 0.660 nan 8.270 nan 0.000 0.517 387 D N 1.421 121.810 120.400 -0.019 0.000 2.348 387 D HA 0.018 4.658 4.640 -0.000 0.000 0.259 387 D C -1.855 174.497 176.300 0.087 0.000 1.296 387 D CA -1.974 52.043 54.000 0.029 0.000 0.931 387 D CB 1.227 42.049 40.800 0.036 0.000 1.067 387 D HN -0.040 nan 8.370 nan 0.000 0.503 388 P HA -0.058 nan 4.420 nan 0.000 0.222 388 P C 0.996 178.379 177.300 0.138 0.000 1.142 388 P CA 0.830 63.999 63.100 0.115 0.000 0.788 388 P CB 0.280 32.035 31.700 0.091 0.000 0.767 389 G N -1.693 107.241 108.800 0.223 0.000 3.189 389 G HA2 0.362 4.322 3.960 -0.000 0.000 0.225 389 G HA3 0.362 4.322 3.960 -0.000 0.000 0.225 389 G C 0.199 175.200 174.900 0.167 0.000 1.159 389 G CA 0.192 45.446 45.100 0.255 0.000 0.763 389 G HN 0.388 nan 8.290 nan 0.000 0.549 390 A N 0.356 123.265 122.820 0.149 0.000 2.271 390 A HA 0.596 4.916 4.320 -0.000 0.000 0.317 390 A C 1.120 178.817 177.584 0.187 0.000 1.245 390 A CA -0.645 51.484 52.037 0.153 0.000 0.857 390 A CB 1.170 20.250 19.000 0.133 0.000 1.175 390 A HN 0.200 nan 8.150 nan 0.000 0.512 391 L N 2.797 124.168 121.223 0.247 0.000 2.082 391 L HA -0.244 4.096 4.340 -0.000 0.000 0.223 391 L C 1.956 178.987 176.870 0.269 0.000 1.086 391 L CA 2.289 57.300 54.840 0.285 0.000 0.793 391 L CB -0.412 41.864 42.059 0.362 0.000 0.896 391 L HN 0.732 nan 8.230 nan 0.000 0.441 392 M N -0.540 119.185 119.600 0.208 0.000 2.700 392 M HA 0.092 4.572 4.480 -0.000 0.000 0.249 392 M C 1.052 177.483 176.300 0.219 0.000 1.082 392 M CA 0.613 55.964 55.300 0.086 0.000 1.077 392 M CB -1.999 30.626 32.600 0.041 0.000 1.477 392 M HN 0.350 nan 8.290 nan 0.000 0.529 393 A N 2.085 125.037 122.820 0.219 0.000 2.466 393 A HA 0.221 4.541 4.320 -0.000 0.000 0.238 393 A C -1.084 176.577 177.584 0.128 0.000 1.074 393 A CA -0.823 51.325 52.037 0.184 0.000 0.774 393 A CB -0.251 18.849 19.000 0.167 0.000 1.015 393 A HN 0.209 nan 8.150 nan 0.000 0.498 394 P HA 0.025 nan 4.420 nan 0.000 0.217 394 P C 0.413 177.627 177.300 -0.144 0.000 1.153 394 P CA 0.684 63.590 63.100 -0.322 0.000 0.843 394 P CB -0.007 31.380 31.700 -0.521 0.000 0.794 395 I N 1.535 122.100 120.570 -0.010 0.000 2.578 395 I HA -0.068 4.102 4.170 -0.000 0.000 0.286 395 I C 0.809 176.929 176.117 0.005 0.000 1.126 395 I CA -0.306 60.986 61.300 -0.014 0.000 1.380 395 I CB -0.701 37.288 38.000 -0.019 0.000 1.408 395 I HN -0.017 nan 8.210 nan 0.000 0.532 396 Y N 7.882 128.108 120.300 -0.124 0.000 2.712 396 Y HA 0.030 4.580 4.550 -0.000 0.000 0.333 396 Y C -0.006 175.884 175.900 -0.018 0.000 1.225 396 Y CA 0.526 58.576 58.100 -0.084 0.000 1.499 396 Y CB 0.502 38.884 38.460 -0.131 0.000 1.288 396 Y HN 0.515 nan 8.280 nan 0.000 0.575 397 T N 7.214 121.374 114.554 -0.657 0.000 3.071 397 T HA 0.142 4.491 4.350 -0.000 0.000 0.311 397 T C -1.889 172.499 174.700 -0.520 0.000 1.042 397 T CA -0.509 61.321 62.100 -0.450 0.000 1.028 397 T CB 0.314 69.035 68.868 -0.244 0.000 1.068 397 T HN 0.496 nan 8.240 nan 0.000 0.451 398 Y N 3.731 123.757 120.300 -0.457 0.000 2.319 398 Y HA 0.543 5.092 4.550 -0.000 0.000 0.328 398 Y C 0.436 176.234 175.900 -0.170 0.000 1.133 398 Y CA -0.696 57.233 58.100 -0.285 0.000 1.265 398 Y CB 0.683 39.081 38.460 -0.103 0.000 1.218 398 Y HN 0.667 nan 8.280 nan 0.000 0.508 399 T N 2.630 116.715 114.554 -0.782 0.000 2.928 399 T HA 0.380 4.730 4.350 -0.000 0.000 0.296 399 T C 0.262 174.477 174.700 -0.808 0.000 1.000 399 T CA -1.033 60.686 62.100 -0.634 0.000 0.989 399 T CB 1.653 70.390 68.868 -0.219 0.000 1.005 399 T HN 0.592 nan 8.240 nan 0.000 0.442 400 K N 2.495 122.508 120.400 -0.645 0.000 2.057 400 K HA -0.010 4.310 4.320 -0.000 0.000 0.207 400 K C 0.179 176.676 176.600 -0.173 0.000 1.049 400 K CA 1.296 57.354 56.287 -0.381 0.000 0.931 400 K CB -0.194 32.187 32.500 -0.198 0.000 0.714 400 K HN 0.658 nan 8.250 nan 0.000 0.440 401 N N 0.647 119.267 118.700 -0.133 0.000 2.800 401 N HA 0.160 4.900 4.740 -0.000 0.000 0.240 401 N C -1.328 174.179 175.510 -0.005 0.000 1.096 401 N CA -0.463 52.555 53.050 -0.054 0.000 0.877 401 N CB 0.521 38.970 38.487 -0.063 0.000 1.138 401 N HN -0.004 nan 8.380 nan 0.000 0.509 402 F N 2.180 122.088 119.950 -0.071 0.000 2.471 402 F HA 0.344 4.871 4.527 -0.000 0.000 0.353 402 F C 0.173 175.966 175.800 -0.012 0.000 1.113 402 F CA -0.332 57.655 58.000 -0.022 0.000 1.262 402 F CB 0.509 39.579 39.000 0.116 0.000 1.146 402 F HN 0.243 nan 8.300 nan 0.000 0.578 403 R N 6.605 126.539 120.500 -0.943 0.000 2.533 403 R HA 0.351 4.691 4.340 -0.000 0.000 0.288 403 R C -1.292 174.372 176.300 -1.059 0.000 1.039 403 R CA -1.130 54.493 56.100 -0.794 0.000 0.909 403 R CB 1.796 31.884 30.300 -0.352 0.000 1.195 403 R HN 0.687 nan 8.270 nan 0.000 0.438 404 L N 3.224 123.937 121.223 -0.850 0.000 2.601 404 L HA -0.020 4.319 4.340 -0.000 0.000 0.277 404 L C 0.883 177.601 176.870 -0.253 0.000 1.219 404 L CA 0.521 55.070 54.840 -0.486 0.000 0.915 404 L CB 0.465 42.349 42.059 -0.293 0.000 1.160 404 L HN 0.804 nan 8.230 nan 0.000 0.494 405 S N 2.658 118.284 115.700 -0.124 0.000 2.600 405 S HA 0.012 4.482 4.470 -0.000 0.000 0.265 405 S C 0.647 175.257 174.600 0.018 0.000 1.325 405 S CA -0.439 57.748 58.200 -0.021 0.000 1.002 405 S CB 1.521 64.752 63.200 0.053 0.000 0.921 405 S HN 0.672 nan 8.310 nan 0.000 0.554 406 Q N 0.734 120.554 119.800 0.033 0.000 2.119 406 Q HA -0.138 4.201 4.340 -0.000 0.000 0.201 406 Q C 1.537 177.578 176.000 0.068 0.000 0.972 406 Q CA 2.353 58.183 55.803 0.045 0.000 0.847 406 Q CB -0.813 27.947 28.738 0.036 0.000 0.903 406 Q HN 0.953 nan 8.270 nan 0.000 0.433 407 D N -0.362 120.079 120.400 0.068 0.000 2.190 407 D HA -0.205 4.435 4.640 -0.000 0.000 0.200 407 D C 1.009 177.378 176.300 0.116 0.000 0.992 407 D CA 1.719 55.765 54.000 0.077 0.000 0.854 407 D CB -0.094 40.748 40.800 0.070 0.000 0.936 407 D HN 0.398 nan 8.370 nan 0.000 0.462 408 D N -0.425 120.068 120.400 0.154 0.000 2.137 408 D HA -0.054 4.586 4.640 -0.000 0.000 0.202 408 D C 2.333 178.818 176.300 0.309 0.000 0.970 408 D CA 0.522 54.683 54.000 0.268 0.000 0.837 408 D CB -0.049 40.941 40.800 0.317 0.000 0.981 408 D HN 0.400 nan 8.370 nan 0.000 0.475 409 I N 1.228 121.927 120.570 0.216 0.000 2.142 409 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 409 I C 2.603 178.821 176.117 0.168 0.000 1.078 409 I CA 0.933 62.357 61.300 0.207 0.000 1.343 409 I CB -0.438 37.637 38.000 0.126 0.000 1.046 409 I HN -0.077 nan 8.210 nan 0.000 0.405 410 K N 1.386 121.856 120.400 0.117 0.000 2.059 410 K HA -0.216 4.104 4.320 -0.000 0.000 0.212 410 K C 2.061 178.715 176.600 0.091 0.000 1.050 410 K CA 2.026 58.365 56.287 0.086 0.000 0.927 410 K CB -0.515 32.022 32.500 0.061 0.000 0.714 410 K HN 0.424 nan 8.250 nan 0.000 0.447 411 G N 1.739 110.602 108.800 0.105 0.000 2.701 411 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.215 411 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.215 411 G C 1.395 176.352 174.900 0.095 0.000 1.297 411 G CA 1.033 46.184 45.100 0.084 0.000 0.807 411 G HN 0.367 nan 8.290 nan 0.000 0.608 412 I N 1.068 121.728 120.570 0.150 0.000 2.248 412 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 412 I C 2.797 179.061 176.117 0.246 0.000 1.107 412 I CA 1.545 62.956 61.300 0.185 0.000 1.373 412 I CB -0.433 37.727 38.000 0.266 0.000 1.055 412 I HN 0.349 nan 8.210 nan 0.000 0.418 413 Q N -0.563 119.354 119.800 0.195 0.000 2.297 413 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 413 Q C 2.051 178.109 176.000 0.097 0.000 0.962 413 Q CA 1.192 57.093 55.803 0.162 0.000 0.879 413 Q CB -0.146 28.669 28.738 0.128 0.000 0.947 413 Q HN 0.604 nan 8.270 nan 0.000 0.462 414 E N 0.290 120.526 120.200 0.059 0.000 2.338 414 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 414 E C 1.251 177.812 176.600 -0.064 0.000 1.007 414 E CA 0.554 56.955 56.400 0.002 0.000 0.849 414 E CB 0.257 29.955 29.700 -0.004 0.000 0.774 414 E HN 0.318 nan 8.360 nan 0.000 0.506 415 L N -1.334 119.822 121.223 -0.112 0.000 2.672 415 L HA 0.111 4.451 4.340 -0.000 0.000 0.236 415 L C 0.834 177.337 176.870 -0.613 0.000 1.092 415 L CA 0.027 54.630 54.840 -0.395 0.000 0.887 415 L CB 0.399 42.113 42.059 -0.575 0.000 1.168 415 L HN 0.107 nan 8.230 nan 0.000 0.502 416 Y N -0.487 119.828 120.300 0.025 0.000 2.640 416 Y HA 0.546 5.096 4.550 -0.000 0.000 0.274 416 Y C 1.036 176.956 175.900 0.034 0.000 1.164 416 Y CA 0.048 58.168 58.100 0.034 0.000 1.189 416 Y CB 0.857 39.347 38.460 0.050 0.000 1.333 416 Y HN -0.058 nan 8.280 nan 0.000 0.494 417 G N -0.008 108.903 108.800 0.185 0.000 2.528 417 G HA2 0.254 4.214 3.960 -0.000 0.000 0.681 417 G HA3 0.254 4.214 3.960 -0.000 0.000 0.681 417 G C 0.358 175.335 174.900 0.129 0.000 1.340 417 G CA -0.414 44.760 45.100 0.122 0.000 0.855 417 G HN 0.431 nan 8.290 nan 0.000 0.649 418 A N 0.503 123.382 122.820 0.098 0.000 1.969 418 A HA 0.484 4.804 4.320 -0.000 0.000 0.218 418 A C 1.801 179.438 177.584 0.088 0.000 1.169 418 A CA 2.720 54.814 52.037 0.095 0.000 0.635 418 A CB -0.192 18.852 19.000 0.073 0.000 0.810 418 A HN 1.769 nan 8.150 nan 0.000 0.445 419 S N -2.125 113.618 115.700 0.073 0.000 3.952 419 S HA 0.478 4.948 4.470 -0.000 0.000 0.293 419 S C -2.876 171.754 174.600 0.051 0.000 1.090 419 S CA -0.865 57.372 58.200 0.061 0.000 1.264 419 S CB -0.145 63.085 63.200 0.050 0.000 1.393 419 S HN 0.049 nan 8.310 nan 0.000 0.757 420 P HA 0.395 nan 4.420 nan 0.000 0.266 420 P C -0.709 176.607 177.300 0.026 0.000 1.195 420 P CA 0.870 63.988 63.100 0.029 0.000 0.768 420 P CB -0.149 31.567 31.700 0.026 0.000 0.838 430 P HA 0.194 nan 4.420 nan 0.000 0.263 430 P C -0.385 176.926 177.300 0.019 0.000 1.168 430 P CA 0.325 63.439 63.100 0.023 0.000 0.759 430 P CB -0.037 31.681 31.700 0.029 0.000 0.782 431 T N 2.332 116.897 114.554 0.018 0.000 2.855 431 T HA -0.012 4.338 4.350 -0.000 0.000 0.322 431 T C 0.458 175.169 174.700 0.018 0.000 1.088 431 T CA -0.701 61.410 62.100 0.018 0.000 1.104 431 T CB -0.034 68.845 68.868 0.019 0.000 0.996 431 T HN 0.408 nan 8.240 nan 0.000 0.549 432 L N 3.968 125.203 121.223 0.019 0.000 3.435 432 L HA 0.152 4.492 4.340 -0.000 0.000 0.345 432 L C 0.713 177.594 176.870 0.018 0.000 0.884 432 L CA 1.962 56.814 54.840 0.019 0.000 0.973 432 L CB -1.730 40.346 42.059 0.029 0.000 1.572 432 L HN 1.161 nan 8.230 nan 0.000 0.530 433 G N 3.436 112.238 108.800 0.004 0.000 3.225 433 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.686 433 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.686 433 G C -2.792 172.112 174.900 0.006 0.000 1.105 433 G CA -0.676 44.421 45.100 -0.004 0.000 0.831 433 G HN 0.595 nan 8.290 nan 0.000 0.578 434 P HA 0.439 nan 4.420 nan 0.000 0.271 434 P C -0.035 177.293 177.300 0.048 0.000 1.238 434 P CA -0.343 62.777 63.100 0.033 0.000 0.794 434 P CB 1.179 32.903 31.700 0.041 0.000 0.959 435 V N -0.095 119.855 119.914 0.059 0.000 2.612 435 V HA 0.430 4.550 4.120 -0.000 0.000 0.301 435 V C -0.637 175.446 176.094 -0.017 0.000 1.059 435 V CA -0.478 61.838 62.300 0.026 0.000 0.886 435 V CB 1.482 33.311 31.823 0.010 0.000 1.007 435 V HN 0.703 nan 8.190 nan 0.000 0.426 436 T N 5.727 120.213 114.554 -0.112 0.000 2.814 436 T HA 0.543 4.893 4.350 -0.000 0.000 0.297 436 T C -2.008 172.465 174.700 -0.378 0.000 0.956 436 T CA -0.903 60.892 62.100 -0.507 0.000 1.123 436 T CB 0.782 69.292 68.868 -0.596 0.000 0.902 436 T HN 0.674 nan 8.240 nan 0.000 0.528 437 P HA 0.117 nan 4.420 nan 0.000 0.272 437 P C -0.418 176.904 177.300 0.037 0.000 1.225 437 P CA 0.068 63.141 63.100 -0.045 0.000 0.800 437 P CB 0.304 32.152 31.700 0.246 0.000 0.894 438 E N 0.176 120.388 120.200 0.022 0.000 2.294 438 E HA 0.169 4.519 4.350 -0.000 0.000 0.272 438 E C 0.836 177.369 176.600 -0.112 0.000 0.896 438 E CA -0.330 56.073 56.400 0.006 0.000 0.802 438 E CB 0.663 30.351 29.700 -0.020 0.000 1.267 438 E HN 0.327 nan 8.360 nan 0.000 0.406 439 I N 0.325 120.776 120.570 -0.199 0.000 2.110 439 I HA -0.171 3.999 4.170 -0.000 0.000 0.236 439 I C 1.730 177.715 176.117 -0.219 0.000 1.068 439 I CA 0.657 61.751 61.300 -0.344 0.000 1.333 439 I CB -0.350 37.313 38.000 -0.562 0.000 1.054 439 I HN 0.402 nan 8.210 nan 0.000 0.402 440 c N 0.593 119.103 118.600 -0.150 0.000 2.533 440 c HA 0.125 4.695 4.570 -0.000 0.000 0.272 440 c C 2.624 176.663 174.090 -0.085 0.000 1.371 440 c CA 0.173 56.436 56.329 -0.109 0.000 1.758 440 c CB -0.897 41.564 42.510 -0.081 0.000 1.972 440 c HN 0.442 nan 8.230 nan 0.000 0.522 441 K N 0.812 121.167 120.400 -0.076 0.000 2.305 441 K HA -0.018 4.302 4.320 -0.000 0.000 0.199 441 K C 0.831 177.391 176.600 -0.066 0.000 1.047 441 K CA 0.616 56.868 56.287 -0.058 0.000 0.976 441 K CB 0.076 32.551 32.500 -0.042 0.000 0.765 441 K HN 0.655 nan 8.250 nan 0.000 0.474 442 Q N 1.244 120.989 119.800 -0.091 0.000 2.304 442 Q HA 0.167 4.507 4.340 -0.000 0.000 0.270 442 Q C -1.608 174.308 176.000 -0.140 0.000 1.035 442 Q CA -0.822 54.923 55.803 -0.096 0.000 0.781 442 Q CB 1.573 30.262 28.738 -0.082 0.000 1.261 442 Q HN -0.117 nan 8.270 nan 0.000 0.444 443 D N 4.385 124.706 120.400 -0.130 0.000 2.472 443 D HA 0.176 4.816 4.640 -0.000 0.000 0.248 443 D C -0.174 175.993 176.300 -0.220 0.000 1.174 443 D CA 0.781 54.679 54.000 -0.170 0.000 0.883 443 D CB 0.562 41.283 40.800 -0.132 0.000 1.149 443 D HN 0.477 nan 8.370 nan 0.000 0.488 444 I N 1.433 121.794 120.570 -0.347 0.000 2.603 444 I HA 0.229 4.399 4.170 -0.000 0.000 0.300 444 I C -0.125 175.642 176.117 -0.583 0.000 1.017 444 I CA -1.126 59.893 61.300 -0.468 0.000 1.098 444 I CB 2.561 40.158 38.000 -0.672 0.000 1.279 444 I HN -0.009 nan 8.210 nan 0.000 0.437 445 V N 6.921 126.582 119.914 -0.422 0.000 2.284 445 V HA 0.384 4.504 4.120 -0.000 0.000 0.274 445 V C -0.238 175.725 176.094 -0.218 0.000 1.023 445 V CA -0.366 61.743 62.300 -0.317 0.000 0.808 445 V CB 0.273 32.012 31.823 -0.140 0.000 1.035 445 V HN 0.439 nan 8.190 nan 0.000 0.445 446 F N 3.974 123.927 119.950 0.005 0.000 2.579 446 F HA 0.245 4.772 4.527 -0.000 0.000 0.311 446 F C 1.515 177.353 175.800 0.063 0.000 1.272 446 F CA 0.168 58.206 58.000 0.063 0.000 1.335 446 F CB 0.268 39.303 39.000 0.059 0.000 1.191 446 F HN 0.458 nan 8.300 nan 0.000 0.575 447 D N -1.197 119.417 120.400 0.357 0.000 2.454 447 D HA 0.269 4.909 4.640 -0.000 0.000 0.219 447 D C 0.606 176.971 176.300 0.108 0.000 1.081 447 D CA 0.658 54.782 54.000 0.207 0.000 0.867 447 D CB 0.785 41.729 40.800 0.239 0.000 1.054 447 D HN 0.541 nan 8.370 nan 0.000 0.500 448 G N -0.039 108.823 108.800 0.103 0.000 2.632 448 G HA2 0.612 4.572 3.960 -0.000 0.000 0.292 448 G HA3 0.612 4.572 3.960 -0.000 0.000 0.292 448 G C -1.600 173.194 174.900 -0.177 0.000 1.465 448 G CA -0.604 44.434 45.100 -0.104 0.000 0.824 448 G HN -0.024 nan 8.290 nan 0.000 0.509 449 I N -0.090 120.254 120.570 -0.377 0.000 2.894 449 I HA 0.794 4.964 4.170 -0.000 0.000 0.302 449 I C -0.234 175.652 176.117 -0.385 0.000 1.188 449 I CA -1.029 59.913 61.300 -0.597 0.000 1.014 449 I CB 2.457 39.706 38.000 -1.251 0.000 1.242 449 I HN 1.072 nan 8.210 nan 0.000 0.430 450 A N 3.984 126.658 122.820 -0.243 0.000 2.594 450 A HA 0.385 4.705 4.320 -0.000 0.000 0.301 450 A C -1.582 176.052 177.584 0.084 0.000 1.022 450 A CA -0.675 51.319 52.037 -0.073 0.000 0.738 450 A CB 1.345 20.289 19.000 -0.094 0.000 1.263 450 A HN 0.653 nan 8.150 nan 0.000 0.409 451 Q N 0.449 120.319 119.800 0.117 0.000 2.288 451 Q HA 0.602 4.942 4.340 -0.000 0.000 0.254 451 Q C -0.963 175.158 176.000 0.202 0.000 0.932 451 Q CA 0.140 56.051 55.803 0.179 0.000 0.902 451 Q CB 1.721 30.559 28.738 0.168 0.000 1.203 451 Q HN 0.611 nan 8.270 nan 0.000 0.415 452 I N 3.475 124.208 120.570 0.271 0.000 2.540 452 I HA 0.168 4.338 4.170 -0.000 0.000 0.280 452 I C -0.815 175.441 176.117 0.232 0.000 1.083 452 I CA -0.302 61.144 61.300 0.243 0.000 1.080 452 I CB 0.731 38.892 38.000 0.270 0.000 1.205 452 I HN 0.632 nan 8.210 nan 0.000 0.459 453 R N 5.471 126.068 120.500 0.161 0.000 3.079 453 R HA -0.187 4.153 4.340 -0.000 0.000 0.254 453 R C 0.652 177.024 176.300 0.121 0.000 0.900 453 R CA 1.028 57.205 56.100 0.128 0.000 0.641 453 R CB -1.679 28.689 30.300 0.112 0.000 1.307 453 R HN 1.368 nan 8.270 nan 0.000 0.477 454 G N 0.344 109.212 108.800 0.113 0.000 2.412 454 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.252 454 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.252 454 G C -0.113 174.831 174.900 0.074 0.000 1.038 454 G CA 0.971 46.123 45.100 0.087 0.000 0.628 454 G HN 0.766 nan 8.290 nan 0.000 0.531 455 E N 0.503 120.759 120.200 0.093 0.000 2.175 455 E HA 0.669 5.019 4.350 -0.000 0.000 0.278 455 E C -0.211 176.408 176.600 0.031 0.000 0.969 455 E CA -1.140 55.260 56.400 0.000 0.000 0.796 455 E CB 1.682 31.314 29.700 -0.114 0.000 1.104 455 E HN 0.362 nan 8.360 nan 0.000 0.395 456 I N 3.135 123.688 120.570 -0.029 0.000 2.342 456 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 456 I C -0.624 175.475 176.117 -0.029 0.000 1.010 456 I CA -0.498 60.839 61.300 0.062 0.000 1.308 456 I CB 0.234 38.335 38.000 0.168 0.000 1.400 456 I HN 0.450 nan 8.210 nan 0.000 0.488 457 F N 5.706 125.743 119.950 0.145 0.000 2.443 457 F HA 0.501 5.027 4.527 -0.000 0.000 0.335 457 F C -0.327 175.528 175.800 0.092 0.000 1.104 457 F CA -0.433 57.712 58.000 0.242 0.000 1.013 457 F CB 1.266 40.508 39.000 0.404 0.000 1.136 457 F HN 0.177 nan 8.300 nan 0.000 0.470 458 F N 3.500 123.554 119.950 0.174 0.000 2.403 458 F HA 0.459 4.986 4.527 -0.000 0.000 0.355 458 F C -0.597 175.289 175.800 0.143 0.000 1.119 458 F CA -0.888 57.050 58.000 -0.103 0.000 1.007 458 F CB 0.679 39.351 39.000 -0.547 0.000 1.194 458 F HN 0.172 nan 8.300 nan 0.000 0.443 459 F N 2.527 122.579 119.950 0.170 0.000 2.403 459 F HA 0.701 5.228 4.527 -0.000 0.000 0.326 459 F C 0.039 176.139 175.800 0.501 0.000 1.081 459 F CA -0.973 57.229 58.000 0.338 0.000 1.041 459 F CB 1.657 40.786 39.000 0.215 0.000 1.234 459 F HN 0.307 nan 8.300 nan 0.000 0.503 460 K N 0.485 121.272 120.400 0.645 0.000 2.653 460 K HA 0.223 4.543 4.320 -0.000 0.000 0.274 460 K C -2.195 174.670 176.600 0.441 0.000 0.974 460 K CA -0.898 55.734 56.287 0.574 0.000 0.868 460 K CB 0.807 33.743 32.500 0.727 0.000 1.408 460 K HN 0.607 nan 8.250 nan 0.000 0.397 461 D N 4.106 124.709 120.400 0.337 0.000 2.662 461 D HA -0.042 4.598 4.640 -0.000 0.000 0.233 461 D C -0.348 176.093 176.300 0.235 0.000 1.129 461 D CA 0.368 54.507 54.000 0.233 0.000 0.851 461 D CB 0.308 41.224 40.800 0.194 0.000 1.152 461 D HN 0.654 nan 8.370 nan 0.000 0.507 462 R N 0.497 120.957 120.500 -0.067 0.000 3.878 462 R HA -0.179 4.161 4.340 -0.000 0.000 0.330 462 R C -0.966 174.447 176.300 -1.478 0.000 1.186 462 R CA 0.726 56.432 56.100 -0.658 0.000 0.885 462 R CB -2.327 27.571 30.300 -0.669 0.000 1.377 462 R HN 0.620 nan 8.270 nan 0.000 0.523 463 F N -0.509 119.391 119.950 -0.083 0.000 2.704 463 F HA 0.401 4.928 4.527 -0.000 0.000 0.312 463 F C -0.387 175.188 175.800 -0.374 0.000 1.108 463 F CA -1.252 56.563 58.000 -0.308 0.000 1.005 463 F CB 0.946 39.680 39.000 -0.444 0.000 1.277 463 F HN -0.063 nan 8.300 nan 0.000 0.445 464 I N -0.593 119.753 120.570 -0.373 0.000 2.499 464 I HA 0.548 4.718 4.170 -0.000 0.000 0.288 464 I C -1.684 174.308 176.117 -0.209 0.000 1.048 464 I CA -1.122 60.027 61.300 -0.251 0.000 1.062 464 I CB 1.699 39.549 38.000 -0.250 0.000 1.238 464 I HN 0.490 nan 8.210 nan 0.000 0.426 465 W N 5.914 127.270 121.300 0.094 0.000 2.391 465 W HA 0.557 5.217 4.660 -0.000 0.000 0.311 465 W C -0.145 176.396 176.519 0.036 0.000 1.087 465 W CA -0.590 56.780 57.345 0.041 0.000 1.209 465 W CB 1.848 31.256 29.460 -0.087 0.000 1.273 465 W HN 0.615 nan 8.180 nan 0.000 0.482 466 R N 1.402 121.945 120.500 0.072 0.000 2.562 466 R HA 0.788 5.127 4.340 -0.000 0.000 0.298 466 R C -0.881 175.341 176.300 -0.129 0.000 0.961 466 R CA -0.599 55.344 56.100 -0.262 0.000 0.881 466 R CB 2.231 32.144 30.300 -0.645 0.000 1.159 466 R HN 0.316 nan 8.270 nan 0.000 0.450 467 T N 0.333 114.813 114.554 -0.123 0.000 2.894 467 T HA 0.212 4.562 4.350 -0.000 0.000 0.309 467 T C -0.312 174.359 174.700 -0.047 0.000 1.208 467 T CA -0.605 61.467 62.100 -0.048 0.000 1.016 467 T CB 2.209 71.082 68.868 0.008 0.000 1.192 467 T HN 0.424 nan 8.240 nan 0.000 0.491 468 V N 2.572 122.465 119.914 -0.035 0.000 2.581 468 V HA 0.451 4.571 4.120 -0.000 0.000 0.240 468 V C 0.764 176.848 176.094 -0.018 0.000 1.054 468 V CA 1.738 64.025 62.300 -0.021 0.000 1.076 468 V CB 0.624 32.436 31.823 -0.018 0.000 0.748 468 V HN 0.955 nan 8.190 nan 0.000 0.474 469 T N -0.502 114.033 114.554 -0.030 0.000 2.991 469 T HA 0.454 4.804 4.350 -0.000 0.000 0.303 469 T C -2.371 172.287 174.700 -0.070 0.000 1.015 469 T CA -1.138 60.930 62.100 -0.054 0.000 1.007 469 T CB 1.798 70.641 68.868 -0.043 0.000 1.034 469 T HN 0.086 nan 8.240 nan 0.000 0.446 470 P HA -0.154 nan 4.420 nan 0.000 0.219 470 P C 1.170 178.415 177.300 -0.091 0.000 1.145 470 P CA 1.105 64.127 63.100 -0.129 0.000 0.813 470 P CB 0.135 31.694 31.700 -0.234 0.000 0.771 471 R N 0.354 120.809 120.500 -0.075 0.000 2.113 471 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 471 R C 0.824 177.100 176.300 -0.040 0.000 1.129 471 R CA 1.734 57.803 56.100 -0.052 0.000 0.915 471 R CB -1.863 28.414 30.300 -0.039 0.000 0.837 471 R HN 0.348 nan 8.270 nan 0.000 0.430 472 D N 0.900 121.280 120.400 -0.034 0.000 2.361 472 D HA 0.085 4.725 4.640 -0.000 0.000 0.239 472 D C -0.182 176.099 176.300 -0.033 0.000 1.200 472 D CA -0.305 53.680 54.000 -0.025 0.000 0.915 472 D CB 0.578 41.368 40.800 -0.017 0.000 1.170 472 D HN 0.018 nan 8.370 nan 0.000 0.444 473 K N 0.088 120.473 120.400 -0.025 0.000 2.109 473 K HA 0.354 4.674 4.320 -0.000 0.000 0.243 473 K C -2.407 174.177 176.600 -0.025 0.000 1.006 473 K CA -2.037 54.229 56.287 -0.035 0.000 0.917 473 K CB 0.449 32.934 32.500 -0.025 0.000 1.081 473 K HN 0.253 nan 8.250 nan 0.000 0.468 474 P HA -0.021 nan 4.420 nan 0.000 0.266 474 P C 0.121 177.463 177.300 0.069 0.000 1.195 474 P CA 0.309 63.408 63.100 -0.001 0.000 0.768 474 P CB 0.434 32.109 31.700 -0.041 0.000 0.838 475 M N 0.887 120.523 119.600 0.059 0.000 2.595 475 M HA 0.064 4.544 4.480 -0.000 0.000 0.248 475 M C 1.279 177.623 176.300 0.073 0.000 1.119 475 M CA 0.448 55.782 55.300 0.058 0.000 1.079 475 M CB -0.734 31.883 32.600 0.028 0.000 1.472 475 M HN 0.452 nan 8.290 nan 0.000 0.501 476 G N 1.606 110.467 108.800 0.102 0.000 2.525 476 G HA2 0.300 4.260 3.960 -0.000 0.000 0.276 476 G HA3 0.300 4.260 3.960 -0.000 0.000 0.276 476 G C -2.585 172.316 174.900 0.002 0.000 1.388 476 G CA -0.681 44.365 45.100 -0.090 0.000 1.050 476 G HN 0.152 nan 8.290 nan 0.000 0.520 477 P HA 0.533 nan 4.420 nan 0.000 0.276 477 P C -0.668 176.464 177.300 -0.280 0.000 1.252 477 P CA -0.415 62.317 63.100 -0.614 0.000 0.802 477 P CB 1.135 32.537 31.700 -0.496 0.000 1.035 478 L N 0.130 121.167 121.223 -0.311 0.000 2.465 478 L HA 0.402 4.742 4.340 -0.000 0.000 0.257 478 L C -0.448 176.268 176.870 -0.257 0.000 0.988 478 L CA -1.057 53.661 54.840 -0.203 0.000 0.827 478 L CB 1.844 43.791 42.059 -0.188 0.000 1.397 478 L HN 0.191 nan 8.230 nan 0.000 0.410 479 L N 1.703 122.744 121.223 -0.303 0.000 2.439 479 L HA 0.123 4.463 4.340 -0.000 0.000 0.269 479 L C 1.419 178.032 176.870 -0.428 0.000 1.179 479 L CA -0.332 54.256 54.840 -0.420 0.000 0.828 479 L CB 1.034 42.860 42.059 -0.388 0.000 1.106 479 L HN 0.593 nan 8.230 nan 0.000 0.467 480 V N 0.848 120.552 119.914 -0.351 0.000 2.270 480 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 480 V C 2.301 178.233 176.094 -0.270 0.000 1.043 480 V CA 1.498 63.681 62.300 -0.195 0.000 1.014 480 V CB -1.068 30.740 31.823 -0.025 0.000 0.645 480 V HN 0.958 nan 8.190 nan 0.000 0.447 481 A N 0.621 123.279 122.820 -0.270 0.000 2.117 481 A HA -0.290 4.030 4.320 -0.000 0.000 0.224 481 A C 2.225 179.620 177.584 -0.316 0.000 1.167 481 A CA 2.903 54.788 52.037 -0.253 0.000 0.664 481 A CB -1.657 17.185 19.000 -0.263 0.000 0.811 481 A HN 0.695 nan 8.150 nan 0.000 0.470 482 T N -1.629 112.622 114.554 -0.506 0.000 2.962 482 T HA 0.019 4.369 4.350 -0.000 0.000 0.270 482 T C 0.917 175.153 174.700 -0.774 0.000 1.088 482 T CA 1.456 63.151 62.100 -0.675 0.000 1.127 482 T CB -0.277 68.032 68.868 -0.931 0.000 0.883 482 T HN 0.548 nan 8.240 nan 0.000 0.493 483 F N -1.957 117.663 119.950 -0.549 0.000 2.747 483 F HA 0.360 4.887 4.527 -0.000 0.000 0.305 483 F C 0.241 175.421 175.800 -1.032 0.000 1.065 483 F CA -1.326 56.094 58.000 -0.966 0.000 1.230 483 F CB 0.571 38.514 39.000 -1.762 0.000 1.027 483 F HN 0.166 nan 8.300 nan 0.000 0.607 484 W N 1.661 122.878 121.300 -0.139 0.000 1.809 484 W HA 0.345 5.005 4.660 -0.000 0.000 0.298 484 W C -2.295 174.082 176.519 -0.236 0.000 0.905 484 W CA -1.770 55.409 57.345 -0.277 0.000 1.872 484 W CB 0.016 29.009 29.460 -0.778 0.000 2.092 484 W HN -0.114 nan 8.180 nan 0.000 0.403 485 P HA -0.221 nan 4.420 nan 0.000 0.216 485 P C 1.655 178.913 177.300 -0.070 0.000 1.150 485 P CA 2.214 65.283 63.100 -0.051 0.000 0.837 485 P CB 0.257 31.976 31.700 0.032 0.000 0.786 486 E N -0.927 119.263 120.200 -0.016 0.000 2.347 486 E HA -0.085 4.265 4.350 -0.000 0.000 0.196 486 E C 0.590 176.968 176.600 -0.369 0.000 1.008 486 E CA 0.309 56.657 56.400 -0.088 0.000 0.852 486 E CB -0.655 29.048 29.700 0.004 0.000 0.783 486 E HN 0.172 nan 8.360 nan 0.000 0.505 487 L N 3.103 124.085 121.223 -0.401 0.000 2.360 487 L HA 0.241 4.580 4.340 -0.000 0.000 0.276 487 L C -2.357 174.211 176.870 -0.503 0.000 1.121 487 L CA -2.273 52.138 54.840 -0.715 0.000 0.845 487 L CB 0.528 42.193 42.059 -0.657 0.000 1.143 487 L HN -0.165 nan 8.230 nan 0.000 0.452 488 P HA 0.110 nan 4.420 nan 0.000 0.274 488 P C -1.027 176.190 177.300 -0.139 0.000 1.256 488 P CA -0.514 62.435 63.100 -0.252 0.000 0.795 488 P CB 0.370 31.986 31.700 -0.139 0.000 1.038 489 E N 1.648 121.806 120.200 -0.069 0.000 2.338 489 E HA 0.030 4.380 4.350 -0.000 0.000 0.272 489 E C -0.260 176.367 176.600 0.045 0.000 1.029 489 E CA -0.428 55.959 56.400 -0.023 0.000 0.872 489 E CB 0.070 29.752 29.700 -0.030 0.000 1.015 489 E HN 0.390 nan 8.360 nan 0.000 0.417 490 K N 3.476 123.933 120.400 0.094 0.000 3.241 490 K HA -0.145 4.175 4.320 -0.000 0.000 0.270 490 K C -0.000 176.685 176.600 0.142 0.000 1.118 490 K CA 0.460 56.830 56.287 0.138 0.000 0.792 490 K CB -1.743 30.825 32.500 0.113 0.000 1.283 490 K HN 0.685 nan 8.250 nan 0.000 0.480 491 I N -1.689 118.975 120.570 0.157 0.000 2.993 491 I HA 0.050 4.220 4.170 -0.000 0.000 0.286 491 I C 0.750 176.947 176.117 0.133 0.000 1.215 491 I CA 0.299 61.686 61.300 0.145 0.000 1.393 491 I CB 0.579 38.649 38.000 0.116 0.000 1.371 491 I HN 0.070 nan 8.210 nan 0.000 0.602 492 D N 3.421 123.910 120.400 0.148 0.000 2.441 492 D HA 0.434 5.074 4.640 -0.000 0.000 0.210 492 D C 0.202 176.541 176.300 0.064 0.000 1.102 492 D CA 0.568 54.626 54.000 0.096 0.000 0.840 492 D CB 1.054 41.898 40.800 0.073 0.000 0.990 492 D HN 0.767 nan 8.370 nan 0.000 0.505 493 A N -0.091 122.795 122.820 0.110 0.000 2.567 493 A HA 0.568 4.888 4.320 -0.000 0.000 0.291 493 A C -1.827 175.707 177.584 -0.083 0.000 1.048 493 A CA -0.598 51.497 52.037 0.097 0.000 0.661 493 A CB 1.250 20.439 19.000 0.315 0.000 1.288 493 A HN -0.115 nan 8.150 nan 0.000 0.424 494 V N 1.210 121.019 119.914 -0.174 0.000 2.653 494 V HA 0.563 4.683 4.120 -0.000 0.000 0.298 494 V C -1.583 174.461 176.094 -0.084 0.000 1.097 494 V CA -0.651 61.303 62.300 -0.576 0.000 0.908 494 V CB 0.997 32.208 31.823 -1.019 0.000 1.024 494 V HN 1.069 nan 8.190 nan 0.000 0.435 495 Y N 0.167 120.305 120.300 -0.271 0.000 2.409 495 Y HA 0.727 5.277 4.550 -0.000 0.000 0.339 495 Y C 0.161 176.017 175.900 -0.073 0.000 1.033 495 Y CA -2.424 55.628 58.100 -0.080 0.000 1.094 495 Y CB 0.946 39.433 38.460 0.044 0.000 1.210 495 Y HN 0.746 nan 8.280 nan 0.000 0.456 496 E N 2.145 122.433 120.200 0.146 0.000 2.324 496 E HA 0.456 4.806 4.350 -0.000 0.000 0.271 496 E C -0.175 176.499 176.600 0.122 0.000 1.028 496 E CA -0.439 56.024 56.400 0.105 0.000 0.890 496 E CB 0.659 30.447 29.700 0.148 0.000 1.004 496 E HN 0.928 nan 8.360 nan 0.000 0.431 497 A N 5.935 128.795 122.820 0.067 0.000 2.587 497 A HA 0.038 4.358 4.320 -0.000 0.000 0.233 497 A C -1.798 175.839 177.584 0.088 0.000 1.049 497 A CA -0.883 51.197 52.037 0.071 0.000 0.754 497 A CB -0.044 18.980 19.000 0.040 0.000 0.977 497 A HN 0.625 nan 8.150 nan 0.000 0.509 498 P HA -0.081 nan 4.420 nan 0.000 0.210 498 P C 0.340 177.651 177.300 0.019 0.000 1.191 498 P CA 1.407 64.531 63.100 0.039 0.000 0.917 498 P CB 0.132 31.821 31.700 -0.018 0.000 0.778 499 Q N -1.294 118.508 119.800 0.003 0.000 2.215 499 Q HA 0.304 4.644 4.340 -0.000 0.000 0.337 499 Q C -0.558 175.448 176.000 0.009 0.000 0.887 499 Q CA -0.062 55.742 55.803 0.002 0.000 1.134 499 Q CB 1.076 29.802 28.738 -0.020 0.000 1.303 499 Q HN 0.195 nan 8.270 nan 0.000 0.421 500 E N 1.032 121.246 120.200 0.022 0.000 2.291 500 E HA 0.111 4.461 4.350 -0.000 0.000 0.276 500 E C -0.463 176.155 176.600 0.031 0.000 0.896 500 E CA -0.283 56.131 56.400 0.023 0.000 0.774 500 E CB 1.068 30.782 29.700 0.023 0.000 1.227 500 E HN 0.107 nan 8.360 nan 0.000 0.413 501 E N 2.492 122.711 120.200 0.031 0.000 2.385 501 E HA -0.001 4.349 4.350 -0.000 0.000 0.201 501 E C -0.653 175.973 176.600 0.043 0.000 1.250 501 E CA 0.433 56.857 56.400 0.040 0.000 1.104 501 E CB -0.322 29.400 29.700 0.037 0.000 1.174 501 E HN 0.136 nan 8.360 nan 0.000 0.461 502 K N 0.286 120.706 120.400 0.034 0.000 2.208 502 K HA 0.544 4.864 4.320 -0.000 0.000 0.247 502 K C -0.547 176.067 176.600 0.024 0.000 0.953 502 K CA -0.674 55.630 56.287 0.030 0.000 0.837 502 K CB 1.899 34.396 32.500 -0.005 0.000 1.131 502 K HN 0.032 nan 8.250 nan 0.000 0.431 503 A N 1.898 124.755 122.820 0.061 0.000 2.260 503 A HA 0.487 4.807 4.320 -0.000 0.000 0.308 503 A C -0.709 176.832 177.584 -0.071 0.000 1.254 503 A CA -0.624 51.425 52.037 0.021 0.000 0.874 503 A CB 0.253 19.346 19.000 0.156 0.000 1.153 503 A HN 0.403 nan 8.150 nan 0.000 0.527 504 V N 3.153 122.863 119.914 -0.341 0.000 2.394 504 V HA 0.503 4.623 4.120 -0.000 0.000 0.282 504 V C -0.434 175.203 176.094 -0.761 0.000 1.031 504 V CA -0.175 61.746 62.300 -0.632 0.000 0.881 504 V CB 0.497 31.571 31.823 -1.249 0.000 0.982 504 V HN 0.763 nan 8.190 nan 0.000 0.451 505 F N 3.410 123.082 119.950 -0.462 0.000 2.594 505 F HA 0.794 5.321 4.527 -0.000 0.000 0.335 505 F C -0.476 175.237 175.800 -0.145 0.000 1.058 505 F CA -0.686 57.139 58.000 -0.292 0.000 0.981 505 F CB 2.074 40.897 39.000 -0.296 0.000 1.289 505 F HN 0.294 nan 8.300 nan 0.000 0.490 506 F N 0.995 121.130 119.950 0.309 0.000 2.596 506 F HA 0.688 5.215 4.527 -0.000 0.000 0.311 506 F C -0.826 175.149 175.800 0.292 0.000 1.116 506 F CA -1.137 57.046 58.000 0.306 0.000 0.957 506 F CB 2.027 41.167 39.000 0.233 0.000 1.250 506 F HN 0.426 nan 8.300 nan 0.000 0.444 507 A N 3.057 126.247 122.820 0.616 0.000 2.579 507 A HA 0.613 4.933 4.320 -0.000 0.000 0.288 507 A C 0.132 177.951 177.584 0.392 0.000 1.079 507 A CA 0.032 52.333 52.037 0.440 0.000 0.889 507 A CB 0.351 19.593 19.000 0.403 0.000 1.439 507 A HN 1.902 nan 8.150 nan 0.000 0.399 508 G N 2.379 111.329 108.800 0.251 0.000 2.543 508 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.286 508 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.286 508 G C 0.817 175.814 174.900 0.161 0.000 1.153 508 G CA 0.839 46.047 45.100 0.181 0.000 0.968 508 G HN 1.328 nan 8.290 nan 0.000 0.544 509 N N 1.498 120.281 118.700 0.137 0.000 2.270 509 N HA 0.251 4.991 4.740 -0.000 0.000 0.198 509 N C 0.106 175.671 175.510 0.092 0.000 1.117 509 N CA 0.372 53.479 53.050 0.095 0.000 0.845 509 N CB 0.133 38.653 38.487 0.056 0.000 0.980 509 N HN 0.613 nan 8.380 nan 0.000 0.486 510 E N -0.311 119.953 120.200 0.107 0.000 2.336 510 E HA 0.206 4.556 4.350 -0.000 0.000 0.267 510 E C -1.482 175.149 176.600 0.051 0.000 0.906 510 E CA -0.939 55.421 56.400 -0.067 0.000 0.781 510 E CB 1.301 30.726 29.700 -0.459 0.000 1.261 510 E HN 0.156 nan 8.360 nan 0.000 0.436 511 Y N -1.412 118.721 120.300 -0.279 0.000 2.549 511 Y HA 0.678 5.228 4.550 -0.000 0.000 0.339 511 Y C -1.156 174.590 175.900 -0.257 0.000 1.053 511 Y CA -1.365 56.625 58.100 -0.184 0.000 1.105 511 Y CB 1.284 39.604 38.460 -0.235 0.000 1.258 511 Y HN 0.430 nan 8.280 nan 0.000 0.478 512 W N 4.240 125.531 121.300 -0.014 0.000 2.884 512 W HA 0.505 5.165 4.660 -0.000 0.000 0.336 512 W C -1.638 174.832 176.519 -0.082 0.000 1.038 512 W CA -1.202 56.116 57.345 -0.044 0.000 1.247 512 W CB 2.209 31.765 29.460 0.160 0.000 1.351 512 W HN 0.531 nan 8.180 nan 0.000 0.446 513 I N 4.164 124.590 120.570 -0.239 0.000 2.359 513 I HA 0.308 4.478 4.170 -0.000 0.000 0.294 513 I C -0.837 175.188 176.117 -0.153 0.000 0.987 513 I CA -0.820 60.315 61.300 -0.276 0.000 1.225 513 I CB 1.254 38.858 38.000 -0.659 0.000 1.366 513 I HN 0.168 nan 8.210 nan 0.000 0.466 514 Y N 3.474 123.738 120.300 -0.061 0.000 2.485 514 Y HA 0.504 5.054 4.550 -0.000 0.000 0.345 514 Y C 0.203 176.131 175.900 0.047 0.000 0.998 514 Y CA -0.798 57.330 58.100 0.046 0.000 1.059 514 Y CB 2.248 40.822 38.460 0.190 0.000 1.234 514 Y HN 0.455 nan 8.280 nan 0.000 0.461 515 S N 1.567 117.375 115.700 0.179 0.000 2.668 515 S HA 0.576 5.046 4.470 -0.000 0.000 0.277 515 S C -0.274 174.393 174.600 0.112 0.000 1.170 515 S CA -0.030 58.240 58.200 0.117 0.000 0.994 515 S CB 0.706 63.930 63.200 0.040 0.000 1.051 515 S HN 1.607 nan 8.310 nan 0.000 0.484 516 A N 3.242 126.129 122.820 0.111 0.000 2.783 516 A HA -0.049 4.270 4.320 -0.000 0.000 0.292 516 A C 1.075 178.707 177.584 0.081 0.000 1.495 516 A CA 1.683 53.766 52.037 0.077 0.000 0.787 516 A CB -2.851 16.178 19.000 0.048 0.000 1.017 516 A HN 2.636 nan 8.150 nan 0.000 0.516 517 S N -3.991 111.794 115.700 0.143 0.000 3.635 517 S HA -0.109 4.361 4.470 -0.000 0.000 0.328 517 S C 0.251 174.927 174.600 0.127 0.000 1.135 517 S CA 2.233 60.520 58.200 0.144 0.000 0.942 517 S CB -2.511 60.705 63.200 0.026 0.000 0.930 517 S HN 2.768 nan 8.310 nan 0.000 0.512 518 T N 0.990 115.609 114.554 0.109 0.000 2.881 518 T HA 0.590 4.940 4.350 -0.000 0.000 0.291 518 T C -0.532 174.115 174.700 -0.089 0.000 0.990 518 T CA -0.702 61.408 62.100 0.016 0.000 0.976 518 T CB 1.024 69.893 68.868 0.000 0.000 0.970 518 T HN 0.779 nan 8.240 nan 0.000 0.438 519 L N 5.294 126.414 121.223 -0.170 0.000 2.367 519 L HA 0.439 4.779 4.340 -0.000 0.000 0.275 519 L C 0.376 177.148 176.870 -0.164 0.000 1.129 519 L CA 0.177 54.821 54.840 -0.328 0.000 0.839 519 L CB 0.552 42.434 42.059 -0.296 0.000 1.133 519 L HN 0.617 nan 8.230 nan 0.000 0.453 520 E N 4.649 124.751 120.200 -0.164 0.000 2.343 520 E HA 0.168 4.518 4.350 -0.000 0.000 0.269 520 E C -0.279 176.343 176.600 0.036 0.000 1.047 520 E CA -0.598 55.776 56.400 -0.043 0.000 0.874 520 E CB 0.677 30.358 29.700 -0.033 0.000 1.033 520 E HN 0.467 nan 8.360 nan 0.000 0.409 521 R N -0.008 120.506 120.500 0.025 0.000 2.537 521 R HA 0.195 4.535 4.340 -0.000 0.000 0.280 521 R C 1.054 177.355 176.300 0.002 0.000 1.058 521 R CA 1.430 57.528 56.100 -0.004 0.000 1.057 521 R CB 0.227 30.517 30.300 -0.016 0.000 0.973 521 R HN 0.831 nan 8.270 nan 0.000 0.438 522 G N 2.239 110.984 108.800 -0.092 0.000 2.604 522 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.205 522 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.205 522 G C -0.770 173.890 174.900 -0.400 0.000 1.186 522 G CA -0.351 44.606 45.100 -0.238 0.000 0.753 522 G HN 0.540 nan 8.290 nan 0.000 0.526 523 Y N 4.013 124.132 120.300 -0.301 0.000 2.319 523 Y HA 0.541 5.091 4.550 -0.000 0.000 0.328 523 Y C -1.543 174.154 175.900 -0.337 0.000 1.133 523 Y CA -1.749 56.050 58.100 -0.502 0.000 1.265 523 Y CB 0.874 39.022 38.460 -0.519 0.000 1.218 523 Y HN 0.163 nan 8.280 nan 0.000 0.508 524 P HA 0.387 nan 4.420 nan 0.000 0.284 524 P C -1.227 175.715 177.300 -0.597 0.000 1.258 524 P CA -0.755 61.873 63.100 -0.786 0.000 0.824 524 P CB 1.806 32.947 31.700 -0.931 0.000 1.038 525 K N 1.510 121.481 120.400 -0.715 0.000 2.532 525 K HA 0.494 4.814 4.320 -0.000 0.000 0.265 525 K C -2.775 173.673 176.600 -0.253 0.000 0.948 525 K CA -2.272 53.768 56.287 -0.412 0.000 0.842 525 K CB 1.862 34.138 32.500 -0.374 0.000 1.392 525 K HN 0.216 nan 8.250 nan 0.000 0.436 526 P HA 0.003 nan 4.420 nan 0.000 0.266 526 P C 0.203 177.566 177.300 0.105 0.000 1.195 526 P CA 0.045 63.135 63.100 -0.018 0.000 0.768 526 P CB 0.493 32.179 31.700 -0.023 0.000 0.838 527 L N 2.490 123.783 121.223 0.117 0.000 2.622 527 L HA -0.076 4.264 4.340 -0.000 0.000 0.233 527 L C 1.785 178.642 176.870 -0.022 0.000 1.156 527 L CA 0.955 55.860 54.840 0.109 0.000 0.866 527 L CB -0.616 41.542 42.059 0.166 0.000 0.980 527 L HN 0.465 nan 8.230 nan 0.000 0.448 528 T N -5.651 108.893 114.554 -0.018 0.000 3.163 528 T HA -0.045 4.305 4.350 -0.000 0.000 0.260 528 T C 1.612 176.270 174.700 -0.070 0.000 1.156 528 T CA 1.207 63.279 62.100 -0.046 0.000 1.072 528 T CB 0.097 68.948 68.868 -0.028 0.000 0.937 528 T HN 0.222 nan 8.240 nan 0.000 0.528 529 S N -0.070 115.576 115.700 -0.091 0.000 2.514 529 S HA 0.379 4.849 4.470 -0.000 0.000 0.223 529 S C 0.271 174.765 174.600 -0.177 0.000 1.046 529 S CA -0.559 57.575 58.200 -0.110 0.000 0.914 529 S CB -0.102 63.050 63.200 -0.080 0.000 0.807 529 S HN 0.304 nan 8.310 nan 0.000 0.497 530 L N 2.808 123.857 121.223 -0.290 0.000 2.640 530 L HA 0.065 4.405 4.340 -0.000 0.000 0.280 530 L C 1.736 178.469 176.870 -0.228 0.000 1.229 530 L CA 0.501 55.127 54.840 -0.357 0.000 0.919 530 L CB -0.655 41.134 42.059 -0.450 0.000 1.168 530 L HN 0.360 nan 8.230 nan 0.000 0.496 531 G N 4.723 113.428 108.800 -0.160 0.000 5.267 531 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.219 531 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.219 531 G C 0.572 175.436 174.900 -0.060 0.000 1.029 531 G CA 1.409 46.473 45.100 -0.059 0.000 0.536 531 G HN 0.674 nan 8.290 nan 0.000 0.880 532 L N -2.831 118.289 121.223 -0.171 0.000 2.304 532 L HA 0.803 5.143 4.340 -0.000 0.000 0.268 532 L C -2.272 174.523 176.870 -0.125 0.000 1.010 532 L CA -2.454 52.250 54.840 -0.227 0.000 0.813 532 L CB 1.656 43.320 42.059 -0.659 0.000 1.315 532 L HN -0.224 nan 8.230 nan 0.000 0.445 533 P HA 0.269 nan 4.420 nan 0.000 0.271 533 P C -2.508 174.756 177.300 -0.060 0.000 1.218 533 P CA -1.430 61.658 63.100 -0.020 0.000 0.780 533 P CB -0.096 31.635 31.700 0.051 0.000 0.901 534 P HA 0.046 nan 4.420 nan 0.000 0.261 534 P C 0.135 177.420 177.300 -0.024 0.000 1.650 534 P CA 0.825 63.902 63.100 -0.039 0.000 0.846 534 P CB -0.349 31.336 31.700 -0.024 0.000 1.758 535 D N -1.063 119.323 120.400 -0.025 0.000 2.415 535 D HA -0.048 4.592 4.640 -0.000 0.000 0.269 535 D C 0.372 176.666 176.300 -0.010 0.000 1.099 535 D CA 0.202 54.200 54.000 -0.002 0.000 0.865 535 D CB 0.465 41.281 40.800 0.027 0.000 1.359 535 D HN -0.079 nan 8.370 nan 0.000 0.506 536 V N 1.956 121.838 119.914 -0.054 0.000 2.224 536 V HA 0.238 4.358 4.120 -0.000 0.000 0.289 536 V C 1.548 177.553 176.094 -0.147 0.000 1.518 536 V CA -0.226 62.022 62.300 -0.087 0.000 1.533 536 V CB -0.412 31.325 31.823 -0.144 0.000 1.460 536 V HN 0.237 nan 8.190 nan 0.000 0.515 537 Q N 2.825 122.580 119.800 -0.076 0.000 2.061 537 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 537 Q C 0.934 176.897 176.000 -0.062 0.000 0.984 537 Q CA 1.244 57.013 55.803 -0.056 0.000 0.846 537 Q CB -0.260 28.472 28.738 -0.009 0.000 0.902 537 Q HN 0.873 nan 8.270 nan 0.000 0.421 538 R N 1.040 121.504 120.500 -0.059 0.000 2.198 538 R HA 0.509 4.849 4.340 -0.000 0.000 0.339 538 R C -1.074 175.125 176.300 -0.169 0.000 1.020 538 R CA -0.482 55.572 56.100 -0.076 0.000 0.864 538 R CB 1.317 31.611 30.300 -0.010 0.000 1.105 538 R HN -0.120 nan 8.270 nan 0.000 0.463 539 V N 4.320 124.006 119.914 -0.379 0.000 2.338 539 V HA -0.026 4.094 4.120 -0.000 0.000 0.255 539 V C 0.699 176.609 176.094 -0.307 0.000 1.082 539 V CA -0.017 61.985 62.300 -0.496 0.000 0.951 539 V CB 0.794 31.919 31.823 -1.164 0.000 1.102 539 V HN 0.828 nan 8.190 nan 0.000 0.489 540 D N 3.662 124.014 120.400 -0.080 0.000 2.311 540 D HA 0.013 4.653 4.640 -0.000 0.000 0.212 540 D C 0.727 177.041 176.300 0.024 0.000 0.972 540 D CA 1.327 55.326 54.000 -0.002 0.000 0.887 540 D CB 0.576 41.410 40.800 0.056 0.000 0.915 540 D HN 0.703 nan 8.370 nan 0.000 0.497 541 A N -1.078 121.791 122.820 0.082 0.000 2.581 541 A HA 0.777 5.097 4.320 -0.000 0.000 0.290 541 A C -1.549 176.189 177.584 0.257 0.000 1.119 541 A CA 0.072 52.206 52.037 0.162 0.000 0.670 541 A CB 1.494 20.585 19.000 0.152 0.000 1.280 541 A HN 0.120 nan 8.150 nan 0.000 0.425 542 A N -0.758 122.244 122.820 0.302 0.000 2.544 542 A HA 0.990 5.310 4.320 -0.000 0.000 0.291 542 A C -1.121 176.723 177.584 0.433 0.000 1.055 542 A CA 0.192 52.374 52.037 0.242 0.000 0.651 542 A CB 0.565 19.507 19.000 -0.097 0.000 1.296 542 A HN 2.643 nan 8.150 nan 0.000 0.431 543 F N -0.611 119.411 119.950 0.120 0.000 2.892 543 F HA 0.543 5.070 4.527 -0.000 0.000 0.334 543 F C -2.011 173.995 175.800 0.343 0.000 1.131 543 F CA -0.483 57.644 58.000 0.212 0.000 0.896 543 F CB 0.515 39.606 39.000 0.153 0.000 1.396 543 F HN 0.843 nan 8.300 nan 0.000 0.458 544 N N 3.054 121.818 118.700 0.106 0.000 2.296 544 N HA 0.536 5.276 4.740 -0.000 0.000 0.294 544 N C -1.831 173.898 175.510 0.365 0.000 1.033 544 N CA -0.341 52.732 53.050 0.038 0.000 0.839 544 N CB 2.555 41.104 38.487 0.104 0.000 1.395 544 N HN 0.967 nan 8.380 nan 0.000 0.479 545 W N 2.716 124.132 121.300 0.194 0.000 3.031 545 W HA 0.353 5.013 4.660 -0.000 0.000 0.337 545 W C 0.727 177.395 176.519 0.248 0.000 1.187 545 W CA -0.674 56.869 57.345 0.329 0.000 1.166 545 W CB 0.140 29.933 29.460 0.554 0.000 1.437 545 W HN 0.564 nan 8.180 nan 0.000 0.551 546 S N 1.483 117.444 115.700 0.437 0.000 2.068 546 S HA -0.455 4.015 4.470 -0.000 0.000 0.498 546 S C 1.763 176.280 174.600 -0.139 0.000 0.963 546 S CA 3.276 61.599 58.200 0.206 0.000 3.049 546 S CB -0.910 62.561 63.200 0.453 0.000 2.163 546 S HN 0.645 nan 8.310 nan 0.000 0.541 547 K N 1.263 121.427 120.400 -0.393 0.000 1.969 547 K HA -0.169 4.151 4.320 -0.000 0.000 0.216 547 K C 2.150 178.518 176.600 -0.388 0.000 1.048 547 K CA 1.925 57.993 56.287 -0.365 0.000 0.948 547 K CB -0.619 31.686 32.500 -0.326 0.000 0.726 547 K HN 0.800 nan 8.250 nan 0.000 0.442 548 N N 1.098 119.436 118.700 -0.604 0.000 2.289 548 N HA -0.171 4.569 4.740 -0.000 0.000 0.184 548 N C -0.101 175.256 175.510 -0.255 0.000 1.016 548 N CA 0.741 53.591 53.050 -0.334 0.000 0.872 548 N CB -0.191 38.169 38.487 -0.211 0.000 0.973 548 N HN 0.096 nan 8.380 nan 0.000 0.433 549 K N 0.772 121.000 120.400 -0.285 0.000 3.177 549 K HA -0.145 4.175 4.320 -0.000 0.000 0.266 549 K C -0.566 175.944 176.600 -0.149 0.000 0.937 549 K CA 0.935 57.127 56.287 -0.157 0.000 0.702 549 K CB -1.079 31.358 32.500 -0.105 0.000 1.365 549 K HN 0.601 nan 8.250 nan 0.000 0.466 550 K N -0.844 119.450 120.400 -0.177 0.000 2.399 550 K HA 0.452 4.772 4.320 -0.000 0.000 0.260 550 K C -0.280 176.188 176.600 -0.219 0.000 1.049 550 K CA -0.851 55.304 56.287 -0.220 0.000 0.890 550 K CB 1.363 33.672 32.500 -0.318 0.000 1.430 550 K HN -0.083 nan 8.250 nan 0.000 0.459 551 T N 1.220 115.646 114.554 -0.212 0.000 2.794 551 T HA 0.395 4.745 4.350 -0.000 0.000 0.280 551 T C -1.213 173.327 174.700 -0.267 0.000 0.987 551 T CA -0.479 61.520 62.100 -0.169 0.000 0.993 551 T CB 0.247 69.116 68.868 0.001 0.000 0.939 551 T HN 0.259 nan 8.240 nan 0.000 0.449 552 Y N 2.278 122.447 120.300 -0.218 0.000 2.417 552 Y HA 0.466 5.016 4.550 -0.000 0.000 0.336 552 Y C 0.017 175.709 175.900 -0.346 0.000 0.961 552 Y CA -1.176 56.825 58.100 -0.165 0.000 1.215 552 Y CB 0.264 38.731 38.460 0.011 0.000 1.120 552 Y HN 0.487 nan 8.280 nan 0.000 0.499 553 I N 5.025 125.548 120.570 -0.079 0.000 2.322 553 I HA 0.148 4.318 4.170 -0.000 0.000 0.292 553 I C -0.633 175.533 176.117 0.081 0.000 1.060 553 I CA 0.029 61.322 61.300 -0.012 0.000 1.309 553 I CB -0.385 37.636 38.000 0.034 0.000 1.415 553 I HN 0.287 nan 8.210 nan 0.000 0.492 554 F N 4.853 124.996 119.950 0.322 0.000 2.397 554 F HA 0.618 5.145 4.527 -0.000 0.000 0.331 554 F C 0.889 176.846 175.800 0.262 0.000 1.090 554 F CA -0.406 57.802 58.000 0.347 0.000 1.065 554 F CB 1.435 40.562 39.000 0.212 0.000 1.184 554 F HN 0.458 nan 8.300 nan 0.000 0.499 555 A N 1.220 124.350 122.820 0.517 0.000 2.622 555 A HA 0.600 4.920 4.320 -0.000 0.000 0.283 555 A C 0.946 178.704 177.584 0.291 0.000 0.998 555 A CA 0.281 52.535 52.037 0.362 0.000 0.985 555 A CB -0.399 18.874 19.000 0.454 0.000 1.236 555 A HN 1.281 nan 8.150 nan 0.000 0.559 556 G N 0.693 109.663 108.800 0.283 0.000 4.240 556 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.254 556 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.254 556 G C 0.620 175.635 174.900 0.192 0.000 1.712 556 G CA 0.698 45.916 45.100 0.197 0.000 1.374 556 G HN 0.345 nan 8.290 nan 0.000 0.631 557 D N 1.467 121.975 120.400 0.181 0.000 2.240 557 D HA 0.284 4.924 4.640 -0.000 0.000 0.206 557 D C 1.097 177.488 176.300 0.152 0.000 0.963 557 D CA 1.187 55.275 54.000 0.145 0.000 0.863 557 D CB 0.189 41.058 40.800 0.115 0.000 0.973 557 D HN 0.547 nan 8.370 nan 0.000 0.501 558 K N -0.328 120.163 120.400 0.150 0.000 2.395 558 K HA 0.558 4.878 4.320 -0.000 0.000 0.247 558 K C -1.129 175.490 176.600 0.033 0.000 0.973 558 K CA -1.056 55.225 56.287 -0.008 0.000 0.828 558 K CB 2.439 34.763 32.500 -0.295 0.000 1.272 558 K HN -0.026 nan 8.250 nan 0.000 0.439 559 F N -1.558 118.169 119.950 -0.372 0.000 2.599 559 F HA 0.659 5.186 4.527 -0.000 0.000 0.311 559 F C -1.372 174.160 175.800 -0.447 0.000 1.076 559 F CA -1.014 56.883 58.000 -0.171 0.000 0.937 559 F CB 1.089 40.100 39.000 0.018 0.000 1.282 559 F HN 0.443 nan 8.300 nan 0.000 0.460 560 W N 1.447 122.562 121.300 -0.310 0.000 2.804 560 W HA 0.684 5.344 4.660 -0.000 0.000 0.352 560 W C -0.693 175.627 176.519 -0.331 0.000 1.153 560 W CA -1.091 56.060 57.345 -0.324 0.000 1.119 560 W CB 2.298 31.732 29.460 -0.044 0.000 1.448 560 W HN 0.414 nan 8.180 nan 0.000 0.600 561 R N 1.617 122.184 120.500 0.111 0.000 2.514 561 R HA 0.243 4.583 4.340 -0.000 0.000 0.296 561 R C -1.330 175.078 176.300 0.181 0.000 1.012 561 R CA -0.807 55.282 56.100 -0.018 0.000 0.897 561 R CB 2.359 32.556 30.300 -0.171 0.000 1.184 561 R HN 0.338 nan 8.270 nan 0.000 0.440 562 Y N 3.564 123.826 120.300 -0.064 0.000 2.453 562 Y HA 0.369 4.919 4.550 -0.000 0.000 0.326 562 Y C -0.582 175.291 175.900 -0.045 0.000 1.186 562 Y CA -1.402 56.686 58.100 -0.021 0.000 1.200 562 Y CB 1.507 39.963 38.460 -0.007 0.000 1.247 562 Y HN 0.645 nan 8.280 nan 0.000 0.482 563 N N 3.507 121.747 118.700 -0.767 0.000 2.558 563 N HA 0.132 4.872 4.740 -0.000 0.000 0.285 563 N C -0.670 174.319 175.510 -0.867 0.000 1.112 563 N CA -0.627 52.019 53.050 -0.674 0.000 0.857 563 N CB 1.567 39.883 38.487 -0.284 0.000 1.376 563 N HN 0.608 nan 8.380 nan 0.000 0.526 564 E N 1.268 121.003 120.200 -0.776 0.000 2.338 564 E HA -0.072 4.278 4.350 -0.000 0.000 0.197 564 E C 1.764 178.259 176.600 -0.175 0.000 1.007 564 E CA 0.989 57.152 56.400 -0.396 0.000 0.849 564 E CB 0.201 29.801 29.700 -0.167 0.000 0.774 564 E HN 0.670 nan 8.360 nan 0.000 0.506 565 V N -2.342 117.466 119.914 -0.177 0.000 3.649 565 V HA 0.165 4.285 4.120 -0.000 0.000 0.275 565 V C 1.393 177.440 176.094 -0.078 0.000 1.281 565 V CA 0.485 62.727 62.300 -0.097 0.000 1.143 565 V CB -0.166 31.606 31.823 -0.085 0.000 0.892 565 V HN 0.010 nan 8.190 nan 0.000 0.441 566 K N -0.389 119.953 120.400 -0.097 0.000 2.529 566 K HA 0.329 4.649 4.320 -0.000 0.000 0.215 566 K C 0.693 177.281 176.600 -0.020 0.000 1.286 566 K CA -0.091 56.163 56.287 -0.055 0.000 0.997 566 K CB 0.590 33.054 32.500 -0.061 0.000 1.063 566 K HN 0.213 nan 8.250 nan 0.000 0.590 567 K N 1.376 121.763 120.400 -0.021 0.000 3.456 567 K HA -0.259 4.060 4.320 -0.000 0.000 0.313 567 K C -0.179 176.531 176.600 0.183 0.000 1.252 567 K CA 1.724 58.095 56.287 0.140 0.000 0.991 567 K CB -1.134 31.443 32.500 0.128 0.000 1.259 567 K HN 0.341 nan 8.250 nan 0.000 0.420 568 K N 0.927 121.374 120.400 0.078 0.000 2.156 568 K HA 0.441 4.761 4.320 -0.000 0.000 0.271 568 K C -0.289 176.362 176.600 0.084 0.000 0.995 568 K CA -0.649 55.677 56.287 0.065 0.000 0.890 568 K CB 1.560 34.067 32.500 0.011 0.000 1.073 568 K HN -0.006 nan 8.250 nan 0.000 0.454 569 M N 3.746 123.407 119.600 0.101 0.000 2.188 569 M HA 0.102 4.582 4.480 -0.000 0.000 0.357 569 M C -0.859 175.444 176.300 0.005 0.000 1.204 569 M CA -0.348 55.025 55.300 0.121 0.000 1.095 569 M CB 0.842 33.542 32.600 0.166 0.000 1.604 569 M HN 0.699 nan 8.290 nan 0.000 0.464 570 D N 6.236 126.591 120.400 -0.076 0.000 2.443 570 D HA 0.061 4.701 4.640 -0.000 0.000 0.234 570 D C -2.261 173.794 176.300 -0.408 0.000 1.172 570 D CA -0.494 53.329 54.000 -0.295 0.000 0.878 570 D CB -0.161 40.370 40.800 -0.447 0.000 1.204 570 D HN 0.376 nan 8.370 nan 0.000 0.453 571 P HA 0.158 nan 4.420 nan 0.000 0.259 571 P C 0.345 177.444 177.300 -0.334 0.000 1.211 571 P CA 0.236 63.180 63.100 -0.259 0.000 0.810 571 P CB 0.101 31.686 31.700 -0.192 0.000 0.815 572 G N 3.480 112.148 108.800 -0.221 0.000 2.196 572 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.261 572 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.261 572 G C 0.218 174.981 174.900 -0.228 0.000 0.832 572 G CA -0.467 44.539 45.100 -0.157 0.000 1.246 572 G HN 0.213 nan 8.290 nan 0.000 0.383 573 F N 2.064 121.907 119.950 -0.178 0.000 2.364 573 F HA 0.245 4.772 4.527 -0.000 0.000 0.277 573 F C 0.026 175.674 175.800 -0.253 0.000 1.218 573 F CA -0.214 57.595 58.000 -0.317 0.000 1.302 573 F CB -0.469 38.176 39.000 -0.591 0.000 1.443 573 F HN 0.304 nan 8.300 nan 0.000 0.498 574 P HA 0.260 nan 4.420 nan 0.000 0.328 574 P C -1.040 176.179 177.300 -0.135 0.000 1.305 574 P CA -0.104 62.842 63.100 -0.256 0.000 0.745 574 P CB 1.552 33.112 31.700 -0.233 0.000 1.462 575 K N -1.855 118.450 120.400 -0.158 0.000 2.315 575 K HA 0.570 4.890 4.320 -0.000 0.000 0.264 575 K C -0.918 175.730 176.600 0.079 0.000 0.928 575 K CA -0.650 55.639 56.287 0.004 0.000 0.768 575 K CB 0.296 32.847 32.500 0.084 0.000 1.477 575 K HN 0.330 nan 8.250 nan 0.000 0.363 576 L N 2.176 123.504 121.223 0.176 0.000 2.404 576 L HA 0.421 4.761 4.340 -0.000 0.000 0.272 576 L C 1.500 178.515 176.870 0.243 0.000 0.980 576 L CA -0.457 54.486 54.840 0.171 0.000 0.836 576 L CB 1.512 43.632 42.059 0.102 0.000 1.238 576 L HN 0.574 nan 8.230 nan 0.000 0.408 577 I N 2.071 122.817 120.570 0.293 0.000 2.147 577 I HA -0.381 3.789 4.170 -0.000 0.000 0.245 577 I C 2.370 178.589 176.117 0.170 0.000 1.059 577 I CA 2.100 63.515 61.300 0.191 0.000 1.320 577 I CB -0.155 37.972 38.000 0.212 0.000 1.021 577 I HN 0.838 nan 8.210 nan 0.000 0.415 578 A N -0.086 122.808 122.820 0.124 0.000 2.248 578 A HA -0.205 4.115 4.320 -0.000 0.000 0.210 578 A C 2.004 179.619 177.584 0.053 0.000 1.174 578 A CA 1.413 53.497 52.037 0.079 0.000 0.750 578 A CB -0.572 18.455 19.000 0.044 0.000 0.780 578 A HN 0.569 nan 8.150 nan 0.000 0.478 579 D N 0.061 120.501 120.400 0.066 0.000 2.234 579 D HA 0.044 4.684 4.640 -0.000 0.000 0.205 579 D C 1.602 177.890 176.300 -0.020 0.000 0.962 579 D CA 1.334 55.357 54.000 0.038 0.000 0.855 579 D CB 0.079 40.924 40.800 0.075 0.000 0.951 579 D HN 0.341 nan 8.370 nan 0.000 0.500 580 A N -0.105 122.661 122.820 -0.090 0.000 1.997 580 A HA 0.243 4.563 4.320 -0.000 0.000 0.214 580 A C 0.461 177.841 177.584 -0.340 0.000 1.458 580 A CA -0.120 51.736 52.037 -0.301 0.000 0.692 580 A CB -0.859 17.794 19.000 -0.578 0.000 1.145 580 A HN 0.199 nan 8.150 nan 0.000 0.515 581 W N 0.889 122.106 121.300 -0.139 0.000 2.034 581 W HA 0.442 5.102 4.660 -0.000 0.000 0.357 581 W C -0.268 176.139 176.519 -0.187 0.000 1.326 581 W CA -0.284 56.934 57.345 -0.212 0.000 1.318 581 W CB 0.055 29.297 29.460 -0.362 0.000 1.193 581 W HN 0.294 nan 8.180 nan 0.000 0.620 582 N N 0.829 119.545 118.700 0.026 0.000 2.407 582 N HA 0.498 5.238 4.740 -0.000 0.000 0.277 582 N C -0.464 174.991 175.510 -0.091 0.000 0.995 582 N CA -0.297 52.729 53.050 -0.039 0.000 0.903 582 N CB 1.727 40.184 38.487 -0.050 0.000 1.218 582 N HN 0.701 nan 8.380 nan 0.000 0.487 583 A N 2.073 124.843 122.820 -0.084 0.000 3.002 583 A HA -0.140 4.180 4.320 -0.000 0.000 0.272 583 A C -0.500 177.000 177.584 -0.140 0.000 1.421 583 A CA 0.163 52.137 52.037 -0.105 0.000 0.766 583 A CB -1.910 17.022 19.000 -0.114 0.000 1.034 583 A HN 0.535 nan 8.150 nan 0.000 0.541 584 I N 0.570 121.057 120.570 -0.138 0.000 2.420 584 I HA 0.370 4.540 4.170 -0.000 0.000 0.282 584 I C -1.955 174.107 176.117 -0.092 0.000 1.019 584 I CA -1.903 59.281 61.300 -0.194 0.000 1.130 584 I CB 0.939 38.717 38.000 -0.370 0.000 1.262 584 I HN 0.101 nan 8.210 nan 0.000 0.454 585 P HA 0.264 nan 4.420 nan 0.000 0.279 585 P C -0.741 176.561 177.300 0.003 0.000 1.282 585 P CA -0.459 62.632 63.100 -0.016 0.000 0.788 585 P CB 0.755 32.455 31.700 0.000 0.000 1.139 586 D N 0.303 120.721 120.400 0.030 0.000 2.304 586 D HA 0.122 4.761 4.640 -0.000 0.000 0.250 586 D C -0.022 176.308 176.300 0.050 0.000 1.107 586 D CA 0.146 54.179 54.000 0.056 0.000 0.885 586 D CB -0.409 40.429 40.800 0.064 0.000 1.192 586 D HN 0.434 nan 8.370 nan 0.000 0.436 587 N N 0.387 119.126 118.700 0.064 0.000 2.858 587 N HA -0.158 4.582 4.740 -0.000 0.000 0.247 587 N C -0.512 175.013 175.510 0.024 0.000 1.092 587 N CA -0.268 52.815 53.050 0.055 0.000 0.675 587 N CB -1.336 37.183 38.487 0.053 0.000 0.959 587 N HN 0.314 nan 8.380 nan 0.000 0.558 588 L N 0.064 121.279 121.223 -0.012 0.000 2.476 588 L HA 0.128 4.468 4.340 -0.000 0.000 0.264 588 L C 1.394 178.238 176.870 -0.043 0.000 1.224 588 L CA 0.276 55.076 54.840 -0.067 0.000 0.821 588 L CB 0.339 42.264 42.059 -0.224 0.000 1.101 588 L HN 0.188 nan 8.230 nan 0.000 0.488 589 D N -0.162 120.213 120.400 -0.042 0.000 2.454 589 D HA 0.381 5.021 4.640 -0.000 0.000 0.219 589 D C 0.091 176.350 176.300 -0.068 0.000 1.081 589 D CA 0.597 54.583 54.000 -0.023 0.000 0.867 589 D CB 1.253 42.060 40.800 0.012 0.000 1.054 589 D HN 0.553 nan 8.370 nan 0.000 0.500 590 A N -0.204 122.545 122.820 -0.119 0.000 2.456 590 A HA 0.556 4.876 4.320 -0.000 0.000 0.294 590 A C -1.901 175.509 177.584 -0.290 0.000 1.057 590 A CA -0.293 51.632 52.037 -0.187 0.000 0.623 590 A CB 1.315 20.155 19.000 -0.266 0.000 1.338 590 A HN 0.226 nan 8.150 nan 0.000 0.464 591 V N -0.738 118.972 119.914 -0.341 0.000 2.859 591 V HA 0.633 4.753 4.120 -0.000 0.000 0.257 591 V C -1.839 174.027 176.094 -0.379 0.000 1.691 591 V CA 0.384 62.308 62.300 -0.627 0.000 0.901 591 V CB 1.166 31.891 31.823 -1.829 0.000 1.246 591 V HN 2.686 nan 8.190 nan 0.000 0.466 592 V N 2.811 122.632 119.914 -0.155 0.000 2.781 592 V HA 0.912 5.032 4.120 -0.000 0.000 0.289 592 V C -1.812 174.400 176.094 0.197 0.000 1.275 592 V CA 0.100 62.430 62.300 0.049 0.000 0.936 592 V CB 1.561 33.397 31.823 0.021 0.000 1.074 592 V HN 1.244 nan 8.190 nan 0.000 0.444 593 D N 4.084 124.654 120.400 0.283 0.000 2.706 593 D HA 0.526 5.166 4.640 -0.000 0.000 0.227 593 D C -1.443 175.075 176.300 0.363 0.000 1.233 593 D CA -0.232 53.978 54.000 0.350 0.000 0.768 593 D CB 2.135 43.244 40.800 0.515 0.000 1.490 593 D HN 1.126 nan 8.370 nan 0.000 0.458 594 L N 0.423 121.835 121.223 0.315 0.000 2.415 594 L HA 0.566 4.906 4.340 -0.000 0.000 0.268 594 L C 0.149 177.170 176.870 0.252 0.000 0.984 594 L CA -0.625 54.395 54.840 0.300 0.000 0.853 594 L CB 1.809 44.021 42.059 0.255 0.000 1.215 594 L HN 0.437 nan 8.230 nan 0.000 0.419 595 Q N 0.814 120.769 119.800 0.258 0.000 2.494 595 Q HA -0.160 4.180 4.340 -0.000 0.000 0.272 595 Q C 0.555 176.665 176.000 0.184 0.000 1.145 595 Q CA 0.959 56.880 55.803 0.197 0.000 0.943 595 Q CB -1.198 27.636 28.738 0.160 0.000 1.338 595 Q HN 1.077 nan 8.270 nan 0.000 0.492 596 G N -0.308 108.639 108.800 0.244 0.000 2.448 596 G HA2 0.447 4.407 3.960 -0.000 0.000 0.309 596 G HA3 0.447 4.407 3.960 -0.000 0.000 0.309 596 G C 1.060 176.159 174.900 0.332 0.000 1.027 596 G CA 0.283 45.562 45.100 0.299 0.000 1.104 596 G HN 0.688 nan 8.290 nan 0.000 0.428 597 G N 1.358 110.284 108.800 0.210 0.000 2.280 597 G HA2 0.122 4.082 3.960 -0.000 0.000 0.282 597 G HA3 0.122 4.082 3.960 -0.000 0.000 0.282 597 G C 1.260 175.943 174.900 -0.362 0.000 1.000 597 G CA 1.072 46.240 45.100 0.113 0.000 0.751 597 G HN 2.382 nan 8.290 nan 0.000 0.515 598 G N -1.877 106.800 108.800 -0.204 0.000 2.289 598 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.280 598 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.280 598 G C -0.063 174.556 174.900 -0.468 0.000 1.089 598 G CA 0.903 45.852 45.100 -0.252 0.000 0.939 598 G HN 1.482 nan 8.290 nan 0.000 0.499 599 H N -1.071 118.009 119.070 0.015 0.000 2.907 599 H HA 0.821 5.377 4.556 -0.000 0.000 0.361 599 H C -0.245 175.031 175.328 -0.087 0.000 1.194 599 H CA -0.351 55.617 56.048 -0.132 0.000 1.152 599 H CB 2.177 31.737 29.762 -0.337 0.000 1.867 599 H HN 0.210 nan 8.280 nan 0.000 0.561 600 S N 1.179 116.838 115.700 -0.068 0.000 2.620 600 S HA 0.269 4.739 4.470 -0.000 0.000 0.244 600 S C -1.534 173.065 174.600 -0.001 0.000 1.192 600 S CA -0.648 57.528 58.200 -0.039 0.000 1.148 600 S CB -0.414 62.597 63.200 -0.316 0.000 1.106 600 S HN 0.399 nan 8.310 nan 0.000 0.474 601 Y N 2.649 122.963 120.300 0.023 0.000 2.425 601 Y HA 0.385 4.935 4.550 -0.000 0.000 0.331 601 Y C 0.068 175.819 175.900 -0.247 0.000 1.157 601 Y CA -0.170 57.909 58.100 -0.034 0.000 1.372 601 Y CB 0.261 38.735 38.460 0.024 0.000 1.253 601 Y HN 0.476 nan 8.280 nan 0.000 0.536 602 F N 3.204 122.927 119.950 -0.378 0.000 2.444 602 F HA 0.457 4.984 4.527 -0.000 0.000 0.342 602 F C -0.852 174.662 175.800 -0.478 0.000 1.121 602 F CA -1.386 56.341 58.000 -0.455 0.000 0.997 602 F CB 0.639 39.357 39.000 -0.469 0.000 1.130 602 F HN 0.231 nan 8.300 nan 0.000 0.454 603 F N 3.595 123.424 119.950 -0.201 0.000 2.421 603 F HA 0.604 5.131 4.527 -0.000 0.000 0.337 603 F C 0.140 175.870 175.800 -0.117 0.000 1.105 603 F CA -0.678 57.227 58.000 -0.159 0.000 1.049 603 F CB 1.466 40.304 39.000 -0.270 0.000 1.139 603 F HN 0.187 nan 8.300 nan 0.000 0.479 604 K N 1.121 121.591 120.400 0.116 0.000 2.557 604 K HA 0.438 4.758 4.320 -0.000 0.000 0.261 604 K C 0.469 177.118 176.600 0.083 0.000 0.932 604 K CA 0.218 56.549 56.287 0.073 0.000 0.829 604 K CB 1.992 34.528 32.500 0.059 0.000 1.358 604 K HN 0.698 nan 8.250 nan 0.000 0.430 605 G N 2.605 111.437 108.800 0.054 0.000 3.133 605 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.357 605 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.357 605 G C 0.414 175.283 174.900 -0.052 0.000 1.229 605 G CA 1.354 46.471 45.100 0.028 0.000 1.018 605 G HN 1.196 nan 8.290 nan 0.000 0.635 606 A N -1.822 120.920 122.820 -0.129 0.000 2.515 606 A HA 0.662 4.982 4.320 -0.000 0.000 0.253 606 A C -0.454 176.713 177.584 -0.694 0.000 0.863 606 A CA 0.217 52.026 52.037 -0.380 0.000 1.124 606 A CB 0.508 19.209 19.000 -0.498 0.000 1.214 606 A HN 1.015 nan 8.150 nan 0.000 0.470 607 Y N -0.547 119.718 120.300 -0.060 0.000 2.513 607 Y HA 0.532 5.082 4.550 -0.000 0.000 0.340 607 Y C -0.453 175.285 175.900 -0.269 0.000 1.055 607 Y CA -1.491 56.431 58.100 -0.297 0.000 1.020 607 Y CB 1.184 39.202 38.460 -0.737 0.000 1.301 607 Y HN 0.360 nan 8.280 nan 0.000 0.453 608 Y N 0.627 120.781 120.300 -0.244 0.000 2.387 608 Y HA 0.862 5.412 4.550 -0.000 0.000 0.330 608 Y C -1.599 174.154 175.900 -0.245 0.000 1.133 608 Y CA -1.691 56.190 58.100 -0.364 0.000 1.152 608 Y CB 0.797 38.925 38.460 -0.552 0.000 1.215 608 Y HN 0.419 nan 8.280 nan 0.000 0.466 609 L N 3.989 125.134 121.223 -0.130 0.000 2.307 609 L HA 0.420 4.760 4.340 -0.000 0.000 0.284 609 L C -0.127 176.715 176.870 -0.047 0.000 1.023 609 L CA -0.762 54.017 54.840 -0.101 0.000 0.810 609 L CB 1.752 43.764 42.059 -0.079 0.000 1.231 609 L HN 0.733 nan 8.230 nan 0.000 0.423 610 K N 4.339 124.673 120.400 -0.111 0.000 2.244 610 K HA 0.380 4.700 4.320 -0.000 0.000 0.263 610 K C -0.792 175.672 176.600 -0.228 0.000 1.103 610 K CA -0.430 55.709 56.287 -0.246 0.000 0.966 610 K CB 0.358 32.682 32.500 -0.293 0.000 1.429 610 K HN 0.575 nan 8.250 nan 0.000 0.434 611 L N 2.872 123.958 121.223 -0.229 0.000 2.371 611 L HA 0.258 4.598 4.340 -0.000 0.000 0.272 611 L C -0.024 176.759 176.870 -0.146 0.000 1.124 611 L CA -0.144 54.565 54.840 -0.219 0.000 0.816 611 L CB 1.060 42.913 42.059 -0.342 0.000 1.129 611 L HN 0.643 nan 8.230 nan 0.000 0.448 612 E N 2.643 122.779 120.200 -0.107 0.000 2.283 612 E HA 0.161 4.511 4.350 -0.000 0.000 0.271 612 E C -0.124 176.382 176.600 -0.157 0.000 1.031 612 E CA -0.292 56.059 56.400 -0.082 0.000 0.868 612 E CB 1.216 30.895 29.700 -0.035 0.000 1.094 612 E HN 0.783 nan 8.360 nan 0.000 0.401 613 N N 1.246 119.865 118.700 -0.135 0.000 2.187 613 N HA -0.160 4.580 4.740 -0.000 0.000 0.191 613 N C 1.321 176.943 175.510 0.187 0.000 1.057 613 N CA 0.120 53.138 53.050 -0.053 0.000 0.913 613 N CB -0.102 38.494 38.487 0.182 0.000 1.089 613 N HN 0.355 nan 8.380 nan 0.000 0.472 614 Q N 0.686 120.612 119.800 0.209 0.000 2.105 614 Q HA -0.067 4.273 4.340 -0.000 0.000 0.217 614 Q C -0.009 176.076 176.000 0.142 0.000 1.029 614 Q CA 1.479 57.391 55.803 0.182 0.000 0.899 614 Q CB -0.422 28.378 28.738 0.104 0.000 1.000 614 Q HN 0.144 nan 8.270 nan 0.000 0.414 615 S N -0.184 115.562 115.700 0.076 0.000 2.667 615 S HA 0.359 4.829 4.470 -0.000 0.000 0.304 615 S C -0.308 174.301 174.600 0.016 0.000 1.135 615 S CA -0.570 57.657 58.200 0.046 0.000 1.125 615 S CB 0.406 63.621 63.200 0.025 0.000 0.996 615 S HN 0.386 nan 8.310 nan 0.000 0.474 616 L N 2.556 123.789 121.223 0.016 0.000 4.283 616 L HA 0.136 4.476 4.340 -0.000 0.000 0.255 616 L C 0.988 177.838 176.870 -0.034 0.000 1.549 616 L CA 0.476 55.306 54.840 -0.016 0.000 1.038 616 L CB -1.056 41.012 42.059 0.015 0.000 1.429 616 L HN 0.595 nan 8.230 nan 0.000 0.438 617 K N -1.180 119.201 120.400 -0.033 0.000 2.481 617 K HA 0.188 4.508 4.320 -0.000 0.000 0.210 617 K C 0.576 177.153 176.600 -0.038 0.000 1.161 617 K CA -0.146 56.120 56.287 -0.035 0.000 1.023 617 K CB 0.332 32.818 32.500 -0.023 0.000 0.971 617 K HN 0.348 nan 8.250 nan 0.000 0.577 618 S N 1.655 117.335 115.700 -0.033 0.000 2.537 618 S HA 0.445 4.915 4.470 -0.000 0.000 0.275 618 S C -0.197 174.371 174.600 -0.053 0.000 1.272 618 S CA -0.467 57.720 58.200 -0.021 0.000 1.050 618 S CB 0.933 64.150 63.200 0.028 0.000 0.961 618 S HN 0.283 nan 8.310 nan 0.000 0.496 619 V N 2.434 122.313 119.914 -0.059 0.000 2.808 619 V HA 0.725 4.845 4.120 -0.000 0.000 0.308 619 V C -0.903 175.149 176.094 -0.070 0.000 1.099 619 V CA -0.972 61.279 62.300 -0.081 0.000 0.920 619 V CB 1.722 33.496 31.823 -0.082 0.000 1.014 619 V HN 0.920 nan 8.190 nan 0.000 0.425 620 K N 3.822 124.169 120.400 -0.088 0.000 2.668 620 K HA 0.462 4.782 4.320 -0.000 0.000 0.246 620 K C -2.140 174.375 176.600 -0.141 0.000 0.976 620 K CA -0.497 55.742 56.287 -0.080 0.000 0.902 620 K CB 1.856 34.310 32.500 -0.077 0.000 1.172 620 K HN 0.819 nan 8.250 nan 0.000 0.452 621 F N 3.682 123.468 119.950 -0.273 0.000 2.371 621 F HA 0.600 5.127 4.527 -0.000 0.000 0.363 621 F C -0.160 175.404 175.800 -0.392 0.000 1.122 621 F CA -0.030 57.762 58.000 -0.346 0.000 1.129 621 F CB 1.016 39.867 39.000 -0.248 0.000 1.173 621 F HN 0.545 nan 8.300 nan 0.000 0.489 622 G N 2.896 111.070 108.800 -1.043 0.000 2.690 622 G HA2 0.379 4.338 3.960 -0.000 0.000 0.291 622 G HA3 0.379 4.338 3.960 -0.000 0.000 0.291 622 G C -1.483 173.205 174.900 -0.353 0.000 1.403 622 G CA -1.025 43.683 45.100 -0.654 0.000 0.864 622 G HN 0.597 nan 8.290 nan 0.000 0.480 623 S N -0.001 115.788 115.700 0.147 0.000 2.498 623 S HA 0.045 4.515 4.470 -0.000 0.000 0.281 623 S C 1.849 176.747 174.600 0.497 0.000 1.265 623 S CA -0.188 58.172 58.200 0.266 0.000 1.071 623 S CB -0.211 63.099 63.200 0.183 0.000 0.894 623 S HN 0.765 nan 8.310 nan 0.000 0.491 624 I N 3.213 124.068 120.570 0.474 0.000 2.676 624 I HA 0.060 4.230 4.170 -0.000 0.000 0.259 624 I C 1.816 178.146 176.117 0.354 0.000 1.194 624 I CA 1.103 62.743 61.300 0.568 0.000 1.473 624 I CB -0.203 38.066 38.000 0.448 0.000 1.096 624 I HN 0.571 nan 8.210 nan 0.000 0.443 625 K N 1.039 121.537 120.400 0.164 0.000 2.555 625 K HA 0.054 4.374 4.320 -0.000 0.000 0.193 625 K C 1.135 177.774 176.600 0.067 0.000 1.032 625 K CA 0.924 57.245 56.287 0.057 0.000 1.004 625 K CB 0.188 32.666 32.500 -0.037 0.000 0.804 625 K HN 0.430 nan 8.250 nan 0.000 0.496 626 S N -1.127 114.653 115.700 0.133 0.000 2.691 626 S HA 0.016 4.485 4.470 -0.000 0.000 0.258 626 S C 0.681 175.327 174.600 0.076 0.000 1.078 626 S CA -0.176 58.079 58.200 0.092 0.000 1.000 626 S CB 0.390 63.648 63.200 0.097 0.000 0.942 626 S HN 0.287 nan 8.310 nan 0.000 0.521 627 D N -0.528 119.947 120.400 0.125 0.000 2.388 627 D HA 0.179 4.819 4.640 -0.000 0.000 0.208 627 D C 0.971 177.076 176.300 -0.325 0.000 1.035 627 D CA 0.465 54.407 54.000 -0.097 0.000 0.875 627 D CB 0.264 40.995 40.800 -0.115 0.000 0.984 627 D HN 0.338 nan 8.370 nan 0.000 0.508 628 W N 0.458 121.724 121.300 -0.057 0.000 3.103 628 W HA 0.372 5.032 4.660 -0.000 0.000 0.258 628 W C 0.418 176.854 176.519 -0.139 0.000 1.001 628 W CA -0.208 57.130 57.345 -0.012 0.000 1.940 628 W CB -0.404 29.193 29.460 0.230 0.000 1.116 628 W HN -0.266 nan 8.180 nan 0.000 0.600 629 L N 1.318 122.583 121.223 0.070 0.000 2.417 629 L HA 0.424 4.764 4.340 -0.000 0.000 0.268 629 L C 1.595 178.417 176.870 -0.080 0.000 1.158 629 L CA 0.173 54.921 54.840 -0.153 0.000 0.819 629 L CB -0.575 41.399 42.059 -0.141 0.000 1.112 629 L HN 0.344 nan 8.230 nan 0.000 0.458 630 G N 1.964 110.700 108.800 -0.107 0.000 2.607 630 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.664 630 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.664 630 G C 0.353 175.228 174.900 -0.042 0.000 1.264 630 G CA 1.038 46.099 45.100 -0.066 0.000 0.906 630 G HN 1.541 nan 8.290 nan 0.000 0.599 631 c N 0.000 118.587 118.600 -0.022 0.000 2.653 631 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 631 c CA 0.000 56.319 56.329 -0.017 0.000 1.963 631 c CB 0.000 42.492 42.510 -0.030 0.000 2.134 631 c HN 0.000 nan 8.230 nan 0.000 0.568