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 1t8w_1_D DATA FIRST_RESID 8 DATA SEQUENCE LTPAQALDKL DALYEQSVVA LRNAIGNYIT SGELPDENAR KQGLFVYPSL DATA SEQUENCE TVTWDGSTTN PPKTRAFGRF THAGSYTTTI TRPTLFRSYL NEQLTLLYQD DATA SEQUENCE YGAHISVQPS QHEIPYPYVI DGSELTLDRS XSAGLTRYFP TTELXXXXXX DATA SEQUENCE XXXXXXXXXX FSPLSHFDAR RVDFSLARLR HYTGTPVEHF QPFVLFTNYT DATA SEQUENCE RYVDEFVRWG CSQILDPDSP YIALSCAGGN WITAETEAPE EAISDLAWKK DATA SEQUENCE HQXPAWHLIT ADGQGITLVN IGVGPSNAKT ICDHLAVLRP DVWLXIGHCG DATA SEQUENCE GLRESQAIGD YVLAHAYLRD DHVLDAVLPP DIPIPSIAEV QRALYDATKL DATA SEQUENCE VSGRPGEEVK QRLRTGTVVT TDDRNWELRY SASALRFNLS RAVAIDXESA DATA SEQUENCE TIAAQGYRFR VPYGTLLCVS DKPLHGEIKL PGQANRFYEG AISEHLQIGI DATA SEQUENCE RAIDLLRAEG DRLHSRKLRT FNEPPFR 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.833 176.870 -0.062 0.000 1.165 8 L CA 0.000 54.848 54.840 0.013 0.000 0.813 8 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 9 T N 0.916 115.376 114.554 -0.156 0.000 2.923 9 T HA 0.713 5.063 4.350 -0.000 0.000 0.281 9 T C -2.300 172.167 174.700 -0.388 0.000 0.995 9 T CA -1.613 60.209 62.100 -0.463 0.000 0.985 9 T CB 1.914 70.590 68.868 -0.319 0.000 1.114 9 T HN 0.444 nan 8.240 nan 0.000 0.548 10 P HA -0.094 nan 4.420 nan 0.000 0.205 10 P C 1.770 178.984 177.300 -0.144 0.000 1.164 10 P CA 2.153 65.096 63.100 -0.260 0.000 0.938 10 P CB -0.541 31.021 31.700 -0.229 0.000 0.777 11 A N -0.793 121.960 122.820 -0.113 0.000 1.971 11 A HA -0.357 3.963 4.320 -0.000 0.000 0.222 11 A C 2.253 179.809 177.584 -0.047 0.000 1.182 11 A CA 2.255 54.256 52.037 -0.060 0.000 0.649 11 A CB -1.563 17.412 19.000 -0.041 0.000 0.818 11 A HN 0.303 nan 8.150 nan 0.000 0.458 12 Q N -1.103 118.659 119.800 -0.064 0.000 2.016 12 Q HA -0.048 4.292 4.340 -0.000 0.000 0.200 12 Q C 2.555 178.538 176.000 -0.028 0.000 0.978 12 Q CA 1.323 57.103 55.803 -0.038 0.000 0.833 12 Q CB -0.390 28.322 28.738 -0.042 0.000 0.895 12 Q HN 0.698 nan 8.270 nan 0.000 0.427 13 A N 1.054 123.844 122.820 -0.049 0.000 1.883 13 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 13 A C 2.102 179.686 177.584 -0.000 0.000 1.186 13 A CA 1.273 53.294 52.037 -0.026 0.000 0.624 13 A CB -0.871 18.105 19.000 -0.041 0.000 0.822 13 A HN 0.301 nan 8.150 nan 0.000 0.444 14 L N -0.465 120.753 121.223 -0.009 0.000 1.990 14 L HA -0.247 4.093 4.340 -0.000 0.000 0.213 14 L C 2.235 179.122 176.870 0.029 0.000 1.072 14 L CA 1.774 56.621 54.840 0.011 0.000 0.755 14 L CB -0.790 41.268 42.059 -0.002 0.000 0.889 14 L HN 0.362 nan 8.230 nan 0.000 0.432 15 D N -0.152 120.260 120.400 0.020 0.000 2.144 15 D HA -0.203 4.437 4.640 -0.000 0.000 0.199 15 D C 2.110 178.437 176.300 0.044 0.000 0.984 15 D CA 1.195 55.214 54.000 0.032 0.000 0.834 15 D CB -0.059 40.754 40.800 0.021 0.000 0.955 15 D HN 0.270 nan 8.370 nan 0.000 0.465 16 K N 0.438 120.861 120.400 0.039 0.000 2.148 16 K HA -0.035 4.284 4.320 -0.000 0.000 0.204 16 K C 2.245 178.889 176.600 0.073 0.000 1.050 16 K CA 0.350 56.667 56.287 0.049 0.000 0.942 16 K CB 0.028 32.551 32.500 0.037 0.000 0.724 16 K HN 0.072 nan 8.250 nan 0.000 0.446 17 L N 0.836 122.104 121.223 0.075 0.000 2.027 17 L HA -0.201 4.139 4.340 -0.000 0.000 0.206 17 L C 2.130 179.088 176.870 0.147 0.000 1.074 17 L CA 1.207 56.109 54.840 0.104 0.000 0.745 17 L CB -0.478 41.629 42.059 0.080 0.000 0.898 17 L HN 0.236 nan 8.230 nan 0.000 0.433 18 D N 0.206 120.680 120.400 0.123 0.000 2.103 18 D HA -0.238 4.402 4.640 -0.000 0.000 0.190 18 D C 2.128 178.526 176.300 0.164 0.000 0.997 18 D CA 1.785 55.877 54.000 0.153 0.000 0.833 18 D CB -0.039 40.822 40.800 0.103 0.000 0.961 18 D HN 0.340 nan 8.370 nan 0.000 0.447 19 A N 1.124 124.012 122.820 0.112 0.000 1.849 19 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 19 A C 2.542 180.189 177.584 0.105 0.000 1.202 19 A CA 1.373 53.464 52.037 0.091 0.000 0.629 19 A CB -1.114 17.926 19.000 0.066 0.000 0.834 19 A HN 0.249 nan 8.150 nan 0.000 0.447 20 L N -2.166 119.129 121.223 0.119 0.000 2.081 20 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 20 L C 2.611 179.582 176.870 0.169 0.000 1.080 20 L CA 1.991 56.908 54.840 0.128 0.000 0.754 20 L CB -0.542 41.597 42.059 0.133 0.000 0.893 20 L HN 0.642 nan 8.230 nan 0.000 0.433 21 Y N 1.033 121.381 120.300 0.080 0.000 2.092 21 Y HA -0.253 4.297 4.550 -0.000 0.000 0.282 21 Y C 2.655 178.593 175.900 0.062 0.000 1.126 21 Y CA 1.649 59.800 58.100 0.086 0.000 1.111 21 Y CB -0.275 38.250 38.460 0.109 0.000 0.987 21 Y HN 0.150 nan 8.280 nan 0.000 0.489 22 E N 0.370 120.563 120.200 -0.011 0.000 2.114 22 E HA -0.345 4.005 4.350 -0.000 0.000 0.199 22 E C 2.156 178.698 176.600 -0.097 0.000 1.008 22 E CA 1.748 58.086 56.400 -0.103 0.000 0.810 22 E CB -0.683 29.025 29.700 0.013 0.000 0.739 22 E HN 0.677 nan 8.360 nan 0.000 0.456 23 Q N 0.565 120.352 119.800 -0.023 0.000 2.045 23 Q HA -0.151 4.189 4.340 -0.000 0.000 0.206 23 Q C 2.321 178.318 176.000 -0.004 0.000 0.991 23 Q CA 2.035 57.838 55.803 0.000 0.000 0.851 23 Q CB 0.028 28.785 28.738 0.031 0.000 0.911 23 Q HN 0.123 nan 8.270 nan 0.000 0.418 24 S N -0.306 115.385 115.700 -0.015 0.000 2.383 24 S HA -0.131 4.339 4.470 -0.000 0.000 0.227 24 S C 1.832 176.407 174.600 -0.041 0.000 1.026 24 S CA 1.079 59.292 58.200 0.022 0.000 0.981 24 S CB -0.279 62.936 63.200 0.026 0.000 0.818 24 S HN 0.453 nan 8.310 nan 0.000 0.472 25 V N 1.640 121.422 119.914 -0.220 0.000 2.307 25 V HA -0.100 4.020 4.120 -0.000 0.000 0.245 25 V C 2.026 178.046 176.094 -0.125 0.000 1.045 25 V CA 1.727 63.882 62.300 -0.241 0.000 1.024 25 V CB -0.540 31.029 31.823 -0.422 0.000 0.651 25 V HN 0.357 nan 8.190 nan 0.000 0.449 26 V N 0.975 120.833 119.914 -0.095 0.000 2.332 26 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 26 V C 2.963 179.063 176.094 0.010 0.000 1.055 26 V CA 2.261 64.537 62.300 -0.040 0.000 1.038 26 V CB -1.402 30.406 31.823 -0.024 0.000 0.651 26 V HN 0.692 nan 8.190 nan 0.000 0.450 27 A N -0.739 122.117 122.820 0.059 0.000 1.902 27 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 27 A C 2.282 180.007 177.584 0.235 0.000 1.181 27 A CA 1.861 54.001 52.037 0.173 0.000 0.623 27 A CB -0.481 18.659 19.000 0.234 0.000 0.818 27 A HN 0.474 nan 8.150 nan 0.000 0.443 28 L N -1.154 120.104 121.223 0.059 0.000 2.109 28 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 28 L C 2.813 179.559 176.870 -0.207 0.000 1.086 28 L CA 1.158 55.796 54.840 -0.337 0.000 0.760 28 L CB -0.338 41.451 42.059 -0.450 0.000 0.910 28 L HN 0.405 nan 8.230 nan 0.000 0.437 29 R N -0.288 120.142 120.500 -0.116 0.000 2.073 29 R HA -0.221 4.119 4.340 -0.000 0.000 0.234 29 R C 1.992 178.257 176.300 -0.059 0.000 1.134 29 R CA 1.923 57.964 56.100 -0.098 0.000 0.952 29 R CB -0.377 29.882 30.300 -0.068 0.000 0.850 29 R HN 0.388 nan 8.270 nan 0.000 0.433 30 N N 0.337 119.036 118.700 -0.002 0.000 2.025 30 N HA -0.187 4.553 4.740 -0.000 0.000 0.194 30 N C 1.676 177.231 175.510 0.076 0.000 1.044 30 N CA 1.898 54.972 53.050 0.039 0.000 0.851 30 N CB -0.219 38.310 38.487 0.071 0.000 1.036 30 N HN 0.247 nan 8.380 nan 0.000 0.422 31 A N 0.547 123.456 122.820 0.149 0.000 1.917 31 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 31 A C 2.265 179.980 177.584 0.219 0.000 1.182 31 A CA 1.366 53.576 52.037 0.288 0.000 0.633 31 A CB -0.900 18.420 19.000 0.533 0.000 0.819 31 A HN 0.395 nan 8.150 nan 0.000 0.448 32 I N -0.564 119.950 120.570 -0.093 0.000 2.226 32 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 32 I C 2.722 178.773 176.117 -0.110 0.000 1.100 32 I CA 1.117 62.192 61.300 -0.375 0.000 1.374 32 I CB -0.741 36.964 38.000 -0.492 0.000 1.057 32 I HN 0.418 nan 8.210 nan 0.000 0.413 33 G N 1.174 109.942 108.800 -0.054 0.000 2.446 33 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 33 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 33 G C 1.412 176.321 174.900 0.016 0.000 1.168 33 G CA 0.770 45.857 45.100 -0.023 0.000 0.771 33 G HN 0.320 nan 8.290 nan 0.000 0.551 34 N N -0.145 118.593 118.700 0.064 0.000 2.120 34 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 34 N C 1.861 177.426 175.510 0.092 0.000 1.024 34 N CA 1.187 54.283 53.050 0.076 0.000 0.852 34 N CB -0.564 37.988 38.487 0.108 0.000 1.003 34 N HN 0.478 nan 8.380 nan 0.000 0.424 35 Y N 1.603 121.947 120.300 0.074 0.000 2.274 35 Y HA -0.006 4.544 4.550 -0.000 0.000 0.290 35 Y C 2.135 178.049 175.900 0.023 0.000 1.145 35 Y CA 1.108 59.268 58.100 0.099 0.000 1.203 35 Y CB -0.226 38.379 38.460 0.241 0.000 0.984 35 Y HN -0.025 nan 8.280 nan 0.000 0.533 36 I N -0.585 119.950 120.570 -0.058 0.000 2.286 36 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 36 I C 2.412 178.447 176.117 -0.137 0.000 1.104 36 I CA 1.713 62.939 61.300 -0.123 0.000 1.397 36 I CB -0.637 37.330 38.000 -0.055 0.000 1.072 36 I HN 0.349 nan 8.210 nan 0.000 0.417 37 T N -2.055 112.445 114.554 -0.091 0.000 2.814 37 T HA -0.047 4.303 4.350 -0.000 0.000 0.254 37 T C 1.879 176.527 174.700 -0.087 0.000 1.037 37 T CA 1.192 63.247 62.100 -0.074 0.000 1.143 37 T CB -0.387 68.456 68.868 -0.042 0.000 0.866 37 T HN 0.369 nan 8.240 nan 0.000 0.431 38 S N 0.127 115.776 115.700 -0.085 0.000 2.499 38 S HA 0.531 5.001 4.470 -0.000 0.000 0.225 38 S C 1.881 176.405 174.600 -0.126 0.000 1.050 38 S CA 0.399 58.551 58.200 -0.080 0.000 0.928 38 S CB -0.009 63.167 63.200 -0.041 0.000 0.803 38 S HN 1.347 nan 8.310 nan 0.000 0.506 39 G N 1.353 110.037 108.800 -0.192 0.000 2.154 39 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.186 39 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.186 39 G C -0.264 174.603 174.900 -0.055 0.000 1.000 39 G CA 0.012 44.935 45.100 -0.296 0.000 0.664 39 G HN 0.667 nan 8.290 nan 0.000 0.513 40 E N 0.137 120.354 120.200 0.028 0.000 2.373 40 E HA 0.505 4.855 4.350 -0.000 0.000 0.267 40 E C -0.160 176.557 176.600 0.196 0.000 1.032 40 E CA -0.453 55.997 56.400 0.083 0.000 0.889 40 E CB 0.392 30.130 29.700 0.062 0.000 0.984 40 E HN 0.144 nan 8.360 nan 0.000 0.425 41 L N 4.966 126.233 121.223 0.072 0.000 2.322 41 L HA 0.478 4.818 4.340 -0.000 0.000 0.269 41 L C -2.152 174.702 176.870 -0.027 0.000 1.012 41 L CA -1.961 52.866 54.840 -0.023 0.000 0.815 41 L CB 1.071 42.988 42.059 -0.236 0.000 1.295 41 L HN 0.578 nan 8.230 nan 0.000 0.438 42 P HA 0.202 nan 4.420 nan 0.000 0.278 42 P C -1.436 175.817 177.300 -0.078 0.000 1.238 42 P CA -0.580 62.519 63.100 -0.002 0.000 0.794 42 P CB 0.370 32.137 31.700 0.111 0.000 0.955 43 D N 2.493 122.847 120.400 -0.076 0.000 2.317 43 D HA -0.025 4.615 4.640 -0.000 0.000 0.252 43 D C 0.552 176.787 176.300 -0.108 0.000 1.174 43 D CA -0.248 53.702 54.000 -0.083 0.000 0.866 43 D CB 0.902 41.663 40.800 -0.065 0.000 1.127 43 D HN 0.213 nan 8.370 nan 0.000 0.467 44 E N 2.642 122.786 120.200 -0.092 0.000 2.284 44 E HA -0.266 4.084 4.350 -0.000 0.000 0.200 44 E C 1.304 177.850 176.600 -0.091 0.000 1.008 44 E CA 0.940 57.288 56.400 -0.087 0.000 0.829 44 E CB -0.220 29.445 29.700 -0.058 0.000 0.744 44 E HN 0.671 nan 8.360 nan 0.000 0.491 45 N N 0.591 119.241 118.700 -0.083 0.000 2.135 45 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 45 N C 1.651 177.103 175.510 -0.096 0.000 1.027 45 N CA 1.742 54.747 53.050 -0.075 0.000 0.849 45 N CB -0.195 38.257 38.487 -0.058 0.000 1.002 45 N HN 0.116 nan 8.380 nan 0.000 0.425 46 A N 0.447 123.194 122.820 -0.122 0.000 1.969 46 A HA -0.045 4.274 4.320 -0.000 0.000 0.218 46 A C 2.189 179.642 177.584 -0.220 0.000 1.169 46 A CA 0.982 52.929 52.037 -0.149 0.000 0.635 46 A CB -0.404 18.504 19.000 -0.153 0.000 0.810 46 A HN 0.336 nan 8.150 nan 0.000 0.445 47 R N -0.337 119.997 120.500 -0.278 0.000 2.075 47 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 47 R C 1.476 177.675 176.300 -0.168 0.000 1.126 47 R CA 1.183 57.082 56.100 -0.336 0.000 0.963 47 R CB -0.171 29.936 30.300 -0.323 0.000 0.858 47 R HN 0.205 nan 8.270 nan 0.000 0.435 48 K N 0.579 120.910 120.400 -0.115 0.000 2.515 48 K HA -0.111 4.209 4.320 -0.000 0.000 0.196 48 K C 1.437 177.999 176.600 -0.064 0.000 1.038 48 K CA 0.910 57.154 56.287 -0.070 0.000 0.967 48 K CB 0.111 32.578 32.500 -0.056 0.000 0.780 48 K HN 0.081 nan 8.250 nan 0.000 0.483 49 Q N -0.251 119.501 119.800 -0.080 0.000 2.319 49 Q HA 0.160 4.500 4.340 -0.000 0.000 0.202 49 Q C 0.124 176.093 176.000 -0.051 0.000 0.896 49 Q CA 0.403 56.170 55.803 -0.060 0.000 0.942 49 Q CB 0.615 29.317 28.738 -0.061 0.000 1.083 49 Q HN 0.392 nan 8.270 nan 0.000 0.510 50 G N 0.317 109.079 108.800 -0.063 0.000 2.207 50 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 50 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 50 G C 0.349 175.222 174.900 -0.045 0.000 1.053 50 G CA 0.310 45.393 45.100 -0.028 0.000 0.764 50 G HN 0.378 nan 8.290 nan 0.000 0.495 51 L N -0.904 120.224 121.223 -0.158 0.000 1.988 51 L HA 0.252 4.592 4.340 -0.000 0.000 0.207 51 L C 1.859 178.721 176.870 -0.012 0.000 1.071 51 L CA 1.562 56.263 54.840 -0.232 0.000 0.744 51 L CB -0.052 41.622 42.059 -0.641 0.000 0.893 51 L HN 0.420 nan 8.230 nan 0.000 0.433 52 F N -0.438 119.523 119.950 0.018 0.000 2.983 52 F HA 0.241 4.768 4.527 -0.000 0.000 0.307 52 F C -0.014 175.781 175.800 -0.009 0.000 1.218 52 F CA -0.804 57.199 58.000 0.006 0.000 1.323 52 F CB 0.484 39.511 39.000 0.045 0.000 0.989 52 F HN -0.194 nan 8.300 nan 0.000 0.509 53 V N 0.144 120.151 119.914 0.156 0.000 2.630 53 V HA 0.262 4.382 4.120 -0.000 0.000 0.305 53 V C -0.161 176.035 176.094 0.169 0.000 1.046 53 V CA -1.049 61.341 62.300 0.150 0.000 0.934 53 V CB 1.658 33.562 31.823 0.134 0.000 1.003 53 V HN 0.128 nan 8.190 nan 0.000 0.451 54 Y N 4.415 124.852 120.300 0.228 0.000 2.397 54 Y HA 0.263 4.813 4.550 -0.000 0.000 0.335 54 Y C -1.867 174.146 175.900 0.189 0.000 1.213 54 Y CA -1.579 56.672 58.100 0.251 0.000 1.391 54 Y CB 0.264 38.856 38.460 0.220 0.000 1.293 54 Y HN 0.458 nan 8.280 nan 0.000 0.557 55 P HA 0.053 nan 4.420 nan 0.000 0.272 55 P C -0.874 176.534 177.300 0.180 0.000 1.230 55 P CA -0.214 63.020 63.100 0.223 0.000 0.788 55 P CB 0.858 32.676 31.700 0.197 0.000 0.949 56 S N 1.103 116.876 115.700 0.122 0.000 2.482 56 S HA 0.647 5.117 4.470 -0.000 0.000 0.303 56 S C -1.302 173.335 174.600 0.061 0.000 1.091 56 S CA -0.586 57.667 58.200 0.088 0.000 1.057 56 S CB 0.024 63.267 63.200 0.071 0.000 1.031 56 S HN 0.292 nan 8.310 nan 0.000 0.485 57 L N 4.645 125.894 121.223 0.045 0.000 2.333 57 L HA 0.730 5.070 4.340 -0.000 0.000 0.280 57 L C -0.772 176.109 176.870 0.018 0.000 1.004 57 L CA 0.275 55.137 54.840 0.037 0.000 0.820 57 L CB 1.864 43.957 42.059 0.056 0.000 1.247 57 L HN 0.666 nan 8.230 nan 0.000 0.416 58 T N 4.150 118.717 114.554 0.023 0.000 2.848 58 T HA 0.687 5.037 4.350 -0.000 0.000 0.285 58 T C -1.053 173.682 174.700 0.058 0.000 0.995 58 T CA -0.495 61.630 62.100 0.042 0.000 0.970 58 T CB 1.780 70.677 68.868 0.049 0.000 0.976 58 T HN 0.312 nan 8.240 nan 0.000 0.441 59 V N 3.395 123.383 119.914 0.124 0.000 2.483 59 V HA 0.527 4.647 4.120 -0.000 0.000 0.297 59 V C -0.038 176.228 176.094 0.286 0.000 1.027 59 V CA -0.711 61.700 62.300 0.184 0.000 0.855 59 V CB 1.927 33.867 31.823 0.195 0.000 0.995 59 V HN 1.039 nan 8.190 nan 0.000 0.424 60 T N 3.687 118.403 114.554 0.270 0.000 2.895 60 T HA 0.558 4.908 4.350 -0.000 0.000 0.283 60 T C -1.258 173.580 174.700 0.229 0.000 1.014 60 T CA -0.401 61.863 62.100 0.273 0.000 1.037 60 T CB 1.699 70.725 68.868 0.264 0.000 1.006 60 T HN 0.675 nan 8.240 nan 0.000 0.468 61 W N 3.934 125.156 121.300 -0.130 0.000 2.830 61 W HA 0.339 4.999 4.660 -0.000 0.000 0.335 61 W C 0.475 176.914 176.519 -0.134 0.000 1.043 61 W CA -1.375 55.790 57.345 -0.299 0.000 1.239 61 W CB 1.198 30.080 29.460 -0.963 0.000 1.378 61 W HN 0.797 nan 8.180 nan 0.000 0.456 62 D N 2.551 122.661 120.400 -0.483 0.000 2.264 62 D HA -0.010 4.630 4.640 -0.000 0.000 0.208 62 D C 1.562 177.386 176.300 -0.793 0.000 0.966 62 D CA 1.301 55.010 54.000 -0.485 0.000 0.864 62 D CB -0.135 40.459 40.800 -0.343 0.000 0.933 62 D HN 0.902 nan 8.370 nan 0.000 0.499 63 G N -0.118 107.591 108.800 -1.817 0.000 2.175 63 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 63 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 63 G C 0.133 174.370 174.900 -1.104 0.000 0.982 63 G CA 0.216 44.121 45.100 -1.992 0.000 0.641 63 G HN 0.404 nan 8.290 nan 0.000 0.527 64 S N 1.297 116.531 115.700 -0.776 0.000 2.474 64 S HA 0.670 5.140 4.470 -0.000 0.000 0.320 64 S C -0.124 174.411 174.600 -0.108 0.000 1.067 64 S CA -0.029 57.987 58.200 -0.307 0.000 1.127 64 S CB 1.629 64.694 63.200 -0.225 0.000 0.971 64 S HN 0.448 nan 8.310 nan 0.000 0.472 65 T N 1.628 116.208 114.554 0.044 0.000 2.991 65 T HA 0.251 4.601 4.350 -0.000 0.000 0.303 65 T C 1.526 176.251 174.700 0.042 0.000 1.015 65 T CA -0.818 61.343 62.100 0.102 0.000 1.007 65 T CB 1.698 70.701 68.868 0.225 0.000 1.034 65 T HN 0.567 nan 8.240 nan 0.000 0.446 66 T N 0.758 115.314 114.554 0.004 0.000 2.544 66 T HA -0.165 4.185 4.350 -0.000 0.000 0.264 66 T C 0.893 175.586 174.700 -0.012 0.000 1.096 66 T CA 1.383 63.478 62.100 -0.008 0.000 1.181 66 T CB -0.378 68.480 68.868 -0.017 0.000 0.864 66 T HN 0.704 nan 8.240 nan 0.000 0.415 67 N N 1.977 120.656 118.700 -0.036 0.000 2.904 67 N HA 0.360 5.100 4.740 -0.000 0.000 0.257 67 N C -3.522 171.928 175.510 -0.100 0.000 1.363 67 N CA -1.663 51.358 53.050 -0.048 0.000 0.856 67 N CB 0.895 39.355 38.487 -0.045 0.000 1.166 67 N HN 0.222 nan 8.380 nan 0.000 0.499 68 P HA 0.247 nan 4.420 nan 0.000 0.268 68 P C -2.484 174.717 177.300 -0.165 0.000 1.204 68 P CA -0.643 62.309 63.100 -0.247 0.000 0.768 68 P CB 0.072 31.716 31.700 -0.093 0.000 0.842 69 P HA 0.057 nan 4.420 nan 0.000 0.264 69 P C 0.353 177.634 177.300 -0.033 0.000 1.229 69 P CA 0.318 63.363 63.100 -0.092 0.000 0.780 69 P CB 0.308 31.962 31.700 -0.077 0.000 0.808 70 K N 1.439 121.818 120.400 -0.034 0.000 2.374 70 K HA 0.146 4.466 4.320 -0.000 0.000 0.202 70 K C 0.931 177.507 176.600 -0.040 0.000 1.040 70 K CA 0.414 56.689 56.287 -0.019 0.000 1.085 70 K CB 0.353 32.851 32.500 -0.003 0.000 0.873 70 K HN 0.281 nan 8.250 nan 0.000 0.539 71 T N 0.071 114.591 114.554 -0.056 0.000 3.023 71 T HA 0.087 4.437 4.350 -0.000 0.000 0.249 71 T C 0.923 175.567 174.700 -0.094 0.000 1.050 71 T CA -0.143 61.919 62.100 -0.064 0.000 1.088 71 T CB 0.556 69.391 68.868 -0.056 0.000 0.946 71 T HN 0.119 nan 8.240 nan 0.000 0.480 72 R N 1.165 121.586 120.500 -0.132 0.000 2.640 72 R HA 0.299 4.639 4.340 -0.000 0.000 0.270 72 R C 1.380 177.542 176.300 -0.230 0.000 1.024 72 R CA 0.308 56.271 56.100 -0.229 0.000 1.085 72 R CB 0.304 30.426 30.300 -0.296 0.000 0.963 72 R HN 0.210 nan 8.270 nan 0.000 0.426 73 A N 5.266 127.919 122.820 -0.279 0.000 1.872 73 A HA 0.006 4.326 4.320 -0.000 0.000 0.214 73 A C 0.415 177.953 177.584 -0.077 0.000 1.187 73 A CA 0.963 52.928 52.037 -0.121 0.000 0.614 73 A CB -0.331 18.695 19.000 0.043 0.000 0.826 73 A HN 0.672 nan 8.150 nan 0.000 0.442 74 F N -4.004 115.911 119.950 -0.058 0.000 2.613 74 F HA 0.665 5.192 4.527 -0.000 0.000 0.342 74 F C 0.949 176.655 175.800 -0.157 0.000 1.066 74 F CA -1.311 56.630 58.000 -0.097 0.000 1.002 74 F CB 0.420 39.370 39.000 -0.084 0.000 1.319 74 F HN 0.532 nan 8.300 nan 0.000 0.495 75 G N 1.323 110.169 108.800 0.076 0.000 2.272 75 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.280 75 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.280 75 G C -0.281 174.367 174.900 -0.421 0.000 1.067 75 G CA -0.019 44.994 45.100 -0.146 0.000 0.902 75 G HN 0.800 nan 8.290 nan 0.000 0.500 76 R N -1.624 118.544 120.500 -0.554 0.000 2.912 76 R HA 0.757 5.097 4.340 -0.000 0.000 0.262 76 R C -1.114 174.565 176.300 -1.034 0.000 1.057 76 R CA -0.933 54.770 56.100 -0.661 0.000 0.981 76 R CB 1.180 31.333 30.300 -0.245 0.000 1.201 76 R HN 0.070 nan 8.270 nan 0.000 0.484 77 F N -0.353 119.092 119.950 -0.841 0.000 2.467 77 F HA 0.279 4.806 4.527 -0.000 0.000 0.336 77 F C 1.269 176.872 175.800 -0.328 0.000 1.123 77 F CA -0.439 57.092 58.000 -0.782 0.000 0.964 77 F CB 2.280 40.526 39.000 -1.256 0.000 1.136 77 F HN 0.470 nan 8.300 nan 0.000 0.447 78 T N 0.707 115.236 114.554 -0.043 0.000 2.942 78 T HA -0.035 4.315 4.350 -0.000 0.000 0.265 78 T C -0.163 174.704 174.700 0.278 0.000 1.062 78 T CA 1.320 63.477 62.100 0.095 0.000 1.139 78 T CB -0.340 68.600 68.868 0.120 0.000 0.883 78 T HN 0.725 nan 8.240 nan 0.000 0.468 79 H N -1.504 117.825 119.070 0.433 0.000 2.942 79 H HA 0.776 5.332 4.556 -0.000 0.000 0.316 79 H C -0.962 174.748 175.328 0.636 0.000 1.323 79 H CA -1.212 55.105 56.048 0.447 0.000 1.144 79 H CB 0.662 30.589 29.762 0.275 0.000 1.866 79 H HN -0.007 nan 8.280 nan 0.000 0.545 80 A N 0.051 123.252 122.820 0.634 0.000 2.304 80 A HA 0.822 5.142 4.320 -0.000 0.000 0.301 80 A C 0.667 178.519 177.584 0.445 0.000 1.132 80 A CA 0.223 52.521 52.037 0.435 0.000 0.819 80 A CB -0.087 18.894 19.000 -0.033 0.000 1.094 80 A HN 1.662 nan 8.150 nan 0.000 0.492 81 G N -0.557 108.453 108.800 0.349 0.000 2.350 81 G HA2 0.405 4.365 3.960 -0.000 0.000 0.282 81 G HA3 0.405 4.365 3.960 -0.000 0.000 0.282 81 G C -0.819 174.230 174.900 0.248 0.000 1.314 81 G CA -0.191 45.050 45.100 0.234 0.000 0.915 81 G HN 1.115 nan 8.290 nan 0.000 0.499 82 S N -0.175 115.596 115.700 0.118 0.000 2.437 82 S HA 0.707 5.177 4.470 -0.000 0.000 0.305 82 S C -1.428 173.191 174.600 0.032 0.000 1.109 82 S CA -0.259 58.042 58.200 0.167 0.000 1.099 82 S CB 0.859 64.138 63.200 0.131 0.000 1.004 82 S HN 0.449 nan 8.310 nan 0.000 0.475 83 Y N 1.284 121.662 120.300 0.130 0.000 2.335 83 Y HA 0.597 5.147 4.550 -0.000 0.000 0.338 83 Y C 0.767 176.657 175.900 -0.017 0.000 0.977 83 Y CA -0.563 57.572 58.100 0.058 0.000 1.114 83 Y CB 1.820 40.299 38.460 0.031 0.000 1.182 83 Y HN 0.529 nan 8.280 nan 0.000 0.463 84 T N 0.994 115.593 114.554 0.075 0.000 2.858 84 T HA 0.809 5.159 4.350 -0.000 0.000 0.285 84 T C -1.116 173.562 174.700 -0.035 0.000 1.052 84 T CA -0.396 61.712 62.100 0.013 0.000 1.009 84 T CB 1.855 70.734 68.868 0.019 0.000 1.241 84 T HN 0.680 nan 8.240 nan 0.000 0.542 85 T N 0.877 115.413 114.554 -0.031 0.000 3.094 85 T HA 0.427 4.777 4.350 -0.000 0.000 0.373 85 T C -1.020 173.674 174.700 -0.009 0.000 1.806 85 T CA -0.264 61.812 62.100 -0.039 0.000 1.107 85 T CB 0.533 69.341 68.868 -0.100 0.000 1.632 85 T HN 0.994 nan 8.240 nan 0.000 0.488 86 T N 3.005 117.552 114.554 -0.011 0.000 2.913 86 T HA 0.695 5.045 4.350 -0.000 0.000 0.297 86 T C 0.146 174.803 174.700 -0.072 0.000 1.029 86 T CA -0.801 61.296 62.100 -0.005 0.000 1.104 86 T CB 0.401 69.241 68.868 -0.046 0.000 0.964 86 T HN 0.480 nan 8.240 nan 0.000 0.532 87 I N 1.237 121.797 120.570 -0.016 0.000 2.693 87 I HA 0.615 4.785 4.170 -0.000 0.000 0.303 87 I C 0.396 176.488 176.117 -0.043 0.000 1.025 87 I CA -0.506 60.767 61.300 -0.044 0.000 1.086 87 I CB 2.016 40.024 38.000 0.014 0.000 1.268 87 I HN 0.869 nan 8.210 nan 0.000 0.440 88 T N 4.259 118.732 114.554 -0.135 0.000 2.900 88 T HA 0.392 4.742 4.350 -0.000 0.000 0.303 88 T C -0.565 173.964 174.700 -0.285 0.000 1.142 88 T CA -0.478 61.482 62.100 -0.233 0.000 1.007 88 T CB 0.922 69.809 68.868 0.031 0.000 1.156 88 T HN 0.619 nan 8.240 nan 0.000 0.490 89 R N 1.387 121.470 120.500 -0.695 0.000 3.158 89 R HA -0.134 4.206 4.340 -0.000 0.000 0.244 89 R C -2.336 173.943 176.300 -0.035 0.000 0.900 89 R CA 0.484 56.442 56.100 -0.237 0.000 0.618 89 R CB -2.146 28.151 30.300 -0.006 0.000 1.061 89 R HN 0.582 nan 8.270 nan 0.000 0.471 90 P HA -0.132 nan 4.420 nan 0.000 0.216 90 P C 1.262 178.605 177.300 0.072 0.000 1.150 90 P CA 1.328 64.453 63.100 0.042 0.000 0.843 90 P CB 0.154 31.871 31.700 0.028 0.000 0.787 91 T N -0.273 114.309 114.554 0.046 0.000 2.821 91 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 91 T C 1.631 176.314 174.700 -0.029 0.000 1.046 91 T CA 0.902 63.019 62.100 0.028 0.000 1.139 91 T CB -0.830 68.063 68.868 0.041 0.000 0.871 91 T HN 0.029 nan 8.240 nan 0.000 0.454 92 L N 0.303 121.462 121.223 -0.107 0.000 2.093 92 L HA 0.151 4.491 4.340 -0.000 0.000 0.208 92 L C 1.186 177.820 176.870 -0.393 0.000 1.085 92 L CA 1.716 56.372 54.840 -0.307 0.000 0.755 92 L CB -0.610 41.143 42.059 -0.509 0.000 0.904 92 L HN 0.173 nan 8.230 nan 0.000 0.435 93 F N -0.901 119.037 119.950 -0.020 0.000 2.693 93 F HA 0.233 4.760 4.527 -0.000 0.000 0.303 93 F C 2.097 177.921 175.800 0.039 0.000 1.097 93 F CA 0.048 58.059 58.000 0.018 0.000 1.330 93 F CB -0.436 38.583 39.000 0.031 0.000 1.067 93 F HN 0.045 nan 8.300 nan 0.000 0.565 94 R N 1.037 121.612 120.500 0.125 0.000 2.168 94 R HA -0.245 4.095 4.340 -0.000 0.000 0.242 94 R C 2.012 178.343 176.300 0.052 0.000 1.123 94 R CA 2.611 58.754 56.100 0.071 0.000 0.928 94 R CB -1.126 29.195 30.300 0.035 0.000 0.873 94 R HN 0.140 nan 8.270 nan 0.000 0.434 95 S N -0.571 115.161 115.700 0.053 0.000 2.359 95 S HA -0.218 4.252 4.470 -0.000 0.000 0.222 95 S C 1.687 176.295 174.600 0.014 0.000 1.038 95 S CA 1.470 59.688 58.200 0.031 0.000 1.051 95 S CB -0.874 62.352 63.200 0.044 0.000 0.944 95 S HN 0.533 nan 8.310 nan 0.000 0.433 96 Y N 2.345 122.619 120.300 -0.043 0.000 2.081 96 Y HA -0.173 4.376 4.550 -0.000 0.000 0.280 96 Y C 2.022 177.787 175.900 -0.225 0.000 1.163 96 Y CA 1.454 59.488 58.100 -0.110 0.000 1.135 96 Y CB -0.602 37.854 38.460 -0.007 0.000 0.970 96 Y HN 0.137 nan 8.280 nan 0.000 0.498 97 L N 0.116 121.239 121.223 -0.166 0.000 2.083 97 L HA -0.250 4.089 4.340 -0.000 0.000 0.209 97 L C 2.331 179.003 176.870 -0.329 0.000 1.083 97 L CA 1.767 56.416 54.840 -0.319 0.000 0.752 97 L CB -0.766 41.271 42.059 -0.036 0.000 0.899 97 L HN 0.342 nan 8.230 nan 0.000 0.433 98 N N 0.370 118.955 118.700 -0.191 0.000 2.051 98 N HA -0.268 4.472 4.740 -0.000 0.000 0.192 98 N C 1.846 177.235 175.510 -0.202 0.000 1.049 98 N CA 1.748 54.707 53.050 -0.152 0.000 0.845 98 N CB -0.196 38.242 38.487 -0.082 0.000 1.031 98 N HN 0.238 nan 8.380 nan 0.000 0.425 99 E N -0.522 119.550 120.200 -0.212 0.000 2.136 99 E HA -0.311 4.039 4.350 -0.000 0.000 0.202 99 E C 1.567 177.994 176.600 -0.288 0.000 1.019 99 E CA 1.406 57.681 56.400 -0.208 0.000 0.819 99 E CB -0.054 29.522 29.700 -0.206 0.000 0.739 99 E HN 0.496 nan 8.360 nan 0.000 0.458 100 Q N 0.126 119.598 119.800 -0.547 0.000 2.049 100 Q HA -0.056 4.284 4.340 -0.000 0.000 0.198 100 Q C 2.564 178.345 176.000 -0.364 0.000 0.971 100 Q CA 0.805 56.210 55.803 -0.663 0.000 0.833 100 Q CB -0.320 27.500 28.738 -1.530 0.000 0.896 100 Q HN 0.410 nan 8.270 nan 0.000 0.434 101 L N 0.399 121.439 121.223 -0.305 0.000 2.083 101 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 101 L C 2.404 179.287 176.870 0.022 0.000 1.083 101 L CA 1.183 55.994 54.840 -0.047 0.000 0.752 101 L CB -0.577 41.452 42.059 -0.049 0.000 0.899 101 L HN 0.222 nan 8.230 nan 0.000 0.433 102 T N 0.326 114.866 114.554 -0.024 0.000 2.684 102 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 102 T C 1.951 176.726 174.700 0.125 0.000 1.036 102 T CA 1.307 63.446 62.100 0.065 0.000 1.148 102 T CB -0.247 68.631 68.868 0.016 0.000 0.863 102 T HN 0.177 nan 8.240 nan 0.000 0.436 103 L N 0.535 121.791 121.223 0.056 0.000 1.971 103 L HA -0.118 4.222 4.340 -0.000 0.000 0.215 103 L C 2.515 179.472 176.870 0.146 0.000 1.072 103 L CA 1.475 56.362 54.840 0.078 0.000 0.758 103 L CB -0.719 41.361 42.059 0.034 0.000 0.889 103 L HN 0.270 nan 8.230 nan 0.000 0.433 104 L N -1.832 119.458 121.223 0.112 0.000 2.265 104 L HA -0.245 4.095 4.340 -0.000 0.000 0.215 104 L C 2.508 179.572 176.870 0.324 0.000 1.117 104 L CA 0.916 55.862 54.840 0.176 0.000 0.782 104 L CB -0.611 41.509 42.059 0.102 0.000 0.914 104 L HN 0.257 nan 8.230 nan 0.000 0.441 105 Y N 0.706 121.091 120.300 0.142 0.000 2.243 105 Y HA -0.154 4.396 4.550 -0.000 0.000 0.293 105 Y C 2.496 178.482 175.900 0.143 0.000 1.124 105 Y CA 1.255 59.439 58.100 0.140 0.000 1.159 105 Y CB 0.000 38.514 38.460 0.091 0.000 1.008 105 Y HN 0.195 nan 8.280 nan 0.000 0.527 106 Q N -0.294 119.588 119.800 0.137 0.000 1.962 106 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 106 Q C 1.742 177.770 176.000 0.046 0.000 0.979 106 Q CA 0.922 56.739 55.803 0.024 0.000 0.847 106 Q CB -0.375 28.407 28.738 0.072 0.000 0.906 106 Q HN 0.306 nan 8.270 nan 0.000 0.458 107 D N -0.060 120.387 120.400 0.077 0.000 2.254 107 D HA -0.197 4.443 4.640 -0.000 0.000 0.201 107 D C 1.124 177.376 176.300 -0.080 0.000 0.998 107 D CA 1.650 55.653 54.000 0.005 0.000 0.885 107 D CB -0.022 40.802 40.800 0.041 0.000 0.915 107 D HN 0.348 nan 8.370 nan 0.000 0.460 108 Y N -1.040 119.296 120.300 0.060 0.000 2.499 108 Y HA 0.318 4.868 4.550 -0.000 0.000 0.253 108 Y C 1.288 177.326 175.900 0.230 0.000 1.105 108 Y CA -0.010 58.171 58.100 0.135 0.000 1.240 108 Y CB 0.820 39.239 38.460 -0.068 0.000 1.289 108 Y HN -0.065 nan 8.280 nan 0.000 0.534 109 G N 1.888 110.817 108.800 0.215 0.000 2.354 109 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.278 109 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.278 109 G C 0.002 175.033 174.900 0.219 0.000 0.953 109 G CA 0.247 45.391 45.100 0.074 0.000 1.346 109 G HN 0.595 nan 8.290 nan 0.000 0.467 110 A N 1.187 124.172 122.820 0.274 0.000 2.294 110 A HA 0.765 5.085 4.320 -0.000 0.000 0.330 110 A C 0.027 177.836 177.584 0.375 0.000 1.133 110 A CA -0.507 51.736 52.037 0.343 0.000 0.836 110 A CB 0.972 20.181 19.000 0.348 0.000 1.190 110 A HN 1.293 nan 8.150 nan 0.000 0.492 111 H N 1.356 120.561 119.070 0.225 0.000 2.820 111 H HA 0.520 5.076 4.556 -0.000 0.000 0.278 111 H C -0.573 174.867 175.328 0.187 0.000 1.142 111 H CA -0.403 55.763 56.048 0.197 0.000 1.346 111 H CB -0.334 29.509 29.762 0.134 0.000 1.438 111 H HN 0.437 nan 8.280 nan 0.000 0.473 112 I N 4.198 124.692 120.570 -0.127 0.000 2.428 112 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 112 I C -0.111 175.808 176.117 -0.331 0.000 1.019 112 I CA -0.443 60.768 61.300 -0.150 0.000 1.351 112 I CB 1.234 39.206 38.000 -0.047 0.000 1.412 112 I HN 0.654 nan 8.210 nan 0.000 0.513 113 S N 4.672 120.254 115.700 -0.196 0.000 2.572 113 S HA 0.696 5.166 4.470 -0.000 0.000 0.274 113 S C -1.015 173.564 174.600 -0.034 0.000 1.150 113 S CA -0.800 57.319 58.200 -0.134 0.000 0.944 113 S CB 1.684 64.805 63.200 -0.132 0.000 1.071 113 S HN 0.263 nan 8.310 nan 0.000 0.479 114 V N 3.779 123.689 119.914 -0.007 0.000 2.555 114 V HA 0.884 5.004 4.120 -0.000 0.000 0.302 114 V C -0.870 175.245 176.094 0.035 0.000 1.038 114 V CA -0.355 61.959 62.300 0.024 0.000 0.887 114 V CB 1.460 33.303 31.823 0.032 0.000 0.991 114 V HN 1.068 nan 8.190 nan 0.000 0.434 115 Q N 3.540 123.368 119.800 0.048 0.000 2.666 115 Q HA 0.417 4.757 4.340 -0.000 0.000 0.276 115 Q C -3.341 172.696 176.000 0.061 0.000 0.952 115 Q CA -2.070 53.762 55.803 0.049 0.000 0.850 115 Q CB 1.185 29.945 28.738 0.036 0.000 1.512 115 Q HN 0.377 nan 8.270 nan 0.000 0.395 116 P HA -0.010 nan 4.420 nan 0.000 0.261 116 P C -0.047 177.287 177.300 0.057 0.000 1.173 116 P CA 0.840 63.981 63.100 0.069 0.000 0.760 116 P CB 0.578 32.305 31.700 0.046 0.000 0.783 117 S N 3.034 118.786 115.700 0.086 0.000 2.623 117 S HA 0.226 4.696 4.470 -0.000 0.000 0.278 117 S C 0.666 175.253 174.600 -0.022 0.000 1.148 117 S CA -0.280 57.947 58.200 0.045 0.000 1.028 117 S CB 0.588 63.866 63.200 0.129 0.000 1.145 117 S HN 0.326 nan 8.310 nan 0.000 0.523 118 Q N 0.152 119.844 119.800 -0.180 0.000 2.219 118 Q HA 0.257 4.597 4.340 -0.000 0.000 0.209 118 Q C -0.697 175.163 176.000 -0.233 0.000 0.854 118 Q CA 0.105 55.772 55.803 -0.226 0.000 0.960 118 Q CB 0.065 28.621 28.738 -0.302 0.000 1.116 118 Q HN 0.633 nan 8.270 nan 0.000 0.500 119 H N 0.741 119.906 119.070 0.159 0.000 2.504 119 H HA 0.349 4.905 4.556 -0.000 0.000 0.322 119 H C -0.137 175.374 175.328 0.305 0.000 1.055 119 H CA -0.217 55.968 56.048 0.227 0.000 1.231 119 H CB 1.045 30.953 29.762 0.244 0.000 1.417 119 H HN 0.047 nan 8.280 nan 0.000 0.472 120 E N 2.810 123.232 120.200 0.369 0.000 2.343 120 E HA 0.245 4.595 4.350 -0.000 0.000 0.269 120 E C 0.247 176.988 176.600 0.235 0.000 1.047 120 E CA -0.593 55.976 56.400 0.282 0.000 0.874 120 E CB 1.674 31.548 29.700 0.290 0.000 1.033 120 E HN 0.447 nan 8.360 nan 0.000 0.409 121 I N 4.230 124.773 120.570 -0.046 0.000 2.436 121 I HA 0.092 4.262 4.170 -0.000 0.000 0.289 121 I C -2.112 174.054 176.117 0.082 0.000 1.083 121 I CA -1.982 59.195 61.300 -0.205 0.000 1.372 121 I CB 0.157 37.883 38.000 -0.455 0.000 1.408 121 I HN 0.131 nan 8.210 nan 0.000 0.516 122 P HA -0.104 nan 4.420 nan 0.000 0.264 122 P C 0.326 177.553 177.300 -0.123 0.000 1.193 122 P CA 0.095 63.221 63.100 0.044 0.000 0.763 122 P CB 0.224 31.924 31.700 -0.000 0.000 0.810 123 Y N 5.643 125.869 120.300 -0.123 0.000 2.181 123 Y HA -0.181 4.369 4.550 -0.000 0.000 0.284 123 Y C -1.112 174.653 175.900 -0.224 0.000 1.179 123 Y CA 1.476 59.457 58.100 -0.199 0.000 1.179 123 Y CB -2.986 35.323 38.460 -0.252 0.000 0.973 123 Y HN 0.353 nan 8.280 nan 0.000 0.519 124 P HA -0.169 nan 4.420 nan 0.000 0.219 124 P C 0.779 177.857 177.300 -0.371 0.000 1.146 124 P CA 1.831 64.533 63.100 -0.663 0.000 0.808 124 P CB -0.305 30.844 31.700 -0.919 0.000 0.779 125 Y N -1.388 118.846 120.300 -0.110 0.000 2.583 125 Y HA -0.001 4.549 4.550 -0.000 0.000 0.293 125 Y C 1.954 177.840 175.900 -0.023 0.000 1.157 125 Y CA 0.125 58.205 58.100 -0.032 0.000 1.315 125 Y CB -1.143 37.345 38.460 0.047 0.000 1.021 125 Y HN -0.083 nan 8.280 nan 0.000 0.536 126 V N -3.295 116.650 119.914 0.051 0.000 3.644 126 V HA 0.221 4.341 4.120 -0.000 0.000 0.267 126 V C 0.652 176.735 176.094 -0.019 0.000 1.277 126 V CA -0.107 62.192 62.300 -0.003 0.000 1.096 126 V CB -0.227 31.556 31.823 -0.067 0.000 0.828 126 V HN 0.077 nan 8.190 nan 0.000 0.446 127 I N 2.332 122.892 120.570 -0.016 0.000 2.329 127 I HA 0.193 4.363 4.170 -0.000 0.000 0.295 127 I C 1.101 177.209 176.117 -0.016 0.000 1.109 127 I CA 0.115 61.402 61.300 -0.021 0.000 1.297 127 I CB 0.838 38.832 38.000 -0.011 0.000 1.433 127 I HN 0.138 nan 8.210 nan 0.000 0.509 128 D N 4.627 125.017 120.400 -0.017 0.000 2.083 128 D HA -0.073 4.567 4.640 -0.000 0.000 0.199 128 D C 1.841 178.131 176.300 -0.016 0.000 0.980 128 D CA 1.724 55.716 54.000 -0.013 0.000 0.851 128 D CB -0.171 40.619 40.800 -0.016 0.000 0.997 128 D HN 0.616 nan 8.370 nan 0.000 0.449 129 G N -0.367 108.422 108.800 -0.018 0.000 2.203 129 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.178 129 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.178 129 G C 0.354 175.245 174.900 -0.016 0.000 1.480 129 G CA 0.702 45.792 45.100 -0.017 0.000 0.966 129 G HN 0.332 nan 8.290 nan 0.000 0.424 130 S N -0.047 115.644 115.700 -0.016 0.000 2.690 130 S HA 0.484 4.954 4.470 -0.000 0.000 0.291 130 S C -0.491 174.096 174.600 -0.022 0.000 1.138 130 S CA -0.649 57.541 58.200 -0.017 0.000 1.013 130 S CB 1.671 64.864 63.200 -0.012 0.000 1.053 130 S HN 0.460 nan 8.310 nan 0.000 0.539 131 E N 1.344 121.527 120.200 -0.029 0.000 2.481 131 E HA 0.093 4.443 4.350 -0.000 0.000 0.263 131 E C -0.227 176.364 176.600 -0.016 0.000 0.992 131 E CA 0.226 56.607 56.400 -0.032 0.000 0.938 131 E CB 0.039 29.710 29.700 -0.048 0.000 0.933 131 E HN 0.356 nan 8.360 nan 0.000 0.453 132 L N 1.799 123.021 121.223 -0.001 0.000 2.483 132 L HA 0.071 4.411 4.340 -0.000 0.000 0.275 132 L C 0.873 177.742 176.870 -0.003 0.000 1.220 132 L CA 0.481 55.319 54.840 -0.004 0.000 0.833 132 L CB 0.194 42.250 42.059 -0.005 0.000 1.102 132 L HN 0.683 nan 8.230 nan 0.000 0.490 133 T N -0.840 113.709 114.554 -0.008 0.000 3.393 133 T HA 0.326 4.676 4.350 -0.000 0.000 0.298 133 T C 0.110 174.808 174.700 -0.004 0.000 1.004 133 T CA -0.649 61.448 62.100 -0.005 0.000 0.956 133 T CB -0.079 68.784 68.868 -0.007 0.000 1.182 133 T HN 0.069 nan 8.240 nan 0.000 0.497 134 L N 3.240 124.461 121.223 -0.004 0.000 2.453 134 L HA 0.255 4.595 4.340 -0.000 0.000 0.274 134 L C 1.010 177.884 176.870 0.007 0.000 1.270 134 L CA 0.249 55.089 54.840 -0.000 0.000 0.822 134 L CB -0.059 42.003 42.059 0.005 0.000 1.091 134 L HN 0.502 nan 8.230 nan 0.000 0.546 135 D N -1.215 119.191 120.400 0.010 0.000 2.440 135 D HA 0.195 4.835 4.640 -0.000 0.000 0.269 135 D C 1.055 177.368 176.300 0.021 0.000 1.249 135 D CA -0.469 53.539 54.000 0.013 0.000 1.055 135 D CB 0.451 41.257 40.800 0.010 0.000 1.104 135 D HN 0.183 nan 8.370 nan 0.000 0.561 136 R N 0.061 120.573 120.500 0.020 0.000 2.103 136 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 136 R C 0.996 177.317 176.300 0.036 0.000 1.132 136 R CA 0.950 57.064 56.100 0.024 0.000 0.925 136 R CB -1.539 28.773 30.300 0.020 0.000 0.842 136 R HN 0.521 nan 8.270 nan 0.000 0.430 140 A N 1.730 124.564 122.820 0.024 0.000 1.917 140 A HA 0.047 4.367 4.320 -0.000 0.000 0.219 140 A C 2.129 179.681 177.584 -0.054 0.000 1.182 140 A CA 2.522 54.555 52.037 -0.008 0.000 0.633 140 A CB -1.497 17.506 19.000 0.006 0.000 0.819 140 A HN 0.681 nan 8.150 nan 0.000 0.448 141 G N -0.659 108.157 108.800 0.026 0.000 2.422 141 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.218 141 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.218 141 G C 1.580 176.378 174.900 -0.170 0.000 1.146 141 G CA 0.940 46.049 45.100 0.015 0.000 0.769 141 G HN 0.427 nan 8.290 nan 0.000 0.547 142 L N 0.944 122.074 121.223 -0.154 0.000 1.976 142 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 142 L C 3.395 180.210 176.870 -0.092 0.000 1.071 142 L CA 1.949 56.632 54.840 -0.261 0.000 0.746 142 L CB -0.834 40.910 42.059 -0.524 0.000 0.890 142 L HN 0.443 nan 8.230 nan 0.000 0.432 143 T N -2.875 111.669 114.554 -0.017 0.000 2.977 143 T HA -0.236 4.114 4.350 -0.000 0.000 0.271 143 T C 1.845 176.533 174.700 -0.020 0.000 1.105 143 T CA 1.056 63.214 62.100 0.096 0.000 1.116 143 T CB -0.258 68.662 68.868 0.086 0.000 0.878 143 T HN 0.292 nan 8.240 nan 0.000 0.509 144 R N -0.659 119.732 120.500 -0.183 0.000 2.090 144 R HA 0.101 4.441 4.340 -0.000 0.000 0.219 144 R C 1.129 177.157 176.300 -0.454 0.000 1.100 144 R CA 0.637 56.501 56.100 -0.392 0.000 0.991 144 R CB 0.088 29.977 30.300 -0.685 0.000 0.893 144 R HN 0.487 nan 8.270 nan 0.000 0.443 145 Y N -1.399 118.828 120.300 -0.122 0.000 2.467 145 Y HA 0.321 4.871 4.550 -0.000 0.000 0.250 145 Y C -0.333 175.275 175.900 -0.487 0.000 1.155 145 Y CA -0.403 57.514 58.100 -0.305 0.000 1.249 145 Y CB 0.458 38.639 38.460 -0.464 0.000 1.146 145 Y HN -0.128 nan 8.280 nan 0.000 0.524 146 F N 0.061 120.007 119.950 -0.006 0.000 2.598 146 F HA 0.557 5.084 4.527 -0.000 0.000 0.327 146 F C -2.274 173.595 175.800 0.115 0.000 1.057 146 F CA -3.141 54.871 58.000 0.020 0.000 0.957 146 F CB 0.896 39.801 39.000 -0.159 0.000 1.278 146 F HN -0.312 nan 8.300 nan 0.000 0.484 147 P HA 0.120 nan 4.420 nan 0.000 0.262 147 P C -0.687 176.752 177.300 0.231 0.000 1.199 147 P CA 0.098 63.353 63.100 0.257 0.000 0.763 147 P CB 0.267 32.106 31.700 0.232 0.000 0.790 148 T N -0.746 113.899 114.554 0.152 0.000 2.940 148 T HA 0.533 4.883 4.350 -0.000 0.000 0.288 148 T C -0.258 174.460 174.700 0.030 0.000 1.045 148 T CA -0.867 61.261 62.100 0.047 0.000 1.018 148 T CB 0.654 69.566 68.868 0.073 0.000 1.151 148 T HN 0.219 nan 8.240 nan 0.000 0.529 149 T N 1.788 116.326 114.554 -0.027 0.000 2.727 149 T HA 0.377 4.727 4.350 -0.000 0.000 0.295 149 T C -0.376 174.348 174.700 0.040 0.000 0.915 149 T CA -0.781 61.344 62.100 0.042 0.000 1.066 149 T CB 0.098 68.995 68.868 0.048 0.000 0.891 149 T HN 0.526 nan 8.240 nan 0.000 0.516 150 E N 2.727 122.958 120.200 0.051 0.000 2.191 150 E HA 0.482 4.832 4.350 -0.000 0.000 0.278 150 E C -0.097 176.510 176.600 0.012 0.000 0.972 150 E CA -0.865 55.555 56.400 0.034 0.000 0.804 150 E CB 1.594 31.322 29.700 0.046 0.000 1.110 150 E HN 0.339 nan 8.360 nan 0.000 0.394 169 S N 1.850 117.568 115.700 0.030 0.000 2.509 169 S HA 0.577 5.047 4.470 -0.000 0.000 0.297 169 S C -2.670 171.926 174.600 -0.006 0.000 1.118 169 S CA -1.154 57.001 58.200 -0.076 0.000 1.074 169 S CB 2.042 65.010 63.200 -0.388 0.000 1.038 169 S HN -0.245 nan 8.310 nan 0.000 0.498 170 P HA 0.072 nan 4.420 nan 0.000 0.263 170 P C 0.383 177.675 177.300 -0.013 0.000 1.195 170 P CA -0.170 62.927 63.100 -0.006 0.000 0.762 170 P CB 0.445 32.121 31.700 -0.041 0.000 0.799 171 L N 3.861 124.994 121.223 -0.149 0.000 2.209 171 L HA 0.084 4.424 4.340 -0.000 0.000 0.207 171 L C 0.635 177.105 176.870 -0.666 0.000 1.094 171 L CA 1.581 56.167 54.840 -0.422 0.000 0.790 171 L CB -0.305 41.422 42.059 -0.555 0.000 0.932 171 L HN 0.394 nan 8.230 nan 0.000 0.447 172 S N -3.552 111.888 115.700 -0.433 0.000 2.704 172 S HA 0.352 4.822 4.470 -0.000 0.000 0.296 172 S C 0.796 175.192 174.600 -0.340 0.000 1.138 172 S CA -0.643 57.373 58.200 -0.306 0.000 0.875 172 S CB 0.494 63.692 63.200 -0.003 0.000 1.151 172 S HN 0.217 nan 8.310 nan 0.000 0.500 173 H N -0.133 118.800 119.070 -0.228 0.000 2.389 173 H HA 0.174 4.730 4.556 -0.000 0.000 0.299 173 H C -0.393 174.449 175.328 -0.810 0.000 1.081 173 H CA 1.319 57.022 56.048 -0.575 0.000 1.345 173 H CB -0.098 29.159 29.762 -0.841 0.000 1.393 173 H HN 0.496 nan 8.280 nan 0.000 0.520 174 F N 1.295 121.267 119.950 0.036 0.000 2.563 174 F HA 0.211 4.737 4.527 -0.000 0.000 0.316 174 F C 0.412 176.145 175.800 -0.112 0.000 1.076 174 F CA -1.422 56.550 58.000 -0.046 0.000 0.921 174 F CB 1.464 40.413 39.000 -0.084 0.000 1.209 174 F HN -0.041 nan 8.300 nan 0.000 0.462 175 D N 1.422 121.848 120.400 0.043 0.000 2.340 175 D HA 0.380 5.020 4.640 -0.000 0.000 0.251 175 D C 0.982 177.171 176.300 -0.185 0.000 1.080 175 D CA -0.221 53.724 54.000 -0.091 0.000 0.971 175 D CB 1.725 42.448 40.800 -0.128 0.000 1.137 175 D HN 0.612 nan 8.370 nan 0.000 0.475 176 A N 1.903 124.519 122.820 -0.340 0.000 1.909 176 A HA -0.312 4.008 4.320 -0.000 0.000 0.221 176 A C 2.238 179.504 177.584 -0.529 0.000 1.223 176 A CA 1.961 53.644 52.037 -0.590 0.000 0.658 176 A CB -0.696 17.555 19.000 -1.248 0.000 0.831 176 A HN 0.720 nan 8.150 nan 0.000 0.462 177 R N -1.489 118.733 120.500 -0.464 0.000 2.081 177 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 177 R C 2.429 178.663 176.300 -0.109 0.000 1.131 177 R CA 1.559 57.550 56.100 -0.182 0.000 0.960 177 R CB -0.367 29.891 30.300 -0.070 0.000 0.856 177 R HN 0.530 nan 8.270 nan 0.000 0.436 178 R N 1.218 121.659 120.500 -0.098 0.000 2.096 178 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 178 R C 1.946 178.226 176.300 -0.035 0.000 1.127 178 R CA 1.383 57.469 56.100 -0.025 0.000 0.968 178 R CB -0.652 29.676 30.300 0.048 0.000 0.861 178 R HN 0.041 nan 8.270 nan 0.000 0.440 179 V N 0.972 120.819 119.914 -0.112 0.000 2.453 179 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 179 V C 1.669 177.674 176.094 -0.147 0.000 1.048 179 V CA 2.082 64.298 62.300 -0.140 0.000 1.049 179 V CB -0.528 31.211 31.823 -0.139 0.000 0.672 179 V HN 0.300 nan 8.190 nan 0.000 0.457 180 D N -0.410 119.841 120.400 -0.248 0.000 2.144 180 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 180 D C 1.883 177.864 176.300 -0.532 0.000 0.978 180 D CA 1.115 54.814 54.000 -0.501 0.000 0.833 180 D CB -0.229 40.009 40.800 -0.937 0.000 0.961 180 D HN 0.429 nan 8.370 nan 0.000 0.470 181 F N 1.678 121.357 119.950 -0.451 0.000 2.069 181 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 181 F C 2.414 178.130 175.800 -0.140 0.000 1.113 181 F CA 1.495 59.423 58.000 -0.120 0.000 1.214 181 F CB -0.200 38.799 39.000 -0.002 0.000 0.978 181 F HN -0.167 nan 8.300 nan 0.000 0.474 182 S N 0.672 116.341 115.700 -0.052 0.000 2.387 182 S HA -0.061 4.409 4.470 -0.000 0.000 0.226 182 S C 2.094 176.508 174.600 -0.309 0.000 1.026 182 S CA 1.086 59.177 58.200 -0.182 0.000 0.972 182 S CB -0.427 62.806 63.200 0.056 0.000 0.814 182 S HN 0.359 nan 8.310 nan 0.000 0.477 183 L N 1.130 122.215 121.223 -0.229 0.000 2.083 183 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 183 L C 2.781 179.520 176.870 -0.219 0.000 1.083 183 L CA 1.209 55.922 54.840 -0.212 0.000 0.752 183 L CB -0.705 41.263 42.059 -0.151 0.000 0.899 183 L HN 0.323 nan 8.230 nan 0.000 0.433 184 A N 0.064 122.750 122.820 -0.224 0.000 1.877 184 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 184 A C 2.323 179.722 177.584 -0.308 0.000 1.186 184 A CA 1.601 53.521 52.037 -0.195 0.000 0.620 184 A CB -0.400 18.536 19.000 -0.107 0.000 0.822 184 A HN 0.224 nan 8.150 nan 0.000 0.443 185 R N -0.407 119.779 120.500 -0.524 0.000 2.073 185 R HA 0.029 4.369 4.340 -0.000 0.000 0.234 185 R C 2.093 178.196 176.300 -0.328 0.000 1.134 185 R CA 1.148 56.863 56.100 -0.642 0.000 0.952 185 R CB -0.807 28.774 30.300 -1.198 0.000 0.850 185 R HN 0.555 nan 8.270 nan 0.000 0.433 186 L N 0.166 121.234 121.223 -0.258 0.000 2.013 186 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 186 L C 2.619 179.497 176.870 0.013 0.000 1.073 186 L CA 1.802 56.600 54.840 -0.070 0.000 0.753 186 L CB -0.311 41.601 42.059 -0.244 0.000 0.890 186 L HN 0.243 nan 8.230 nan 0.000 0.432 187 R N -1.026 119.443 120.500 -0.052 0.000 2.070 187 R HA -0.264 4.076 4.340 -0.000 0.000 0.233 187 R C 2.433 178.721 176.300 -0.021 0.000 1.137 187 R CA 1.988 58.079 56.100 -0.015 0.000 0.945 187 R CB -0.409 29.864 30.300 -0.045 0.000 0.845 187 R HN 0.394 nan 8.270 nan 0.000 0.430 188 H N -0.664 118.308 119.070 -0.164 0.000 2.289 188 H HA -0.196 4.360 4.556 -0.000 0.000 0.296 188 H C 1.529 176.824 175.328 -0.055 0.000 1.091 188 H CA 2.478 58.425 56.048 -0.169 0.000 1.274 188 H CB -0.354 29.184 29.762 -0.373 0.000 1.364 188 H HN 0.299 nan 8.280 nan 0.000 0.490 189 Y N -0.596 119.673 120.300 -0.051 0.000 2.314 189 Y HA -0.071 4.479 4.550 0.000 0.000 0.293 189 Y C 2.864 178.714 175.900 -0.083 0.000 1.129 189 Y CA 1.573 59.627 58.100 -0.077 0.000 1.201 189 Y CB -0.562 37.912 38.460 0.022 0.000 0.999 189 Y HN 0.270 nan 8.280 nan 0.000 0.541 190 T N -1.868 112.720 114.554 0.057 0.000 3.035 190 T HA 0.164 4.514 4.350 -0.000 0.000 0.259 190 T C 1.542 175.940 174.700 -0.504 0.000 1.078 190 T CA 0.969 63.012 62.100 -0.094 0.000 1.132 190 T CB -0.516 68.457 68.868 0.175 0.000 0.900 190 T HN 0.507 nan 8.240 nan 0.000 0.480 191 G N 1.858 110.257 108.800 -0.668 0.000 2.198 191 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.257 191 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.257 191 G C 0.183 174.784 174.900 -0.499 0.000 1.042 191 G CA 0.486 44.898 45.100 -1.147 0.000 0.791 191 G HN 0.551 nan 8.290 nan 0.000 0.502 192 T N 0.110 114.530 114.554 -0.224 0.000 2.900 192 T HA 0.612 4.962 4.350 -0.000 0.000 0.303 192 T C -2.964 171.747 174.700 0.019 0.000 1.142 192 T CA -0.996 61.071 62.100 -0.056 0.000 1.007 192 T CB 3.052 71.933 68.868 0.020 0.000 1.156 192 T HN -0.013 nan 8.240 nan 0.000 0.490 193 P HA 0.187 nan 4.420 nan 0.000 0.285 193 P C 1.218 178.457 177.300 -0.101 0.000 1.259 193 P CA -0.606 62.377 63.100 -0.194 0.000 0.794 193 P CB 0.621 32.025 31.700 -0.493 0.000 0.940 194 V N 0.830 120.720 119.914 -0.041 0.000 2.720 194 V HA -0.227 3.893 4.120 -0.000 0.000 0.256 194 V C 1.336 177.417 176.094 -0.022 0.000 1.082 194 V CA 1.623 63.932 62.300 0.014 0.000 1.101 194 V CB -1.429 30.274 31.823 -0.200 0.000 0.693 194 V HN 0.330 nan 8.190 nan 0.000 0.479 195 E N 0.525 120.628 120.200 -0.162 0.000 2.204 195 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 195 E C 1.959 178.572 176.600 0.022 0.000 0.990 195 E CA 1.765 58.092 56.400 -0.122 0.000 0.821 195 E CB -0.648 28.966 29.700 -0.144 0.000 0.750 195 E HN 0.878 nan 8.360 nan 0.000 0.477 196 H N -1.313 117.723 119.070 -0.056 0.000 2.548 196 H HA 0.096 4.652 4.556 -0.000 0.000 0.268 196 H C -0.137 174.915 175.328 -0.460 0.000 0.975 196 H CA -0.746 55.197 56.048 -0.174 0.000 1.195 196 H CB 0.014 29.672 29.762 -0.172 0.000 1.397 196 H HN 0.055 nan 8.280 nan 0.000 0.572 197 F N 2.746 122.430 119.950 -0.445 0.000 2.578 197 F HA -0.052 4.475 4.527 -0.000 0.000 0.376 197 F C 0.747 176.534 175.800 -0.021 0.000 1.085 197 F CA 0.057 57.873 58.000 -0.306 0.000 1.260 197 F CB 0.529 39.440 39.000 -0.148 0.000 1.095 197 F HN 0.145 nan 8.300 nan 0.000 0.573 198 Q N 5.497 125.449 119.800 0.253 0.000 2.205 198 Q HA 0.239 4.579 4.340 -0.000 0.000 0.249 198 Q C -1.614 174.496 176.000 0.183 0.000 0.948 198 Q CA -2.001 53.946 55.803 0.239 0.000 0.895 198 Q CB 0.821 29.745 28.738 0.310 0.000 1.249 198 Q HN 0.296 nan 8.270 nan 0.000 0.458 199 P HA -0.102 nan 4.420 nan 0.000 0.219 199 P C -0.498 176.490 177.300 -0.520 0.000 1.146 199 P CA 1.290 64.224 63.100 -0.277 0.000 0.808 199 P CB 0.183 31.604 31.700 -0.466 0.000 0.779 200 F N -1.077 118.951 119.950 0.130 0.000 2.388 200 F HA 0.309 4.836 4.527 -0.000 0.000 0.358 200 F C 0.229 176.073 175.800 0.074 0.000 1.122 200 F CA -1.130 56.929 58.000 0.100 0.000 1.056 200 F CB 0.813 39.877 39.000 0.106 0.000 1.155 200 F HN -0.415 nan 8.300 nan 0.000 0.461 201 V N 4.625 124.614 119.914 0.125 0.000 2.630 201 V HA 0.510 4.630 4.120 -0.000 0.000 0.305 201 V C -0.675 175.311 176.094 -0.179 0.000 1.046 201 V CA -0.774 61.502 62.300 -0.041 0.000 0.934 201 V CB 2.083 33.844 31.823 -0.103 0.000 1.003 201 V HN 0.443 nan 8.190 nan 0.000 0.451 202 L N 4.126 125.158 121.223 -0.318 0.000 2.381 202 L HA 0.631 4.971 4.340 -0.000 0.000 0.274 202 L C -1.004 175.645 176.870 -0.369 0.000 0.988 202 L CA -0.063 54.592 54.840 -0.308 0.000 0.824 202 L CB 1.481 43.373 42.059 -0.278 0.000 1.263 202 L HN 0.414 nan 8.230 nan 0.000 0.410 203 F N 1.551 121.440 119.950 -0.101 0.000 2.443 203 F HA 0.754 5.281 4.527 -0.000 0.000 0.335 203 F C 0.653 176.343 175.800 -0.183 0.000 1.104 203 F CA -0.656 57.264 58.000 -0.133 0.000 1.013 203 F CB 2.076 40.982 39.000 -0.157 0.000 1.136 203 F HN 0.467 nan 8.300 nan 0.000 0.470 204 T N -1.222 113.361 114.554 0.048 0.000 2.906 204 T HA 0.425 4.775 4.350 -0.000 0.000 0.295 204 T C -0.175 174.542 174.700 0.029 0.000 1.061 204 T CA -0.936 61.102 62.100 -0.104 0.000 1.000 204 T CB 1.775 70.540 68.868 -0.171 0.000 1.103 204 T HN 0.490 nan 8.240 nan 0.000 0.486 205 N N -0.309 118.406 118.700 0.026 0.000 2.235 205 N HA 0.193 4.933 4.740 -0.000 0.000 0.231 205 N C -1.012 174.735 175.510 0.395 0.000 1.177 205 N CA -0.568 52.555 53.050 0.122 0.000 0.874 205 N CB 0.152 38.599 38.487 -0.068 0.000 1.097 205 N HN 0.620 nan 8.380 nan 0.000 0.518 206 Y N -0.364 120.131 120.300 0.326 0.000 2.401 206 Y HA 0.380 4.931 4.550 0.000 0.000 0.330 206 Y C 1.181 177.300 175.900 0.365 0.000 1.071 206 Y CA -1.427 56.938 58.100 0.440 0.000 1.049 206 Y CB 1.507 40.394 38.460 0.710 0.000 1.239 206 Y HN -0.054 nan 8.280 nan 0.000 0.437 207 T N 4.287 118.931 114.554 0.150 0.000 2.685 207 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 207 T C 1.907 176.397 174.700 -0.349 0.000 1.034 207 T CA 2.247 64.254 62.100 -0.155 0.000 1.149 207 T CB 0.031 68.658 68.868 -0.401 0.000 0.860 207 T HN 0.659 nan 8.240 nan 0.000 0.449 208 R N -0.595 119.403 120.500 -0.837 0.000 2.200 208 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 208 R C 2.105 178.140 176.300 -0.442 0.000 1.127 208 R CA 1.170 56.845 56.100 -0.707 0.000 0.989 208 R CB -0.422 29.282 30.300 -0.994 0.000 0.869 208 R HN 0.549 nan 8.270 nan 0.000 0.459 209 Y N -0.083 120.067 120.300 -0.251 0.000 2.242 209 Y HA -0.210 4.340 4.550 -0.000 0.000 0.291 209 Y C 2.487 178.336 175.900 -0.084 0.000 1.137 209 Y CA 1.393 59.430 58.100 -0.106 0.000 1.181 209 Y CB -0.417 38.024 38.460 -0.031 0.000 0.989 209 Y HN -0.077 nan 8.280 nan 0.000 0.527 210 V N -1.517 118.423 119.914 0.043 0.000 2.453 210 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 210 V C 1.747 177.737 176.094 -0.174 0.000 1.048 210 V CA 2.140 64.370 62.300 -0.116 0.000 1.049 210 V CB -0.407 31.208 31.823 -0.348 0.000 0.672 210 V HN 0.204 nan 8.190 nan 0.000 0.457 211 D N 0.492 120.802 120.400 -0.150 0.000 2.092 211 D HA -0.206 4.434 4.640 -0.000 0.000 0.193 211 D C 2.165 178.400 176.300 -0.108 0.000 0.994 211 D CA 2.115 56.027 54.000 -0.147 0.000 0.828 211 D CB -0.245 40.455 40.800 -0.166 0.000 0.963 211 D HN 0.575 nan 8.370 nan 0.000 0.450 212 E N -0.247 119.897 120.200 -0.094 0.000 2.153 212 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 212 E C 1.780 178.411 176.600 0.052 0.000 0.988 212 E CA 0.416 56.788 56.400 -0.046 0.000 0.811 212 E CB -0.353 29.293 29.700 -0.090 0.000 0.746 212 E HN 0.238 nan 8.360 nan 0.000 0.466 213 F N -0.344 119.555 119.950 -0.085 0.000 2.098 213 F HA -0.123 4.404 4.527 -0.000 0.000 0.294 213 F C 2.060 177.861 175.800 0.002 0.000 1.107 213 F CA 1.046 59.031 58.000 -0.025 0.000 1.234 213 F CB -0.585 38.371 39.000 -0.073 0.000 1.002 213 F HN -0.123 nan 8.300 nan 0.000 0.472 214 V N 1.574 121.394 119.914 -0.157 0.000 2.332 214 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 214 V C 2.645 178.608 176.094 -0.218 0.000 1.055 214 V CA 2.316 64.448 62.300 -0.280 0.000 1.038 214 V CB -0.840 30.808 31.823 -0.291 0.000 0.651 214 V HN 0.351 nan 8.190 nan 0.000 0.450 215 R N -0.997 119.427 120.500 -0.127 0.000 2.096 215 R HA -0.284 4.056 4.340 -0.000 0.000 0.229 215 R C 2.222 178.472 176.300 -0.083 0.000 1.134 215 R CA 2.665 58.712 56.100 -0.088 0.000 0.917 215 R CB -0.695 29.579 30.300 -0.044 0.000 0.832 215 R HN 0.602 nan 8.270 nan 0.000 0.430 216 W N 1.155 122.318 121.300 -0.228 0.000 2.313 216 W HA -0.136 4.524 4.660 0.000 0.000 0.293 216 W C 1.719 178.046 176.519 -0.320 0.000 1.216 216 W CA 2.019 59.226 57.345 -0.230 0.000 1.223 216 W CB -0.592 28.747 29.460 -0.202 0.000 1.138 216 W HN 0.330 nan 8.180 nan 0.000 0.535 217 G N -0.380 108.154 108.800 -0.444 0.000 2.404 217 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.214 217 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.214 217 G C 1.390 175.971 174.900 -0.531 0.000 1.189 217 G CA 1.343 46.009 45.100 -0.722 0.000 0.789 217 G HN 0.352 nan 8.290 nan 0.000 0.533 218 C N 0.642 119.729 119.300 -0.354 0.000 2.401 218 C HA -0.075 4.385 4.460 -0.000 0.000 0.276 218 C C 3.422 178.259 174.990 -0.256 0.000 1.233 218 C CA 1.494 60.359 59.018 -0.255 0.000 1.753 218 C CB -0.832 26.802 27.740 -0.177 0.000 2.029 218 C HN 0.533 nan 8.230 nan 0.000 0.478 219 S N -0.049 115.480 115.700 -0.286 0.000 2.353 219 S HA -0.237 4.233 4.470 -0.000 0.000 0.222 219 S C 1.965 176.373 174.600 -0.320 0.000 1.035 219 S CA 1.760 59.802 58.200 -0.263 0.000 1.025 219 S CB -0.370 62.679 63.200 -0.252 0.000 0.902 219 S HN 0.605 nan 8.310 nan 0.000 0.440 220 Q N 0.929 120.417 119.800 -0.519 0.000 2.112 220 Q HA -0.066 4.274 4.340 -0.000 0.000 0.206 220 Q C 2.291 178.145 176.000 -0.244 0.000 0.987 220 Q CA 1.682 57.214 55.803 -0.452 0.000 0.858 220 Q CB -0.803 27.518 28.738 -0.696 0.000 0.905 220 Q HN 0.690 nan 8.270 nan 0.000 0.420 221 I N 0.048 120.472 120.570 -0.244 0.000 2.163 221 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 221 I C 1.918 177.961 176.117 -0.124 0.000 1.085 221 I CA 0.759 61.964 61.300 -0.160 0.000 1.347 221 I CB -0.267 37.628 38.000 -0.175 0.000 1.044 221 I HN 0.171 nan 8.210 nan 0.000 0.408 222 L N 0.276 121.420 121.223 -0.131 0.000 2.017 222 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 222 L C 1.172 177.991 176.870 -0.086 0.000 1.073 222 L CA 1.412 56.193 54.840 -0.097 0.000 0.745 222 L CB -1.153 40.849 42.059 -0.094 0.000 0.894 222 L HN 0.227 nan 8.230 nan 0.000 0.432 223 D N 0.452 120.792 120.400 -0.101 0.000 2.451 223 D HA -0.042 4.598 4.640 -0.000 0.000 0.254 223 D C -1.804 174.452 176.300 -0.073 0.000 1.204 223 D CA -1.344 52.606 54.000 -0.083 0.000 0.896 223 D CB 1.137 41.881 40.800 -0.092 0.000 1.136 223 D HN 0.050 nan 8.370 nan 0.000 0.499 224 P HA 0.004 nan 4.420 nan 0.000 0.239 224 P C 0.226 177.495 177.300 -0.052 0.000 1.184 224 P CA 0.489 63.559 63.100 -0.050 0.000 0.760 224 P CB 0.382 32.059 31.700 -0.038 0.000 0.884 225 D N -1.787 118.579 120.400 -0.056 0.000 2.355 225 D HA 0.016 4.656 4.640 -0.000 0.000 0.206 225 D C 0.719 176.972 176.300 -0.079 0.000 1.010 225 D CA 0.538 54.505 54.000 -0.056 0.000 0.875 225 D CB -0.024 40.750 40.800 -0.043 0.000 0.966 225 D HN 0.076 nan 8.370 nan 0.000 0.512 226 S N 1.348 116.993 115.700 -0.092 0.000 2.549 226 S HA 0.111 4.581 4.470 -0.000 0.000 0.279 226 S C -1.672 172.813 174.600 -0.192 0.000 1.321 226 S CA -1.146 56.974 58.200 -0.133 0.000 1.054 226 S CB 1.603 64.744 63.200 -0.098 0.000 0.899 226 S HN -0.195 nan 8.310 nan 0.000 0.497 227 P HA 0.033 nan 4.420 nan 0.000 0.225 227 P C -0.687 176.422 177.300 -0.319 0.000 1.156 227 P CA 0.601 63.498 63.100 -0.337 0.000 0.787 227 P CB -0.031 31.414 31.700 -0.425 0.000 0.802 228 Y N 0.788 121.030 120.300 -0.097 0.000 2.650 228 Y HA 0.031 4.581 4.550 -0.000 0.000 0.342 228 Y C 1.830 177.647 175.900 -0.139 0.000 1.110 228 Y CA -0.140 57.883 58.100 -0.128 0.000 1.438 228 Y CB -0.682 37.642 38.460 -0.227 0.000 1.181 228 Y HN 0.032 nan 8.280 nan 0.000 0.526 229 I N -0.498 120.082 120.570 0.017 0.000 4.181 229 I HA 0.661 4.831 4.170 -0.000 0.000 0.331 229 I C 0.550 176.618 176.117 -0.081 0.000 1.312 229 I CA -0.041 61.245 61.300 -0.024 0.000 1.146 229 I CB 0.468 38.473 38.000 0.008 0.000 1.074 229 I HN 0.426 nan 8.210 nan 0.000 0.402 230 A N 1.407 124.132 122.820 -0.158 0.000 2.609 230 A HA 0.787 5.107 4.320 -0.000 0.000 0.291 230 A C -1.905 175.389 177.584 -0.484 0.000 1.096 230 A CA -0.493 51.281 52.037 -0.438 0.000 0.684 230 A CB 1.990 20.604 19.000 -0.643 0.000 1.282 230 A HN 0.231 nan 8.150 nan 0.000 0.412 231 L N 0.901 121.721 121.223 -0.671 0.000 2.457 231 L HA 0.624 4.964 4.340 -0.000 0.000 0.266 231 L C -0.184 176.409 176.870 -0.461 0.000 0.979 231 L CA 0.108 54.696 54.840 -0.419 0.000 0.857 231 L CB 1.614 43.513 42.059 -0.267 0.000 1.213 231 L HN 0.695 nan 8.230 nan 0.000 0.418 232 S N 4.000 119.501 115.700 -0.332 0.000 2.523 232 S HA 0.575 5.045 4.470 -0.000 0.000 0.275 232 S C -0.360 174.211 174.600 -0.048 0.000 1.281 232 S CA -0.313 57.807 58.200 -0.133 0.000 1.050 232 S CB 0.048 63.312 63.200 0.108 0.000 0.937 232 S HN 0.777 nan 8.310 nan 0.000 0.492 233 C N 3.986 123.247 119.300 -0.064 0.000 2.493 233 C HA 0.794 5.254 4.460 -0.000 0.000 0.326 233 C C 0.803 175.514 174.990 -0.465 0.000 1.200 233 C CA -1.137 57.728 59.018 -0.256 0.000 1.739 233 C CB 0.542 28.340 27.740 0.097 0.000 2.300 233 C HN 1.029 nan 8.230 nan 0.000 0.500 234 A N 1.856 124.048 122.820 -1.047 0.000 2.548 234 A HA 0.470 4.790 4.320 -0.000 0.000 0.247 234 A C 1.345 178.688 177.584 -0.401 0.000 1.067 234 A CA 1.068 52.584 52.037 -0.868 0.000 0.757 234 A CB -0.690 17.537 19.000 -1.289 0.000 0.996 234 A HN 2.231 nan 8.150 nan 0.000 0.504 235 G N 1.017 109.665 108.800 -0.252 0.000 2.307 235 G HA2 0.213 4.173 3.960 -0.000 0.000 0.210 235 G HA3 0.213 4.173 3.960 -0.000 0.000 0.210 235 G C 1.385 176.294 174.900 0.016 0.000 1.005 235 G CA 0.924 46.029 45.100 0.009 0.000 0.634 235 G HN 2.634 nan 8.290 nan 0.000 0.496 236 G N -0.142 108.654 108.800 -0.007 0.000 3.134 236 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.195 236 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.195 236 G C 0.059 175.029 174.900 0.116 0.000 1.054 236 G CA 0.506 45.643 45.100 0.061 0.000 0.828 236 G HN 1.123 nan 8.290 nan 0.000 0.462 237 N N 1.020 119.778 118.700 0.097 0.000 2.217 237 N HA 0.218 4.958 4.740 -0.000 0.000 0.268 237 N C -0.464 175.150 175.510 0.173 0.000 1.290 237 N CA 0.622 53.748 53.050 0.127 0.000 0.831 237 N CB 0.194 38.740 38.487 0.099 0.000 1.057 237 N HN 0.420 nan 8.380 nan 0.000 0.481 238 W N 6.075 127.380 121.300 0.009 0.000 2.362 238 W HA 0.488 5.148 4.660 0.000 0.000 0.316 238 W C -1.498 175.014 176.519 -0.012 0.000 1.024 238 W CA -0.591 56.745 57.345 -0.016 0.000 1.270 238 W CB 0.420 29.865 29.460 -0.025 0.000 1.273 238 W HN 0.340 nan 8.180 nan 0.000 0.424 239 I N 5.918 126.267 120.570 -0.368 0.000 2.354 239 I HA 0.242 4.412 4.170 -0.000 0.000 0.292 239 I C 0.423 176.317 176.117 -0.372 0.000 0.989 239 I CA -0.082 61.070 61.300 -0.246 0.000 1.188 239 I CB 2.196 40.094 38.000 -0.169 0.000 1.342 239 I HN 0.230 nan 8.210 nan 0.000 0.457 240 T N 3.403 117.869 114.554 -0.147 0.000 2.888 240 T HA 0.544 4.894 4.350 -0.000 0.000 0.288 240 T C 1.097 175.768 174.700 -0.048 0.000 1.063 240 T CA 0.191 62.239 62.100 -0.085 0.000 1.010 240 T CB 1.751 70.683 68.868 0.106 0.000 1.214 240 T HN 0.618 nan 8.240 nan 0.000 0.533 241 A N 1.176 123.974 122.820 -0.036 0.000 1.940 241 A HA -0.080 4.240 4.320 -0.000 0.000 0.221 241 A C 1.080 178.652 177.584 -0.019 0.000 1.190 241 A CA 2.054 54.070 52.037 -0.036 0.000 0.647 241 A CB -0.623 18.362 19.000 -0.024 0.000 0.821 241 A HN 0.813 nan 8.150 nan 0.000 0.457 242 E N 0.521 120.724 120.200 0.005 0.000 2.373 242 E HA 0.328 4.678 4.350 -0.000 0.000 0.233 242 E C -1.243 175.370 176.600 0.022 0.000 1.035 242 E CA -0.259 56.148 56.400 0.011 0.000 0.930 242 E CB -0.190 29.520 29.700 0.017 0.000 1.278 242 E HN 0.126 nan 8.360 nan 0.000 0.452 243 T N 2.120 116.680 114.554 0.010 0.000 2.841 243 T HA 0.185 4.535 4.350 -0.000 0.000 0.285 243 T C -0.459 174.247 174.700 0.009 0.000 0.991 243 T CA -0.803 61.310 62.100 0.020 0.000 0.966 243 T CB 1.593 70.471 68.868 0.017 0.000 0.962 243 T HN 0.192 nan 8.240 nan 0.000 0.438 244 E N 2.294 122.504 120.200 0.016 0.000 2.265 244 E HA 0.398 4.748 4.350 -0.000 0.000 0.272 244 E C 0.517 177.122 176.600 0.010 0.000 1.067 244 E CA -0.073 56.334 56.400 0.011 0.000 0.900 244 E CB 0.558 30.266 29.700 0.014 0.000 1.017 244 E HN 1.010 nan 8.360 nan 0.000 0.431 245 A N 5.002 127.823 122.820 0.002 0.000 2.237 245 A HA -0.117 4.203 4.320 -0.000 0.000 0.281 245 A C -1.989 175.596 177.584 0.002 0.000 1.414 245 A CA -0.318 51.720 52.037 0.001 0.000 0.733 245 A CB -1.292 17.713 19.000 0.007 0.000 1.168 245 A HN 0.404 nan 8.150 nan 0.000 0.347 246 P HA 0.262 nan 4.420 nan 0.000 0.246 246 P C 0.580 177.875 177.300 -0.007 0.000 1.675 246 P CA 0.587 63.678 63.100 -0.014 0.000 0.908 246 P CB 0.343 32.020 31.700 -0.040 0.000 1.890 247 E N -0.051 120.155 120.200 0.009 0.000 2.307 247 E HA -0.030 4.320 4.350 -0.000 0.000 0.195 247 E C 0.928 177.553 176.600 0.043 0.000 0.975 247 E CA 0.604 57.015 56.400 0.018 0.000 0.878 247 E CB -0.132 29.579 29.700 0.018 0.000 0.845 247 E HN 0.203 nan 8.360 nan 0.000 0.488 248 E N 0.302 120.533 120.200 0.052 0.000 2.382 248 E HA 0.118 4.468 4.350 -0.000 0.000 0.190 248 E C 1.150 177.812 176.600 0.103 0.000 1.125 248 E CA 0.367 56.813 56.400 0.078 0.000 0.929 248 E CB -0.118 29.625 29.700 0.071 0.000 1.053 248 E HN 0.247 nan 8.360 nan 0.000 0.475 249 A N 0.416 123.290 122.820 0.090 0.000 1.898 249 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 249 A C 1.333 179.063 177.584 0.243 0.000 1.181 249 A CA 0.775 52.886 52.037 0.123 0.000 0.620 249 A CB 0.036 19.056 19.000 0.034 0.000 0.819 249 A HN 0.285 nan 8.150 nan 0.000 0.442 250 I N 0.641 121.323 120.570 0.185 0.000 3.010 250 I HA 0.099 4.269 4.170 -0.000 0.000 0.330 250 I C 0.393 176.687 176.117 0.295 0.000 1.334 250 I CA -0.338 61.124 61.300 0.271 0.000 0.945 250 I CB 0.536 38.643 38.000 0.179 0.000 2.027 250 I HN 0.183 nan 8.210 nan 0.000 0.564 251 S N 1.283 117.126 115.700 0.239 0.000 2.626 251 S HA -0.095 4.375 4.470 -0.000 0.000 0.303 251 S C 1.142 175.897 174.600 0.258 0.000 1.256 251 S CA 0.051 58.367 58.200 0.192 0.000 1.069 251 S CB 0.401 63.682 63.200 0.135 0.000 0.807 251 S HN 0.396 nan 8.310 nan 0.000 0.500 252 D N 3.428 123.984 120.400 0.260 0.000 2.219 252 D HA -0.070 4.569 4.640 -0.000 0.000 0.205 252 D C 1.610 178.085 176.300 0.292 0.000 0.970 252 D CA 0.691 54.894 54.000 0.337 0.000 0.851 252 D CB -0.172 40.761 40.800 0.222 0.000 0.943 252 D HN 0.559 nan 8.370 nan 0.000 0.488 253 L N 0.205 121.533 121.223 0.176 0.000 2.450 253 L HA -0.016 4.324 4.340 -0.000 0.000 0.224 253 L C 1.877 178.794 176.870 0.079 0.000 1.149 253 L CA 0.809 55.717 54.840 0.112 0.000 0.816 253 L CB -0.443 41.657 42.059 0.068 0.000 0.932 253 L HN -0.057 nan 8.230 nan 0.000 0.449 254 A N -1.059 121.817 122.820 0.093 0.000 1.873 254 A HA -0.200 4.120 4.320 -0.000 0.000 0.215 254 A C 2.017 179.574 177.584 -0.044 0.000 1.186 254 A CA 1.485 53.515 52.037 -0.012 0.000 0.616 254 A CB -1.054 17.838 19.000 -0.180 0.000 0.823 254 A HN 0.635 nan 8.150 nan 0.000 0.442 255 W N 0.213 121.601 121.300 0.148 0.000 2.632 255 W HA -0.030 4.630 4.660 0.000 0.000 0.248 255 W C 2.042 178.598 176.519 0.062 0.000 1.259 255 W CA 1.419 58.841 57.345 0.127 0.000 1.288 255 W CB -0.078 29.466 29.460 0.139 0.000 1.136 255 W HN 0.510 nan 8.180 nan 0.000 0.640 256 K N 0.648 121.155 120.400 0.178 0.000 2.276 256 K HA -0.025 4.295 4.320 -0.000 0.000 0.198 256 K C 1.782 178.358 176.600 -0.040 0.000 1.052 256 K CA 0.554 56.893 56.287 0.086 0.000 0.984 256 K CB 0.136 32.681 32.500 0.075 0.000 0.836 256 K HN -0.080 nan 8.250 nan 0.000 0.490 257 K N -0.392 119.897 120.400 -0.185 0.000 2.314 257 K HA 0.027 4.347 4.320 -0.000 0.000 0.198 257 K C -0.332 175.848 176.600 -0.699 0.000 1.045 257 K CA 0.544 56.553 56.287 -0.462 0.000 0.988 257 K CB 0.269 32.379 32.500 -0.651 0.000 0.783 257 K HN 0.219 nan 8.250 nan 0.000 0.484 258 H N 0.143 119.158 119.070 -0.091 0.000 2.609 258 H HA 0.203 4.759 4.556 -0.000 0.000 0.344 258 H C -0.615 174.693 175.328 -0.033 0.000 1.040 258 H CA -0.747 55.226 56.048 -0.125 0.000 1.216 258 H CB 1.510 31.154 29.762 -0.198 0.000 1.529 258 H HN -0.059 nan 8.280 nan 0.000 0.519 262 A N 1.282 123.668 122.820 -0.722 0.000 2.384 262 A HA 0.933 5.253 4.320 -0.000 0.000 0.312 262 A C -1.724 175.257 177.584 -1.005 0.000 1.113 262 A CA -0.538 51.136 52.037 -0.604 0.000 0.779 262 A CB 1.604 20.294 19.000 -0.517 0.000 1.307 262 A HN 0.448 nan 8.150 nan 0.000 0.436 263 W N 1.861 122.832 121.300 -0.549 0.000 2.884 263 W HA 0.327 4.987 4.660 -0.000 0.000 0.336 263 W C -1.095 175.173 176.519 -0.418 0.000 1.038 263 W CA -0.316 56.822 57.345 -0.344 0.000 1.247 263 W CB 1.424 30.903 29.460 0.032 0.000 1.351 263 W HN 0.715 nan 8.180 nan 0.000 0.446 264 H N 4.095 123.218 119.070 0.088 0.000 2.476 264 H HA 0.357 4.913 4.556 -0.000 0.000 0.328 264 H C -0.292 175.072 175.328 0.061 0.000 1.073 264 H CA -0.598 55.482 56.048 0.053 0.000 1.229 264 H CB 2.804 32.519 29.762 -0.079 0.000 1.432 264 H HN 0.177 nan 8.280 nan 0.000 0.477 265 L N 5.463 126.822 121.223 0.227 0.000 2.353 265 L HA 0.226 4.566 4.340 -0.000 0.000 0.269 265 L C -0.372 176.608 176.870 0.184 0.000 1.085 265 L CA -0.701 54.172 54.840 0.055 0.000 0.938 265 L CB -0.155 41.820 42.059 -0.140 0.000 1.312 265 L HN 0.415 nan 8.230 nan 0.000 0.429 266 I N 2.250 122.877 120.570 0.095 0.000 2.779 266 I HA 0.152 4.322 4.170 -0.000 0.000 0.285 266 I C 1.001 177.218 176.117 0.166 0.000 1.134 266 I CA 0.459 61.841 61.300 0.137 0.000 1.398 266 I CB 1.360 39.397 38.000 0.061 0.000 1.404 266 I HN 0.479 nan 8.210 nan 0.000 0.587 267 T N 1.268 115.913 114.554 0.152 0.000 2.916 267 T HA 0.689 5.039 4.350 -0.000 0.000 0.292 267 T C 0.824 175.565 174.700 0.069 0.000 1.064 267 T CA -0.310 61.834 62.100 0.072 0.000 1.011 267 T CB 1.603 70.476 68.868 0.009 0.000 1.152 267 T HN 0.603 nan 8.240 nan 0.000 0.510 268 A N 1.651 124.493 122.820 0.037 0.000 1.884 268 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 268 A C 1.783 179.400 177.584 0.055 0.000 1.197 268 A CA 2.258 54.322 52.037 0.045 0.000 0.637 268 A CB -1.172 17.841 19.000 0.021 0.000 0.827 268 A HN 0.997 nan 8.150 nan 0.000 0.450 269 D N -1.236 119.193 120.400 0.048 0.000 2.324 269 D HA 0.253 4.893 4.640 -0.000 0.000 0.235 269 D C 1.004 177.356 176.300 0.088 0.000 1.095 269 D CA 0.682 54.717 54.000 0.059 0.000 0.871 269 D CB -1.099 39.730 40.800 0.048 0.000 0.906 269 D HN 0.938 nan 8.370 nan 0.000 0.522 270 G N 1.243 110.106 108.800 0.106 0.000 2.338 270 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.296 270 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.296 270 G C 0.235 175.245 174.900 0.183 0.000 1.040 270 G CA -0.073 45.109 45.100 0.137 0.000 1.004 270 G HN 0.362 nan 8.290 nan 0.000 0.509 271 Q N -0.554 119.374 119.800 0.212 0.000 2.129 271 Q HA 0.331 4.671 4.340 -0.000 0.000 0.274 271 Q C 1.356 177.573 176.000 0.362 0.000 0.854 271 Q CA 0.316 56.316 55.803 0.328 0.000 1.123 271 Q CB 0.735 29.623 28.738 0.250 0.000 1.226 271 Q HN 0.612 nan 8.270 nan 0.000 0.454 272 G N 0.550 109.576 108.800 0.376 0.000 2.485 272 G HA2 0.538 4.498 3.960 -0.000 0.000 0.260 272 G HA3 0.538 4.498 3.960 -0.000 0.000 0.260 272 G C -0.097 175.108 174.900 0.508 0.000 1.459 272 G CA -0.372 45.025 45.100 0.496 0.000 1.060 272 G HN 0.222 nan 8.290 nan 0.000 0.546 273 I N -0.326 120.512 120.570 0.447 0.000 2.466 273 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 273 I C -0.504 175.805 176.117 0.321 0.000 1.026 273 I CA -0.374 61.156 61.300 0.384 0.000 1.078 273 I CB 2.448 40.669 38.000 0.369 0.000 1.249 273 I HN 0.211 nan 8.210 nan 0.000 0.429 274 T N 7.054 121.733 114.554 0.208 0.000 2.795 274 T HA 0.542 4.892 4.350 -0.000 0.000 0.282 274 T C -0.607 173.998 174.700 -0.158 0.000 0.980 274 T CA -0.326 61.821 62.100 0.080 0.000 1.012 274 T CB 1.277 70.274 68.868 0.214 0.000 0.936 274 T HN 0.351 nan 8.240 nan 0.000 0.457 275 L N 4.761 125.779 121.223 -0.342 0.000 2.349 275 L HA 0.761 5.101 4.340 -0.000 0.000 0.278 275 L C -1.325 175.443 176.870 -0.171 0.000 0.996 275 L CA -0.676 53.905 54.840 -0.431 0.000 0.825 275 L CB 1.086 42.546 42.059 -0.999 0.000 1.243 275 L HN 0.379 nan 8.230 nan 0.000 0.412 276 V N 3.583 123.471 119.914 -0.044 0.000 2.495 276 V HA 0.363 4.483 4.120 -0.000 0.000 0.298 276 V C -0.295 175.920 176.094 0.202 0.000 1.031 276 V CA -0.704 61.671 62.300 0.125 0.000 0.871 276 V CB 1.668 33.659 31.823 0.280 0.000 0.988 276 V HN 0.770 nan 8.190 nan 0.000 0.432 277 N N 3.937 122.781 118.700 0.240 0.000 2.645 277 N HA 0.266 5.006 4.740 -0.000 0.000 0.233 277 N C 0.954 176.587 175.510 0.206 0.000 1.058 277 N CA -0.470 52.744 53.050 0.273 0.000 0.942 277 N CB 0.464 39.224 38.487 0.455 0.000 1.210 277 N HN 0.764 nan 8.380 nan 0.000 0.512 278 I N 0.188 120.831 120.570 0.121 0.000 3.334 278 I HA 0.264 4.434 4.170 -0.000 0.000 0.282 278 I C 1.057 177.189 176.117 0.026 0.000 1.313 278 I CA 0.107 61.410 61.300 0.005 0.000 1.396 278 I CB -0.947 36.945 38.000 -0.179 0.000 1.054 278 I HN 0.477 nan 8.210 nan 0.000 0.495 279 G N 1.125 109.994 108.800 0.115 0.000 2.553 279 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.242 279 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.242 279 G C -0.516 174.431 174.900 0.078 0.000 1.277 279 G CA -0.111 45.069 45.100 0.133 0.000 0.910 279 G HN 0.363 nan 8.290 nan 0.000 0.576 280 V N 0.800 120.756 119.914 0.071 0.000 2.769 280 V HA 0.874 4.994 4.120 -0.000 0.000 0.312 280 V C 0.734 176.837 176.094 0.015 0.000 1.061 280 V CA 1.367 63.696 62.300 0.047 0.000 0.931 280 V CB 1.277 33.158 31.823 0.096 0.000 1.010 280 V HN 2.973 nan 8.190 nan 0.000 0.433 281 G N 5.741 114.535 108.800 -0.010 0.000 2.640 281 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.686 281 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.686 281 G C -2.840 172.019 174.900 -0.068 0.000 1.229 281 G CA -0.197 44.891 45.100 -0.021 0.000 0.796 281 G HN 0.549 nan 8.290 nan 0.000 0.654 282 P HA 0.065 nan 4.420 nan 0.000 0.220 282 P C 2.083 179.322 177.300 -0.102 0.000 1.152 282 P CA 1.499 64.538 63.100 -0.101 0.000 0.812 282 P CB 0.244 31.892 31.700 -0.086 0.000 0.792 283 S N -0.539 115.121 115.700 -0.067 0.000 2.353 283 S HA -0.206 4.264 4.470 -0.000 0.000 0.222 283 S C 1.824 176.357 174.600 -0.113 0.000 1.035 283 S CA 1.556 59.718 58.200 -0.063 0.000 1.025 283 S CB -1.175 62.009 63.200 -0.027 0.000 0.902 283 S HN 0.312 nan 8.310 nan 0.000 0.440 284 N N 0.959 119.582 118.700 -0.127 0.000 2.084 284 N HA -0.091 4.649 4.740 -0.000 0.000 0.190 284 N C 2.068 177.420 175.510 -0.263 0.000 1.030 284 N CA 0.966 53.903 53.050 -0.188 0.000 0.849 284 N CB -0.271 38.128 38.487 -0.147 0.000 1.012 284 N HN 0.387 nan 8.380 nan 0.000 0.423 285 A N 1.949 124.603 122.820 -0.276 0.000 1.892 285 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 285 A C 2.094 179.455 177.584 -0.373 0.000 1.188 285 A CA 1.661 53.458 52.037 -0.401 0.000 0.631 285 A CB -0.604 18.189 19.000 -0.345 0.000 0.822 285 A HN 0.270 nan 8.150 nan 0.000 0.447 286 K N -1.193 119.061 120.400 -0.242 0.000 2.002 286 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 286 K C 2.098 178.589 176.600 -0.181 0.000 1.048 286 K CA 1.915 58.098 56.287 -0.174 0.000 0.930 286 K CB -0.470 31.968 32.500 -0.104 0.000 0.714 286 K HN 0.441 nan 8.250 nan 0.000 0.438 287 T N 1.817 116.255 114.554 -0.195 0.000 2.665 287 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 287 T C 1.808 176.345 174.700 -0.272 0.000 1.035 287 T CA 1.574 63.542 62.100 -0.221 0.000 1.151 287 T CB -0.267 68.468 68.868 -0.222 0.000 0.862 287 T HN 0.227 nan 8.240 nan 0.000 0.438 288 I N 0.725 121.124 120.570 -0.286 0.000 2.226 288 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 288 I C 2.359 178.351 176.117 -0.208 0.000 1.100 288 I CA 0.891 62.062 61.300 -0.215 0.000 1.374 288 I CB -0.489 37.344 38.000 -0.278 0.000 1.057 288 I HN 0.296 nan 8.210 nan 0.000 0.413 289 C N 0.393 119.495 119.300 -0.330 0.000 2.435 289 C HA -0.109 4.351 4.460 -0.000 0.000 0.279 289 C C 2.352 177.309 174.990 -0.055 0.000 1.321 289 C CA 0.659 59.527 59.018 -0.250 0.000 1.752 289 C CB -1.249 26.319 27.740 -0.286 0.000 1.959 289 C HN 0.509 nan 8.230 nan 0.000 0.500 290 D N 0.019 120.330 120.400 -0.148 0.000 2.149 290 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 290 D C 1.961 177.982 176.300 -0.466 0.000 0.990 290 D CA 1.393 55.226 54.000 -0.279 0.000 0.839 290 D CB -0.355 40.235 40.800 -0.350 0.000 0.948 290 D HN 0.616 nan 8.370 nan 0.000 0.460 291 H N -0.696 118.288 119.070 -0.143 0.000 2.370 291 H HA 0.057 4.613 4.556 -0.000 0.000 0.304 291 H C 2.091 177.280 175.328 -0.232 0.000 1.055 291 H CA 0.113 56.046 56.048 -0.192 0.000 1.373 291 H CB -0.574 29.134 29.762 -0.090 0.000 1.423 291 H HN 0.065 nan 8.280 nan 0.000 0.533 292 L N 1.693 122.913 121.223 -0.005 0.000 2.187 292 L HA -0.059 4.281 4.340 -0.000 0.000 0.213 292 L C 2.386 179.292 176.870 0.060 0.000 1.100 292 L CA 1.450 56.308 54.840 0.031 0.000 0.765 292 L CB -0.959 41.234 42.059 0.224 0.000 0.904 292 L HN 0.192 nan 8.230 nan 0.000 0.437 293 A N -0.865 121.951 122.820 -0.007 0.000 1.978 293 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 293 A C 2.276 179.697 177.584 -0.272 0.000 1.170 293 A CA 1.958 53.929 52.037 -0.110 0.000 0.636 293 A CB -1.209 17.455 19.000 -0.560 0.000 0.810 293 A HN 0.491 nan 8.150 nan 0.000 0.448 294 V N -2.451 117.143 119.914 -0.533 0.000 2.913 294 V HA -0.021 4.099 4.120 -0.000 0.000 0.260 294 V C 1.783 177.787 176.094 -0.149 0.000 1.098 294 V CA 1.656 63.651 62.300 -0.507 0.000 1.121 294 V CB -0.714 30.766 31.823 -0.572 0.000 0.714 294 V HN 0.446 nan 8.190 nan 0.000 0.487 295 L N -0.187 120.971 121.223 -0.109 0.000 2.599 295 L HA 0.294 4.634 4.340 -0.000 0.000 0.230 295 L C 0.857 177.674 176.870 -0.089 0.000 1.141 295 L CA -0.137 54.680 54.840 -0.039 0.000 0.877 295 L CB -0.289 41.699 42.059 -0.119 0.000 1.009 295 L HN 0.322 nan 8.230 nan 0.000 0.447 296 R N -1.166 119.265 120.500 -0.116 0.000 3.127 296 R HA -0.144 4.196 4.340 -0.000 0.000 0.247 296 R C -2.241 173.988 176.300 -0.118 0.000 0.896 296 R CA 0.026 56.040 56.100 -0.143 0.000 0.624 296 R CB -2.157 27.951 30.300 -0.320 0.000 1.154 296 R HN 0.243 nan 8.270 nan 0.000 0.474 297 P HA 0.034 nan 4.420 nan 0.000 0.271 297 P C 0.703 177.899 177.300 -0.175 0.000 1.238 297 P CA -0.259 62.771 63.100 -0.117 0.000 0.794 297 P CB 0.543 32.224 31.700 -0.031 0.000 0.959 298 D N -0.939 119.299 120.400 -0.269 0.000 2.271 298 D HA 0.108 4.748 4.640 -0.000 0.000 0.206 298 D C 0.213 176.372 176.300 -0.235 0.000 0.967 298 D CA 0.923 54.800 54.000 -0.204 0.000 0.867 298 D CB 0.458 40.988 40.800 -0.449 0.000 0.960 298 D HN 0.076 nan 8.370 nan 0.000 0.509 299 V N 0.192 119.968 119.914 -0.230 0.000 3.088 299 V HA 0.421 4.541 4.120 -0.000 0.000 0.272 299 V C -2.189 173.910 176.094 0.008 0.000 1.611 299 V CA -0.961 61.246 62.300 -0.155 0.000 0.990 299 V CB 1.581 33.399 31.823 -0.008 0.000 1.234 299 V HN 0.134 nan 8.190 nan 0.000 0.453 300 W N 6.259 127.588 121.300 0.049 0.000 2.839 300 W HA 0.882 5.542 4.660 -0.000 0.000 0.334 300 W C -1.988 174.573 176.519 0.071 0.000 1.064 300 W CA -1.445 55.880 57.345 -0.032 0.000 1.236 300 W CB 0.668 30.081 29.460 -0.079 0.000 1.405 300 W HN 0.502 nan 8.180 nan 0.000 0.478 304 G N 3.659 112.367 108.800 -0.154 0.000 2.687 304 G HA2 0.661 4.621 3.960 -0.000 0.000 0.291 304 G HA3 0.661 4.621 3.960 -0.000 0.000 0.291 304 G C -1.034 174.007 174.900 0.236 0.000 1.420 304 G CA -0.629 44.406 45.100 -0.108 0.000 0.796 304 G HN 0.633 nan 8.290 nan 0.000 0.485 305 H N -2.372 116.885 119.070 0.311 0.000 2.508 305 H HA 0.759 5.315 4.556 -0.000 0.000 0.358 305 H C 0.542 175.892 175.328 0.038 0.000 1.212 305 H CA -0.626 55.516 56.048 0.157 0.000 1.356 305 H CB 1.186 30.853 29.762 -0.157 0.000 1.525 305 H HN 0.973 nan 8.280 nan 0.000 0.578 306 C N -0.064 119.327 119.300 0.151 0.000 3.320 306 C HA 0.874 5.334 4.460 -0.000 0.000 0.335 306 C C 0.379 175.411 174.990 0.069 0.000 1.430 306 C CA -0.475 58.601 59.018 0.095 0.000 1.271 306 C CB 1.040 28.800 27.740 0.034 0.000 1.609 306 C HN 1.245 nan 8.230 nan 0.000 0.457 307 G N 0.077 108.918 108.800 0.067 0.000 2.348 307 G HA2 0.609 4.569 3.960 -0.000 0.000 0.312 307 G HA3 0.609 4.569 3.960 -0.000 0.000 0.312 307 G C 0.084 175.007 174.900 0.039 0.000 1.126 307 G CA 0.054 45.206 45.100 0.086 0.000 0.865 307 G HN 1.585 nan 8.290 nan 0.000 0.474 308 G N 0.614 109.435 108.800 0.035 0.000 2.325 308 G HA2 0.443 4.403 3.960 -0.000 0.000 0.298 308 G HA3 0.443 4.403 3.960 -0.000 0.000 0.298 308 G C 0.650 175.584 174.900 0.055 0.000 1.134 308 G CA -0.602 44.500 45.100 0.004 0.000 0.876 308 G HN 0.550 nan 8.290 nan 0.000 0.452 309 L N 1.736 122.988 121.223 0.048 0.000 2.585 309 L HA 0.274 4.614 4.340 -0.000 0.000 0.226 309 L C 0.878 177.848 176.870 0.168 0.000 1.113 309 L CA -0.035 54.888 54.840 0.140 0.000 0.876 309 L CB -0.059 42.059 42.059 0.098 0.000 1.072 309 L HN 0.231 nan 8.230 nan 0.000 0.468 310 R N 0.720 121.240 120.500 0.033 0.000 2.346 310 R HA 0.099 4.439 4.340 -0.000 0.000 0.311 310 R C 0.947 177.112 176.300 -0.224 0.000 0.983 310 R CA -0.273 55.821 56.100 -0.011 0.000 0.880 310 R CB 1.580 31.863 30.300 -0.029 0.000 1.100 310 R HN 0.000 nan 8.270 nan 0.000 0.453 311 E N 2.285 122.349 120.200 -0.228 0.000 2.097 311 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 311 E C 0.968 177.395 176.600 -0.288 0.000 1.000 311 E CA 2.427 58.540 56.400 -0.479 0.000 0.804 311 E CB -0.122 29.576 29.700 -0.003 0.000 0.740 311 E HN 0.551 nan 8.360 nan 0.000 0.454 312 S N -0.486 115.127 115.700 -0.145 0.000 2.469 312 S HA -0.159 4.311 4.470 -0.000 0.000 0.238 312 S C 0.954 175.482 174.600 -0.120 0.000 0.998 312 S CA 0.347 58.483 58.200 -0.106 0.000 0.957 312 S CB -0.429 62.735 63.200 -0.061 0.000 0.764 312 S HN 0.375 nan 8.310 nan 0.000 0.514 313 Q N 1.020 120.732 119.800 -0.147 0.000 2.373 313 Q HA 0.609 4.949 4.340 -0.000 0.000 0.255 313 Q C -0.411 175.503 176.000 -0.144 0.000 0.980 313 Q CA -0.006 55.719 55.803 -0.129 0.000 0.882 313 Q CB 1.029 29.696 28.738 -0.118 0.000 1.249 313 Q HN 0.548 nan 8.270 nan 0.000 0.438 314 A N 2.753 125.499 122.820 -0.124 0.000 2.365 314 A HA 0.490 4.810 4.320 -0.000 0.000 0.318 314 A C -0.495 177.020 177.584 -0.116 0.000 1.091 314 A CA -0.796 51.162 52.037 -0.132 0.000 0.763 314 A CB 0.768 19.691 19.000 -0.129 0.000 1.248 314 A HN 0.775 nan 8.150 nan 0.000 0.442 315 I N 1.812 122.318 120.570 -0.108 0.000 2.821 315 I HA 0.186 4.356 4.170 -0.000 0.000 0.294 315 I C 1.474 177.586 176.117 -0.009 0.000 1.210 315 I CA 2.136 63.411 61.300 -0.043 0.000 1.430 315 I CB 0.286 38.281 38.000 -0.009 0.000 1.356 315 I HN 1.129 nan 8.210 nan 0.000 0.563 316 G N 4.194 112.987 108.800 -0.012 0.000 2.253 316 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.209 316 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.209 316 G C 0.087 174.747 174.900 -0.401 0.000 0.997 316 G CA -0.479 44.567 45.100 -0.091 0.000 0.640 316 G HN 0.556 nan 8.290 nan 0.000 0.496 317 D N 0.098 120.307 120.400 -0.319 0.000 2.361 317 D HA 0.505 5.145 4.640 -0.000 0.000 0.239 317 D C 0.153 176.143 176.300 -0.517 0.000 1.200 317 D CA 0.427 54.190 54.000 -0.395 0.000 0.915 317 D CB 0.324 41.017 40.800 -0.178 0.000 1.170 317 D HN 0.220 nan 8.370 nan 0.000 0.444 318 Y N -0.922 119.351 120.300 -0.045 0.000 2.496 318 Y HA 0.487 5.037 4.550 -0.000 0.000 0.331 318 Y C 0.218 176.096 175.900 -0.036 0.000 1.140 318 Y CA -0.944 57.119 58.100 -0.063 0.000 1.166 318 Y CB 1.452 39.874 38.460 -0.063 0.000 1.249 318 Y HN -0.090 nan 8.280 nan 0.000 0.479 319 V N 3.687 123.695 119.914 0.157 0.000 2.482 319 V HA 0.294 4.414 4.120 -0.000 0.000 0.295 319 V C -1.216 174.921 176.094 0.071 0.000 1.026 319 V CA -0.724 61.615 62.300 0.066 0.000 0.856 319 V CB 1.729 33.563 31.823 0.019 0.000 1.001 319 V HN 0.522 nan 8.190 nan 0.000 0.424 320 L N 5.375 126.623 121.223 0.040 0.000 2.265 320 L HA 0.853 5.193 4.340 -0.000 0.000 0.289 320 L C 0.552 177.398 176.870 -0.039 0.000 1.033 320 L CA 0.013 54.879 54.840 0.043 0.000 0.814 320 L CB 1.004 43.111 42.059 0.080 0.000 1.203 320 L HN 0.753 nan 8.230 nan 0.000 0.423 321 A N 3.649 126.448 122.820 -0.035 0.000 2.440 321 A HA 0.416 4.736 4.320 -0.000 0.000 0.251 321 A C 0.309 177.833 177.584 -0.101 0.000 1.089 321 A CA 0.213 52.154 52.037 -0.160 0.000 0.779 321 A CB -0.077 18.762 19.000 -0.268 0.000 1.022 321 A HN 0.984 nan 8.150 nan 0.000 0.492 322 H N -0.122 118.801 119.070 -0.246 0.000 3.058 322 H HA 0.629 5.185 4.556 -0.000 0.000 0.266 322 H C -0.246 174.954 175.328 -0.214 0.000 1.135 322 H CA -0.118 55.829 56.048 -0.169 0.000 1.174 322 H CB -0.465 29.236 29.762 -0.101 0.000 1.581 322 H HN 1.048 nan 8.280 nan 0.000 0.553 323 A N -0.031 122.717 122.820 -0.121 0.000 2.583 323 A HA 0.587 4.907 4.320 -0.000 0.000 0.292 323 A C -2.233 175.078 177.584 -0.455 0.000 1.045 323 A CA -0.847 51.042 52.037 -0.247 0.000 0.672 323 A CB 0.774 19.658 19.000 -0.193 0.000 1.283 323 A HN 0.150 nan 8.150 nan 0.000 0.419 324 Y N -0.318 119.976 120.300 -0.011 0.000 2.442 324 Y HA 0.611 5.161 4.550 -0.000 0.000 0.344 324 Y C -0.323 175.532 175.900 -0.075 0.000 0.976 324 Y CA -0.741 57.331 58.100 -0.047 0.000 1.040 324 Y CB 2.174 40.596 38.460 -0.063 0.000 1.228 324 Y HN 0.617 nan 8.280 nan 0.000 0.451 325 L N 4.194 125.443 121.223 0.042 0.000 2.270 325 L HA 0.504 4.844 4.340 -0.000 0.000 0.286 325 L C -0.294 176.559 176.870 -0.028 0.000 1.059 325 L CA -0.665 54.164 54.840 -0.018 0.000 0.839 325 L CB 0.348 42.361 42.059 -0.077 0.000 1.221 325 L HN 0.536 nan 8.230 nan 0.000 0.431 326 R N 3.583 124.066 120.500 -0.029 0.000 2.853 326 R HA 0.112 4.452 4.340 -0.000 0.000 0.238 326 R C -0.409 175.826 176.300 -0.108 0.000 1.538 326 R CA 0.065 56.121 56.100 -0.073 0.000 1.166 326 R CB -0.154 30.101 30.300 -0.075 0.000 1.201 326 R HN 0.549 nan 8.270 nan 0.000 0.606 327 D N 0.974 121.283 120.400 -0.152 0.000 2.587 327 D HA -0.032 4.608 4.640 -0.000 0.000 0.233 327 D C 0.288 176.313 176.300 -0.458 0.000 1.213 327 D CA 0.241 54.092 54.000 -0.249 0.000 0.827 327 D CB 0.552 41.274 40.800 -0.130 0.000 1.006 327 D HN 0.462 nan 8.370 nan 0.000 0.490 328 D N -1.213 118.972 120.400 -0.358 0.000 2.350 328 D HA -0.098 4.542 4.640 -0.000 0.000 0.213 328 D C 0.972 177.126 176.300 -0.244 0.000 1.031 328 D CA 0.201 54.024 54.000 -0.294 0.000 0.861 328 D CB -0.020 40.678 40.800 -0.171 0.000 0.926 328 D HN 0.080 nan 8.370 nan 0.000 0.520 329 H N -0.304 118.755 119.070 -0.019 0.000 5.313 329 H HA -0.231 4.325 4.556 -0.000 0.000 0.082 329 H C 1.906 177.222 175.328 -0.020 0.000 0.544 329 H CA 1.431 57.471 56.048 -0.013 0.000 1.119 329 H CB -1.592 28.170 29.762 -0.000 0.000 0.611 329 H HN 0.243 nan 8.280 nan 0.000 0.638 330 V N 1.250 121.212 119.914 0.079 0.000 2.511 330 V HA -0.225 3.894 4.120 -0.000 0.000 0.257 330 V C 2.222 178.320 176.094 0.006 0.000 1.088 330 V CA 2.464 64.781 62.300 0.030 0.000 1.098 330 V CB -0.362 31.453 31.823 -0.013 0.000 0.674 330 V HN 0.362 nan 8.190 nan 0.000 0.470 331 L N -1.373 119.844 121.223 -0.010 0.000 3.016 331 L HA 0.220 4.560 4.340 -0.000 0.000 0.267 331 L C 1.508 178.372 176.870 -0.010 0.000 1.182 331 L CA -0.109 54.717 54.840 -0.022 0.000 0.997 331 L CB 0.198 42.220 42.059 -0.061 0.000 1.354 331 L HN 0.174 nan 8.230 nan 0.000 0.569 332 D N 1.386 121.795 120.400 0.014 0.000 2.158 332 D HA -0.211 4.429 4.640 -0.000 0.000 0.197 332 D C 2.181 178.490 176.300 0.014 0.000 0.995 332 D CA 1.577 55.589 54.000 0.021 0.000 0.846 332 D CB 0.195 41.028 40.800 0.055 0.000 0.941 332 D HN 0.366 nan 8.370 nan 0.000 0.456 333 A N 0.293 123.122 122.820 0.015 0.000 1.855 333 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 333 A C 2.387 179.977 177.584 0.010 0.000 1.191 333 A CA 2.026 54.071 52.037 0.012 0.000 0.613 333 A CB -0.794 18.214 19.000 0.015 0.000 0.829 333 A HN 0.233 nan 8.150 nan 0.000 0.442 334 V N -3.836 116.082 119.914 0.007 0.000 3.041 334 V HA 0.287 4.407 4.120 -0.000 0.000 0.260 334 V C 0.701 176.796 176.094 0.002 0.000 1.105 334 V CA 1.019 63.322 62.300 0.005 0.000 1.125 334 V CB -0.345 31.479 31.823 0.002 0.000 0.730 334 V HN 0.333 nan 8.190 nan 0.000 0.479 335 L N 1.535 122.756 121.223 -0.004 0.000 2.534 335 L HA 0.657 4.997 4.340 -0.000 0.000 0.259 335 L C -2.856 174.007 176.870 -0.012 0.000 1.108 335 L CA -1.759 53.079 54.840 -0.002 0.000 0.905 335 L CB 1.397 43.447 42.059 -0.016 0.000 1.138 335 L HN -0.009 nan 8.230 nan 0.000 0.475 336 P HA 0.054 nan 4.420 nan 0.000 0.264 336 P C -2.074 175.216 177.300 -0.015 0.000 1.173 336 P CA -0.569 62.529 63.100 -0.003 0.000 0.761 336 P CB 0.199 31.901 31.700 0.003 0.000 0.794 337 P HA -0.176 nan 4.420 nan 0.000 0.221 337 P C 0.777 178.063 177.300 -0.023 0.000 1.145 337 P CA 1.366 64.455 63.100 -0.019 0.000 0.795 337 P CB -0.207 31.493 31.700 0.000 0.000 0.775 338 D N -1.594 118.798 120.400 -0.014 0.000 2.349 338 D HA -0.047 4.593 4.640 -0.000 0.000 0.224 338 D C 0.372 176.662 176.300 -0.017 0.000 1.029 338 D CA 0.262 54.255 54.000 -0.012 0.000 0.879 338 D CB -0.155 40.644 40.800 -0.002 0.000 0.906 338 D HN 0.094 nan 8.370 nan 0.000 0.528 339 I N 3.286 123.838 120.570 -0.030 0.000 2.352 339 I HA 0.189 4.359 4.170 -0.000 0.000 0.290 339 I C -2.051 174.008 176.117 -0.097 0.000 1.036 339 I CA -2.471 58.807 61.300 -0.036 0.000 1.336 339 I CB 0.720 38.707 38.000 -0.021 0.000 1.407 339 I HN -0.139 nan 8.210 nan 0.000 0.497 340 P HA 0.237 nan 4.420 nan 0.000 0.276 340 P C -0.718 176.438 177.300 -0.240 0.000 1.243 340 P CA -0.287 62.748 63.100 -0.108 0.000 0.768 340 P CB 1.179 32.855 31.700 -0.040 0.000 0.856 341 I N 6.194 126.626 120.570 -0.230 0.000 2.306 341 I HA 0.250 4.420 4.170 -0.000 0.000 0.288 341 I C -1.222 174.908 176.117 0.021 0.000 1.036 341 I CA -2.572 58.552 61.300 -0.294 0.000 1.221 341 I CB 0.438 38.292 38.000 -0.243 0.000 1.385 341 I HN 0.269 nan 8.210 nan 0.000 0.472 342 P HA 0.318 nan 4.420 nan 0.000 0.289 342 P C -0.348 177.094 177.300 0.237 0.000 1.299 342 P CA -0.362 62.822 63.100 0.141 0.000 0.766 342 P CB 1.070 32.848 31.700 0.130 0.000 1.226 343 S N -0.407 115.365 115.700 0.120 0.000 2.608 343 S HA 0.452 4.922 4.470 -0.000 0.000 0.291 343 S C 0.102 174.685 174.600 -0.029 0.000 1.146 343 S CA -0.570 57.678 58.200 0.080 0.000 1.043 343 S CB 0.426 63.658 63.200 0.053 0.000 1.037 343 S HN 0.221 nan 8.310 nan 0.000 0.520 344 I N 3.004 123.487 120.570 -0.144 0.000 2.291 344 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 344 I C 1.418 177.485 176.117 -0.084 0.000 1.050 344 I CA -0.593 60.608 61.300 -0.164 0.000 1.245 344 I CB -0.222 37.588 38.000 -0.316 0.000 1.405 344 I HN 0.809 nan 8.210 nan 0.000 0.478 345 A N 6.115 128.906 122.820 -0.049 0.000 1.896 345 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 345 A C 1.979 179.550 177.584 -0.022 0.000 1.206 345 A CA 2.049 54.068 52.037 -0.030 0.000 0.647 345 A CB -0.365 18.621 19.000 -0.024 0.000 0.828 345 A HN 0.682 nan 8.150 nan 0.000 0.455 346 E N -0.405 119.781 120.200 -0.025 0.000 2.058 346 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 346 E C 1.949 178.549 176.600 0.001 0.000 0.997 346 E CA 1.373 57.769 56.400 -0.007 0.000 0.801 346 E CB -0.666 29.032 29.700 -0.005 0.000 0.746 346 E HN 0.392 nan 8.360 nan 0.000 0.450 347 V N 1.271 121.171 119.914 -0.024 0.000 2.427 347 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 347 V C 2.206 178.316 176.094 0.027 0.000 1.051 347 V CA 1.557 63.854 62.300 -0.005 0.000 1.048 347 V CB -0.539 31.255 31.823 -0.048 0.000 0.666 347 V HN 0.243 nan 8.190 nan 0.000 0.456 348 Q N 0.185 119.996 119.800 0.018 0.000 2.050 348 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 348 Q C 2.437 178.480 176.000 0.073 0.000 0.980 348 Q CA 1.535 57.364 55.803 0.043 0.000 0.840 348 Q CB -0.380 28.367 28.738 0.015 0.000 0.898 348 Q HN 0.613 nan 8.270 nan 0.000 0.424 349 R N 0.530 121.060 120.500 0.050 0.000 2.080 349 R HA -0.128 4.212 4.340 -0.000 0.000 0.236 349 R C 2.370 178.744 176.300 0.122 0.000 1.137 349 R CA 1.387 57.539 56.100 0.086 0.000 0.943 349 R CB -0.594 29.737 30.300 0.051 0.000 0.846 349 R HN 0.259 nan 8.270 nan 0.000 0.431 350 A N 1.324 124.190 122.820 0.077 0.000 1.892 350 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 350 A C 2.083 179.705 177.584 0.064 0.000 1.188 350 A CA 1.361 53.435 52.037 0.063 0.000 0.631 350 A CB -0.527 18.503 19.000 0.049 0.000 0.822 350 A HN 0.112 nan 8.150 nan 0.000 0.447 351 L N -2.007 119.263 121.223 0.078 0.000 2.046 351 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 351 L C 2.368 179.284 176.870 0.076 0.000 1.077 351 L CA 1.972 56.852 54.840 0.067 0.000 0.747 351 L CB -1.703 40.408 42.059 0.087 0.000 0.896 351 L HN 0.620 nan 8.230 nan 0.000 0.432 352 Y N 1.005 121.302 120.300 -0.005 0.000 2.114 352 Y HA -0.252 4.298 4.550 -0.000 0.000 0.284 352 Y C 2.429 178.323 175.900 -0.009 0.000 1.143 352 Y CA 1.867 59.964 58.100 -0.005 0.000 1.135 352 Y CB -0.130 38.331 38.460 0.003 0.000 0.980 352 Y HN 0.264 nan 8.280 nan 0.000 0.499 353 D N 0.006 120.451 120.400 0.074 0.000 2.117 353 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 353 D C 2.253 178.507 176.300 -0.077 0.000 0.987 353 D CA 1.460 55.450 54.000 -0.018 0.000 0.829 353 D CB -0.647 40.187 40.800 0.056 0.000 0.961 353 D HN 0.472 nan 8.370 nan 0.000 0.460 354 A N 0.275 123.064 122.820 -0.052 0.000 1.972 354 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 354 A C 2.298 179.810 177.584 -0.121 0.000 1.169 354 A CA 1.807 53.802 52.037 -0.070 0.000 0.635 354 A CB -0.686 18.282 19.000 -0.054 0.000 0.810 354 A HN 0.212 nan 8.150 nan 0.000 0.446 355 T N -0.391 114.062 114.554 -0.168 0.000 2.904 355 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 355 T C 1.890 176.477 174.700 -0.187 0.000 1.059 355 T CA 1.435 63.405 62.100 -0.216 0.000 1.137 355 T CB -0.055 68.673 68.868 -0.233 0.000 0.879 355 T HN 0.522 nan 8.240 nan 0.000 0.467 356 K N 0.825 121.089 120.400 -0.227 0.000 1.984 356 K HA 0.077 4.397 4.320 -0.000 0.000 0.209 356 K C 2.245 178.787 176.600 -0.097 0.000 1.046 356 K CA 0.988 57.166 56.287 -0.181 0.000 0.934 356 K CB -0.378 32.002 32.500 -0.201 0.000 0.717 356 K HN 0.234 nan 8.250 nan 0.000 0.438 357 L N 0.766 121.941 121.223 -0.081 0.000 1.971 357 L HA -0.227 4.113 4.340 -0.000 0.000 0.215 357 L C 2.395 179.241 176.870 -0.040 0.000 1.072 357 L CA 1.246 56.058 54.840 -0.047 0.000 0.758 357 L CB -0.699 41.338 42.059 -0.036 0.000 0.889 357 L HN 0.020 nan 8.230 nan 0.000 0.433 358 V N -1.473 118.409 119.914 -0.053 0.000 2.667 358 V HA -0.169 3.951 4.120 -0.000 0.000 0.252 358 V C 2.224 178.306 176.094 -0.021 0.000 1.065 358 V CA 1.641 63.916 62.300 -0.042 0.000 1.083 358 V CB -0.048 31.735 31.823 -0.067 0.000 0.692 358 V HN 0.393 nan 8.190 nan 0.000 0.468 359 S N -0.914 114.771 115.700 -0.025 0.000 2.710 359 S HA 0.329 4.799 4.470 -0.000 0.000 0.224 359 S C 1.431 176.043 174.600 0.020 0.000 0.948 359 S CA 0.734 58.951 58.200 0.029 0.000 0.949 359 S CB -0.679 62.556 63.200 0.058 0.000 0.778 359 S HN 0.883 nan 8.310 nan 0.000 0.498 360 G N 2.243 111.044 108.800 0.002 0.000 3.377 360 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.304 360 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.304 360 G C -0.121 174.775 174.900 -0.006 0.000 1.366 360 G CA -0.045 45.056 45.100 0.002 0.000 1.020 360 G HN 0.599 nan 8.290 nan 0.000 0.621 361 R N 2.938 123.436 120.500 -0.002 0.000 2.345 361 R HA 0.327 4.667 4.340 -0.000 0.000 0.331 361 R C -1.476 174.813 176.300 -0.019 0.000 1.067 361 R CA -0.564 55.532 56.100 -0.006 0.000 0.962 361 R CB 0.857 31.158 30.300 0.001 0.000 0.987 361 R HN 0.461 nan 8.270 nan 0.000 0.451 362 P HA 0.183 nan 4.420 nan 0.000 0.343 362 P C 0.668 177.958 177.300 -0.017 0.000 1.358 362 P CA 0.288 63.366 63.100 -0.037 0.000 0.802 362 P CB 0.372 32.054 31.700 -0.029 0.000 1.886 363 G N 0.511 109.309 108.800 -0.003 0.000 2.543 363 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.286 363 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.286 363 G C 0.626 175.548 174.900 0.037 0.000 1.153 363 G CA 0.776 45.888 45.100 0.020 0.000 0.968 363 G HN 0.717 nan 8.290 nan 0.000 0.544 364 E N 1.263 121.484 120.200 0.035 0.000 2.562 364 E HA 0.197 4.547 4.350 -0.000 0.000 0.214 364 E C 1.614 178.235 176.600 0.035 0.000 0.979 364 E CA 1.006 57.436 56.400 0.051 0.000 1.002 364 E CB 0.029 29.757 29.700 0.047 0.000 1.048 364 E HN 0.775 nan 8.360 nan 0.000 0.488 365 E N 1.407 121.618 120.200 0.018 0.000 2.204 365 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 365 E C 2.196 178.801 176.600 0.008 0.000 0.989 365 E CA 1.625 58.032 56.400 0.011 0.000 0.824 365 E CB -0.221 29.483 29.700 0.005 0.000 0.756 365 E HN 0.259 nan 8.360 nan 0.000 0.477 366 V N 0.060 119.970 119.914 -0.006 0.000 2.453 366 V HA -0.284 3.836 4.120 -0.000 0.000 0.252 366 V C 1.891 177.997 176.094 0.020 0.000 1.068 366 V CA 1.704 63.991 62.300 -0.022 0.000 1.070 366 V CB -0.551 31.196 31.823 -0.128 0.000 0.664 366 V HN 0.088 nan 8.190 nan 0.000 0.461 367 K N -0.027 120.399 120.400 0.044 0.000 2.520 367 K HA -0.146 4.174 4.320 -0.000 0.000 0.197 367 K C 2.118 178.735 176.600 0.029 0.000 1.043 367 K CA 1.594 57.914 56.287 0.054 0.000 0.944 367 K CB -0.134 32.400 32.500 0.057 0.000 0.770 367 K HN 0.713 nan 8.250 nan 0.000 0.480 368 Q N -1.231 118.580 119.800 0.018 0.000 2.352 368 Q HA 0.016 4.356 4.340 -0.000 0.000 0.212 368 Q C 1.593 177.590 176.000 -0.004 0.000 0.888 368 Q CA 0.316 56.121 55.803 0.003 0.000 0.934 368 Q CB 0.528 29.267 28.738 0.001 0.000 1.093 368 Q HN 0.015 nan 8.270 nan 0.000 0.523 369 R N -0.165 120.343 120.500 0.014 0.000 2.287 369 R HA 0.203 4.543 4.340 -0.000 0.000 0.197 369 R C -0.380 175.949 176.300 0.049 0.000 0.900 369 R CA 0.143 56.250 56.100 0.012 0.000 1.052 369 R CB 0.581 30.912 30.300 0.052 0.000 1.117 369 R HN 0.061 nan 8.270 nan 0.000 0.568 370 L N 0.943 122.213 121.223 0.079 0.000 2.329 370 L HA 0.627 4.967 4.340 -0.000 0.000 0.279 370 L C -1.301 175.610 176.870 0.069 0.000 1.014 370 L CA -0.747 54.159 54.840 0.110 0.000 0.814 370 L CB 1.622 43.749 42.059 0.112 0.000 1.257 370 L HN -0.026 nan 8.230 nan 0.000 0.424 371 R N 2.190 122.720 120.500 0.050 0.000 2.532 371 R HA 0.637 4.977 4.340 -0.000 0.000 0.297 371 R C -1.456 174.827 176.300 -0.028 0.000 0.984 371 R CA -0.270 55.832 56.100 0.003 0.000 0.884 371 R CB 1.700 31.984 30.300 -0.027 0.000 1.182 371 R HN 0.716 nan 8.270 nan 0.000 0.442 372 T N 2.819 117.332 114.554 -0.069 0.000 2.749 372 T HA 0.779 5.129 4.350 -0.000 0.000 0.287 372 T C -0.319 174.139 174.700 -0.404 0.000 0.970 372 T CA 0.055 62.052 62.100 -0.171 0.000 0.980 372 T CB 1.384 70.186 68.868 -0.111 0.000 0.924 372 T HN 0.756 nan 8.240 nan 0.000 0.456 373 G N 1.746 110.191 108.800 -0.593 0.000 2.561 373 G HA2 0.507 4.467 3.960 -0.000 0.000 0.310 373 G HA3 0.507 4.467 3.960 -0.000 0.000 0.310 373 G C -1.065 173.495 174.900 -0.568 0.000 1.292 373 G CA -0.656 43.953 45.100 -0.820 0.000 0.811 373 G HN 0.512 nan 8.290 nan 0.000 0.482 374 T N 0.510 114.962 114.554 -0.171 0.000 2.817 374 T HA 0.536 4.886 4.350 -0.000 0.000 0.293 374 T C -0.046 174.566 174.700 -0.146 0.000 0.964 374 T CA -0.066 62.011 62.100 -0.037 0.000 1.085 374 T CB 1.299 70.193 68.868 0.044 0.000 0.921 374 T HN 0.447 nan 8.240 nan 0.000 0.502 375 V N 4.154 123.961 119.914 -0.178 0.000 2.547 375 V HA 0.430 4.550 4.120 -0.000 0.000 0.299 375 V C 0.002 176.018 176.094 -0.130 0.000 1.040 375 V CA -0.801 61.410 62.300 -0.150 0.000 0.913 375 V CB 1.981 33.757 31.823 -0.078 0.000 0.992 375 V HN 0.648 nan 8.190 nan 0.000 0.449 376 V N 3.294 123.062 119.914 -0.244 0.000 2.394 376 V HA 0.400 4.520 4.120 -0.000 0.000 0.282 376 V C 0.308 176.273 176.094 -0.214 0.000 1.031 376 V CA -0.204 61.925 62.300 -0.285 0.000 0.881 376 V CB 1.615 33.084 31.823 -0.590 0.000 0.982 376 V HN 0.964 nan 8.190 nan 0.000 0.451 377 T N 3.779 118.254 114.554 -0.132 0.000 2.771 377 T HA 0.502 4.852 4.350 -0.000 0.000 0.281 377 T C -0.027 174.586 174.700 -0.145 0.000 0.982 377 T CA -0.155 61.873 62.100 -0.120 0.000 0.978 377 T CB 1.443 70.255 68.868 -0.094 0.000 0.930 377 T HN 0.799 nan 8.240 nan 0.000 0.447 378 T N 0.977 115.452 114.554 -0.132 0.000 2.930 378 T HA 0.416 4.766 4.350 -0.000 0.000 0.290 378 T C -0.120 174.549 174.700 -0.052 0.000 1.052 378 T CA -0.837 61.201 62.100 -0.102 0.000 1.017 378 T CB 1.279 70.111 68.868 -0.059 0.000 1.137 378 T HN 0.621 nan 8.240 nan 0.000 0.511 379 D N 0.967 121.344 120.400 -0.039 0.000 2.395 379 D HA 0.144 4.784 4.640 -0.000 0.000 0.213 379 D C -0.135 176.221 176.300 0.093 0.000 1.110 379 D CA -0.208 53.804 54.000 0.020 0.000 0.835 379 D CB 0.230 41.046 40.800 0.028 0.000 0.965 379 D HN 0.350 nan 8.370 nan 0.000 0.505 380 D N 1.000 121.482 120.400 0.137 0.000 2.473 380 D HA 0.153 4.793 4.640 -0.000 0.000 0.226 380 D C 1.211 177.671 176.300 0.267 0.000 1.089 380 D CA -0.545 53.571 54.000 0.193 0.000 0.883 380 D CB 1.155 42.093 40.800 0.231 0.000 1.029 380 D HN -0.091 nan 8.370 nan 0.000 0.517 381 R N 2.897 123.511 120.500 0.190 0.000 2.159 381 R HA -0.012 4.328 4.340 -0.000 0.000 0.237 381 R C 0.214 176.604 176.300 0.150 0.000 1.131 381 R CA 1.093 57.311 56.100 0.196 0.000 0.982 381 R CB 0.126 30.494 30.300 0.113 0.000 0.868 381 R HN 0.206 nan 8.270 nan 0.000 0.453 382 N N 0.995 119.744 118.700 0.081 0.000 2.671 382 N HA -0.009 4.731 4.740 -0.000 0.000 0.303 382 N C 0.222 175.689 175.510 -0.072 0.000 1.351 382 N CA -0.019 52.993 53.050 -0.064 0.000 0.991 382 N CB 0.143 38.603 38.487 -0.045 0.000 1.307 382 N HN 0.423 nan 8.380 nan 0.000 0.512 383 W N 0.585 121.922 121.300 0.063 0.000 2.421 383 W HA -0.062 4.598 4.660 -0.000 0.000 0.270 383 W C 0.506 177.069 176.519 0.073 0.000 1.233 383 W CA 0.303 57.697 57.345 0.082 0.000 1.226 383 W CB -0.579 28.964 29.460 0.138 0.000 1.121 383 W HN 0.071 nan 8.180 nan 0.000 0.579 384 E N 1.527 121.157 120.200 -0.950 0.000 2.160 384 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 384 E C 2.236 178.669 176.600 -0.278 0.000 0.991 384 E CA 1.858 57.768 56.400 -0.815 0.000 0.810 384 E CB -0.741 28.440 29.700 -0.865 0.000 0.742 384 E HN 0.287 nan 8.360 nan 0.000 0.466 385 L N 0.047 121.157 121.223 -0.189 0.000 2.549 385 L HA -0.046 4.294 4.340 -0.000 0.000 0.229 385 L C 1.215 178.073 176.870 -0.020 0.000 1.158 385 L CA 0.802 55.592 54.840 -0.084 0.000 0.842 385 L CB -0.088 41.934 42.059 -0.062 0.000 0.952 385 L HN -0.003 nan 8.230 nan 0.000 0.452 386 R N -2.048 118.465 120.500 0.022 0.000 2.698 386 R HA 0.052 4.392 4.340 -0.000 0.000 0.422 386 R C 0.808 177.149 176.300 0.069 0.000 1.073 386 R CA -0.245 55.882 56.100 0.046 0.000 1.054 386 R CB 0.288 30.626 30.300 0.064 0.000 1.373 386 R HN 0.030 nan 8.270 nan 0.000 0.593 387 Y N 2.153 122.426 120.300 -0.045 0.000 2.081 387 Y HA -0.336 4.214 4.550 -0.000 0.000 0.280 387 Y C 2.365 178.198 175.900 -0.111 0.000 1.163 387 Y CA 2.297 60.360 58.100 -0.061 0.000 1.135 387 Y CB -0.313 38.109 38.460 -0.063 0.000 0.970 387 Y HN 0.153 nan 8.280 nan 0.000 0.498 388 S N 0.420 115.930 115.700 -0.318 0.000 2.380 388 S HA -0.313 4.157 4.470 -0.000 0.000 0.229 388 S C 2.256 176.664 174.600 -0.321 0.000 1.043 388 S CA 1.562 59.535 58.200 -0.379 0.000 1.038 388 S CB -1.424 61.677 63.200 -0.165 0.000 0.872 388 S HN 0.570 nan 8.310 nan 0.000 0.456 389 A N 1.141 123.843 122.820 -0.197 0.000 2.015 389 A HA 0.075 4.395 4.320 -0.000 0.000 0.219 389 A C 2.376 179.863 177.584 -0.162 0.000 1.163 389 A CA 1.646 53.604 52.037 -0.132 0.000 0.646 389 A CB -0.757 18.209 19.000 -0.056 0.000 0.806 389 A HN 0.547 nan 8.150 nan 0.000 0.448 390 S N -0.814 114.727 115.700 -0.265 0.000 2.456 390 S HA 0.235 4.705 4.470 -0.000 0.000 0.224 390 S C 2.278 176.571 174.600 -0.512 0.000 1.035 390 S CA 0.591 58.594 58.200 -0.328 0.000 0.940 390 S CB -0.245 62.702 63.200 -0.422 0.000 0.799 390 S HN 0.777 nan 8.310 nan 0.000 0.508 391 A N 2.113 124.478 122.820 -0.759 0.000 1.929 391 A HA -0.233 4.087 4.320 -0.000 0.000 0.221 391 A C 2.077 179.546 177.584 -0.192 0.000 1.211 391 A CA 1.999 53.647 52.037 -0.647 0.000 0.657 391 A CB -1.023 17.452 19.000 -0.876 0.000 0.827 391 A HN 0.449 nan 8.150 nan 0.000 0.462 392 L N -0.430 120.703 121.223 -0.150 0.000 1.970 392 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 392 L C 2.546 179.444 176.870 0.046 0.000 1.071 392 L CA 2.520 57.337 54.840 -0.038 0.000 0.751 392 L CB -0.564 41.471 42.059 -0.040 0.000 0.889 392 L HN 0.411 nan 8.230 nan 0.000 0.432 393 R N -1.678 118.870 120.500 0.081 0.000 2.096 393 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 393 R C 2.186 178.634 176.300 0.247 0.000 1.127 393 R CA 1.479 57.666 56.100 0.145 0.000 0.968 393 R CB -0.534 29.859 30.300 0.155 0.000 0.861 393 R HN 0.267 nan 8.270 nan 0.000 0.440 394 F N 1.335 121.282 119.950 -0.004 0.000 2.095 394 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 394 F C 2.274 178.088 175.800 0.023 0.000 1.104 394 F CA 1.114 59.122 58.000 0.014 0.000 1.232 394 F CB -0.935 38.108 39.000 0.072 0.000 0.987 394 F HN 0.158 nan 8.300 nan 0.000 0.475 395 N N 0.215 119.059 118.700 0.239 0.000 2.080 395 N HA -0.170 4.570 4.740 -0.000 0.000 0.189 395 N C 2.014 177.577 175.510 0.087 0.000 1.036 395 N CA 0.790 53.923 53.050 0.137 0.000 0.846 395 N CB -0.261 38.286 38.487 0.101 0.000 1.015 395 N HN 0.116 nan 8.380 nan 0.000 0.423 396 L N 1.512 122.781 121.223 0.077 0.000 2.129 396 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 396 L C 2.236 179.129 176.870 0.039 0.000 1.087 396 L CA 1.757 56.627 54.840 0.050 0.000 0.757 396 L CB -0.758 41.328 42.059 0.045 0.000 0.896 396 L HN 0.317 nan 8.230 nan 0.000 0.434 397 S N -1.652 114.072 115.700 0.041 0.000 2.577 397 S HA 0.085 4.555 4.470 -0.000 0.000 0.219 397 S C 0.738 175.343 174.600 0.009 0.000 0.962 397 S CA -0.489 57.719 58.200 0.013 0.000 0.921 397 S CB -0.103 63.090 63.200 -0.012 0.000 0.789 397 S HN 0.428 nan 8.310 nan 0.000 0.497 398 R N 0.526 121.042 120.500 0.026 0.000 3.516 398 R HA -0.147 4.193 4.340 -0.000 0.000 0.271 398 R C 0.407 176.702 176.300 -0.009 0.000 1.098 398 R CA 0.762 56.877 56.100 0.025 0.000 0.732 398 R CB -3.040 27.279 30.300 0.033 0.000 1.152 398 R HN 0.749 nan 8.270 nan 0.000 0.455 399 A N 0.070 122.861 122.820 -0.049 0.000 2.561 399 A HA 0.191 4.511 4.320 -0.000 0.000 0.234 399 A C 1.415 178.934 177.584 -0.108 0.000 1.055 399 A CA 0.682 52.631 52.037 -0.147 0.000 0.756 399 A CB 0.676 19.465 19.000 -0.352 0.000 0.986 399 A HN 0.187 nan 8.150 nan 0.000 0.505 400 V N 1.189 121.023 119.914 -0.133 0.000 3.572 400 V HA 0.535 4.655 4.120 -0.000 0.000 0.260 400 V C 0.810 176.843 176.094 -0.101 0.000 1.324 400 V CA 1.518 63.759 62.300 -0.098 0.000 1.068 400 V CB 0.031 31.787 31.823 -0.112 0.000 0.837 400 V HN 1.445 nan 8.190 nan 0.000 0.450 401 A N -0.231 122.500 122.820 -0.149 0.000 2.610 401 A HA 0.771 5.091 4.320 -0.000 0.000 0.291 401 A C -1.717 175.732 177.584 -0.226 0.000 1.086 401 A CA -0.374 51.583 52.037 -0.134 0.000 0.677 401 A CB 1.751 20.703 19.000 -0.080 0.000 1.278 401 A HN 0.171 nan 8.150 nan 0.000 0.414 402 I N 1.349 121.795 120.570 -0.208 0.000 2.533 402 I HA 0.552 4.722 4.170 -0.000 0.000 0.290 402 I C -1.646 174.379 176.117 -0.154 0.000 1.056 402 I CA -0.361 60.755 61.300 -0.307 0.000 1.057 402 I CB 1.659 39.303 38.000 -0.594 0.000 1.240 402 I HN 0.951 nan 8.210 nan 0.000 0.423 406 S N 1.391 117.038 115.700 -0.087 0.000 2.432 406 S HA -0.377 4.093 4.470 -0.000 0.000 0.266 406 S C 2.098 176.515 174.600 -0.305 0.000 1.076 406 S CA 2.405 60.580 58.200 -0.041 0.000 1.320 406 S CB -0.801 62.508 63.200 0.183 0.000 1.222 406 S HN 0.486 nan 8.310 nan 0.000 0.439 407 A N 0.648 123.249 122.820 -0.364 0.000 1.948 407 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 407 A C 2.333 179.623 177.584 -0.491 0.000 1.177 407 A CA 2.429 54.069 52.037 -0.661 0.000 0.636 407 A CB -1.453 17.371 19.000 -0.294 0.000 0.815 407 A HN 0.604 nan 8.150 nan 0.000 0.449 408 T N 0.436 114.797 114.554 -0.322 0.000 2.708 408 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 408 T C 1.806 176.335 174.700 -0.286 0.000 1.037 408 T CA 1.407 63.346 62.100 -0.270 0.000 1.146 408 T CB -0.299 68.432 68.868 -0.228 0.000 0.865 408 T HN 0.315 nan 8.240 nan 0.000 0.435 409 I N 1.979 122.365 120.570 -0.307 0.000 2.127 409 I HA -0.159 4.011 4.170 -0.000 0.000 0.241 409 I C 2.967 179.019 176.117 -0.108 0.000 1.075 409 I CA 1.320 62.461 61.300 -0.266 0.000 1.334 409 I CB -1.750 36.123 38.000 -0.210 0.000 1.040 409 I HN 0.200 nan 8.210 nan 0.000 0.405 410 A N 1.020 123.637 122.820 -0.338 0.000 1.865 410 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 410 A C 2.600 179.717 177.584 -0.778 0.000 1.191 410 A CA 2.609 54.215 52.037 -0.718 0.000 0.623 410 A CB -1.076 17.336 19.000 -0.980 0.000 0.826 410 A HN 0.434 nan 8.150 nan 0.000 0.444 411 A N -1.323 121.190 122.820 -0.512 0.000 1.908 411 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 411 A C 2.136 179.620 177.584 -0.167 0.000 1.181 411 A CA 1.844 53.688 52.037 -0.322 0.000 0.627 411 A CB -0.553 18.288 19.000 -0.265 0.000 0.818 411 A HN 0.557 nan 8.150 nan 0.000 0.445 412 Q N -0.726 119.012 119.800 -0.103 0.000 2.124 412 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 412 Q C 2.265 178.436 176.000 0.284 0.000 0.977 412 Q CA 1.526 57.357 55.803 0.046 0.000 0.850 412 Q CB -0.872 27.991 28.738 0.209 0.000 0.901 412 Q HN 0.674 nan 8.270 nan 0.000 0.429 413 G N -0.038 109.000 108.800 0.397 0.000 2.421 413 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.216 413 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.216 413 G C 1.384 176.385 174.900 0.167 0.000 1.171 413 G CA 0.881 46.179 45.100 0.330 0.000 0.775 413 G HN 0.404 nan 8.290 nan 0.000 0.543 414 Y N 1.575 121.780 120.300 -0.158 0.000 2.097 414 Y HA -0.127 4.423 4.550 0.000 0.000 0.282 414 Y C 3.047 178.894 175.900 -0.089 0.000 1.152 414 Y CA 2.078 60.166 58.100 -0.021 0.000 1.136 414 Y CB -0.165 38.212 38.460 -0.138 0.000 0.975 414 Y HN 0.033 nan 8.280 nan 0.000 0.498 415 R N -0.953 119.469 120.500 -0.130 0.000 2.105 415 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 415 R C 1.268 177.288 176.300 -0.466 0.000 1.135 415 R CA 1.608 57.460 56.100 -0.414 0.000 0.967 415 R CB -0.535 29.355 30.300 -0.683 0.000 0.861 415 R HN 0.358 nan 8.270 nan 0.000 0.442 416 F N 0.147 120.098 119.950 0.002 0.000 2.641 416 F HA 0.251 4.778 4.527 0.000 0.000 0.302 416 F C 0.150 175.814 175.800 -0.228 0.000 1.098 416 F CA -0.650 57.306 58.000 -0.073 0.000 1.318 416 F CB 0.071 39.141 39.000 0.116 0.000 1.035 416 F HN -0.212 nan 8.300 nan 0.000 0.551 417 R N -0.249 120.206 120.500 -0.074 0.000 3.267 417 R HA -0.125 4.215 4.340 -0.000 0.000 0.254 417 R C -1.439 174.796 176.300 -0.107 0.000 0.993 417 R CA 0.095 56.141 56.100 -0.090 0.000 0.670 417 R CB -2.522 27.711 30.300 -0.111 0.000 1.125 417 R HN 0.057 nan 8.270 nan 0.000 0.434 418 V N 0.686 120.503 119.914 -0.161 0.000 2.376 418 V HA 0.370 4.489 4.120 -0.000 0.000 0.287 418 V C -1.946 173.954 176.094 -0.323 0.000 1.015 418 V CA -2.191 59.868 62.300 -0.402 0.000 0.834 418 V CB 2.253 33.498 31.823 -0.964 0.000 1.001 418 V HN 0.014 nan 8.190 nan 0.000 0.428 419 P HA 0.097 nan 4.420 nan 0.000 0.264 419 P C -1.298 175.873 177.300 -0.216 0.000 1.179 419 P CA 0.541 63.443 63.100 -0.330 0.000 0.763 419 P CB 0.085 31.556 31.700 -0.383 0.000 0.806 420 Y N 0.224 120.504 120.300 -0.034 0.000 2.615 420 Y HA 0.897 5.447 4.550 -0.000 0.000 0.341 420 Y C -0.214 175.797 175.900 0.184 0.000 1.089 420 Y CA -1.428 56.754 58.100 0.136 0.000 1.049 420 Y CB 1.061 39.685 38.460 0.274 0.000 1.296 420 Y HN 0.578 nan 8.280 nan 0.000 0.470 421 G N -0.184 108.865 108.800 0.415 0.000 2.673 421 G HA2 0.533 4.493 3.960 -0.000 0.000 0.292 421 G HA3 0.533 4.493 3.960 -0.000 0.000 0.292 421 G C -1.975 173.128 174.900 0.339 0.000 1.450 421 G CA -1.046 44.244 45.100 0.317 0.000 0.837 421 G HN 0.675 nan 8.290 nan 0.000 0.505 422 T N 0.688 115.425 114.554 0.306 0.000 2.840 422 T HA 0.533 4.883 4.350 -0.000 0.000 0.287 422 T C -1.128 173.683 174.700 0.185 0.000 0.991 422 T CA -0.291 61.967 62.100 0.262 0.000 0.964 422 T CB 1.463 70.539 68.868 0.346 0.000 0.954 422 T HN 0.564 nan 8.240 nan 0.000 0.438 423 L N 5.284 126.616 121.223 0.182 0.000 2.442 423 L HA 0.556 4.896 4.340 -0.000 0.000 0.261 423 L C -1.072 175.986 176.870 0.314 0.000 1.000 423 L CA -0.420 54.536 54.840 0.193 0.000 0.882 423 L CB 0.349 42.499 42.059 0.153 0.000 1.207 423 L HN 0.580 nan 8.230 nan 0.000 0.443 424 L N 2.611 123.979 121.223 0.241 0.000 2.431 424 L HA 0.548 4.888 4.340 -0.000 0.000 0.260 424 L C -0.218 176.771 176.870 0.199 0.000 1.098 424 L CA -0.725 54.273 54.840 0.264 0.000 0.800 424 L CB 1.545 43.690 42.059 0.143 0.000 1.210 424 L HN 0.586 nan 8.230 nan 0.000 0.465 425 C N 1.293 120.708 119.300 0.192 0.000 2.364 425 C HA 0.509 4.969 4.460 -0.000 0.000 0.324 425 C C 0.105 175.162 174.990 0.112 0.000 1.234 425 C CA -0.621 58.433 59.018 0.061 0.000 1.417 425 C CB 0.796 28.556 27.740 0.035 0.000 2.101 425 C HN 0.494 nan 8.230 nan 0.000 0.466 426 V N 7.072 126.985 119.914 -0.001 0.000 2.458 426 V HA 0.109 4.229 4.120 -0.000 0.000 0.287 426 V C 1.397 177.467 176.094 -0.040 0.000 1.009 426 V CA 1.185 63.472 62.300 -0.022 0.000 1.091 426 V CB 0.708 32.497 31.823 -0.055 0.000 0.960 426 V HN 1.055 nan 8.190 nan 0.000 0.476 427 S N 2.086 117.676 115.700 -0.183 0.000 2.540 427 S HA 0.169 4.639 4.470 -0.000 0.000 0.218 427 S C 0.282 174.756 174.600 -0.209 0.000 0.977 427 S CA 0.166 58.097 58.200 -0.449 0.000 0.918 427 S CB -0.044 62.516 63.200 -1.067 0.000 0.806 427 S HN 0.958 nan 8.310 nan 0.000 0.496 428 D N -0.245 120.093 120.400 -0.103 0.000 2.913 428 D HA 0.134 4.774 4.640 -0.000 0.000 0.293 428 D C -1.944 174.353 176.300 -0.005 0.000 1.238 428 D CA -0.622 53.347 54.000 -0.052 0.000 0.738 428 D CB 0.433 41.195 40.800 -0.063 0.000 1.254 428 D HN 0.118 nan 8.370 nan 0.000 0.429 429 K N 0.762 121.172 120.400 0.017 0.000 2.579 429 K HA 0.371 4.691 4.320 -0.000 0.000 0.225 429 K C -2.161 174.506 176.600 0.112 0.000 0.992 429 K CA -1.625 54.707 56.287 0.076 0.000 1.018 429 K CB 2.350 34.870 32.500 0.033 0.000 1.249 429 K HN 0.032 nan 8.250 nan 0.000 0.489 430 P HA -0.183 nan 4.420 nan 0.000 0.216 430 P C 0.705 177.989 177.300 -0.026 0.000 1.150 430 P CA 0.912 64.051 63.100 0.065 0.000 0.843 430 P CB 0.277 32.128 31.700 0.252 0.000 0.787 431 L N -2.698 118.545 121.223 0.034 0.000 2.591 431 L HA 0.027 4.367 4.340 -0.000 0.000 0.228 431 L C 0.348 176.941 176.870 -0.462 0.000 1.133 431 L CA 1.214 55.912 54.840 -0.237 0.000 0.880 431 L CB -1.437 40.482 42.059 -0.234 0.000 1.033 431 L HN 0.090 nan 8.230 nan 0.000 0.450 432 H N -1.748 117.288 119.070 -0.057 0.000 2.624 432 H HA 0.548 5.104 4.556 -0.000 0.000 0.233 432 H C 1.335 176.631 175.328 -0.052 0.000 1.376 432 H CA -0.020 55.999 56.048 -0.048 0.000 1.137 432 H CB 0.248 29.988 29.762 -0.037 0.000 1.867 432 H HN 0.091 nan 8.280 nan 0.000 0.547 433 G N 0.766 109.561 108.800 -0.008 0.000 2.609 433 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.235 433 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.235 433 G C 0.527 175.414 174.900 -0.022 0.000 1.177 433 G CA 0.183 45.272 45.100 -0.020 0.000 0.707 433 G HN 0.497 nan 8.290 nan 0.000 0.513 434 E N 1.171 121.367 120.200 -0.006 0.000 1.856 434 E HA 0.440 4.790 4.350 -0.000 0.000 0.263 434 E C 0.180 176.765 176.600 -0.025 0.000 1.137 434 E CA -0.258 56.131 56.400 -0.019 0.000 1.007 434 E CB 0.152 29.839 29.700 -0.022 0.000 1.117 434 E HN 0.493 nan 8.360 nan 0.000 0.438 435 I N 4.284 124.827 120.570 -0.044 0.000 2.243 435 I HA 0.065 4.235 4.170 -0.000 0.000 0.289 435 I C 0.520 176.599 176.117 -0.063 0.000 1.140 435 I CA -0.468 60.795 61.300 -0.060 0.000 1.289 435 I CB -0.324 37.617 38.000 -0.098 0.000 1.498 435 I HN 0.131 nan 8.210 nan 0.000 0.561 436 K N 4.452 124.815 120.400 -0.060 0.000 2.440 436 K HA 0.639 4.959 4.320 -0.000 0.000 0.252 436 K C -0.530 176.006 176.600 -0.107 0.000 1.044 436 K CA -0.735 55.509 56.287 -0.071 0.000 0.962 436 K CB 1.087 33.549 32.500 -0.064 0.000 1.269 436 K HN 0.163 nan 8.250 nan 0.000 0.505 437 L N 0.787 121.932 121.223 -0.131 0.000 2.541 437 L HA 0.274 4.614 4.340 -0.000 0.000 0.266 437 L C -2.568 174.141 176.870 -0.268 0.000 0.966 437 L CA -1.433 53.300 54.840 -0.179 0.000 0.871 437 L CB 1.804 43.795 42.059 -0.114 0.000 1.232 437 L HN 0.289 nan 8.230 nan 0.000 0.408 438 P HA 0.252 nan 4.420 nan 0.000 0.257 438 P C 0.781 177.745 177.300 -0.559 0.000 1.227 438 P CA 0.605 63.253 63.100 -0.753 0.000 0.981 438 P CB 0.399 31.246 31.700 -1.421 0.000 1.044 439 G N 2.040 110.694 108.800 -0.244 0.000 3.272 439 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.219 439 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.219 439 G C 0.019 174.932 174.900 0.022 0.000 0.952 439 G CA -0.350 44.751 45.100 0.002 0.000 0.833 439 G HN 0.442 nan 8.290 nan 0.000 0.608 440 Q N -0.369 119.422 119.800 -0.014 0.000 2.576 440 Q HA 0.728 5.068 4.340 -0.000 0.000 0.249 440 Q C 0.164 176.182 176.000 0.030 0.000 1.041 440 Q CA -0.507 55.297 55.803 0.001 0.000 0.928 440 Q CB 1.673 30.396 28.738 -0.024 0.000 1.302 440 Q HN 0.433 nan 8.270 nan 0.000 0.504 441 A N 2.099 124.933 122.820 0.024 0.000 2.655 441 A HA 0.074 4.394 4.320 -0.000 0.000 0.297 441 A C -0.191 177.425 177.584 0.052 0.000 1.461 441 A CA 0.176 52.233 52.037 0.033 0.000 1.146 441 A CB -0.853 18.159 19.000 0.020 0.000 1.108 441 A HN 0.464 nan 8.150 nan 0.000 0.550 442 N N 2.063 120.812 118.700 0.081 0.000 2.886 442 N HA 0.130 4.870 4.740 -0.000 0.000 0.285 442 N C 1.118 176.707 175.510 0.131 0.000 1.706 442 N CA -0.376 52.752 53.050 0.129 0.000 0.904 442 N CB -0.050 38.539 38.487 0.169 0.000 1.224 442 N HN 0.687 nan 8.380 nan 0.000 0.488 443 R N 0.013 120.557 120.500 0.074 0.000 2.224 443 R HA -0.246 4.094 4.340 -0.000 0.000 0.255 443 R C 0.811 177.010 176.300 -0.168 0.000 1.130 443 R CA 2.174 58.232 56.100 -0.069 0.000 0.957 443 R CB -0.158 30.065 30.300 -0.128 0.000 0.907 443 R HN 0.342 nan 8.270 nan 0.000 0.446 444 F N -1.644 118.321 119.950 0.025 0.000 2.206 444 F HA -0.165 4.362 4.527 0.000 0.000 0.298 444 F C 2.209 178.036 175.800 0.045 0.000 1.090 444 F CA 1.179 59.191 58.000 0.021 0.000 1.323 444 F CB -0.701 38.309 39.000 0.015 0.000 1.028 444 F HN 0.131 nan 8.300 nan 0.000 0.492 445 Y N 1.498 121.881 120.300 0.137 0.000 2.109 445 Y HA -0.157 4.393 4.550 -0.000 0.000 0.285 445 Y C 2.324 178.263 175.900 0.064 0.000 1.131 445 Y CA 1.484 59.635 58.100 0.086 0.000 1.121 445 Y CB -0.683 37.816 38.460 0.064 0.000 0.987 445 Y HN -0.059 nan 8.280 nan 0.000 0.495 446 E N 0.050 120.159 120.200 -0.152 0.000 2.187 446 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 446 E C 2.341 178.797 176.600 -0.241 0.000 1.004 446 E CA 1.308 57.571 56.400 -0.229 0.000 0.813 446 E CB -0.909 28.743 29.700 -0.079 0.000 0.736 446 E HN 0.663 nan 8.360 nan 0.000 0.468 447 G N 0.676 109.367 108.800 -0.181 0.000 2.448 447 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.218 447 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.218 447 G C 1.668 176.495 174.900 -0.122 0.000 1.135 447 G CA 0.793 45.799 45.100 -0.157 0.000 0.784 447 G HN 0.386 nan 8.290 nan 0.000 0.543 448 A N 0.574 123.319 122.820 -0.124 0.000 2.021 448 A HA 0.242 4.562 4.320 -0.000 0.000 0.216 448 A C 2.254 179.832 177.584 -0.011 0.000 1.163 448 A CA 0.466 52.481 52.037 -0.036 0.000 0.676 448 A CB -0.222 18.767 19.000 -0.018 0.000 0.818 448 A HN 0.329 nan 8.150 nan 0.000 0.453 449 I N -0.410 120.028 120.570 -0.220 0.000 2.121 449 I HA -0.359 3.811 4.170 -0.000 0.000 0.243 449 I C 2.848 178.892 176.117 -0.122 0.000 1.047 449 I CA 1.920 63.045 61.300 -0.292 0.000 1.308 449 I CB -0.332 37.302 38.000 -0.609 0.000 1.015 449 I HN 0.410 nan 8.210 nan 0.000 0.410 450 S N -0.181 115.450 115.700 -0.115 0.000 2.368 450 S HA -0.270 4.200 4.470 -0.000 0.000 0.225 450 S C 2.030 176.632 174.600 0.002 0.000 1.030 450 S CA 1.917 60.079 58.200 -0.063 0.000 0.999 450 S CB -0.295 62.866 63.200 -0.066 0.000 0.844 450 S HN 0.488 nan 8.310 nan 0.000 0.459 451 E N -0.259 119.973 120.200 0.052 0.000 2.077 451 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 451 E C 1.973 178.653 176.600 0.134 0.000 0.989 451 E CA 1.361 57.812 56.400 0.085 0.000 0.800 451 E CB -0.434 29.351 29.700 0.143 0.000 0.746 451 E HN 0.816 nan 8.360 nan 0.000 0.452 452 H N -0.211 118.937 119.070 0.131 0.000 2.290 452 H HA -0.178 4.378 4.556 0.000 0.000 0.298 452 H C 2.401 177.781 175.328 0.087 0.000 1.087 452 H CA 1.330 57.476 56.048 0.163 0.000 1.291 452 H CB 0.032 30.059 29.762 0.442 0.000 1.369 452 H HN 0.232 nan 8.280 nan 0.000 0.492 453 L N 1.149 122.462 121.223 0.152 0.000 2.079 453 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 453 L C 2.208 178.998 176.870 -0.133 0.000 1.081 453 L CA 1.487 56.325 54.840 -0.003 0.000 0.752 453 L CB -0.588 41.503 42.059 0.053 0.000 0.896 453 L HN 0.346 nan 8.230 nan 0.000 0.433 454 Q N -0.351 119.368 119.800 -0.135 0.000 2.119 454 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 454 Q C 2.352 178.262 176.000 -0.150 0.000 0.972 454 Q CA 1.843 57.520 55.803 -0.210 0.000 0.847 454 Q CB -0.246 28.398 28.738 -0.156 0.000 0.903 454 Q HN 0.629 nan 8.270 nan 0.000 0.433 455 I N -0.096 120.410 120.570 -0.106 0.000 2.286 455 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 455 I C 2.242 178.304 176.117 -0.092 0.000 1.115 455 I CA 1.248 62.478 61.300 -0.117 0.000 1.392 455 I CB -0.651 37.238 38.000 -0.185 0.000 1.065 455 I HN 0.192 nan 8.210 nan 0.000 0.418 456 G N 1.343 110.087 108.800 -0.093 0.000 2.402 456 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 456 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 456 G C 1.701 176.547 174.900 -0.091 0.000 1.162 456 G CA 0.461 45.509 45.100 -0.087 0.000 0.777 456 G HN 0.300 nan 8.290 nan 0.000 0.539 457 I N 0.284 120.762 120.570 -0.153 0.000 2.286 457 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 457 I C 2.803 178.865 176.117 -0.093 0.000 1.115 457 I CA 1.154 62.352 61.300 -0.171 0.000 1.392 457 I CB -0.158 37.590 38.000 -0.420 0.000 1.065 457 I HN 0.090 nan 8.210 nan 0.000 0.418 458 R N 1.847 122.292 120.500 -0.091 0.000 2.075 458 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 458 R C 2.204 178.485 176.300 -0.031 0.000 1.126 458 R CA 1.781 57.852 56.100 -0.047 0.000 0.963 458 R CB -0.760 29.510 30.300 -0.050 0.000 0.858 458 R HN 0.315 nan 8.270 nan 0.000 0.435 459 A N 0.611 123.413 122.820 -0.031 0.000 1.940 459 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 459 A C 2.318 179.904 177.584 0.004 0.000 1.176 459 A CA 1.682 53.717 52.037 -0.004 0.000 0.631 459 A CB -0.617 18.388 19.000 0.008 0.000 0.814 459 A HN 0.387 nan 8.150 nan 0.000 0.446 460 I N -0.317 120.249 120.570 -0.007 0.000 2.179 460 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 460 I C 1.959 177.991 176.117 -0.141 0.000 1.088 460 I CA 1.517 62.798 61.300 -0.031 0.000 1.357 460 I CB -0.542 37.449 38.000 -0.014 0.000 1.051 460 I HN 0.267 nan 8.210 nan 0.000 0.409 461 D N 1.011 121.356 120.400 -0.091 0.000 2.116 461 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 461 D C 2.343 178.601 176.300 -0.069 0.000 0.998 461 D CA 1.326 55.275 54.000 -0.085 0.000 0.836 461 D CB -0.396 40.397 40.800 -0.011 0.000 0.951 461 D HN 0.279 nan 8.370 nan 0.000 0.449 462 L N 0.184 121.389 121.223 -0.030 0.000 2.012 462 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 462 L C 2.660 179.534 176.870 0.006 0.000 1.073 462 L CA 0.863 55.700 54.840 -0.005 0.000 0.748 462 L CB -0.517 41.548 42.059 0.011 0.000 0.891 462 L HN 0.065 nan 8.230 nan 0.000 0.431 463 L N -0.718 120.514 121.223 0.016 0.000 2.083 463 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 463 L C 2.862 179.786 176.870 0.090 0.000 1.083 463 L CA 1.055 55.940 54.840 0.075 0.000 0.752 463 L CB -0.528 41.611 42.059 0.135 0.000 0.899 463 L HN 0.255 nan 8.230 nan 0.000 0.433 464 R N 0.324 120.780 120.500 -0.074 0.000 2.081 464 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 464 R C 2.316 178.617 176.300 0.003 0.000 1.131 464 R CA 1.434 57.448 56.100 -0.143 0.000 0.960 464 R CB -0.190 29.791 30.300 -0.532 0.000 0.856 464 R HN 0.356 nan 8.270 nan 0.000 0.436 465 A N 1.026 123.837 122.820 -0.015 0.000 1.930 465 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 465 A C 1.675 179.285 177.584 0.043 0.000 1.175 465 A CA 1.120 53.164 52.037 0.011 0.000 0.627 465 A CB -0.310 18.692 19.000 0.002 0.000 0.815 465 A HN 0.288 nan 8.150 nan 0.000 0.443 466 E N 0.058 120.292 120.200 0.057 0.000 2.526 466 E HA 0.039 4.389 4.350 -0.000 0.000 0.205 466 E C 1.544 178.201 176.600 0.095 0.000 1.104 466 E CA 0.568 57.011 56.400 0.071 0.000 0.899 466 E CB -0.946 28.800 29.700 0.076 0.000 0.838 466 E HN 0.636 nan 8.360 nan 0.000 0.564 467 G N 1.969 110.833 108.800 0.108 0.000 2.672 467 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.324 467 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.324 467 G C 0.816 175.814 174.900 0.163 0.000 1.286 467 G CA 0.809 45.985 45.100 0.126 0.000 1.004 467 G HN 0.411 nan 8.290 nan 0.000 0.548 468 D N -0.533 119.952 120.400 0.142 0.000 2.317 468 D HA 0.078 4.718 4.640 -0.000 0.000 0.211 468 D C 2.371 178.778 176.300 0.178 0.000 0.966 468 D CA 0.855 54.962 54.000 0.177 0.000 0.876 468 D CB -0.018 40.871 40.800 0.148 0.000 0.927 468 D HN 0.320 nan 8.370 nan 0.000 0.519 469 R N 0.029 120.603 120.500 0.123 0.000 2.200 469 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 469 R C 1.943 178.316 176.300 0.123 0.000 1.127 469 R CA 0.472 56.629 56.100 0.095 0.000 0.989 469 R CB -0.735 29.604 30.300 0.065 0.000 0.869 469 R HN 0.268 nan 8.270 nan 0.000 0.459 470 L N -0.093 121.235 121.223 0.175 0.000 1.990 470 L HA -0.166 4.174 4.340 -0.000 0.000 0.213 470 L C 0.022 176.965 176.870 0.122 0.000 1.072 470 L CA 1.823 56.758 54.840 0.159 0.000 0.755 470 L CB -0.753 41.440 42.059 0.225 0.000 0.889 470 L HN 0.222 nan 8.230 nan 0.000 0.432 471 H N -0.321 118.811 119.070 0.102 0.000 2.803 471 H HA 0.424 4.980 4.556 -0.000 0.000 0.330 471 H C 0.699 176.062 175.328 0.059 0.000 1.057 471 H CA 0.250 56.361 56.048 0.106 0.000 1.458 471 H CB 0.563 30.479 29.762 0.256 0.000 1.470 471 H HN 0.480 nan 8.280 nan 0.000 0.560 472 S N 2.279 118.038 115.700 0.098 0.000 2.786 472 S HA 0.501 4.971 4.470 -0.000 0.000 0.302 472 S C 0.665 175.289 174.600 0.041 0.000 1.080 472 S CA -1.040 57.186 58.200 0.043 0.000 0.925 472 S CB 1.613 64.815 63.200 0.003 0.000 1.325 472 S HN 0.651 nan 8.310 nan 0.000 0.576 473 R N 0.089 120.593 120.500 0.008 0.000 2.472 473 R HA 0.306 4.646 4.340 -0.000 0.000 0.279 473 R C 0.979 177.275 176.300 -0.006 0.000 0.953 473 R CA -0.173 55.924 56.100 -0.004 0.000 1.088 473 R CB 0.093 30.375 30.300 -0.029 0.000 1.197 473 R HN 0.553 nan 8.270 nan 0.000 0.536 474 K N 0.580 120.984 120.400 0.007 0.000 2.439 474 K HA 0.004 4.324 4.320 -0.000 0.000 0.197 474 K C 1.144 177.771 176.600 0.045 0.000 1.041 474 K CA 0.840 57.147 56.287 0.033 0.000 0.970 474 K CB 0.243 32.768 32.500 0.043 0.000 0.773 474 K HN 0.197 nan 8.250 nan 0.000 0.479 475 L N 0.085 121.309 121.223 0.002 0.000 2.731 475 L HA 0.163 4.503 4.340 -0.000 0.000 0.240 475 L C 0.546 177.357 176.870 -0.098 0.000 1.120 475 L CA -0.324 54.472 54.840 -0.073 0.000 0.913 475 L CB 0.188 42.223 42.059 -0.040 0.000 1.213 475 L HN -0.012 nan 8.230 nan 0.000 0.515 476 R N 1.074 121.549 120.500 -0.041 0.000 2.590 476 R HA 0.192 4.532 4.340 -0.000 0.000 0.274 476 R C 0.418 176.692 176.300 -0.045 0.000 1.061 476 R CA 0.230 56.312 56.100 -0.030 0.000 1.081 476 R CB 0.801 31.079 30.300 -0.037 0.000 0.984 476 R HN 0.110 nan 8.270 nan 0.000 0.448 477 T N -1.540 113.014 114.554 0.001 0.000 2.889 477 T HA 0.285 4.634 4.350 -0.000 0.000 0.278 477 T C 0.939 175.691 174.700 0.087 0.000 0.995 477 T CA -0.727 61.426 62.100 0.090 0.000 0.966 477 T CB 0.415 69.358 68.868 0.125 0.000 1.237 477 T HN 0.326 nan 8.240 nan 0.000 0.591 478 F N 1.647 121.609 119.950 0.021 0.000 2.206 478 F HA 0.090 4.617 4.527 -0.000 0.000 0.298 478 F C 1.909 177.742 175.800 0.054 0.000 1.090 478 F CA 0.827 58.850 58.000 0.039 0.000 1.323 478 F CB -0.729 38.296 39.000 0.042 0.000 1.028 478 F HN 0.611 nan 8.300 nan 0.000 0.492 479 N N 0.036 118.886 118.700 0.251 0.000 2.378 479 N HA 0.036 4.776 4.740 -0.000 0.000 0.243 479 N C -0.313 175.251 175.510 0.090 0.000 1.137 479 N CA -0.132 53.020 53.050 0.169 0.000 0.862 479 N CB -0.609 37.963 38.487 0.141 0.000 1.116 479 N HN 0.033 nan 8.380 nan 0.000 0.499 480 E N 1.751 121.984 120.200 0.055 0.000 2.493 480 E HA 0.131 4.481 4.350 -0.000 0.000 0.255 480 E C -2.208 174.337 176.600 -0.092 0.000 0.999 480 E CA -1.532 54.868 56.400 -0.001 0.000 0.934 480 E CB 0.288 29.986 29.700 -0.004 0.000 0.940 480 E HN 0.258 nan 8.360 nan 0.000 0.473 481 P HA 0.025 nan 4.420 nan 0.000 0.269 481 P C -2.187 174.904 177.300 -0.349 0.000 1.209 481 P CA -0.905 62.011 63.100 -0.307 0.000 0.776 481 P CB 0.486 31.864 31.700 -0.535 0.000 0.876 482 P HA -0.124 nan 4.420 nan 0.000 0.215 482 P C 0.178 177.372 177.300 -0.176 0.000 1.153 482 P CA 1.286 64.018 63.100 -0.614 0.000 0.853 482 P CB -0.088 31.015 31.700 -0.996 0.000 0.788 483 F N -0.082 119.667 119.950 -0.334 0.000 2.471 483 F HA 0.176 4.703 4.527 -0.000 0.000 0.353 483 F C 1.670 177.430 175.800 -0.067 0.000 1.113 483 F CA -1.343 56.529 58.000 -0.213 0.000 1.262 483 F CB -0.632 38.290 39.000 -0.131 0.000 1.146 483 F HN -0.187 nan 8.300 nan 0.000 0.578 484 R N 0.000 120.562 120.500 0.103 0.000 2.786 484 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 484 R CA 0.000 56.133 56.100 0.054 0.000 0.921 484 R CB 0.000 29.975 30.300 -0.542 0.000 0.687 484 R HN 0.000 nan 8.270 nan 0.000 0.535