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 3ele_1_C DATA FIRST_RESID 2 DATA SEQUENCE VVNESXYQLG SVRSAIRELF EYGKKRAAIV GKENVYDFSI GNPSIPAPQI DATA SEQUENCE VNDTIKELVT DYDSVALHGY TSAQGDVETR AAIAEFLNNT HGTHFNADNL DATA SEQUENCE YXTXGAAASL SICFRALTSD AYDEFITIAP YFPEYKVFVN AAGARLVEVP DATA SEQUENCE ADTEHFQIDF DALEERINAH TRGVIINSPN NPSGTVYSEE TIKKLSDLLE DATA SEQUENCE KKSKEIGRPI FIIADEPYRE IVYDGIKVPF VTKYYDNTLV CYSYSKSLSL DATA SEQUENCE PGERIGYVLV PDEVYDKAEL YAAVCGAGRA LGYVCAPSLF QKXIVKCQGA DATA SEQUENCE TGDINAYKEN RDLLYEGLTR IGYHCFKPDG AFYXFVKALE DDSNAFCEKA DATA SEQUENCE KEEDVLIVAA DGFGCPGWVR ISYCVDREXI KHSXPAFEKI YKKYNK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.083 176.094 -0.018 0.000 1.182 2 V CA 0.000 62.282 62.300 -0.031 0.000 1.235 2 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 3 V N -0.090 119.813 119.914 -0.017 0.000 3.385 3 V HA 0.482 4.602 4.120 -0.001 0.000 0.301 3 V C 0.518 176.621 176.094 0.016 0.000 1.082 3 V CA -0.309 61.997 62.300 0.011 0.000 1.085 3 V CB 0.608 32.456 31.823 0.042 0.000 1.152 3 V HN 0.517 nan 8.190 nan 0.000 0.465 4 N N 0.908 119.629 118.700 0.034 0.000 2.452 4 N HA 0.027 4.767 4.740 -0.001 0.000 0.266 4 N C 0.894 176.444 175.510 0.067 0.000 1.175 4 N CA 0.365 53.437 53.050 0.037 0.000 0.945 4 N CB 0.973 39.480 38.487 0.034 0.000 1.063 4 N HN 0.839 nan 8.380 nan 0.000 0.472 5 E N 1.649 121.881 120.200 0.054 0.000 2.077 5 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 5 E C 0.487 177.158 176.600 0.119 0.000 0.989 5 E CA 0.793 57.246 56.400 0.089 0.000 0.800 5 E CB 0.071 29.799 29.700 0.047 0.000 0.746 5 E HN 0.570 nan 8.360 nan 0.000 0.452 9 Q N 0.922 120.709 119.800 -0.022 0.000 2.096 9 Q HA -0.132 4.207 4.340 -0.001 0.000 0.204 9 Q C 2.007 177.915 176.000 -0.154 0.000 0.982 9 Q CA 1.920 57.658 55.803 -0.109 0.000 0.850 9 Q CB -0.499 28.248 28.738 0.015 0.000 0.901 9 Q HN 0.553 nan 8.270 nan 0.000 0.422 10 L N 0.338 121.503 121.223 -0.097 0.000 2.131 10 L HA -0.045 4.294 4.340 -0.001 0.000 0.210 10 L C 2.025 178.827 176.870 -0.114 0.000 1.092 10 L CA 2.039 56.825 54.840 -0.090 0.000 0.759 10 L CB -0.804 41.225 42.059 -0.050 0.000 0.903 10 L HN 0.239 nan 8.230 nan 0.000 0.435 11 G N -2.163 106.548 108.800 -0.149 0.000 2.453 11 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.215 11 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.215 11 G C 1.554 176.324 174.900 -0.217 0.000 1.147 11 G CA 0.700 45.709 45.100 -0.152 0.000 0.802 11 G HN 0.526 nan 8.290 nan 0.000 0.535 12 S N -0.434 115.039 115.700 -0.379 0.000 2.458 12 S HA 0.158 4.628 4.470 -0.001 0.000 0.223 12 S C 1.073 175.544 174.600 -0.216 0.000 1.019 12 S CA 0.013 57.984 58.200 -0.381 0.000 0.937 12 S CB -0.170 62.577 63.200 -0.755 0.000 0.788 12 S HN 0.150 nan 8.310 nan 0.000 0.511 13 V N 3.397 123.201 119.914 -0.185 0.000 2.540 13 V HA 0.494 4.613 4.120 -0.001 0.000 0.297 13 V C 0.653 176.692 176.094 -0.091 0.000 1.024 13 V CA 0.345 62.576 62.300 -0.114 0.000 1.105 13 V CB -0.278 31.484 31.823 -0.100 0.000 0.938 13 V HN 0.759 nan 8.190 nan 0.000 0.482 14 R N 4.455 124.915 120.500 -0.065 0.000 2.459 14 R HA 0.678 5.017 4.340 -0.001 0.000 0.281 14 R C 0.317 176.588 176.300 -0.048 0.000 1.050 14 R CA 0.305 56.377 56.100 -0.045 0.000 1.055 14 R CB 1.197 31.483 30.300 -0.023 0.000 1.045 14 R HN 0.959 nan 8.270 nan 0.000 0.495 15 S N 0.162 115.837 115.700 -0.040 0.000 2.610 15 S HA 0.504 4.974 4.470 -0.001 0.000 0.273 15 S C 1.578 176.165 174.600 -0.023 0.000 1.274 15 S CA 0.062 58.230 58.200 -0.052 0.000 1.023 15 S CB 1.194 64.361 63.200 -0.055 0.000 0.962 15 S HN 1.073 nan 8.310 nan 0.000 0.523 16 A N 4.308 127.107 122.820 -0.036 0.000 1.873 16 A HA 0.025 4.345 4.320 -0.001 0.000 0.215 16 A C 1.931 179.542 177.584 0.044 0.000 1.186 16 A CA 1.284 53.320 52.037 -0.002 0.000 0.616 16 A CB -0.829 18.163 19.000 -0.012 0.000 0.823 16 A HN 0.871 nan 8.150 nan 0.000 0.442 17 I N -1.084 119.514 120.570 0.046 0.000 2.163 17 I HA -0.239 3.931 4.170 -0.001 0.000 0.240 17 I C 2.716 178.916 176.117 0.137 0.000 1.081 17 I CA 1.739 63.101 61.300 0.104 0.000 1.353 17 I CB -0.358 37.699 38.000 0.094 0.000 1.054 17 I HN 0.368 nan 8.210 nan 0.000 0.407 18 R N 1.169 121.728 120.500 0.097 0.000 2.083 18 R HA -0.250 4.090 4.340 -0.001 0.000 0.237 18 R C 2.242 178.652 176.300 0.184 0.000 1.137 18 R CA 2.022 58.206 56.100 0.139 0.000 0.951 18 R CB -0.229 30.117 30.300 0.077 0.000 0.851 18 R HN 0.327 nan 8.270 nan 0.000 0.434 19 E N -0.206 120.065 120.200 0.119 0.000 2.150 19 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 19 E C 1.838 178.525 176.600 0.144 0.000 0.985 19 E CA 0.901 57.365 56.400 0.107 0.000 0.814 19 E CB 0.023 29.757 29.700 0.057 0.000 0.752 19 E HN 0.255 nan 8.360 nan 0.000 0.466 20 L N -0.056 121.262 121.223 0.158 0.000 2.072 20 L HA -0.056 4.284 4.340 -0.001 0.000 0.205 20 L C 1.940 178.965 176.870 0.258 0.000 1.079 20 L CA 1.419 56.373 54.840 0.191 0.000 0.752 20 L CB -0.545 41.612 42.059 0.163 0.000 0.906 20 L HN 0.188 nan 8.230 nan 0.000 0.436 21 F N 0.268 120.281 119.950 0.106 0.000 2.171 21 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 21 F C 2.260 178.095 175.800 0.058 0.000 1.090 21 F CA 1.493 59.539 58.000 0.078 0.000 1.293 21 F CB -0.084 38.955 39.000 0.065 0.000 1.013 21 F HN 0.140 nan 8.300 nan 0.000 0.486 22 E N -0.289 119.943 120.200 0.054 0.000 2.051 22 E HA -0.271 4.079 4.350 -0.001 0.000 0.192 22 E C 2.052 178.611 176.600 -0.068 0.000 0.991 22 E CA 1.589 57.959 56.400 -0.051 0.000 0.799 22 E CB -1.392 28.340 29.700 0.053 0.000 0.748 22 E HN 0.633 nan 8.360 nan 0.000 0.449 23 Y N 1.574 121.831 120.300 -0.072 0.000 2.165 23 Y HA -0.186 4.364 4.550 -0.001 0.000 0.286 23 Y C 2.330 178.164 175.900 -0.111 0.000 1.155 23 Y CA 2.147 60.206 58.100 -0.069 0.000 1.164 23 Y CB -0.664 37.778 38.460 -0.029 0.000 0.978 23 Y HN 0.058 nan 8.280 nan 0.000 0.513 24 G N 0.006 108.706 108.800 -0.167 0.000 2.422 24 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.218 24 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.218 24 G C 1.677 176.357 174.900 -0.366 0.000 1.146 24 G CA 0.956 45.892 45.100 -0.273 0.000 0.769 24 G HN 0.399 nan 8.290 nan 0.000 0.547 25 K N 0.356 120.513 120.400 -0.406 0.000 2.057 25 K HA -0.016 4.304 4.320 -0.001 0.000 0.206 25 K C 2.577 179.006 176.600 -0.285 0.000 1.050 25 K CA 1.113 57.182 56.287 -0.364 0.000 0.935 25 K CB -0.123 32.140 32.500 -0.395 0.000 0.715 25 K HN 0.195 nan 8.250 nan 0.000 0.439 26 K N 0.379 120.607 120.400 -0.286 0.000 2.032 26 K HA -0.110 4.210 4.320 -0.001 0.000 0.209 26 K C 2.200 178.618 176.600 -0.302 0.000 1.048 26 K CA 1.057 57.191 56.287 -0.255 0.000 0.927 26 K CB -0.032 32.332 32.500 -0.227 0.000 0.712 26 K HN 0.001 nan 8.250 nan 0.000 0.441 27 R N 0.551 120.782 120.500 -0.448 0.000 2.081 27 R HA -0.058 4.281 4.340 -0.001 0.000 0.235 27 R C 2.314 178.445 176.300 -0.281 0.000 1.131 27 R CA 1.459 57.314 56.100 -0.408 0.000 0.960 27 R CB -0.918 29.059 30.300 -0.538 0.000 0.856 27 R HN 0.257 nan 8.270 nan 0.000 0.436 28 A N 1.176 123.831 122.820 -0.275 0.000 1.908 28 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 28 A C 2.364 179.842 177.584 -0.176 0.000 1.181 28 A CA 2.031 53.935 52.037 -0.220 0.000 0.627 28 A CB -0.629 18.240 19.000 -0.219 0.000 0.818 28 A HN 0.361 nan 8.150 nan 0.000 0.445 29 A N -0.599 122.119 122.820 -0.172 0.000 2.019 29 A HA -0.032 4.288 4.320 -0.001 0.000 0.219 29 A C 2.063 179.577 177.584 -0.116 0.000 1.164 29 A CA 1.592 53.550 52.037 -0.132 0.000 0.644 29 A CB -0.472 18.454 19.000 -0.123 0.000 0.805 29 A HN 0.545 nan 8.150 nan 0.000 0.449 30 I N -0.846 119.645 120.570 -0.131 0.000 2.512 30 I HA -0.074 4.096 4.170 -0.001 0.000 0.247 30 I C 2.126 178.180 176.117 -0.104 0.000 1.094 30 I CA 1.224 62.459 61.300 -0.109 0.000 1.427 30 I CB 0.062 37.994 38.000 -0.114 0.000 1.149 30 I HN 0.246 nan 8.210 nan 0.000 0.438 31 V N -1.677 118.161 119.914 -0.127 0.000 3.644 31 V HA 0.571 4.690 4.120 -0.001 0.000 0.267 31 V C 0.763 176.779 176.094 -0.130 0.000 1.277 31 V CA 0.200 62.428 62.300 -0.120 0.000 1.096 31 V CB -0.545 31.200 31.823 -0.129 0.000 0.828 31 V HN 0.475 nan 8.190 nan 0.000 0.446 32 G N -0.323 108.392 108.800 -0.140 0.000 2.907 32 G HA2 0.219 4.178 3.960 -0.001 0.000 0.686 32 G HA3 0.219 4.178 3.960 -0.001 0.000 0.686 32 G C 0.237 175.034 174.900 -0.172 0.000 1.115 32 G CA 0.263 45.281 45.100 -0.137 0.000 0.760 32 G HN 0.923 nan 8.290 nan 0.000 0.620 33 K N -0.120 120.186 120.400 -0.157 0.000 2.152 33 K HA 0.194 4.514 4.320 -0.001 0.000 0.206 33 K C 2.681 179.166 176.600 -0.192 0.000 1.048 33 K CA 2.820 59.004 56.287 -0.170 0.000 0.933 33 K CB -1.312 31.113 32.500 -0.125 0.000 0.721 33 K HN 2.169 nan 8.250 nan 0.000 0.447 34 E N 1.544 121.645 120.200 -0.166 0.000 2.333 34 E HA -0.143 4.207 4.350 -0.001 0.000 0.198 34 E C 1.633 178.077 176.600 -0.259 0.000 1.007 34 E CA 1.200 57.498 56.400 -0.169 0.000 0.845 34 E CB -0.508 29.106 29.700 -0.143 0.000 0.766 34 E HN 0.743 nan 8.360 nan 0.000 0.507 35 N N -0.436 118.067 118.700 -0.328 0.000 2.203 35 N HA 0.129 4.868 4.740 -0.001 0.000 0.207 35 N C -0.621 174.443 175.510 -0.744 0.000 1.130 35 N CA 0.136 52.912 53.050 -0.457 0.000 0.861 35 N CB 1.653 39.998 38.487 -0.237 0.000 1.005 35 N HN 0.256 nan 8.380 nan 0.000 0.507 36 V N 1.993 121.491 119.914 -0.693 0.000 2.384 36 V HA 0.271 4.391 4.120 -0.001 0.000 0.287 36 V C -0.998 174.704 176.094 -0.653 0.000 1.020 36 V CA -0.690 61.257 62.300 -0.588 0.000 0.850 36 V CB 0.753 32.374 31.823 -0.338 0.000 0.987 36 V HN 0.058 nan 8.190 nan 0.000 0.436 37 Y N 2.216 122.431 120.300 -0.141 0.000 2.804 37 Y HA 0.402 4.952 4.550 -0.001 0.000 0.330 37 Y C 0.359 176.013 175.900 -0.410 0.000 1.092 37 Y CA -1.344 56.581 58.100 -0.291 0.000 1.315 37 Y CB 0.277 38.653 38.460 -0.141 0.000 1.188 37 Y HN 0.587 nan 8.280 nan 0.000 0.512 38 D N 2.336 122.540 120.400 -0.327 0.000 2.365 38 D HA 0.173 4.813 4.640 -0.001 0.000 0.237 38 D C -0.532 175.611 176.300 -0.262 0.000 1.190 38 D CA -0.205 53.694 54.000 -0.168 0.000 0.867 38 D CB 0.183 40.966 40.800 -0.028 0.000 1.050 38 D HN 0.310 nan 8.370 nan 0.000 0.491 39 F N 1.625 121.706 119.950 0.217 0.000 2.684 39 F HA 0.119 4.645 4.527 -0.001 0.000 0.298 39 F C 2.115 178.052 175.800 0.228 0.000 1.120 39 F CA -0.358 57.781 58.000 0.231 0.000 1.332 39 F CB -0.016 39.142 39.000 0.263 0.000 0.986 39 F HN 0.288 nan 8.300 nan 0.000 0.524 40 S N 0.908 116.806 115.700 0.331 0.000 2.309 40 S HA 0.079 4.549 4.470 -0.001 0.000 0.206 40 S C 1.349 176.107 174.600 0.263 0.000 1.028 40 S CA 0.574 58.953 58.200 0.298 0.000 0.972 40 S CB -0.975 62.398 63.200 0.289 0.000 0.961 40 S HN 0.062 nan 8.310 nan 0.000 0.449 41 I N 2.101 122.787 120.570 0.194 0.000 2.618 41 I HA 0.664 4.834 4.170 -0.001 0.000 0.284 41 I C 1.161 177.371 176.117 0.155 0.000 1.146 41 I CA -0.098 61.246 61.300 0.073 0.000 1.425 41 I CB -0.613 37.237 38.000 -0.248 0.000 1.383 41 I HN 0.643 nan 8.210 nan 0.000 0.562 42 G N 4.628 113.583 108.800 0.259 0.000 3.949 42 G HA2 0.316 4.276 3.960 -0.001 0.000 0.295 42 G HA3 0.316 4.276 3.960 -0.001 0.000 0.295 42 G C 0.213 175.312 174.900 0.332 0.000 1.286 42 G CA -0.320 45.063 45.100 0.472 0.000 1.171 42 G HN 0.880 nan 8.290 nan 0.000 0.586 43 N N 1.654 120.399 118.700 0.076 0.000 2.472 43 N HA 0.319 5.059 4.740 -0.001 0.000 0.277 43 N C -2.575 172.881 175.510 -0.090 0.000 1.081 43 N CA -1.368 51.697 53.050 0.024 0.000 0.973 43 N CB 1.364 39.825 38.487 -0.044 0.000 1.105 43 N HN -0.011 nan 8.380 nan 0.000 0.470 44 P HA -0.089 nan 4.420 nan 0.000 0.263 44 P C 0.056 177.332 177.300 -0.039 0.000 1.168 44 P CA 0.396 63.477 63.100 -0.032 0.000 0.759 44 P CB 0.511 32.271 31.700 0.101 0.000 0.782 45 S N 1.917 117.611 115.700 -0.009 0.000 2.632 45 S HA 0.162 4.631 4.470 -0.001 0.000 0.237 45 S C 0.745 175.296 174.600 -0.082 0.000 1.037 45 S CA -0.384 57.792 58.200 -0.039 0.000 1.009 45 S CB -0.454 62.718 63.200 -0.047 0.000 0.974 45 S HN 0.482 nan 8.310 nan 0.000 0.544 46 I N 0.712 121.206 120.570 -0.127 0.000 2.499 46 I HA 0.640 4.810 4.170 -0.001 0.000 0.296 46 I C -2.729 173.352 176.117 -0.060 0.000 0.992 46 I CA -2.549 58.648 61.300 -0.173 0.000 1.297 46 I CB 1.124 38.927 38.000 -0.328 0.000 1.410 46 I HN -0.159 nan 8.210 nan 0.000 0.507 47 P HA 0.244 nan 4.420 nan 0.000 0.276 47 P C -0.422 176.874 177.300 -0.007 0.000 1.244 47 P CA -0.341 62.746 63.100 -0.021 0.000 0.801 47 P CB 1.003 32.691 31.700 -0.020 0.000 1.006 48 A N 3.227 126.047 122.820 0.000 0.000 2.483 48 A HA 0.323 4.643 4.320 -0.001 0.000 0.238 48 A C -1.791 175.799 177.584 0.009 0.000 1.070 48 A CA -0.875 51.167 52.037 0.008 0.000 0.770 48 A CB -1.507 17.491 19.000 -0.002 0.000 1.008 48 A HN 0.469 nan 8.150 nan 0.000 0.497 49 P HA 0.046 nan 4.420 nan 0.000 0.268 49 P C 0.152 177.458 177.300 0.010 0.000 1.205 49 P CA -0.012 63.098 63.100 0.016 0.000 0.771 49 P CB 0.746 32.460 31.700 0.023 0.000 0.858 50 Q N 2.606 122.412 119.800 0.009 0.000 2.248 50 Q HA -0.193 4.146 4.340 -0.001 0.000 0.208 50 Q C 1.603 177.609 176.000 0.008 0.000 0.984 50 Q CA 1.442 57.250 55.803 0.008 0.000 0.875 50 Q CB -1.092 27.651 28.738 0.008 0.000 0.910 50 Q HN 0.451 nan 8.270 nan 0.000 0.433 51 I N -0.887 119.688 120.570 0.007 0.000 2.423 51 I HA -0.214 3.956 4.170 -0.001 0.000 0.254 51 I C 1.620 177.738 176.117 0.002 0.000 1.151 51 I CA 0.847 62.150 61.300 0.004 0.000 1.421 51 I CB -0.271 37.729 38.000 0.001 0.000 1.079 51 I HN 0.078 nan 8.210 nan 0.000 0.431 52 V N 0.969 120.884 119.914 0.002 0.000 2.223 52 V HA -0.294 3.826 4.120 -0.001 0.000 0.244 52 V C 2.293 178.401 176.094 0.024 0.000 1.045 52 V CA 2.271 64.575 62.300 0.006 0.000 1.000 52 V CB -0.996 30.826 31.823 -0.003 0.000 0.635 52 V HN 0.425 nan 8.190 nan 0.000 0.445 53 N N 0.139 118.853 118.700 0.023 0.000 2.223 53 N HA -0.141 4.599 4.740 -0.001 0.000 0.185 53 N C 1.494 177.018 175.510 0.023 0.000 1.016 53 N CA 1.404 54.472 53.050 0.029 0.000 0.863 53 N CB -0.481 38.020 38.487 0.023 0.000 0.983 53 N HN 0.492 nan 8.380 nan 0.000 0.429 54 D N -0.160 120.250 120.400 0.016 0.000 2.084 54 D HA -0.072 4.568 4.640 -0.001 0.000 0.194 54 D C 1.770 178.076 176.300 0.011 0.000 0.990 54 D CA 1.255 55.263 54.000 0.012 0.000 0.826 54 D CB -0.729 40.077 40.800 0.010 0.000 0.971 54 D HN 0.186 nan 8.370 nan 0.000 0.453 55 T N 1.233 115.793 114.554 0.009 0.000 2.720 55 T HA -0.124 4.226 4.350 -0.001 0.000 0.268 55 T C 2.221 176.921 174.700 -0.001 0.000 1.037 55 T CA 0.720 62.822 62.100 0.003 0.000 1.144 55 T CB -0.331 68.535 68.868 -0.004 0.000 0.864 55 T HN 0.149 nan 8.240 nan 0.000 0.444 56 I N 1.529 122.107 120.570 0.013 0.000 2.163 56 I HA -0.231 3.938 4.170 -0.001 0.000 0.243 56 I C 3.131 179.247 176.117 -0.001 0.000 1.085 56 I CA 1.859 63.164 61.300 0.008 0.000 1.347 56 I CB -0.555 37.480 38.000 0.059 0.000 1.044 56 I HN 0.274 nan 8.210 nan 0.000 0.408 57 K N 0.706 121.113 120.400 0.011 0.000 2.063 57 K HA -0.217 4.103 4.320 -0.001 0.000 0.208 57 K C 1.839 178.445 176.600 0.009 0.000 1.048 57 K CA 1.900 58.194 56.287 0.011 0.000 0.928 57 K CB -1.059 31.450 32.500 0.014 0.000 0.713 57 K HN 0.513 nan 8.250 nan 0.000 0.442 58 E N 0.079 120.285 120.200 0.009 0.000 2.072 58 E HA -0.059 4.291 4.350 -0.001 0.000 0.191 58 E C 2.230 178.845 176.600 0.025 0.000 0.985 58 E CA 1.144 57.554 56.400 0.016 0.000 0.801 58 E CB -0.237 29.474 29.700 0.018 0.000 0.750 58 E HN 0.492 nan 8.360 nan 0.000 0.452 59 L N 0.495 121.722 121.223 0.007 0.000 1.994 59 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 59 L C 2.531 179.397 176.870 -0.007 0.000 1.071 59 L CA 0.815 55.655 54.840 0.000 0.000 0.745 59 L CB -0.485 41.496 42.059 -0.130 0.000 0.892 59 L HN 0.029 nan 8.230 nan 0.000 0.431 60 V N -0.480 119.413 119.914 -0.034 0.000 2.469 60 V HA -0.293 3.827 4.120 -0.001 0.000 0.251 60 V C 2.459 178.567 176.094 0.023 0.000 1.064 60 V CA 2.348 64.644 62.300 -0.007 0.000 1.066 60 V CB -0.743 31.087 31.823 0.012 0.000 0.667 60 V HN 0.524 nan 8.190 nan 0.000 0.461 61 T N -0.882 113.685 114.554 0.022 0.000 2.894 61 T HA -0.066 4.284 4.350 -0.001 0.000 0.258 61 T C 1.435 176.151 174.700 0.026 0.000 1.043 61 T CA 1.379 63.493 62.100 0.023 0.000 1.141 61 T CB -0.119 68.759 68.868 0.017 0.000 0.873 61 T HN 0.489 nan 8.240 nan 0.000 0.449 62 D N -0.849 119.573 120.400 0.036 0.000 2.431 62 D HA 0.144 4.784 4.640 -0.001 0.000 0.227 62 D C 0.188 176.510 176.300 0.037 0.000 1.030 62 D CA 0.007 54.024 54.000 0.028 0.000 0.897 62 D CB -0.131 40.681 40.800 0.019 0.000 1.058 62 D HN 0.285 nan 8.370 nan 0.000 0.500 63 Y N 2.322 122.587 120.300 -0.058 0.000 2.425 63 Y HA 0.118 4.668 4.550 -0.001 0.000 0.331 63 Y C 0.294 176.148 175.900 -0.077 0.000 1.157 63 Y CA -0.896 57.160 58.100 -0.074 0.000 1.372 63 Y CB 0.536 38.933 38.460 -0.105 0.000 1.253 63 Y HN -0.219 nan 8.280 nan 0.000 0.536 64 D N 2.863 123.282 120.400 0.030 0.000 2.520 64 D HA -0.095 4.545 4.640 -0.001 0.000 0.243 64 D C 1.149 177.524 176.300 0.124 0.000 1.160 64 D CA 0.919 54.949 54.000 0.049 0.000 0.877 64 D CB 1.039 41.823 40.800 -0.027 0.000 1.150 64 D HN 0.603 nan 8.370 nan 0.000 0.494 65 S N 2.319 118.063 115.700 0.075 0.000 2.370 65 S HA -0.165 4.305 4.470 -0.001 0.000 0.226 65 S C 1.844 176.508 174.600 0.107 0.000 1.033 65 S CA 1.247 59.502 58.200 0.091 0.000 1.011 65 S CB -0.069 63.198 63.200 0.111 0.000 0.852 65 S HN 0.460 nan 8.310 nan 0.000 0.457 66 V N 1.724 121.685 119.914 0.078 0.000 2.307 66 V HA -0.087 4.033 4.120 -0.001 0.000 0.245 66 V C 2.764 178.892 176.094 0.056 0.000 1.045 66 V CA 1.699 64.036 62.300 0.063 0.000 1.024 66 V CB -1.271 30.578 31.823 0.043 0.000 0.651 66 V HN 0.583 nan 8.190 nan 0.000 0.449 67 A N -0.179 122.692 122.820 0.086 0.000 1.933 67 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 67 A C 2.150 179.790 177.584 0.092 0.000 1.175 67 A CA 1.996 54.118 52.037 0.143 0.000 0.628 67 A CB -0.537 18.596 19.000 0.222 0.000 0.814 67 A HN 0.443 nan 8.150 nan 0.000 0.444 68 L N -0.755 120.461 121.223 -0.012 0.000 2.027 68 L HA -0.128 4.212 4.340 -0.001 0.000 0.206 68 L C 1.999 178.591 176.870 -0.462 0.000 1.074 68 L CA 2.082 56.650 54.840 -0.454 0.000 0.745 68 L CB -0.700 41.012 42.059 -0.579 0.000 0.898 68 L HN 0.533 nan 8.230 nan 0.000 0.433 69 H N -0.685 118.308 119.070 -0.129 0.000 2.539 69 H HA 0.325 4.881 4.556 -0.001 0.000 0.269 69 H C 0.971 176.201 175.328 -0.163 0.000 0.980 69 H CA 0.368 56.324 56.048 -0.153 0.000 1.152 69 H CB -0.508 29.175 29.762 -0.132 0.000 1.407 69 H HN 0.404 nan 8.280 nan 0.000 0.564 70 G N 0.040 108.814 108.800 -0.043 0.000 2.606 70 G HA2 0.122 4.082 3.960 -0.001 0.000 0.252 70 G HA3 0.122 4.082 3.960 -0.001 0.000 0.252 70 G C -0.761 174.105 174.900 -0.057 0.000 1.206 70 G CA -0.445 44.615 45.100 -0.068 0.000 0.861 70 G HN 0.105 nan 8.290 nan 0.000 0.561 71 Y N 0.057 120.364 120.300 0.012 0.000 2.597 71 Y HA 0.258 4.807 4.550 -0.001 0.000 0.336 71 Y C 1.697 177.596 175.900 -0.002 0.000 1.216 71 Y CA 0.362 58.465 58.100 0.006 0.000 1.463 71 Y CB 0.583 39.051 38.460 0.014 0.000 1.303 71 Y HN 0.630 nan 8.280 nan 0.000 0.576 72 T N -1.386 113.270 114.554 0.169 0.000 2.923 72 T HA 0.545 4.895 4.350 -0.001 0.000 0.281 72 T C 0.155 174.895 174.700 0.067 0.000 0.995 72 T CA -0.814 61.334 62.100 0.080 0.000 0.985 72 T CB 0.956 69.839 68.868 0.025 0.000 1.114 72 T HN 0.668 nan 8.240 nan 0.000 0.548 73 S N 0.218 115.937 115.700 0.032 0.000 2.576 73 S HA 0.392 4.862 4.470 -0.001 0.000 0.272 73 S C 1.818 176.409 174.600 -0.015 0.000 1.352 73 S CA -0.413 57.796 58.200 0.016 0.000 1.021 73 S CB 0.038 63.252 63.200 0.023 0.000 0.887 73 S HN 1.219 nan 8.310 nan 0.000 0.542 74 A N 1.941 124.756 122.820 -0.008 0.000 1.892 74 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 74 A C 2.417 179.849 177.584 -0.254 0.000 1.188 74 A CA 1.841 53.861 52.037 -0.029 0.000 0.631 74 A CB -1.078 17.970 19.000 0.081 0.000 0.822 74 A HN 0.985 nan 8.150 nan 0.000 0.447 75 Q N -0.456 119.213 119.800 -0.218 0.000 2.436 75 Q HA 0.287 4.627 4.340 -0.001 0.000 0.209 75 Q C 0.846 176.656 176.000 -0.317 0.000 0.965 75 Q CA 1.201 56.736 55.803 -0.447 0.000 0.910 75 Q CB -0.971 27.817 28.738 0.083 0.000 0.980 75 Q HN 1.475 nan 8.270 nan 0.000 0.491 76 G N 1.003 109.700 108.800 -0.171 0.000 2.612 76 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.686 76 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.686 76 G C -1.585 173.296 174.900 -0.032 0.000 1.274 76 G CA -0.470 44.573 45.100 -0.095 0.000 0.849 76 G HN 0.231 nan 8.290 nan 0.000 0.595 77 D N -0.598 119.791 120.400 -0.018 0.000 2.525 77 D HA 0.176 4.816 4.640 -0.001 0.000 0.235 77 D C 1.621 177.926 176.300 0.008 0.000 1.137 77 D CA 0.454 54.455 54.000 0.001 0.000 0.868 77 D CB 1.691 42.489 40.800 -0.003 0.000 1.180 77 D HN 0.598 nan 8.370 nan 0.000 0.465 78 V N 2.941 122.865 119.914 0.017 0.000 2.407 78 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 78 V C 1.687 177.791 176.094 0.017 0.000 1.055 78 V CA 1.948 64.260 62.300 0.019 0.000 1.049 78 V CB -0.120 31.716 31.823 0.021 0.000 0.662 78 V HN 0.456 nan 8.190 nan 0.000 0.455 79 E N -0.098 120.113 120.200 0.019 0.000 2.110 79 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 79 E C 2.240 178.847 176.600 0.013 0.000 0.988 79 E CA 1.993 58.405 56.400 0.020 0.000 0.804 79 E CB -0.633 29.084 29.700 0.028 0.000 0.745 79 E HN 0.637 nan 8.360 nan 0.000 0.458 80 T N 0.384 114.942 114.554 0.006 0.000 2.737 80 T HA -0.080 4.270 4.350 -0.001 0.000 0.265 80 T C 1.796 176.500 174.700 0.006 0.000 1.038 80 T CA 1.215 63.316 62.100 0.002 0.000 1.144 80 T CB -0.122 68.744 68.868 -0.002 0.000 0.866 80 T HN 0.096 nan 8.240 nan 0.000 0.434 81 R N 1.008 121.508 120.500 0.001 0.000 2.066 81 R HA 0.107 4.447 4.340 -0.001 0.000 0.232 81 R C 2.879 179.172 176.300 -0.010 0.000 1.131 81 R CA 1.192 57.282 56.100 -0.016 0.000 0.955 81 R CB -0.505 29.795 30.300 -0.000 0.000 0.851 81 R HN 0.342 nan 8.270 nan 0.000 0.432 82 A N 1.487 124.313 122.820 0.010 0.000 1.883 82 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 82 A C 2.401 180.004 177.584 0.032 0.000 1.186 82 A CA 1.803 53.853 52.037 0.022 0.000 0.624 82 A CB -0.745 18.268 19.000 0.022 0.000 0.822 82 A HN 0.403 nan 8.150 nan 0.000 0.444 83 A N -0.270 122.568 122.820 0.030 0.000 1.933 83 A HA -0.081 4.239 4.320 -0.001 0.000 0.218 83 A C 2.118 179.748 177.584 0.076 0.000 1.175 83 A CA 1.570 53.634 52.037 0.045 0.000 0.628 83 A CB -0.579 18.436 19.000 0.025 0.000 0.814 83 A HN 0.526 nan 8.150 nan 0.000 0.444 84 I N -0.532 120.067 120.570 0.048 0.000 2.233 84 I HA -0.213 3.957 4.170 -0.001 0.000 0.243 84 I C 3.002 179.168 176.117 0.081 0.000 1.093 84 I CA 0.812 62.147 61.300 0.059 0.000 1.380 84 I CB -0.488 37.457 38.000 -0.092 0.000 1.067 84 I HN 0.347 nan 8.210 nan 0.000 0.413 85 A N 0.967 123.806 122.820 0.032 0.000 1.869 85 A HA -0.309 4.011 4.320 -0.001 0.000 0.218 85 A C 2.215 179.865 177.584 0.110 0.000 1.203 85 A CA 2.305 54.397 52.037 0.092 0.000 0.638 85 A CB -0.862 18.188 19.000 0.084 0.000 0.831 85 A HN 0.484 nan 8.150 nan 0.000 0.450 86 E N -1.734 118.515 120.200 0.082 0.000 2.077 86 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 86 E C 1.817 178.445 176.600 0.047 0.000 0.989 86 E CA 1.297 57.727 56.400 0.049 0.000 0.800 86 E CB -0.295 29.437 29.700 0.053 0.000 0.746 86 E HN 0.711 nan 8.360 nan 0.000 0.452 87 F N 1.587 121.521 119.950 -0.026 0.000 2.095 87 F HA -0.190 4.337 4.527 -0.001 0.000 0.298 87 F C 1.939 177.692 175.800 -0.078 0.000 1.104 87 F CA 1.354 59.329 58.000 -0.041 0.000 1.232 87 F CB -0.187 38.808 39.000 -0.007 0.000 0.987 87 F HN -0.098 nan 8.300 nan 0.000 0.475 88 L N 0.186 121.372 121.223 -0.062 0.000 2.083 88 L HA -0.248 4.092 4.340 -0.001 0.000 0.209 88 L C 2.106 178.845 176.870 -0.218 0.000 1.083 88 L CA 1.265 56.028 54.840 -0.128 0.000 0.752 88 L CB -0.870 41.262 42.059 0.122 0.000 0.899 88 L HN 0.187 nan 8.230 nan 0.000 0.433 89 N N -0.070 118.534 118.700 -0.160 0.000 2.171 89 N HA -0.126 4.614 4.740 -0.001 0.000 0.184 89 N C 1.612 176.941 175.510 -0.301 0.000 1.021 89 N CA 0.979 53.875 53.050 -0.257 0.000 0.854 89 N CB -0.439 37.919 38.487 -0.215 0.000 0.994 89 N HN 0.279 nan 8.380 nan 0.000 0.426 90 N N 0.096 118.623 118.700 -0.288 0.000 2.142 90 N HA -0.047 4.693 4.740 -0.001 0.000 0.186 90 N C 1.548 176.819 175.510 -0.398 0.000 1.023 90 N CA 1.204 54.082 53.050 -0.286 0.000 0.852 90 N CB -0.719 37.635 38.487 -0.223 0.000 0.998 90 N HN 0.232 nan 8.380 nan 0.000 0.424 91 T N 0.097 114.262 114.554 -0.648 0.000 2.812 91 T HA -0.029 4.321 4.350 -0.001 0.000 0.264 91 T C 0.949 175.148 174.700 -0.835 0.000 1.042 91 T CA 1.049 62.626 62.100 -0.871 0.000 1.140 91 T CB -0.067 67.946 68.868 -1.424 0.000 0.870 91 T HN 0.408 nan 8.240 nan 0.000 0.445 92 H N -0.938 117.905 119.070 -0.380 0.000 3.058 92 H HA 0.388 4.943 4.556 -0.001 0.000 0.266 92 H C 1.756 176.924 175.328 -0.267 0.000 1.135 92 H CA 0.418 56.275 56.048 -0.317 0.000 1.174 92 H CB 0.614 30.065 29.762 -0.518 0.000 1.581 92 H HN 0.474 nan 8.280 nan 0.000 0.553 93 G N 2.303 110.966 108.800 -0.227 0.000 2.143 93 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.248 93 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.248 93 G C 0.795 175.450 174.900 -0.407 0.000 0.991 93 G CA 0.733 45.673 45.100 -0.266 0.000 0.689 93 G HN 0.573 nan 8.290 nan 0.000 0.522 94 T N -2.916 111.363 114.554 -0.459 0.000 2.729 94 T HA 0.577 4.926 4.350 -0.001 0.000 0.298 94 T C 0.515 174.684 174.700 -0.885 0.000 1.013 94 T CA 0.113 61.832 62.100 -0.635 0.000 0.957 94 T CB 1.053 69.421 68.868 -0.833 0.000 1.130 94 T HN 0.319 nan 8.240 nan 0.000 0.526 95 H N -0.435 118.279 119.070 -0.593 0.000 2.651 95 H HA 0.284 4.840 4.556 -0.001 0.000 0.241 95 H C -0.772 174.402 175.328 -0.257 0.000 1.225 95 H CA -0.509 55.342 56.048 -0.328 0.000 0.942 95 H CB -0.302 29.330 29.762 -0.217 0.000 1.996 95 H HN 0.383 nan 8.280 nan 0.000 0.600 96 F N 2.560 122.528 119.950 0.031 0.000 2.444 96 F HA 0.092 4.619 4.527 -0.001 0.000 0.331 96 F C 1.223 177.026 175.800 0.005 0.000 1.167 96 F CA -0.413 57.602 58.000 0.025 0.000 1.262 96 F CB 0.449 39.460 39.000 0.018 0.000 1.196 96 F HN 0.298 nan 8.300 nan 0.000 0.583 97 N N 0.094 118.924 118.700 0.216 0.000 2.629 97 N HA 0.559 5.299 4.740 -0.001 0.000 0.279 97 N C 0.258 175.805 175.510 0.062 0.000 1.344 97 N CA -0.427 52.684 53.050 0.101 0.000 0.789 97 N CB 0.527 39.048 38.487 0.057 0.000 1.508 97 N HN 0.500 nan 8.380 nan 0.000 0.516 98 A N -0.120 122.717 122.820 0.029 0.000 1.927 98 A HA -0.236 4.084 4.320 -0.001 0.000 0.220 98 A C 1.082 178.663 177.584 -0.005 0.000 1.185 98 A CA 2.125 54.168 52.037 0.011 0.000 0.639 98 A CB -1.012 17.995 19.000 0.011 0.000 0.820 98 A HN 0.737 nan 8.150 nan 0.000 0.451 99 D N -0.535 119.837 120.400 -0.046 0.000 2.378 99 D HA -0.063 4.577 4.640 -0.001 0.000 0.222 99 D C 1.225 177.377 176.300 -0.247 0.000 0.980 99 D CA 0.866 54.763 54.000 -0.172 0.000 0.907 99 D CB -0.544 40.135 40.800 -0.202 0.000 0.899 99 D HN 0.669 nan 8.370 nan 0.000 0.527 100 N N -0.607 118.057 118.700 -0.061 0.000 2.463 100 N HA -0.002 4.738 4.740 -0.001 0.000 0.181 100 N C -0.068 175.489 175.510 0.079 0.000 1.078 100 N CA 0.258 53.308 53.050 -0.001 0.000 0.902 100 N CB 0.480 39.000 38.487 0.055 0.000 0.970 100 N HN -0.001 nan 8.380 nan 0.000 0.451 101 L N 0.218 121.502 121.223 0.100 0.000 2.331 101 L HA 0.416 4.755 4.340 -0.001 0.000 0.275 101 L C -0.464 176.610 176.870 0.340 0.000 1.022 101 L CA -0.605 54.309 54.840 0.124 0.000 0.812 101 L CB 0.783 42.791 42.059 -0.084 0.000 1.257 101 L HN 0.071 nan 8.230 nan 0.000 0.435 107 A N -0.521 122.189 122.820 -0.182 0.000 2.014 107 A HA 0.408 4.728 4.320 -0.001 0.000 0.218 107 A C 2.653 180.151 177.584 -0.142 0.000 1.163 107 A CA 2.472 54.404 52.037 -0.175 0.000 0.652 107 A CB -0.694 18.195 19.000 -0.186 0.000 0.808 107 A HN 1.912 nan 8.150 nan 0.000 0.449 108 A N 0.185 122.940 122.820 -0.108 0.000 1.877 108 A HA 0.118 4.438 4.320 -0.001 0.000 0.216 108 A C 2.494 179.809 177.584 -0.448 0.000 1.186 108 A CA 2.118 54.000 52.037 -0.258 0.000 0.620 108 A CB -0.987 18.029 19.000 0.027 0.000 0.822 108 A HN 0.996 nan 8.150 nan 0.000 0.443 109 A N -0.729 121.941 122.820 -0.249 0.000 1.898 109 A HA -0.019 4.300 4.320 -0.001 0.000 0.216 109 A C 2.438 179.875 177.584 -0.245 0.000 1.181 109 A CA 1.941 53.832 52.037 -0.245 0.000 0.620 109 A CB -0.860 17.813 19.000 -0.544 0.000 0.819 109 A HN 0.452 nan 8.150 nan 0.000 0.442 110 S N 0.064 115.621 115.700 -0.237 0.000 2.359 110 S HA -0.140 4.330 4.470 -0.001 0.000 0.224 110 S C 1.845 176.274 174.600 -0.285 0.000 1.035 110 S CA 1.616 59.694 58.200 -0.203 0.000 1.018 110 S CB -0.492 62.608 63.200 -0.168 0.000 0.876 110 S HN 0.492 nan 8.310 nan 0.000 0.448 111 L N 1.075 122.096 121.223 -0.337 0.000 2.027 111 L HA -0.098 4.242 4.340 -0.001 0.000 0.206 111 L C 2.645 179.208 176.870 -0.512 0.000 1.074 111 L CA 1.075 55.637 54.840 -0.462 0.000 0.745 111 L CB -0.689 41.270 42.059 -0.167 0.000 0.898 111 L HN 0.235 nan 8.230 nan 0.000 0.433 112 S N 0.138 115.612 115.700 -0.377 0.000 2.359 112 S HA -0.193 4.276 4.470 -0.001 0.000 0.224 112 S C 1.979 176.529 174.600 -0.084 0.000 1.035 112 S CA 1.486 59.608 58.200 -0.129 0.000 1.018 112 S CB -0.395 62.736 63.200 -0.116 0.000 0.876 112 S HN 0.276 nan 8.310 nan 0.000 0.448 113 I N 0.935 121.433 120.570 -0.119 0.000 2.208 113 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 113 I C 2.379 178.360 176.117 -0.228 0.000 1.097 113 I CA 0.891 62.111 61.300 -0.133 0.000 1.363 113 I CB -0.430 37.472 38.000 -0.163 0.000 1.051 113 I HN 0.383 nan 8.210 nan 0.000 0.413 114 C N 0.254 119.334 119.300 -0.366 0.000 2.453 114 C HA -0.155 4.304 4.460 -0.001 0.000 0.277 114 C C 2.642 177.396 174.990 -0.393 0.000 1.262 114 C CA 0.458 59.206 59.018 -0.450 0.000 1.718 114 C CB -1.104 26.256 27.740 -0.633 0.000 2.031 114 C HN 0.396 nan 8.230 nan 0.000 0.480 115 F N 1.297 121.081 119.950 -0.278 0.000 2.134 115 F HA -0.077 4.450 4.527 -0.001 0.000 0.299 115 F C 2.535 178.255 175.800 -0.133 0.000 1.097 115 F CA 1.468 59.234 58.000 -0.389 0.000 1.264 115 F CB -0.991 37.734 39.000 -0.458 0.000 1.001 115 F HN 0.055 nan 8.300 nan 0.000 0.479 116 R N 1.004 121.544 120.500 0.067 0.000 2.081 116 R HA -0.055 4.284 4.340 -0.001 0.000 0.235 116 R C 2.153 178.465 176.300 0.020 0.000 1.131 116 R CA 1.557 57.684 56.100 0.045 0.000 0.960 116 R CB -1.028 29.279 30.300 0.012 0.000 0.856 116 R HN 0.193 nan 8.270 nan 0.000 0.436 117 A N -0.133 122.665 122.820 -0.036 0.000 1.969 117 A HA -0.015 4.305 4.320 -0.001 0.000 0.218 117 A C 2.106 179.692 177.584 0.003 0.000 1.169 117 A CA 1.262 53.269 52.037 -0.051 0.000 0.635 117 A CB -0.338 18.581 19.000 -0.133 0.000 0.810 117 A HN 0.350 nan 8.150 nan 0.000 0.445 118 L N -0.704 120.553 121.223 0.056 0.000 2.477 118 L HA 0.053 4.393 4.340 -0.001 0.000 0.220 118 L C 0.253 177.272 176.870 0.248 0.000 1.106 118 L CA 0.190 55.122 54.840 0.153 0.000 0.851 118 L CB -0.080 42.135 42.059 0.260 0.000 0.994 118 L HN 0.110 nan 8.230 nan 0.000 0.462 119 T N -0.063 114.654 114.554 0.273 0.000 2.729 119 T HA 0.155 4.505 4.350 -0.001 0.000 0.296 119 T C 0.911 175.689 174.700 0.129 0.000 0.928 119 T CA -0.051 62.198 62.100 0.247 0.000 1.045 119 T CB 1.008 70.043 68.868 0.278 0.000 0.902 119 T HN 0.234 nan 8.240 nan 0.000 0.500 120 S N 1.566 117.324 115.700 0.098 0.000 2.819 120 S HA 0.287 4.756 4.470 -0.001 0.000 0.249 120 S C -0.212 174.418 174.600 0.050 0.000 1.030 120 S CA -0.635 57.603 58.200 0.064 0.000 1.052 120 S CB 0.407 63.641 63.200 0.057 0.000 1.017 120 S HN 0.717 nan 8.310 nan 0.000 0.576 121 D N -0.271 120.159 120.400 0.050 0.000 2.706 121 D HA 0.455 5.095 4.640 -0.001 0.000 0.225 121 D C 0.696 176.979 176.300 -0.029 0.000 1.241 121 D CA -0.030 53.984 54.000 0.024 0.000 0.784 121 D CB 1.927 42.780 40.800 0.088 0.000 1.521 121 D HN 0.018 nan 8.370 nan 0.000 0.461 122 A N 2.243 124.962 122.820 -0.169 0.000 2.024 122 A HA -0.184 4.135 4.320 -0.001 0.000 0.220 122 A C 1.059 178.471 177.584 -0.288 0.000 1.164 122 A CA 1.378 53.243 52.037 -0.288 0.000 0.643 122 A CB -0.545 18.169 19.000 -0.477 0.000 0.806 122 A HN 0.588 nan 8.150 nan 0.000 0.451 123 Y N 0.810 121.094 120.300 -0.026 0.000 2.490 123 Y HA 0.129 4.679 4.550 -0.001 0.000 0.281 123 Y C -0.061 175.798 175.900 -0.068 0.000 1.174 123 Y CA -1.184 56.843 58.100 -0.122 0.000 1.295 123 Y CB -0.483 37.815 38.460 -0.269 0.000 1.062 123 Y HN 0.170 nan 8.280 nan 0.000 0.522 124 D N 1.486 121.952 120.400 0.110 0.000 2.424 124 D HA 0.086 4.725 4.640 -0.001 0.000 0.244 124 D C -0.094 176.185 176.300 -0.035 0.000 1.134 124 D CA 0.401 54.422 54.000 0.035 0.000 0.881 124 D CB 0.671 41.475 40.800 0.007 0.000 1.191 124 D HN 0.332 nan 8.370 nan 0.000 0.445 125 E N 1.026 121.137 120.200 -0.149 0.000 2.222 125 E HA 0.452 4.802 4.350 -0.001 0.000 0.267 125 E C -0.798 175.582 176.600 -0.367 0.000 0.884 125 E CA -0.716 55.606 56.400 -0.130 0.000 0.764 125 E CB 1.511 31.184 29.700 -0.046 0.000 1.169 125 E HN 0.226 nan 8.360 nan 0.000 0.413 126 F N 1.850 121.796 119.950 -0.008 0.000 2.495 126 F HA 0.469 4.996 4.527 -0.001 0.000 0.327 126 F C 0.069 175.842 175.800 -0.046 0.000 1.103 126 F CA -0.792 57.210 58.000 0.003 0.000 0.949 126 F CB 1.114 40.108 39.000 -0.009 0.000 1.142 126 F HN 0.214 nan 8.300 nan 0.000 0.457 127 I N 1.835 122.482 120.570 0.128 0.000 2.385 127 I HA 0.354 4.523 4.170 -0.001 0.000 0.294 127 I C 0.086 176.204 176.117 0.002 0.000 0.988 127 I CA -0.350 60.966 61.300 0.027 0.000 1.265 127 I CB 1.879 39.884 38.000 0.009 0.000 1.388 127 I HN 0.515 nan 8.210 nan 0.000 0.480 128 T N 6.431 120.931 114.554 -0.090 0.000 2.856 128 T HA 0.537 4.887 4.350 -0.001 0.000 0.283 128 T C -0.490 174.166 174.700 -0.073 0.000 1.008 128 T CA -0.650 61.383 62.100 -0.112 0.000 0.997 128 T CB 0.817 69.492 68.868 -0.320 0.000 0.992 128 T HN 0.208 nan 8.240 nan 0.000 0.454 129 I N 4.287 124.884 120.570 0.045 0.000 2.297 129 I HA 0.403 4.573 4.170 -0.001 0.000 0.291 129 I C 1.036 177.252 176.117 0.164 0.000 1.033 129 I CA -0.973 60.367 61.300 0.067 0.000 1.253 129 I CB 0.004 38.056 38.000 0.087 0.000 1.396 129 I HN 0.768 nan 8.210 nan 0.000 0.476 130 A N 10.251 133.167 122.820 0.161 0.000 2.462 130 A HA 0.505 4.824 4.320 -0.001 0.000 0.243 130 A C -2.131 175.529 177.584 0.127 0.000 1.076 130 A CA -0.860 51.339 52.037 0.270 0.000 0.773 130 A CB -0.422 18.726 19.000 0.246 0.000 1.010 130 A HN 0.516 nan 8.150 nan 0.000 0.493 131 P HA 0.363 nan 4.420 nan 0.000 0.275 131 P C -1.299 176.088 177.300 0.145 0.000 1.227 131 P CA 0.413 63.541 63.100 0.046 0.000 0.781 131 P CB 0.504 32.006 31.700 -0.330 0.000 0.906 132 Y N 0.333 120.716 120.300 0.138 0.000 2.615 132 Y HA 0.595 5.145 4.550 -0.001 0.000 0.341 132 Y C -1.042 174.957 175.900 0.166 0.000 1.089 132 Y CA -2.124 56.071 58.100 0.159 0.000 1.049 132 Y CB 0.493 39.090 38.460 0.229 0.000 1.296 132 Y HN 0.151 nan 8.280 nan 0.000 0.470 133 F N 5.167 125.004 119.950 -0.189 0.000 2.519 133 F HA 0.386 4.913 4.527 -0.001 0.000 0.375 133 F C -1.864 173.606 175.800 -0.549 0.000 1.084 133 F CA -3.014 54.706 58.000 -0.468 0.000 1.147 133 F CB 0.748 39.308 39.000 -0.733 0.000 1.088 133 F HN 0.391 nan 8.300 nan 0.000 0.555 134 P HA -0.223 nan 4.420 nan 0.000 0.217 134 P C 1.245 178.104 177.300 -0.735 0.000 1.148 134 P CA 1.480 64.123 63.100 -0.762 0.000 0.834 134 P CB 0.177 31.398 31.700 -0.799 0.000 0.783 135 E N -1.752 117.691 120.200 -1.263 0.000 2.333 135 E HA -0.175 4.175 4.350 -0.001 0.000 0.198 135 E C 1.703 177.684 176.600 -1.031 0.000 1.007 135 E CA 0.870 56.548 56.400 -1.204 0.000 0.845 135 E CB -0.597 28.270 29.700 -1.388 0.000 0.766 135 E HN 0.406 nan 8.360 nan 0.000 0.507 136 Y N 1.235 121.214 120.300 -0.536 0.000 2.193 136 Y HA -0.202 4.347 4.550 -0.000 0.000 0.285 136 Y C 2.408 178.120 175.900 -0.313 0.000 1.166 136 Y CA 0.836 58.814 58.100 -0.203 0.000 1.181 136 Y CB -0.707 37.790 38.460 0.060 0.000 0.976 136 Y HN 0.027 nan 8.280 nan 0.000 0.520 137 K N 0.126 120.464 120.400 -0.104 0.000 2.057 137 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 137 K C 1.993 178.481 176.600 -0.187 0.000 1.049 137 K CA 1.492 57.703 56.287 -0.126 0.000 0.931 137 K CB -0.224 32.233 32.500 -0.070 0.000 0.714 137 K HN 0.132 nan 8.250 nan 0.000 0.440 138 V N 1.087 120.826 119.914 -0.292 0.000 2.261 138 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 138 V C 2.157 178.206 176.094 -0.075 0.000 1.047 138 V CA 1.787 63.950 62.300 -0.229 0.000 1.015 138 V CB -0.627 31.003 31.823 -0.320 0.000 0.642 138 V HN 0.212 nan 8.190 nan 0.000 0.446 139 F N 0.055 119.984 119.950 -0.035 0.000 2.102 139 F HA -0.126 4.400 4.527 -0.001 0.000 0.298 139 F C 2.389 178.065 175.800 -0.207 0.000 1.105 139 F CA 0.889 58.894 58.000 0.009 0.000 1.239 139 F CB -1.703 37.450 39.000 0.254 0.000 0.991 139 F HN -0.049 nan 8.300 nan 0.000 0.474 140 V N 0.630 120.329 119.914 -0.359 0.000 2.261 140 V HA -0.323 3.797 4.120 -0.001 0.000 0.246 140 V C 2.012 178.006 176.094 -0.167 0.000 1.047 140 V CA 2.306 64.274 62.300 -0.554 0.000 1.015 140 V CB -0.959 30.530 31.823 -0.556 0.000 0.642 140 V HN 0.381 nan 8.190 nan 0.000 0.446 141 N N 0.277 118.916 118.700 -0.101 0.000 2.149 141 N HA -0.165 4.575 4.740 -0.001 0.000 0.188 141 N C 1.894 177.401 175.510 -0.004 0.000 1.019 141 N CA 1.156 54.182 53.050 -0.039 0.000 0.857 141 N CB -0.307 38.154 38.487 -0.043 0.000 0.997 141 N HN 0.497 nan 8.380 nan 0.000 0.426 142 A N 1.098 123.930 122.820 0.021 0.000 1.972 142 A HA -0.002 4.317 4.320 -0.001 0.000 0.219 142 A C 2.179 179.794 177.584 0.052 0.000 1.169 142 A CA 1.575 53.644 52.037 0.053 0.000 0.635 142 A CB -0.537 18.529 19.000 0.109 0.000 0.810 142 A HN 0.359 nan 8.150 nan 0.000 0.446 143 A N -1.987 120.868 122.820 0.059 0.000 2.235 143 A HA 0.396 4.716 4.320 -0.001 0.000 0.208 143 A C 1.832 179.454 177.584 0.063 0.000 1.172 143 A CA 1.251 53.332 52.037 0.073 0.000 0.786 143 A CB -0.856 18.211 19.000 0.112 0.000 0.804 143 A HN 1.867 nan 8.150 nan 0.000 0.479 144 G N -2.458 106.364 108.800 0.038 0.000 2.175 144 G HA2 0.097 4.056 3.960 -0.001 0.000 0.244 144 G HA3 0.097 4.056 3.960 -0.001 0.000 0.244 144 G C 0.441 175.356 174.900 0.024 0.000 0.982 144 G CA 0.469 45.579 45.100 0.017 0.000 0.641 144 G HN 1.522 nan 8.290 nan 0.000 0.527 145 A N -0.546 122.317 122.820 0.070 0.000 2.326 145 A HA 0.966 5.286 4.320 -0.001 0.000 0.303 145 A C 0.504 178.124 177.584 0.060 0.000 1.164 145 A CA -0.391 51.712 52.037 0.110 0.000 0.929 145 A CB 0.920 20.111 19.000 0.319 0.000 1.363 145 A HN 0.441 nan 8.150 nan 0.000 0.498 146 R N -1.312 119.231 120.500 0.071 0.000 2.854 146 R HA 0.581 4.921 4.340 -0.001 0.000 0.271 146 R C -1.729 174.592 176.300 0.036 0.000 0.994 146 R CA -0.816 55.302 56.100 0.029 0.000 0.945 146 R CB 1.841 32.151 30.300 0.017 0.000 1.194 146 R HN 0.537 nan 8.270 nan 0.000 0.476 147 L N 1.607 122.824 121.223 -0.010 0.000 2.309 147 L HA 0.459 4.799 4.340 -0.001 0.000 0.282 147 L C -1.167 175.678 176.870 -0.042 0.000 1.036 147 L CA -0.467 54.351 54.840 -0.037 0.000 0.806 147 L CB 1.960 43.965 42.059 -0.089 0.000 1.220 147 L HN 0.284 nan 8.230 nan 0.000 0.429 148 V N 4.414 124.299 119.914 -0.048 0.000 2.448 148 V HA 0.447 4.567 4.120 -0.001 0.000 0.295 148 V C -0.408 175.635 176.094 -0.086 0.000 1.025 148 V CA -0.712 61.560 62.300 -0.047 0.000 0.859 148 V CB 1.567 33.374 31.823 -0.026 0.000 0.988 148 V HN 0.751 nan 8.190 nan 0.000 0.431 149 E N 3.105 123.259 120.200 -0.077 0.000 2.175 149 E HA 0.510 4.860 4.350 -0.001 0.000 0.278 149 E C -1.077 175.503 176.600 -0.033 0.000 0.969 149 E CA -0.621 55.726 56.400 -0.089 0.000 0.796 149 E CB 2.348 32.038 29.700 -0.018 0.000 1.104 149 E HN 0.454 nan 8.360 nan 0.000 0.395 150 V N 5.122 125.015 119.914 -0.035 0.000 2.432 150 V HA 0.199 4.319 4.120 -0.001 0.000 0.275 150 V C -2.107 173.983 176.094 -0.007 0.000 1.043 150 V CA -2.045 60.236 62.300 -0.031 0.000 0.925 150 V CB 0.795 32.582 31.823 -0.061 0.000 0.985 150 V HN 0.584 nan 8.190 nan 0.000 0.466 151 P HA 0.121 nan 4.420 nan 0.000 0.266 151 P C -0.157 177.122 177.300 -0.035 0.000 1.195 151 P CA 0.158 63.260 63.100 0.003 0.000 0.768 151 P CB 0.453 32.150 31.700 -0.005 0.000 0.838 152 A N 2.334 125.137 122.820 -0.029 0.000 2.445 152 A HA 0.137 4.457 4.320 -0.001 0.000 0.242 152 A C 0.365 177.807 177.584 -0.236 0.000 1.075 152 A CA -0.002 51.970 52.037 -0.107 0.000 0.777 152 A CB -0.237 18.719 19.000 -0.074 0.000 1.013 152 A HN 0.530 nan 8.150 nan 0.000 0.493 153 D N 1.614 121.804 120.400 -0.350 0.000 2.453 153 D HA 0.187 4.827 4.640 -0.001 0.000 0.223 153 D C 1.438 177.178 176.300 -0.934 0.000 1.183 153 D CA 0.429 54.163 54.000 -0.443 0.000 0.933 153 D CB 0.229 40.835 40.800 -0.324 0.000 1.038 153 D HN 0.478 nan 8.370 nan 0.000 0.513 154 T N 0.508 114.581 114.554 -0.802 0.000 3.035 154 T HA -0.078 4.271 4.350 -0.001 0.000 0.268 154 T C 1.260 175.485 174.700 -0.791 0.000 1.109 154 T CA 0.489 61.954 62.100 -1.058 0.000 1.119 154 T CB 0.113 68.814 68.868 -0.278 0.000 0.900 154 T HN 0.229 nan 8.240 nan 0.000 0.503 155 E N 1.459 121.314 120.200 -0.575 0.000 2.033 155 E HA -0.050 4.299 4.350 -0.001 0.000 0.189 155 E C 1.777 178.004 176.600 -0.622 0.000 0.979 155 E CA 1.230 57.330 56.400 -0.499 0.000 0.802 155 E CB -0.203 29.196 29.700 -0.501 0.000 0.763 155 E HN 0.692 nan 8.360 nan 0.000 0.449 156 H N -1.771 117.138 119.070 -0.267 0.000 3.170 156 H HA 0.180 4.736 4.556 -0.001 0.000 0.264 156 H C -0.162 175.052 175.328 -0.190 0.000 1.113 156 H CA -0.206 55.786 56.048 -0.093 0.000 1.194 156 H CB 0.483 30.256 29.762 0.019 0.000 1.553 156 H HN 0.025 nan 8.280 nan 0.000 0.538 157 F N 1.594 121.339 119.950 -0.342 0.000 3.090 157 F HA -0.287 4.240 4.527 -0.001 0.000 0.282 157 F C 1.075 176.843 175.800 -0.054 0.000 0.923 157 F CA 0.482 58.244 58.000 -0.396 0.000 0.977 157 F CB -1.361 37.101 39.000 -0.895 0.000 0.954 157 F HN 0.197 nan 8.300 nan 0.000 0.695 158 Q N 0.033 119.885 119.800 0.087 0.000 3.060 158 Q HA 0.640 4.979 4.340 -0.001 0.000 0.211 158 Q C 0.717 176.612 176.000 -0.175 0.000 1.164 158 Q CA -0.288 55.570 55.803 0.092 0.000 0.373 158 Q CB 0.645 29.409 28.738 0.044 0.000 5.666 158 Q HN 0.401 nan 8.270 nan 0.000 0.318 159 I N 1.302 121.586 120.570 -0.478 0.000 2.498 159 I HA 0.147 4.316 4.170 -0.001 0.000 0.290 159 I C -0.622 175.066 176.117 -0.716 0.000 1.032 159 I CA -0.775 60.086 61.300 -0.732 0.000 1.073 159 I CB 1.979 39.214 38.000 -1.274 0.000 1.251 159 I HN 0.294 nan 8.210 nan 0.000 0.426 160 D N 5.802 125.943 120.400 -0.433 0.000 2.383 160 D HA 0.092 4.731 4.640 -0.001 0.000 0.245 160 D C 0.695 176.832 176.300 -0.272 0.000 1.263 160 D CA 0.212 54.056 54.000 -0.260 0.000 0.936 160 D CB 0.351 41.057 40.800 -0.158 0.000 1.053 160 D HN 0.276 nan 8.370 nan 0.000 0.507 161 F N 1.549 121.455 119.950 -0.075 0.000 2.186 161 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 161 F C 2.054 177.821 175.800 -0.055 0.000 1.090 161 F CA 0.662 58.618 58.000 -0.074 0.000 1.307 161 F CB -0.045 38.909 39.000 -0.077 0.000 1.019 161 F HN 0.292 nan 8.300 nan 0.000 0.489 162 D N 0.153 120.623 120.400 0.116 0.000 2.097 162 D HA -0.151 4.489 4.640 -0.001 0.000 0.195 162 D C 2.387 178.700 176.300 0.021 0.000 0.989 162 D CA 1.473 55.506 54.000 0.055 0.000 0.827 162 D CB -0.685 40.135 40.800 0.034 0.000 0.966 162 D HN 0.210 nan 8.370 nan 0.000 0.456 163 A N 0.772 123.587 122.820 -0.008 0.000 1.883 163 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 163 A C 2.133 179.702 177.584 -0.026 0.000 1.186 163 A CA 1.182 53.203 52.037 -0.026 0.000 0.624 163 A CB -0.808 18.162 19.000 -0.050 0.000 0.822 163 A HN 0.249 nan 8.150 nan 0.000 0.444 164 L N 0.181 121.380 121.223 -0.040 0.000 1.989 164 L HA -0.186 4.153 4.340 -0.001 0.000 0.211 164 L C 2.288 179.163 176.870 0.008 0.000 1.071 164 L CA 2.841 57.663 54.840 -0.029 0.000 0.749 164 L CB -0.943 41.088 42.059 -0.046 0.000 0.890 164 L HN 0.621 nan 8.230 nan 0.000 0.431 165 E N -0.708 119.513 120.200 0.036 0.000 2.085 165 E HA -0.305 4.044 4.350 -0.001 0.000 0.194 165 E C 2.164 178.770 176.600 0.010 0.000 0.994 165 E CA 1.489 57.905 56.400 0.028 0.000 0.801 165 E CB -0.276 29.446 29.700 0.036 0.000 0.743 165 E HN 0.661 nan 8.360 nan 0.000 0.453 166 E N 0.192 120.396 120.200 0.007 0.000 2.118 166 E HA -0.229 4.121 4.350 -0.001 0.000 0.195 166 E C 1.805 178.404 176.600 -0.002 0.000 0.992 166 E CA 1.070 57.471 56.400 0.001 0.000 0.804 166 E CB 0.062 29.761 29.700 -0.001 0.000 0.741 166 E HN 0.204 nan 8.360 nan 0.000 0.458 167 R N -0.189 120.308 120.500 -0.004 0.000 2.317 167 R HA 0.235 4.575 4.340 -0.001 0.000 0.208 167 R C 0.334 176.631 176.300 -0.005 0.000 0.914 167 R CA -0.129 55.968 56.100 -0.006 0.000 1.060 167 R CB 0.341 30.634 30.300 -0.013 0.000 1.015 167 R HN 0.135 nan 8.270 nan 0.000 0.498 168 I N 2.263 122.830 120.570 -0.004 0.000 2.395 168 I HA 0.092 4.261 4.170 -0.001 0.000 0.289 168 I C -0.139 175.974 176.117 -0.006 0.000 1.023 168 I CA -0.391 60.905 61.300 -0.007 0.000 1.350 168 I CB 0.958 38.954 38.000 -0.007 0.000 1.409 168 I HN 0.227 nan 8.210 nan 0.000 0.507 169 N N 3.907 122.603 118.700 -0.007 0.000 3.204 169 N HA 0.500 5.239 4.740 -0.001 0.000 0.285 169 N C 0.333 175.815 175.510 -0.045 0.000 1.536 169 N CA -0.525 52.519 53.050 -0.010 0.000 0.832 169 N CB 0.849 39.351 38.487 0.026 0.000 1.645 169 N HN 0.369 nan 8.380 nan 0.000 0.586 170 A N -1.192 121.567 122.820 -0.101 0.000 2.032 170 A HA -0.208 4.112 4.320 -0.001 0.000 0.221 170 A C 1.097 178.492 177.584 -0.314 0.000 1.165 170 A CA 1.309 53.214 52.037 -0.221 0.000 0.645 170 A CB -1.156 17.663 19.000 -0.303 0.000 0.807 170 A HN 0.707 nan 8.150 nan 0.000 0.453 171 H N -0.531 118.512 119.070 -0.046 0.000 2.539 171 H HA 0.054 4.610 4.556 -0.001 0.000 0.267 171 H C -0.057 175.211 175.328 -0.101 0.000 0.982 171 H CA 0.775 56.793 56.048 -0.050 0.000 1.146 171 H CB -0.169 29.579 29.762 -0.024 0.000 1.382 171 H HN 0.300 nan 8.280 nan 0.000 0.577 172 T N 2.715 117.254 114.554 -0.025 0.000 2.751 172 T HA 0.090 4.440 4.350 -0.001 0.000 0.290 172 T C 1.433 176.048 174.700 -0.141 0.000 0.919 172 T CA -0.275 61.770 62.100 -0.092 0.000 1.136 172 T CB 1.170 70.008 68.868 -0.050 0.000 0.875 172 T HN 0.229 nan 8.240 nan 0.000 0.532 173 R N 1.926 122.232 120.500 -0.322 0.000 2.237 173 R HA 0.304 4.643 4.340 -0.001 0.000 0.195 173 R C 1.141 177.402 176.300 -0.065 0.000 0.956 173 R CA 0.122 56.046 56.100 -0.293 0.000 1.029 173 R CB 0.436 30.366 30.300 -0.617 0.000 0.972 173 R HN 0.762 nan 8.270 nan 0.000 0.493 174 G N -0.621 108.136 108.800 -0.072 0.000 2.523 174 G HA2 0.389 4.349 3.960 -0.001 0.000 0.291 174 G HA3 0.389 4.349 3.960 -0.001 0.000 0.291 174 G C -1.786 173.266 174.900 0.253 0.000 1.450 174 G CA -0.546 44.721 45.100 0.278 0.000 0.790 174 G HN -0.111 nan 8.290 nan 0.000 0.496 175 V N 0.853 120.898 119.914 0.219 0.000 2.487 175 V HA 0.479 4.599 4.120 -0.001 0.000 0.298 175 V C -0.079 176.096 176.094 0.135 0.000 1.028 175 V CA -0.571 61.809 62.300 0.133 0.000 0.860 175 V CB 1.441 33.286 31.823 0.038 0.000 0.991 175 V HN 0.632 nan 8.190 nan 0.000 0.427 176 I N 6.342 126.973 120.570 0.101 0.000 2.342 176 I HA 0.510 4.679 4.170 -0.001 0.000 0.291 176 I C -0.090 176.057 176.117 0.050 0.000 1.010 176 I CA -0.227 61.082 61.300 0.015 0.000 1.308 176 I CB 1.006 38.893 38.000 -0.189 0.000 1.400 176 I HN 0.601 nan 8.210 nan 0.000 0.488 177 I N 3.147 123.767 120.570 0.083 0.000 2.608 177 I HA 0.533 4.703 4.170 -0.001 0.000 0.295 177 I C -0.924 175.285 176.117 0.153 0.000 1.049 177 I CA -0.596 60.818 61.300 0.191 0.000 1.063 177 I CB 2.114 40.263 38.000 0.248 0.000 1.248 177 I HN 0.615 nan 8.210 nan 0.000 0.424 178 N N 4.012 122.795 118.700 0.138 0.000 2.609 178 N HA 0.287 5.027 4.740 -0.001 0.000 0.268 178 N C -1.753 173.679 175.510 -0.130 0.000 1.106 178 N CA -0.033 53.063 53.050 0.077 0.000 0.823 178 N CB 1.326 39.950 38.487 0.228 0.000 1.263 178 N HN 0.738 nan 8.380 nan 0.000 0.533 179 S N 3.625 119.244 115.700 -0.134 0.000 2.733 179 S HA 0.498 4.968 4.470 -0.001 0.000 0.294 179 S C -2.764 171.786 174.600 -0.084 0.000 1.149 179 S CA -1.081 56.978 58.200 -0.235 0.000 1.034 179 S CB 1.251 64.260 63.200 -0.319 0.000 1.015 179 S HN 0.359 nan 8.310 nan 0.000 0.486 180 P HA 0.117 nan 4.420 nan 0.000 0.267 180 P C -0.736 176.416 177.300 -0.247 0.000 1.200 180 P CA -0.205 62.787 63.100 -0.181 0.000 0.772 180 P CB 0.390 31.982 31.700 -0.180 0.000 0.855 181 N N 2.419 120.922 118.700 -0.330 0.000 2.456 181 N HA 0.136 4.875 4.740 -0.001 0.000 0.288 181 N C -0.870 174.389 175.510 -0.419 0.000 1.059 181 N CA -0.332 52.518 53.050 -0.335 0.000 0.946 181 N CB 0.477 38.764 38.487 -0.333 0.000 1.150 181 N HN 0.276 nan 8.380 nan 0.000 0.479 182 N N 3.449 121.919 118.700 -0.384 0.000 2.424 182 N HA 0.364 5.104 4.740 -0.001 0.000 0.271 182 N C -2.073 173.228 175.510 -0.348 0.000 0.985 182 N CA -2.028 50.735 53.050 -0.478 0.000 0.921 182 N CB 1.749 39.958 38.487 -0.464 0.000 1.149 182 N HN 0.366 nan 8.380 nan 0.000 0.492 183 P HA 0.072 nan 4.420 nan 0.000 0.264 183 P C 0.478 177.443 177.300 -0.558 0.000 1.259 183 P CA 0.278 62.937 63.100 -0.736 0.000 0.841 183 P CB 0.321 31.358 31.700 -1.105 0.000 1.232 184 S N -0.694 114.542 115.700 -0.773 0.000 2.461 184 S HA 0.168 4.638 4.470 -0.001 0.000 0.228 184 S C 1.849 176.307 174.600 -0.237 0.000 1.005 184 S CA 0.949 58.637 58.200 -0.853 0.000 0.942 184 S CB -1.586 60.832 63.200 -1.303 0.000 0.776 184 S HN 0.258 nan 8.310 nan 0.000 0.514 185 G N 0.707 109.388 108.800 -0.198 0.000 2.168 185 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.263 185 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.263 185 G C 0.227 175.097 174.900 -0.050 0.000 0.977 185 G CA 0.625 45.656 45.100 -0.115 0.000 0.659 185 G HN 0.817 nan 8.290 nan 0.000 0.533 186 T N -0.418 114.147 114.554 0.019 0.000 2.860 186 T HA 0.485 4.834 4.350 -0.001 0.000 0.299 186 T C 0.315 174.962 174.700 -0.087 0.000 1.045 186 T CA 0.397 62.581 62.100 0.141 0.000 1.071 186 T CB 1.082 70.028 68.868 0.129 0.000 0.985 186 T HN 0.638 nan 8.240 nan 0.000 0.537 187 V N 4.841 124.745 119.914 -0.018 0.000 2.531 187 V HA 0.344 4.464 4.120 -0.001 0.000 0.301 187 V C -1.051 175.067 176.094 0.039 0.000 1.034 187 V CA -0.971 61.284 62.300 -0.075 0.000 0.865 187 V CB 1.303 33.111 31.823 -0.025 0.000 0.995 187 V HN 0.791 nan 8.190 nan 0.000 0.424 188 Y N 2.970 123.285 120.300 0.025 0.000 2.465 188 Y HA 0.300 4.850 4.550 -0.001 0.000 0.331 188 Y C 1.331 177.232 175.900 0.001 0.000 1.102 188 Y CA -0.616 57.492 58.100 0.015 0.000 1.358 188 Y CB 0.593 39.049 38.460 -0.007 0.000 1.213 188 Y HN 0.796 nan 8.280 nan 0.000 0.525 189 S N 1.363 117.171 115.700 0.180 0.000 2.587 189 S HA -0.004 4.466 4.470 -0.001 0.000 0.260 189 S C 1.325 175.937 174.600 0.020 0.000 1.353 189 S CA -0.272 57.980 58.200 0.086 0.000 0.995 189 S CB 0.744 63.986 63.200 0.071 0.000 0.912 189 S HN 0.828 nan 8.310 nan 0.000 0.568 190 E N 0.361 120.554 120.200 -0.011 0.000 2.077 190 E HA -0.227 4.123 4.350 -0.001 0.000 0.193 190 E C 1.970 178.520 176.600 -0.082 0.000 0.989 190 E CA 1.327 57.671 56.400 -0.093 0.000 0.800 190 E CB -0.206 29.499 29.700 0.007 0.000 0.746 190 E HN 0.866 nan 8.360 nan 0.000 0.452 191 E N -0.498 119.693 120.200 -0.015 0.000 2.085 191 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 191 E C 1.860 178.450 176.600 -0.017 0.000 0.994 191 E CA 1.823 58.216 56.400 -0.012 0.000 0.801 191 E CB 0.047 29.750 29.700 0.005 0.000 0.743 191 E HN 0.214 nan 8.360 nan 0.000 0.453 192 T N 1.376 115.945 114.554 0.026 0.000 2.746 192 T HA -0.117 4.233 4.350 -0.001 0.000 0.267 192 T C 1.815 176.533 174.700 0.030 0.000 1.039 192 T CA 1.013 63.170 62.100 0.095 0.000 1.142 192 T CB -0.051 68.833 68.868 0.026 0.000 0.866 192 T HN 0.154 nan 8.240 nan 0.000 0.444 193 I N 1.363 121.885 120.570 -0.079 0.000 2.315 193 I HA -0.078 4.092 4.170 -0.001 0.000 0.248 193 I C 2.199 178.231 176.117 -0.142 0.000 1.117 193 I CA 1.384 62.591 61.300 -0.156 0.000 1.404 193 I CB -0.884 36.918 38.000 -0.330 0.000 1.071 193 I HN 0.294 nan 8.210 nan 0.000 0.419 194 K N 0.870 121.193 120.400 -0.130 0.000 2.025 194 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 194 K C 2.116 178.657 176.600 -0.097 0.000 1.049 194 K CA 1.158 57.428 56.287 -0.028 0.000 0.933 194 K CB -0.071 32.444 32.500 0.025 0.000 0.714 194 K HN 0.243 nan 8.250 nan 0.000 0.438 195 K N 0.680 120.953 120.400 -0.212 0.000 2.057 195 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 195 K C 2.096 178.411 176.600 -0.476 0.000 1.049 195 K CA 0.958 56.952 56.287 -0.489 0.000 0.931 195 K CB -0.191 31.731 32.500 -0.962 0.000 0.714 195 K HN 0.008 nan 8.250 nan 0.000 0.440 196 L N 1.277 122.380 121.223 -0.200 0.000 2.017 196 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 196 L C 1.972 178.750 176.870 -0.154 0.000 1.073 196 L CA 1.857 56.693 54.840 -0.005 0.000 0.745 196 L CB -0.572 41.510 42.059 0.038 0.000 0.894 196 L HN 0.006 nan 8.230 nan 0.000 0.432 197 S N -0.627 114.991 115.700 -0.136 0.000 2.382 197 S HA -0.203 4.267 4.470 -0.001 0.000 0.228 197 S C 1.670 176.293 174.600 0.039 0.000 1.027 197 S CA 1.257 59.409 58.200 -0.081 0.000 0.991 197 S CB -0.545 62.757 63.200 0.170 0.000 0.823 197 S HN 0.604 nan 8.310 nan 0.000 0.469 198 D N 1.339 121.730 120.400 -0.014 0.000 2.097 198 D HA -0.081 4.559 4.640 -0.001 0.000 0.195 198 D C 1.905 178.186 176.300 -0.032 0.000 0.989 198 D CA 0.716 54.706 54.000 -0.016 0.000 0.827 198 D CB -0.376 40.381 40.800 -0.072 0.000 0.966 198 D HN 0.231 nan 8.370 nan 0.000 0.456 199 L N 0.385 121.554 121.223 -0.091 0.000 2.017 199 L HA -0.070 4.270 4.340 -0.001 0.000 0.208 199 L C 2.290 179.144 176.870 -0.027 0.000 1.073 199 L CA 1.494 56.295 54.840 -0.064 0.000 0.745 199 L CB -0.635 41.386 42.059 -0.064 0.000 0.894 199 L HN 0.138 nan 8.230 nan 0.000 0.432 200 L N -0.825 120.363 121.223 -0.058 0.000 2.083 200 L HA -0.193 4.147 4.340 -0.001 0.000 0.209 200 L C 2.557 179.507 176.870 0.133 0.000 1.083 200 L CA 1.371 56.187 54.840 -0.039 0.000 0.752 200 L CB -0.576 41.301 42.059 -0.304 0.000 0.899 200 L HN 0.340 nan 8.230 nan 0.000 0.433 201 E N 0.801 121.140 120.200 0.232 0.000 2.051 201 E HA -0.262 4.087 4.350 -0.001 0.000 0.192 201 E C 2.155 178.798 176.600 0.072 0.000 0.991 201 E CA 1.524 58.041 56.400 0.196 0.000 0.799 201 E CB -0.020 29.778 29.700 0.164 0.000 0.748 201 E HN 0.234 nan 8.360 nan 0.000 0.449 202 K N 0.121 120.545 120.400 0.041 0.000 2.009 202 K HA -0.204 4.115 4.320 -0.001 0.000 0.210 202 K C 1.811 178.414 176.600 0.005 0.000 1.049 202 K CA 1.537 57.831 56.287 0.011 0.000 0.929 202 K CB -0.012 32.485 32.500 -0.005 0.000 0.714 202 K HN -0.082 nan 8.250 nan 0.000 0.440 203 K N 0.651 121.055 120.400 0.007 0.000 2.211 203 K HA -0.017 4.303 4.320 -0.001 0.000 0.203 203 K C 2.229 178.826 176.600 -0.004 0.000 1.050 203 K CA 1.049 57.334 56.287 -0.002 0.000 0.945 203 K CB -0.197 32.301 32.500 -0.004 0.000 0.732 203 K HN 0.138 nan 8.250 nan 0.000 0.451 204 S N 1.435 117.142 115.700 0.011 0.000 2.356 204 S HA -0.100 4.369 4.470 -0.001 0.000 0.223 204 S C 1.845 176.431 174.600 -0.023 0.000 1.032 204 S CA 1.269 59.466 58.200 -0.006 0.000 1.005 204 S CB -0.050 63.153 63.200 0.006 0.000 0.867 204 S HN 0.333 nan 8.310 nan 0.000 0.449 205 K N 1.067 121.459 120.400 -0.014 0.000 2.063 205 K HA -0.151 4.169 4.320 -0.001 0.000 0.208 205 K C 2.306 178.893 176.600 -0.022 0.000 1.048 205 K CA 1.378 57.654 56.287 -0.019 0.000 0.928 205 K CB -0.156 32.337 32.500 -0.012 0.000 0.713 205 K HN 0.427 nan 8.250 nan 0.000 0.442 206 E N 1.300 121.488 120.200 -0.020 0.000 2.051 206 E HA -0.197 4.153 4.350 -0.001 0.000 0.192 206 E C 1.977 178.557 176.600 -0.033 0.000 0.991 206 E CA 1.473 57.859 56.400 -0.024 0.000 0.799 206 E CB -0.069 29.619 29.700 -0.021 0.000 0.748 206 E HN 0.456 nan 8.360 nan 0.000 0.449 207 I N -3.169 117.377 120.570 -0.039 0.000 3.111 207 I HA 0.233 4.402 4.170 -0.001 0.000 0.272 207 I C 1.291 177.375 176.117 -0.056 0.000 1.268 207 I CA 0.823 62.090 61.300 -0.055 0.000 1.467 207 I CB -0.053 37.908 38.000 -0.066 0.000 1.087 207 I HN 0.231 nan 8.210 nan 0.000 0.467 208 G N 1.869 110.642 108.800 -0.046 0.000 2.160 208 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.244 208 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.244 208 G C 0.090 174.958 174.900 -0.055 0.000 1.022 208 G CA 0.377 45.450 45.100 -0.044 0.000 0.741 208 G HN 0.717 nan 8.290 nan 0.000 0.508 209 R N -0.505 119.955 120.500 -0.066 0.000 2.604 209 R HA 0.480 4.819 4.340 -0.001 0.000 0.261 209 R C -3.020 173.219 176.300 -0.103 0.000 1.080 209 R CA -1.718 54.328 56.100 -0.091 0.000 0.917 209 R CB 1.921 32.173 30.300 -0.081 0.000 1.252 209 R HN 0.018 nan 8.270 nan 0.000 0.456 210 P HA 0.212 nan 4.420 nan 0.000 0.271 210 P C -0.708 176.513 177.300 -0.131 0.000 1.216 210 P CA -0.014 62.959 63.100 -0.213 0.000 0.776 210 P CB 0.555 32.003 31.700 -0.420 0.000 0.881 211 I N 3.461 123.992 120.570 -0.064 0.000 2.330 211 I HA 0.283 4.452 4.170 -0.001 0.000 0.289 211 I C 0.195 176.368 176.117 0.092 0.000 1.001 211 I CA -0.662 60.668 61.300 0.050 0.000 1.193 211 I CB 0.318 38.347 38.000 0.048 0.000 1.345 211 I HN 0.175 nan 8.210 nan 0.000 0.461 212 F N 6.126 126.193 119.950 0.195 0.000 2.382 212 F HA 0.384 4.911 4.527 -0.001 0.000 0.331 212 F C 0.595 176.523 175.800 0.213 0.000 1.121 212 F CA -0.171 57.987 58.000 0.264 0.000 1.183 212 F CB 0.778 39.909 39.000 0.217 0.000 1.207 212 F HN 0.225 nan 8.300 nan 0.000 0.555 213 I N 3.900 124.715 120.570 0.409 0.000 2.321 213 I HA 0.224 4.394 4.170 -0.001 0.000 0.291 213 I C -0.835 175.418 176.117 0.228 0.000 0.998 213 I CA -0.523 60.906 61.300 0.215 0.000 1.227 213 I CB 1.047 39.114 38.000 0.113 0.000 1.368 213 I HN 0.284 nan 8.210 nan 0.000 0.466 214 I N 6.830 127.484 120.570 0.139 0.000 2.337 214 I HA 0.298 4.467 4.170 -0.001 0.000 0.285 214 I C 0.498 176.614 176.117 -0.001 0.000 1.041 214 I CA 0.035 61.349 61.300 0.023 0.000 1.199 214 I CB 1.236 39.180 38.000 -0.094 0.000 1.370 214 I HN 0.525 nan 8.210 nan 0.000 0.470 215 A N 4.166 126.984 122.820 -0.003 0.000 2.316 215 A HA 0.380 4.700 4.320 -0.001 0.000 0.311 215 A C -0.195 177.376 177.584 -0.022 0.000 1.339 215 A CA -0.421 51.612 52.037 -0.007 0.000 0.960 215 A CB -0.073 18.904 19.000 -0.039 0.000 1.152 215 A HN 0.606 nan 8.150 nan 0.000 0.547 216 D N 2.586 122.994 120.400 0.014 0.000 2.393 216 D HA 0.201 4.841 4.640 -0.001 0.000 0.232 216 D C 0.271 176.589 176.300 0.029 0.000 1.192 216 D CA 0.201 54.223 54.000 0.036 0.000 0.882 216 D CB 0.471 41.372 40.800 0.169 0.000 1.038 216 D HN 0.586 nan 8.370 nan 0.000 0.499 217 E N 4.210 124.404 120.200 -0.011 0.000 2.609 217 E HA 0.102 4.452 4.350 -0.001 0.000 0.208 217 E C -1.536 175.029 176.600 -0.058 0.000 1.013 217 E CA -1.009 55.410 56.400 0.032 0.000 1.093 217 E CB 0.764 30.532 29.700 0.113 0.000 1.129 217 E HN 0.491 nan 8.360 nan 0.000 0.450 218 P HA -0.171 nan 4.420 nan 0.000 0.220 218 P C 0.560 177.488 177.300 -0.620 0.000 1.148 218 P CA 1.173 63.868 63.100 -0.675 0.000 0.803 218 P CB -0.005 31.228 31.700 -0.778 0.000 0.782 219 Y N -0.501 119.671 120.300 -0.212 0.000 2.461 219 Y HA 0.233 4.783 4.550 -0.001 0.000 0.277 219 Y C 2.692 178.526 175.900 -0.110 0.000 1.182 219 Y CA -0.311 57.657 58.100 -0.219 0.000 1.276 219 Y CB -0.769 37.501 38.460 -0.317 0.000 1.087 219 Y HN -0.167 nan 8.280 nan 0.000 0.519 220 R N 1.332 121.897 120.500 0.109 0.000 2.159 220 R HA -0.288 4.052 4.340 -0.001 0.000 0.252 220 R C 1.020 177.394 176.300 0.123 0.000 1.144 220 R CA 2.534 58.724 56.100 0.149 0.000 0.961 220 R CB 0.005 30.457 30.300 0.255 0.000 0.877 220 R HN 0.274 nan 8.270 nan 0.000 0.444 221 E N -0.156 120.125 120.200 0.135 0.000 2.442 221 E HA 0.103 4.453 4.350 -0.001 0.000 0.195 221 E C 0.172 176.800 176.600 0.047 0.000 1.030 221 E CA 0.353 56.824 56.400 0.118 0.000 0.869 221 E CB 0.354 30.156 29.700 0.170 0.000 0.857 221 E HN 0.409 nan 8.360 nan 0.000 0.505 222 I N 1.782 122.349 120.570 -0.005 0.000 2.213 222 I HA 0.109 4.279 4.170 -0.001 0.000 0.295 222 I C -0.419 175.451 176.117 -0.412 0.000 1.172 222 I CA -0.330 60.898 61.300 -0.121 0.000 1.443 222 I CB -0.041 37.913 38.000 -0.077 0.000 1.491 222 I HN -0.121 nan 8.210 nan 0.000 0.652 223 V N 6.105 125.748 119.914 -0.452 0.000 2.841 223 V HA 0.534 4.653 4.120 -0.001 0.000 0.310 223 V C -1.322 174.504 176.094 -0.447 0.000 1.090 223 V CA -0.377 61.623 62.300 -0.500 0.000 0.930 223 V CB 2.518 34.241 31.823 -0.168 0.000 1.014 223 V HN 0.359 nan 8.190 nan 0.000 0.425 224 Y N 2.460 122.783 120.300 0.038 0.000 2.598 224 Y HA 0.592 5.141 4.550 -0.001 0.000 0.340 224 Y C 0.698 176.605 175.900 0.012 0.000 1.038 224 Y CA -1.132 56.986 58.100 0.031 0.000 1.100 224 Y CB 0.982 39.452 38.460 0.018 0.000 1.281 224 Y HN 0.717 nan 8.280 nan 0.000 0.488 225 D N 0.182 120.694 120.400 0.187 0.000 2.911 225 D HA -0.171 4.469 4.640 -0.001 0.000 0.227 225 D C 1.202 177.544 176.300 0.070 0.000 1.164 225 D CA 1.706 55.762 54.000 0.094 0.000 0.782 225 D CB -1.398 39.438 40.800 0.061 0.000 1.094 225 D HN 1.160 nan 8.370 nan 0.000 0.425 226 G N -0.678 108.167 108.800 0.075 0.000 2.203 226 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.263 226 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.263 226 G C 0.442 175.373 174.900 0.052 0.000 1.012 226 G CA 0.250 45.385 45.100 0.059 0.000 0.749 226 G HN 0.530 nan 8.290 nan 0.000 0.512 227 I N 0.288 120.887 120.570 0.048 0.000 2.710 227 I HA 0.139 4.309 4.170 -0.001 0.000 0.286 227 I C 0.953 177.099 176.117 0.048 0.000 1.181 227 I CA 0.153 61.478 61.300 0.042 0.000 1.430 227 I CB 0.974 38.991 38.000 0.028 0.000 1.367 227 I HN 0.227 nan 8.210 nan 0.000 0.577 228 K N 5.240 125.676 120.400 0.060 0.000 2.201 228 K HA 0.417 4.736 4.320 -0.001 0.000 0.278 228 K C -1.089 175.559 176.600 0.080 0.000 1.027 228 K CA -0.494 55.842 56.287 0.081 0.000 0.909 228 K CB 1.079 33.635 32.500 0.092 0.000 1.062 228 K HN 0.377 nan 8.250 nan 0.000 0.465 229 V N 6.990 126.965 119.914 0.102 0.000 2.294 229 V HA 0.241 4.361 4.120 -0.001 0.000 0.272 229 V C -2.198 173.979 176.094 0.137 0.000 1.027 229 V CA -1.935 60.422 62.300 0.095 0.000 0.823 229 V CB 0.587 32.466 31.823 0.094 0.000 1.030 229 V HN 0.829 nan 8.190 nan 0.000 0.457 230 P HA 0.092 nan 4.420 nan 0.000 0.268 230 P C -0.524 176.898 177.300 0.203 0.000 1.204 230 P CA -0.155 63.044 63.100 0.164 0.000 0.768 230 P CB 0.286 31.951 31.700 -0.059 0.000 0.842 231 F N 3.945 123.976 119.950 0.135 0.000 2.466 231 F HA 0.015 4.542 4.527 -0.001 0.000 0.363 231 F C 1.352 177.302 175.800 0.250 0.000 1.109 231 F CA 0.055 58.074 58.000 0.032 0.000 1.161 231 F CB 0.351 39.225 39.000 -0.208 0.000 1.117 231 F HN 0.067 nan 8.300 nan 0.000 0.539 232 V N 3.519 123.387 119.914 -0.076 0.000 2.490 232 V HA -0.310 3.810 4.120 -0.001 0.000 0.250 232 V C 2.360 178.608 176.094 0.257 0.000 1.061 232 V CA 2.352 64.723 62.300 0.118 0.000 1.064 232 V CB -1.380 30.444 31.823 0.001 0.000 0.670 232 V HN 0.919 nan 8.190 nan 0.000 0.461 233 T N -1.562 113.085 114.554 0.156 0.000 2.881 233 T HA -0.215 4.134 4.350 -0.001 0.000 0.270 233 T C 1.678 176.538 174.700 0.268 0.000 1.068 233 T CA 1.250 63.515 62.100 0.275 0.000 1.131 233 T CB -0.381 68.737 68.868 0.417 0.000 0.871 233 T HN 0.506 nan 8.240 nan 0.000 0.479 234 K N -0.126 120.432 120.400 0.264 0.000 2.288 234 K HA 0.013 4.332 4.320 -0.001 0.000 0.201 234 K C 1.381 177.876 176.600 -0.175 0.000 1.048 234 K CA 1.013 57.306 56.287 0.009 0.000 0.956 234 K CB -0.122 32.307 32.500 -0.118 0.000 0.746 234 K HN 0.537 nan 8.250 nan 0.000 0.461 235 Y N -1.812 118.573 120.300 0.142 0.000 2.524 235 Y HA 0.109 4.659 4.550 -0.001 0.000 0.270 235 Y C 0.208 176.228 175.900 0.200 0.000 1.094 235 Y CA -0.311 57.871 58.100 0.137 0.000 1.276 235 Y CB 0.468 39.001 38.460 0.121 0.000 1.130 235 Y HN -0.081 nan 8.280 nan 0.000 0.536 236 Y N 0.776 121.186 120.300 0.183 0.000 2.361 236 Y HA 0.291 4.841 4.550 -0.001 0.000 0.328 236 Y C 0.292 176.245 175.900 0.088 0.000 1.044 236 Y CA -1.712 56.452 58.100 0.106 0.000 1.085 236 Y CB 1.157 39.674 38.460 0.095 0.000 1.194 236 Y HN -0.058 nan 8.280 nan 0.000 0.438 237 D N 1.927 122.124 120.400 -0.338 0.000 2.092 237 D HA -0.163 4.476 4.640 -0.001 0.000 0.193 237 D C -0.013 176.176 176.300 -0.185 0.000 0.994 237 D CA 1.656 55.523 54.000 -0.222 0.000 0.828 237 D CB 0.156 40.809 40.800 -0.246 0.000 0.963 237 D HN 0.485 nan 8.370 nan 0.000 0.450 238 N N 1.128 119.528 118.700 -0.500 0.000 3.245 238 N HA 0.071 4.810 4.740 -0.001 0.000 0.296 238 N C -0.775 174.859 175.510 0.208 0.000 1.254 238 N CA 0.315 53.175 53.050 -0.315 0.000 1.190 238 N CB 0.454 38.404 38.487 -0.894 0.000 1.460 238 N HN -0.018 nan 8.380 nan 0.000 0.538 239 T N 0.953 115.721 114.554 0.357 0.000 2.848 239 T HA 0.489 4.839 4.350 -0.001 0.000 0.285 239 T C 0.175 175.062 174.700 0.312 0.000 0.995 239 T CA -0.485 61.846 62.100 0.385 0.000 0.970 239 T CB 1.698 70.741 68.868 0.291 0.000 0.976 239 T HN 0.080 nan 8.240 nan 0.000 0.441 240 L N 3.011 124.377 121.223 0.238 0.000 2.325 240 L HA 0.602 4.942 4.340 -0.001 0.000 0.281 240 L C -0.558 176.330 176.870 0.028 0.000 1.004 240 L CA -1.066 53.833 54.840 0.098 0.000 0.823 240 L CB 1.703 43.763 42.059 0.000 0.000 1.236 240 L HN 0.353 nan 8.230 nan 0.000 0.415 241 V N 2.220 122.141 119.914 0.012 0.000 2.383 241 V HA 0.284 4.403 4.120 -0.001 0.000 0.275 241 V C -0.096 176.000 176.094 0.003 0.000 1.036 241 V CA -0.470 61.816 62.300 -0.023 0.000 0.889 241 V CB 1.372 33.155 31.823 -0.066 0.000 0.985 241 V HN 0.806 nan 8.190 nan 0.000 0.459 242 C N 5.521 124.786 119.300 -0.059 0.000 2.329 242 C HA 0.751 5.211 4.460 -0.001 0.000 0.329 242 C C -0.370 174.529 174.990 -0.153 0.000 1.275 242 C CA -0.749 58.200 59.018 -0.115 0.000 1.726 242 C CB 0.213 27.871 27.740 -0.137 0.000 2.291 242 C HN 0.858 nan 8.230 nan 0.000 0.514 243 Y N 1.759 121.748 120.300 -0.519 0.000 2.581 243 Y HA 0.691 5.241 4.550 -0.000 0.000 0.337 243 Y C -0.253 175.258 175.900 -0.649 0.000 1.108 243 Y CA -0.202 57.495 58.100 -0.672 0.000 1.033 243 Y CB 1.770 39.576 38.460 -1.090 0.000 1.318 243 Y HN 0.778 nan 8.280 nan 0.000 0.459 244 S N 1.732 116.647 115.700 -1.309 0.000 2.607 244 S HA 0.420 4.890 4.470 -0.001 0.000 0.273 244 S C -1.442 172.455 174.600 -1.171 0.000 1.148 244 S CA -0.752 56.912 58.200 -0.893 0.000 0.833 244 S CB 1.120 64.031 63.200 -0.481 0.000 1.130 244 S HN 0.597 nan 8.310 nan 0.000 0.470 245 Y N 0.942 121.001 120.300 -0.401 0.000 2.583 245 Y HA 0.314 4.864 4.550 -0.001 0.000 0.294 245 Y C 2.133 177.895 175.900 -0.229 0.000 1.170 245 Y CA -0.287 57.668 58.100 -0.241 0.000 1.265 245 Y CB -0.173 38.238 38.460 -0.081 0.000 1.119 245 Y HN 0.662 nan 8.280 nan 0.000 0.522 246 S N 0.082 115.660 115.700 -0.204 0.000 2.382 246 S HA -0.158 4.312 4.470 -0.001 0.000 0.228 246 S C 1.750 176.278 174.600 -0.121 0.000 1.027 246 S CA 1.518 59.620 58.200 -0.163 0.000 0.991 246 S CB 0.032 63.107 63.200 -0.208 0.000 0.823 246 S HN 0.343 nan 8.310 nan 0.000 0.469 247 K N 0.925 121.208 120.400 -0.196 0.000 2.287 247 K HA 0.197 4.517 4.320 -0.001 0.000 0.199 247 K C 2.410 179.024 176.600 0.023 0.000 1.061 247 K CA 0.769 57.006 56.287 -0.083 0.000 0.976 247 K CB -0.307 32.014 32.500 -0.298 0.000 0.898 247 K HN 0.350 nan 8.250 nan 0.000 0.492 248 S N 0.640 116.324 115.700 -0.027 0.000 2.368 248 S HA -0.066 4.404 4.470 -0.001 0.000 0.224 248 S C 1.694 176.370 174.600 0.126 0.000 1.029 248 S CA 0.995 59.250 58.200 0.091 0.000 0.988 248 S CB -0.316 62.970 63.200 0.144 0.000 0.838 248 S HN 0.167 nan 8.310 nan 0.000 0.462 249 L N 0.953 122.245 121.223 0.116 0.000 2.640 249 L HA 0.309 4.649 4.340 -0.001 0.000 0.230 249 L C 0.253 177.150 176.870 0.044 0.000 1.123 249 L CA -0.060 54.832 54.840 0.087 0.000 0.900 249 L CB -0.196 41.914 42.059 0.086 0.000 1.146 249 L HN 0.246 nan 8.230 nan 0.000 0.484 250 S N 0.975 116.704 115.700 0.048 0.000 3.706 250 S HA -0.154 4.316 4.470 -0.001 0.000 0.363 250 S C 0.249 174.837 174.600 -0.021 0.000 0.999 250 S CA 0.367 58.587 58.200 0.033 0.000 1.143 250 S CB -1.602 61.626 63.200 0.046 0.000 0.902 250 S HN 0.337 nan 8.310 nan 0.000 0.476 251 L N 0.269 121.460 121.223 -0.053 0.000 2.999 251 L HA 0.239 4.579 4.340 -0.001 0.000 0.263 251 L C -1.227 175.565 176.870 -0.130 0.000 1.320 251 L CA -1.456 53.308 54.840 -0.126 0.000 0.913 251 L CB 0.511 42.453 42.059 -0.195 0.000 1.296 251 L HN 0.112 nan 8.230 nan 0.000 0.546 252 P HA -0.083 nan 4.420 nan 0.000 0.221 252 P C 1.405 178.664 177.300 -0.068 0.000 1.150 252 P CA 1.063 64.118 63.100 -0.074 0.000 0.800 252 P CB 0.397 32.076 31.700 -0.036 0.000 0.787 253 G N 0.126 108.883 108.800 -0.071 0.000 2.712 253 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.212 253 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.212 253 G C 1.360 176.216 174.900 -0.073 0.000 1.142 253 G CA 0.114 45.184 45.100 -0.050 0.000 0.789 253 G HN 0.169 nan 8.290 nan 0.000 0.535 254 E N 0.533 120.626 120.200 -0.180 0.000 2.371 254 E HA 0.016 4.365 4.350 -0.001 0.000 0.194 254 E C 0.377 176.870 176.600 -0.177 0.000 1.012 254 E CA -0.006 56.201 56.400 -0.322 0.000 0.860 254 E CB 0.128 29.272 29.700 -0.927 0.000 0.811 254 E HN 0.135 nan 8.360 nan 0.000 0.502 255 R N 0.065 120.497 120.500 -0.114 0.000 2.983 255 R HA -0.191 4.149 4.340 -0.001 0.000 0.272 255 R C -0.489 175.802 176.300 -0.016 0.000 0.926 255 R CA 0.214 56.288 56.100 -0.043 0.000 0.667 255 R CB -2.831 27.476 30.300 0.012 0.000 1.540 255 R HN 0.189 nan 8.270 nan 0.000 0.467 256 I N -0.822 119.734 120.570 -0.024 0.000 2.571 256 I HA 0.785 4.955 4.170 -0.001 0.000 0.289 256 I C 0.271 176.477 176.117 0.149 0.000 1.115 256 I CA 0.290 61.631 61.300 0.068 0.000 1.045 256 I CB 2.162 40.200 38.000 0.064 0.000 1.238 256 I HN 0.562 nan 8.210 nan 0.000 0.424 257 G N 5.427 114.318 108.800 0.152 0.000 2.494 257 G HA2 0.569 4.529 3.960 -0.001 0.000 0.308 257 G HA3 0.569 4.529 3.960 -0.001 0.000 0.308 257 G C -2.007 173.011 174.900 0.196 0.000 1.263 257 G CA -0.049 45.109 45.100 0.098 0.000 0.840 257 G HN 0.912 nan 8.290 nan 0.000 0.479 258 Y N -2.609 117.755 120.300 0.107 0.000 2.705 258 Y HA 0.805 5.355 4.550 -0.001 0.000 0.332 258 Y C -1.234 174.706 175.900 0.067 0.000 1.221 258 Y CA -1.664 56.495 58.100 0.099 0.000 1.059 258 Y CB 1.310 39.847 38.460 0.127 0.000 1.298 258 Y HN 0.564 nan 8.280 nan 0.000 0.459 259 V N 2.636 122.777 119.914 0.377 0.000 2.487 259 V HA 0.470 4.590 4.120 -0.001 0.000 0.298 259 V C -1.154 175.114 176.094 0.290 0.000 1.028 259 V CA -0.608 61.830 62.300 0.230 0.000 0.860 259 V CB 1.493 33.355 31.823 0.065 0.000 0.991 259 V HN 0.730 nan 8.190 nan 0.000 0.427 260 L N 6.680 128.042 121.223 0.231 0.000 2.287 260 L HA 0.669 5.008 4.340 -0.001 0.000 0.287 260 L C -0.447 176.456 176.870 0.056 0.000 1.022 260 L CA 0.067 54.949 54.840 0.069 0.000 0.814 260 L CB 1.676 43.717 42.059 -0.031 0.000 1.217 260 L HN 0.438 nan 8.230 nan 0.000 0.420 261 V N 7.663 127.633 119.914 0.093 0.000 2.266 261 V HA 0.393 4.513 4.120 -0.001 0.000 0.271 261 V C -2.120 174.067 176.094 0.154 0.000 1.032 261 V CA -1.478 60.914 62.300 0.153 0.000 0.806 261 V CB 0.894 32.869 31.823 0.254 0.000 1.052 261 V HN 0.706 nan 8.190 nan 0.000 0.449 262 P HA 0.120 nan 4.420 nan 0.000 0.268 262 P C 0.442 177.867 177.300 0.209 0.000 1.208 262 P CA -0.020 63.273 63.100 0.322 0.000 0.777 262 P CB 0.818 32.762 31.700 0.406 0.000 0.875 263 D N 1.224 121.738 120.400 0.190 0.000 2.221 263 D HA -0.147 4.493 4.640 -0.001 0.000 0.204 263 D C 1.257 177.591 176.300 0.056 0.000 0.982 263 D CA 1.383 55.434 54.000 0.086 0.000 0.857 263 D CB -0.201 40.634 40.800 0.059 0.000 0.934 263 D HN 0.449 nan 8.370 nan 0.000 0.475 264 E N 0.187 120.436 120.200 0.082 0.000 2.409 264 E HA -0.036 4.314 4.350 -0.001 0.000 0.198 264 E C 0.782 177.398 176.600 0.027 0.000 1.024 264 E CA -0.083 56.341 56.400 0.041 0.000 0.861 264 E CB -0.137 29.588 29.700 0.042 0.000 0.788 264 E HN 0.271 nan 8.360 nan 0.000 0.521 265 V N -0.046 119.909 119.914 0.069 0.000 3.139 265 V HA -0.128 3.992 4.120 -0.001 0.000 0.307 265 V C 1.463 177.559 176.094 0.004 0.000 1.095 265 V CA -0.243 62.118 62.300 0.102 0.000 1.160 265 V CB 0.105 32.089 31.823 0.269 0.000 1.003 265 V HN 0.362 nan 8.190 nan 0.000 0.489 266 Y N 0.017 120.332 120.300 0.025 0.000 2.133 266 Y HA -0.135 4.415 4.550 -0.001 0.000 0.279 266 Y C 0.997 176.928 175.900 0.051 0.000 1.209 266 Y CA 1.701 59.810 58.100 0.016 0.000 1.152 266 Y CB -0.450 38.019 38.460 0.015 0.000 0.961 266 Y HN 0.780 nan 8.280 nan 0.000 0.512 267 D N -0.176 119.556 120.400 -1.113 0.000 2.318 267 D HA 0.085 4.725 4.640 -0.001 0.000 0.233 267 D C 0.463 176.456 176.300 -0.513 0.000 1.348 267 D CA -0.407 53.179 54.000 -0.690 0.000 0.983 267 D CB 0.945 41.396 40.800 -0.581 0.000 1.416 267 D HN 0.149 nan 8.370 nan 0.000 0.558 268 K N 2.266 122.532 120.400 -0.224 0.000 2.057 268 K HA -0.087 4.232 4.320 -0.001 0.000 0.207 268 K C 1.508 178.095 176.600 -0.022 0.000 1.049 268 K CA 1.267 57.507 56.287 -0.079 0.000 0.931 268 K CB -0.045 32.438 32.500 -0.030 0.000 0.714 268 K HN 0.414 nan 8.250 nan 0.000 0.440 269 A N 1.336 124.132 122.820 -0.040 0.000 1.902 269 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 269 A C 2.104 179.717 177.584 0.048 0.000 1.181 269 A CA 1.892 53.938 52.037 0.014 0.000 0.623 269 A CB -0.479 18.518 19.000 -0.004 0.000 0.818 269 A HN 0.601 nan 8.150 nan 0.000 0.443 270 E N -0.808 119.389 120.200 -0.004 0.000 2.046 270 E HA -0.156 4.193 4.350 -0.001 0.000 0.190 270 E C 1.921 178.562 176.600 0.069 0.000 0.982 270 E CA 1.155 57.578 56.400 0.038 0.000 0.800 270 E CB -0.173 29.557 29.700 0.050 0.000 0.756 270 E HN 0.407 nan 8.360 nan 0.000 0.449 271 L N 0.341 121.592 121.223 0.046 0.000 2.056 271 L HA -0.148 4.192 4.340 -0.001 0.000 0.207 271 L C 2.183 179.080 176.870 0.045 0.000 1.078 271 L CA 1.743 56.627 54.840 0.074 0.000 0.749 271 L CB -0.885 41.235 42.059 0.101 0.000 0.901 271 L HN 0.257 nan 8.230 nan 0.000 0.433 272 Y N -0.009 120.270 120.300 -0.035 0.000 2.181 272 Y HA -0.242 4.308 4.550 -0.001 0.000 0.288 272 Y C 2.386 178.261 175.900 -0.042 0.000 1.146 272 Y CA 1.836 59.916 58.100 -0.033 0.000 1.164 272 Y CB -0.387 38.074 38.460 0.002 0.000 0.982 272 Y HN 0.270 nan 8.280 nan 0.000 0.515 273 A N 0.199 123.082 122.820 0.106 0.000 1.902 273 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 273 A C 2.403 179.952 177.584 -0.059 0.000 1.181 273 A CA 1.904 53.962 52.037 0.035 0.000 0.623 273 A CB -1.469 17.572 19.000 0.067 0.000 0.818 273 A HN 0.563 nan 8.150 nan 0.000 0.443 274 A N -0.681 122.108 122.820 -0.052 0.000 1.933 274 A HA 0.035 4.355 4.320 -0.001 0.000 0.218 274 A C 2.221 179.699 177.584 -0.176 0.000 1.175 274 A CA 1.685 53.676 52.037 -0.076 0.000 0.628 274 A CB -0.837 18.145 19.000 -0.031 0.000 0.814 274 A HN 0.365 nan 8.150 nan 0.000 0.444 275 V N -0.744 119.000 119.914 -0.283 0.000 2.295 275 V HA -0.329 3.790 4.120 -0.001 0.000 0.246 275 V C 2.670 178.355 176.094 -0.681 0.000 1.049 275 V CA 2.123 64.133 62.300 -0.484 0.000 1.024 275 V CB -1.067 30.416 31.823 -0.566 0.000 0.648 275 V HN 0.721 nan 8.190 nan 0.000 0.447 276 C N 0.641 119.566 119.300 -0.624 0.000 2.413 276 C HA -0.081 4.379 4.460 -0.001 0.000 0.276 276 C C 2.932 177.822 174.990 -0.167 0.000 1.248 276 C CA 0.778 59.567 59.018 -0.383 0.000 1.742 276 C CB -1.746 25.917 27.740 -0.129 0.000 2.017 276 C HN 0.691 nan 8.230 nan 0.000 0.481 277 G N 0.490 109.208 108.800 -0.135 0.000 2.446 277 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.217 277 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.217 277 G C 1.897 176.755 174.900 -0.069 0.000 1.168 277 G CA 1.162 46.221 45.100 -0.069 0.000 0.771 277 G HN 0.628 nan 8.290 nan 0.000 0.551 278 A N 0.855 123.609 122.820 -0.110 0.000 1.908 278 A HA 0.127 4.446 4.320 -0.001 0.000 0.218 278 A C 2.722 180.284 177.584 -0.036 0.000 1.181 278 A CA 2.182 54.169 52.037 -0.084 0.000 0.627 278 A CB -1.114 17.816 19.000 -0.117 0.000 0.818 278 A HN 0.571 nan 8.150 nan 0.000 0.445 279 G N -0.849 107.932 108.800 -0.031 0.000 2.418 279 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.217 279 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.217 279 G C 1.763 176.768 174.900 0.175 0.000 1.158 279 G CA 1.029 46.266 45.100 0.228 0.000 0.771 279 G HN 0.547 nan 8.290 nan 0.000 0.545 280 R N 0.353 120.900 120.500 0.078 0.000 2.075 280 R HA 0.066 4.406 4.340 -0.001 0.000 0.232 280 R C 2.888 179.170 176.300 -0.030 0.000 1.126 280 R CA 1.293 57.415 56.100 0.037 0.000 0.963 280 R CB -0.300 30.017 30.300 0.028 0.000 0.858 280 R HN 0.302 nan 8.270 nan 0.000 0.435 281 A N 0.752 123.544 122.820 -0.046 0.000 1.930 281 A HA -0.083 4.236 4.320 -0.001 0.000 0.217 281 A C 2.031 179.541 177.584 -0.124 0.000 1.175 281 A CA 0.941 52.938 52.037 -0.066 0.000 0.627 281 A CB -0.376 18.596 19.000 -0.047 0.000 0.815 281 A HN 0.320 nan 8.150 nan 0.000 0.443 282 L N -1.099 120.001 121.223 -0.205 0.000 2.551 282 L HA 0.083 4.423 4.340 -0.001 0.000 0.228 282 L C 1.707 178.245 176.870 -0.553 0.000 1.153 282 L CA 0.671 55.269 54.840 -0.404 0.000 0.851 282 L CB -0.256 41.461 42.059 -0.571 0.000 0.959 282 L HN 0.611 nan 8.230 nan 0.000 0.451 283 G N -1.874 106.711 108.800 -0.357 0.000 2.141 283 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.231 283 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.231 283 G C -0.115 174.690 174.900 -0.159 0.000 0.984 283 G CA -0.505 44.459 45.100 -0.227 0.000 0.660 283 G HN 0.187 nan 8.290 nan 0.000 0.525 284 Y N -0.524 119.805 120.300 0.048 0.000 2.309 284 Y HA 0.532 5.082 4.550 -0.001 0.000 0.327 284 Y C 1.454 177.393 175.900 0.066 0.000 1.172 284 Y CA -0.256 57.884 58.100 0.066 0.000 1.280 284 Y CB 1.409 39.923 38.460 0.090 0.000 1.234 284 Y HN -0.056 nan 8.280 nan 0.000 0.512 285 V N 0.776 120.826 119.914 0.227 0.000 2.743 285 V HA 0.084 4.204 4.120 -0.001 0.000 0.237 285 V C 0.351 176.517 176.094 0.121 0.000 1.113 285 V CA 0.792 63.175 62.300 0.138 0.000 1.141 285 V CB 0.300 32.208 31.823 0.142 0.000 0.873 285 V HN 0.989 nan 8.190 nan 0.000 0.486 286 C N -1.173 118.206 119.300 0.131 0.000 3.275 286 C HA 0.855 5.314 4.460 -0.001 0.000 0.340 286 C C -0.061 174.955 174.990 0.044 0.000 1.366 286 C CA -0.984 58.066 59.018 0.053 0.000 1.227 286 C CB 0.818 28.597 27.740 0.065 0.000 1.512 286 C HN 0.570 nan 8.230 nan 0.000 0.461 287 A N 1.017 123.828 122.820 -0.014 0.000 2.351 287 A HA 0.721 5.041 4.320 -0.001 0.000 0.257 287 A C -2.498 175.110 177.584 0.040 0.000 1.087 287 A CA -0.882 51.161 52.037 0.009 0.000 0.798 287 A CB -0.774 18.223 19.000 -0.004 0.000 1.033 287 A HN 0.786 nan 8.150 nan 0.000 0.488 288 P HA -0.030 nan 4.420 nan 0.000 0.255 288 P C 0.928 178.200 177.300 -0.047 0.000 1.173 288 P CA 0.693 63.825 63.100 0.054 0.000 0.780 288 P CB 0.603 32.444 31.700 0.235 0.000 0.758 289 S N 3.749 119.387 115.700 -0.103 0.000 2.374 289 S HA -0.202 4.267 4.470 -0.001 0.000 0.227 289 S C 1.627 176.065 174.600 -0.269 0.000 1.037 289 S CA 1.304 59.411 58.200 -0.156 0.000 1.024 289 S CB -0.675 62.435 63.200 -0.149 0.000 0.861 289 S HN 0.366 nan 8.310 nan 0.000 0.456 290 L N 0.516 121.500 121.223 -0.398 0.000 2.042 290 L HA -0.006 4.334 4.340 -0.001 0.000 0.210 290 L C 1.800 178.408 176.870 -0.437 0.000 1.076 290 L CA 2.000 56.515 54.840 -0.542 0.000 0.749 290 L CB -0.804 40.788 42.059 -0.778 0.000 0.893 290 L HN 0.370 nan 8.230 nan 0.000 0.432 291 F N -0.872 119.014 119.950 -0.107 0.000 2.367 291 F HA -0.025 4.502 4.527 -0.001 0.000 0.298 291 F C 2.497 178.216 175.800 -0.136 0.000 1.094 291 F CA 0.611 58.542 58.000 -0.114 0.000 1.409 291 F CB -0.972 37.977 39.000 -0.085 0.000 1.064 291 F HN 0.169 nan 8.300 nan 0.000 0.528 292 Q N 0.698 120.505 119.800 0.012 0.000 2.050 292 Q HA -0.120 4.220 4.340 -0.001 0.000 0.202 292 Q C 0.939 176.898 176.000 -0.069 0.000 0.980 292 Q CA 1.116 56.903 55.803 -0.027 0.000 0.840 292 Q CB -0.176 28.539 28.738 -0.037 0.000 0.898 292 Q HN 0.352 nan 8.270 nan 0.000 0.424 296 V N 1.666 121.535 119.914 -0.076 0.000 2.380 296 V HA -0.265 3.855 4.120 -0.001 0.000 0.251 296 V C 2.250 178.322 176.094 -0.037 0.000 1.063 296 V CA 1.874 64.151 62.300 -0.038 0.000 1.055 296 V CB -0.648 31.166 31.823 -0.015 0.000 0.657 296 V HN 0.275 nan 8.190 nan 0.000 0.455 297 K N -1.062 119.311 120.400 -0.045 0.000 2.379 297 K HA 0.133 4.453 4.320 -0.001 0.000 0.194 297 K C 1.168 177.739 176.600 -0.048 0.000 1.031 297 K CA 0.523 56.790 56.287 -0.033 0.000 1.037 297 K CB -0.003 32.484 32.500 -0.021 0.000 0.824 297 K HN 0.476 nan 8.250 nan 0.000 0.516 298 C N 2.433 121.682 119.300 -0.085 0.000 2.647 298 C HA 0.255 4.714 4.460 -0.001 0.000 0.296 298 C C 0.271 175.178 174.990 -0.139 0.000 1.403 298 C CA -0.715 58.247 59.018 -0.094 0.000 1.781 298 C CB -0.736 26.939 27.740 -0.108 0.000 2.464 298 C HN 0.241 nan 8.230 nan 0.000 0.559 299 Q N 0.670 120.360 119.800 -0.182 0.000 2.297 299 Q HA 0.336 4.676 4.340 -0.001 0.000 0.267 299 Q C 1.280 176.997 176.000 -0.471 0.000 1.006 299 Q CA 1.024 56.567 55.803 -0.434 0.000 0.896 299 Q CB 0.659 29.209 28.738 -0.313 0.000 1.186 299 Q HN 0.756 nan 8.270 nan 0.000 0.392 300 G N 1.982 110.300 108.800 -0.803 0.000 2.189 300 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.267 300 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.267 300 G C 0.326 175.239 174.900 0.021 0.000 0.975 300 G CA 0.240 45.254 45.100 -0.144 0.000 0.644 300 G HN 0.864 nan 8.290 nan 0.000 0.537 301 A N 0.194 123.001 122.820 -0.022 0.000 2.363 301 A HA 0.839 5.159 4.320 -0.001 0.000 0.270 301 A C 0.637 178.263 177.584 0.069 0.000 1.121 301 A CA 1.088 53.142 52.037 0.028 0.000 0.800 301 A CB 0.681 19.684 19.000 0.005 0.000 1.052 301 A HN 1.839 nan 8.150 nan 0.000 0.493 302 T N -0.372 114.229 114.554 0.079 0.000 2.883 302 T HA 0.712 5.061 4.350 -0.001 0.000 0.301 302 T C 0.366 175.114 174.700 0.079 0.000 1.158 302 T CA -0.096 62.064 62.100 0.100 0.000 1.007 302 T CB 1.205 70.148 68.868 0.125 0.000 1.186 302 T HN 1.256 nan 8.240 nan 0.000 0.499 303 G N -0.177 108.674 108.800 0.084 0.000 2.570 303 G HA2 0.367 4.326 3.960 -0.001 0.000 0.276 303 G HA3 0.367 4.326 3.960 -0.001 0.000 0.276 303 G C -0.432 174.496 174.900 0.047 0.000 1.346 303 G CA -0.491 44.640 45.100 0.051 0.000 1.034 303 G HN 0.842 nan 8.290 nan 0.000 0.512 304 D N -0.267 120.132 120.400 -0.002 0.000 2.498 304 D HA 0.113 4.753 4.640 -0.001 0.000 0.229 304 D C 1.618 177.908 176.300 -0.017 0.000 1.188 304 D CA -0.183 53.812 54.000 -0.008 0.000 1.028 304 D CB -0.267 40.510 40.800 -0.039 0.000 1.087 304 D HN 0.229 nan 8.370 nan 0.000 0.510 305 I N 2.037 122.668 120.570 0.103 0.000 2.493 305 I HA -0.189 3.981 4.170 -0.001 0.000 0.254 305 I C 2.306 178.594 176.117 0.285 0.000 1.160 305 I CA 0.328 61.785 61.300 0.261 0.000 1.445 305 I CB -0.223 37.955 38.000 0.296 0.000 1.086 305 I HN 0.459 nan 8.210 nan 0.000 0.433 306 N N 1.507 120.305 118.700 0.164 0.000 2.205 306 N HA -0.202 4.537 4.740 -0.001 0.000 0.186 306 N C 1.972 177.520 175.510 0.063 0.000 1.015 306 N CA 1.274 54.399 53.050 0.124 0.000 0.862 306 N CB 0.132 38.661 38.487 0.071 0.000 0.986 306 N HN 0.362 nan 8.380 nan 0.000 0.429 307 A N 0.300 123.118 122.820 -0.005 0.000 1.940 307 A HA -0.176 4.144 4.320 -0.001 0.000 0.219 307 A C 1.685 179.270 177.584 0.002 0.000 1.176 307 A CA 1.142 53.139 52.037 -0.066 0.000 0.631 307 A CB -0.852 18.039 19.000 -0.182 0.000 0.814 307 A HN 0.422 nan 8.150 nan 0.000 0.446 308 Y N -0.118 120.267 120.300 0.142 0.000 2.200 308 Y HA -0.125 4.425 4.550 -0.001 0.000 0.290 308 Y C 2.359 178.295 175.900 0.060 0.000 1.137 308 Y CA 1.368 59.605 58.100 0.230 0.000 1.163 308 Y CB -0.420 38.288 38.460 0.414 0.000 0.988 308 Y HN 0.302 nan 8.280 nan 0.000 0.518 309 K N 0.799 121.194 120.400 -0.007 0.000 2.063 309 K HA -0.230 4.090 4.320 -0.001 0.000 0.208 309 K C 1.681 178.102 176.600 -0.299 0.000 1.048 309 K CA 1.969 57.947 56.287 -0.515 0.000 0.928 309 K CB -0.132 32.188 32.500 -0.299 0.000 0.713 309 K HN 0.430 nan 8.250 nan 0.000 0.442 310 E N 0.073 120.198 120.200 -0.126 0.000 2.150 310 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 310 E C 1.793 178.329 176.600 -0.107 0.000 0.985 310 E CA 0.775 57.114 56.400 -0.102 0.000 0.814 310 E CB -0.040 29.630 29.700 -0.051 0.000 0.752 310 E HN 0.335 nan 8.360 nan 0.000 0.466 311 N N 0.994 119.656 118.700 -0.064 0.000 2.142 311 N HA -0.136 4.604 4.740 -0.001 0.000 0.186 311 N C 1.651 176.971 175.510 -0.316 0.000 1.023 311 N CA 0.719 53.740 53.050 -0.049 0.000 0.852 311 N CB -0.280 38.317 38.487 0.183 0.000 0.998 311 N HN 0.113 nan 8.380 nan 0.000 0.424 312 R N 1.018 121.141 120.500 -0.629 0.000 2.094 312 R HA -0.147 4.192 4.340 -0.001 0.000 0.239 312 R C 0.887 176.897 176.300 -0.484 0.000 1.137 312 R CA 1.841 57.335 56.100 -1.010 0.000 0.943 312 R CB -0.136 29.624 30.300 -0.901 0.000 0.850 312 R HN 0.159 nan 8.270 nan 0.000 0.433 313 D N 0.668 120.870 120.400 -0.330 0.000 2.097 313 D HA -0.186 4.453 4.640 -0.001 0.000 0.195 313 D C 1.890 178.125 176.300 -0.108 0.000 0.989 313 D CA 0.925 54.820 54.000 -0.175 0.000 0.827 313 D CB -0.387 40.323 40.800 -0.150 0.000 0.966 313 D HN 0.180 nan 8.370 nan 0.000 0.456 314 L N 0.484 121.629 121.223 -0.129 0.000 2.017 314 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 314 L C 2.136 178.932 176.870 -0.123 0.000 1.073 314 L CA 1.309 56.090 54.840 -0.099 0.000 0.745 314 L CB -0.713 41.303 42.059 -0.072 0.000 0.894 314 L HN 0.003 nan 8.230 nan 0.000 0.432 315 L N -1.587 119.536 121.223 -0.167 0.000 2.005 315 L HA -0.224 4.115 4.340 -0.001 0.000 0.207 315 L C 2.394 179.117 176.870 -0.246 0.000 1.072 315 L CA 1.914 56.618 54.840 -0.226 0.000 0.744 315 L CB -1.037 40.869 42.059 -0.255 0.000 0.895 315 L HN 0.446 nan 8.230 nan 0.000 0.433 316 Y N 0.320 120.437 120.300 -0.306 0.000 2.128 316 Y HA -0.270 4.280 4.550 -0.001 0.000 0.284 316 Y C 2.562 178.341 175.900 -0.201 0.000 1.154 316 Y CA 2.169 60.115 58.100 -0.255 0.000 1.149 316 Y CB -0.189 38.125 38.460 -0.243 0.000 0.976 316 Y HN 0.279 nan 8.280 nan 0.000 0.505 317 E N -0.089 120.039 120.200 -0.120 0.000 2.033 317 E HA -0.239 4.111 4.350 -0.001 0.000 0.199 317 E C 2.387 178.853 176.600 -0.224 0.000 1.011 317 E CA 1.504 57.810 56.400 -0.156 0.000 0.815 317 E CB -0.941 28.717 29.700 -0.070 0.000 0.755 317 E HN 0.629 nan 8.360 nan 0.000 0.451 318 G N 1.240 109.919 108.800 -0.201 0.000 2.433 318 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.216 318 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.216 318 G C 1.796 176.556 174.900 -0.234 0.000 1.186 318 G CA 0.828 45.815 45.100 -0.187 0.000 0.779 318 G HN 0.167 nan 8.290 nan 0.000 0.543 319 L N 0.438 121.452 121.223 -0.349 0.000 2.083 319 L HA -0.095 4.244 4.340 -0.001 0.000 0.209 319 L C 3.188 179.940 176.870 -0.197 0.000 1.083 319 L CA 1.560 56.199 54.840 -0.335 0.000 0.752 319 L CB -0.930 40.757 42.059 -0.619 0.000 0.899 319 L HN 0.192 nan 8.230 nan 0.000 0.433 320 T N -0.897 113.437 114.554 -0.367 0.000 2.708 320 T HA -0.219 4.131 4.350 -0.001 0.000 0.266 320 T C 2.021 176.570 174.700 -0.251 0.000 1.037 320 T CA 1.396 63.275 62.100 -0.368 0.000 1.146 320 T CB -0.206 68.296 68.868 -0.611 0.000 0.865 320 T HN 0.123 nan 8.240 nan 0.000 0.435 321 R N 1.262 121.625 120.500 -0.227 0.000 2.091 321 R HA 0.037 4.377 4.340 -0.001 0.000 0.238 321 R C 2.179 178.354 176.300 -0.208 0.000 1.136 321 R CA 1.406 57.401 56.100 -0.174 0.000 0.959 321 R CB -1.023 29.195 30.300 -0.136 0.000 0.856 321 R HN 0.468 nan 8.270 nan 0.000 0.437 322 I N -1.266 119.154 120.570 -0.249 0.000 2.361 322 I HA -0.088 4.081 4.170 -0.001 0.000 0.251 322 I C 1.340 176.941 176.117 -0.860 0.000 1.133 322 I CA 1.584 62.624 61.300 -0.433 0.000 1.413 322 I CB -0.136 37.683 38.000 -0.302 0.000 1.073 322 I HN 0.593 nan 8.210 nan 0.000 0.424 323 G N -1.095 107.329 108.800 -0.628 0.000 2.198 323 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.156 323 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.156 323 G C -0.052 174.682 174.900 -0.277 0.000 1.012 323 G CA -0.737 44.072 45.100 -0.485 0.000 0.692 323 G HN 0.168 nan 8.290 nan 0.000 0.492 324 Y N 0.618 120.774 120.300 -0.241 0.000 2.397 324 Y HA 0.506 5.055 4.550 -0.001 0.000 0.335 324 Y C 0.972 176.811 175.900 -0.100 0.000 1.213 324 Y CA 0.137 58.178 58.100 -0.097 0.000 1.391 324 Y CB 0.593 38.955 38.460 -0.164 0.000 1.293 324 Y HN 0.312 nan 8.280 nan 0.000 0.557 325 H N 2.248 121.334 119.070 0.026 0.000 2.640 325 H HA 0.427 4.983 4.556 -0.001 0.000 0.297 325 H C -1.385 173.982 175.328 0.066 0.000 1.073 325 H CA -1.012 55.041 56.048 0.008 0.000 1.305 325 H CB 0.028 29.764 29.762 -0.043 0.000 1.404 325 H HN 0.683 nan 8.280 nan 0.000 0.459 326 C N 6.407 125.499 119.300 -0.347 0.000 2.322 326 C HA 0.226 4.686 4.460 -0.001 0.000 0.324 326 C C -0.263 174.740 174.990 0.021 0.000 1.284 326 C CA -1.057 57.908 59.018 -0.088 0.000 1.606 326 C CB -0.824 26.901 27.740 -0.025 0.000 2.251 326 C HN 0.867 nan 8.230 nan 0.000 0.502 327 F N 3.976 124.005 119.950 0.132 0.000 2.471 327 F HA 0.254 4.780 4.527 -0.001 0.000 0.365 327 F C 0.718 176.595 175.800 0.128 0.000 1.095 327 F CA -0.307 57.817 58.000 0.206 0.000 1.174 327 F CB 0.271 39.420 39.000 0.247 0.000 1.105 327 F HN 0.596 nan 8.300 nan 0.000 0.535 328 K N 8.963 129.071 120.400 -0.487 0.000 2.402 328 K HA 0.197 4.516 4.320 -0.001 0.000 0.285 328 K C -2.466 173.578 176.600 -0.927 0.000 1.054 328 K CA -1.577 54.300 56.287 -0.683 0.000 1.001 328 K CB 0.262 32.302 32.500 -0.766 0.000 0.946 328 K HN 0.381 nan 8.250 nan 0.000 0.473 329 P HA 0.147 nan 4.420 nan 0.000 0.284 329 P C -0.834 176.375 177.300 -0.151 0.000 1.253 329 P CA -0.330 62.554 63.100 -0.361 0.000 0.800 329 P CB 1.165 32.844 31.700 -0.035 0.000 0.961 330 D N 0.711 121.052 120.400 -0.098 0.000 2.350 330 D HA 0.207 4.846 4.640 -0.001 0.000 0.213 330 D C 1.075 177.353 176.300 -0.037 0.000 1.031 330 D CA 0.725 54.724 54.000 -0.002 0.000 0.861 330 D CB 0.611 41.401 40.800 -0.017 0.000 0.926 330 D HN 0.598 nan 8.370 nan 0.000 0.520 331 G N -0.821 107.927 108.800 -0.086 0.000 2.550 331 G HA2 0.544 4.504 3.960 -0.001 0.000 0.293 331 G HA3 0.544 4.504 3.960 -0.001 0.000 0.293 331 G C -0.775 173.956 174.900 -0.282 0.000 1.402 331 G CA 0.102 45.019 45.100 -0.306 0.000 0.784 331 G HN 0.273 nan 8.290 nan 0.000 0.482 332 A N -1.399 121.152 122.820 -0.450 0.000 6.366 332 A HA 0.245 4.565 4.320 -0.001 0.000 0.248 332 A C 0.222 177.402 177.584 -0.675 0.000 2.181 332 A CA 1.620 53.182 52.037 -0.791 0.000 0.702 332 A CB -1.427 16.892 19.000 -1.135 0.000 1.003 332 A HN 2.385 nan 8.150 nan 0.000 0.367 333 F N -3.173 116.151 119.950 -1.044 0.000 2.790 333 F HA 0.731 5.257 4.527 -0.001 0.000 0.371 333 F C -0.327 174.425 175.800 -1.745 0.000 1.293 333 F CA -0.922 56.179 58.000 -1.499 0.000 1.205 333 F CB -0.660 37.531 39.000 -1.349 0.000 1.047 333 F HN 0.525 nan 8.300 nan 0.000 0.510 337 V N 4.972 124.961 119.914 0.125 0.000 2.735 337 V HA 0.471 4.591 4.120 -0.001 0.000 0.310 337 V C -0.239 175.741 176.094 -0.190 0.000 1.061 337 V CA -1.222 61.105 62.300 0.045 0.000 0.913 337 V CB 2.166 33.938 31.823 -0.086 0.000 1.005 337 V HN 0.610 nan 8.190 nan 0.000 0.428 338 K N 2.422 122.495 120.400 -0.545 0.000 2.298 338 K HA 0.634 4.953 4.320 -0.001 0.000 0.280 338 K C 0.256 176.468 176.600 -0.647 0.000 1.032 338 K CA -0.204 55.465 56.287 -1.031 0.000 0.958 338 K CB 1.121 32.937 32.500 -1.140 0.000 0.978 338 K HN 0.927 nan 8.250 nan 0.000 0.472 339 A N 4.023 126.409 122.820 -0.723 0.000 2.406 339 A HA 0.120 4.440 4.320 -0.001 0.000 0.243 339 A C 1.021 177.992 177.584 -1.021 0.000 1.082 339 A CA -0.155 51.250 52.037 -1.053 0.000 0.786 339 A CB 0.142 18.738 19.000 -0.673 0.000 1.029 339 A HN 0.916 nan 8.150 nan 0.000 0.495 340 L N -0.134 120.206 121.223 -1.473 0.000 2.478 340 L HA 0.064 4.404 4.340 -0.001 0.000 0.223 340 L C 0.872 177.275 176.870 -0.778 0.000 1.140 340 L CA 0.768 54.969 54.840 -1.065 0.000 0.842 340 L CB -0.625 40.655 42.059 -1.298 0.000 0.953 340 L HN 0.914 nan 8.230 nan 0.000 0.452 341 E N -2.323 117.508 120.200 -0.616 0.000 2.416 341 E HA 0.205 4.555 4.350 -0.001 0.000 0.273 341 E C -0.564 175.926 176.600 -0.183 0.000 0.935 341 E CA -0.815 55.447 56.400 -0.230 0.000 0.784 341 E CB 1.073 30.791 29.700 0.030 0.000 1.301 341 E HN -0.214 nan 8.360 nan 0.000 0.454 342 D N 0.380 120.726 120.400 -0.090 0.000 2.123 342 D HA -0.144 4.496 4.640 -0.001 0.000 0.196 342 D C 0.035 176.329 176.300 -0.009 0.000 0.992 342 D CA 1.415 55.383 54.000 -0.055 0.000 0.833 342 D CB -0.133 40.657 40.800 -0.017 0.000 0.954 342 D HN 0.450 nan 8.370 nan 0.000 0.455 343 D N 0.182 120.599 120.400 0.028 0.000 2.383 343 D HA 0.077 4.717 4.640 -0.001 0.000 0.245 343 D C 0.669 177.031 176.300 0.104 0.000 1.263 343 D CA 0.062 54.103 54.000 0.067 0.000 0.936 343 D CB 0.634 41.480 40.800 0.077 0.000 1.053 343 D HN -0.199 nan 8.370 nan 0.000 0.507 344 S N 3.305 119.066 115.700 0.103 0.000 2.382 344 S HA -0.136 4.334 4.470 -0.001 0.000 0.228 344 S C 1.672 176.391 174.600 0.197 0.000 1.027 344 S CA 0.496 58.795 58.200 0.165 0.000 0.991 344 S CB -0.013 63.272 63.200 0.142 0.000 0.823 344 S HN 0.577 nan 8.310 nan 0.000 0.469 345 N N 2.048 120.829 118.700 0.135 0.000 2.120 345 N HA -0.055 4.684 4.740 -0.001 0.000 0.188 345 N C 1.894 177.464 175.510 0.100 0.000 1.024 345 N CA 1.314 54.425 53.050 0.101 0.000 0.852 345 N CB -0.458 38.071 38.487 0.070 0.000 1.003 345 N HN 0.443 nan 8.380 nan 0.000 0.424 346 A N 0.913 123.809 122.820 0.126 0.000 1.898 346 A HA -0.111 4.208 4.320 -0.001 0.000 0.216 346 A C 2.051 179.759 177.584 0.207 0.000 1.181 346 A CA 0.791 52.911 52.037 0.138 0.000 0.620 346 A CB -0.871 18.216 19.000 0.145 0.000 0.819 346 A HN 0.273 nan 8.150 nan 0.000 0.442 347 F N 0.655 120.670 119.950 0.109 0.000 2.134 347 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 347 F C 2.349 178.223 175.800 0.124 0.000 1.097 347 F CA 1.453 59.533 58.000 0.133 0.000 1.264 347 F CB -0.721 38.278 39.000 -0.002 0.000 1.001 347 F HN 0.301 nan 8.300 nan 0.000 0.479 348 C N 0.738 120.011 119.300 -0.045 0.000 2.425 348 C HA -0.130 4.330 4.460 -0.001 0.000 0.277 348 C C 2.714 177.632 174.990 -0.119 0.000 1.280 348 C CA 0.966 59.907 59.018 -0.129 0.000 1.744 348 C CB -1.000 26.749 27.740 0.014 0.000 1.989 348 C HN 0.465 nan 8.230 nan 0.000 0.491 349 E N 1.134 121.299 120.200 -0.058 0.000 2.077 349 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 349 E C 2.215 178.780 176.600 -0.058 0.000 0.989 349 E CA 0.961 57.323 56.400 -0.064 0.000 0.800 349 E CB -0.418 29.262 29.700 -0.034 0.000 0.746 349 E HN 0.560 nan 8.360 nan 0.000 0.452 350 K N 0.612 120.993 120.400 -0.031 0.000 2.097 350 K HA -0.034 4.286 4.320 -0.001 0.000 0.206 350 K C 2.066 178.630 176.600 -0.060 0.000 1.049 350 K CA 1.000 57.280 56.287 -0.011 0.000 0.933 350 K CB -0.302 32.260 32.500 0.104 0.000 0.717 350 K HN 0.076 nan 8.250 nan 0.000 0.442 351 A N 1.345 124.046 122.820 -0.198 0.000 1.933 351 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 351 A C 2.126 179.662 177.584 -0.079 0.000 1.175 351 A CA 1.750 53.664 52.037 -0.204 0.000 0.628 351 A CB -0.337 18.436 19.000 -0.378 0.000 0.814 351 A HN 0.246 nan 8.150 nan 0.000 0.444 352 K N -0.102 120.260 120.400 -0.062 0.000 2.209 352 K HA -0.136 4.184 4.320 -0.001 0.000 0.204 352 K C 1.730 178.352 176.600 0.038 0.000 1.048 352 K CA 1.316 57.604 56.287 0.001 0.000 0.940 352 K CB -0.126 32.330 32.500 -0.073 0.000 0.729 352 K HN 0.655 nan 8.250 nan 0.000 0.451 353 E N 0.211 120.417 120.200 0.010 0.000 2.209 353 E HA -0.165 4.184 4.350 -0.001 0.000 0.196 353 E C 0.609 177.232 176.600 0.038 0.000 0.993 353 E CA 0.800 57.215 56.400 0.024 0.000 0.819 353 E CB 0.153 29.858 29.700 0.008 0.000 0.745 353 E HN 0.276 nan 8.360 nan 0.000 0.477 354 E N 0.450 120.674 120.200 0.040 0.000 2.496 354 E HA 0.026 4.375 4.350 -0.001 0.000 0.200 354 E C -0.504 176.161 176.600 0.108 0.000 1.016 354 E CA -0.037 56.401 56.400 0.064 0.000 0.962 354 E CB 0.330 30.059 29.700 0.047 0.000 1.071 354 E HN 0.115 nan 8.360 nan 0.000 0.457 355 D N 0.246 120.698 120.400 0.086 0.000 2.945 355 D HA -0.140 4.500 4.640 -0.001 0.000 0.225 355 D C -0.451 175.928 176.300 0.132 0.000 1.158 355 D CA 0.485 54.527 54.000 0.070 0.000 0.805 355 D CB -1.259 39.509 40.800 -0.054 0.000 1.098 355 D HN 0.048 nan 8.370 nan 0.000 0.426 356 V N 1.535 121.525 119.914 0.126 0.000 2.350 356 V HA 0.296 4.416 4.120 -0.001 0.000 0.276 356 V C 0.759 176.937 176.094 0.139 0.000 1.028 356 V CA -0.521 61.853 62.300 0.123 0.000 0.860 356 V CB 1.610 33.332 31.823 -0.168 0.000 0.990 356 V HN 0.050 nan 8.190 nan 0.000 0.453 357 L N 7.626 128.984 121.223 0.226 0.000 2.264 357 L HA 0.648 4.988 4.340 -0.001 0.000 0.287 357 L C -0.245 176.816 176.870 0.317 0.000 1.039 357 L CA -0.206 54.767 54.840 0.221 0.000 0.829 357 L CB 0.568 42.748 42.059 0.201 0.000 1.211 357 L HN 0.610 nan 8.230 nan 0.000 0.427 358 I N 0.395 121.102 120.570 0.228 0.000 2.785 358 I HA 0.662 4.831 4.170 -0.001 0.000 0.302 358 I C -0.629 175.599 176.117 0.185 0.000 1.069 358 I CA -1.123 60.320 61.300 0.239 0.000 1.045 358 I CB 2.394 40.517 38.000 0.205 0.000 1.236 358 I HN 0.050 nan 8.210 nan 0.000 0.429 359 V N 4.083 124.121 119.914 0.206 0.000 2.350 359 V HA 0.538 4.658 4.120 -0.001 0.000 0.276 359 V C 0.890 177.111 176.094 0.211 0.000 1.028 359 V CA -0.520 61.911 62.300 0.218 0.000 0.860 359 V CB 1.128 33.125 31.823 0.290 0.000 0.990 359 V HN 0.926 nan 8.190 nan 0.000 0.453 360 A N 4.099 127.036 122.820 0.195 0.000 2.546 360 A HA 0.489 4.809 4.320 -0.001 0.000 0.243 360 A C 1.368 179.111 177.584 0.266 0.000 1.063 360 A CA 0.461 52.613 52.037 0.192 0.000 0.757 360 A CB 0.382 19.475 19.000 0.155 0.000 0.991 360 A HN 1.367 nan 8.150 nan 0.000 0.503 361 A N 2.086 125.051 122.820 0.241 0.000 2.238 361 A HA 0.123 4.443 4.320 -0.001 0.000 0.208 361 A C 1.161 178.969 177.584 0.373 0.000 1.177 361 A CA 1.115 53.376 52.037 0.372 0.000 0.804 361 A CB -0.509 18.638 19.000 0.244 0.000 0.823 361 A HN 0.832 nan 8.150 nan 0.000 0.482 362 D N 0.524 121.069 120.400 0.242 0.000 2.104 362 D HA -0.111 4.529 4.640 -0.001 0.000 0.194 362 D C 2.015 178.368 176.300 0.089 0.000 0.994 362 D CA 1.704 55.799 54.000 0.158 0.000 0.830 362 D CB -0.416 40.449 40.800 0.108 0.000 0.959 362 D HN 0.407 nan 8.370 nan 0.000 0.452 363 G N -0.484 108.328 108.800 0.020 0.000 2.470 363 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.220 363 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.220 363 G C 0.851 175.506 174.900 -0.410 0.000 1.121 363 G CA 0.128 45.110 45.100 -0.196 0.000 0.766 363 G HN 0.228 nan 8.290 nan 0.000 0.553 364 F N 0.589 120.403 119.950 -0.227 0.000 2.773 364 F HA 0.337 4.863 4.527 -0.001 0.000 0.304 364 F C 1.926 177.494 175.800 -0.387 0.000 1.129 364 F CA 0.262 58.000 58.000 -0.437 0.000 1.378 364 F CB 0.252 39.136 39.000 -0.192 0.000 1.095 364 F HN 0.206 nan 8.300 nan 0.000 0.565 365 G N -0.084 108.724 108.800 0.014 0.000 2.137 365 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.237 365 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.237 365 G C -0.134 174.896 174.900 0.217 0.000 1.002 365 G CA -0.044 45.176 45.100 0.200 0.000 0.702 365 G HN 0.424 nan 8.290 nan 0.000 0.515 366 C N 1.449 120.896 119.300 0.245 0.000 3.418 366 C HA 0.580 5.040 4.460 -0.001 0.000 0.238 366 C C -2.151 173.030 174.990 0.318 0.000 1.205 366 C CA -1.938 57.251 59.018 0.283 0.000 1.376 366 C CB 0.173 28.126 27.740 0.354 0.000 1.826 366 C HN 0.304 nan 8.230 nan 0.000 0.513 367 P HA 0.294 nan 4.420 nan 0.000 0.267 367 P C 0.888 178.356 177.300 0.280 0.000 1.200 367 P CA 1.921 65.153 63.100 0.218 0.000 0.772 367 P CB 0.503 32.294 31.700 0.151 0.000 0.855 368 G N -0.474 108.431 108.800 0.176 0.000 2.176 368 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.253 368 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.253 368 G C -0.618 174.194 174.900 -0.147 0.000 0.979 368 G CA -0.540 44.581 45.100 0.035 0.000 0.641 368 G HN 0.394 nan 8.290 nan 0.000 0.530 369 W N -0.785 120.454 121.300 -0.102 0.000 2.902 369 W HA 0.725 5.385 4.660 -0.001 0.000 0.346 369 W C 0.167 176.488 176.519 -0.331 0.000 1.139 369 W CA -0.470 56.689 57.345 -0.310 0.000 1.139 369 W CB 1.784 30.915 29.460 -0.547 0.000 1.439 369 W HN 0.619 nan 8.180 nan 0.000 0.558 370 V N -0.420 119.374 119.914 -0.200 0.000 2.962 370 V HA 0.688 4.808 4.120 -0.001 0.000 0.313 370 V C -0.842 175.112 176.094 -0.233 0.000 1.099 370 V CA -1.634 60.608 62.300 -0.097 0.000 0.971 370 V CB 1.857 33.755 31.823 0.127 0.000 1.028 370 V HN 0.630 nan 8.190 nan 0.000 0.430 371 R N 2.444 122.903 120.500 -0.068 0.000 2.294 371 R HA 0.734 5.073 4.340 -0.001 0.000 0.319 371 R C -1.291 175.087 176.300 0.130 0.000 0.984 371 R CA -0.718 55.389 56.100 0.012 0.000 0.861 371 R CB 1.313 31.527 30.300 -0.143 0.000 1.104 371 R HN 0.895 nan 8.270 nan 0.000 0.451 372 I N 3.506 124.178 120.570 0.172 0.000 2.437 372 I HA 0.168 4.338 4.170 -0.001 0.000 0.279 372 I C -0.306 176.009 176.117 0.330 0.000 1.028 372 I CA -0.572 60.847 61.300 0.198 0.000 1.142 372 I CB 1.903 39.878 38.000 -0.042 0.000 1.266 372 I HN 0.520 nan 8.210 nan 0.000 0.461 373 S N 4.633 120.590 115.700 0.428 0.000 2.533 373 S HA 0.078 4.548 4.470 -0.001 0.000 0.282 373 S C 0.231 175.057 174.600 0.377 0.000 1.304 373 S CA -0.218 58.209 58.200 0.377 0.000 1.063 373 S CB 0.132 63.575 63.200 0.406 0.000 0.881 373 S HN 0.616 nan 8.310 nan 0.000 0.493 374 Y N -1.031 119.403 120.300 0.223 0.000 2.681 374 Y HA 0.387 4.937 4.550 -0.001 0.000 0.267 374 Y C 0.564 176.547 175.900 0.139 0.000 1.166 374 Y CA -1.485 56.745 58.100 0.217 0.000 1.209 374 Y CB -1.230 37.326 38.460 0.160 0.000 1.161 374 Y HN 0.635 nan 8.280 nan 0.000 0.534 375 C N 1.427 120.668 119.300 -0.098 0.000 2.615 375 C HA 0.756 5.216 4.460 -0.001 0.000 0.503 375 C C 0.578 175.553 174.990 -0.024 0.000 1.039 375 C CA -0.939 57.962 59.018 -0.196 0.000 1.226 375 C CB -2.227 24.880 27.740 -1.056 0.000 1.447 375 C HN 0.442 nan 8.230 nan 0.000 0.572 376 V N -2.133 117.842 119.914 0.102 0.000 3.103 376 V HA 0.611 4.730 4.120 -0.001 0.000 0.311 376 V C -0.784 175.362 176.094 0.087 0.000 1.322 376 V CA -0.503 61.851 62.300 0.089 0.000 1.063 376 V CB 1.322 33.220 31.823 0.124 0.000 1.090 376 V HN 0.427 nan 8.190 nan 0.000 0.462 377 D N 0.143 120.584 120.400 0.068 0.000 2.389 377 D HA 0.196 4.835 4.640 -0.001 0.000 0.247 377 D C 1.010 177.366 176.300 0.093 0.000 1.128 377 D CA 0.075 54.114 54.000 0.064 0.000 0.884 377 D CB 1.722 42.557 40.800 0.059 0.000 1.194 377 D HN 0.718 nan 8.370 nan 0.000 0.441 378 R N 2.532 123.074 120.500 0.070 0.000 2.091 378 R HA -0.110 4.230 4.340 -0.001 0.000 0.238 378 R C 0.542 176.872 176.300 0.051 0.000 1.136 378 R CA 0.902 57.039 56.100 0.061 0.000 0.959 378 R CB 0.201 30.517 30.300 0.026 0.000 0.856 378 R HN 0.537 nan 8.270 nan 0.000 0.437 382 K N 1.122 121.528 120.400 0.010 0.000 2.057 382 K HA -0.093 4.227 4.320 -0.001 0.000 0.207 382 K C 1.619 178.144 176.600 -0.125 0.000 1.049 382 K CA 1.896 58.117 56.287 -0.109 0.000 0.931 382 K CB -0.206 32.152 32.500 -0.236 0.000 0.714 382 K HN 0.480 nan 8.250 nan 0.000 0.440 383 H N 0.538 119.645 119.070 0.062 0.000 2.495 383 H HA -0.019 4.537 4.556 -0.000 0.000 0.287 383 H C 1.389 176.570 175.328 -0.245 0.000 1.033 383 H CA 0.498 56.569 56.048 0.037 0.000 1.307 383 H CB 0.146 30.025 29.762 0.195 0.000 1.401 383 H HN 0.151 nan 8.280 nan 0.000 0.555 387 A N -0.290 122.515 122.820 -0.025 0.000 1.902 387 A HA -0.103 4.217 4.320 -0.001 0.000 0.217 387 A C 1.928 179.514 177.584 0.003 0.000 1.181 387 A CA 1.741 53.747 52.037 -0.052 0.000 0.623 387 A CB -1.133 17.753 19.000 -0.190 0.000 0.818 387 A HN 0.143 nan 8.150 nan 0.000 0.443 388 F N -0.096 119.890 119.950 0.060 0.000 2.134 388 F HA -0.121 4.405 4.527 -0.000 0.000 0.299 388 F C 2.387 178.371 175.800 0.307 0.000 1.097 388 F CA 1.722 59.817 58.000 0.158 0.000 1.264 388 F CB -0.388 38.631 39.000 0.031 0.000 1.001 388 F HN 0.405 nan 8.300 nan 0.000 0.479 389 E N 0.372 120.797 120.200 0.374 0.000 2.106 389 E HA -0.248 4.102 4.350 -0.001 0.000 0.192 389 E C 2.276 179.038 176.600 0.270 0.000 0.984 389 E CA 1.124 57.689 56.400 0.275 0.000 0.806 389 E CB -0.074 29.716 29.700 0.150 0.000 0.750 389 E HN 0.324 nan 8.360 nan 0.000 0.458 390 K N 0.446 120.970 120.400 0.206 0.000 2.097 390 K HA -0.120 4.200 4.320 -0.001 0.000 0.205 390 K C 2.076 178.791 176.600 0.193 0.000 1.050 390 K CA 1.220 57.602 56.287 0.160 0.000 0.938 390 K CB -0.070 32.493 32.500 0.105 0.000 0.718 390 K HN 0.148 nan 8.250 nan 0.000 0.442 391 I N 0.162 120.886 120.570 0.256 0.000 2.286 391 I HA -0.274 3.896 4.170 -0.001 0.000 0.248 391 I C 2.127 178.515 176.117 0.451 0.000 1.115 391 I CA 1.092 62.588 61.300 0.326 0.000 1.392 391 I CB -0.275 37.937 38.000 0.353 0.000 1.065 391 I HN 0.225 nan 8.210 nan 0.000 0.418 392 Y N 1.863 122.346 120.300 0.304 0.000 2.181 392 Y HA -0.279 4.271 4.550 -0.001 0.000 0.288 392 Y C 2.436 178.408 175.900 0.120 0.000 1.146 392 Y CA 1.703 59.878 58.100 0.125 0.000 1.164 392 Y CB -0.084 38.330 38.460 -0.078 0.000 0.982 392 Y HN -0.063 nan 8.280 nan 0.000 0.515 393 K N 0.450 120.971 120.400 0.202 0.000 2.103 393 K HA -0.186 4.134 4.320 -0.001 0.000 0.207 393 K C 1.941 178.545 176.600 0.008 0.000 1.048 393 K CA 1.753 58.092 56.287 0.087 0.000 0.930 393 K CB -0.134 32.424 32.500 0.097 0.000 0.716 393 K HN 0.249 nan 8.250 nan 0.000 0.444 394 K N -0.757 119.653 120.400 0.015 0.000 2.074 394 K HA -0.206 4.113 4.320 -0.001 0.000 0.209 394 K C 1.912 178.353 176.600 -0.265 0.000 1.048 394 K CA 1.895 58.105 56.287 -0.127 0.000 0.926 394 K CB -0.232 32.159 32.500 -0.181 0.000 0.713 394 K HN 0.230 nan 8.250 nan 0.000 0.444 395 Y N 0.211 120.452 120.300 -0.098 0.000 2.397 395 Y HA 0.061 4.610 4.550 -0.000 0.000 0.292 395 Y C 0.573 176.346 175.900 -0.213 0.000 1.115 395 Y CA 0.264 58.272 58.100 -0.153 0.000 1.208 395 Y CB 0.349 38.689 38.460 -0.201 0.000 1.046 395 Y HN -0.031 nan 8.280 nan 0.000 0.552 396 N N 1.503 120.118 118.700 -0.141 0.000 2.898 396 N HA 0.192 4.932 4.740 -0.001 0.000 0.245 396 N C -0.812 174.654 175.510 -0.074 0.000 1.185 396 N CA -0.166 52.782 53.050 -0.170 0.000 0.879 396 N CB 0.945 39.206 38.487 -0.376 0.000 1.157 396 N HN 0.207 nan 8.380 nan 0.000 0.503 397 K N 0.000 120.369 120.400 -0.051 0.000 2.780 397 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 397 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 397 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 397 K HN 0.000 nan 8.250 nan 0.000 0.543