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_A 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 0.000 176.838 176.870 -0.053 0.000 1.165 8 L CA 0.000 54.856 54.840 0.027 0.000 0.813 8 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 9 T N 0.863 115.328 114.554 -0.150 0.000 2.948 9 T HA 0.711 5.060 4.350 -0.001 0.000 0.285 9 T C -2.307 172.163 174.700 -0.383 0.000 1.019 9 T CA -1.626 60.200 62.100 -0.456 0.000 1.013 9 T CB 1.923 70.607 68.868 -0.306 0.000 1.117 9 T HN 0.449 nan 8.240 nan 0.000 0.533 10 P HA -0.105 nan 4.420 nan 0.000 0.205 10 P C 1.769 178.982 177.300 -0.146 0.000 1.164 10 P CA 2.170 65.112 63.100 -0.263 0.000 0.938 10 P CB -0.519 31.040 31.700 -0.235 0.000 0.777 11 A N -0.832 121.919 122.820 -0.114 0.000 2.009 11 A HA -0.348 3.971 4.320 -0.001 0.000 0.222 11 A C 2.248 179.804 177.584 -0.047 0.000 1.175 11 A CA 2.193 54.194 52.037 -0.061 0.000 0.651 11 A CB -1.516 17.460 19.000 -0.041 0.000 0.815 11 A HN 0.301 nan 8.150 nan 0.000 0.459 12 Q N -1.098 118.665 119.800 -0.062 0.000 2.046 12 Q HA -0.021 4.318 4.340 -0.001 0.000 0.200 12 Q C 2.549 178.533 176.000 -0.026 0.000 0.975 12 Q CA 1.254 57.035 55.803 -0.036 0.000 0.836 12 Q CB -0.376 28.339 28.738 -0.037 0.000 0.896 12 Q HN 0.692 nan 8.270 nan 0.000 0.428 13 A N 1.078 123.869 122.820 -0.048 0.000 1.883 13 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 13 A C 2.099 179.683 177.584 0.000 0.000 1.186 13 A CA 1.268 53.290 52.037 -0.025 0.000 0.624 13 A CB -0.883 18.092 19.000 -0.041 0.000 0.822 13 A HN 0.302 nan 8.150 nan 0.000 0.444 14 L N -0.414 120.803 121.223 -0.010 0.000 2.013 14 L HA -0.252 4.087 4.340 -0.001 0.000 0.212 14 L C 2.205 179.092 176.870 0.028 0.000 1.073 14 L CA 1.781 56.626 54.840 0.009 0.000 0.753 14 L CB -0.803 41.254 42.059 -0.004 0.000 0.890 14 L HN 0.374 nan 8.230 nan 0.000 0.432 15 D N -0.173 120.239 120.400 0.021 0.000 2.144 15 D HA -0.195 4.444 4.640 -0.001 0.000 0.200 15 D C 2.112 178.440 176.300 0.047 0.000 0.978 15 D CA 1.151 55.171 54.000 0.033 0.000 0.833 15 D CB -0.046 40.767 40.800 0.023 0.000 0.961 15 D HN 0.281 nan 8.370 nan 0.000 0.470 16 K N 0.477 120.902 120.400 0.041 0.000 2.148 16 K HA -0.035 4.284 4.320 -0.001 0.000 0.204 16 K C 2.251 178.898 176.600 0.078 0.000 1.050 16 K CA 0.356 56.674 56.287 0.053 0.000 0.942 16 K CB 0.041 32.566 32.500 0.042 0.000 0.724 16 K HN 0.069 nan 8.250 nan 0.000 0.446 17 L N 0.790 122.060 121.223 0.079 0.000 2.005 17 L HA -0.196 4.144 4.340 -0.001 0.000 0.207 17 L C 2.151 179.109 176.870 0.147 0.000 1.072 17 L CA 1.194 56.097 54.840 0.106 0.000 0.744 17 L CB -0.472 41.635 42.059 0.081 0.000 0.895 17 L HN 0.237 nan 8.230 nan 0.000 0.433 18 D N 0.190 120.663 120.400 0.121 0.000 2.106 18 D HA -0.235 4.404 4.640 -0.001 0.000 0.191 18 D C 2.121 178.521 176.300 0.168 0.000 0.997 18 D CA 1.797 55.887 54.000 0.151 0.000 0.834 18 D CB 0.039 40.900 40.800 0.101 0.000 0.956 18 D HN 0.346 nan 8.370 nan 0.000 0.448 19 A N 1.088 123.977 122.820 0.117 0.000 1.851 19 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 19 A C 2.527 180.177 177.584 0.110 0.000 1.195 19 A CA 1.157 53.251 52.037 0.096 0.000 0.622 19 A CB -1.051 17.991 19.000 0.070 0.000 0.831 19 A HN 0.233 nan 8.150 nan 0.000 0.444 20 L N -2.078 119.220 121.223 0.125 0.000 2.081 20 L HA -0.248 4.092 4.340 -0.001 0.000 0.212 20 L C 2.607 179.580 176.870 0.172 0.000 1.080 20 L CA 2.010 56.929 54.840 0.133 0.000 0.754 20 L CB -0.537 41.605 42.059 0.139 0.000 0.893 20 L HN 0.640 nan 8.230 nan 0.000 0.433 21 Y N 1.049 121.400 120.300 0.084 0.000 2.092 21 Y HA -0.256 4.293 4.550 -0.001 0.000 0.282 21 Y C 2.662 178.600 175.900 0.064 0.000 1.126 21 Y CA 1.685 59.838 58.100 0.088 0.000 1.111 21 Y CB -0.259 38.267 38.460 0.110 0.000 0.987 21 Y HN 0.154 nan 8.280 nan 0.000 0.489 22 E N 0.373 120.569 120.200 -0.006 0.000 2.097 22 E HA -0.340 4.009 4.350 -0.001 0.000 0.196 22 E C 2.145 178.690 176.600 -0.092 0.000 1.000 22 E CA 1.707 58.049 56.400 -0.097 0.000 0.804 22 E CB -0.674 29.038 29.700 0.020 0.000 0.740 22 E HN 0.679 nan 8.360 nan 0.000 0.454 23 Q N 0.628 120.416 119.800 -0.019 0.000 2.014 23 Q HA -0.155 4.185 4.340 -0.001 0.000 0.207 23 Q C 2.337 178.336 176.000 -0.002 0.000 0.993 23 Q CA 2.111 57.917 55.803 0.005 0.000 0.850 23 Q CB 0.028 28.787 28.738 0.036 0.000 0.916 23 Q HN 0.134 nan 8.270 nan 0.000 0.417 24 S N -0.214 115.477 115.700 -0.014 0.000 2.368 24 S HA -0.143 4.326 4.470 -0.001 0.000 0.225 24 S C 1.865 176.433 174.600 -0.052 0.000 1.030 24 S CA 1.143 59.356 58.200 0.022 0.000 0.999 24 S CB -0.393 62.820 63.200 0.021 0.000 0.844 24 S HN 0.469 nan 8.310 nan 0.000 0.459 25 V N 1.792 121.567 119.914 -0.232 0.000 2.358 25 V HA -0.111 4.008 4.120 -0.001 0.000 0.246 25 V C 2.006 178.017 176.094 -0.138 0.000 1.047 25 V CA 1.767 63.916 62.300 -0.252 0.000 1.035 25 V CB -0.553 31.017 31.823 -0.423 0.000 0.658 25 V HN 0.364 nan 8.190 nan 0.000 0.452 26 V N 0.988 120.841 119.914 -0.101 0.000 2.343 26 V HA -0.204 3.916 4.120 -0.001 0.000 0.247 26 V C 2.988 179.082 176.094 0.001 0.000 1.051 26 V CA 2.216 64.488 62.300 -0.046 0.000 1.036 26 V CB -1.460 30.347 31.823 -0.027 0.000 0.654 26 V HN 0.690 nan 8.190 nan 0.000 0.451 27 A N -0.585 122.267 122.820 0.054 0.000 1.902 27 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 27 A C 2.294 180.000 177.584 0.203 0.000 1.181 27 A CA 1.961 54.102 52.037 0.173 0.000 0.623 27 A CB -0.539 18.618 19.000 0.260 0.000 0.818 27 A HN 0.471 nan 8.150 nan 0.000 0.443 28 L N -1.099 120.120 121.223 -0.007 0.000 2.056 28 L HA -0.150 4.190 4.340 -0.001 0.000 0.207 28 L C 2.836 179.538 176.870 -0.280 0.000 1.078 28 L CA 1.319 55.877 54.840 -0.470 0.000 0.749 28 L CB -0.331 41.397 42.059 -0.552 0.000 0.901 28 L HN 0.406 nan 8.230 nan 0.000 0.433 29 R N -0.394 120.011 120.500 -0.159 0.000 2.081 29 R HA -0.208 4.132 4.340 -0.001 0.000 0.235 29 R C 1.985 178.233 176.300 -0.086 0.000 1.131 29 R CA 1.813 57.836 56.100 -0.128 0.000 0.960 29 R CB -0.348 29.900 30.300 -0.086 0.000 0.856 29 R HN 0.400 nan 8.270 nan 0.000 0.436 30 N N 0.458 119.144 118.700 -0.023 0.000 2.013 30 N HA -0.182 4.557 4.740 -0.001 0.000 0.195 30 N C 1.698 177.243 175.510 0.058 0.000 1.051 30 N CA 1.919 54.984 53.050 0.025 0.000 0.851 30 N CB -0.254 38.272 38.487 0.065 0.000 1.044 30 N HN 0.226 nan 8.380 nan 0.000 0.422 31 A N 0.611 123.511 122.820 0.133 0.000 1.927 31 A HA -0.196 4.123 4.320 -0.001 0.000 0.220 31 A C 2.271 179.967 177.584 0.186 0.000 1.185 31 A CA 1.511 53.717 52.037 0.282 0.000 0.639 31 A CB -0.993 18.342 19.000 0.557 0.000 0.820 31 A HN 0.417 nan 8.150 nan 0.000 0.451 32 I N -0.695 119.779 120.570 -0.161 0.000 2.252 32 I HA -0.191 3.978 4.170 -0.001 0.000 0.245 32 I C 2.715 178.752 176.117 -0.133 0.000 1.102 32 I CA 1.066 62.104 61.300 -0.437 0.000 1.385 32 I CB -0.721 36.948 38.000 -0.551 0.000 1.064 32 I HN 0.420 nan 8.210 nan 0.000 0.414 33 G N 1.133 109.891 108.800 -0.070 0.000 2.421 33 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.216 33 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.216 33 G C 1.418 176.327 174.900 0.014 0.000 1.171 33 G CA 0.733 45.816 45.100 -0.029 0.000 0.775 33 G HN 0.305 nan 8.290 nan 0.000 0.543 34 N N -0.073 118.662 118.700 0.059 0.000 2.069 34 N HA -0.152 4.587 4.740 -0.001 0.000 0.191 34 N C 1.869 177.429 175.510 0.084 0.000 1.031 34 N CA 1.298 54.392 53.050 0.073 0.000 0.852 34 N CB -0.641 37.910 38.487 0.108 0.000 1.018 34 N HN 0.477 nan 8.380 nan 0.000 0.423 35 Y N 1.565 121.914 120.300 0.081 0.000 2.224 35 Y HA -0.048 4.502 4.550 -0.001 0.000 0.289 35 Y C 2.173 178.092 175.900 0.032 0.000 1.146 35 Y CA 1.250 59.416 58.100 0.109 0.000 1.182 35 Y CB -0.249 38.374 38.460 0.271 0.000 0.983 35 Y HN -0.009 nan 8.280 nan 0.000 0.524 36 I N -0.546 120.021 120.570 -0.004 0.000 2.353 36 I HA -0.248 3.921 4.170 -0.001 0.000 0.248 36 I C 2.398 178.450 176.117 -0.108 0.000 1.119 36 I CA 1.688 62.947 61.300 -0.068 0.000 1.417 36 I CB -0.629 37.358 38.000 -0.023 0.000 1.078 36 I HN 0.368 nan 8.210 nan 0.000 0.421 37 T N -2.019 112.488 114.554 -0.078 0.000 2.814 37 T HA -0.057 4.293 4.350 -0.001 0.000 0.254 37 T C 1.925 176.574 174.700 -0.085 0.000 1.037 37 T CA 1.165 63.225 62.100 -0.067 0.000 1.143 37 T CB -0.462 68.383 68.868 -0.038 0.000 0.866 37 T HN 0.373 nan 8.240 nan 0.000 0.431 38 S N 0.291 115.939 115.700 -0.087 0.000 2.502 38 S HA 0.514 4.983 4.470 -0.001 0.000 0.228 38 S C 1.915 176.429 174.600 -0.143 0.000 1.061 38 S CA 0.493 58.640 58.200 -0.087 0.000 0.935 38 S CB -0.136 63.034 63.200 -0.049 0.000 0.809 38 S HN 1.406 nan 8.310 nan 0.000 0.510 39 G N 1.214 109.881 108.800 -0.221 0.000 2.154 39 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.186 39 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.186 39 G C -0.271 174.538 174.900 -0.152 0.000 1.000 39 G CA 0.014 44.894 45.100 -0.368 0.000 0.664 39 G HN 0.684 nan 8.290 nan 0.000 0.513 40 E N 0.222 120.405 120.200 -0.030 0.000 2.373 40 E HA 0.509 4.859 4.350 -0.001 0.000 0.267 40 E C -0.136 176.570 176.600 0.177 0.000 1.032 40 E CA -0.480 55.951 56.400 0.052 0.000 0.889 40 E CB 0.409 30.137 29.700 0.046 0.000 0.984 40 E HN 0.147 nan 8.360 nan 0.000 0.425 41 L N 5.159 126.425 121.223 0.072 0.000 2.334 41 L HA 0.474 4.813 4.340 -0.001 0.000 0.270 41 L C -2.136 174.727 176.870 -0.011 0.000 1.018 41 L CA -1.932 52.906 54.840 -0.003 0.000 0.811 41 L CB 1.062 42.993 42.059 -0.214 0.000 1.271 41 L HN 0.581 nan 8.230 nan 0.000 0.443 42 P HA 0.199 nan 4.420 nan 0.000 0.278 42 P C -1.472 175.784 177.300 -0.074 0.000 1.238 42 P CA -0.583 62.521 63.100 0.007 0.000 0.794 42 P CB 0.389 32.150 31.700 0.101 0.000 0.955 43 D N 2.461 122.818 120.400 -0.073 0.000 2.317 43 D HA -0.021 4.618 4.640 -0.001 0.000 0.252 43 D C 0.541 176.778 176.300 -0.105 0.000 1.174 43 D CA -0.250 53.702 54.000 -0.080 0.000 0.866 43 D CB 0.924 41.688 40.800 -0.061 0.000 1.127 43 D HN 0.211 nan 8.370 nan 0.000 0.467 44 E N 2.594 122.740 120.200 -0.091 0.000 2.284 44 E HA -0.257 4.092 4.350 -0.001 0.000 0.200 44 E C 1.294 177.841 176.600 -0.087 0.000 1.008 44 E CA 0.896 57.244 56.400 -0.086 0.000 0.829 44 E CB -0.208 29.458 29.700 -0.057 0.000 0.744 44 E HN 0.671 nan 8.360 nan 0.000 0.491 45 N N 0.613 119.265 118.700 -0.079 0.000 2.135 45 N HA -0.086 4.653 4.740 -0.001 0.000 0.186 45 N C 1.648 177.106 175.510 -0.088 0.000 1.027 45 N CA 1.697 54.706 53.050 -0.069 0.000 0.849 45 N CB -0.182 38.274 38.487 -0.052 0.000 1.002 45 N HN 0.107 nan 8.380 nan 0.000 0.425 46 A N 0.479 123.231 122.820 -0.113 0.000 1.969 46 A HA -0.043 4.277 4.320 -0.001 0.000 0.218 46 A C 2.187 179.649 177.584 -0.203 0.000 1.169 46 A CA 0.969 52.925 52.037 -0.137 0.000 0.635 46 A CB -0.406 18.510 19.000 -0.139 0.000 0.810 46 A HN 0.340 nan 8.150 nan 0.000 0.445 47 R N -0.286 120.057 120.500 -0.262 0.000 2.075 47 R HA -0.047 4.293 4.340 -0.001 0.000 0.232 47 R C 1.482 177.686 176.300 -0.160 0.000 1.126 47 R CA 1.206 57.114 56.100 -0.321 0.000 0.963 47 R CB -0.181 29.929 30.300 -0.316 0.000 0.858 47 R HN 0.210 nan 8.270 nan 0.000 0.435 48 K N 0.589 120.925 120.400 -0.107 0.000 2.515 48 K HA -0.111 4.208 4.320 -0.001 0.000 0.196 48 K C 1.451 178.020 176.600 -0.052 0.000 1.038 48 K CA 0.900 57.150 56.287 -0.061 0.000 0.967 48 K CB 0.112 32.584 32.500 -0.047 0.000 0.780 48 K HN 0.083 nan 8.250 nan 0.000 0.483 49 Q N -0.244 119.515 119.800 -0.069 0.000 2.319 49 Q HA 0.153 4.493 4.340 -0.001 0.000 0.202 49 Q C 0.175 176.152 176.000 -0.038 0.000 0.896 49 Q CA 0.423 56.198 55.803 -0.047 0.000 0.942 49 Q CB 0.614 29.322 28.738 -0.050 0.000 1.083 49 Q HN 0.401 nan 8.270 nan 0.000 0.510 50 G N 0.222 108.992 108.800 -0.050 0.000 2.215 50 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.198 50 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.198 50 G C 0.374 175.256 174.900 -0.030 0.000 1.047 50 G CA 0.296 45.387 45.100 -0.016 0.000 0.747 50 G HN 0.372 nan 8.290 nan 0.000 0.495 51 L N -0.867 120.272 121.223 -0.139 0.000 1.988 51 L HA 0.232 4.571 4.340 -0.001 0.000 0.207 51 L C 1.853 178.741 176.870 0.030 0.000 1.071 51 L CA 1.621 56.339 54.840 -0.203 0.000 0.744 51 L CB -0.067 41.630 42.059 -0.603 0.000 0.893 51 L HN 0.422 nan 8.230 nan 0.000 0.433 52 F N -0.531 119.432 119.950 0.022 0.000 2.983 52 F HA 0.244 4.770 4.527 -0.001 0.000 0.307 52 F C 0.005 175.798 175.800 -0.012 0.000 1.218 52 F CA -0.843 57.160 58.000 0.006 0.000 1.323 52 F CB 0.473 39.502 39.000 0.047 0.000 0.989 52 F HN -0.198 nan 8.300 nan 0.000 0.509 53 V N 0.143 120.151 119.914 0.157 0.000 2.630 53 V HA 0.251 4.371 4.120 -0.001 0.000 0.305 53 V C -0.124 176.066 176.094 0.160 0.000 1.046 53 V CA -1.012 61.377 62.300 0.148 0.000 0.934 53 V CB 1.628 33.534 31.823 0.138 0.000 1.003 53 V HN 0.134 nan 8.190 nan 0.000 0.451 54 Y N 4.210 124.648 120.300 0.230 0.000 2.326 54 Y HA 0.270 4.820 4.550 -0.001 0.000 0.333 54 Y C -1.876 174.143 175.900 0.198 0.000 1.240 54 Y CA -1.575 56.678 58.100 0.256 0.000 1.365 54 Y CB 0.315 38.912 38.460 0.228 0.000 1.289 54 Y HN 0.457 nan 8.280 nan 0.000 0.548 55 P HA 0.065 nan 4.420 nan 0.000 0.272 55 P C -0.915 176.501 177.300 0.194 0.000 1.230 55 P CA -0.278 62.963 63.100 0.235 0.000 0.788 55 P CB 0.906 32.731 31.700 0.208 0.000 0.949 56 S N 1.127 116.909 115.700 0.137 0.000 2.482 56 S HA 0.649 5.118 4.470 -0.001 0.000 0.303 56 S C -1.303 173.342 174.600 0.076 0.000 1.091 56 S CA -0.587 57.676 58.200 0.105 0.000 1.057 56 S CB 0.013 63.271 63.200 0.097 0.000 1.031 56 S HN 0.291 nan 8.310 nan 0.000 0.485 57 L N 4.639 125.895 121.223 0.055 0.000 2.325 57 L HA 0.705 5.045 4.340 -0.001 0.000 0.281 57 L C -0.754 176.134 176.870 0.029 0.000 1.004 57 L CA 0.278 55.145 54.840 0.045 0.000 0.823 57 L CB 1.802 43.896 42.059 0.058 0.000 1.236 57 L HN 0.679 nan 8.230 nan 0.000 0.415 58 T N 4.160 118.737 114.554 0.038 0.000 2.861 58 T HA 0.698 5.048 4.350 -0.001 0.000 0.287 58 T C -1.044 173.700 174.700 0.073 0.000 1.003 58 T CA -0.489 61.646 62.100 0.059 0.000 0.977 58 T CB 1.800 70.712 68.868 0.073 0.000 0.996 58 T HN 0.300 nan 8.240 nan 0.000 0.448 59 V N 3.375 123.374 119.914 0.142 0.000 2.483 59 V HA 0.531 4.650 4.120 -0.001 0.000 0.297 59 V C -0.046 176.229 176.094 0.301 0.000 1.027 59 V CA -0.729 61.694 62.300 0.204 0.000 0.855 59 V CB 1.951 33.914 31.823 0.233 0.000 0.995 59 V HN 1.033 nan 8.190 nan 0.000 0.424 60 T N 3.641 118.361 114.554 0.277 0.000 2.895 60 T HA 0.562 4.912 4.350 -0.001 0.000 0.283 60 T C -1.273 173.562 174.700 0.226 0.000 1.014 60 T CA -0.402 61.861 62.100 0.271 0.000 1.037 60 T CB 1.724 70.747 68.868 0.258 0.000 1.006 60 T HN 0.674 nan 8.240 nan 0.000 0.468 61 W N 3.874 125.086 121.300 -0.146 0.000 2.830 61 W HA 0.343 5.002 4.660 -0.001 0.000 0.335 61 W C 0.467 176.900 176.519 -0.143 0.000 1.043 61 W CA -1.387 55.772 57.345 -0.311 0.000 1.239 61 W CB 1.218 30.072 29.460 -1.010 0.000 1.378 61 W HN 0.794 nan 8.180 nan 0.000 0.456 62 D N 2.503 122.598 120.400 -0.508 0.000 2.264 62 D HA -0.003 4.636 4.640 -0.001 0.000 0.208 62 D C 1.567 177.387 176.300 -0.800 0.000 0.966 62 D CA 1.301 55.000 54.000 -0.501 0.000 0.864 62 D CB -0.131 40.458 40.800 -0.353 0.000 0.933 62 D HN 0.894 nan 8.370 nan 0.000 0.499 63 G N -0.134 107.573 108.800 -1.821 0.000 2.175 63 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.244 63 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.244 63 G C 0.156 174.391 174.900 -1.109 0.000 0.982 63 G CA 0.212 44.132 45.100 -1.968 0.000 0.641 63 G HN 0.401 nan 8.290 nan 0.000 0.527 64 S N 1.380 116.616 115.700 -0.773 0.000 2.474 64 S HA 0.668 5.137 4.470 -0.001 0.000 0.320 64 S C -0.124 174.420 174.600 -0.095 0.000 1.067 64 S CA 0.003 58.025 58.200 -0.297 0.000 1.127 64 S CB 1.603 64.672 63.200 -0.218 0.000 0.971 64 S HN 0.451 nan 8.310 nan 0.000 0.472 65 T N 1.620 116.213 114.554 0.066 0.000 2.971 65 T HA 0.255 4.604 4.350 -0.001 0.000 0.304 65 T C 1.532 176.264 174.700 0.053 0.000 1.038 65 T CA -0.823 61.348 62.100 0.119 0.000 1.007 65 T CB 1.709 70.722 68.868 0.241 0.000 1.055 65 T HN 0.564 nan 8.240 nan 0.000 0.451 66 T N 0.731 115.292 114.554 0.011 0.000 2.555 66 T HA -0.163 4.187 4.350 -0.001 0.000 0.264 66 T C 0.893 175.589 174.700 -0.007 0.000 1.083 66 T CA 1.366 63.465 62.100 -0.003 0.000 1.179 66 T CB -0.380 68.480 68.868 -0.013 0.000 0.863 66 T HN 0.707 nan 8.240 nan 0.000 0.412 67 N N 1.975 120.655 118.700 -0.033 0.000 2.904 67 N HA 0.353 5.093 4.740 -0.001 0.000 0.257 67 N C -3.517 171.934 175.510 -0.098 0.000 1.363 67 N CA -1.655 51.368 53.050 -0.045 0.000 0.856 67 N CB 0.885 39.347 38.487 -0.043 0.000 1.166 67 N HN 0.222 nan 8.380 nan 0.000 0.499 68 P HA 0.245 nan 4.420 nan 0.000 0.267 68 P C -2.472 174.729 177.300 -0.164 0.000 1.205 68 P CA -0.632 62.321 63.100 -0.246 0.000 0.765 68 P CB 0.085 31.735 31.700 -0.084 0.000 0.828 69 P HA 0.040 nan 4.420 nan 0.000 0.265 69 P C 0.374 177.656 177.300 -0.029 0.000 1.222 69 P CA 0.357 63.403 63.100 -0.090 0.000 0.767 69 P CB 0.322 31.976 31.700 -0.077 0.000 0.801 70 K N 1.439 121.820 120.400 -0.032 0.000 2.374 70 K HA 0.149 4.468 4.320 -0.001 0.000 0.202 70 K C 0.936 177.514 176.600 -0.037 0.000 1.040 70 K CA 0.409 56.687 56.287 -0.017 0.000 1.085 70 K CB 0.343 32.843 32.500 0.000 0.000 0.873 70 K HN 0.279 nan 8.250 nan 0.000 0.539 71 T N 0.071 114.592 114.554 -0.054 0.000 3.000 71 T HA 0.094 4.444 4.350 -0.001 0.000 0.248 71 T C 0.910 175.555 174.700 -0.092 0.000 1.034 71 T CA -0.150 61.913 62.100 -0.061 0.000 1.060 71 T CB 0.585 69.421 68.868 -0.053 0.000 0.983 71 T HN 0.108 nan 8.240 nan 0.000 0.482 72 R N 1.153 121.575 120.500 -0.131 0.000 2.623 72 R HA 0.312 4.651 4.340 -0.001 0.000 0.271 72 R C 1.384 177.547 176.300 -0.229 0.000 1.043 72 R CA 0.295 56.257 56.100 -0.230 0.000 1.083 72 R CB 0.315 30.436 30.300 -0.298 0.000 0.974 72 R HN 0.208 nan 8.270 nan 0.000 0.436 73 A N 5.274 127.927 122.820 -0.278 0.000 1.854 73 A HA 0.001 4.320 4.320 -0.001 0.000 0.214 73 A C 0.426 177.969 177.584 -0.070 0.000 1.192 73 A CA 0.970 52.938 52.037 -0.115 0.000 0.611 73 A CB -0.343 18.689 19.000 0.053 0.000 0.832 73 A HN 0.672 nan 8.150 nan 0.000 0.442 74 F N -3.896 116.021 119.950 -0.056 0.000 2.572 74 F HA 0.664 5.190 4.527 -0.001 0.000 0.342 74 F C 0.970 176.673 175.800 -0.163 0.000 1.064 74 F CA -1.336 56.605 58.000 -0.098 0.000 1.008 74 F CB 0.327 39.271 39.000 -0.093 0.000 1.303 74 F HN 0.530 nan 8.300 nan 0.000 0.492 75 G N 1.346 110.199 108.800 0.088 0.000 2.295 75 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.287 75 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.287 75 G C -0.280 174.363 174.900 -0.428 0.000 1.055 75 G CA -0.011 44.998 45.100 -0.150 0.000 0.922 75 G HN 0.790 nan 8.290 nan 0.000 0.503 76 R N -1.602 118.567 120.500 -0.551 0.000 2.888 76 R HA 0.740 5.080 4.340 -0.001 0.000 0.266 76 R C -1.119 174.577 176.300 -1.006 0.000 1.020 76 R CA -0.932 54.770 56.100 -0.665 0.000 0.963 76 R CB 1.205 31.357 30.300 -0.246 0.000 1.197 76 R HN 0.067 nan 8.270 nan 0.000 0.481 77 F N -0.286 119.155 119.950 -0.847 0.000 2.467 77 F HA 0.280 4.806 4.527 -0.001 0.000 0.336 77 F C 1.315 176.923 175.800 -0.320 0.000 1.123 77 F CA -0.419 57.122 58.000 -0.765 0.000 0.964 77 F CB 2.238 40.523 39.000 -1.192 0.000 1.136 77 F HN 0.472 nan 8.300 nan 0.000 0.447 78 T N 0.744 115.287 114.554 -0.019 0.000 2.942 78 T HA -0.033 4.316 4.350 -0.001 0.000 0.265 78 T C -0.167 174.702 174.700 0.282 0.000 1.062 78 T CA 1.337 63.501 62.100 0.107 0.000 1.139 78 T CB -0.344 68.608 68.868 0.140 0.000 0.883 78 T HN 0.729 nan 8.240 nan 0.000 0.468 79 H N -1.452 117.885 119.070 0.445 0.000 2.933 79 H HA 0.775 5.330 4.556 -0.001 0.000 0.310 79 H C -0.974 174.733 175.328 0.633 0.000 1.351 79 H CA -1.207 55.115 56.048 0.457 0.000 1.137 79 H CB 0.642 30.584 29.762 0.299 0.000 1.853 79 H HN -0.001 nan 8.280 nan 0.000 0.539 80 A N 0.014 123.220 122.820 0.644 0.000 2.293 80 A HA 0.826 5.146 4.320 -0.001 0.000 0.302 80 A C 0.694 178.547 177.584 0.448 0.000 1.119 80 A CA 0.220 52.515 52.037 0.431 0.000 0.823 80 A CB -0.084 18.901 19.000 -0.025 0.000 1.097 80 A HN 1.690 nan 8.150 nan 0.000 0.491 81 G N -0.582 108.414 108.800 0.327 0.000 2.339 81 G HA2 0.397 4.356 3.960 -0.001 0.000 0.275 81 G HA3 0.397 4.356 3.960 -0.001 0.000 0.275 81 G C -0.787 174.256 174.900 0.238 0.000 1.323 81 G CA -0.167 45.066 45.100 0.221 0.000 0.927 81 G HN 1.144 nan 8.290 nan 0.000 0.486 82 S N -0.164 115.610 115.700 0.124 0.000 2.449 82 S HA 0.715 5.184 4.470 -0.001 0.000 0.310 82 S C -1.425 173.215 174.600 0.067 0.000 1.096 82 S CA -0.269 58.041 58.200 0.183 0.000 1.095 82 S CB 0.893 64.180 63.200 0.146 0.000 1.007 82 S HN 0.458 nan 8.310 nan 0.000 0.474 83 Y N 1.255 121.642 120.300 0.144 0.000 2.335 83 Y HA 0.616 5.165 4.550 -0.001 0.000 0.338 83 Y C 0.770 176.665 175.900 -0.008 0.000 0.977 83 Y CA -0.577 57.562 58.100 0.065 0.000 1.114 83 Y CB 1.847 40.333 38.460 0.043 0.000 1.182 83 Y HN 0.533 nan 8.280 nan 0.000 0.463 84 T N 0.943 115.541 114.554 0.072 0.000 2.864 84 T HA 0.802 5.151 4.350 -0.001 0.000 0.289 84 T C -1.153 173.518 174.700 -0.049 0.000 1.082 84 T CA -0.406 61.704 62.100 0.017 0.000 1.009 84 T CB 1.841 70.738 68.868 0.048 0.000 1.234 84 T HN 0.703 nan 8.240 nan 0.000 0.526 85 T N 0.973 115.503 114.554 -0.039 0.000 3.230 85 T HA 0.425 4.774 4.350 -0.001 0.000 0.390 85 T C -0.917 173.772 174.700 -0.018 0.000 1.761 85 T CA -0.210 61.856 62.100 -0.057 0.000 1.129 85 T CB 0.493 69.282 68.868 -0.132 0.000 1.583 85 T HN 1.013 nan 8.240 nan 0.000 0.480 86 T N 3.245 117.788 114.554 -0.018 0.000 2.913 86 T HA 0.683 5.032 4.350 -0.001 0.000 0.297 86 T C 0.206 174.859 174.700 -0.078 0.000 1.029 86 T CA -0.792 61.305 62.100 -0.006 0.000 1.104 86 T CB 0.369 69.210 68.868 -0.045 0.000 0.964 86 T HN 0.499 nan 8.240 nan 0.000 0.532 87 I N 1.195 121.755 120.570 -0.015 0.000 2.693 87 I HA 0.633 4.803 4.170 -0.001 0.000 0.303 87 I C 0.443 176.546 176.117 -0.024 0.000 1.025 87 I CA -0.536 60.738 61.300 -0.043 0.000 1.086 87 I CB 1.963 39.973 38.000 0.016 0.000 1.268 87 I HN 0.878 nan 8.210 nan 0.000 0.440 88 T N 3.887 118.367 114.554 -0.125 0.000 2.868 88 T HA 0.389 4.738 4.350 -0.001 0.000 0.306 88 T C -0.668 173.859 174.700 -0.289 0.000 1.224 88 T CA -0.505 61.477 62.100 -0.196 0.000 1.012 88 T CB 0.945 69.839 68.868 0.043 0.000 1.221 88 T HN 0.615 nan 8.240 nan 0.000 0.499 89 R N 1.132 121.224 120.500 -0.680 0.000 3.158 89 R HA -0.135 4.204 4.340 -0.001 0.000 0.244 89 R C -2.355 173.916 176.300 -0.048 0.000 0.900 89 R CA 0.461 56.406 56.100 -0.258 0.000 0.618 89 R CB -2.107 28.205 30.300 0.020 0.000 1.061 89 R HN 0.572 nan 8.270 nan 0.000 0.471 90 P HA -0.118 nan 4.420 nan 0.000 0.216 90 P C 1.275 178.612 177.300 0.061 0.000 1.150 90 P CA 1.237 64.353 63.100 0.027 0.000 0.837 90 P CB 0.164 31.872 31.700 0.014 0.000 0.786 91 T N -0.161 114.413 114.554 0.033 0.000 2.821 91 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 91 T C 1.633 176.310 174.700 -0.038 0.000 1.046 91 T CA 0.938 63.049 62.100 0.019 0.000 1.139 91 T CB -0.845 68.043 68.868 0.034 0.000 0.871 91 T HN 0.025 nan 8.240 nan 0.000 0.454 92 L N 0.238 121.393 121.223 -0.112 0.000 2.093 92 L HA 0.148 4.487 4.340 -0.001 0.000 0.208 92 L C 1.133 177.739 176.870 -0.439 0.000 1.085 92 L CA 1.715 56.366 54.840 -0.314 0.000 0.755 92 L CB -0.564 41.203 42.059 -0.486 0.000 0.904 92 L HN 0.176 nan 8.230 nan 0.000 0.435 93 F N -0.993 118.947 119.950 -0.016 0.000 2.641 93 F HA 0.243 4.769 4.527 -0.001 0.000 0.302 93 F C 2.076 177.902 175.800 0.044 0.000 1.098 93 F CA -0.027 57.991 58.000 0.030 0.000 1.318 93 F CB -0.388 38.645 39.000 0.054 0.000 1.035 93 F HN 0.034 nan 8.300 nan 0.000 0.551 94 R N 0.973 121.540 120.500 0.111 0.000 2.136 94 R HA -0.228 4.111 4.340 -0.001 0.000 0.242 94 R C 2.011 178.339 176.300 0.047 0.000 1.131 94 R CA 2.579 58.717 56.100 0.064 0.000 0.937 94 R CB -1.070 29.246 30.300 0.028 0.000 0.863 94 R HN 0.137 nan 8.270 nan 0.000 0.435 95 S N -0.501 115.228 115.700 0.049 0.000 2.359 95 S HA -0.214 4.255 4.470 -0.001 0.000 0.222 95 S C 1.681 176.293 174.600 0.020 0.000 1.038 95 S CA 1.458 59.677 58.200 0.030 0.000 1.051 95 S CB -0.888 62.337 63.200 0.042 0.000 0.944 95 S HN 0.533 nan 8.310 nan 0.000 0.433 96 Y N 2.308 122.587 120.300 -0.035 0.000 2.081 96 Y HA -0.172 4.377 4.550 -0.001 0.000 0.280 96 Y C 2.021 177.812 175.900 -0.181 0.000 1.163 96 Y CA 1.418 59.466 58.100 -0.087 0.000 1.135 96 Y CB -0.632 37.841 38.460 0.021 0.000 0.970 96 Y HN 0.139 nan 8.280 nan 0.000 0.498 97 L N 0.119 121.246 121.223 -0.160 0.000 2.046 97 L HA -0.255 4.085 4.340 -0.001 0.000 0.208 97 L C 2.353 179.024 176.870 -0.331 0.000 1.077 97 L CA 1.780 56.434 54.840 -0.310 0.000 0.747 97 L CB -0.734 41.308 42.059 -0.029 0.000 0.896 97 L HN 0.337 nan 8.230 nan 0.000 0.432 98 N N 0.289 118.874 118.700 -0.192 0.000 2.051 98 N HA -0.268 4.471 4.740 -0.001 0.000 0.192 98 N C 1.838 177.223 175.510 -0.210 0.000 1.049 98 N CA 1.763 54.718 53.050 -0.158 0.000 0.845 98 N CB -0.199 38.237 38.487 -0.085 0.000 1.031 98 N HN 0.243 nan 8.380 nan 0.000 0.425 99 E N -0.459 119.615 120.200 -0.211 0.000 2.108 99 E HA -0.322 4.027 4.350 -0.001 0.000 0.203 99 E C 1.586 178.006 176.600 -0.300 0.000 1.022 99 E CA 1.467 57.742 56.400 -0.208 0.000 0.823 99 E CB -0.083 29.498 29.700 -0.199 0.000 0.744 99 E HN 0.483 nan 8.360 nan 0.000 0.456 100 Q N 0.191 119.652 119.800 -0.564 0.000 2.049 100 Q HA -0.069 4.270 4.340 -0.001 0.000 0.198 100 Q C 2.576 178.289 176.000 -0.479 0.000 0.971 100 Q CA 0.892 56.256 55.803 -0.732 0.000 0.833 100 Q CB -0.378 27.419 28.738 -1.569 0.000 0.896 100 Q HN 0.414 nan 8.270 nan 0.000 0.434 101 L N 0.396 121.380 121.223 -0.399 0.000 2.046 101 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 101 L C 2.430 179.287 176.870 -0.022 0.000 1.077 101 L CA 1.329 56.094 54.840 -0.125 0.000 0.747 101 L CB -0.689 41.310 42.059 -0.099 0.000 0.896 101 L HN 0.230 nan 8.230 nan 0.000 0.432 102 T N 0.407 114.928 114.554 -0.055 0.000 2.635 102 T HA -0.229 4.121 4.350 -0.001 0.000 0.267 102 T C 1.942 176.705 174.700 0.105 0.000 1.040 102 T CA 1.442 63.569 62.100 0.045 0.000 1.156 102 T CB -0.327 68.542 68.868 0.002 0.000 0.863 102 T HN 0.185 nan 8.240 nan 0.000 0.430 103 L N 0.412 121.654 121.223 0.030 0.000 1.971 103 L HA -0.116 4.223 4.340 -0.001 0.000 0.215 103 L C 2.539 179.483 176.870 0.122 0.000 1.072 103 L CA 1.463 56.337 54.840 0.057 0.000 0.758 103 L CB -0.684 41.382 42.059 0.012 0.000 0.889 103 L HN 0.272 nan 8.230 nan 0.000 0.433 104 L N -1.884 119.387 121.223 0.080 0.000 2.265 104 L HA -0.240 4.100 4.340 -0.001 0.000 0.215 104 L C 2.515 179.576 176.870 0.319 0.000 1.117 104 L CA 0.869 55.798 54.840 0.147 0.000 0.782 104 L CB -0.592 41.505 42.059 0.065 0.000 0.914 104 L HN 0.253 nan 8.230 nan 0.000 0.441 105 Y N 0.801 121.181 120.300 0.134 0.000 2.243 105 Y HA -0.173 4.376 4.550 -0.001 0.000 0.293 105 Y C 2.500 178.487 175.900 0.144 0.000 1.124 105 Y CA 1.318 59.502 58.100 0.140 0.000 1.159 105 Y CB -0.029 38.483 38.460 0.087 0.000 1.008 105 Y HN 0.200 nan 8.280 nan 0.000 0.527 106 Q N -0.267 119.611 119.800 0.129 0.000 1.909 106 Q HA -0.106 4.234 4.340 -0.001 0.000 0.209 106 Q C 1.756 177.781 176.000 0.041 0.000 0.974 106 Q CA 0.924 56.737 55.803 0.016 0.000 0.851 106 Q CB -0.406 28.370 28.738 0.063 0.000 0.904 106 Q HN 0.323 nan 8.270 nan 0.000 0.445 107 D N -0.073 120.367 120.400 0.068 0.000 2.292 107 D HA -0.198 4.441 4.640 -0.001 0.000 0.205 107 D C 1.184 177.425 176.300 -0.099 0.000 0.994 107 D CA 1.645 55.640 54.000 -0.009 0.000 0.897 107 D CB -0.032 40.779 40.800 0.018 0.000 0.907 107 D HN 0.348 nan 8.370 nan 0.000 0.467 108 Y N -0.947 119.390 120.300 0.063 0.000 2.432 108 Y HA 0.312 4.861 4.550 -0.001 0.000 0.252 108 Y C 1.330 177.386 175.900 0.260 0.000 1.097 108 Y CA 0.051 58.241 58.100 0.149 0.000 1.250 108 Y CB 0.838 39.281 38.460 -0.029 0.000 1.245 108 Y HN -0.057 nan 8.280 nan 0.000 0.522 109 G N 1.853 110.794 108.800 0.236 0.000 2.354 109 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.278 109 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.278 109 G C -0.031 175.020 174.900 0.251 0.000 0.953 109 G CA 0.222 45.381 45.100 0.098 0.000 1.346 109 G HN 0.591 nan 8.290 nan 0.000 0.467 110 A N 1.132 124.138 122.820 0.311 0.000 2.294 110 A HA 0.758 5.078 4.320 -0.001 0.000 0.330 110 A C 0.032 177.853 177.584 0.395 0.000 1.133 110 A CA -0.512 51.752 52.037 0.378 0.000 0.836 110 A CB 0.958 20.199 19.000 0.401 0.000 1.190 110 A HN 1.286 nan 8.150 nan 0.000 0.492 111 H N 1.472 120.685 119.070 0.238 0.000 2.761 111 H HA 0.519 5.075 4.556 -0.001 0.000 0.284 111 H C -0.551 174.894 175.328 0.196 0.000 1.105 111 H CA -0.401 55.770 56.048 0.204 0.000 1.352 111 H CB -0.306 29.539 29.762 0.139 0.000 1.423 111 H HN 0.441 nan 8.280 nan 0.000 0.464 112 I N 4.175 124.670 120.570 -0.125 0.000 2.440 112 I HA 0.265 4.434 4.170 -0.001 0.000 0.294 112 I C -0.113 175.807 176.117 -0.329 0.000 0.995 112 I CA -0.454 60.758 61.300 -0.146 0.000 1.306 112 I CB 1.275 39.248 38.000 -0.045 0.000 1.407 112 I HN 0.671 nan 8.210 nan 0.000 0.501 113 S N 4.541 120.128 115.700 -0.188 0.000 2.543 113 S HA 0.687 5.156 4.470 -0.001 0.000 0.271 113 S C -1.079 173.506 174.600 -0.024 0.000 1.148 113 S CA -0.799 57.325 58.200 -0.126 0.000 0.914 113 S CB 1.674 64.796 63.200 -0.130 0.000 1.096 113 S HN 0.263 nan 8.310 nan 0.000 0.471 114 V N 3.800 123.716 119.914 0.003 0.000 2.555 114 V HA 0.885 5.004 4.120 -0.001 0.000 0.302 114 V C -0.933 175.190 176.094 0.048 0.000 1.038 114 V CA -0.339 61.982 62.300 0.035 0.000 0.887 114 V CB 1.473 33.320 31.823 0.040 0.000 0.991 114 V HN 1.068 nan 8.190 nan 0.000 0.434 115 Q N 3.687 123.525 119.800 0.063 0.000 2.666 115 Q HA 0.424 4.763 4.340 -0.001 0.000 0.276 115 Q C -3.339 172.709 176.000 0.079 0.000 0.952 115 Q CA -2.093 53.749 55.803 0.065 0.000 0.850 115 Q CB 1.265 30.035 28.738 0.055 0.000 1.512 115 Q HN 0.375 nan 8.270 nan 0.000 0.395 116 P HA -0.016 nan 4.420 nan 0.000 0.261 116 P C -0.063 177.284 177.300 0.078 0.000 1.173 116 P CA 0.858 64.009 63.100 0.086 0.000 0.760 116 P CB 0.560 32.297 31.700 0.062 0.000 0.783 117 S N 3.022 118.787 115.700 0.107 0.000 2.666 117 S HA 0.227 4.697 4.470 -0.001 0.000 0.279 117 S C 0.685 175.288 174.600 0.005 0.000 1.149 117 S CA -0.314 57.930 58.200 0.074 0.000 1.020 117 S CB 0.627 63.924 63.200 0.161 0.000 1.127 117 S HN 0.322 nan 8.310 nan 0.000 0.537 118 Q N 0.137 119.847 119.800 -0.150 0.000 2.219 118 Q HA 0.244 4.583 4.340 -0.001 0.000 0.209 118 Q C -0.654 175.206 176.000 -0.234 0.000 0.854 118 Q CA 0.161 55.838 55.803 -0.210 0.000 0.960 118 Q CB 0.015 28.586 28.738 -0.279 0.000 1.116 118 Q HN 0.635 nan 8.270 nan 0.000 0.500 119 H N 0.771 119.943 119.070 0.171 0.000 2.504 119 H HA 0.341 4.896 4.556 -0.001 0.000 0.322 119 H C -0.129 175.382 175.328 0.305 0.000 1.055 119 H CA -0.214 55.974 56.048 0.232 0.000 1.231 119 H CB 1.008 30.920 29.762 0.251 0.000 1.417 119 H HN 0.049 nan 8.280 nan 0.000 0.472 120 E N 2.847 123.262 120.200 0.359 0.000 2.343 120 E HA 0.233 4.582 4.350 -0.001 0.000 0.269 120 E C 0.244 176.981 176.600 0.228 0.000 1.047 120 E CA -0.575 55.990 56.400 0.275 0.000 0.874 120 E CB 1.686 31.555 29.700 0.281 0.000 1.033 120 E HN 0.449 nan 8.360 nan 0.000 0.409 121 I N 4.362 124.911 120.570 -0.035 0.000 2.436 121 I HA 0.088 4.257 4.170 -0.001 0.000 0.289 121 I C -2.111 174.047 176.117 0.067 0.000 1.083 121 I CA -1.959 59.228 61.300 -0.188 0.000 1.372 121 I CB 0.222 37.959 38.000 -0.439 0.000 1.408 121 I HN 0.134 nan 8.210 nan 0.000 0.516 122 P HA -0.119 nan 4.420 nan 0.000 0.262 122 P C 0.294 177.505 177.300 -0.149 0.000 1.182 122 P CA 0.156 63.248 63.100 -0.013 0.000 0.761 122 P CB 0.224 31.846 31.700 -0.130 0.000 0.795 123 Y N 5.530 125.743 120.300 -0.145 0.000 2.241 123 Y HA -0.139 4.410 4.550 -0.001 0.000 0.286 123 Y C -1.130 174.632 175.900 -0.230 0.000 1.166 123 Y CA 1.309 59.280 58.100 -0.215 0.000 1.203 123 Y CB -2.881 35.420 38.460 -0.265 0.000 0.977 123 Y HN 0.353 nan 8.280 nan 0.000 0.529 124 P HA -0.143 nan 4.420 nan 0.000 0.220 124 P C 0.724 177.831 177.300 -0.322 0.000 1.148 124 P CA 1.637 64.374 63.100 -0.605 0.000 0.803 124 P CB -0.269 30.930 31.700 -0.834 0.000 0.782 125 Y N -1.285 118.954 120.300 -0.102 0.000 2.546 125 Y HA 0.003 4.552 4.550 -0.001 0.000 0.287 125 Y C 1.942 177.829 175.900 -0.022 0.000 1.158 125 Y CA 0.053 58.136 58.100 -0.028 0.000 1.307 125 Y CB -1.107 37.382 38.460 0.049 0.000 1.036 125 Y HN -0.084 nan 8.280 nan 0.000 0.532 126 V N -3.380 116.567 119.914 0.055 0.000 3.661 126 V HA 0.237 4.356 4.120 -0.001 0.000 0.271 126 V C 0.640 176.723 176.094 -0.020 0.000 1.315 126 V CA -0.108 62.190 62.300 -0.003 0.000 1.072 126 V CB -0.191 31.586 31.823 -0.075 0.000 0.830 126 V HN 0.059 nan 8.190 nan 0.000 0.443 127 I N 2.335 122.897 120.570 -0.013 0.000 2.329 127 I HA 0.197 4.367 4.170 -0.001 0.000 0.295 127 I C 1.065 177.174 176.117 -0.012 0.000 1.109 127 I CA 0.125 61.414 61.300 -0.019 0.000 1.297 127 I CB 0.825 38.821 38.000 -0.007 0.000 1.433 127 I HN 0.139 nan 8.210 nan 0.000 0.509 128 D N 4.575 124.967 120.400 -0.015 0.000 2.077 128 D HA -0.029 4.610 4.640 -0.001 0.000 0.197 128 D C 1.491 177.783 176.300 -0.014 0.000 0.983 128 D CA 1.271 55.265 54.000 -0.011 0.000 0.841 128 D CB -0.110 40.681 40.800 -0.014 0.000 0.992 128 D HN 0.590 nan 8.370 nan 0.000 0.450 129 G N -0.315 108.474 108.800 -0.017 0.000 2.794 129 G HA2 0.085 4.044 3.960 -0.001 0.000 0.249 129 G HA3 0.085 4.044 3.960 -0.001 0.000 0.249 129 G C 0.055 174.946 174.900 -0.015 0.000 1.236 129 G CA -0.112 44.979 45.100 -0.016 0.000 0.880 129 G HN 0.267 nan 8.290 nan 0.000 0.586 130 S N -0.507 115.185 115.700 -0.013 0.000 2.554 130 S HA 0.031 4.500 4.470 -0.001 0.000 0.290 130 S C 0.619 175.209 174.600 -0.016 0.000 1.309 130 S CA -0.106 58.086 58.200 -0.013 0.000 1.047 130 S CB 0.010 63.205 63.200 -0.009 0.000 0.828 130 S HN 0.498 nan 8.310 nan 0.000 0.509 131 E N 2.286 122.474 120.200 -0.020 0.000 2.492 131 E HA 0.040 4.390 4.350 -0.001 0.000 0.266 131 E C -0.068 176.526 176.600 -0.011 0.000 1.047 131 E CA 0.422 56.811 56.400 -0.019 0.000 0.968 131 E CB 0.104 29.786 29.700 -0.030 0.000 0.960 131 E HN 0.523 nan 8.360 nan 0.000 0.452 132 L N 1.695 122.917 121.223 -0.002 0.000 2.456 132 L HA 0.079 4.418 4.340 -0.001 0.000 0.272 132 L C 1.194 178.063 176.870 -0.001 0.000 1.189 132 L CA 0.334 55.172 54.840 -0.004 0.000 0.846 132 L CB 0.147 42.203 42.059 -0.004 0.000 1.111 132 L HN 0.709 nan 8.230 nan 0.000 0.475 133 T N -0.799 113.753 114.554 -0.004 0.000 3.228 133 T HA 0.316 4.665 4.350 -0.001 0.000 0.278 133 T C 0.334 175.035 174.700 0.002 0.000 1.014 133 T CA -0.627 61.472 62.100 -0.001 0.000 0.904 133 T CB -0.110 68.756 68.868 -0.003 0.000 1.110 133 T HN 0.118 nan 8.240 nan 0.000 0.541 134 L N 3.572 124.798 121.223 0.004 0.000 2.477 134 L HA 0.212 4.551 4.340 -0.001 0.000 0.289 134 L C 0.912 177.791 176.870 0.015 0.000 1.279 134 L CA 0.441 55.287 54.840 0.010 0.000 0.825 134 L CB -0.029 42.040 42.059 0.018 0.000 1.085 134 L HN 0.541 nan 8.230 nan 0.000 0.548 135 D N -0.633 119.779 120.400 0.020 0.000 2.478 135 D HA 0.224 4.864 4.640 -0.001 0.000 0.274 135 D C 1.032 177.349 176.300 0.028 0.000 1.234 135 D CA -0.535 53.476 54.000 0.020 0.000 1.069 135 D CB 0.463 41.273 40.800 0.017 0.000 1.113 135 D HN 0.187 nan 8.370 nan 0.000 0.571 136 R N 0.157 120.672 120.500 0.025 0.000 2.132 136 R HA -0.072 4.267 4.340 -0.001 0.000 0.233 136 R C 0.973 177.296 176.300 0.039 0.000 1.125 136 R CA 1.015 57.132 56.100 0.027 0.000 0.914 136 R CB -1.664 28.649 30.300 0.022 0.000 0.845 136 R HN 0.550 nan 8.270 nan 0.000 0.431 140 A N 1.736 124.568 122.820 0.020 0.000 1.917 140 A HA 0.039 4.359 4.320 -0.001 0.000 0.219 140 A C 2.131 179.674 177.584 -0.067 0.000 1.182 140 A CA 2.535 54.564 52.037 -0.014 0.000 0.633 140 A CB -1.504 17.496 19.000 0.000 0.000 0.819 140 A HN 0.682 nan 8.150 nan 0.000 0.448 141 G N -0.612 108.193 108.800 0.008 0.000 2.418 141 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.217 141 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.217 141 G C 1.581 176.348 174.900 -0.223 0.000 1.158 141 G CA 0.967 46.063 45.100 -0.007 0.000 0.771 141 G HN 0.430 nan 8.290 nan 0.000 0.545 142 L N 0.911 122.014 121.223 -0.200 0.000 1.961 142 L HA -0.109 4.230 4.340 -0.001 0.000 0.210 142 L C 3.405 180.224 176.870 -0.084 0.000 1.072 142 L CA 1.973 56.649 54.840 -0.273 0.000 0.749 142 L CB -0.879 40.880 42.059 -0.499 0.000 0.889 142 L HN 0.445 nan 8.230 nan 0.000 0.432 143 T N -2.821 111.732 114.554 -0.001 0.000 2.977 143 T HA -0.245 4.104 4.350 -0.001 0.000 0.271 143 T C 1.848 176.533 174.700 -0.024 0.000 1.105 143 T CA 1.104 63.267 62.100 0.105 0.000 1.116 143 T CB -0.281 68.638 68.868 0.084 0.000 0.878 143 T HN 0.293 nan 8.240 nan 0.000 0.509 144 R N -0.666 119.717 120.500 -0.194 0.000 2.090 144 R HA 0.094 4.433 4.340 -0.001 0.000 0.219 144 R C 1.178 177.207 176.300 -0.452 0.000 1.100 144 R CA 0.656 56.518 56.100 -0.396 0.000 0.991 144 R CB 0.081 29.972 30.300 -0.682 0.000 0.893 144 R HN 0.492 nan 8.270 nan 0.000 0.443 145 Y N -1.444 118.775 120.300 -0.135 0.000 2.467 145 Y HA 0.311 4.860 4.550 -0.001 0.000 0.250 145 Y C -0.257 175.347 175.900 -0.493 0.000 1.155 145 Y CA -0.378 57.532 58.100 -0.317 0.000 1.249 145 Y CB 0.443 38.616 38.460 -0.478 0.000 1.146 145 Y HN -0.131 nan 8.280 nan 0.000 0.524 146 F N 0.079 120.033 119.950 0.006 0.000 2.575 146 F HA 0.554 5.080 4.527 -0.001 0.000 0.330 146 F C -2.307 173.572 175.800 0.131 0.000 1.056 146 F CA -3.155 54.870 58.000 0.042 0.000 0.964 146 F CB 0.878 39.791 39.000 -0.144 0.000 1.258 146 F HN -0.327 nan 8.300 nan 0.000 0.484 147 P HA 0.161 nan 4.420 nan 0.000 0.270 147 P C -1.003 176.428 177.300 0.219 0.000 1.242 147 P CA 0.131 63.389 63.100 0.263 0.000 0.768 147 P CB 0.355 32.206 31.700 0.252 0.000 0.820 148 T N 0.443 115.080 114.554 0.138 0.000 2.950 148 T HA 0.511 4.861 4.350 -0.001 0.000 0.288 148 T C 0.234 174.929 174.700 -0.008 0.000 1.035 148 T CA -0.823 61.281 62.100 0.007 0.000 1.028 148 T CB 0.895 69.787 68.868 0.039 0.000 1.109 148 T HN 0.354 nan 8.240 nan 0.000 0.514 149 T N -0.007 114.498 114.554 -0.081 0.000 2.918 149 T HA 0.425 4.774 4.350 -0.001 0.000 0.302 149 T C -0.468 174.238 174.700 0.010 0.000 1.045 149 T CA -0.504 61.594 62.100 -0.004 0.000 1.114 149 T CB 0.223 69.088 68.868 -0.006 0.000 0.965 149 T HN 0.681 nan 8.240 nan 0.000 0.540 150 E N 1.526 121.738 120.200 0.021 0.000 2.366 150 E HA 0.439 4.788 4.350 -0.001 0.000 0.278 150 E C -0.696 175.894 176.600 -0.016 0.000 0.923 150 E CA -1.056 55.349 56.400 0.008 0.000 0.761 150 E CB 1.669 31.384 29.700 0.025 0.000 1.231 150 E HN 0.345 nan 8.360 nan 0.000 0.443 169 S N 0.894 116.527 115.700 -0.112 0.000 2.599 169 S HA 0.614 5.084 4.470 -0.001 0.000 0.287 169 S C -2.818 171.724 174.600 -0.097 0.000 1.105 169 S CA -1.286 56.803 58.200 -0.185 0.000 0.899 169 S CB 2.478 65.475 63.200 -0.339 0.000 1.100 169 S HN -0.229 nan 8.310 nan 0.000 0.482 170 P HA 0.131 nan 4.420 nan 0.000 0.266 170 P C 0.336 177.617 177.300 -0.032 0.000 1.215 170 P CA -0.210 62.851 63.100 -0.066 0.000 0.763 170 P CB 0.420 32.063 31.700 -0.094 0.000 0.806 171 L N 3.897 125.030 121.223 -0.151 0.000 2.162 171 L HA 0.075 4.414 4.340 -0.001 0.000 0.205 171 L C 0.692 177.169 176.870 -0.654 0.000 1.086 171 L CA 1.606 56.214 54.840 -0.386 0.000 0.778 171 L CB -0.321 41.418 42.059 -0.533 0.000 0.928 171 L HN 0.400 nan 8.230 nan 0.000 0.446 172 S N -3.543 111.881 115.700 -0.460 0.000 2.704 172 S HA 0.341 4.811 4.470 -0.001 0.000 0.296 172 S C 0.847 175.233 174.600 -0.357 0.000 1.138 172 S CA -0.623 57.371 58.200 -0.343 0.000 0.875 172 S CB 0.454 63.615 63.200 -0.065 0.000 1.151 172 S HN 0.226 nan 8.310 nan 0.000 0.500 173 H N -0.198 118.732 119.070 -0.235 0.000 2.389 173 H HA 0.202 4.757 4.556 -0.001 0.000 0.299 173 H C -0.385 174.462 175.328 -0.801 0.000 1.081 173 H CA 1.274 56.970 56.048 -0.585 0.000 1.345 173 H CB -0.099 29.138 29.762 -0.874 0.000 1.393 173 H HN 0.497 nan 8.280 nan 0.000 0.520 174 F N 1.271 121.234 119.950 0.021 0.000 2.563 174 F HA 0.211 4.737 4.527 -0.001 0.000 0.316 174 F C 0.383 176.106 175.800 -0.128 0.000 1.076 174 F CA -1.413 56.550 58.000 -0.061 0.000 0.921 174 F CB 1.479 40.421 39.000 -0.096 0.000 1.209 174 F HN -0.051 nan 8.300 nan 0.000 0.462 175 D N 1.497 121.914 120.400 0.030 0.000 2.294 175 D HA 0.371 5.010 4.640 -0.001 0.000 0.250 175 D C 0.971 177.156 176.300 -0.192 0.000 1.058 175 D CA -0.209 53.728 54.000 -0.105 0.000 0.950 175 D CB 1.837 42.549 40.800 -0.146 0.000 1.158 175 D HN 0.627 nan 8.370 nan 0.000 0.453 176 A N 2.515 125.132 122.820 -0.339 0.000 1.909 176 A HA -0.323 3.997 4.320 -0.001 0.000 0.221 176 A C 2.230 179.503 177.584 -0.517 0.000 1.223 176 A CA 1.996 53.686 52.037 -0.578 0.000 0.658 176 A CB -0.696 17.589 19.000 -1.192 0.000 0.831 176 A HN 0.742 nan 8.150 nan 0.000 0.462 177 R N -1.562 118.674 120.500 -0.440 0.000 2.081 177 R HA -0.150 4.189 4.340 -0.001 0.000 0.235 177 R C 2.437 178.688 176.300 -0.081 0.000 1.131 177 R CA 1.553 57.564 56.100 -0.149 0.000 0.960 177 R CB -0.350 29.924 30.300 -0.043 0.000 0.856 177 R HN 0.533 nan 8.270 nan 0.000 0.436 178 R N 1.173 121.621 120.500 -0.086 0.000 2.096 178 R HA -0.079 4.260 4.340 -0.001 0.000 0.235 178 R C 1.934 178.214 176.300 -0.032 0.000 1.127 178 R CA 1.361 57.454 56.100 -0.013 0.000 0.968 178 R CB -0.616 29.714 30.300 0.050 0.000 0.861 178 R HN 0.039 nan 8.270 nan 0.000 0.440 179 V N 0.942 120.781 119.914 -0.124 0.000 2.379 179 V HA -0.168 3.952 4.120 -0.001 0.000 0.245 179 V C 1.680 177.672 176.094 -0.169 0.000 1.044 179 V CA 2.077 64.277 62.300 -0.168 0.000 1.036 179 V CB -0.534 31.175 31.823 -0.191 0.000 0.664 179 V HN 0.297 nan 8.190 nan 0.000 0.453 180 D N -0.363 119.881 120.400 -0.259 0.000 2.144 180 D HA -0.159 4.480 4.640 -0.001 0.000 0.200 180 D C 1.888 177.855 176.300 -0.555 0.000 0.978 180 D CA 1.160 54.843 54.000 -0.527 0.000 0.833 180 D CB -0.242 39.955 40.800 -1.006 0.000 0.961 180 D HN 0.427 nan 8.370 nan 0.000 0.470 181 F N 1.728 121.418 119.950 -0.434 0.000 2.069 181 F HA -0.235 4.292 4.527 -0.001 0.000 0.298 181 F C 2.435 178.142 175.800 -0.156 0.000 1.113 181 F CA 1.509 59.439 58.000 -0.116 0.000 1.214 181 F CB -0.267 38.735 39.000 0.004 0.000 0.978 181 F HN -0.166 nan 8.300 nan 0.000 0.474 182 S N 0.698 116.332 115.700 -0.110 0.000 2.387 182 S HA -0.078 4.391 4.470 -0.001 0.000 0.226 182 S C 2.109 176.506 174.600 -0.340 0.000 1.026 182 S CA 1.178 59.242 58.200 -0.227 0.000 0.972 182 S CB -0.460 62.751 63.200 0.018 0.000 0.814 182 S HN 0.363 nan 8.310 nan 0.000 0.477 183 L N 1.162 122.233 121.223 -0.254 0.000 2.046 183 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 183 L C 2.795 179.522 176.870 -0.239 0.000 1.077 183 L CA 1.220 55.922 54.840 -0.230 0.000 0.747 183 L CB -0.720 41.242 42.059 -0.163 0.000 0.896 183 L HN 0.319 nan 8.230 nan 0.000 0.432 184 A N 0.085 122.755 122.820 -0.250 0.000 1.877 184 A HA -0.234 4.085 4.320 -0.001 0.000 0.216 184 A C 2.330 179.726 177.584 -0.312 0.000 1.186 184 A CA 1.708 53.619 52.037 -0.210 0.000 0.620 184 A CB -0.419 18.507 19.000 -0.123 0.000 0.822 184 A HN 0.231 nan 8.150 nan 0.000 0.443 185 R N -0.474 119.707 120.500 -0.531 0.000 2.073 185 R HA 0.035 4.374 4.340 -0.001 0.000 0.234 185 R C 2.105 178.210 176.300 -0.325 0.000 1.134 185 R CA 1.173 56.886 56.100 -0.646 0.000 0.952 185 R CB -0.805 28.767 30.300 -1.213 0.000 0.850 185 R HN 0.556 nan 8.270 nan 0.000 0.433 186 L N 0.226 121.290 121.223 -0.264 0.000 2.013 186 L HA -0.292 4.047 4.340 -0.001 0.000 0.212 186 L C 2.629 179.506 176.870 0.012 0.000 1.073 186 L CA 1.803 56.600 54.840 -0.072 0.000 0.753 186 L CB -0.295 41.612 42.059 -0.255 0.000 0.890 186 L HN 0.238 nan 8.230 nan 0.000 0.432 187 R N -1.054 119.413 120.500 -0.055 0.000 2.070 187 R HA -0.265 4.074 4.340 -0.001 0.000 0.233 187 R C 2.437 178.733 176.300 -0.007 0.000 1.137 187 R CA 1.991 58.083 56.100 -0.013 0.000 0.945 187 R CB -0.430 29.842 30.300 -0.046 0.000 0.845 187 R HN 0.404 nan 8.270 nan 0.000 0.430 188 H N -0.616 118.364 119.070 -0.150 0.000 2.289 188 H HA -0.202 4.354 4.556 -0.001 0.000 0.296 188 H C 1.572 176.880 175.328 -0.033 0.000 1.091 188 H CA 2.514 58.471 56.048 -0.151 0.000 1.274 188 H CB -0.416 29.129 29.762 -0.362 0.000 1.364 188 H HN 0.302 nan 8.280 nan 0.000 0.490 189 Y N -0.376 119.889 120.300 -0.058 0.000 2.242 189 Y HA -0.103 4.446 4.550 -0.001 0.000 0.291 189 Y C 2.962 178.824 175.900 -0.063 0.000 1.137 189 Y CA 1.663 59.714 58.100 -0.082 0.000 1.181 189 Y CB -0.705 37.769 38.460 0.023 0.000 0.989 189 Y HN 0.272 nan 8.280 nan 0.000 0.527 190 T N -1.724 112.886 114.554 0.094 0.000 2.978 190 T HA 0.131 4.480 4.350 -0.001 0.000 0.262 190 T C 1.531 175.961 174.700 -0.450 0.000 1.063 190 T CA 1.080 63.148 62.100 -0.055 0.000 1.140 190 T CB -0.656 68.328 68.868 0.192 0.000 0.886 190 T HN 0.549 nan 8.240 nan 0.000 0.470 191 G N 1.758 110.190 108.800 -0.614 0.000 2.198 191 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.257 191 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.257 191 G C 0.174 174.768 174.900 -0.510 0.000 1.042 191 G CA 0.438 44.842 45.100 -1.160 0.000 0.791 191 G HN 0.558 nan 8.290 nan 0.000 0.502 192 T N 0.039 114.463 114.554 -0.218 0.000 2.900 192 T HA 0.602 4.951 4.350 -0.001 0.000 0.303 192 T C -2.987 171.719 174.700 0.010 0.000 1.142 192 T CA -0.947 61.120 62.100 -0.056 0.000 1.007 192 T CB 3.063 71.958 68.868 0.046 0.000 1.156 192 T HN -0.011 nan 8.240 nan 0.000 0.490 193 P HA 0.187 nan 4.420 nan 0.000 0.285 193 P C 1.222 178.452 177.300 -0.116 0.000 1.259 193 P CA -0.603 62.375 63.100 -0.203 0.000 0.794 193 P CB 0.633 32.045 31.700 -0.480 0.000 0.940 194 V N 0.840 120.722 119.914 -0.053 0.000 2.867 194 V HA -0.221 3.899 4.120 -0.001 0.000 0.260 194 V C 1.236 177.309 176.094 -0.035 0.000 1.099 194 V CA 1.629 63.927 62.300 -0.003 0.000 1.122 194 V CB -1.377 30.321 31.823 -0.208 0.000 0.708 194 V HN 0.332 nan 8.190 nan 0.000 0.490 195 E N 0.319 120.420 120.200 -0.165 0.000 2.268 195 E HA -0.085 4.264 4.350 -0.001 0.000 0.195 195 E C 1.935 178.553 176.600 0.030 0.000 0.995 195 E CA 1.557 57.884 56.400 -0.122 0.000 0.836 195 E CB -0.612 29.002 29.700 -0.143 0.000 0.763 195 E HN 0.874 nan 8.360 nan 0.000 0.491 196 H N -1.208 117.821 119.070 -0.068 0.000 2.535 196 H HA 0.098 4.653 4.556 -0.001 0.000 0.273 196 H C -0.098 174.976 175.328 -0.424 0.000 0.983 196 H CA -0.701 55.237 56.048 -0.182 0.000 1.238 196 H CB 0.050 29.686 29.762 -0.210 0.000 1.412 196 H HN 0.066 nan 8.280 nan 0.000 0.562 197 F N 2.725 122.425 119.950 -0.416 0.000 2.608 197 F HA -0.075 4.451 4.527 -0.001 0.000 0.380 197 F C 0.769 176.577 175.800 0.015 0.000 1.083 197 F CA 0.104 57.968 58.000 -0.226 0.000 1.266 197 F CB 0.497 39.436 39.000 -0.102 0.000 1.076 197 F HN 0.147 nan 8.300 nan 0.000 0.574 198 Q N 5.451 125.408 119.800 0.263 0.000 2.205 198 Q HA 0.239 4.578 4.340 -0.001 0.000 0.249 198 Q C -1.603 174.502 176.000 0.175 0.000 0.948 198 Q CA -2.062 53.884 55.803 0.239 0.000 0.895 198 Q CB 0.762 29.686 28.738 0.312 0.000 1.249 198 Q HN 0.286 nan 8.270 nan 0.000 0.458 199 P HA -0.072 nan 4.420 nan 0.000 0.222 199 P C -0.542 176.426 177.300 -0.554 0.000 1.147 199 P CA 1.184 64.112 63.100 -0.286 0.000 0.790 199 P CB 0.202 31.628 31.700 -0.457 0.000 0.780 200 F N -0.943 119.085 119.950 0.130 0.000 2.375 200 F HA 0.296 4.823 4.527 -0.001 0.000 0.361 200 F C 0.228 176.072 175.800 0.074 0.000 1.117 200 F CA -1.150 56.910 58.000 0.101 0.000 1.037 200 F CB 0.862 39.928 39.000 0.109 0.000 1.192 200 F HN -0.416 nan 8.300 nan 0.000 0.452 201 V N 4.398 124.382 119.914 0.117 0.000 2.732 201 V HA 0.527 4.646 4.120 -0.001 0.000 0.310 201 V C -0.636 175.346 176.094 -0.188 0.000 1.053 201 V CA -0.813 61.457 62.300 -0.050 0.000 0.957 201 V CB 2.121 33.861 31.823 -0.138 0.000 1.018 201 V HN 0.429 nan 8.190 nan 0.000 0.452 202 L N 3.553 124.585 121.223 -0.319 0.000 2.381 202 L HA 0.617 4.956 4.340 -0.001 0.000 0.274 202 L C -0.990 175.669 176.870 -0.352 0.000 0.988 202 L CA -0.059 54.596 54.840 -0.308 0.000 0.824 202 L CB 1.517 43.412 42.059 -0.274 0.000 1.263 202 L HN 0.409 nan 8.230 nan 0.000 0.410 203 F N 1.489 121.372 119.950 -0.111 0.000 2.420 203 F HA 0.752 5.278 4.527 -0.001 0.000 0.342 203 F C 0.700 176.383 175.800 -0.194 0.000 1.113 203 F CA -0.711 57.202 58.000 -0.144 0.000 1.059 203 F CB 2.006 40.905 39.000 -0.169 0.000 1.128 203 F HN 0.462 nan 8.300 nan 0.000 0.475 204 T N -1.112 113.461 114.554 0.033 0.000 2.906 204 T HA 0.428 4.777 4.350 -0.001 0.000 0.295 204 T C -0.165 174.533 174.700 -0.003 0.000 1.061 204 T CA -0.928 61.095 62.100 -0.128 0.000 1.000 204 T CB 1.754 70.493 68.868 -0.214 0.000 1.103 204 T HN 0.486 nan 8.240 nan 0.000 0.486 205 N N -0.199 118.492 118.700 -0.015 0.000 2.235 205 N HA 0.195 4.934 4.740 -0.001 0.000 0.231 205 N C -0.976 174.740 175.510 0.343 0.000 1.177 205 N CA -0.541 52.559 53.050 0.083 0.000 0.874 205 N CB 0.177 38.605 38.487 -0.098 0.000 1.097 205 N HN 0.608 nan 8.380 nan 0.000 0.518 206 Y N -0.347 120.116 120.300 0.272 0.000 2.396 206 Y HA 0.387 4.936 4.550 -0.001 0.000 0.332 206 Y C 1.201 177.300 175.900 0.332 0.000 1.034 206 Y CA -1.471 56.869 58.100 0.399 0.000 1.057 206 Y CB 1.575 40.442 38.460 0.678 0.000 1.220 206 Y HN -0.058 nan 8.280 nan 0.000 0.440 207 T N 4.193 118.791 114.554 0.073 0.000 2.685 207 T HA -0.167 4.183 4.350 -0.001 0.000 0.268 207 T C 1.882 176.354 174.700 -0.380 0.000 1.034 207 T CA 2.199 64.166 62.100 -0.222 0.000 1.149 207 T CB 0.028 68.616 68.868 -0.466 0.000 0.860 207 T HN 0.661 nan 8.240 nan 0.000 0.449 208 R N -0.620 119.378 120.500 -0.836 0.000 2.193 208 R HA -0.078 4.261 4.340 -0.001 0.000 0.229 208 R C 2.042 178.087 176.300 -0.425 0.000 1.110 208 R CA 1.082 56.773 56.100 -0.682 0.000 0.988 208 R CB -0.349 29.398 30.300 -0.922 0.000 0.871 208 R HN 0.558 nan 8.270 nan 0.000 0.458 209 Y N -0.255 119.893 120.300 -0.254 0.000 2.314 209 Y HA -0.190 4.359 4.550 -0.001 0.000 0.293 209 Y C 2.453 178.291 175.900 -0.104 0.000 1.129 209 Y CA 1.223 59.254 58.100 -0.116 0.000 1.201 209 Y CB -0.245 38.189 38.460 -0.043 0.000 0.999 209 Y HN -0.082 nan 8.280 nan 0.000 0.541 210 V N -1.677 118.246 119.914 0.016 0.000 2.453 210 V HA -0.160 3.960 4.120 -0.001 0.000 0.247 210 V C 1.706 177.683 176.094 -0.195 0.000 1.048 210 V CA 2.033 64.239 62.300 -0.156 0.000 1.049 210 V CB -0.383 31.195 31.823 -0.410 0.000 0.672 210 V HN 0.173 nan 8.190 nan 0.000 0.457 211 D N 0.613 120.919 120.400 -0.157 0.000 2.087 211 D HA -0.208 4.431 4.640 -0.001 0.000 0.192 211 D C 2.159 178.394 176.300 -0.108 0.000 0.993 211 D CA 2.120 56.033 54.000 -0.145 0.000 0.828 211 D CB -0.338 40.365 40.800 -0.161 0.000 0.968 211 D HN 0.560 nan 8.370 nan 0.000 0.448 212 E N -0.316 119.824 120.200 -0.101 0.000 2.160 212 E HA -0.148 4.201 4.350 -0.001 0.000 0.195 212 E C 1.770 178.393 176.600 0.038 0.000 0.991 212 E CA 0.457 56.822 56.400 -0.059 0.000 0.810 212 E CB -0.357 29.276 29.700 -0.111 0.000 0.742 212 E HN 0.273 nan 8.360 nan 0.000 0.466 213 F N -0.589 119.297 119.950 -0.107 0.000 2.149 213 F HA -0.084 4.442 4.527 -0.001 0.000 0.294 213 F C 2.046 177.839 175.800 -0.012 0.000 1.095 213 F CA 0.889 58.860 58.000 -0.048 0.000 1.276 213 F CB -0.486 38.458 39.000 -0.093 0.000 1.023 213 F HN -0.129 nan 8.300 nan 0.000 0.480 214 V N 1.622 121.455 119.914 -0.135 0.000 2.332 214 V HA -0.329 3.791 4.120 -0.001 0.000 0.248 214 V C 2.640 178.611 176.094 -0.204 0.000 1.055 214 V CA 2.309 64.456 62.300 -0.256 0.000 1.038 214 V CB -0.811 30.850 31.823 -0.270 0.000 0.651 214 V HN 0.347 nan 8.190 nan 0.000 0.450 215 R N -0.990 119.439 120.500 -0.119 0.000 2.113 215 R HA -0.289 4.051 4.340 -0.001 0.000 0.231 215 R C 2.218 178.478 176.300 -0.066 0.000 1.129 215 R CA 2.701 58.754 56.100 -0.078 0.000 0.915 215 R CB -0.730 29.546 30.300 -0.040 0.000 0.837 215 R HN 0.594 nan 8.270 nan 0.000 0.430 216 W N 1.179 122.340 121.300 -0.233 0.000 2.313 216 W HA -0.144 4.515 4.660 -0.001 0.000 0.293 216 W C 1.733 178.052 176.519 -0.333 0.000 1.216 216 W CA 2.066 59.266 57.345 -0.241 0.000 1.223 216 W CB -0.624 28.703 29.460 -0.223 0.000 1.138 216 W HN 0.346 nan 8.180 nan 0.000 0.535 217 G N -0.321 108.238 108.800 -0.403 0.000 2.424 217 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.214 217 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.214 217 G C 1.400 175.988 174.900 -0.520 0.000 1.202 217 G CA 1.399 46.078 45.100 -0.701 0.000 0.793 217 G HN 0.357 nan 8.290 nan 0.000 0.534 218 C N 0.679 119.773 119.300 -0.342 0.000 2.401 218 C HA -0.085 4.374 4.460 -0.001 0.000 0.276 218 C C 3.434 178.273 174.990 -0.251 0.000 1.233 218 C CA 1.516 60.385 59.018 -0.248 0.000 1.753 218 C CB -0.873 26.765 27.740 -0.170 0.000 2.029 218 C HN 0.545 nan 8.230 nan 0.000 0.478 219 S N 0.034 115.569 115.700 -0.275 0.000 2.353 219 S HA -0.246 4.223 4.470 -0.001 0.000 0.222 219 S C 1.953 176.362 174.600 -0.318 0.000 1.035 219 S CA 1.820 59.868 58.200 -0.253 0.000 1.025 219 S CB -0.394 62.668 63.200 -0.231 0.000 0.902 219 S HN 0.610 nan 8.310 nan 0.000 0.440 220 Q N 0.934 120.419 119.800 -0.525 0.000 2.112 220 Q HA -0.068 4.272 4.340 -0.001 0.000 0.206 220 Q C 2.293 178.141 176.000 -0.253 0.000 0.987 220 Q CA 1.672 57.194 55.803 -0.468 0.000 0.858 220 Q CB -0.802 27.492 28.738 -0.740 0.000 0.905 220 Q HN 0.694 nan 8.270 nan 0.000 0.420 221 I N 0.009 120.429 120.570 -0.250 0.000 2.163 221 I HA -0.305 3.864 4.170 -0.001 0.000 0.243 221 I C 1.938 177.978 176.117 -0.128 0.000 1.085 221 I CA 0.778 61.979 61.300 -0.165 0.000 1.347 221 I CB -0.279 37.614 38.000 -0.180 0.000 1.044 221 I HN 0.172 nan 8.210 nan 0.000 0.408 222 L N 0.349 121.493 121.223 -0.132 0.000 2.017 222 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 222 L C 1.185 178.002 176.870 -0.087 0.000 1.073 222 L CA 1.443 56.225 54.840 -0.098 0.000 0.745 222 L CB -1.151 40.852 42.059 -0.094 0.000 0.894 222 L HN 0.242 nan 8.230 nan 0.000 0.432 223 D N 0.338 120.676 120.400 -0.102 0.000 2.426 223 D HA -0.040 4.599 4.640 -0.001 0.000 0.261 223 D C -1.783 174.472 176.300 -0.075 0.000 1.245 223 D CA -1.383 52.567 54.000 -0.084 0.000 0.917 223 D CB 1.135 41.879 40.800 -0.093 0.000 1.123 223 D HN 0.046 nan 8.370 nan 0.000 0.508 224 P HA -0.023 nan 4.420 nan 0.000 0.234 224 P C 0.297 177.564 177.300 -0.054 0.000 1.167 224 P CA 0.590 63.659 63.100 -0.052 0.000 0.763 224 P CB 0.362 32.038 31.700 -0.039 0.000 0.835 225 D N -1.796 118.570 120.400 -0.057 0.000 2.346 225 D HA 0.017 4.656 4.640 -0.001 0.000 0.206 225 D C 0.707 176.960 176.300 -0.078 0.000 1.001 225 D CA 0.537 54.503 54.000 -0.056 0.000 0.871 225 D CB 0.010 40.784 40.800 -0.043 0.000 0.943 225 D HN 0.084 nan 8.370 nan 0.000 0.518 226 S N 1.295 116.941 115.700 -0.091 0.000 2.549 226 S HA 0.125 4.595 4.470 -0.001 0.000 0.279 226 S C -1.693 172.795 174.600 -0.188 0.000 1.321 226 S CA -1.186 56.938 58.200 -0.128 0.000 1.054 226 S CB 1.645 64.787 63.200 -0.097 0.000 0.899 226 S HN -0.201 nan 8.310 nan 0.000 0.497 227 P HA 0.028 nan 4.420 nan 0.000 0.223 227 P C -0.713 176.387 177.300 -0.333 0.000 1.151 227 P CA 0.634 63.527 63.100 -0.344 0.000 0.787 227 P CB -0.029 31.410 31.700 -0.435 0.000 0.788 228 Y N 0.738 120.969 120.300 -0.115 0.000 2.650 228 Y HA 0.045 4.594 4.550 -0.001 0.000 0.342 228 Y C 1.821 177.628 175.900 -0.155 0.000 1.110 228 Y CA -0.173 57.837 58.100 -0.149 0.000 1.438 228 Y CB -0.668 37.639 38.460 -0.256 0.000 1.181 228 Y HN 0.029 nan 8.280 nan 0.000 0.526 229 I N -0.474 120.097 120.570 0.001 0.000 4.070 229 I HA 0.645 4.814 4.170 -0.001 0.000 0.328 229 I C 0.546 176.608 176.117 -0.092 0.000 1.298 229 I CA -0.013 61.265 61.300 -0.036 0.000 1.173 229 I CB 0.468 38.466 38.000 -0.004 0.000 1.051 229 I HN 0.425 nan 8.210 nan 0.000 0.409 230 A N 1.425 124.144 122.820 -0.168 0.000 2.606 230 A HA 0.777 5.096 4.320 -0.001 0.000 0.293 230 A C -1.834 175.450 177.584 -0.501 0.000 1.082 230 A CA -0.486 51.279 52.037 -0.453 0.000 0.685 230 A CB 1.981 20.588 19.000 -0.655 0.000 1.284 230 A HN 0.242 nan 8.150 nan 0.000 0.408 231 L N 1.056 121.865 121.223 -0.690 0.000 2.471 231 L HA 0.599 4.938 4.340 -0.001 0.000 0.263 231 L C -0.129 176.472 176.870 -0.449 0.000 0.985 231 L CA 0.116 54.700 54.840 -0.425 0.000 0.868 231 L CB 1.539 43.439 42.059 -0.266 0.000 1.203 231 L HN 0.687 nan 8.230 nan 0.000 0.429 232 S N 3.870 119.375 115.700 -0.326 0.000 2.528 232 S HA 0.511 4.981 4.470 -0.001 0.000 0.277 232 S C -0.292 174.292 174.600 -0.025 0.000 1.297 232 S CA -0.306 57.835 58.200 -0.097 0.000 1.052 232 S CB -0.022 63.268 63.200 0.150 0.000 0.917 232 S HN 0.772 nan 8.310 nan 0.000 0.492 233 C N 4.140 123.409 119.300 -0.051 0.000 2.456 233 C HA 0.785 5.244 4.460 -0.001 0.000 0.325 233 C C 0.827 175.536 174.990 -0.467 0.000 1.217 233 C CA -1.155 57.713 59.018 -0.250 0.000 1.687 233 C CB 0.448 28.226 27.740 0.063 0.000 2.270 233 C HN 1.027 nan 8.230 nan 0.000 0.499 234 A N 1.953 124.142 122.820 -1.051 0.000 2.548 234 A HA 0.471 4.790 4.320 -0.001 0.000 0.247 234 A C 1.343 178.649 177.584 -0.463 0.000 1.067 234 A CA 1.040 52.536 52.037 -0.901 0.000 0.757 234 A CB -0.678 17.522 19.000 -1.334 0.000 0.996 234 A HN 2.219 nan 8.150 nan 0.000 0.504 235 G N 0.972 109.578 108.800 -0.324 0.000 2.307 235 G HA2 0.217 4.177 3.960 -0.001 0.000 0.210 235 G HA3 0.217 4.177 3.960 -0.001 0.000 0.210 235 G C 1.393 176.287 174.900 -0.010 0.000 1.005 235 G CA 0.917 45.993 45.100 -0.041 0.000 0.634 235 G HN 2.649 nan 8.290 nan 0.000 0.496 236 G N -0.073 108.710 108.800 -0.029 0.000 3.033 236 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.196 236 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.196 236 G C 0.098 175.063 174.900 0.110 0.000 1.078 236 G CA 0.500 45.628 45.100 0.048 0.000 0.805 236 G HN 1.198 nan 8.290 nan 0.000 0.472 237 N N 0.966 119.720 118.700 0.090 0.000 2.138 237 N HA 0.207 4.947 4.740 -0.001 0.000 0.271 237 N C -0.431 175.186 175.510 0.179 0.000 1.272 237 N CA 0.800 53.924 53.050 0.123 0.000 0.819 237 N CB 0.173 38.715 38.487 0.091 0.000 1.052 237 N HN 0.440 nan 8.380 nan 0.000 0.479 238 W N 5.936 127.242 121.300 0.009 0.000 2.424 238 W HA 0.497 5.157 4.660 -0.001 0.000 0.318 238 W C -1.554 174.958 176.519 -0.012 0.000 1.016 238 W CA -0.592 56.745 57.345 -0.013 0.000 1.268 238 W CB 0.437 29.886 29.460 -0.019 0.000 1.297 238 W HN 0.339 nan 8.180 nan 0.000 0.428 239 I N 5.869 126.196 120.570 -0.405 0.000 2.354 239 I HA 0.256 4.425 4.170 -0.001 0.000 0.292 239 I C 0.404 176.279 176.117 -0.403 0.000 0.989 239 I CA -0.097 61.039 61.300 -0.272 0.000 1.188 239 I CB 2.223 40.118 38.000 -0.175 0.000 1.342 239 I HN 0.236 nan 8.210 nan 0.000 0.457 240 T N 3.406 117.858 114.554 -0.171 0.000 2.888 240 T HA 0.543 4.892 4.350 -0.001 0.000 0.288 240 T C 1.102 175.767 174.700 -0.058 0.000 1.063 240 T CA 0.181 62.218 62.100 -0.104 0.000 1.010 240 T CB 1.747 70.664 68.868 0.082 0.000 1.214 240 T HN 0.621 nan 8.240 nan 0.000 0.533 241 A N 1.238 124.031 122.820 -0.045 0.000 1.940 241 A HA -0.090 4.230 4.320 -0.001 0.000 0.221 241 A C 1.075 178.645 177.584 -0.023 0.000 1.190 241 A CA 2.100 54.112 52.037 -0.041 0.000 0.647 241 A CB -0.632 18.351 19.000 -0.029 0.000 0.821 241 A HN 0.815 nan 8.150 nan 0.000 0.457 242 E N 0.460 120.661 120.200 0.001 0.000 2.373 242 E HA 0.334 4.683 4.350 -0.001 0.000 0.233 242 E C -1.239 175.373 176.600 0.020 0.000 1.035 242 E CA -0.270 56.134 56.400 0.008 0.000 0.930 242 E CB -0.165 29.545 29.700 0.016 0.000 1.278 242 E HN 0.133 nan 8.360 nan 0.000 0.452 243 T N 2.026 116.585 114.554 0.007 0.000 2.841 243 T HA 0.195 4.544 4.350 -0.001 0.000 0.285 243 T C -0.461 174.243 174.700 0.007 0.000 0.991 243 T CA -0.808 61.302 62.100 0.017 0.000 0.966 243 T CB 1.650 70.525 68.868 0.011 0.000 0.962 243 T HN 0.192 nan 8.240 nan 0.000 0.438 244 E N 2.246 122.455 120.200 0.015 0.000 2.217 244 E HA 0.413 4.763 4.350 -0.001 0.000 0.279 244 E C 0.483 177.089 176.600 0.009 0.000 1.068 244 E CA -0.102 56.304 56.400 0.010 0.000 0.882 244 E CB 0.666 30.374 29.700 0.014 0.000 1.039 244 E HN 1.012 nan 8.360 nan 0.000 0.418 245 A N 5.018 127.839 122.820 0.002 0.000 2.183 245 A HA -0.117 4.202 4.320 -0.001 0.000 0.278 245 A C -1.986 175.600 177.584 0.003 0.000 1.404 245 A CA -0.316 51.722 52.037 0.002 0.000 0.737 245 A CB -1.290 17.715 19.000 0.007 0.000 1.172 245 A HN 0.403 nan 8.150 nan 0.000 0.338 246 P HA 0.261 nan 4.420 nan 0.000 0.246 246 P C 0.579 177.876 177.300 -0.005 0.000 1.675 246 P CA 0.565 63.657 63.100 -0.013 0.000 0.908 246 P CB 0.345 32.021 31.700 -0.039 0.000 1.890 247 E N -0.046 120.160 120.200 0.010 0.000 2.307 247 E HA -0.035 4.314 4.350 -0.001 0.000 0.195 247 E C 0.963 177.589 176.600 0.043 0.000 0.975 247 E CA 0.626 57.038 56.400 0.020 0.000 0.878 247 E CB -0.152 29.559 29.700 0.019 0.000 0.845 247 E HN 0.214 nan 8.360 nan 0.000 0.488 248 E N 0.313 120.544 120.200 0.051 0.000 2.438 248 E HA 0.111 4.460 4.350 -0.001 0.000 0.192 248 E C 1.194 177.853 176.600 0.099 0.000 1.110 248 E CA 0.389 56.833 56.400 0.074 0.000 0.893 248 E CB -0.110 29.630 29.700 0.067 0.000 0.990 248 E HN 0.249 nan 8.360 nan 0.000 0.490 249 A N 0.453 123.327 122.820 0.090 0.000 1.898 249 A HA -0.059 4.260 4.320 -0.001 0.000 0.216 249 A C 1.360 179.095 177.584 0.251 0.000 1.181 249 A CA 0.802 52.916 52.037 0.128 0.000 0.620 249 A CB 0.008 19.036 19.000 0.047 0.000 0.819 249 A HN 0.284 nan 8.150 nan 0.000 0.442 250 I N 0.582 121.266 120.570 0.190 0.000 3.004 250 I HA 0.100 4.269 4.170 -0.001 0.000 0.328 250 I C 0.404 176.680 176.117 0.265 0.000 1.296 250 I CA -0.334 61.124 61.300 0.263 0.000 1.005 250 I CB 0.492 38.601 38.000 0.181 0.000 1.928 250 I HN 0.177 nan 8.210 nan 0.000 0.545 251 S N 1.246 117.071 115.700 0.208 0.000 2.626 251 S HA -0.093 4.377 4.470 -0.001 0.000 0.303 251 S C 1.144 175.875 174.600 0.218 0.000 1.256 251 S CA 0.047 58.346 58.200 0.166 0.000 1.069 251 S CB 0.412 63.680 63.200 0.114 0.000 0.807 251 S HN 0.392 nan 8.310 nan 0.000 0.500 252 D N 3.422 123.964 120.400 0.237 0.000 2.219 252 D HA -0.069 4.571 4.640 -0.001 0.000 0.205 252 D C 1.612 178.074 176.300 0.271 0.000 0.970 252 D CA 0.666 54.858 54.000 0.321 0.000 0.851 252 D CB -0.169 40.768 40.800 0.229 0.000 0.943 252 D HN 0.552 nan 8.370 nan 0.000 0.488 253 L N 0.234 121.554 121.223 0.161 0.000 2.450 253 L HA -0.032 4.307 4.340 -0.001 0.000 0.224 253 L C 1.895 178.810 176.870 0.076 0.000 1.149 253 L CA 0.835 55.739 54.840 0.106 0.000 0.816 253 L CB -0.445 41.654 42.059 0.067 0.000 0.932 253 L HN -0.053 nan 8.230 nan 0.000 0.449 254 A N -1.078 121.785 122.820 0.071 0.000 1.873 254 A HA -0.205 4.114 4.320 -0.001 0.000 0.215 254 A C 2.011 179.559 177.584 -0.060 0.000 1.186 254 A CA 1.527 53.546 52.037 -0.031 0.000 0.616 254 A CB -1.049 17.808 19.000 -0.238 0.000 0.823 254 A HN 0.636 nan 8.150 nan 0.000 0.442 255 W N 0.178 121.571 121.300 0.155 0.000 2.721 255 W HA -0.015 4.645 4.660 -0.001 0.000 0.245 255 W C 2.040 178.599 176.519 0.068 0.000 1.276 255 W CA 1.379 58.803 57.345 0.131 0.000 1.342 255 W CB -0.090 29.454 29.460 0.140 0.000 1.135 255 W HN 0.514 nan 8.180 nan 0.000 0.654 256 K N 0.602 121.110 120.400 0.179 0.000 2.276 256 K HA -0.021 4.298 4.320 -0.001 0.000 0.198 256 K C 1.777 178.357 176.600 -0.035 0.000 1.052 256 K CA 0.569 56.910 56.287 0.090 0.000 0.984 256 K CB 0.152 32.699 32.500 0.080 0.000 0.836 256 K HN -0.087 nan 8.250 nan 0.000 0.490 257 K N -0.418 119.881 120.400 -0.168 0.000 2.314 257 K HA 0.038 4.357 4.320 -0.001 0.000 0.198 257 K C -0.354 175.807 176.600 -0.732 0.000 1.045 257 K CA 0.502 56.516 56.287 -0.456 0.000 0.988 257 K CB 0.308 32.435 32.500 -0.622 0.000 0.783 257 K HN 0.207 nan 8.250 nan 0.000 0.484 258 H N 0.066 119.080 119.070 -0.093 0.000 2.609 258 H HA 0.209 4.765 4.556 -0.001 0.000 0.344 258 H C -0.638 174.673 175.328 -0.029 0.000 1.040 258 H CA -0.736 55.237 56.048 -0.126 0.000 1.216 258 H CB 1.518 31.165 29.762 -0.192 0.000 1.529 258 H HN -0.068 nan 8.280 nan 0.000 0.519 262 A N 1.269 123.679 122.820 -0.683 0.000 2.386 262 A HA 0.953 5.272 4.320 -0.001 0.000 0.308 262 A C -1.734 175.284 177.584 -0.945 0.000 1.128 262 A CA -0.539 51.168 52.037 -0.550 0.000 0.789 262 A CB 1.599 20.309 19.000 -0.483 0.000 1.325 262 A HN 0.452 nan 8.150 nan 0.000 0.437 263 W N 1.584 122.542 121.300 -0.571 0.000 3.036 263 W HA 0.314 4.973 4.660 -0.001 0.000 0.337 263 W C -1.137 175.113 176.519 -0.448 0.000 1.055 263 W CA -0.323 56.807 57.345 -0.358 0.000 1.248 263 W CB 1.337 30.801 29.460 0.008 0.000 1.335 263 W HN 0.725 nan 8.180 nan 0.000 0.446 264 H N 4.020 123.143 119.070 0.088 0.000 2.459 264 H HA 0.382 4.937 4.556 -0.001 0.000 0.332 264 H C -0.337 175.030 175.328 0.065 0.000 1.094 264 H CA -0.580 55.500 56.048 0.053 0.000 1.224 264 H CB 2.865 32.582 29.762 -0.076 0.000 1.449 264 H HN 0.170 nan 8.280 nan 0.000 0.484 265 L N 5.330 126.687 121.223 0.223 0.000 2.321 265 L HA 0.237 4.576 4.340 -0.001 0.000 0.272 265 L C -0.434 176.551 176.870 0.191 0.000 1.050 265 L CA -0.727 54.148 54.840 0.058 0.000 0.893 265 L CB 0.004 41.975 42.059 -0.147 0.000 1.272 265 L HN 0.409 nan 8.230 nan 0.000 0.435 266 I N 2.401 123.029 120.570 0.096 0.000 2.720 266 I HA 0.208 4.377 4.170 -0.001 0.000 0.287 266 I C 0.965 177.174 176.117 0.153 0.000 1.090 266 I CA 0.372 61.751 61.300 0.132 0.000 1.384 266 I CB 1.503 39.537 38.000 0.056 0.000 1.420 266 I HN 0.485 nan 8.210 nan 0.000 0.575 267 T N 1.244 115.879 114.554 0.136 0.000 2.916 267 T HA 0.690 5.039 4.350 -0.001 0.000 0.292 267 T C 0.827 175.561 174.700 0.058 0.000 1.055 267 T CA -0.302 61.830 62.100 0.054 0.000 1.009 267 T CB 1.603 70.461 68.868 -0.016 0.000 1.118 267 T HN 0.600 nan 8.240 nan 0.000 0.497 268 A N 1.647 124.484 122.820 0.027 0.000 1.884 268 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 268 A C 1.762 179.374 177.584 0.047 0.000 1.197 268 A CA 2.238 54.297 52.037 0.037 0.000 0.637 268 A CB -1.161 17.848 19.000 0.015 0.000 0.827 268 A HN 0.995 nan 8.150 nan 0.000 0.450 269 D N -1.208 119.216 120.400 0.040 0.000 2.319 269 D HA 0.263 4.902 4.640 -0.001 0.000 0.230 269 D C 0.986 177.334 176.300 0.080 0.000 1.094 269 D CA 0.630 54.661 54.000 0.052 0.000 0.856 269 D CB -1.133 39.692 40.800 0.042 0.000 0.915 269 D HN 0.912 nan 8.370 nan 0.000 0.517 270 G N 1.264 110.122 108.800 0.097 0.000 2.350 270 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.298 270 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.298 270 G C 0.235 175.240 174.900 0.175 0.000 1.037 270 G CA -0.065 45.113 45.100 0.129 0.000 1.074 270 G HN 0.361 nan 8.290 nan 0.000 0.511 271 Q N -0.575 119.348 119.800 0.204 0.000 2.129 271 Q HA 0.326 4.665 4.340 -0.001 0.000 0.274 271 Q C 1.351 177.568 176.000 0.362 0.000 0.854 271 Q CA 0.315 56.313 55.803 0.326 0.000 1.123 271 Q CB 0.734 29.619 28.738 0.246 0.000 1.226 271 Q HN 0.619 nan 8.270 nan 0.000 0.454 272 G N 0.534 109.557 108.800 0.371 0.000 2.485 272 G HA2 0.538 4.497 3.960 -0.001 0.000 0.260 272 G HA3 0.538 4.497 3.960 -0.001 0.000 0.260 272 G C -0.141 175.068 174.900 0.515 0.000 1.459 272 G CA -0.393 45.003 45.100 0.493 0.000 1.060 272 G HN 0.225 nan 8.290 nan 0.000 0.546 273 I N -0.131 120.713 120.570 0.457 0.000 2.447 273 I HA 0.256 4.425 4.170 -0.001 0.000 0.287 273 I C -0.415 175.895 176.117 0.322 0.000 1.023 273 I CA -0.343 61.193 61.300 0.393 0.000 1.083 273 I CB 2.316 40.550 38.000 0.390 0.000 1.245 273 I HN 0.213 nan 8.210 nan 0.000 0.434 274 T N 7.218 121.895 114.554 0.205 0.000 2.799 274 T HA 0.527 4.877 4.350 -0.001 0.000 0.286 274 T C -0.545 174.057 174.700 -0.164 0.000 0.973 274 T CA -0.283 61.853 62.100 0.060 0.000 1.035 274 T CB 1.194 70.169 68.868 0.178 0.000 0.932 274 T HN 0.355 nan 8.240 nan 0.000 0.469 275 L N 4.732 125.751 121.223 -0.340 0.000 2.376 275 L HA 0.733 5.073 4.340 -0.001 0.000 0.275 275 L C -1.319 175.451 176.870 -0.166 0.000 0.987 275 L CA -0.691 53.900 54.840 -0.416 0.000 0.828 275 L CB 1.069 42.544 42.059 -0.973 0.000 1.249 275 L HN 0.376 nan 8.230 nan 0.000 0.409 276 V N 3.546 123.439 119.914 -0.035 0.000 2.459 276 V HA 0.363 4.482 4.120 -0.001 0.000 0.295 276 V C -0.245 175.967 176.094 0.196 0.000 1.029 276 V CA -0.690 61.686 62.300 0.127 0.000 0.874 276 V CB 1.686 33.670 31.823 0.270 0.000 0.985 276 V HN 0.780 nan 8.190 nan 0.000 0.438 277 N N 3.828 122.672 118.700 0.239 0.000 2.645 277 N HA 0.271 5.010 4.740 -0.001 0.000 0.233 277 N C 0.947 176.576 175.510 0.198 0.000 1.058 277 N CA -0.490 52.718 53.050 0.264 0.000 0.942 277 N CB 0.469 39.225 38.487 0.449 0.000 1.210 277 N HN 0.754 nan 8.380 nan 0.000 0.512 278 I N 0.197 120.828 120.570 0.102 0.000 3.176 278 I HA 0.257 4.426 4.170 -0.001 0.000 0.275 278 I C 1.070 177.194 176.117 0.010 0.000 1.298 278 I CA 0.152 61.444 61.300 -0.014 0.000 1.445 278 I CB -0.946 36.932 38.000 -0.205 0.000 1.075 278 I HN 0.486 nan 8.210 nan 0.000 0.482 279 G N 1.074 109.931 108.800 0.094 0.000 2.553 279 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.242 279 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.242 279 G C -0.532 174.401 174.900 0.054 0.000 1.277 279 G CA -0.139 45.028 45.100 0.112 0.000 0.910 279 G HN 0.349 nan 8.290 nan 0.000 0.576 280 V N 0.907 120.854 119.914 0.055 0.000 2.628 280 V HA 0.867 4.986 4.120 -0.001 0.000 0.306 280 V C 0.752 176.849 176.094 0.005 0.000 1.045 280 V CA 1.401 63.719 62.300 0.032 0.000 0.905 280 V CB 1.190 33.060 31.823 0.079 0.000 0.997 280 V HN 2.942 nan 8.190 nan 0.000 0.436 281 G N 5.899 114.687 108.800 -0.021 0.000 2.592 281 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.685 281 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.685 281 G C -2.860 171.995 174.900 -0.074 0.000 1.278 281 G CA -0.205 44.878 45.100 -0.029 0.000 0.822 281 G HN 0.536 nan 8.290 nan 0.000 0.652 282 P HA 0.073 nan 4.420 nan 0.000 0.222 282 P C 2.079 179.316 177.300 -0.105 0.000 1.153 282 P CA 1.445 64.483 63.100 -0.104 0.000 0.798 282 P CB 0.274 31.921 31.700 -0.088 0.000 0.796 283 S N -0.533 115.126 115.700 -0.069 0.000 2.365 283 S HA -0.210 4.259 4.470 -0.001 0.000 0.225 283 S C 1.812 176.343 174.600 -0.115 0.000 1.039 283 S CA 1.593 59.755 58.200 -0.064 0.000 1.033 283 S CB -1.152 62.031 63.200 -0.028 0.000 0.887 283 S HN 0.313 nan 8.310 nan 0.000 0.447 284 N N 0.904 119.524 118.700 -0.133 0.000 2.058 284 N HA -0.083 4.656 4.740 -0.001 0.000 0.191 284 N C 2.074 177.420 175.510 -0.273 0.000 1.037 284 N CA 0.961 53.894 53.050 -0.196 0.000 0.848 284 N CB -0.276 38.118 38.487 -0.155 0.000 1.021 284 N HN 0.386 nan 8.380 nan 0.000 0.422 285 A N 1.930 124.578 122.820 -0.286 0.000 1.917 285 A HA -0.267 4.052 4.320 -0.001 0.000 0.219 285 A C 2.080 179.436 177.584 -0.379 0.000 1.182 285 A CA 1.664 53.453 52.037 -0.415 0.000 0.633 285 A CB -0.604 18.180 19.000 -0.361 0.000 0.819 285 A HN 0.283 nan 8.150 nan 0.000 0.448 286 K N -1.163 119.089 120.400 -0.246 0.000 1.985 286 K HA -0.145 4.174 4.320 -0.001 0.000 0.210 286 K C 2.101 178.590 176.600 -0.185 0.000 1.047 286 K CA 1.948 58.131 56.287 -0.174 0.000 0.932 286 K CB -0.542 31.895 32.500 -0.105 0.000 0.716 286 K HN 0.416 nan 8.250 nan 0.000 0.439 287 T N 1.904 116.337 114.554 -0.202 0.000 2.624 287 T HA -0.215 4.135 4.350 -0.001 0.000 0.268 287 T C 1.828 176.345 174.700 -0.306 0.000 1.041 287 T CA 1.725 63.681 62.100 -0.240 0.000 1.159 287 T CB -0.315 68.405 68.868 -0.246 0.000 0.863 287 T HN 0.247 nan 8.240 nan 0.000 0.434 288 I N 0.695 121.081 120.570 -0.307 0.000 2.208 288 I HA -0.142 4.027 4.170 -0.001 0.000 0.245 288 I C 2.419 178.401 176.117 -0.224 0.000 1.097 288 I CA 0.952 62.112 61.300 -0.234 0.000 1.363 288 I CB -0.519 37.304 38.000 -0.296 0.000 1.051 288 I HN 0.323 nan 8.210 nan 0.000 0.413 289 C N 0.328 119.426 119.300 -0.336 0.000 2.440 289 C HA -0.117 4.343 4.460 -0.001 0.000 0.278 289 C C 2.365 177.345 174.990 -0.016 0.000 1.295 289 C CA 0.679 59.553 59.018 -0.240 0.000 1.738 289 C CB -1.272 26.321 27.740 -0.246 0.000 1.987 289 C HN 0.511 nan 8.230 nan 0.000 0.492 290 D N 0.067 120.405 120.400 -0.103 0.000 2.133 290 D HA -0.131 4.509 4.640 -0.001 0.000 0.195 290 D C 1.970 178.015 176.300 -0.425 0.000 0.997 290 D CA 1.457 55.329 54.000 -0.213 0.000 0.840 290 D CB -0.373 40.238 40.800 -0.316 0.000 0.947 290 D HN 0.606 nan 8.370 nan 0.000 0.452 291 H N -0.641 118.352 119.070 -0.129 0.000 2.329 291 H HA 0.041 4.596 4.556 -0.001 0.000 0.306 291 H C 2.134 177.321 175.328 -0.235 0.000 1.062 291 H CA 0.218 56.152 56.048 -0.189 0.000 1.364 291 H CB -0.792 28.912 29.762 -0.097 0.000 1.409 291 H HN 0.066 nan 8.280 nan 0.000 0.519 292 L N 1.644 122.864 121.223 -0.006 0.000 2.129 292 L HA -0.120 4.219 4.340 -0.001 0.000 0.212 292 L C 2.407 179.313 176.870 0.060 0.000 1.087 292 L CA 1.625 56.483 54.840 0.029 0.000 0.757 292 L CB -1.031 41.158 42.059 0.216 0.000 0.896 292 L HN 0.225 nan 8.230 nan 0.000 0.434 293 A N -0.928 121.899 122.820 0.012 0.000 1.986 293 A HA -0.201 4.119 4.320 -0.001 0.000 0.220 293 A C 2.306 179.711 177.584 -0.299 0.000 1.171 293 A CA 2.158 54.123 52.037 -0.120 0.000 0.640 293 A CB -1.253 17.399 19.000 -0.580 0.000 0.811 293 A HN 0.522 nan 8.150 nan 0.000 0.451 294 V N -2.391 117.182 119.914 -0.569 0.000 2.626 294 V HA -0.077 4.042 4.120 -0.001 0.000 0.252 294 V C 1.940 177.927 176.094 -0.179 0.000 1.067 294 V CA 1.711 63.673 62.300 -0.563 0.000 1.081 294 V CB -0.829 30.635 31.823 -0.598 0.000 0.686 294 V HN 0.452 nan 8.190 nan 0.000 0.468 295 L N -0.207 120.944 121.223 -0.121 0.000 2.610 295 L HA 0.197 4.536 4.340 -0.001 0.000 0.232 295 L C 0.941 177.748 176.870 -0.105 0.000 1.149 295 L CA 0.081 54.896 54.840 -0.042 0.000 0.872 295 L CB -0.441 41.547 42.059 -0.118 0.000 0.992 295 L HN 0.357 nan 8.230 nan 0.000 0.447 296 R N -1.324 119.093 120.500 -0.137 0.000 3.188 296 R HA -0.146 4.193 4.340 -0.001 0.000 0.247 296 R C -2.216 174.002 176.300 -0.137 0.000 0.918 296 R CA 0.040 56.038 56.100 -0.169 0.000 0.629 296 R CB -2.144 27.927 30.300 -0.381 0.000 1.087 296 R HN 0.255 nan 8.270 nan 0.000 0.462 297 P HA 0.035 nan 4.420 nan 0.000 0.271 297 P C 0.719 177.917 177.300 -0.170 0.000 1.233 297 P CA -0.277 62.757 63.100 -0.110 0.000 0.789 297 P CB 0.548 32.247 31.700 -0.001 0.000 0.951 298 D N -0.802 119.441 120.400 -0.261 0.000 2.271 298 D HA 0.090 4.729 4.640 -0.001 0.000 0.206 298 D C 0.231 176.401 176.300 -0.217 0.000 0.967 298 D CA 1.008 54.894 54.000 -0.191 0.000 0.867 298 D CB 0.483 41.028 40.800 -0.425 0.000 0.960 298 D HN 0.069 nan 8.370 nan 0.000 0.509 299 V N 0.310 120.096 119.914 -0.214 0.000 3.088 299 V HA 0.382 4.502 4.120 -0.001 0.000 0.272 299 V C -2.149 173.960 176.094 0.025 0.000 1.611 299 V CA -0.963 61.255 62.300 -0.137 0.000 0.990 299 V CB 1.541 33.366 31.823 0.004 0.000 1.234 299 V HN 0.144 nan 8.190 nan 0.000 0.453 300 W N 6.384 127.698 121.300 0.023 0.000 2.883 300 W HA 0.900 5.559 4.660 -0.001 0.000 0.335 300 W C -1.970 174.567 176.519 0.031 0.000 1.083 300 W CA -1.417 55.880 57.345 -0.080 0.000 1.233 300 W CB 0.765 30.124 29.460 -0.168 0.000 1.412 300 W HN 0.500 nan 8.180 nan 0.000 0.490 304 G N 3.648 112.369 108.800 -0.132 0.000 2.727 304 G HA2 0.664 4.624 3.960 -0.001 0.000 0.289 304 G HA3 0.664 4.624 3.960 -0.001 0.000 0.289 304 G C -0.987 174.051 174.900 0.230 0.000 1.418 304 G CA -0.635 44.397 45.100 -0.113 0.000 0.818 304 G HN 0.634 nan 8.290 nan 0.000 0.486 305 H N -2.389 116.864 119.070 0.305 0.000 2.546 305 H HA 0.751 5.307 4.556 -0.001 0.000 0.365 305 H C 0.571 175.921 175.328 0.036 0.000 1.220 305 H CA -0.601 55.545 56.048 0.164 0.000 1.386 305 H CB 1.137 30.846 29.762 -0.088 0.000 1.510 305 H HN 0.954 nan 8.280 nan 0.000 0.591 306 C N -0.287 119.107 119.300 0.158 0.000 3.320 306 C HA 0.863 5.322 4.460 -0.001 0.000 0.335 306 C C 0.402 175.428 174.990 0.060 0.000 1.430 306 C CA -0.526 58.549 59.018 0.096 0.000 1.271 306 C CB 1.027 28.785 27.740 0.030 0.000 1.609 306 C HN 1.242 nan 8.230 nan 0.000 0.457 307 G N 0.149 108.982 108.800 0.055 0.000 2.348 307 G HA2 0.593 4.552 3.960 -0.001 0.000 0.312 307 G HA3 0.593 4.552 3.960 -0.001 0.000 0.312 307 G C 0.149 175.064 174.900 0.026 0.000 1.126 307 G CA 0.085 45.228 45.100 0.072 0.000 0.865 307 G HN 1.568 nan 8.290 nan 0.000 0.474 308 G N 0.854 109.666 108.800 0.020 0.000 2.333 308 G HA2 0.423 4.382 3.960 -0.001 0.000 0.290 308 G HA3 0.423 4.382 3.960 -0.001 0.000 0.290 308 G C 0.719 175.642 174.900 0.038 0.000 1.150 308 G CA -0.576 44.518 45.100 -0.010 0.000 0.895 308 G HN 0.554 nan 8.290 nan 0.000 0.444 309 L N 1.737 122.981 121.223 0.034 0.000 2.513 309 L HA 0.245 4.584 4.340 -0.001 0.000 0.222 309 L C 0.963 177.924 176.870 0.152 0.000 1.096 309 L CA 0.035 54.951 54.840 0.125 0.000 0.857 309 L CB -0.051 42.061 42.059 0.088 0.000 1.026 309 L HN 0.257 nan 8.230 nan 0.000 0.469 310 R N 0.726 121.239 120.500 0.021 0.000 2.368 310 R HA 0.081 4.420 4.340 -0.001 0.000 0.302 310 R C 0.962 177.133 176.300 -0.215 0.000 1.002 310 R CA -0.246 55.847 56.100 -0.012 0.000 0.929 310 R CB 1.422 31.706 30.300 -0.027 0.000 1.073 310 R HN 0.007 nan 8.270 nan 0.000 0.464 311 E N 2.224 122.306 120.200 -0.198 0.000 2.097 311 E HA -0.217 4.133 4.350 -0.001 0.000 0.196 311 E C 0.939 177.378 176.600 -0.269 0.000 1.000 311 E CA 2.393 58.536 56.400 -0.429 0.000 0.804 311 E CB -0.126 29.603 29.700 0.048 0.000 0.740 311 E HN 0.557 nan 8.360 nan 0.000 0.454 312 S N -0.439 115.178 115.700 -0.139 0.000 2.469 312 S HA -0.147 4.323 4.470 -0.001 0.000 0.238 312 S C 0.933 175.457 174.600 -0.127 0.000 0.998 312 S CA 0.324 58.459 58.200 -0.108 0.000 0.957 312 S CB -0.436 62.725 63.200 -0.065 0.000 0.764 312 S HN 0.365 nan 8.310 nan 0.000 0.514 313 Q N 1.093 120.802 119.800 -0.153 0.000 2.373 313 Q HA 0.590 4.929 4.340 -0.001 0.000 0.255 313 Q C -0.408 175.498 176.000 -0.158 0.000 0.980 313 Q CA 0.023 55.742 55.803 -0.140 0.000 0.882 313 Q CB 0.919 29.581 28.738 -0.127 0.000 1.249 313 Q HN 0.541 nan 8.270 nan 0.000 0.438 314 A N 2.808 125.541 122.820 -0.145 0.000 2.365 314 A HA 0.481 4.801 4.320 -0.001 0.000 0.318 314 A C -0.445 177.060 177.584 -0.132 0.000 1.091 314 A CA -0.801 51.140 52.037 -0.160 0.000 0.763 314 A CB 0.746 19.632 19.000 -0.189 0.000 1.248 314 A HN 0.779 nan 8.150 nan 0.000 0.442 315 I N 1.784 122.292 120.570 -0.103 0.000 2.906 315 I HA 0.135 4.304 4.170 -0.001 0.000 0.301 315 I C 1.505 177.626 176.117 0.007 0.000 1.221 315 I CA 2.198 63.483 61.300 -0.024 0.000 1.435 315 I CB 0.255 38.284 38.000 0.048 0.000 1.345 315 I HN 1.148 nan 8.210 nan 0.000 0.558 316 G N 4.086 112.893 108.800 0.012 0.000 2.238 316 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.217 316 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.217 316 G C 0.130 174.805 174.900 -0.374 0.000 0.996 316 G CA -0.365 44.703 45.100 -0.053 0.000 0.632 316 G HN 0.571 nan 8.290 nan 0.000 0.503 317 D N -0.081 120.134 120.400 -0.308 0.000 2.363 317 D HA 0.501 5.140 4.640 -0.001 0.000 0.240 317 D C 0.125 176.115 176.300 -0.517 0.000 1.236 317 D CA 0.471 54.233 54.000 -0.396 0.000 0.927 317 D CB 0.283 40.968 40.800 -0.191 0.000 1.150 317 D HN 0.204 nan 8.370 nan 0.000 0.458 318 Y N -1.022 119.255 120.300 -0.039 0.000 2.487 318 Y HA 0.483 5.033 4.550 -0.001 0.000 0.337 318 Y C 0.129 176.012 175.900 -0.028 0.000 1.076 318 Y CA -0.972 57.098 58.100 -0.051 0.000 1.115 318 Y CB 1.594 40.029 38.460 -0.042 0.000 1.235 318 Y HN -0.097 nan 8.280 nan 0.000 0.468 319 V N 3.814 123.828 119.914 0.167 0.000 2.525 319 V HA 0.319 4.438 4.120 -0.001 0.000 0.299 319 V C -1.222 174.924 176.094 0.087 0.000 1.034 319 V CA -0.736 61.610 62.300 0.077 0.000 0.863 319 V CB 1.816 33.655 31.823 0.027 0.000 0.999 319 V HN 0.525 nan 8.190 nan 0.000 0.423 320 L N 5.473 126.730 121.223 0.058 0.000 2.262 320 L HA 0.842 5.181 4.340 -0.001 0.000 0.288 320 L C 0.576 177.443 176.870 -0.005 0.000 1.035 320 L CA -0.052 54.826 54.840 0.064 0.000 0.820 320 L CB 0.921 43.038 42.059 0.096 0.000 1.204 320 L HN 0.758 nan 8.230 nan 0.000 0.424 321 A N 3.728 126.548 122.820 0.001 0.000 2.477 321 A HA 0.362 4.682 4.320 -0.001 0.000 0.246 321 A C 0.473 178.031 177.584 -0.044 0.000 1.078 321 A CA 0.393 52.364 52.037 -0.110 0.000 0.770 321 A CB -0.114 18.756 19.000 -0.217 0.000 1.011 321 A HN 0.983 nan 8.150 nan 0.000 0.494 322 H N -0.053 118.876 119.070 -0.235 0.000 3.058 322 H HA 0.613 5.168 4.556 -0.001 0.000 0.266 322 H C -0.211 174.997 175.328 -0.201 0.000 1.135 322 H CA 0.192 56.149 56.048 -0.151 0.000 1.174 322 H CB -0.402 29.303 29.762 -0.095 0.000 1.581 322 H HN 1.065 nan 8.280 nan 0.000 0.553 323 A N 0.045 122.729 122.820 -0.227 0.000 2.597 323 A HA 0.594 4.913 4.320 -0.001 0.000 0.292 323 A C -2.238 175.014 177.584 -0.554 0.000 1.057 323 A CA -0.810 51.017 52.037 -0.350 0.000 0.674 323 A CB 0.869 19.665 19.000 -0.340 0.000 1.278 323 A HN 0.152 nan 8.150 nan 0.000 0.416 324 Y N -0.281 119.995 120.300 -0.041 0.000 2.442 324 Y HA 0.588 5.137 4.550 -0.001 0.000 0.344 324 Y C -0.310 175.538 175.900 -0.087 0.000 0.976 324 Y CA -0.684 57.379 58.100 -0.062 0.000 1.040 324 Y CB 2.159 40.575 38.460 -0.073 0.000 1.228 324 Y HN 0.604 nan 8.280 nan 0.000 0.451 325 L N 4.488 125.722 121.223 0.018 0.000 2.270 325 L HA 0.481 4.821 4.340 -0.001 0.000 0.286 325 L C -0.177 176.676 176.870 -0.029 0.000 1.059 325 L CA -0.542 54.281 54.840 -0.028 0.000 0.839 325 L CB 0.206 42.213 42.059 -0.087 0.000 1.221 325 L HN 0.530 nan 8.230 nan 0.000 0.431 326 R N 3.509 123.996 120.500 -0.022 0.000 2.824 326 R HA 0.069 4.408 4.340 -0.001 0.000 0.240 326 R C -0.352 175.895 176.300 -0.088 0.000 1.548 326 R CA 0.096 56.162 56.100 -0.057 0.000 1.119 326 R CB -0.166 30.099 30.300 -0.058 0.000 1.189 326 R HN 0.561 nan 8.270 nan 0.000 0.596 327 D N 0.862 121.184 120.400 -0.131 0.000 2.525 327 D HA -0.036 4.603 4.640 -0.001 0.000 0.229 327 D C 0.369 176.426 176.300 -0.405 0.000 1.202 327 D CA 0.240 54.111 54.000 -0.215 0.000 0.828 327 D CB 0.541 41.266 40.800 -0.125 0.000 1.008 327 D HN 0.459 nan 8.370 nan 0.000 0.493 328 D N -1.249 118.971 120.400 -0.300 0.000 2.333 328 D HA -0.113 4.526 4.640 -0.001 0.000 0.208 328 D C 0.929 177.100 176.300 -0.214 0.000 0.984 328 D CA 0.474 54.320 54.000 -0.257 0.000 0.873 328 D CB 0.017 40.726 40.800 -0.152 0.000 0.935 328 D HN 0.065 nan 8.370 nan 0.000 0.521 329 H N -0.549 118.510 119.070 -0.018 0.000 5.124 329 H HA -0.230 4.325 4.556 -0.001 0.000 0.068 329 H C 1.907 177.223 175.328 -0.021 0.000 0.548 329 H CA 1.430 57.470 56.048 -0.013 0.000 1.054 329 H CB -1.649 28.113 29.762 -0.001 0.000 0.498 329 H HN 0.219 nan 8.280 nan 0.000 0.739 330 V N 1.364 121.332 119.914 0.090 0.000 2.495 330 V HA -0.242 3.878 4.120 -0.001 0.000 0.260 330 V C 2.197 178.295 176.094 0.007 0.000 1.097 330 V CA 2.562 64.881 62.300 0.033 0.000 1.105 330 V CB -0.395 31.422 31.823 -0.011 0.000 0.678 330 V HN 0.371 nan 8.190 nan 0.000 0.469 331 L N -1.412 119.807 121.223 -0.007 0.000 3.016 331 L HA 0.222 4.561 4.340 -0.001 0.000 0.267 331 L C 1.531 178.395 176.870 -0.010 0.000 1.182 331 L CA -0.127 54.700 54.840 -0.022 0.000 0.997 331 L CB 0.198 42.222 42.059 -0.059 0.000 1.354 331 L HN 0.158 nan 8.230 nan 0.000 0.569 332 D N 1.433 121.842 120.400 0.014 0.000 2.133 332 D HA -0.214 4.425 4.640 -0.001 0.000 0.195 332 D C 2.177 178.484 176.300 0.011 0.000 0.997 332 D CA 1.652 55.664 54.000 0.020 0.000 0.840 332 D CB 0.194 41.025 40.800 0.051 0.000 0.947 332 D HN 0.364 nan 8.370 nan 0.000 0.452 333 A N 0.417 123.243 122.820 0.011 0.000 1.873 333 A HA -0.132 4.187 4.320 -0.001 0.000 0.215 333 A C 2.407 179.993 177.584 0.003 0.000 1.186 333 A CA 2.151 54.192 52.037 0.007 0.000 0.616 333 A CB -0.718 18.287 19.000 0.009 0.000 0.823 333 A HN 0.242 nan 8.150 nan 0.000 0.442 334 V N -4.086 115.828 119.914 -0.000 0.000 3.129 334 V HA 0.334 4.454 4.120 -0.001 0.000 0.259 334 V C 0.658 176.748 176.094 -0.006 0.000 1.116 334 V CA 0.827 63.125 62.300 -0.004 0.000 1.127 334 V CB -0.228 31.589 31.823 -0.009 0.000 0.742 334 V HN 0.299 nan 8.190 nan 0.000 0.474 335 L N 1.637 122.855 121.223 -0.007 0.000 2.534 335 L HA 0.654 4.993 4.340 -0.001 0.000 0.259 335 L C -2.865 173.999 176.870 -0.010 0.000 1.108 335 L CA -1.772 53.067 54.840 -0.001 0.000 0.905 335 L CB 1.416 43.468 42.059 -0.011 0.000 1.138 335 L HN -0.002 nan 8.230 nan 0.000 0.475 336 P HA 0.062 nan 4.420 nan 0.000 0.263 336 P C -2.041 175.250 177.300 -0.014 0.000 1.175 336 P CA -0.599 62.499 63.100 -0.002 0.000 0.761 336 P CB 0.214 31.916 31.700 0.002 0.000 0.794 337 P HA -0.188 nan 4.420 nan 0.000 0.220 337 P C 0.762 178.049 177.300 -0.023 0.000 1.144 337 P CA 1.381 64.470 63.100 -0.018 0.000 0.800 337 P CB -0.213 31.488 31.700 0.001 0.000 0.772 338 D N -1.598 118.793 120.400 -0.015 0.000 2.340 338 D HA -0.043 4.596 4.640 -0.001 0.000 0.220 338 D C 0.413 176.701 176.300 -0.020 0.000 1.039 338 D CA 0.253 54.244 54.000 -0.014 0.000 0.866 338 D CB -0.134 40.663 40.800 -0.004 0.000 0.913 338 D HN 0.107 nan 8.370 nan 0.000 0.523 339 I N 3.257 123.808 120.570 -0.031 0.000 2.352 339 I HA 0.176 4.345 4.170 -0.001 0.000 0.290 339 I C -2.068 173.987 176.117 -0.104 0.000 1.036 339 I CA -2.293 58.984 61.300 -0.038 0.000 1.336 339 I CB 0.625 38.615 38.000 -0.017 0.000 1.407 339 I HN -0.158 nan 8.210 nan 0.000 0.497 340 P HA 0.233 nan 4.420 nan 0.000 0.276 340 P C -0.684 176.453 177.300 -0.271 0.000 1.243 340 P CA -0.279 62.745 63.100 -0.126 0.000 0.768 340 P CB 1.115 32.782 31.700 -0.055 0.000 0.856 341 I N 6.390 126.805 120.570 -0.259 0.000 2.307 341 I HA 0.237 4.406 4.170 -0.001 0.000 0.287 341 I C -1.165 174.941 176.117 -0.019 0.000 1.054 341 I CA -2.574 58.524 61.300 -0.336 0.000 1.218 341 I CB 0.357 38.203 38.000 -0.257 0.000 1.398 341 I HN 0.267 nan 8.210 nan 0.000 0.475 342 P HA 0.302 nan 4.420 nan 0.000 0.297 342 P C -0.339 177.098 177.300 0.229 0.000 1.303 342 P CA -0.358 62.814 63.100 0.121 0.000 0.753 342 P CB 0.979 32.748 31.700 0.116 0.000 1.281 343 S N -0.617 115.156 115.700 0.123 0.000 2.537 343 S HA 0.477 4.946 4.470 -0.001 0.000 0.301 343 S C -0.032 174.556 174.600 -0.019 0.000 1.092 343 S CA -0.564 57.692 58.200 0.093 0.000 1.048 343 S CB 0.545 63.785 63.200 0.068 0.000 1.053 343 S HN 0.203 nan 8.310 nan 0.000 0.501 344 I N 3.012 123.502 120.570 -0.133 0.000 2.291 344 I HA 0.252 4.422 4.170 -0.001 0.000 0.290 344 I C 1.433 177.503 176.117 -0.078 0.000 1.050 344 I CA -0.562 60.644 61.300 -0.156 0.000 1.245 344 I CB -0.237 37.580 38.000 -0.305 0.000 1.405 344 I HN 0.813 nan 8.210 nan 0.000 0.478 345 A N 6.034 128.828 122.820 -0.044 0.000 1.915 345 A HA -0.251 4.068 4.320 -0.001 0.000 0.220 345 A C 1.974 179.546 177.584 -0.019 0.000 1.198 345 A CA 2.026 54.047 52.037 -0.026 0.000 0.647 345 A CB -0.353 18.635 19.000 -0.020 0.000 0.825 345 A HN 0.682 nan 8.150 nan 0.000 0.456 346 E N -0.416 119.771 120.200 -0.022 0.000 2.058 346 E HA -0.113 4.237 4.350 -0.001 0.000 0.194 346 E C 1.935 178.537 176.600 0.003 0.000 0.997 346 E CA 1.349 57.747 56.400 -0.004 0.000 0.801 346 E CB -0.623 29.075 29.700 -0.003 0.000 0.746 346 E HN 0.399 nan 8.360 nan 0.000 0.450 347 V N 1.205 121.106 119.914 -0.021 0.000 2.515 347 V HA -0.223 3.896 4.120 -0.001 0.000 0.250 347 V C 2.171 178.284 176.094 0.032 0.000 1.058 347 V CA 1.418 63.718 62.300 -0.001 0.000 1.064 347 V CB -0.500 31.298 31.823 -0.042 0.000 0.675 347 V HN 0.226 nan 8.190 nan 0.000 0.461 348 Q N 0.298 120.112 119.800 0.023 0.000 2.050 348 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 348 Q C 2.443 178.487 176.000 0.075 0.000 0.980 348 Q CA 1.571 57.402 55.803 0.047 0.000 0.840 348 Q CB -0.389 28.360 28.738 0.018 0.000 0.898 348 Q HN 0.607 nan 8.270 nan 0.000 0.424 349 R N 0.499 121.030 120.500 0.052 0.000 2.080 349 R HA -0.131 4.209 4.340 -0.001 0.000 0.236 349 R C 2.351 178.725 176.300 0.124 0.000 1.137 349 R CA 1.399 57.552 56.100 0.088 0.000 0.943 349 R CB -0.597 29.735 30.300 0.053 0.000 0.846 349 R HN 0.258 nan 8.270 nan 0.000 0.431 350 A N 1.313 124.181 122.820 0.079 0.000 1.892 350 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 350 A C 2.088 179.712 177.584 0.067 0.000 1.188 350 A CA 1.331 53.407 52.037 0.065 0.000 0.631 350 A CB -0.486 18.545 19.000 0.051 0.000 0.822 350 A HN 0.107 nan 8.150 nan 0.000 0.447 351 L N -2.046 119.226 121.223 0.082 0.000 2.056 351 L HA -0.124 4.215 4.340 -0.001 0.000 0.207 351 L C 2.352 179.275 176.870 0.088 0.000 1.078 351 L CA 1.868 56.752 54.840 0.073 0.000 0.749 351 L CB -1.710 40.404 42.059 0.092 0.000 0.901 351 L HN 0.613 nan 8.230 nan 0.000 0.433 352 Y N 1.151 121.452 120.300 0.003 0.000 2.089 352 Y HA -0.254 4.296 4.550 -0.001 0.000 0.282 352 Y C 2.442 178.341 175.900 -0.002 0.000 1.139 352 Y CA 1.871 59.972 58.100 0.002 0.000 1.123 352 Y CB -0.146 38.319 38.460 0.008 0.000 0.980 352 Y HN 0.260 nan 8.280 nan 0.000 0.493 353 D N 0.016 120.467 120.400 0.086 0.000 2.117 353 D HA -0.179 4.460 4.640 -0.001 0.000 0.197 353 D C 2.257 178.517 176.300 -0.066 0.000 0.987 353 D CA 1.468 55.462 54.000 -0.011 0.000 0.829 353 D CB -0.689 40.148 40.800 0.061 0.000 0.961 353 D HN 0.472 nan 8.370 nan 0.000 0.460 354 A N 0.330 123.125 122.820 -0.040 0.000 1.972 354 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 354 A C 2.309 179.830 177.584 -0.105 0.000 1.169 354 A CA 1.925 53.927 52.037 -0.059 0.000 0.635 354 A CB -0.738 18.235 19.000 -0.045 0.000 0.810 354 A HN 0.230 nan 8.150 nan 0.000 0.446 355 T N -0.350 114.117 114.554 -0.144 0.000 2.904 355 T HA -0.057 4.292 4.350 -0.001 0.000 0.267 355 T C 1.883 176.488 174.700 -0.158 0.000 1.059 355 T CA 1.441 63.432 62.100 -0.181 0.000 1.137 355 T CB -0.065 68.690 68.868 -0.188 0.000 0.879 355 T HN 0.528 nan 8.240 nan 0.000 0.467 356 K N 0.887 121.164 120.400 -0.206 0.000 1.984 356 K HA 0.070 4.389 4.320 -0.001 0.000 0.209 356 K C 2.263 178.811 176.600 -0.087 0.000 1.046 356 K CA 1.019 57.206 56.287 -0.167 0.000 0.934 356 K CB -0.421 31.962 32.500 -0.195 0.000 0.717 356 K HN 0.236 nan 8.250 nan 0.000 0.438 357 L N 0.833 122.012 121.223 -0.072 0.000 1.990 357 L HA -0.223 4.117 4.340 -0.001 0.000 0.213 357 L C 2.393 179.243 176.870 -0.033 0.000 1.072 357 L CA 1.219 56.035 54.840 -0.041 0.000 0.755 357 L CB -0.706 41.335 42.059 -0.031 0.000 0.889 357 L HN 0.018 nan 8.230 nan 0.000 0.432 358 V N -1.546 118.342 119.914 -0.045 0.000 2.667 358 V HA -0.147 3.972 4.120 -0.001 0.000 0.252 358 V C 2.110 178.199 176.094 -0.009 0.000 1.065 358 V CA 1.545 63.825 62.300 -0.034 0.000 1.083 358 V CB 0.006 31.794 31.823 -0.059 0.000 0.692 358 V HN 0.386 nan 8.190 nan 0.000 0.468 359 S N -0.614 115.082 115.700 -0.006 0.000 2.685 359 S HA 0.430 4.899 4.470 -0.001 0.000 0.240 359 S C 0.981 175.600 174.600 0.031 0.000 0.967 359 S CA 0.617 58.845 58.200 0.047 0.000 1.009 359 S CB -0.852 62.403 63.200 0.092 0.000 0.776 359 S HN 0.929 nan 8.310 nan 0.000 0.467 360 G N 2.162 110.969 108.800 0.013 0.000 2.603 360 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.245 360 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.245 360 G C -0.849 174.050 174.900 -0.001 0.000 1.195 360 G CA -0.300 44.806 45.100 0.009 0.000 0.953 360 G HN 0.682 nan 8.290 nan 0.000 0.566 361 R N 2.151 122.651 120.500 -0.000 0.000 2.248 361 R HA 0.588 4.927 4.340 -0.001 0.000 0.337 361 R C -2.032 174.260 176.300 -0.013 0.000 1.106 361 R CA -1.324 54.773 56.100 -0.005 0.000 0.959 361 R CB -0.218 30.082 30.300 -0.000 0.000 1.075 361 R HN 0.410 nan 8.270 nan 0.000 0.480 362 P HA 0.102 nan 4.420 nan 0.000 0.286 362 P C 0.498 177.782 177.300 -0.027 0.000 1.394 362 P CA 0.786 63.860 63.100 -0.043 0.000 0.763 362 P CB -0.033 31.639 31.700 -0.046 0.000 1.632 363 G N -0.504 108.285 108.800 -0.018 0.000 2.553 363 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.242 363 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.242 363 G C 0.557 175.469 174.900 0.021 0.000 1.277 363 G CA 0.447 45.552 45.100 0.008 0.000 0.910 363 G HN 0.608 nan 8.290 nan 0.000 0.576 364 E N 0.469 120.689 120.200 0.033 0.000 2.476 364 E HA 0.194 4.543 4.350 -0.001 0.000 0.191 364 E C 1.530 178.148 176.600 0.031 0.000 1.064 364 E CA 0.867 57.296 56.400 0.049 0.000 0.866 364 E CB 0.101 29.828 29.700 0.046 0.000 0.952 364 E HN 0.734 nan 8.360 nan 0.000 0.492 365 E N 1.119 121.326 120.200 0.012 0.000 2.216 365 E HA -0.115 4.234 4.350 -0.001 0.000 0.192 365 E C 2.288 178.888 176.600 -0.001 0.000 0.988 365 E CA 1.187 57.590 56.400 0.004 0.000 0.834 365 E CB 0.048 29.747 29.700 -0.001 0.000 0.772 365 E HN 0.329 nan 8.360 nan 0.000 0.479 366 V N 0.014 119.919 119.914 -0.015 0.000 2.469 366 V HA -0.256 3.864 4.120 -0.001 0.000 0.251 366 V C 1.904 178.004 176.094 0.010 0.000 1.064 366 V CA 1.586 63.868 62.300 -0.030 0.000 1.066 366 V CB -0.563 31.178 31.823 -0.137 0.000 0.667 366 V HN 0.075 nan 8.190 nan 0.000 0.461 367 K N 0.022 120.442 120.400 0.034 0.000 2.520 367 K HA -0.164 4.155 4.320 -0.001 0.000 0.197 367 K C 2.141 178.752 176.600 0.017 0.000 1.044 367 K CA 1.631 57.945 56.287 0.045 0.000 0.938 367 K CB -0.136 32.393 32.500 0.049 0.000 0.767 367 K HN 0.708 nan 8.250 nan 0.000 0.481 368 Q N -1.228 118.575 119.800 0.005 0.000 2.396 368 Q HA 0.004 4.343 4.340 -0.001 0.000 0.209 368 Q C 1.653 177.639 176.000 -0.024 0.000 0.906 368 Q CA 0.365 56.160 55.803 -0.013 0.000 0.927 368 Q CB 0.475 29.203 28.738 -0.016 0.000 1.069 368 Q HN 0.023 nan 8.270 nan 0.000 0.523 369 R N -0.115 120.381 120.500 -0.007 0.000 2.257 369 R HA 0.184 4.523 4.340 -0.001 0.000 0.195 369 R C -0.265 176.047 176.300 0.019 0.000 0.921 369 R CA 0.179 56.270 56.100 -0.016 0.000 1.069 369 R CB 0.483 30.797 30.300 0.022 0.000 1.115 369 R HN 0.061 nan 8.270 nan 0.000 0.571 370 L N 0.916 122.177 121.223 0.063 0.000 2.329 370 L HA 0.617 4.956 4.340 -0.001 0.000 0.279 370 L C -1.284 175.625 176.870 0.064 0.000 1.014 370 L CA -0.749 54.153 54.840 0.103 0.000 0.814 370 L CB 1.634 43.765 42.059 0.119 0.000 1.257 370 L HN -0.017 nan 8.230 nan 0.000 0.424 371 R N 2.173 122.701 120.500 0.048 0.000 2.513 371 R HA 0.617 4.956 4.340 -0.001 0.000 0.301 371 R C -1.413 174.871 176.300 -0.026 0.000 0.968 371 R CA -0.258 55.842 56.100 0.001 0.000 0.872 371 R CB 1.591 31.873 30.300 -0.030 0.000 1.177 371 R HN 0.731 nan 8.270 nan 0.000 0.444 372 T N 2.833 117.346 114.554 -0.069 0.000 2.767 372 T HA 0.780 5.129 4.350 -0.001 0.000 0.284 372 T C -0.295 174.167 174.700 -0.395 0.000 0.973 372 T CA 0.146 62.145 62.100 -0.168 0.000 0.996 372 T CB 1.374 70.162 68.868 -0.133 0.000 0.927 372 T HN 0.762 nan 8.240 nan 0.000 0.456 373 G N 1.833 110.304 108.800 -0.547 0.000 2.494 373 G HA2 0.488 4.447 3.960 -0.001 0.000 0.308 373 G HA3 0.488 4.447 3.960 -0.001 0.000 0.308 373 G C -1.053 173.613 174.900 -0.391 0.000 1.263 373 G CA -0.660 43.990 45.100 -0.749 0.000 0.840 373 G HN 0.531 nan 8.290 nan 0.000 0.479 374 T N 0.406 114.923 114.554 -0.061 0.000 2.856 374 T HA 0.548 4.897 4.350 -0.001 0.000 0.292 374 T C -0.066 174.553 174.700 -0.135 0.000 0.980 374 T CA -0.086 62.014 62.100 -0.001 0.000 1.091 374 T CB 1.372 70.261 68.868 0.036 0.000 0.936 374 T HN 0.467 nan 8.240 nan 0.000 0.503 375 V N 3.956 123.755 119.914 -0.192 0.000 2.581 375 V HA 0.439 4.558 4.120 -0.001 0.000 0.303 375 V C -0.053 175.951 176.094 -0.150 0.000 1.041 375 V CA -0.792 61.409 62.300 -0.165 0.000 0.907 375 V CB 1.990 33.754 31.823 -0.100 0.000 0.994 375 V HN 0.651 nan 8.190 nan 0.000 0.442 376 V N 3.281 123.045 119.914 -0.249 0.000 2.370 376 V HA 0.398 4.518 4.120 -0.001 0.000 0.279 376 V C 0.301 176.265 176.094 -0.216 0.000 1.029 376 V CA -0.219 61.908 62.300 -0.288 0.000 0.870 376 V CB 1.654 33.122 31.823 -0.591 0.000 0.984 376 V HN 0.962 nan 8.190 nan 0.000 0.451 377 T N 3.802 118.279 114.554 -0.127 0.000 2.771 377 T HA 0.497 4.846 4.350 -0.001 0.000 0.281 377 T C -0.002 174.613 174.700 -0.142 0.000 0.982 377 T CA -0.133 61.898 62.100 -0.115 0.000 0.978 377 T CB 1.405 70.226 68.868 -0.079 0.000 0.930 377 T HN 0.803 nan 8.240 nan 0.000 0.447 378 T N 0.980 115.452 114.554 -0.137 0.000 2.924 378 T HA 0.402 4.751 4.350 -0.001 0.000 0.291 378 T C -0.045 174.616 174.700 -0.064 0.000 1.045 378 T CA -0.847 61.185 62.100 -0.112 0.000 1.015 378 T CB 1.301 70.124 68.868 -0.074 0.000 1.103 378 T HN 0.623 nan 8.240 nan 0.000 0.496 379 D N 1.142 121.505 120.400 -0.060 0.000 2.395 379 D HA 0.130 4.769 4.640 -0.001 0.000 0.213 379 D C -0.142 176.203 176.300 0.075 0.000 1.110 379 D CA -0.210 53.790 54.000 -0.000 0.000 0.835 379 D CB 0.241 41.038 40.800 -0.005 0.000 0.965 379 D HN 0.387 nan 8.370 nan 0.000 0.505 380 D N 0.936 121.406 120.400 0.116 0.000 2.472 380 D HA 0.154 4.793 4.640 -0.001 0.000 0.234 380 D C 1.234 177.688 176.300 0.258 0.000 1.088 380 D CA -0.597 53.511 54.000 0.179 0.000 0.882 380 D CB 1.263 42.192 40.800 0.214 0.000 1.037 380 D HN -0.122 nan 8.370 nan 0.000 0.520 381 R N 2.950 123.563 120.500 0.188 0.000 2.127 381 R HA -0.022 4.318 4.340 -0.001 0.000 0.238 381 R C 0.299 176.704 176.300 0.175 0.000 1.134 381 R CA 1.170 57.390 56.100 0.200 0.000 0.975 381 R CB 0.081 30.450 30.300 0.115 0.000 0.865 381 R HN 0.228 nan 8.270 nan 0.000 0.447 382 N N 1.047 119.807 118.700 0.100 0.000 2.558 382 N HA -0.018 4.721 4.740 -0.001 0.000 0.281 382 N C 0.342 175.822 175.510 -0.050 0.000 1.219 382 N CA 0.082 53.108 53.050 -0.039 0.000 0.942 382 N CB 0.021 38.488 38.487 -0.033 0.000 1.241 382 N HN 0.436 nan 8.380 nan 0.000 0.511 383 W N 0.857 122.193 121.300 0.059 0.000 2.364 383 W HA -0.135 4.524 4.660 -0.001 0.000 0.281 383 W C 0.540 177.099 176.519 0.066 0.000 1.219 383 W CA 0.446 57.837 57.345 0.077 0.000 1.220 383 W CB -0.669 28.869 29.460 0.130 0.000 1.127 383 W HN 0.071 nan 8.180 nan 0.000 0.556 384 E N 1.429 121.025 120.200 -1.006 0.000 2.171 384 E HA -0.177 4.173 4.350 -0.001 0.000 0.197 384 E C 2.234 178.647 176.600 -0.311 0.000 0.997 384 E CA 1.909 57.771 56.400 -0.897 0.000 0.810 384 E CB -0.769 28.360 29.700 -0.952 0.000 0.738 384 E HN 0.296 nan 8.360 nan 0.000 0.467 385 L N 0.081 121.181 121.223 -0.204 0.000 2.549 385 L HA -0.047 4.292 4.340 -0.001 0.000 0.229 385 L C 1.084 177.940 176.870 -0.023 0.000 1.158 385 L CA 0.788 55.573 54.840 -0.091 0.000 0.842 385 L CB -0.070 41.950 42.059 -0.065 0.000 0.952 385 L HN 0.014 nan 8.230 nan 0.000 0.452 386 R N -2.129 118.385 120.500 0.022 0.000 2.698 386 R HA 0.048 4.387 4.340 -0.001 0.000 0.422 386 R C 0.729 177.073 176.300 0.073 0.000 1.073 386 R CA -0.247 55.882 56.100 0.047 0.000 1.054 386 R CB 0.283 30.622 30.300 0.065 0.000 1.373 386 R HN 0.011 nan 8.270 nan 0.000 0.593 387 Y N 2.224 122.493 120.300 -0.052 0.000 2.053 387 Y HA -0.337 4.212 4.550 -0.001 0.000 0.277 387 Y C 2.329 178.159 175.900 -0.117 0.000 1.159 387 Y CA 2.294 60.352 58.100 -0.070 0.000 1.125 387 Y CB -0.384 38.030 38.460 -0.077 0.000 0.969 387 Y HN 0.165 nan 8.280 nan 0.000 0.492 388 S N 0.595 116.093 115.700 -0.336 0.000 2.381 388 S HA -0.347 4.122 4.470 -0.001 0.000 0.230 388 S C 2.262 176.663 174.600 -0.331 0.000 1.052 388 S CA 1.769 59.730 58.200 -0.398 0.000 1.068 388 S CB -1.536 61.559 63.200 -0.174 0.000 0.918 388 S HN 0.591 nan 8.310 nan 0.000 0.448 389 A N 1.056 123.760 122.820 -0.194 0.000 2.019 389 A HA 0.061 4.380 4.320 -0.001 0.000 0.219 389 A C 2.346 179.840 177.584 -0.150 0.000 1.164 389 A CA 1.674 53.635 52.037 -0.127 0.000 0.644 389 A CB -0.702 18.267 19.000 -0.051 0.000 0.805 389 A HN 0.552 nan 8.150 nan 0.000 0.449 390 S N -0.962 114.587 115.700 -0.252 0.000 2.475 390 S HA 0.264 4.733 4.470 -0.001 0.000 0.224 390 S C 2.257 176.557 174.600 -0.500 0.000 1.042 390 S CA 0.522 58.535 58.200 -0.311 0.000 0.935 390 S CB -0.183 62.774 63.200 -0.404 0.000 0.801 390 S HN 0.768 nan 8.310 nan 0.000 0.509 391 A N 2.113 124.492 122.820 -0.735 0.000 1.954 391 A HA -0.215 4.104 4.320 -0.001 0.000 0.222 391 A C 2.069 179.546 177.584 -0.178 0.000 1.199 391 A CA 1.872 53.536 52.037 -0.622 0.000 0.657 391 A CB -0.944 17.505 19.000 -0.919 0.000 0.823 391 A HN 0.437 nan 8.150 nan 0.000 0.463 392 L N -0.371 120.766 121.223 -0.144 0.000 1.970 392 L HA -0.196 4.143 4.340 -0.001 0.000 0.212 392 L C 2.539 179.441 176.870 0.053 0.000 1.071 392 L CA 2.467 57.287 54.840 -0.034 0.000 0.751 392 L CB -0.612 41.424 42.059 -0.038 0.000 0.889 392 L HN 0.408 nan 8.230 nan 0.000 0.432 393 R N -1.688 118.867 120.500 0.092 0.000 2.096 393 R HA -0.160 4.179 4.340 -0.001 0.000 0.235 393 R C 2.201 178.654 176.300 0.255 0.000 1.127 393 R CA 1.527 57.720 56.100 0.155 0.000 0.968 393 R CB -0.558 29.843 30.300 0.169 0.000 0.861 393 R HN 0.265 nan 8.270 nan 0.000 0.440 394 F N 1.311 121.263 119.950 0.003 0.000 2.091 394 F HA -0.252 4.275 4.527 -0.001 0.000 0.299 394 F C 2.267 178.083 175.800 0.027 0.000 1.103 394 F CA 1.171 59.184 58.000 0.021 0.000 1.228 394 F CB -0.913 38.137 39.000 0.084 0.000 0.984 394 F HN 0.168 nan 8.300 nan 0.000 0.477 395 N N 0.152 118.998 118.700 0.243 0.000 2.135 395 N HA -0.165 4.575 4.740 -0.001 0.000 0.186 395 N C 2.017 177.579 175.510 0.087 0.000 1.027 395 N CA 0.697 53.830 53.050 0.139 0.000 0.849 395 N CB -0.225 38.324 38.487 0.103 0.000 1.002 395 N HN 0.122 nan 8.380 nan 0.000 0.425 396 L N 1.516 122.786 121.223 0.077 0.000 2.081 396 L HA -0.145 4.194 4.340 -0.001 0.000 0.212 396 L C 2.336 179.229 176.870 0.037 0.000 1.080 396 L CA 1.791 56.661 54.840 0.049 0.000 0.754 396 L CB -0.768 41.318 42.059 0.045 0.000 0.893 396 L HN 0.311 nan 8.230 nan 0.000 0.433 397 S N -1.735 113.988 115.700 0.038 0.000 2.575 397 S HA 0.053 4.523 4.470 -0.001 0.000 0.215 397 S C 0.820 175.423 174.600 0.005 0.000 0.966 397 S CA -0.377 57.827 58.200 0.007 0.000 0.911 397 S CB -0.086 63.102 63.200 -0.020 0.000 0.780 397 S HN 0.446 nan 8.310 nan 0.000 0.514 398 R N 0.461 120.975 120.500 0.023 0.000 3.641 398 R HA -0.134 4.205 4.340 -0.001 0.000 0.286 398 R C 0.423 176.716 176.300 -0.011 0.000 1.153 398 R CA 0.740 56.853 56.100 0.022 0.000 0.775 398 R CB -3.063 27.255 30.300 0.029 0.000 1.215 398 R HN 0.744 nan 8.270 nan 0.000 0.474 399 A N 0.103 122.892 122.820 -0.052 0.000 2.586 399 A HA 0.188 4.508 4.320 -0.001 0.000 0.231 399 A C 1.412 178.933 177.584 -0.106 0.000 1.055 399 A CA 0.770 52.720 52.037 -0.146 0.000 0.756 399 A CB 0.656 19.447 19.000 -0.348 0.000 0.988 399 A HN 0.210 nan 8.150 nan 0.000 0.509 400 V N 0.834 120.670 119.914 -0.129 0.000 3.539 400 V HA 0.563 4.682 4.120 -0.001 0.000 0.262 400 V C 0.709 176.745 176.094 -0.098 0.000 1.381 400 V CA 1.495 63.739 62.300 -0.094 0.000 1.060 400 V CB -0.065 31.696 31.823 -0.104 0.000 0.842 400 V HN 1.599 nan 8.190 nan 0.000 0.445 401 A N -0.134 122.599 122.820 -0.144 0.000 2.610 401 A HA 0.743 5.063 4.320 -0.001 0.000 0.291 401 A C -1.764 175.688 177.584 -0.221 0.000 1.086 401 A CA -0.338 51.620 52.037 -0.132 0.000 0.677 401 A CB 1.618 20.571 19.000 -0.078 0.000 1.278 401 A HN 0.190 nan 8.150 nan 0.000 0.414 402 I N 1.544 121.988 120.570 -0.209 0.000 2.533 402 I HA 0.526 4.695 4.170 -0.001 0.000 0.290 402 I C -1.617 174.400 176.117 -0.166 0.000 1.056 402 I CA -0.373 60.742 61.300 -0.307 0.000 1.057 402 I CB 1.607 39.262 38.000 -0.575 0.000 1.240 402 I HN 0.963 nan 8.210 nan 0.000 0.423 406 S N 1.581 117.236 115.700 -0.075 0.000 2.435 406 S HA -0.373 4.096 4.470 -0.001 0.000 0.250 406 S C 2.123 176.550 174.600 -0.288 0.000 1.065 406 S CA 2.294 60.478 58.200 -0.027 0.000 1.243 406 S CB -0.838 62.488 63.200 0.209 0.000 1.158 406 S HN 0.474 nan 8.310 nan 0.000 0.430 407 A N 1.028 123.666 122.820 -0.303 0.000 1.917 407 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 407 A C 2.366 179.676 177.584 -0.457 0.000 1.182 407 A CA 2.458 54.161 52.037 -0.557 0.000 0.633 407 A CB -1.555 17.320 19.000 -0.208 0.000 0.819 407 A HN 0.597 nan 8.150 nan 0.000 0.448 408 T N 0.465 114.840 114.554 -0.298 0.000 2.674 408 T HA -0.115 4.234 4.350 -0.001 0.000 0.265 408 T C 1.817 176.358 174.700 -0.266 0.000 1.039 408 T CA 1.428 63.377 62.100 -0.252 0.000 1.150 408 T CB -0.332 68.406 68.868 -0.217 0.000 0.864 408 T HN 0.303 nan 8.240 nan 0.000 0.427 409 I N 2.084 122.483 120.570 -0.286 0.000 2.127 409 I HA -0.182 3.988 4.170 -0.001 0.000 0.241 409 I C 2.984 179.056 176.117 -0.075 0.000 1.075 409 I CA 1.437 62.601 61.300 -0.226 0.000 1.334 409 I CB -1.754 36.141 38.000 -0.175 0.000 1.040 409 I HN 0.216 nan 8.210 nan 0.000 0.405 410 A N 0.842 123.464 122.820 -0.330 0.000 1.883 410 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 410 A C 2.587 179.702 177.584 -0.781 0.000 1.186 410 A CA 2.432 54.038 52.037 -0.718 0.000 0.624 410 A CB -0.975 17.417 19.000 -1.013 0.000 0.822 410 A HN 0.441 nan 8.150 nan 0.000 0.444 411 A N -1.231 121.287 122.820 -0.503 0.000 1.883 411 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 411 A C 2.150 179.637 177.584 -0.162 0.000 1.186 411 A CA 1.765 53.615 52.037 -0.313 0.000 0.624 411 A CB -0.539 18.311 19.000 -0.250 0.000 0.822 411 A HN 0.533 nan 8.150 nan 0.000 0.444 412 Q N -0.631 119.111 119.800 -0.098 0.000 2.050 412 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 412 Q C 2.286 178.436 176.000 0.251 0.000 0.980 412 Q CA 1.647 57.477 55.803 0.045 0.000 0.840 412 Q CB -1.012 27.861 28.738 0.225 0.000 0.898 412 Q HN 0.663 nan 8.270 nan 0.000 0.424 413 G N 0.082 109.121 108.800 0.398 0.000 2.446 413 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.217 413 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.217 413 G C 1.383 176.367 174.900 0.140 0.000 1.168 413 G CA 1.030 46.294 45.100 0.273 0.000 0.771 413 G HN 0.407 nan 8.290 nan 0.000 0.551 414 Y N 1.631 121.829 120.300 -0.169 0.000 2.081 414 Y HA -0.166 4.384 4.550 -0.001 0.000 0.280 414 Y C 3.047 178.895 175.900 -0.088 0.000 1.163 414 Y CA 2.198 60.279 58.100 -0.033 0.000 1.135 414 Y CB -0.247 38.113 38.460 -0.168 0.000 0.970 414 Y HN 0.049 nan 8.280 nan 0.000 0.498 415 R N -1.011 119.371 120.500 -0.197 0.000 2.105 415 R HA -0.169 4.170 4.340 -0.001 0.000 0.239 415 R C 1.386 177.411 176.300 -0.459 0.000 1.135 415 R CA 1.665 57.494 56.100 -0.452 0.000 0.967 415 R CB -0.583 29.307 30.300 -0.684 0.000 0.861 415 R HN 0.359 nan 8.270 nan 0.000 0.442 416 F N 0.204 120.126 119.950 -0.046 0.000 2.641 416 F HA 0.242 4.768 4.527 -0.001 0.000 0.302 416 F C 0.159 175.797 175.800 -0.269 0.000 1.098 416 F CA -0.624 57.303 58.000 -0.123 0.000 1.318 416 F CB 0.047 39.092 39.000 0.075 0.000 1.035 416 F HN -0.204 nan 8.300 nan 0.000 0.551 417 R N -0.315 120.132 120.500 -0.089 0.000 3.267 417 R HA -0.128 4.212 4.340 -0.001 0.000 0.254 417 R C -1.410 174.823 176.300 -0.112 0.000 0.993 417 R CA 0.072 56.116 56.100 -0.094 0.000 0.670 417 R CB -2.582 27.658 30.300 -0.101 0.000 1.125 417 R HN 0.059 nan 8.270 nan 0.000 0.434 418 V N 0.736 120.543 119.914 -0.177 0.000 2.376 418 V HA 0.368 4.487 4.120 -0.001 0.000 0.287 418 V C -1.950 173.939 176.094 -0.341 0.000 1.015 418 V CA -2.199 59.849 62.300 -0.420 0.000 0.834 418 V CB 2.262 33.481 31.823 -1.007 0.000 1.001 418 V HN 0.018 nan 8.190 nan 0.000 0.428 419 P HA 0.095 nan 4.420 nan 0.000 0.264 419 P C -1.311 175.844 177.300 -0.242 0.000 1.183 419 P CA 0.534 63.423 63.100 -0.352 0.000 0.763 419 P CB 0.058 31.524 31.700 -0.390 0.000 0.807 420 Y N 0.555 120.828 120.300 -0.044 0.000 2.609 420 Y HA 0.903 5.453 4.550 -0.001 0.000 0.342 420 Y C -0.128 175.875 175.900 0.171 0.000 1.058 420 Y CA -1.463 56.709 58.100 0.120 0.000 1.055 420 Y CB 1.161 39.767 38.460 0.242 0.000 1.292 420 Y HN 0.552 nan 8.280 nan 0.000 0.476 421 G N -0.111 108.926 108.800 0.395 0.000 2.673 421 G HA2 0.539 4.498 3.960 -0.001 0.000 0.292 421 G HA3 0.539 4.498 3.960 -0.001 0.000 0.292 421 G C -1.941 173.159 174.900 0.334 0.000 1.450 421 G CA -1.048 44.237 45.100 0.308 0.000 0.837 421 G HN 0.671 nan 8.290 nan 0.000 0.505 422 T N 0.606 115.346 114.554 0.311 0.000 2.841 422 T HA 0.556 4.905 4.350 -0.001 0.000 0.285 422 T C -1.111 173.707 174.700 0.197 0.000 0.991 422 T CA -0.287 61.975 62.100 0.270 0.000 0.966 422 T CB 1.491 70.571 68.868 0.353 0.000 0.962 422 T HN 0.563 nan 8.240 nan 0.000 0.438 423 L N 5.115 126.451 121.223 0.188 0.000 2.492 423 L HA 0.541 4.881 4.340 -0.001 0.000 0.258 423 L C -1.135 175.931 176.870 0.328 0.000 1.028 423 L CA -0.398 54.563 54.840 0.202 0.000 0.900 423 L CB 0.360 42.512 42.059 0.155 0.000 1.191 423 L HN 0.576 nan 8.230 nan 0.000 0.459 424 L N 2.380 123.755 121.223 0.253 0.000 2.454 424 L HA 0.556 4.895 4.340 -0.001 0.000 0.256 424 L C -0.185 176.798 176.870 0.189 0.000 1.136 424 L CA -0.716 54.283 54.840 0.264 0.000 0.804 424 L CB 1.552 43.698 42.059 0.145 0.000 1.181 424 L HN 0.583 nan 8.230 nan 0.000 0.469 425 C N 1.273 120.664 119.300 0.152 0.000 2.396 425 C HA 0.524 4.983 4.460 -0.001 0.000 0.321 425 C C 0.094 175.139 174.990 0.091 0.000 1.233 425 C CA -0.609 58.440 59.018 0.053 0.000 1.440 425 C CB 0.943 28.674 27.740 -0.016 0.000 2.110 425 C HN 0.501 nan 8.230 nan 0.000 0.473 426 V N 7.015 126.921 119.914 -0.012 0.000 2.425 426 V HA 0.119 4.239 4.120 -0.001 0.000 0.276 426 V C 1.418 177.445 176.094 -0.111 0.000 1.017 426 V CA 1.160 63.431 62.300 -0.050 0.000 1.062 426 V CB 0.665 32.446 31.823 -0.070 0.000 0.997 426 V HN 1.056 nan 8.190 nan 0.000 0.476 427 S N 2.223 117.752 115.700 -0.286 0.000 2.535 427 S HA 0.138 4.608 4.470 -0.001 0.000 0.214 427 S C 0.316 174.750 174.600 -0.276 0.000 0.980 427 S CA 0.234 58.066 58.200 -0.614 0.000 0.907 427 S CB -0.047 62.485 63.200 -1.114 0.000 0.790 427 S HN 0.955 nan 8.310 nan 0.000 0.510 428 D N -0.326 119.991 120.400 -0.138 0.000 2.926 428 D HA 0.130 4.769 4.640 -0.001 0.000 0.282 428 D C -1.964 174.328 176.300 -0.013 0.000 1.201 428 D CA -0.603 53.358 54.000 -0.065 0.000 0.735 428 D CB 0.406 41.162 40.800 -0.073 0.000 1.257 428 D HN 0.132 nan 8.370 nan 0.000 0.428 429 K N 0.996 121.404 120.400 0.013 0.000 2.530 429 K HA 0.376 4.695 4.320 -0.001 0.000 0.230 429 K C -2.121 174.548 176.600 0.115 0.000 1.002 429 K CA -1.662 54.666 56.287 0.068 0.000 1.014 429 K CB 2.274 34.783 32.500 0.014 0.000 1.286 429 K HN 0.048 nan 8.250 nan 0.000 0.480 430 P HA -0.174 nan 4.420 nan 0.000 0.216 430 P C 0.700 177.993 177.300 -0.012 0.000 1.150 430 P CA 0.839 63.982 63.100 0.071 0.000 0.843 430 P CB 0.271 32.114 31.700 0.238 0.000 0.787 431 L N -2.546 118.713 121.223 0.059 0.000 2.591 431 L HA 0.029 4.369 4.340 -0.001 0.000 0.228 431 L C 0.410 177.058 176.870 -0.369 0.000 1.133 431 L CA 1.225 55.951 54.840 -0.191 0.000 0.880 431 L CB -1.502 40.434 42.059 -0.204 0.000 1.033 431 L HN 0.088 nan 8.230 nan 0.000 0.450 432 H N -1.598 117.442 119.070 -0.049 0.000 2.551 432 H HA 0.515 5.070 4.556 -0.001 0.000 0.238 432 H C 1.407 176.711 175.328 -0.041 0.000 1.345 432 H CA -0.163 55.861 56.048 -0.040 0.000 1.105 432 H CB 0.141 29.887 29.762 -0.028 0.000 1.805 432 H HN 0.086 nan 8.280 nan 0.000 0.553 433 G N 0.657 109.464 108.800 0.011 0.000 2.205 433 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.269 433 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.269 433 G C 0.396 175.296 174.900 -0.000 0.000 0.977 433 G CA 0.405 45.502 45.100 -0.006 0.000 0.652 433 G HN 0.537 nan 8.290 nan 0.000 0.539 434 E N 0.190 120.401 120.200 0.018 0.000 2.561 434 E HA 0.435 4.785 4.350 -0.001 0.000 0.225 434 E C -0.037 176.558 176.600 -0.008 0.000 1.035 434 E CA -0.435 55.967 56.400 0.005 0.000 0.904 434 E CB 0.447 30.152 29.700 0.008 0.000 1.291 434 E HN 0.417 nan 8.360 nan 0.000 0.444 435 I N 2.857 123.410 120.570 -0.029 0.000 2.297 435 I HA 0.191 4.360 4.170 -0.001 0.000 0.291 435 I C -0.150 175.935 176.117 -0.053 0.000 1.033 435 I CA -0.166 61.106 61.300 -0.046 0.000 1.253 435 I CB 0.650 38.603 38.000 -0.077 0.000 1.396 435 I HN 0.030 nan 8.210 nan 0.000 0.476 436 K N 6.616 126.977 120.400 -0.066 0.000 2.443 436 K HA 0.566 4.886 4.320 -0.001 0.000 0.252 436 K C -1.425 175.096 176.600 -0.132 0.000 0.933 436 K CA -0.768 55.469 56.287 -0.084 0.000 0.792 436 K CB 2.354 34.809 32.500 -0.076 0.000 1.185 436 K HN 0.261 nan 8.250 nan 0.000 0.425 437 L N 2.956 124.104 121.223 -0.125 0.000 2.312 437 L HA 0.415 4.754 4.340 -0.001 0.000 0.281 437 L C -2.310 174.419 176.870 -0.235 0.000 1.070 437 L CA -2.143 52.601 54.840 -0.160 0.000 0.805 437 L CB -0.070 41.930 42.059 -0.099 0.000 1.174 437 L HN 0.382 nan 8.230 nan 0.000 0.434 438 P HA 0.232 nan 4.420 nan 0.000 0.260 438 P C 0.817 177.936 177.300 -0.302 0.000 1.207 438 P CA 0.695 63.447 63.100 -0.581 0.000 0.780 438 P CB 0.578 31.704 31.700 -0.956 0.000 0.789 439 G N 1.962 110.689 108.800 -0.121 0.000 2.901 439 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.194 439 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.194 439 G C 0.048 174.967 174.900 0.031 0.000 1.020 439 G CA -0.502 44.629 45.100 0.051 0.000 0.787 439 G HN 0.440 nan 8.290 nan 0.000 0.477 440 Q N 0.762 120.555 119.800 -0.011 0.000 2.382 440 Q HA 0.613 4.952 4.340 -0.001 0.000 0.229 440 Q C 0.631 176.639 176.000 0.014 0.000 1.006 440 Q CA 0.302 56.101 55.803 -0.006 0.000 0.916 440 Q CB 0.944 29.667 28.738 -0.026 0.000 1.235 440 Q HN 0.814 nan 8.270 nan 0.000 0.512 441 A N 2.538 125.364 122.820 0.009 0.000 2.515 441 A HA 0.028 4.347 4.320 -0.001 0.000 0.263 441 A C 0.276 177.875 177.584 0.025 0.000 1.096 441 A CA 0.106 52.150 52.037 0.012 0.000 0.769 441 A CB -0.403 18.596 19.000 -0.001 0.000 1.040 441 A HN 0.575 nan 8.150 nan 0.000 0.505 442 N N 2.175 120.902 118.700 0.046 0.000 2.750 442 N HA 0.126 4.865 4.740 -0.001 0.000 0.253 442 N C 0.822 176.370 175.510 0.063 0.000 1.408 442 N CA -0.426 52.675 53.050 0.085 0.000 0.780 442 N CB 0.581 39.160 38.487 0.153 0.000 1.191 442 N HN 0.758 nan 8.380 nan 0.000 0.511 443 R N 1.569 122.063 120.500 -0.011 0.000 2.222 443 R HA -0.199 4.140 4.340 -0.001 0.000 0.235 443 R C 0.731 176.866 176.300 -0.275 0.000 1.112 443 R CA 2.358 58.332 56.100 -0.210 0.000 0.897 443 R CB -0.555 29.540 30.300 -0.341 0.000 0.882 443 R HN 0.377 nan 8.270 nan 0.000 0.429 444 F N -0.890 119.073 119.950 0.022 0.000 2.805 444 F HA 0.054 4.581 4.527 -0.001 0.000 0.301 444 F C 1.441 177.275 175.800 0.057 0.000 1.196 444 F CA 0.243 58.252 58.000 0.015 0.000 1.439 444 F CB -0.214 38.784 39.000 -0.005 0.000 1.117 444 F HN 0.230 nan 8.300 nan 0.000 0.581 445 Y N 0.614 120.957 120.300 0.071 0.000 2.333 445 Y HA 0.072 4.621 4.550 -0.001 0.000 0.287 445 Y C 2.190 178.112 175.900 0.037 0.000 1.149 445 Y CA 0.663 58.794 58.100 0.051 0.000 1.193 445 Y CB -0.489 37.996 38.460 0.042 0.000 1.175 445 Y HN -0.177 nan 8.280 nan 0.000 0.518 446 E N 0.507 120.583 120.200 -0.206 0.000 2.086 446 E HA -0.251 4.098 4.350 -0.001 0.000 0.205 446 E C 2.297 178.741 176.600 -0.260 0.000 1.027 446 E CA 1.660 57.899 56.400 -0.268 0.000 0.830 446 E CB -1.093 28.545 29.700 -0.103 0.000 0.751 446 E HN 0.642 nan 8.360 nan 0.000 0.456 447 G N 0.826 109.517 108.800 -0.181 0.000 2.432 447 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.219 447 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.219 447 G C 1.611 176.442 174.900 -0.115 0.000 1.135 447 G CA 1.070 46.083 45.100 -0.144 0.000 0.767 447 G HN 0.391 nan 8.290 nan 0.000 0.550 448 A N 0.059 122.808 122.820 -0.119 0.000 2.206 448 A HA 0.325 4.644 4.320 -0.001 0.000 0.211 448 A C 2.188 179.758 177.584 -0.024 0.000 1.158 448 A CA 0.231 52.248 52.037 -0.032 0.000 0.761 448 A CB -0.182 18.812 19.000 -0.011 0.000 0.801 448 A HN 0.380 nan 8.150 nan 0.000 0.473 449 I N -0.902 119.529 120.570 -0.231 0.000 2.076 449 I HA -0.271 3.898 4.170 -0.001 0.000 0.237 449 I C 2.823 178.864 176.117 -0.126 0.000 1.059 449 I CA 1.726 62.847 61.300 -0.298 0.000 1.317 449 I CB -0.477 37.182 38.000 -0.568 0.000 1.037 449 I HN 0.393 nan 8.210 nan 0.000 0.398 450 S N 0.054 115.668 115.700 -0.143 0.000 2.380 450 S HA -0.318 4.151 4.470 -0.001 0.000 0.229 450 S C 2.052 176.637 174.600 -0.026 0.000 1.043 450 S CA 2.193 60.339 58.200 -0.090 0.000 1.038 450 S CB -0.398 62.751 63.200 -0.084 0.000 0.872 450 S HN 0.467 nan 8.310 nan 0.000 0.456 451 E N -0.492 119.727 120.200 0.031 0.000 2.077 451 E HA -0.240 4.109 4.350 -0.001 0.000 0.193 451 E C 1.996 178.666 176.600 0.117 0.000 0.989 451 E CA 1.297 57.740 56.400 0.072 0.000 0.800 451 E CB -0.404 29.378 29.700 0.137 0.000 0.746 451 E HN 0.832 nan 8.360 nan 0.000 0.452 452 H N -0.188 118.943 119.070 0.102 0.000 2.290 452 H HA -0.174 4.381 4.556 -0.001 0.000 0.298 452 H C 2.403 177.767 175.328 0.060 0.000 1.087 452 H CA 1.321 57.444 56.048 0.124 0.000 1.291 452 H CB 0.040 30.046 29.762 0.406 0.000 1.369 452 H HN 0.228 nan 8.280 nan 0.000 0.492 453 L N 1.230 122.513 121.223 0.101 0.000 2.042 453 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 453 L C 2.250 179.026 176.870 -0.157 0.000 1.076 453 L CA 1.549 56.368 54.840 -0.035 0.000 0.749 453 L CB -0.716 41.353 42.059 0.017 0.000 0.893 453 L HN 0.342 nan 8.230 nan 0.000 0.432 454 Q N -0.291 119.411 119.800 -0.164 0.000 2.124 454 Q HA -0.129 4.211 4.340 -0.001 0.000 0.202 454 Q C 2.352 178.256 176.000 -0.160 0.000 0.977 454 Q CA 1.942 57.610 55.803 -0.225 0.000 0.850 454 Q CB -0.314 28.324 28.738 -0.168 0.000 0.901 454 Q HN 0.639 nan 8.270 nan 0.000 0.429 455 I N -0.183 120.315 120.570 -0.120 0.000 2.226 455 I HA -0.202 3.968 4.170 -0.001 0.000 0.245 455 I C 2.270 178.325 176.117 -0.104 0.000 1.100 455 I CA 1.237 62.462 61.300 -0.125 0.000 1.374 455 I CB -0.735 37.150 38.000 -0.193 0.000 1.057 455 I HN 0.199 nan 8.210 nan 0.000 0.413 456 G N 1.483 110.215 108.800 -0.113 0.000 2.421 456 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.216 456 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.216 456 G C 1.705 176.548 174.900 -0.094 0.000 1.171 456 G CA 0.600 45.639 45.100 -0.102 0.000 0.775 456 G HN 0.301 nan 8.290 nan 0.000 0.543 457 I N 0.341 120.820 120.570 -0.152 0.000 2.226 457 I HA -0.156 4.013 4.170 -0.001 0.000 0.245 457 I C 2.814 178.882 176.117 -0.083 0.000 1.100 457 I CA 1.318 62.524 61.300 -0.157 0.000 1.374 457 I CB -0.187 37.576 38.000 -0.396 0.000 1.057 457 I HN 0.096 nan 8.210 nan 0.000 0.413 458 R N 1.838 122.286 120.500 -0.086 0.000 2.081 458 R HA -0.114 4.226 4.340 -0.001 0.000 0.235 458 R C 2.188 178.471 176.300 -0.028 0.000 1.131 458 R CA 1.853 57.927 56.100 -0.042 0.000 0.960 458 R CB -0.784 29.488 30.300 -0.046 0.000 0.856 458 R HN 0.338 nan 8.270 nan 0.000 0.436 459 A N 0.537 123.340 122.820 -0.029 0.000 1.940 459 A HA -0.116 4.204 4.320 -0.001 0.000 0.219 459 A C 2.325 179.912 177.584 0.004 0.000 1.176 459 A CA 1.681 53.716 52.037 -0.002 0.000 0.631 459 A CB -0.602 18.403 19.000 0.009 0.000 0.814 459 A HN 0.395 nan 8.150 nan 0.000 0.446 460 I N -0.375 120.190 120.570 -0.008 0.000 2.202 460 I HA -0.230 3.939 4.170 -0.001 0.000 0.242 460 I C 1.990 178.017 176.117 -0.149 0.000 1.091 460 I CA 1.482 62.760 61.300 -0.036 0.000 1.368 460 I CB -0.524 37.467 38.000 -0.016 0.000 1.058 460 I HN 0.261 nan 8.210 nan 0.000 0.410 461 D N 1.021 121.367 120.400 -0.091 0.000 2.106 461 D HA -0.182 4.458 4.640 -0.001 0.000 0.191 461 D C 2.349 178.607 176.300 -0.070 0.000 0.997 461 D CA 1.340 55.290 54.000 -0.084 0.000 0.834 461 D CB -0.416 40.379 40.800 -0.008 0.000 0.956 461 D HN 0.255 nan 8.370 nan 0.000 0.448 462 L N 0.212 121.417 121.223 -0.029 0.000 2.012 462 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 462 L C 2.676 179.550 176.870 0.006 0.000 1.073 462 L CA 0.872 55.709 54.840 -0.004 0.000 0.748 462 L CB -0.500 41.566 42.059 0.012 0.000 0.891 462 L HN 0.080 nan 8.230 nan 0.000 0.431 463 L N -0.762 120.470 121.223 0.015 0.000 2.083 463 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 463 L C 2.870 179.791 176.870 0.084 0.000 1.083 463 L CA 1.091 55.974 54.840 0.072 0.000 0.752 463 L CB -0.510 41.628 42.059 0.131 0.000 0.899 463 L HN 0.255 nan 8.230 nan 0.000 0.433 464 R N 0.242 120.694 120.500 -0.079 0.000 2.081 464 R HA -0.186 4.153 4.340 -0.001 0.000 0.235 464 R C 2.313 178.615 176.300 0.003 0.000 1.131 464 R CA 1.491 57.506 56.100 -0.141 0.000 0.960 464 R CB -0.219 29.776 30.300 -0.508 0.000 0.856 464 R HN 0.358 nan 8.270 nan 0.000 0.436 465 A N 1.020 123.830 122.820 -0.016 0.000 1.933 465 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 465 A C 1.694 179.304 177.584 0.043 0.000 1.175 465 A CA 1.169 53.213 52.037 0.012 0.000 0.628 465 A CB -0.327 18.675 19.000 0.002 0.000 0.814 465 A HN 0.295 nan 8.150 nan 0.000 0.444 466 E N 0.010 120.244 120.200 0.057 0.000 2.510 466 E HA 0.041 4.390 4.350 -0.001 0.000 0.202 466 E C 1.557 178.214 176.600 0.095 0.000 1.072 466 E CA 0.571 57.013 56.400 0.070 0.000 0.883 466 E CB -0.950 28.795 29.700 0.076 0.000 0.818 466 E HN 0.636 nan 8.360 nan 0.000 0.548 467 G N 1.918 110.783 108.800 0.108 0.000 2.672 467 G HA2 -0.458 3.501 3.960 -0.001 0.000 0.324 467 G HA3 -0.458 3.501 3.960 -0.001 0.000 0.324 467 G C 0.838 175.838 174.900 0.166 0.000 1.286 467 G CA 0.817 45.993 45.100 0.128 0.000 1.004 467 G HN 0.412 nan 8.290 nan 0.000 0.548 468 D N -0.540 119.947 120.400 0.146 0.000 2.277 468 D HA 0.066 4.705 4.640 -0.001 0.000 0.208 468 D C 2.383 178.788 176.300 0.175 0.000 0.962 468 D CA 0.914 55.024 54.000 0.183 0.000 0.865 468 D CB -0.031 40.857 40.800 0.147 0.000 0.939 468 D HN 0.319 nan 8.370 nan 0.000 0.510 469 R N 0.036 120.607 120.500 0.118 0.000 2.261 469 R HA -0.098 4.241 4.340 -0.001 0.000 0.236 469 R C 1.939 178.311 176.300 0.119 0.000 1.141 469 R CA 0.463 56.616 56.100 0.089 0.000 1.001 469 R CB -0.761 29.576 30.300 0.061 0.000 0.866 469 R HN 0.271 nan 8.270 nan 0.000 0.468 470 L N -0.106 121.222 121.223 0.175 0.000 1.990 470 L HA -0.165 4.174 4.340 -0.001 0.000 0.213 470 L C 0.026 176.973 176.870 0.129 0.000 1.072 470 L CA 1.825 56.763 54.840 0.164 0.000 0.755 470 L CB -0.768 41.431 42.059 0.233 0.000 0.889 470 L HN 0.222 nan 8.230 nan 0.000 0.432 471 H N -0.332 118.803 119.070 0.109 0.000 2.803 471 H HA 0.422 4.977 4.556 -0.001 0.000 0.330 471 H C 0.700 176.058 175.328 0.051 0.000 1.057 471 H CA 0.255 56.369 56.048 0.110 0.000 1.458 471 H CB 0.559 30.486 29.762 0.275 0.000 1.470 471 H HN 0.478 nan 8.280 nan 0.000 0.560 472 S N 2.295 118.051 115.700 0.094 0.000 2.786 472 S HA 0.494 4.963 4.470 -0.001 0.000 0.302 472 S C 0.684 175.306 174.600 0.037 0.000 1.080 472 S CA -1.034 57.190 58.200 0.039 0.000 0.925 472 S CB 1.613 64.814 63.200 0.002 0.000 1.325 472 S HN 0.654 nan 8.310 nan 0.000 0.576 473 R N 0.089 120.594 120.500 0.008 0.000 2.509 473 R HA 0.303 4.642 4.340 -0.001 0.000 0.300 473 R C 0.995 177.295 176.300 0.001 0.000 0.985 473 R CA -0.165 55.934 56.100 -0.001 0.000 1.092 473 R CB 0.089 30.373 30.300 -0.026 0.000 1.237 473 R HN 0.561 nan 8.270 nan 0.000 0.546 474 K N 0.523 120.932 120.400 0.015 0.000 2.439 474 K HA 0.006 4.326 4.320 -0.001 0.000 0.197 474 K C 1.140 177.780 176.600 0.067 0.000 1.041 474 K CA 0.831 57.144 56.287 0.044 0.000 0.970 474 K CB 0.259 32.788 32.500 0.048 0.000 0.773 474 K HN 0.195 nan 8.250 nan 0.000 0.479 475 L N 0.116 121.352 121.223 0.022 0.000 2.731 475 L HA 0.162 4.501 4.340 -0.001 0.000 0.240 475 L C 0.535 177.361 176.870 -0.073 0.000 1.120 475 L CA -0.317 54.498 54.840 -0.041 0.000 0.913 475 L CB 0.199 42.245 42.059 -0.021 0.000 1.213 475 L HN -0.014 nan 8.230 nan 0.000 0.515 476 R N 1.058 121.544 120.500 -0.023 0.000 2.590 476 R HA 0.195 4.535 4.340 -0.001 0.000 0.274 476 R C 0.416 176.702 176.300 -0.025 0.000 1.061 476 R CA 0.208 56.299 56.100 -0.015 0.000 1.081 476 R CB 0.817 31.102 30.300 -0.026 0.000 0.984 476 R HN 0.110 nan 8.270 nan 0.000 0.448 477 T N -1.472 113.094 114.554 0.020 0.000 2.893 477 T HA 0.283 4.632 4.350 -0.001 0.000 0.279 477 T C 0.947 175.714 174.700 0.111 0.000 0.991 477 T CA -0.713 61.457 62.100 0.116 0.000 0.950 477 T CB 0.380 69.334 68.868 0.143 0.000 1.223 477 T HN 0.322 nan 8.240 nan 0.000 0.585 478 F N 1.672 121.641 119.950 0.031 0.000 2.206 478 F HA 0.102 4.628 4.527 -0.001 0.000 0.298 478 F C 1.872 177.713 175.800 0.068 0.000 1.090 478 F CA 0.759 58.790 58.000 0.051 0.000 1.323 478 F CB -0.799 38.233 39.000 0.053 0.000 1.028 478 F HN 0.602 nan 8.300 nan 0.000 0.492 479 N N 0.036 118.894 118.700 0.264 0.000 2.378 479 N HA 0.047 4.786 4.740 -0.001 0.000 0.243 479 N C -0.335 175.238 175.510 0.105 0.000 1.137 479 N CA -0.140 53.019 53.050 0.182 0.000 0.862 479 N CB -0.575 37.997 38.487 0.142 0.000 1.116 479 N HN 0.025 nan 8.380 nan 0.000 0.499 480 E N 1.731 121.976 120.200 0.074 0.000 2.480 480 E HA 0.130 4.479 4.350 -0.001 0.000 0.258 480 E C -2.209 174.351 176.600 -0.067 0.000 0.984 480 E CA -1.582 54.827 56.400 0.015 0.000 0.930 480 E CB 0.292 29.998 29.700 0.009 0.000 0.936 480 E HN 0.260 nan 8.360 nan 0.000 0.466 481 P HA 0.026 nan 4.420 nan 0.000 0.269 481 P C -2.199 174.910 177.300 -0.318 0.000 1.209 481 P CA -0.917 62.018 63.100 -0.274 0.000 0.776 481 P CB 0.483 31.871 31.700 -0.520 0.000 0.876 482 P HA -0.120 nan 4.420 nan 0.000 0.215 482 P C 0.171 177.365 177.300 -0.178 0.000 1.153 482 P CA 1.270 64.008 63.100 -0.604 0.000 0.853 482 P CB -0.077 31.026 31.700 -0.996 0.000 0.788 483 F N -0.137 119.605 119.950 -0.347 0.000 2.459 483 F HA 0.187 4.713 4.527 -0.001 0.000 0.346 483 F C 1.668 177.422 175.800 -0.075 0.000 1.128 483 F CA -1.368 56.502 58.000 -0.218 0.000 1.268 483 F CB -0.550 38.368 39.000 -0.137 0.000 1.161 483 F HN -0.203 nan 8.300 nan 0.000 0.583 484 R N 0.000 120.573 120.500 0.121 0.000 2.786 484 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 484 R CA 0.000 56.155 56.100 0.092 0.000 0.921 484 R CB 0.000 30.019 30.300 -0.468 0.000 0.687 484 R HN 0.000 nan 8.270 nan 0.000 0.535