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 1aqf_1_E DATA FIRST_RESID 12 DATA SEQUENCE IQTQQLHAAM ADTFLEHMCR LDIDSAPITA RNTGIICTIG PASRSVETLK DATA SEQUENCE EMIKSGMNVA RMNFSHGTHE YHAETIKNVR TATESFASDP ILYRPVAVAL DATA SEQUENCE DTKGPEXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXP DATA SEQUENCE GAAVDLPAVS EKDIQDLKFG VEQDVDMVFA SFIRKAADVH EVRKILGEKG DATA SEQUENCE KNIKIISKIE NHEGVRRFDE ILEASDGIMV ARGDLGIEIP AEKVFLAQKM DATA SEQUENCE IIGRCNRAGK PVICATQMLE SMIKKPRPTR AEGSDVANAV LDGADCIMLS DATA SEQUENCE GETAKGDYPL EAVRMQHLIA REAEAAMFHR KLFEELARSS SHSTDLMEAM DATA SEQUENCE AMGSVEASYK CLAAALIVLT ESGRSAHQVA RYRPRAPIIA VTRNHQTARQ DATA SEQUENCE AHLYRGIFPV VCKDPVQEAW AEDVDLRVNL AMNVGKARGF FKKGDVVIVL DATA SEQUENCE TGWRPGSGFT NTMRVVPVP 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.109 176.117 -0.013 0.000 1.063 12 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 12 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 13 Q N 2.549 122.343 119.800 -0.010 0.000 2.306 13 Q HA 0.545 4.885 4.340 0.000 0.000 0.241 13 Q C -0.366 175.648 176.000 0.024 0.000 0.948 13 Q CA -0.171 55.640 55.803 0.013 0.000 0.886 13 Q CB 1.513 30.269 28.738 0.030 0.000 1.227 13 Q HN 0.663 nan 8.270 nan 0.000 0.457 14 T N 0.474 115.046 114.554 0.030 0.000 2.912 14 T HA 0.160 4.510 4.350 0.000 0.000 0.280 14 T C 0.088 174.815 174.700 0.045 0.000 0.989 14 T CA -0.844 61.276 62.100 0.032 0.000 0.995 14 T CB 1.102 69.987 68.868 0.029 0.000 1.077 14 T HN 0.785 nan 8.240 nan 0.000 0.531 15 Q N -0.248 119.577 119.800 0.043 0.000 2.401 15 Q HA -0.292 4.048 4.340 0.000 0.000 0.244 15 Q C -0.238 175.809 176.000 0.079 0.000 0.941 15 Q CA 0.874 56.712 55.803 0.057 0.000 1.179 15 Q CB -0.909 27.863 28.738 0.057 0.000 1.665 15 Q HN 0.709 nan 8.270 nan 0.000 0.547 16 Q N -1.732 118.107 119.800 0.064 0.000 2.493 16 Q HA -0.201 4.139 4.340 0.000 0.000 0.278 16 Q C 0.398 176.458 176.000 0.101 0.000 1.216 16 Q CA 1.049 56.891 55.803 0.066 0.000 0.875 16 Q CB -1.389 27.383 28.738 0.057 0.000 1.262 16 Q HN 0.626 nan 8.270 nan 0.000 0.468 17 L N -1.203 120.083 121.223 0.105 0.000 2.201 17 L HA -0.162 4.178 4.340 0.000 0.000 0.212 17 L C 1.987 178.947 176.870 0.149 0.000 1.105 17 L CA 1.814 56.724 54.840 0.116 0.000 0.775 17 L CB -0.375 41.738 42.059 0.090 0.000 0.913 17 L HN 0.533 nan 8.230 nan 0.000 0.440 18 H N 0.563 119.652 119.070 0.031 0.000 2.357 18 H HA -0.069 4.487 4.556 0.000 0.000 0.301 18 H C 2.075 177.423 175.328 0.032 0.000 1.082 18 H CA 1.611 57.672 56.048 0.021 0.000 1.342 18 H CB 0.190 29.950 29.762 -0.004 0.000 1.389 18 H HN 0.215 nan 8.280 nan 0.000 0.511 19 A N 0.622 123.387 122.820 -0.092 0.000 2.066 19 A HA 0.110 4.430 4.320 0.000 0.000 0.218 19 A C 2.567 180.238 177.584 0.145 0.000 1.157 19 A CA 1.178 53.128 52.037 -0.144 0.000 0.670 19 A CB -1.033 17.781 19.000 -0.309 0.000 0.804 19 A HN 0.584 nan 8.150 nan 0.000 0.453 20 A N -0.044 122.889 122.820 0.187 0.000 1.978 20 A HA -0.125 4.195 4.320 0.000 0.000 0.220 20 A C 1.947 179.691 177.584 0.266 0.000 1.170 20 A CA 1.703 53.900 52.037 0.267 0.000 0.636 20 A CB -0.495 18.614 19.000 0.182 0.000 0.810 20 A HN 0.509 nan 8.150 nan 0.000 0.448 21 M N -0.012 119.686 119.600 0.163 0.000 2.568 21 M HA 0.267 4.747 4.480 0.000 0.000 0.226 21 M C 0.869 177.250 176.300 0.136 0.000 1.148 21 M CA 0.151 55.532 55.300 0.135 0.000 1.007 21 M CB -1.090 31.569 32.600 0.099 0.000 1.651 21 M HN 0.363 nan 8.290 nan 0.000 0.488 22 A N 2.172 125.091 122.820 0.164 0.000 2.466 22 A HA 0.104 4.424 4.320 0.000 0.000 0.238 22 A C 1.020 178.764 177.584 0.267 0.000 1.074 22 A CA -0.023 52.081 52.037 0.112 0.000 0.774 22 A CB 0.301 19.288 19.000 -0.023 0.000 1.015 22 A HN 0.537 nan 8.150 nan 0.000 0.498 23 D N 0.366 120.871 120.400 0.175 0.000 2.216 23 D HA -0.026 4.614 4.640 0.000 0.000 0.208 23 D C 0.931 177.363 176.300 0.222 0.000 0.960 23 D CA 1.502 55.604 54.000 0.170 0.000 0.861 23 D CB -0.702 40.155 40.800 0.096 0.000 0.985 23 D HN 0.612 nan 8.370 nan 0.000 0.493 24 T N -3.657 111.025 114.554 0.214 0.000 2.938 24 T HA 0.377 4.727 4.350 0.000 0.000 0.285 24 T C 0.432 175.314 174.700 0.302 0.000 1.028 24 T CA -0.901 61.338 62.100 0.232 0.000 1.005 24 T CB 1.501 70.445 68.868 0.127 0.000 1.157 24 T HN -0.130 nan 8.240 nan 0.000 0.550 25 F N 0.438 120.460 119.950 0.119 0.000 2.187 25 F HA 0.189 4.716 4.527 0.000 0.000 0.295 25 F C 1.856 177.629 175.800 -0.046 0.000 1.091 25 F CA 0.205 58.224 58.000 0.032 0.000 1.308 25 F CB -0.897 38.162 39.000 0.098 0.000 1.030 25 F HN 0.498 nan 8.300 nan 0.000 0.487 26 L N 0.887 122.051 121.223 -0.098 0.000 2.013 26 L HA -0.216 4.124 4.340 0.000 0.000 0.212 26 L C 2.290 179.027 176.870 -0.222 0.000 1.073 26 L CA 2.002 56.713 54.840 -0.215 0.000 0.753 26 L CB -0.966 41.042 42.059 -0.085 0.000 0.890 26 L HN 0.145 nan 8.230 nan 0.000 0.432 27 E N -1.637 118.484 120.200 -0.131 0.000 2.268 27 E HA -0.255 4.095 4.350 0.000 0.000 0.195 27 E C 1.993 178.461 176.600 -0.220 0.000 0.995 27 E CA 0.997 57.312 56.400 -0.142 0.000 0.836 27 E CB -0.095 29.559 29.700 -0.076 0.000 0.763 27 E HN 0.689 nan 8.360 nan 0.000 0.491 28 H N 0.521 119.355 119.070 -0.392 0.000 2.326 28 H HA -0.009 4.547 4.556 0.000 0.000 0.301 28 H C 2.126 177.199 175.328 -0.424 0.000 1.081 28 H CA 1.702 57.431 56.048 -0.532 0.000 1.334 28 H CB -0.003 29.180 29.762 -0.964 0.000 1.385 28 H HN 0.004 nan 8.280 nan 0.000 0.504 29 M N -0.574 118.697 119.600 -0.548 0.000 2.059 29 M HA -0.208 4.272 4.480 0.000 0.000 0.259 29 M C 2.336 178.419 176.300 -0.361 0.000 1.072 29 M CA 1.788 56.786 55.300 -0.503 0.000 1.117 29 M CB -0.363 31.928 32.600 -0.514 0.000 1.320 29 M HN 0.423 nan 8.290 nan 0.000 0.408 30 C N -0.154 118.975 119.300 -0.286 0.000 2.413 30 C HA -0.119 4.341 4.460 0.000 0.000 0.292 30 C C 2.230 177.111 174.990 -0.181 0.000 1.435 30 C CA 0.759 59.658 59.018 -0.197 0.000 1.791 30 C CB -1.744 25.909 27.740 -0.146 0.000 1.784 30 C HN 0.448 nan 8.230 nan 0.000 0.548 31 R N -0.441 119.909 120.500 -0.249 0.000 2.397 31 R HA 0.285 4.625 4.340 0.000 0.000 0.241 31 R C 0.141 176.338 176.300 -0.172 0.000 0.914 31 R CA -0.253 55.723 56.100 -0.206 0.000 1.071 31 R CB 0.104 30.191 30.300 -0.355 0.000 1.116 31 R HN 0.475 nan 8.270 nan 0.000 0.524 32 L N 1.411 122.498 121.223 -0.228 0.000 2.485 32 L HA 0.023 4.363 4.340 0.000 0.000 0.275 32 L C -0.133 176.679 176.870 -0.096 0.000 1.207 32 L CA 0.550 55.278 54.840 -0.187 0.000 0.855 32 L CB 0.237 42.166 42.059 -0.216 0.000 1.114 32 L HN -0.047 nan 8.230 nan 0.000 0.485 33 D N 2.639 123.002 120.400 -0.062 0.000 2.686 33 D HA 0.185 4.825 4.640 0.000 0.000 0.249 33 D C 0.733 177.015 176.300 -0.030 0.000 1.260 33 D CA -0.511 53.470 54.000 -0.032 0.000 0.910 33 D CB 1.548 42.346 40.800 -0.004 0.000 1.323 33 D HN 0.422 nan 8.370 nan 0.000 0.561 34 I N -0.136 120.416 120.570 -0.031 0.000 3.241 34 I HA 0.010 4.180 4.170 0.000 0.000 0.280 34 I C -0.230 175.876 176.117 -0.019 0.000 1.320 34 I CA 0.941 62.225 61.300 -0.027 0.000 1.413 34 I CB 0.080 38.063 38.000 -0.028 0.000 1.060 34 I HN 0.122 nan 8.210 nan 0.000 0.500 35 D N 0.882 121.273 120.400 -0.015 0.000 2.398 35 D HA 0.049 4.689 4.640 0.000 0.000 0.210 35 D C 0.637 176.934 176.300 -0.005 0.000 1.094 35 D CA 0.169 54.162 54.000 -0.011 0.000 0.839 35 D CB 0.696 41.489 40.800 -0.012 0.000 0.963 35 D HN 0.185 nan 8.370 nan 0.000 0.506 36 S N 1.153 116.851 115.700 -0.002 0.000 2.414 36 S HA 0.405 4.875 4.470 0.000 0.000 0.290 36 S C 0.141 174.746 174.600 0.007 0.000 1.160 36 S CA -0.613 57.591 58.200 0.007 0.000 1.069 36 S CB 0.141 63.350 63.200 0.016 0.000 1.012 36 S HN 0.215 nan 8.310 nan 0.000 0.510 37 A N 7.476 130.301 122.820 0.008 0.000 2.425 37 A HA 0.568 4.888 4.320 0.000 0.000 0.249 37 A C -2.233 175.359 177.584 0.013 0.000 1.084 37 A CA -1.221 50.821 52.037 0.007 0.000 0.781 37 A CB -0.086 18.918 19.000 0.007 0.000 1.019 37 A HN 0.614 nan 8.150 nan 0.000 0.490 38 P HA 0.370 nan 4.420 nan 0.000 0.276 38 P C -0.158 177.147 177.300 0.009 0.000 1.252 38 P CA -0.294 62.810 63.100 0.007 0.000 0.802 38 P CB 0.386 32.080 31.700 -0.011 0.000 1.035 39 I N -2.411 118.162 120.570 0.006 0.000 2.886 39 I HA 0.253 4.423 4.170 0.000 0.000 0.299 39 I C 0.928 177.052 176.117 0.012 0.000 1.044 39 I CA -0.481 60.824 61.300 0.007 0.000 1.310 39 I CB -0.168 37.824 38.000 -0.013 0.000 1.441 39 I HN 0.147 nan 8.210 nan 0.000 0.578 40 T N 1.879 116.466 114.554 0.054 0.000 3.072 40 T HA 0.130 4.480 4.350 0.000 0.000 0.266 40 T C 0.757 175.541 174.700 0.140 0.000 1.127 40 T CA 0.734 62.903 62.100 0.115 0.000 1.107 40 T CB -0.311 68.664 68.868 0.178 0.000 0.910 40 T HN 0.721 nan 8.240 nan 0.000 0.513 41 A N 1.630 124.417 122.820 -0.055 0.000 2.301 41 A HA 0.651 4.971 4.320 0.000 0.000 0.312 41 A C 0.199 177.744 177.584 -0.065 0.000 1.182 41 A CA -0.744 51.159 52.037 -0.223 0.000 0.826 41 A CB 0.679 19.134 19.000 -0.909 0.000 1.134 41 A HN 0.176 nan 8.150 nan 0.000 0.501 42 R N 2.301 122.847 120.500 0.077 0.000 2.288 42 R HA 0.227 4.567 4.340 0.000 0.000 0.326 42 R C -0.285 176.100 176.300 0.142 0.000 0.959 42 R CA -0.249 55.930 56.100 0.132 0.000 0.834 42 R CB 0.611 31.072 30.300 0.269 0.000 1.157 42 R HN 0.996 nan 8.270 nan 0.000 0.470 43 N N 0.494 119.256 118.700 0.103 0.000 2.250 43 N HA -0.049 4.691 4.740 0.000 0.000 0.181 43 N C -0.194 175.396 175.510 0.133 0.000 1.017 43 N CA 0.740 53.862 53.050 0.120 0.000 0.866 43 N CB 0.229 38.777 38.487 0.102 0.000 0.985 43 N HN 0.462 nan 8.380 nan 0.000 0.429 44 T N 0.340 114.962 114.554 0.114 0.000 2.901 44 T HA 0.334 4.684 4.350 0.000 0.000 0.301 44 T C 0.521 175.276 174.700 0.092 0.000 1.012 44 T CA -0.521 61.634 62.100 0.093 0.000 1.135 44 T CB 1.406 70.320 68.868 0.077 0.000 0.936 44 T HN 0.140 nan 8.240 nan 0.000 0.539 45 G N 1.615 110.455 108.800 0.065 0.000 2.367 45 G HA2 0.610 4.570 3.960 0.000 0.000 0.314 45 G HA3 0.610 4.570 3.960 0.000 0.000 0.314 45 G C -0.458 174.451 174.900 0.015 0.000 1.130 45 G CA -0.866 44.256 45.100 0.037 0.000 0.864 45 G HN 0.780 nan 8.290 nan 0.000 0.486 46 I N 2.097 122.662 120.570 -0.008 0.000 2.312 46 I HA 0.268 4.438 4.170 0.000 0.000 0.290 46 I C -0.445 175.664 176.117 -0.013 0.000 1.008 46 I CA -0.404 60.895 61.300 -0.002 0.000 1.226 46 I CB 1.413 39.414 38.000 0.002 0.000 1.371 46 I HN 0.168 nan 8.210 nan 0.000 0.468 47 I N 6.060 126.640 120.570 0.018 0.000 2.312 47 I HA 0.226 4.396 4.170 0.000 0.000 0.290 47 I C -0.320 175.830 176.117 0.056 0.000 1.008 47 I CA -0.159 61.171 61.300 0.050 0.000 1.226 47 I CB 1.026 39.084 38.000 0.097 0.000 1.371 47 I HN 0.564 nan 8.210 nan 0.000 0.468 48 C N 4.546 123.874 119.300 0.046 0.000 2.255 48 C HA 0.326 4.786 4.460 0.000 0.000 0.326 48 C C 0.766 175.793 174.990 0.063 0.000 1.258 48 C CA -0.711 58.336 59.018 0.048 0.000 1.676 48 C CB -0.075 27.684 27.740 0.032 0.000 2.314 48 C HN 0.680 nan 8.230 nan 0.000 0.509 49 T N 5.556 120.154 114.554 0.073 0.000 2.817 49 T HA 0.178 4.528 4.350 0.000 0.000 0.295 49 T C 0.467 175.210 174.700 0.071 0.000 0.958 49 T CA -0.010 62.138 62.100 0.080 0.000 1.157 49 T CB -0.071 68.848 68.868 0.084 0.000 0.898 49 T HN 0.345 nan 8.240 nan 0.000 0.536 50 I N 3.092 123.703 120.570 0.068 0.000 2.532 50 I HA 0.630 4.800 4.170 0.000 0.000 0.292 50 I C 1.023 177.200 176.117 0.101 0.000 1.014 50 I CA -0.152 61.188 61.300 0.066 0.000 1.340 50 I CB 0.818 38.844 38.000 0.044 0.000 1.422 50 I HN 0.820 nan 8.210 nan 0.000 0.528 51 G N 5.590 114.450 108.800 0.100 0.000 2.731 51 G HA2 0.470 4.430 3.960 0.000 0.000 0.309 51 G HA3 0.470 4.430 3.960 0.000 0.000 0.309 51 G C -2.574 172.402 174.900 0.126 0.000 1.273 51 G CA -0.322 44.867 45.100 0.147 0.000 0.798 51 G HN 0.281 nan 8.290 nan 0.000 0.509 52 P HA 0.011 nan 4.420 nan 0.000 0.222 52 P C 1.573 178.908 177.300 0.057 0.000 1.147 52 P CA 1.880 65.045 63.100 0.108 0.000 0.790 52 P CB 0.156 31.906 31.700 0.083 0.000 0.780 53 A N -0.194 122.654 122.820 0.046 0.000 2.021 53 A HA 0.048 4.368 4.320 0.000 0.000 0.216 53 A C 1.607 179.204 177.584 0.023 0.000 1.163 53 A CA 1.268 53.319 52.037 0.022 0.000 0.676 53 A CB -0.554 18.456 19.000 0.015 0.000 0.818 53 A HN 0.286 nan 8.150 nan 0.000 0.453 54 S N -1.742 113.979 115.700 0.033 0.000 2.902 54 S HA 0.352 4.822 4.470 0.000 0.000 0.250 54 S C 0.734 175.350 174.600 0.026 0.000 1.046 54 S CA -0.381 57.837 58.200 0.030 0.000 1.069 54 S CB 0.202 63.424 63.200 0.036 0.000 0.967 54 S HN 0.496 nan 8.310 nan 0.000 0.530 55 R N 1.331 121.844 120.500 0.022 0.000 2.265 55 R HA 0.252 4.592 4.340 0.000 0.000 0.194 55 R C 0.771 177.067 176.300 -0.005 0.000 0.931 55 R CA 0.209 56.309 56.100 -0.000 0.000 1.032 55 R CB 0.121 30.421 30.300 0.001 0.000 0.980 55 R HN 0.393 nan 8.270 nan 0.000 0.497 56 S N -0.061 115.642 115.700 0.006 0.000 2.560 56 S HA 0.009 4.479 4.470 0.000 0.000 0.284 56 S C 1.495 176.097 174.600 0.003 0.000 1.327 56 S CA -0.456 57.746 58.200 0.004 0.000 1.055 56 S CB 1.379 64.584 63.200 0.008 0.000 0.868 56 S HN 0.073 nan 8.310 nan 0.000 0.506 57 V N 4.905 124.817 119.914 -0.003 0.000 2.295 57 V HA -0.118 4.002 4.120 0.000 0.000 0.246 57 V C 2.365 178.459 176.094 -0.000 0.000 1.049 57 V CA 2.110 64.406 62.300 -0.007 0.000 1.024 57 V CB -0.641 31.171 31.823 -0.018 0.000 0.648 57 V HN 0.889 nan 8.190 nan 0.000 0.447 58 E N -0.690 119.512 120.200 0.002 0.000 2.204 58 E HA -0.176 4.175 4.350 0.000 0.000 0.194 58 E C 2.146 178.763 176.600 0.028 0.000 0.989 58 E CA 1.589 57.996 56.400 0.011 0.000 0.824 58 E CB -0.333 29.372 29.700 0.008 0.000 0.756 58 E HN 0.528 nan 8.360 nan 0.000 0.477 59 T N 1.205 115.775 114.554 0.025 0.000 2.985 59 T HA -0.017 4.333 4.350 0.000 0.000 0.266 59 T C 1.777 176.501 174.700 0.041 0.000 1.076 59 T CA 0.190 62.310 62.100 0.032 0.000 1.135 59 T CB 0.041 68.924 68.868 0.025 0.000 0.890 59 T HN -0.046 nan 8.240 nan 0.000 0.480 60 L N 1.479 122.726 121.223 0.040 0.000 1.988 60 L HA 0.039 4.379 4.340 0.000 0.000 0.207 60 L C 2.404 179.329 176.870 0.090 0.000 1.071 60 L CA 1.696 56.566 54.840 0.050 0.000 0.744 60 L CB -0.552 41.529 42.059 0.037 0.000 0.893 60 L HN 0.084 nan 8.230 nan 0.000 0.433 61 K N -0.684 119.782 120.400 0.109 0.000 2.173 61 K HA -0.243 4.077 4.320 0.000 0.000 0.207 61 K C 1.987 178.722 176.600 0.225 0.000 1.046 61 K CA 1.356 57.777 56.287 0.225 0.000 0.929 61 K CB -0.115 32.462 32.500 0.129 0.000 0.720 61 K HN 0.207 nan 8.250 nan 0.000 0.453 62 E N 0.355 120.627 120.200 0.120 0.000 2.158 62 E HA 0.017 4.367 4.350 0.000 0.000 0.191 62 E C 1.838 178.469 176.600 0.050 0.000 0.982 62 E CA 0.863 57.311 56.400 0.081 0.000 0.823 62 E CB 0.069 29.805 29.700 0.061 0.000 0.766 62 E HN 0.256 nan 8.360 nan 0.000 0.468 63 M N -0.706 118.923 119.600 0.049 0.000 2.236 63 M HA 0.021 4.501 4.480 0.000 0.000 0.266 63 M C 2.044 178.342 176.300 -0.003 0.000 1.070 63 M CA 0.781 56.095 55.300 0.023 0.000 1.137 63 M CB -0.012 32.603 32.600 0.026 0.000 1.378 63 M HN 0.071 nan 8.290 nan 0.000 0.426 64 I N 0.022 120.606 120.570 0.023 0.000 2.202 64 I HA -0.303 3.867 4.170 0.000 0.000 0.242 64 I C 2.284 178.342 176.117 -0.100 0.000 1.091 64 I CA 1.324 62.611 61.300 -0.022 0.000 1.368 64 I CB -0.283 37.756 38.000 0.064 0.000 1.058 64 I HN 0.214 nan 8.210 nan 0.000 0.410 65 K N 0.198 120.551 120.400 -0.078 0.000 2.360 65 K HA -0.119 4.201 4.320 0.000 0.000 0.201 65 K C 1.737 178.272 176.600 -0.108 0.000 1.046 65 K CA 1.071 57.276 56.287 -0.138 0.000 0.940 65 K CB 0.054 32.527 32.500 -0.045 0.000 0.748 65 K HN 0.142 nan 8.250 nan 0.000 0.465 66 S N -1.588 114.060 115.700 -0.086 0.000 2.540 66 S HA 0.167 4.637 4.470 0.000 0.000 0.218 66 S C 0.777 175.264 174.600 -0.188 0.000 0.977 66 S CA 0.433 58.574 58.200 -0.097 0.000 0.918 66 S CB 1.201 64.379 63.200 -0.036 0.000 0.806 66 S HN 0.605 nan 8.310 nan 0.000 0.496 67 G N 1.138 109.821 108.800 -0.195 0.000 2.260 67 G HA2 -0.180 3.780 3.960 0.000 0.000 0.179 67 G HA3 -0.180 3.780 3.960 0.000 0.000 0.179 67 G C 0.133 174.941 174.900 -0.154 0.000 1.002 67 G CA -0.307 44.648 45.100 -0.242 0.000 0.677 67 G HN 0.376 nan 8.290 nan 0.000 0.486 68 M N 0.957 120.487 119.600 -0.118 0.000 2.250 68 M HA 0.258 4.738 4.480 0.000 0.000 0.337 68 M C 1.168 177.358 176.300 -0.183 0.000 1.161 68 M CA 1.423 56.659 55.300 -0.106 0.000 1.088 68 M CB 0.186 32.750 32.600 -0.059 0.000 1.639 68 M HN 0.363 nan 8.290 nan 0.000 0.447 69 N N 1.513 120.075 118.700 -0.230 0.000 2.486 69 N HA 0.192 4.932 4.740 0.000 0.000 0.242 69 N C -1.187 174.135 175.510 -0.312 0.000 1.083 69 N CA -0.322 52.430 53.050 -0.496 0.000 0.844 69 N CB 0.996 39.091 38.487 -0.654 0.000 1.527 69 N HN 0.361 nan 8.380 nan 0.000 0.462 70 V N 1.094 120.932 119.914 -0.126 0.000 2.577 70 V HA 0.704 4.824 4.120 0.000 0.000 0.303 70 V C -0.995 175.107 176.094 0.013 0.000 1.042 70 V CA -1.104 61.188 62.300 -0.013 0.000 0.872 70 V CB 1.550 33.405 31.823 0.054 0.000 0.998 70 V HN 0.188 nan 8.190 nan 0.000 0.423 71 A N 5.206 128.034 122.820 0.014 0.000 2.260 71 A HA 0.680 5.000 4.320 0.000 0.000 0.312 71 A C 0.092 177.681 177.584 0.009 0.000 1.321 71 A CA -0.461 51.585 52.037 0.016 0.000 0.928 71 A CB 0.282 19.288 19.000 0.010 0.000 1.158 71 A HN 0.810 nan 8.150 nan 0.000 0.542 72 R N 3.860 124.379 120.500 0.031 0.000 2.346 72 R HA 0.517 4.857 4.340 0.000 0.000 0.311 72 R C -1.156 175.156 176.300 0.019 0.000 0.983 72 R CA -0.624 55.484 56.100 0.013 0.000 0.880 72 R CB 0.656 31.017 30.300 0.101 0.000 1.100 72 R HN 0.586 nan 8.270 nan 0.000 0.453 73 M N 3.782 123.376 119.600 -0.011 0.000 2.061 73 M HA 0.191 4.671 4.480 0.000 0.000 0.346 73 M C -0.295 175.984 176.300 -0.035 0.000 1.112 73 M CA -1.121 54.154 55.300 -0.042 0.000 1.021 73 M CB 0.433 32.999 32.600 -0.058 0.000 1.530 73 M HN 0.419 nan 8.290 nan 0.000 0.437 74 N N 2.553 121.249 118.700 -0.006 0.000 2.400 74 N HA 0.084 4.824 4.740 0.000 0.000 0.267 74 N C 0.164 175.651 175.510 -0.039 0.000 1.208 74 N CA 0.067 53.127 53.050 0.018 0.000 0.951 74 N CB 0.038 38.523 38.487 -0.003 0.000 1.227 74 N HN 0.396 nan 8.380 nan 0.000 0.488 75 F N 0.849 120.797 119.950 -0.002 0.000 2.546 75 F HA -0.111 4.416 4.527 0.000 0.000 0.298 75 F C 2.179 178.071 175.800 0.154 0.000 1.120 75 F CA 0.594 58.649 58.000 0.093 0.000 1.456 75 F CB -0.069 38.959 39.000 0.045 0.000 1.088 75 F HN 0.466 nan 8.300 nan 0.000 0.572 76 S N -2.137 113.631 115.700 0.114 0.000 2.603 76 S HA -0.021 4.449 4.470 0.000 0.000 0.229 76 S C 0.296 174.963 174.600 0.112 0.000 0.972 76 S CA 0.433 58.657 58.200 0.039 0.000 0.935 76 S CB -0.689 62.447 63.200 -0.108 0.000 0.769 76 S HN 0.460 nan 8.310 nan 0.000 0.536 77 H N -0.887 118.225 119.070 0.071 0.000 2.985 77 H HA 0.568 5.124 4.556 0.000 0.000 0.360 77 H C 0.519 175.793 175.328 -0.089 0.000 1.221 77 H CA -0.572 55.467 56.048 -0.014 0.000 1.121 77 H CB 1.728 31.468 29.762 -0.036 0.000 1.854 77 H HN 0.339 nan 8.280 nan 0.000 0.551 78 G N 0.481 109.207 108.800 -0.124 0.000 2.855 78 G HA2 -0.148 3.812 3.960 0.000 0.000 0.352 78 G HA3 -0.148 3.812 3.960 0.000 0.000 0.352 78 G C -0.024 174.734 174.900 -0.237 0.000 1.415 78 G CA -0.116 44.742 45.100 -0.404 0.000 0.871 78 G HN 0.824 nan 8.290 nan 0.000 0.543 79 T N -3.774 110.633 114.554 -0.246 0.000 2.905 79 T HA 0.678 5.028 4.350 0.000 0.000 0.283 79 T C 1.346 176.082 174.700 0.060 0.000 1.031 79 T CA 0.565 62.628 62.100 -0.062 0.000 1.002 79 T CB 1.433 70.249 68.868 -0.086 0.000 1.200 79 T HN 0.741 nan 8.240 nan 0.000 0.560 80 H N 0.188 119.172 119.070 -0.143 0.000 2.253 80 H HA -0.078 4.478 4.556 0.000 0.000 0.299 80 H C 2.081 177.373 175.328 -0.061 0.000 1.064 80 H CA 1.718 57.583 56.048 -0.305 0.000 1.264 80 H CB -0.042 29.295 29.762 -0.709 0.000 1.371 80 H HN 0.691 nan 8.280 nan 0.000 0.493 81 E N 0.376 120.636 120.200 0.100 0.000 2.236 81 E HA -0.268 4.082 4.350 0.000 0.000 0.205 81 E C 1.783 178.456 176.600 0.122 0.000 1.028 81 E CA 1.600 58.062 56.400 0.104 0.000 0.827 81 E CB -0.353 29.384 29.700 0.063 0.000 0.735 81 E HN 0.487 nan 8.360 nan 0.000 0.470 82 Y N 0.728 120.999 120.300 -0.048 0.000 2.090 82 Y HA -0.232 4.318 4.550 0.000 0.000 0.274 82 Y C 2.305 178.205 175.900 0.000 0.000 1.110 82 Y CA 2.001 60.042 58.100 -0.098 0.000 1.092 82 Y CB -0.660 37.630 38.460 -0.283 0.000 0.992 82 Y HN 0.079 nan 8.280 nan 0.000 0.479 83 H N 0.144 119.233 119.070 0.031 0.000 2.297 83 H HA -0.285 4.271 4.556 0.000 0.000 0.289 83 H C 2.325 177.702 175.328 0.081 0.000 1.105 83 H CA 1.753 57.803 56.048 0.003 0.000 1.219 83 H CB -1.280 28.586 29.762 0.173 0.000 1.351 83 H HN 0.530 nan 8.280 nan 0.000 0.481 84 A N 0.823 123.867 122.820 0.373 0.000 1.948 84 A HA -0.240 4.080 4.320 0.000 0.000 0.220 84 A C 2.428 180.076 177.584 0.106 0.000 1.177 84 A CA 1.996 54.204 52.037 0.287 0.000 0.636 84 A CB -0.494 18.698 19.000 0.321 0.000 0.815 84 A HN 0.549 nan 8.150 nan 0.000 0.449 85 E N -0.922 119.295 120.200 0.029 0.000 2.072 85 E HA -0.128 4.222 4.350 0.000 0.000 0.191 85 E C 2.081 178.631 176.600 -0.084 0.000 0.985 85 E CA 1.544 57.921 56.400 -0.038 0.000 0.801 85 E CB -0.093 29.570 29.700 -0.062 0.000 0.750 85 E HN 0.688 nan 8.360 nan 0.000 0.452 86 T N 1.675 116.130 114.554 -0.164 0.000 2.674 86 T HA -0.161 4.189 4.350 0.000 0.000 0.265 86 T C 2.024 176.700 174.700 -0.040 0.000 1.039 86 T CA 1.085 63.102 62.100 -0.139 0.000 1.150 86 T CB -0.324 68.439 68.868 -0.175 0.000 0.864 86 T HN 0.150 nan 8.240 nan 0.000 0.427 87 I N 1.299 121.872 120.570 0.005 0.000 2.145 87 I HA -0.271 3.899 4.170 0.000 0.000 0.244 87 I C 2.790 178.912 176.117 0.008 0.000 1.075 87 I CA 1.590 62.901 61.300 0.018 0.000 1.332 87 I CB -0.346 37.678 38.000 0.040 0.000 1.033 87 I HN 0.277 nan 8.210 nan 0.000 0.410 88 K N 1.290 121.697 120.400 0.011 0.000 2.097 88 K HA -0.213 4.107 4.320 0.000 0.000 0.206 88 K C 1.606 178.205 176.600 -0.000 0.000 1.049 88 K CA 2.110 58.402 56.287 0.008 0.000 0.933 88 K CB -0.217 32.291 32.500 0.013 0.000 0.717 88 K HN 0.439 nan 8.250 nan 0.000 0.442 89 N N 0.280 118.974 118.700 -0.010 0.000 2.106 89 N HA -0.142 4.598 4.740 0.000 0.000 0.188 89 N C 1.840 177.348 175.510 -0.004 0.000 1.029 89 N CA 1.358 54.401 53.050 -0.012 0.000 0.848 89 N CB -0.127 38.346 38.487 -0.022 0.000 1.007 89 N HN -0.089 nan 8.380 nan 0.000 0.423 90 V N 1.917 121.831 119.914 0.001 0.000 2.250 90 V HA -0.317 3.803 4.120 0.000 0.000 0.250 90 V C 2.138 178.246 176.094 0.023 0.000 1.060 90 V CA 1.825 64.133 62.300 0.013 0.000 1.030 90 V CB -0.569 31.261 31.823 0.012 0.000 0.643 90 V HN 0.367 nan 8.190 nan 0.000 0.445 91 R N -0.329 120.183 120.500 0.021 0.000 2.152 91 R HA -0.106 4.234 4.340 0.000 0.000 0.232 91 R C 2.163 178.480 176.300 0.029 0.000 1.117 91 R CA 1.726 57.846 56.100 0.032 0.000 0.981 91 R CB -0.723 29.592 30.300 0.025 0.000 0.870 91 R HN 0.570 nan 8.270 nan 0.000 0.451 92 T N 0.881 115.439 114.554 0.007 0.000 2.894 92 T HA 0.048 4.398 4.350 0.000 0.000 0.258 92 T C 2.092 176.769 174.700 -0.038 0.000 1.043 92 T CA 0.960 63.052 62.100 -0.012 0.000 1.141 92 T CB -0.089 68.767 68.868 -0.021 0.000 0.873 92 T HN 0.325 nan 8.240 nan 0.000 0.449 93 A N 1.834 124.636 122.820 -0.030 0.000 1.845 93 A HA -0.139 4.181 4.320 0.000 0.000 0.215 93 A C 2.557 180.129 177.584 -0.021 0.000 1.195 93 A CA 2.184 54.192 52.037 -0.048 0.000 0.616 93 A CB -1.513 17.494 19.000 0.012 0.000 0.832 93 A HN 0.414 nan 8.150 nan 0.000 0.443 94 T N 0.159 114.756 114.554 0.071 0.000 2.685 94 T HA -0.156 4.194 4.350 0.000 0.000 0.268 94 T C 1.752 176.578 174.700 0.211 0.000 1.034 94 T CA 1.753 63.937 62.100 0.140 0.000 1.149 94 T CB -0.289 68.639 68.868 0.101 0.000 0.860 94 T HN 0.538 nan 8.240 nan 0.000 0.449 95 E N 1.173 121.468 120.200 0.159 0.000 2.216 95 E HA -0.026 4.324 4.350 0.000 0.000 0.192 95 E C 2.444 179.096 176.600 0.086 0.000 0.988 95 E CA 0.854 57.381 56.400 0.212 0.000 0.834 95 E CB -0.406 29.373 29.700 0.131 0.000 0.772 95 E HN 0.626 nan 8.360 nan 0.000 0.479 96 S N 0.160 115.783 115.700 -0.128 0.000 2.571 96 S HA -0.109 4.361 4.470 0.000 0.000 0.245 96 S C 0.969 175.334 174.600 -0.391 0.000 0.976 96 S CA 0.581 58.600 58.200 -0.302 0.000 0.954 96 S CB -0.475 62.457 63.200 -0.447 0.000 0.756 96 S HN 0.110 nan 8.310 nan 0.000 0.535 97 F N 0.124 120.167 119.950 0.154 0.000 2.735 97 F HA 0.612 5.139 4.527 0.000 0.000 0.308 97 F C 1.727 177.730 175.800 0.339 0.000 1.112 97 F CA -0.557 57.552 58.000 0.182 0.000 1.235 97 F CB -0.083 38.993 39.000 0.126 0.000 1.027 97 F HN 0.263 nan 8.300 nan 0.000 0.528 98 A N -0.236 122.828 122.820 0.408 0.000 2.238 98 A HA 0.016 4.336 4.320 0.000 0.000 0.208 98 A C 2.180 179.775 177.584 0.017 0.000 1.177 98 A CA 1.099 53.210 52.037 0.123 0.000 0.804 98 A CB -0.639 18.287 19.000 -0.124 0.000 0.823 98 A HN 0.281 nan 8.150 nan 0.000 0.482 99 S N -0.876 114.877 115.700 0.089 0.000 2.522 99 S HA -0.023 4.447 4.470 0.000 0.000 0.227 99 S C 0.145 174.781 174.600 0.060 0.000 0.986 99 S CA 0.661 58.892 58.200 0.052 0.000 0.929 99 S CB -0.032 63.201 63.200 0.055 0.000 0.769 99 S HN 0.318 nan 8.310 nan 0.000 0.529 100 D N 1.604 122.067 120.400 0.104 0.000 2.389 100 D HA 0.378 5.018 4.640 0.000 0.000 0.256 100 D C -2.184 174.188 176.300 0.121 0.000 1.239 100 D CA -2.160 51.899 54.000 0.099 0.000 0.925 100 D CB 2.064 42.930 40.800 0.110 0.000 1.145 100 D HN 0.008 nan 8.370 nan 0.000 0.542 101 P HA -0.079 nan 4.420 nan 0.000 0.220 101 P C 1.555 178.927 177.300 0.119 0.000 1.144 101 P CA 0.732 63.869 63.100 0.062 0.000 0.800 101 P CB 0.563 32.272 31.700 0.015 0.000 0.772 102 I N -2.037 118.589 120.570 0.094 0.000 2.716 102 I HA -0.087 4.083 4.170 0.000 0.000 0.259 102 I C 1.313 177.477 176.117 0.078 0.000 1.172 102 I CA 0.871 62.216 61.300 0.074 0.000 1.478 102 I CB -0.155 37.865 38.000 0.034 0.000 1.104 102 I HN -0.127 nan 8.210 nan 0.000 0.439 103 L N -1.035 120.252 121.223 0.106 0.000 2.858 103 L HA 0.150 4.490 4.340 0.000 0.000 0.251 103 L C 0.175 177.087 176.870 0.070 0.000 1.149 103 L CA -0.040 54.834 54.840 0.057 0.000 0.955 103 L CB -0.528 41.537 42.059 0.010 0.000 1.289 103 L HN 0.041 nan 8.230 nan 0.000 0.542 104 Y N 2.053 122.374 120.300 0.036 0.000 2.496 104 Y HA 0.343 4.893 4.550 0.000 0.000 0.334 104 Y C 0.362 176.266 175.900 0.006 0.000 1.080 104 Y CA -0.141 57.995 58.100 0.060 0.000 1.355 104 Y CB 0.210 38.720 38.460 0.083 0.000 1.193 104 Y HN 0.026 nan 8.280 nan 0.000 0.523 105 R N 8.102 128.256 120.500 -0.578 0.000 2.360 105 R HA 0.373 4.713 4.340 0.000 0.000 0.318 105 R C -2.589 173.308 176.300 -0.672 0.000 0.950 105 R CA -2.003 53.795 56.100 -0.503 0.000 0.837 105 R CB 1.114 31.220 30.300 -0.324 0.000 1.165 105 R HN 0.499 nan 8.270 nan 0.000 0.458 106 P HA 0.078 nan 4.420 nan 0.000 0.271 106 P C -0.819 176.507 177.300 0.043 0.000 1.218 106 P CA -0.191 62.785 63.100 -0.205 0.000 0.780 106 P CB 0.970 32.640 31.700 -0.050 0.000 0.901 107 V N 2.112 122.061 119.914 0.057 0.000 2.577 107 V HA 0.571 4.691 4.120 0.000 0.000 0.303 107 V C 0.288 176.447 176.094 0.108 0.000 1.042 107 V CA -0.857 61.487 62.300 0.073 0.000 0.872 107 V CB 1.692 33.520 31.823 0.010 0.000 0.998 107 V HN 0.690 nan 8.190 nan 0.000 0.423 108 A N 4.451 127.353 122.820 0.138 0.000 2.271 108 A HA 0.869 5.189 4.320 0.000 0.000 0.288 108 A C -0.578 177.034 177.584 0.047 0.000 1.094 108 A CA -0.426 51.679 52.037 0.114 0.000 0.828 108 A CB 1.150 20.252 19.000 0.171 0.000 1.091 108 A HN 0.784 nan 8.150 nan 0.000 0.493 109 V N 0.177 120.098 119.914 0.013 0.000 2.623 109 V HA 0.681 4.801 4.120 0.000 0.000 0.304 109 V C 0.066 176.105 176.094 -0.091 0.000 1.054 109 V CA -0.056 62.225 62.300 -0.032 0.000 0.882 109 V CB 1.396 33.199 31.823 -0.034 0.000 1.002 109 V HN 1.374 nan 8.190 nan 0.000 0.424 110 A N 4.342 127.069 122.820 -0.155 0.000 2.401 110 A HA 0.915 5.235 4.320 0.000 0.000 0.310 110 A C -1.228 176.143 177.584 -0.355 0.000 1.075 110 A CA -0.628 51.210 52.037 -0.333 0.000 0.746 110 A CB 1.737 20.390 19.000 -0.578 0.000 1.277 110 A HN 0.934 nan 8.150 nan 0.000 0.425 111 L N 2.189 123.168 121.223 -0.408 0.000 2.283 111 L HA 0.353 4.694 4.340 0.000 0.000 0.281 111 L C -0.713 175.980 176.870 -0.294 0.000 1.033 111 L CA -0.473 54.182 54.840 -0.307 0.000 0.848 111 L CB 0.590 42.410 42.059 -0.399 0.000 1.226 111 L HN 0.754 nan 8.230 nan 0.000 0.429 112 D N 3.511 123.831 120.400 -0.133 0.000 2.295 112 D HA 0.107 4.747 4.640 0.000 0.000 0.248 112 D C -0.438 175.941 176.300 0.131 0.000 1.154 112 D CA -0.036 53.974 54.000 0.017 0.000 0.857 112 D CB 1.523 42.412 40.800 0.149 0.000 1.117 112 D HN 0.385 nan 8.370 nan 0.000 0.468 113 T N 2.664 117.283 114.554 0.108 0.000 2.913 113 T HA 0.073 4.423 4.350 0.000 0.000 0.287 113 T C 1.293 176.083 174.700 0.150 0.000 1.008 113 T CA -0.497 61.678 62.100 0.126 0.000 1.067 113 T CB 1.564 70.475 68.868 0.072 0.000 0.996 113 T HN 0.461 nan 8.240 nan 0.000 0.513 114 K N 1.979 122.474 120.400 0.159 0.000 2.098 114 K HA 0.186 4.506 4.320 0.000 0.000 0.203 114 K C 1.099 177.751 176.600 0.086 0.000 1.051 114 K CA 1.068 57.424 56.287 0.115 0.000 0.957 114 K CB -0.652 31.921 32.500 0.121 0.000 0.738 114 K HN 0.870 nan 8.250 nan 0.000 0.447 115 G N 1.239 110.099 108.800 0.100 0.000 2.697 115 G HA2 -0.232 3.728 3.960 0.000 0.000 0.240 115 G HA3 -0.232 3.728 3.960 0.000 0.000 0.240 115 G C -2.639 172.299 174.900 0.065 0.000 1.346 115 G CA -0.271 44.889 45.100 0.101 0.000 0.887 115 G HN 0.332 nan 8.290 nan 0.000 0.569 116 P HA 0.391 nan 4.420 nan 0.000 0.278 116 P C -0.145 177.105 177.300 -0.083 0.000 1.238 116 P CA 0.068 63.191 63.100 0.039 0.000 0.794 116 P CB 1.067 32.847 31.700 0.134 0.000 0.955 212 G N 0.966 109.530 108.800 -0.393 0.000 2.162 212 G HA2 0.063 4.023 3.960 0.000 0.000 0.260 212 G HA3 0.063 4.023 3.960 0.000 0.000 0.260 212 G C 0.377 175.132 174.900 -0.242 0.000 0.976 212 G CA 0.485 45.163 45.100 -0.705 0.000 0.655 212 G HN 0.993 nan 8.290 nan 0.000 0.533 213 A N -0.280 122.482 122.820 -0.098 0.000 2.286 213 A HA 0.904 5.224 4.320 0.000 0.000 0.286 213 A C 0.598 178.184 177.584 0.004 0.000 1.097 213 A CA 0.620 52.645 52.037 -0.020 0.000 0.821 213 A CB 1.211 20.229 19.000 0.031 0.000 1.076 213 A HN 1.984 nan 8.150 nan 0.000 0.490 214 A N 1.900 124.722 122.820 0.003 0.000 2.654 214 A HA 0.544 4.864 4.320 0.000 0.000 0.345 214 A C -0.286 177.309 177.584 0.017 0.000 1.368 214 A CA -0.405 51.632 52.037 -0.001 0.000 0.895 214 A CB -0.335 18.660 19.000 -0.009 0.000 1.143 214 A HN 0.868 nan 8.150 nan 0.000 0.490 215 V N 2.207 122.140 119.914 0.032 0.000 2.555 215 V HA 0.043 4.163 4.120 0.000 0.000 0.286 215 V C 1.057 177.179 176.094 0.047 0.000 1.044 215 V CA 0.158 62.502 62.300 0.072 0.000 1.026 215 V CB 0.976 32.909 31.823 0.183 0.000 0.981 215 V HN 0.864 nan 8.190 nan 0.000 0.480 216 D N 2.590 123.023 120.400 0.054 0.000 2.269 216 D HA 0.012 4.652 4.640 0.000 0.000 0.208 216 D C 0.799 177.131 176.300 0.053 0.000 0.963 216 D CA 0.374 54.399 54.000 0.042 0.000 0.864 216 D CB -0.015 40.808 40.800 0.038 0.000 0.936 216 D HN 0.445 nan 8.370 nan 0.000 0.505 217 L N 1.860 123.134 121.223 0.084 0.000 2.581 217 L HA 0.015 4.355 4.340 0.000 0.000 0.299 217 L C -1.686 175.233 176.870 0.082 0.000 1.261 217 L CA -0.364 54.535 54.840 0.099 0.000 0.866 217 L CB -0.544 41.610 42.059 0.157 0.000 1.113 217 L HN 0.058 nan 8.230 nan 0.000 0.514 218 P HA 0.016 nan 4.420 nan 0.000 0.268 218 P C 0.102 177.446 177.300 0.074 0.000 1.205 218 P CA -0.047 63.091 63.100 0.063 0.000 0.771 218 P CB 0.694 32.430 31.700 0.060 0.000 0.858 219 A N 2.973 125.826 122.820 0.054 0.000 1.948 219 A HA -0.102 4.218 4.320 0.000 0.000 0.220 219 A C 1.276 178.905 177.584 0.074 0.000 1.177 219 A CA 1.703 53.771 52.037 0.051 0.000 0.636 219 A CB -0.787 18.233 19.000 0.034 0.000 0.815 219 A HN 0.474 nan 8.150 nan 0.000 0.449 220 V N -1.609 118.348 119.914 0.071 0.000 3.352 220 V HA 0.661 4.781 4.120 0.000 0.000 0.299 220 V C 0.060 176.201 176.094 0.078 0.000 1.228 220 V CA 0.192 62.537 62.300 0.075 0.000 1.017 220 V CB 2.080 33.938 31.823 0.059 0.000 1.237 220 V HN 0.645 nan 8.190 nan 0.000 0.472 221 S N -0.760 114.985 115.700 0.074 0.000 2.549 221 S HA 0.399 4.869 4.470 0.000 0.000 0.280 221 S C 0.464 175.103 174.600 0.065 0.000 1.109 221 S CA -0.081 58.161 58.200 0.070 0.000 0.905 221 S CB 1.702 64.948 63.200 0.075 0.000 1.081 221 S HN 0.761 nan 8.310 nan 0.000 0.477 222 E N 1.601 121.836 120.200 0.057 0.000 2.233 222 E HA -0.238 4.112 4.350 0.000 0.000 0.199 222 E C 1.744 178.382 176.600 0.064 0.000 1.004 222 E CA 1.729 58.161 56.400 0.053 0.000 0.819 222 E CB -0.029 29.697 29.700 0.042 0.000 0.738 222 E HN 0.723 nan 8.360 nan 0.000 0.478 223 K N 0.487 120.932 120.400 0.075 0.000 1.991 223 K HA -0.156 4.164 4.320 0.000 0.000 0.207 223 K C 1.599 178.272 176.600 0.122 0.000 1.045 223 K CA 1.700 58.048 56.287 0.101 0.000 0.937 223 K CB 0.001 32.566 32.500 0.108 0.000 0.720 223 K HN -0.053 nan 8.250 nan 0.000 0.438 224 D N 1.454 121.917 120.400 0.104 0.000 2.149 224 D HA -0.218 4.422 4.640 0.000 0.000 0.194 224 D C 2.009 178.350 176.300 0.067 0.000 1.001 224 D CA 1.702 55.754 54.000 0.087 0.000 0.849 224 D CB -0.339 40.507 40.800 0.077 0.000 0.939 224 D HN 0.363 nan 8.370 nan 0.000 0.449 225 I N 0.922 121.533 120.570 0.069 0.000 2.052 225 I HA -0.361 3.809 4.170 0.000 0.000 0.235 225 I C 2.425 178.591 176.117 0.081 0.000 1.046 225 I CA 1.551 62.888 61.300 0.062 0.000 1.308 225 I CB -0.718 37.316 38.000 0.056 0.000 1.031 225 I HN 0.016 nan 8.210 nan 0.000 0.395 226 Q N 0.633 120.500 119.800 0.112 0.000 2.297 226 Q HA -0.220 4.120 4.340 0.000 0.000 0.208 226 Q C 1.636 177.782 176.000 0.243 0.000 0.981 226 Q CA 1.483 57.389 55.803 0.171 0.000 0.876 226 Q CB -0.290 28.547 28.738 0.165 0.000 0.921 226 Q HN 0.526 nan 8.270 nan 0.000 0.446 227 D N 0.861 121.366 120.400 0.175 0.000 2.077 227 D HA -0.101 4.539 4.640 0.000 0.000 0.196 227 D C 1.958 178.217 176.300 -0.068 0.000 0.986 227 D CA 0.920 54.956 54.000 0.061 0.000 0.829 227 D CB -0.290 40.510 40.800 0.000 0.000 0.983 227 D HN 0.166 nan 8.370 nan 0.000 0.453 228 L N 0.878 122.065 121.223 -0.060 0.000 1.997 228 L HA -0.250 4.090 4.340 0.000 0.000 0.216 228 L C 2.358 179.186 176.870 -0.070 0.000 1.074 228 L CA 1.513 56.300 54.840 -0.088 0.000 0.763 228 L CB -0.661 41.376 42.059 -0.036 0.000 0.890 228 L HN 0.075 nan 8.230 nan 0.000 0.434 229 K N -0.360 120.046 120.400 0.010 0.000 2.063 229 K HA -0.231 4.089 4.320 0.000 0.000 0.208 229 K C 2.097 178.715 176.600 0.029 0.000 1.048 229 K CA 1.713 58.019 56.287 0.032 0.000 0.928 229 K CB -0.496 32.054 32.500 0.083 0.000 0.713 229 K HN 0.180 nan 8.250 nan 0.000 0.442 230 F N 1.857 121.738 119.950 -0.116 0.000 2.293 230 F HA -0.003 4.524 4.527 0.000 0.000 0.300 230 F C 1.924 177.585 175.800 -0.233 0.000 1.086 230 F CA 1.137 59.022 58.000 -0.191 0.000 1.375 230 F CB -0.421 38.310 39.000 -0.447 0.000 1.045 230 F HN -0.036 nan 8.300 nan 0.000 0.516 231 G N 0.041 108.560 108.800 -0.467 0.000 2.404 231 G HA2 -0.161 3.799 3.960 0.000 0.000 0.213 231 G HA3 -0.161 3.799 3.960 0.000 0.000 0.213 231 G C 1.796 176.471 174.900 -0.376 0.000 1.189 231 G CA 0.870 45.648 45.100 -0.537 0.000 0.796 231 G HN 0.272 nan 8.290 nan 0.000 0.532 232 V N 1.055 120.828 119.914 -0.234 0.000 2.317 232 V HA -0.204 3.916 4.120 0.000 0.000 0.251 232 V C 2.807 178.807 176.094 -0.157 0.000 1.065 232 V CA 2.235 64.443 62.300 -0.152 0.000 1.049 232 V CB -0.301 31.469 31.823 -0.088 0.000 0.651 232 V HN 0.374 nan 8.190 nan 0.000 0.450 233 E N -0.519 119.572 120.200 -0.181 0.000 2.333 233 E HA -0.173 4.177 4.350 0.000 0.000 0.198 233 E C 1.995 178.479 176.600 -0.194 0.000 1.007 233 E CA 0.747 57.060 56.400 -0.145 0.000 0.845 233 E CB -0.106 29.545 29.700 -0.082 0.000 0.766 233 E HN 0.641 nan 8.360 nan 0.000 0.507 234 Q N 0.137 119.746 119.800 -0.318 0.000 2.282 234 Q HA 0.020 4.360 4.340 0.000 0.000 0.206 234 Q C -0.243 175.643 176.000 -0.191 0.000 0.878 234 Q CA -0.033 55.590 55.803 -0.301 0.000 0.944 234 Q CB 0.459 28.893 28.738 -0.508 0.000 1.100 234 Q HN 0.070 nan 8.270 nan 0.000 0.509 235 D N 0.634 120.941 120.400 -0.154 0.000 2.746 235 D HA -0.132 4.508 4.640 0.000 0.000 0.236 235 D C -0.354 175.886 176.300 -0.102 0.000 1.129 235 D CA 0.468 54.408 54.000 -0.100 0.000 0.691 235 D CB -1.244 39.517 40.800 -0.066 0.000 1.077 235 D HN 0.211 nan 8.370 nan 0.000 0.432 236 V N -1.726 118.101 119.914 -0.145 0.000 2.521 236 V HA 0.228 4.348 4.120 0.000 0.000 0.286 236 V C 1.369 177.409 176.094 -0.089 0.000 1.034 236 V CA -0.080 62.137 62.300 -0.139 0.000 1.045 236 V CB 1.296 32.994 31.823 -0.207 0.000 0.974 236 V HN -0.051 nan 8.190 nan 0.000 0.480 237 D N 4.409 124.777 120.400 -0.054 0.000 2.265 237 D HA 0.030 4.670 4.640 0.000 0.000 0.208 237 D C 0.628 176.923 176.300 -0.010 0.000 0.977 237 D CA 2.198 56.192 54.000 -0.009 0.000 0.871 237 D CB -0.205 40.612 40.800 0.029 0.000 0.925 237 D HN 0.891 nan 8.370 nan 0.000 0.485 238 M N -3.878 115.687 119.600 -0.060 0.000 3.118 238 M HA 0.379 4.859 4.480 0.000 0.000 0.276 238 M C -1.945 174.267 176.300 -0.146 0.000 1.099 238 M CA -1.010 54.264 55.300 -0.043 0.000 0.802 238 M CB 1.986 34.608 32.600 0.037 0.000 1.618 238 M HN -0.363 nan 8.290 nan 0.000 0.535 239 V N 1.390 121.252 119.914 -0.088 0.000 2.841 239 V HA 0.694 4.814 4.120 0.000 0.000 0.310 239 V C -1.663 174.452 176.094 0.036 0.000 1.090 239 V CA -0.470 61.735 62.300 -0.158 0.000 0.930 239 V CB 2.476 34.249 31.823 -0.084 0.000 1.014 239 V HN 0.680 nan 8.190 nan 0.000 0.425 240 F N 3.306 123.257 119.950 0.002 0.000 2.334 240 F HA 0.630 5.157 4.527 0.000 0.000 0.367 240 F C 0.788 176.603 175.800 0.026 0.000 1.115 240 F CA -1.563 56.446 58.000 0.015 0.000 1.116 240 F CB 0.782 39.795 39.000 0.023 0.000 1.230 240 F HN 0.506 nan 8.300 nan 0.000 0.484 241 A N 2.922 125.863 122.820 0.203 0.000 2.473 241 A HA 0.413 4.733 4.320 0.000 0.000 0.282 241 A C 0.541 178.211 177.584 0.144 0.000 1.163 241 A CA -0.212 51.903 52.037 0.130 0.000 0.827 241 A CB -0.569 18.483 19.000 0.087 0.000 1.098 241 A HN 0.647 nan 8.150 nan 0.000 0.515 242 S N 1.901 117.695 115.700 0.156 0.000 2.585 242 S HA 0.421 4.891 4.470 0.000 0.000 0.273 242 S C 0.005 174.757 174.600 0.253 0.000 1.339 242 S CA -0.202 58.109 58.200 0.185 0.000 1.028 242 S CB -0.007 63.292 63.200 0.165 0.000 0.906 242 S HN 1.102 nan 8.310 nan 0.000 0.528 243 F N 1.588 121.566 119.950 0.046 0.000 2.336 243 F HA -0.158 4.369 4.527 0.000 0.000 0.260 243 F C -0.938 174.882 175.800 0.034 0.000 1.047 243 F CA -0.163 57.859 58.000 0.038 0.000 0.990 243 F CB -0.959 38.063 39.000 0.037 0.000 1.237 243 F HN 0.347 nan 8.300 nan 0.000 0.802 244 I N 5.967 126.492 120.570 -0.075 0.000 2.404 244 I HA 0.353 4.523 4.170 0.000 0.000 0.293 244 I C 0.862 176.852 176.117 -0.211 0.000 0.992 244 I CA -0.517 60.708 61.300 -0.127 0.000 1.149 244 I CB 1.786 39.764 38.000 -0.038 0.000 1.315 244 I HN 0.487 nan 8.210 nan 0.000 0.446 245 R N 3.486 123.851 120.500 -0.224 0.000 2.492 245 R HA 0.210 4.550 4.340 0.000 0.000 0.219 245 R C -0.249 175.980 176.300 -0.120 0.000 0.886 245 R CA 0.106 56.087 56.100 -0.197 0.000 1.003 245 R CB 0.815 30.955 30.300 -0.266 0.000 1.345 245 R HN 0.581 nan 8.270 nan 0.000 0.631 246 K N -1.132 119.195 120.400 -0.122 0.000 2.509 246 K HA 0.630 4.950 4.320 0.000 0.000 0.266 246 K C 0.089 176.604 176.600 -0.142 0.000 0.987 246 K CA -0.338 55.887 56.287 -0.104 0.000 0.868 246 K CB 1.667 34.119 32.500 -0.080 0.000 1.421 246 K HN -0.120 nan 8.250 nan 0.000 0.444 247 A N 1.053 123.772 122.820 -0.168 0.000 1.940 247 A HA -0.170 4.150 4.320 0.000 0.000 0.219 247 A C 2.264 179.590 177.584 -0.430 0.000 1.176 247 A CA 2.383 54.227 52.037 -0.321 0.000 0.631 247 A CB -1.156 17.668 19.000 -0.295 0.000 0.814 247 A HN 0.866 nan 8.150 nan 0.000 0.446 248 A N 0.713 123.427 122.820 -0.176 0.000 1.927 248 A HA -0.287 4.033 4.320 0.000 0.000 0.220 248 A C 1.715 179.270 177.584 -0.049 0.000 1.185 248 A CA 2.024 54.042 52.037 -0.032 0.000 0.639 248 A CB -0.719 18.292 19.000 0.018 0.000 0.820 248 A HN 0.618 nan 8.150 nan 0.000 0.451 249 D N 0.032 120.381 120.400 -0.085 0.000 2.104 249 D HA -0.130 4.510 4.640 0.000 0.000 0.194 249 D C 2.045 178.314 176.300 -0.052 0.000 0.994 249 D CA 1.652 55.620 54.000 -0.054 0.000 0.830 249 D CB -0.812 39.949 40.800 -0.065 0.000 0.959 249 D HN 0.300 nan 8.370 nan 0.000 0.452 250 V N 1.311 121.148 119.914 -0.129 0.000 2.343 250 V HA -0.263 3.857 4.120 0.000 0.000 0.247 250 V C 2.207 178.285 176.094 -0.028 0.000 1.051 250 V CA 1.744 63.978 62.300 -0.111 0.000 1.036 250 V CB -0.905 30.808 31.823 -0.182 0.000 0.654 250 V HN 0.288 nan 8.190 nan 0.000 0.451 251 H N 0.078 119.145 119.070 -0.005 0.000 2.290 251 H HA -0.184 4.372 4.556 0.000 0.000 0.298 251 H C 2.484 177.814 175.328 0.003 0.000 1.087 251 H CA 1.748 57.795 56.048 -0.002 0.000 1.291 251 H CB 0.016 29.774 29.762 -0.006 0.000 1.369 251 H HN 0.488 nan 8.280 nan 0.000 0.492 252 E N 0.367 120.646 120.200 0.132 0.000 2.118 252 E HA -0.166 4.184 4.350 0.000 0.000 0.195 252 E C 2.371 179.007 176.600 0.059 0.000 0.992 252 E CA 1.314 57.761 56.400 0.077 0.000 0.804 252 E CB 0.041 29.775 29.700 0.057 0.000 0.741 252 E HN 0.266 nan 8.360 nan 0.000 0.458 253 V N 0.862 120.808 119.914 0.053 0.000 2.223 253 V HA -0.281 3.839 4.120 0.000 0.000 0.244 253 V C 2.357 178.475 176.094 0.040 0.000 1.045 253 V CA 2.058 64.382 62.300 0.041 0.000 1.000 253 V CB -0.612 31.231 31.823 0.034 0.000 0.635 253 V HN 0.138 nan 8.190 nan 0.000 0.445 254 R N 0.096 120.628 120.500 0.053 0.000 2.133 254 R HA -0.252 4.088 4.340 0.000 0.000 0.247 254 R C 2.371 178.693 176.300 0.037 0.000 1.151 254 R CA 2.027 58.157 56.100 0.050 0.000 0.971 254 R CB -0.333 30.013 30.300 0.076 0.000 0.866 254 R HN 0.466 nan 8.270 nan 0.000 0.447 255 K N -0.429 119.996 120.400 0.043 0.000 2.057 255 K HA -0.150 4.170 4.320 0.000 0.000 0.207 255 K C 1.768 178.382 176.600 0.023 0.000 1.049 255 K CA 1.507 57.811 56.287 0.029 0.000 0.931 255 K CB -0.100 32.419 32.500 0.032 0.000 0.714 255 K HN 0.041 nan 8.250 nan 0.000 0.440 256 I N 0.817 121.402 120.570 0.025 0.000 2.076 256 I HA -0.282 3.888 4.170 0.000 0.000 0.237 256 I C 1.980 178.104 176.117 0.012 0.000 1.059 256 I CA 1.345 62.657 61.300 0.020 0.000 1.317 256 I CB -0.417 37.596 38.000 0.022 0.000 1.037 256 I HN 0.098 nan 8.210 nan 0.000 0.398 257 L N -0.179 121.047 121.223 0.006 0.000 2.043 257 L HA -0.151 4.189 4.340 0.000 0.000 0.212 257 L C 1.752 178.622 176.870 0.000 0.000 1.075 257 L CA 1.587 56.424 54.840 -0.004 0.000 0.752 257 L CB -1.207 40.848 42.059 -0.007 0.000 0.891 257 L HN 0.603 nan 8.230 nan 0.000 0.432 258 G N -0.964 107.840 108.800 0.007 0.000 2.611 258 G HA2 -0.405 3.555 3.960 0.000 0.000 0.301 258 G HA3 -0.405 3.555 3.960 0.000 0.000 0.301 258 G C 0.886 175.789 174.900 0.006 0.000 1.233 258 G CA 0.542 45.646 45.100 0.008 0.000 0.993 258 G HN 0.274 nan 8.290 nan 0.000 0.553 259 E N 0.050 120.252 120.200 0.004 0.000 2.158 259 E HA -0.011 4.339 4.350 0.000 0.000 0.191 259 E C 2.615 179.216 176.600 0.001 0.000 0.982 259 E CA 0.753 57.155 56.400 0.003 0.000 0.823 259 E CB -0.137 29.565 29.700 0.003 0.000 0.766 259 E HN 0.424 nan 8.360 nan 0.000 0.468 260 K N 0.035 120.433 120.400 -0.002 0.000 2.057 260 K HA -0.063 4.257 4.320 0.000 0.000 0.206 260 K C 1.060 177.654 176.600 -0.011 0.000 1.050 260 K CA 0.975 57.258 56.287 -0.007 0.000 0.935 260 K CB -0.105 32.390 32.500 -0.009 0.000 0.715 260 K HN -0.009 nan 8.250 nan 0.000 0.439 261 G N 1.788 110.581 108.800 -0.012 0.000 3.102 261 G HA2 0.182 4.142 3.960 0.000 0.000 0.345 261 G HA3 0.182 4.142 3.960 0.000 0.000 0.345 261 G C 0.369 175.268 174.900 -0.002 0.000 1.200 261 G CA -0.468 44.623 45.100 -0.015 0.000 1.163 261 G HN 0.225 nan 8.290 nan 0.000 0.465 262 K N -0.114 120.289 120.400 0.005 0.000 2.391 262 K HA 0.101 4.421 4.320 0.000 0.000 0.197 262 K C 0.638 177.253 176.600 0.024 0.000 1.087 262 K CA -0.122 56.174 56.287 0.015 0.000 1.012 262 K CB 0.476 32.984 32.500 0.015 0.000 0.925 262 K HN 0.218 nan 8.250 nan 0.000 0.547 263 N N 1.327 120.041 118.700 0.023 0.000 2.268 263 N HA 0.172 4.912 4.740 0.000 0.000 0.204 263 N C -0.342 175.191 175.510 0.038 0.000 1.124 263 N CA -0.034 53.038 53.050 0.037 0.000 0.838 263 N CB 0.302 38.813 38.487 0.040 0.000 0.994 263 N HN 0.148 nan 8.380 nan 0.000 0.489 264 I N 1.617 122.200 120.570 0.022 0.000 2.452 264 I HA 0.016 4.186 4.170 0.000 0.000 0.287 264 I C 0.296 176.433 176.117 0.033 0.000 1.079 264 I CA -0.235 61.073 61.300 0.013 0.000 1.387 264 I CB 0.486 38.478 38.000 -0.014 0.000 1.404 264 I HN -0.087 nan 8.210 nan 0.000 0.522 265 K N 7.713 128.143 120.400 0.050 0.000 2.322 265 K HA 0.432 4.752 4.320 0.000 0.000 0.283 265 K C -0.295 176.347 176.600 0.069 0.000 1.042 265 K CA -0.324 56.005 56.287 0.070 0.000 0.958 265 K CB 1.512 34.067 32.500 0.093 0.000 0.984 265 K HN 0.519 nan 8.250 nan 0.000 0.473 266 I N 4.718 125.329 120.570 0.068 0.000 2.312 266 I HA 0.208 4.378 4.170 0.000 0.000 0.290 266 I C -0.119 176.049 176.117 0.085 0.000 1.008 266 I CA -0.896 60.447 61.300 0.073 0.000 1.226 266 I CB 0.675 38.704 38.000 0.048 0.000 1.371 266 I HN 0.295 nan 8.210 nan 0.000 0.468 267 I N 5.524 126.183 120.570 0.150 0.000 2.328 267 I HA 0.156 4.326 4.170 0.000 0.000 0.287 267 I C 0.528 176.703 176.117 0.097 0.000 1.012 267 I CA 0.274 61.643 61.300 0.116 0.000 1.195 267 I CB 1.414 39.478 38.000 0.108 0.000 1.350 267 I HN 0.444 nan 8.210 nan 0.000 0.464 268 S N 5.594 121.319 115.700 0.041 0.000 2.564 268 S HA 0.327 4.797 4.470 0.000 0.000 0.278 268 S C 0.034 174.661 174.600 0.044 0.000 1.333 268 S CA -0.442 57.783 58.200 0.042 0.000 1.048 268 S CB 0.397 63.604 63.200 0.012 0.000 0.900 268 S HN 0.369 nan 8.310 nan 0.000 0.505 269 K N 2.528 122.968 120.400 0.066 0.000 2.339 269 K HA 0.356 4.676 4.320 0.000 0.000 0.264 269 K C -1.145 175.500 176.600 0.074 0.000 0.986 269 K CA -0.520 55.804 56.287 0.063 0.000 0.866 269 K CB 0.985 33.539 32.500 0.089 0.000 1.103 269 K HN 0.356 nan 8.250 nan 0.000 0.441 270 I N 3.506 124.110 120.570 0.056 0.000 2.293 270 I HA 0.009 4.179 4.170 0.000 0.000 0.299 270 I C 0.833 176.979 176.117 0.049 0.000 1.153 270 I CA 0.541 61.870 61.300 0.049 0.000 1.302 270 I CB 0.291 38.309 38.000 0.031 0.000 1.460 270 I HN 0.616 nan 8.210 nan 0.000 0.552 271 E N 4.174 124.443 120.200 0.116 0.000 2.481 271 E HA 0.106 4.456 4.350 0.000 0.000 0.198 271 E C 0.174 176.874 176.600 0.168 0.000 1.027 271 E CA -0.033 56.465 56.400 0.165 0.000 0.900 271 E CB 0.245 30.129 29.700 0.307 0.000 0.993 271 E HN 0.847 nan 8.360 nan 0.000 0.482 272 N N -2.510 116.254 118.700 0.106 0.000 3.364 272 N HA 0.096 4.836 4.740 0.000 0.000 0.294 272 N C 0.313 175.831 175.510 0.014 0.000 1.562 272 N CA -0.643 52.464 53.050 0.095 0.000 0.862 272 N CB 0.689 39.314 38.487 0.230 0.000 1.691 272 N HN -0.225 nan 8.380 nan 0.000 0.572 273 H N -0.538 118.544 119.070 0.020 0.000 2.352 273 H HA -0.045 4.511 4.556 0.000 0.000 0.299 273 H C 1.370 176.688 175.328 -0.017 0.000 1.097 273 H CA 2.235 58.281 56.048 -0.003 0.000 1.311 273 H CB 0.200 29.965 29.762 0.006 0.000 1.377 273 H HN 0.546 nan 8.280 nan 0.000 0.504 274 E N -0.549 119.726 120.200 0.125 0.000 1.998 274 E HA -0.164 4.186 4.350 0.000 0.000 0.196 274 E C 2.598 179.209 176.600 0.018 0.000 1.003 274 E CA 0.777 57.199 56.400 0.037 0.000 0.829 274 E CB -0.431 29.246 29.700 -0.039 0.000 0.777 274 E HN 0.567 nan 8.360 nan 0.000 0.460 275 G N 0.722 109.510 108.800 -0.021 0.000 2.661 275 G HA2 -0.324 3.636 3.960 0.000 0.000 0.224 275 G HA3 -0.324 3.636 3.960 0.000 0.000 0.224 275 G C 1.614 176.573 174.900 0.098 0.000 1.114 275 G CA 1.444 46.552 45.100 0.013 0.000 0.751 275 G HN 0.203 nan 8.290 nan 0.000 0.609 276 V N 1.134 121.071 119.914 0.038 0.000 2.302 276 V HA -0.102 4.018 4.120 0.000 0.000 0.243 276 V C 2.801 178.927 176.094 0.054 0.000 1.036 276 V CA 2.097 64.396 62.300 -0.001 0.000 1.020 276 V CB -0.438 31.335 31.823 -0.084 0.000 0.657 276 V HN 0.580 nan 8.190 nan 0.000 0.453 277 R N 1.182 121.712 120.500 0.050 0.000 2.152 277 R HA -0.102 4.238 4.340 0.000 0.000 0.232 277 R C 1.464 177.803 176.300 0.064 0.000 1.117 277 R CA 1.344 57.477 56.100 0.055 0.000 0.981 277 R CB -0.137 30.198 30.300 0.058 0.000 0.870 277 R HN 0.436 nan 8.270 nan 0.000 0.451 278 R N -0.055 120.486 120.500 0.068 0.000 2.831 278 R HA 0.096 4.436 4.340 0.000 0.000 0.337 278 R C 0.471 176.816 176.300 0.074 0.000 1.200 278 R CA -0.369 55.758 56.100 0.044 0.000 1.088 278 R CB -0.005 30.296 30.300 0.001 0.000 1.397 278 R HN 0.135 nan 8.270 nan 0.000 0.581 279 F N 2.424 122.348 119.950 -0.042 0.000 2.102 279 F HA -0.167 4.361 4.527 0.000 0.000 0.298 279 F C 1.499 177.275 175.800 -0.040 0.000 1.105 279 F CA 1.688 59.661 58.000 -0.045 0.000 1.239 279 F CB 0.126 39.100 39.000 -0.043 0.000 0.991 279 F HN 0.016 nan 8.300 nan 0.000 0.474 280 D N 0.462 120.833 120.400 -0.049 0.000 2.127 280 D HA -0.295 4.345 4.640 0.000 0.000 0.190 280 D C 2.175 178.355 176.300 -0.201 0.000 1.000 280 D CA 2.077 55.993 54.000 -0.139 0.000 0.839 280 D CB -0.862 39.922 40.800 -0.027 0.000 0.955 280 D HN 0.667 nan 8.370 nan 0.000 0.446 281 E N 0.480 120.599 120.200 -0.134 0.000 2.204 281 E HA -0.136 4.215 4.350 0.000 0.000 0.194 281 E C 2.226 178.718 176.600 -0.180 0.000 0.989 281 E CA 0.660 56.985 56.400 -0.125 0.000 0.824 281 E CB -0.349 29.303 29.700 -0.080 0.000 0.756 281 E HN 0.317 nan 8.360 nan 0.000 0.477 282 I N 0.954 121.382 120.570 -0.236 0.000 2.353 282 I HA -0.175 3.995 4.170 0.000 0.000 0.248 282 I C 2.566 178.484 176.117 -0.330 0.000 1.119 282 I CA 0.533 61.680 61.300 -0.255 0.000 1.417 282 I CB -0.107 37.778 38.000 -0.191 0.000 1.078 282 I HN 0.207 nan 8.210 nan 0.000 0.421 283 L N 0.576 121.482 121.223 -0.528 0.000 2.093 283 L HA -0.214 4.126 4.340 0.000 0.000 0.208 283 L C 2.554 179.276 176.870 -0.246 0.000 1.085 283 L CA 1.525 56.069 54.840 -0.494 0.000 0.755 283 L CB -0.275 41.387 42.059 -0.660 0.000 0.904 283 L HN 0.314 nan 8.230 nan 0.000 0.435 284 E N -0.172 119.904 120.200 -0.208 0.000 2.038 284 E HA -0.259 4.091 4.350 0.000 0.000 0.195 284 E C 1.851 178.411 176.600 -0.067 0.000 1.000 284 E CA 1.522 57.856 56.400 -0.110 0.000 0.803 284 E CB -0.013 29.634 29.700 -0.089 0.000 0.750 284 E HN 0.563 nan 8.360 nan 0.000 0.448 285 A N 0.365 123.130 122.820 -0.092 0.000 2.218 285 A HA 0.089 4.409 4.320 0.000 0.000 0.209 285 A C 0.859 178.414 177.584 -0.049 0.000 1.168 285 A CA -0.004 52.001 52.037 -0.052 0.000 0.804 285 A CB 0.318 19.221 19.000 -0.163 0.000 0.834 285 A HN 0.035 nan 8.150 nan 0.000 0.482 286 S N 0.421 116.075 115.700 -0.076 0.000 2.585 286 S HA 0.257 4.727 4.470 0.000 0.000 0.277 286 S C 0.112 174.703 174.600 -0.015 0.000 1.241 286 S CA -0.535 57.636 58.200 -0.049 0.000 1.041 286 S CB 1.257 64.411 63.200 -0.077 0.000 0.987 286 S HN 0.351 nan 8.310 nan 0.000 0.512 287 D N 1.049 121.457 120.400 0.013 0.000 2.249 287 D HA 0.212 4.852 4.640 0.000 0.000 0.205 287 D C 0.868 177.180 176.300 0.020 0.000 0.962 287 D CA 0.660 54.684 54.000 0.039 0.000 0.860 287 D CB 0.342 41.178 40.800 0.060 0.000 0.955 287 D HN 0.683 nan 8.370 nan 0.000 0.505 288 G N -0.458 108.338 108.800 -0.007 0.000 2.608 288 G HA2 0.525 4.485 3.960 0.000 0.000 0.291 288 G HA3 0.525 4.485 3.960 0.000 0.000 0.291 288 G C -1.667 173.212 174.900 -0.036 0.000 1.425 288 G CA -0.478 44.594 45.100 -0.045 0.000 0.787 288 G HN -0.079 nan 8.290 nan 0.000 0.484 289 I N 0.526 121.067 120.570 -0.048 0.000 2.722 289 I HA 0.492 4.662 4.170 0.000 0.000 0.295 289 I C -0.651 175.420 176.117 -0.076 0.000 1.161 289 I CA -0.635 60.658 61.300 -0.011 0.000 1.032 289 I CB 2.169 40.236 38.000 0.112 0.000 1.244 289 I HN 0.665 nan 8.210 nan 0.000 0.421 290 M N 6.107 125.652 119.600 -0.093 0.000 2.243 290 M HA 0.452 4.932 4.480 0.000 0.000 0.324 290 M C -1.302 174.947 176.300 -0.085 0.000 1.031 290 M CA -0.652 54.551 55.300 -0.161 0.000 0.949 290 M CB 1.631 34.060 32.600 -0.285 0.000 1.615 290 M HN 0.278 nan 8.290 nan 0.000 0.430 291 V N 5.312 125.173 119.914 -0.088 0.000 2.223 291 V HA 0.245 4.365 4.120 0.000 0.000 0.249 291 V C 0.752 176.812 176.094 -0.057 0.000 1.233 291 V CA -0.402 61.853 62.300 -0.075 0.000 1.131 291 V CB -0.500 31.274 31.823 -0.081 0.000 1.298 291 V HN 0.882 nan 8.190 nan 0.000 0.498 292 A N 4.988 127.786 122.820 -0.037 0.000 2.899 292 A HA 0.245 4.565 4.320 0.000 0.000 0.287 292 A C 1.503 179.079 177.584 -0.012 0.000 1.715 292 A CA -0.324 51.704 52.037 -0.015 0.000 1.393 292 A CB -0.400 18.610 19.000 0.016 0.000 1.070 292 A HN 0.861 nan 8.150 nan 0.000 0.587 293 R N 1.668 122.157 120.500 -0.018 0.000 2.241 293 R HA -0.073 4.267 4.340 0.000 0.000 0.224 293 R C 1.980 178.278 176.300 -0.004 0.000 1.101 293 R CA 1.183 57.274 56.100 -0.015 0.000 0.995 293 R CB -0.245 30.049 30.300 -0.011 0.000 0.870 293 R HN 0.640 nan 8.270 nan 0.000 0.463 294 G N 1.530 110.332 108.800 0.003 0.000 2.733 294 G HA2 -0.239 3.721 3.960 0.000 0.000 0.213 294 G HA3 -0.239 3.721 3.960 0.000 0.000 0.213 294 G C 0.758 175.663 174.900 0.007 0.000 1.351 294 G CA 0.787 45.892 45.100 0.008 0.000 0.853 294 G HN 0.137 nan 8.290 nan 0.000 0.590 295 D N 0.189 120.595 120.400 0.011 0.000 2.203 295 D HA -0.140 4.500 4.640 0.000 0.000 0.199 295 D C 2.345 178.658 176.300 0.022 0.000 0.997 295 D CA 0.863 54.870 54.000 0.012 0.000 0.863 295 D CB -0.249 40.558 40.800 0.011 0.000 0.928 295 D HN 0.191 nan 8.370 nan 0.000 0.458 296 L N 0.810 122.042 121.223 0.015 0.000 2.027 296 L HA 0.022 4.362 4.340 0.000 0.000 0.206 296 L C 2.248 179.104 176.870 -0.023 0.000 1.074 296 L CA 2.016 56.852 54.840 -0.006 0.000 0.745 296 L CB -0.818 41.222 42.059 -0.030 0.000 0.898 296 L HN 0.038 nan 8.230 nan 0.000 0.433 297 G N -0.442 108.349 108.800 -0.015 0.000 2.527 297 G HA2 -0.174 3.786 3.960 0.000 0.000 0.219 297 G HA3 -0.174 3.786 3.960 0.000 0.000 0.219 297 G C 1.280 176.177 174.900 -0.004 0.000 1.117 297 G CA 0.913 46.006 45.100 -0.012 0.000 0.759 297 G HN 0.347 nan 8.290 nan 0.000 0.556 298 I N 0.533 121.104 120.570 0.002 0.000 2.404 298 I HA 0.077 4.247 4.170 0.000 0.000 0.231 298 I C 2.363 178.494 176.117 0.023 0.000 1.064 298 I CA 0.451 61.759 61.300 0.012 0.000 1.383 298 I CB -1.397 36.611 38.000 0.013 0.000 1.171 298 I HN 0.131 nan 8.210 nan 0.000 0.422 299 E N 0.508 120.731 120.200 0.037 0.000 2.219 299 E HA -0.166 4.184 4.350 0.000 0.000 0.198 299 E C 0.537 177.168 176.600 0.052 0.000 0.998 299 E CA 0.908 57.356 56.400 0.079 0.000 0.818 299 E CB -0.097 29.677 29.700 0.123 0.000 0.741 299 E HN 0.569 nan 8.360 nan 0.000 0.477 300 I N -3.643 116.899 120.570 -0.046 0.000 2.740 300 I HA 0.448 4.618 4.170 0.000 0.000 0.303 300 I C -2.672 173.414 176.117 -0.052 0.000 1.044 300 I CA -3.180 58.049 61.300 -0.118 0.000 1.064 300 I CB 2.048 39.877 38.000 -0.284 0.000 1.249 300 I HN -0.331 nan 8.210 nan 0.000 0.433 301 P HA 0.074 nan 4.420 nan 0.000 0.261 301 P C 0.725 178.013 177.300 -0.021 0.000 1.203 301 P CA 0.115 63.207 63.100 -0.014 0.000 0.767 301 P CB 1.020 32.719 31.700 -0.001 0.000 0.785 302 A N 4.935 127.756 122.820 0.001 0.000 2.038 302 A HA -0.291 4.029 4.320 0.000 0.000 0.224 302 A C 1.636 179.249 177.584 0.049 0.000 1.190 302 A CA 2.199 54.247 52.037 0.018 0.000 0.668 302 A CB -1.017 17.999 19.000 0.027 0.000 0.820 302 A HN 0.654 nan 8.150 nan 0.000 0.474 303 E N -0.322 119.914 120.200 0.060 0.000 2.482 303 E HA -0.024 4.326 4.350 0.000 0.000 0.196 303 E C 1.368 178.018 176.600 0.084 0.000 1.047 303 E CA 1.018 57.501 56.400 0.137 0.000 0.869 303 E CB -0.037 29.729 29.700 0.111 0.000 0.836 303 E HN 0.730 nan 8.360 nan 0.000 0.520 304 K N 0.427 120.770 120.400 -0.096 0.000 2.360 304 K HA 0.128 4.448 4.320 0.000 0.000 0.196 304 K C 1.720 178.060 176.600 -0.433 0.000 1.049 304 K CA 0.158 56.243 56.287 -0.337 0.000 1.049 304 K CB 0.464 32.822 32.500 -0.237 0.000 0.881 304 K HN -0.072 nan 8.250 nan 0.000 0.542 305 V N 2.681 122.482 119.914 -0.189 0.000 2.250 305 V HA -0.352 3.768 4.120 0.000 0.000 0.253 305 V C 2.295 178.312 176.094 -0.129 0.000 1.065 305 V CA 2.465 64.694 62.300 -0.118 0.000 1.039 305 V CB -0.926 30.890 31.823 -0.013 0.000 0.647 305 V HN 0.373 nan 8.190 nan 0.000 0.446 306 F N 0.148 120.071 119.950 -0.045 0.000 2.161 306 F HA -0.146 4.381 4.527 0.000 0.000 0.300 306 F C 2.080 177.848 175.800 -0.053 0.000 1.089 306 F CA 1.492 59.466 58.000 -0.043 0.000 1.282 306 F CB -1.279 37.704 39.000 -0.028 0.000 1.010 306 F HN 0.075 nan 8.300 nan 0.000 0.485 307 L N 0.787 121.394 121.223 -1.026 0.000 2.013 307 L HA -0.262 4.078 4.340 0.000 0.000 0.212 307 L C 3.006 179.692 176.870 -0.307 0.000 1.073 307 L CA 1.392 55.864 54.840 -0.614 0.000 0.753 307 L CB -1.346 40.335 42.059 -0.630 0.000 0.890 307 L HN 0.430 nan 8.230 nan 0.000 0.432 308 A N 0.157 122.800 122.820 -0.295 0.000 1.824 308 A HA -0.312 4.008 4.320 0.000 0.000 0.215 308 A C 2.228 179.683 177.584 -0.215 0.000 1.209 308 A CA 1.875 53.764 52.037 -0.246 0.000 0.614 308 A CB -1.015 17.848 19.000 -0.228 0.000 0.852 308 A HN 0.523 nan 8.150 nan 0.000 0.447 309 Q N -0.335 119.372 119.800 -0.156 0.000 2.103 309 Q HA -0.320 4.020 4.340 0.000 0.000 0.213 309 Q C 1.956 177.903 176.000 -0.089 0.000 1.008 309 Q CA 2.562 58.300 55.803 -0.108 0.000 0.879 309 Q CB -0.331 28.382 28.738 -0.043 0.000 0.946 309 Q HN 0.589 nan 8.270 nan 0.000 0.413 310 K N 0.165 120.536 120.400 -0.048 0.000 1.987 310 K HA -0.205 4.115 4.320 0.000 0.000 0.216 310 K C 2.262 178.823 176.600 -0.064 0.000 1.051 310 K CA 1.724 57.998 56.287 -0.022 0.000 0.942 310 K CB -0.609 31.911 32.500 0.033 0.000 0.722 310 K HN 0.467 nan 8.250 nan 0.000 0.444 311 M N 1.607 121.145 119.600 -0.102 0.000 2.082 311 M HA -0.192 4.288 4.480 0.000 0.000 0.258 311 M C 2.042 178.241 176.300 -0.169 0.000 1.069 311 M CA 1.688 56.916 55.300 -0.121 0.000 1.102 311 M CB -0.528 31.985 32.600 -0.147 0.000 1.336 311 M HN 0.130 nan 8.290 nan 0.000 0.404 312 I N 0.430 120.820 120.570 -0.301 0.000 2.194 312 I HA -0.357 3.813 4.170 0.000 0.000 0.246 312 I C 2.428 178.472 176.117 -0.121 0.000 1.093 312 I CA 1.484 62.515 61.300 -0.448 0.000 1.355 312 I CB -0.620 37.053 38.000 -0.545 0.000 1.046 312 I HN 0.357 nan 8.210 nan 0.000 0.413 313 I N 0.574 121.096 120.570 -0.081 0.000 2.353 313 I HA -0.132 4.038 4.170 0.000 0.000 0.248 313 I C 2.723 178.841 176.117 0.002 0.000 1.119 313 I CA 1.325 62.612 61.300 -0.020 0.000 1.417 313 I CB -1.005 36.979 38.000 -0.026 0.000 1.078 313 I HN 0.234 nan 8.210 nan 0.000 0.421 314 G N 0.937 109.730 108.800 -0.011 0.000 2.421 314 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 314 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 314 G C 1.820 176.737 174.900 0.028 0.000 1.171 314 G CA 0.565 45.664 45.100 -0.002 0.000 0.775 314 G HN 0.222 nan 8.290 nan 0.000 0.543 315 R N -0.572 119.968 120.500 0.066 0.000 2.070 315 R HA -0.047 4.293 4.340 0.000 0.000 0.233 315 R C 2.757 179.138 176.300 0.134 0.000 1.137 315 R CA 1.661 57.846 56.100 0.142 0.000 0.945 315 R CB -0.861 29.630 30.300 0.319 0.000 0.845 315 R HN 0.404 nan 8.270 nan 0.000 0.430 316 C N 0.071 119.466 119.300 0.157 0.000 2.429 316 C HA -0.058 4.402 4.460 0.000 0.000 0.277 316 C C 2.110 177.122 174.990 0.035 0.000 1.262 316 C CA 0.847 59.926 59.018 0.101 0.000 1.733 316 C CB -1.231 26.568 27.740 0.098 0.000 2.010 316 C HN 0.599 nan 8.230 nan 0.000 0.483 317 N N -0.084 118.626 118.700 0.018 0.000 2.223 317 N HA -0.149 4.591 4.740 0.000 0.000 0.185 317 N C 2.037 177.519 175.510 -0.046 0.000 1.016 317 N CA 0.621 53.661 53.050 -0.016 0.000 0.863 317 N CB -0.176 38.301 38.487 -0.018 0.000 0.983 317 N HN 0.533 nan 8.380 nan 0.000 0.429 318 R N 1.025 121.512 120.500 -0.021 0.000 2.066 318 R HA -0.001 4.339 4.340 0.000 0.000 0.232 318 R C 1.997 178.276 176.300 -0.034 0.000 1.131 318 R CA 1.303 57.385 56.100 -0.030 0.000 0.955 318 R CB -0.074 30.229 30.300 0.006 0.000 0.851 318 R HN 0.107 nan 8.270 nan 0.000 0.432 319 A N -0.561 122.255 122.820 -0.008 0.000 2.119 319 A HA 0.174 4.494 4.320 0.000 0.000 0.216 319 A C 1.380 178.958 177.584 -0.011 0.000 1.152 319 A CA 0.903 52.938 52.037 -0.003 0.000 0.708 319 A CB -0.193 18.808 19.000 0.000 0.000 0.805 319 A HN 0.601 nan 8.150 nan 0.000 0.460 320 G N -0.729 108.057 108.800 -0.023 0.000 2.137 320 G HA2 -0.211 3.749 3.960 0.000 0.000 0.237 320 G HA3 -0.211 3.749 3.960 0.000 0.000 0.237 320 G C -0.063 174.883 174.900 0.077 0.000 1.002 320 G CA 0.314 45.410 45.100 -0.006 0.000 0.702 320 G HN 0.495 nan 8.290 nan 0.000 0.515 321 K N 1.276 121.708 120.400 0.055 0.000 2.265 321 K HA 0.417 4.737 4.320 0.000 0.000 0.267 321 K C -2.407 174.188 176.600 -0.009 0.000 0.994 321 K CA -1.892 54.426 56.287 0.051 0.000 0.860 321 K CB 2.389 34.895 32.500 0.011 0.000 1.099 321 K HN 0.087 nan 8.250 nan 0.000 0.448 322 P HA -0.045 nan 4.420 nan 0.000 0.267 322 P C -0.555 176.651 177.300 -0.157 0.000 1.201 322 P CA -0.264 62.674 63.100 -0.270 0.000 0.775 322 P CB 0.680 31.976 31.700 -0.674 0.000 0.854 323 V N 3.688 123.526 119.914 -0.126 0.000 2.777 323 V HA 0.459 4.579 4.120 0.000 0.000 0.306 323 V C -1.016 175.015 176.094 -0.105 0.000 1.112 323 V CA -0.899 61.348 62.300 -0.089 0.000 0.917 323 V CB 1.574 33.378 31.823 -0.031 0.000 1.018 323 V HN 0.299 nan 8.190 nan 0.000 0.426 324 I N 6.312 126.799 120.570 -0.139 0.000 2.377 324 I HA 0.441 4.611 4.170 0.000 0.000 0.293 324 I C -0.041 176.004 176.117 -0.120 0.000 0.987 324 I CA -0.419 60.791 61.300 -0.151 0.000 1.185 324 I CB 1.518 39.358 38.000 -0.267 0.000 1.341 324 I HN 0.735 nan 8.210 nan 0.000 0.455 325 C N 6.709 125.962 119.300 -0.080 0.000 2.303 325 C HA 0.902 5.362 4.460 0.000 0.000 0.326 325 C C 0.228 175.189 174.990 -0.047 0.000 1.285 325 C CA 0.065 59.049 59.018 -0.057 0.000 1.675 325 C CB -0.081 27.640 27.740 -0.032 0.000 2.289 325 C HN 0.949 nan 8.230 nan 0.000 0.512 326 A N 4.188 126.982 122.820 -0.043 0.000 2.593 326 A HA 0.960 5.280 4.320 0.000 0.000 0.290 326 A C -0.194 177.385 177.584 -0.008 0.000 1.126 326 A CA 0.049 52.070 52.037 -0.025 0.000 0.695 326 A CB 0.982 19.958 19.000 -0.040 0.000 1.290 326 A HN 1.847 nan 8.150 nan 0.000 0.414 327 T N 1.024 115.582 114.554 0.006 0.000 0.822 327 T HA -0.036 4.314 4.350 0.000 0.000 0.747 327 T C -0.066 174.644 174.700 0.017 0.000 0.986 327 T CA 0.483 62.592 62.100 0.014 0.000 3.943 327 T CB -1.785 67.090 68.868 0.011 0.000 2.233 327 T HN 1.771 nan 8.240 nan 0.000 0.397 328 Q N -0.283 119.531 119.800 0.022 0.000 2.489 328 Q HA -0.263 4.077 4.340 0.000 0.000 0.259 328 Q C 1.553 177.566 176.000 0.022 0.000 0.934 328 Q CA 1.550 57.367 55.803 0.023 0.000 1.131 328 Q CB -1.512 27.238 28.738 0.021 0.000 1.472 328 Q HN 0.910 nan 8.270 nan 0.000 0.560 329 M N -0.765 118.848 119.600 0.022 0.000 2.117 329 M HA -0.110 4.370 4.480 0.000 0.000 0.262 329 M C 0.643 176.956 176.300 0.022 0.000 1.065 329 M CA 1.352 56.664 55.300 0.020 0.000 1.114 329 M CB -0.043 32.569 32.600 0.020 0.000 1.361 329 M HN 0.065 nan 8.290 nan 0.000 0.408 330 L N 0.526 121.765 121.223 0.028 0.000 2.732 330 L HA 0.280 4.620 4.340 0.000 0.000 0.246 330 L C 1.152 178.044 176.870 0.037 0.000 1.407 330 L CA 0.057 54.916 54.840 0.031 0.000 0.861 330 L CB -0.030 42.051 42.059 0.036 0.000 1.161 330 L HN 0.178 nan 8.230 nan 0.000 0.510 331 E N 0.098 120.318 120.200 0.033 0.000 2.047 331 E HA -0.180 4.170 4.350 0.000 0.000 0.191 331 E C 1.907 178.534 176.600 0.045 0.000 0.987 331 E CA 1.489 57.912 56.400 0.038 0.000 0.799 331 E CB 0.479 30.199 29.700 0.033 0.000 0.752 331 E HN 0.649 nan 8.360 nan 0.000 0.449 332 S N 0.924 116.646 115.700 0.038 0.000 2.400 332 S HA -0.278 4.192 4.470 0.000 0.000 0.234 332 S C 1.948 176.586 174.600 0.063 0.000 1.049 332 S CA 1.579 59.803 58.200 0.041 0.000 1.039 332 S CB -0.420 62.796 63.200 0.026 0.000 0.856 332 S HN 0.176 nan 8.310 nan 0.000 0.465 333 M N 0.867 120.505 119.600 0.064 0.000 2.623 333 M HA 0.058 4.538 4.480 0.000 0.000 0.258 333 M C 1.453 177.851 176.300 0.162 0.000 1.067 333 M CA 0.940 56.298 55.300 0.097 0.000 1.068 333 M CB -0.403 32.241 32.600 0.074 0.000 1.409 333 M HN 0.354 nan 8.290 nan 0.000 0.504 334 I N -0.632 120.007 120.570 0.116 0.000 2.252 334 I HA -0.276 3.894 4.170 0.000 0.000 0.245 334 I C 1.988 178.176 176.117 0.118 0.000 1.102 334 I CA 1.607 62.968 61.300 0.101 0.000 1.385 334 I CB -0.711 37.328 38.000 0.065 0.000 1.064 334 I HN 0.341 nan 8.210 nan 0.000 0.414 335 K N 0.152 120.635 120.400 0.138 0.000 2.262 335 K HA 0.091 4.411 4.320 0.000 0.000 0.200 335 K C 0.633 177.416 176.600 0.304 0.000 1.058 335 K CA 0.316 56.694 56.287 0.152 0.000 0.974 335 K CB 0.455 33.012 32.500 0.094 0.000 0.910 335 K HN 0.207 nan 8.250 nan 0.000 0.484 336 K N 0.729 121.267 120.400 0.231 0.000 2.177 336 K HA 0.208 4.528 4.320 0.000 0.000 0.238 336 K C -2.371 174.152 176.600 -0.130 0.000 1.015 336 K CA -1.860 54.497 56.287 0.117 0.000 0.922 336 K CB 0.832 33.341 32.500 0.016 0.000 1.127 336 K HN -0.194 nan 8.250 nan 0.000 0.469 337 P HA 0.278 nan 4.420 nan 0.000 0.289 337 P C -1.049 176.057 177.300 -0.323 0.000 1.599 337 P CA -0.231 62.390 63.100 -0.799 0.000 1.239 337 P CB 0.678 31.680 31.700 -1.164 0.000 1.581 338 R N 1.040 121.431 120.500 -0.182 0.000 2.523 338 R HA 0.350 4.690 4.340 0.000 0.000 0.278 338 R C -2.948 173.323 176.300 -0.048 0.000 1.150 338 R CA -1.591 54.452 56.100 -0.096 0.000 0.987 338 R CB 2.484 32.730 30.300 -0.090 0.000 1.232 338 R HN -0.061 nan 8.270 nan 0.000 0.424 339 P HA 0.057 nan 4.420 nan 0.000 0.275 339 P C -0.216 177.077 177.300 -0.012 0.000 1.266 339 P CA -0.264 62.830 63.100 -0.009 0.000 0.793 339 P CB 0.644 32.343 31.700 -0.001 0.000 1.074 340 T N -1.366 113.185 114.554 -0.005 0.000 2.874 340 T HA 0.212 4.562 4.350 0.000 0.000 0.281 340 T C 1.496 176.190 174.700 -0.009 0.000 0.994 340 T CA -0.655 61.441 62.100 -0.007 0.000 1.015 340 T CB 0.447 69.313 68.868 -0.003 0.000 1.028 340 T HN 0.170 nan 8.240 nan 0.000 0.523 341 R N 1.160 121.653 120.500 -0.012 0.000 2.127 341 R HA -0.044 4.296 4.340 0.000 0.000 0.238 341 R C 2.542 178.833 176.300 -0.015 0.000 1.134 341 R CA 1.522 57.613 56.100 -0.015 0.000 0.975 341 R CB -1.787 28.503 30.300 -0.018 0.000 0.865 341 R HN 0.829 nan 8.270 nan 0.000 0.447 342 A N 1.842 124.655 122.820 -0.012 0.000 1.835 342 A HA -0.191 4.129 4.320 0.000 0.000 0.215 342 A C 2.079 179.658 177.584 -0.007 0.000 1.199 342 A CA 1.465 53.495 52.037 -0.012 0.000 0.615 342 A CB -0.502 18.491 19.000 -0.010 0.000 0.838 342 A HN 0.396 nan 8.150 nan 0.000 0.444 343 E N -0.546 119.653 120.200 -0.002 0.000 2.086 343 E HA -0.210 4.140 4.350 0.000 0.000 0.200 343 E C 1.980 178.582 176.600 0.003 0.000 1.012 343 E CA 1.054 57.457 56.400 0.004 0.000 0.812 343 E CB -0.573 29.132 29.700 0.008 0.000 0.743 343 E HN 0.608 nan 8.360 nan 0.000 0.453 344 G N 0.990 109.789 108.800 -0.002 0.000 2.470 344 G HA2 -0.301 3.659 3.960 0.000 0.000 0.220 344 G HA3 -0.301 3.659 3.960 0.000 0.000 0.220 344 G C 1.671 176.568 174.900 -0.005 0.000 1.121 344 G CA 1.126 46.225 45.100 -0.003 0.000 0.766 344 G HN 0.400 nan 8.290 nan 0.000 0.553 345 S N -0.298 115.397 115.700 -0.008 0.000 2.470 345 S HA -0.008 4.462 4.470 0.000 0.000 0.222 345 S C 1.750 176.347 174.600 -0.005 0.000 1.024 345 S CA 1.203 59.397 58.200 -0.011 0.000 0.931 345 S CB 0.079 63.267 63.200 -0.020 0.000 0.791 345 S HN 0.224 nan 8.310 nan 0.000 0.513 346 D N 1.331 121.731 120.400 -0.001 0.000 2.149 346 D HA -0.007 4.633 4.640 0.000 0.000 0.201 346 D C 1.808 178.114 176.300 0.010 0.000 0.972 346 D CA 0.915 54.917 54.000 0.004 0.000 0.835 346 D CB -0.174 40.630 40.800 0.008 0.000 0.966 346 D HN 0.276 nan 8.370 nan 0.000 0.476 347 V N 0.842 120.762 119.914 0.010 0.000 2.229 347 V HA -0.176 3.944 4.120 0.000 0.000 0.243 347 V C 2.626 178.729 176.094 0.016 0.000 1.042 347 V CA 1.856 64.165 62.300 0.015 0.000 1.000 347 V CB -1.052 30.781 31.823 0.017 0.000 0.637 347 V HN 0.308 nan 8.190 nan 0.000 0.446 348 A N 0.003 122.830 122.820 0.012 0.000 1.917 348 A HA -0.322 3.998 4.320 0.000 0.000 0.219 348 A C 2.006 179.601 177.584 0.019 0.000 1.182 348 A CA 2.648 54.693 52.037 0.014 0.000 0.633 348 A CB -0.954 18.049 19.000 0.005 0.000 0.819 348 A HN 0.680 nan 8.150 nan 0.000 0.448 349 N N -0.230 118.479 118.700 0.016 0.000 2.106 349 N HA -0.009 4.731 4.740 0.000 0.000 0.188 349 N C 1.929 177.454 175.510 0.025 0.000 1.029 349 N CA 1.423 54.486 53.050 0.022 0.000 0.848 349 N CB -0.328 38.167 38.487 0.014 0.000 1.007 349 N HN 0.447 nan 8.380 nan 0.000 0.423 350 A N 0.245 123.078 122.820 0.020 0.000 1.948 350 A HA -0.157 4.163 4.320 0.000 0.000 0.220 350 A C 2.327 179.923 177.584 0.020 0.000 1.177 350 A CA 1.412 53.459 52.037 0.017 0.000 0.636 350 A CB -0.929 18.078 19.000 0.012 0.000 0.815 350 A HN 0.163 nan 8.150 nan 0.000 0.449 351 V N -0.285 119.645 119.914 0.025 0.000 2.307 351 V HA -0.178 3.942 4.120 0.000 0.000 0.245 351 V C 2.489 178.604 176.094 0.035 0.000 1.045 351 V CA 1.607 63.927 62.300 0.033 0.000 1.024 351 V CB -0.560 31.286 31.823 0.037 0.000 0.651 351 V HN 0.502 nan 8.190 nan 0.000 0.449 352 L N 0.091 121.337 121.223 0.037 0.000 2.043 352 L HA -0.216 4.124 4.340 0.000 0.000 0.212 352 L C 2.317 179.207 176.870 0.033 0.000 1.075 352 L CA 2.081 56.947 54.840 0.044 0.000 0.752 352 L CB -1.613 40.482 42.059 0.061 0.000 0.891 352 L HN 0.401 nan 8.230 nan 0.000 0.432 353 D N -0.585 119.833 120.400 0.029 0.000 2.123 353 D HA -0.096 4.544 4.640 0.000 0.000 0.196 353 D C 1.755 178.060 176.300 0.009 0.000 0.992 353 D CA 1.702 55.714 54.000 0.019 0.000 0.833 353 D CB -0.013 40.797 40.800 0.018 0.000 0.954 353 D HN 0.485 nan 8.370 nan 0.000 0.455 354 G N -0.997 107.812 108.800 0.015 0.000 2.321 354 G HA2 0.012 3.972 3.960 0.000 0.000 0.174 354 G HA3 0.012 3.972 3.960 0.000 0.000 0.174 354 G C 0.289 175.197 174.900 0.014 0.000 1.008 354 G CA 0.133 45.243 45.100 0.016 0.000 0.739 354 G HN 0.535 nan 8.290 nan 0.000 0.502 355 A N 0.704 123.528 122.820 0.007 0.000 2.546 355 A HA 0.436 4.756 4.320 0.000 0.000 0.243 355 A C 1.224 178.808 177.584 0.001 0.000 1.063 355 A CA 1.036 53.070 52.037 -0.005 0.000 0.757 355 A CB 0.192 19.187 19.000 -0.008 0.000 0.991 355 A HN 0.270 nan 8.150 nan 0.000 0.503 356 D N 0.769 121.158 120.400 -0.019 0.000 2.183 356 D HA -0.013 4.627 4.640 0.000 0.000 0.203 356 D C 0.129 176.424 176.300 -0.008 0.000 0.969 356 D CA 1.188 55.181 54.000 -0.012 0.000 0.842 356 D CB 0.149 40.906 40.800 -0.072 0.000 0.957 356 D HN 0.530 nan 8.370 nan 0.000 0.484 357 C N 0.654 119.934 119.300 -0.032 0.000 2.898 357 C HA 0.607 5.067 4.460 0.000 0.000 0.304 357 C C -0.411 174.564 174.990 -0.026 0.000 1.237 357 C CA -0.996 58.006 59.018 -0.027 0.000 1.529 357 C CB 2.204 29.910 27.740 -0.056 0.000 2.021 357 C HN 0.172 nan 8.230 nan 0.000 0.474 358 I N -0.122 120.443 120.570 -0.008 0.000 2.689 358 I HA 0.731 4.901 4.170 0.000 0.000 0.299 358 I C -1.194 174.926 176.117 0.004 0.000 1.059 358 I CA -0.821 60.478 61.300 -0.002 0.000 1.055 358 I CB 1.839 39.848 38.000 0.015 0.000 1.243 358 I HN 0.501 nan 8.210 nan 0.000 0.425 359 M N 5.498 125.102 119.600 0.005 0.000 2.393 359 M HA 0.520 5.000 4.480 0.000 0.000 0.299 359 M C -1.426 174.893 176.300 0.032 0.000 1.103 359 M CA -0.634 54.679 55.300 0.021 0.000 0.910 359 M CB 2.985 35.591 32.600 0.011 0.000 1.659 359 M HN 0.539 nan 8.290 nan 0.000 0.445 360 L N 2.200 123.449 121.223 0.044 0.000 2.276 360 L HA 0.401 4.741 4.340 0.000 0.000 0.286 360 L C 0.488 177.392 176.870 0.056 0.000 1.024 360 L CA -0.167 54.701 54.840 0.048 0.000 0.826 360 L CB 1.559 43.647 42.059 0.049 0.000 1.211 360 L HN 0.803 nan 8.230 nan 0.000 0.422 361 S N 1.889 117.621 115.700 0.054 0.000 2.400 361 S HA 0.095 4.565 4.470 0.000 0.000 0.170 361 S C 1.769 176.405 174.600 0.060 0.000 0.917 361 S CA 0.427 58.662 58.200 0.059 0.000 1.028 361 S CB -0.415 62.816 63.200 0.052 0.000 0.810 361 S HN 0.766 nan 8.310 nan 0.000 0.504 362 G N 1.541 110.374 108.800 0.055 0.000 2.446 362 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 362 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 362 G C 1.130 176.063 174.900 0.056 0.000 1.168 362 G CA 1.299 46.433 45.100 0.056 0.000 0.771 362 G HN 0.540 nan 8.290 nan 0.000 0.551 363 E N 0.048 120.282 120.200 0.057 0.000 2.233 363 E HA -0.230 4.120 4.350 0.000 0.000 0.210 363 E C 2.691 179.330 176.600 0.065 0.000 1.046 363 E CA 2.290 58.729 56.400 0.064 0.000 0.844 363 E CB -0.434 29.303 29.700 0.063 0.000 0.741 363 E HN 0.656 nan 8.360 nan 0.000 0.465 364 T N -3.133 111.456 114.554 0.059 0.000 3.034 364 T HA 0.407 4.757 4.350 0.000 0.000 0.248 364 T C 1.943 176.676 174.700 0.054 0.000 1.040 364 T CA 0.270 62.403 62.100 0.055 0.000 1.107 364 T CB -0.011 68.889 68.868 0.053 0.000 0.932 364 T HN 0.187 nan 8.240 nan 0.000 0.474 365 A N 3.237 126.094 122.820 0.062 0.000 1.840 365 A HA 0.043 4.363 4.320 0.000 0.000 0.214 365 A C 2.255 179.876 177.584 0.061 0.000 1.198 365 A CA 1.429 53.509 52.037 0.072 0.000 0.608 365 A CB -0.339 18.715 19.000 0.091 0.000 0.839 365 A HN 0.627 nan 8.150 nan 0.000 0.443 366 K N -0.439 119.991 120.400 0.052 0.000 2.276 366 K HA 0.274 4.595 4.320 0.000 0.000 0.198 366 K C 1.266 177.873 176.600 0.011 0.000 1.052 366 K CA 0.287 56.594 56.287 0.033 0.000 0.984 366 K CB -0.575 31.946 32.500 0.035 0.000 0.836 366 K HN 0.346 nan 8.250 nan 0.000 0.490 367 G N 1.954 110.765 108.800 0.019 0.000 3.026 367 G HA2 -0.166 3.794 3.960 0.000 0.000 0.232 367 G HA3 -0.166 3.794 3.960 0.000 0.000 0.232 367 G C -0.212 174.651 174.900 -0.061 0.000 1.241 367 G CA 0.149 45.254 45.100 0.008 0.000 0.858 367 G HN 0.225 nan 8.290 nan 0.000 0.592 368 D N -0.649 119.663 120.400 -0.146 0.000 2.407 368 D HA 0.058 4.698 4.640 0.000 0.000 0.208 368 D C 0.073 175.993 176.300 -0.634 0.000 1.083 368 D CA 0.565 54.334 54.000 -0.385 0.000 0.844 368 D CB 0.556 41.057 40.800 -0.499 0.000 0.967 368 D HN 0.423 nan 8.370 nan 0.000 0.506 369 Y N 0.218 120.531 120.300 0.022 0.000 2.634 369 Y HA 0.223 4.773 4.550 0.000 0.000 0.292 369 Y C -1.624 174.291 175.900 0.025 0.000 0.996 369 Y CA -2.044 56.069 58.100 0.022 0.000 1.165 369 Y CB 0.758 39.230 38.460 0.021 0.000 1.194 369 Y HN -0.078 nan 8.280 nan 0.000 0.585 370 P HA -0.260 nan 4.420 nan 0.000 0.216 370 P C 1.632 178.987 177.300 0.091 0.000 1.167 370 P CA 1.755 64.905 63.100 0.085 0.000 0.914 370 P CB 0.435 32.164 31.700 0.048 0.000 0.793 371 L N -1.126 120.152 121.223 0.093 0.000 2.131 371 L HA -0.140 4.200 4.340 0.000 0.000 0.210 371 L C 2.309 179.231 176.870 0.087 0.000 1.092 371 L CA 1.640 56.528 54.840 0.079 0.000 0.759 371 L CB -0.969 41.136 42.059 0.076 0.000 0.903 371 L HN -0.024 nan 8.230 nan 0.000 0.435 372 E N 0.023 120.297 120.200 0.123 0.000 2.358 372 E HA -0.051 4.299 4.350 0.000 0.000 0.195 372 E C 2.072 178.716 176.600 0.074 0.000 1.010 372 E CA 0.876 57.331 56.400 0.091 0.000 0.856 372 E CB -0.032 29.711 29.700 0.072 0.000 0.795 372 E HN 0.398 nan 8.360 nan 0.000 0.504 373 A N 0.063 122.938 122.820 0.093 0.000 1.935 373 A HA -0.029 4.291 4.320 0.000 0.000 0.214 373 A C 2.283 179.906 177.584 0.065 0.000 1.178 373 A CA 0.615 52.698 52.037 0.076 0.000 0.640 373 A CB -0.363 18.689 19.000 0.086 0.000 0.825 373 A HN 0.127 nan 8.150 nan 0.000 0.447 374 V N 0.477 120.427 119.914 0.061 0.000 2.233 374 V HA -0.316 3.804 4.120 0.000 0.000 0.247 374 V C 2.602 178.742 176.094 0.076 0.000 1.050 374 V CA 2.423 64.754 62.300 0.051 0.000 1.010 374 V CB -0.958 30.879 31.823 0.024 0.000 0.637 374 V HN 0.540 nan 8.190 nan 0.000 0.444 375 R N -0.698 119.849 120.500 0.079 0.000 2.133 375 R HA -0.252 4.088 4.340 0.000 0.000 0.247 375 R C 2.186 178.566 176.300 0.134 0.000 1.151 375 R CA 2.087 58.262 56.100 0.124 0.000 0.971 375 R CB -0.600 29.758 30.300 0.097 0.000 0.866 375 R HN 0.386 nan 8.270 nan 0.000 0.447 376 M N 0.722 120.372 119.600 0.084 0.000 2.117 376 M HA -0.172 4.308 4.480 0.000 0.000 0.262 376 M C 1.999 178.339 176.300 0.066 0.000 1.065 376 M CA 1.762 57.097 55.300 0.058 0.000 1.114 376 M CB -0.126 32.496 32.600 0.037 0.000 1.361 376 M HN 0.101 nan 8.290 nan 0.000 0.408 377 Q N -1.600 118.249 119.800 0.082 0.000 2.084 377 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 377 Q C 2.112 178.180 176.000 0.113 0.000 0.978 377 Q CA 1.862 57.713 55.803 0.080 0.000 0.844 377 Q CB -0.430 28.353 28.738 0.076 0.000 0.898 377 Q HN 0.629 nan 8.270 nan 0.000 0.426 378 H N 0.837 119.922 119.070 0.025 0.000 2.252 378 H HA -0.191 4.365 4.556 0.000 0.000 0.292 378 H C 1.766 177.113 175.328 0.031 0.000 1.082 378 H CA 1.893 57.959 56.048 0.031 0.000 1.229 378 H CB -0.326 29.455 29.762 0.032 0.000 1.353 378 H HN 0.081 nan 8.280 nan 0.000 0.488 379 L N 0.523 121.697 121.223 -0.081 0.000 2.013 379 L HA -0.199 4.141 4.340 0.000 0.000 0.212 379 L C 2.818 179.631 176.870 -0.096 0.000 1.073 379 L CA 1.576 56.328 54.840 -0.146 0.000 0.753 379 L CB -1.257 40.774 42.059 -0.046 0.000 0.890 379 L HN 0.446 nan 8.230 nan 0.000 0.432 380 I N -0.715 119.834 120.570 -0.035 0.000 2.127 380 I HA -0.341 3.829 4.170 0.000 0.000 0.241 380 I C 2.668 178.776 176.117 -0.015 0.000 1.075 380 I CA 1.301 62.591 61.300 -0.016 0.000 1.334 380 I CB -0.840 37.162 38.000 0.004 0.000 1.040 380 I HN 0.247 nan 8.210 nan 0.000 0.405 381 A N 1.168 123.986 122.820 -0.004 0.000 1.869 381 A HA -0.278 4.042 4.320 0.000 0.000 0.218 381 A C 2.443 180.024 177.584 -0.004 0.000 1.203 381 A CA 1.950 53.995 52.037 0.014 0.000 0.638 381 A CB -0.851 18.176 19.000 0.046 0.000 0.831 381 A HN 0.327 nan 8.150 nan 0.000 0.450 382 R N -0.976 119.486 120.500 -0.062 0.000 2.117 382 R HA -0.207 4.133 4.340 0.000 0.000 0.243 382 R C 2.191 178.478 176.300 -0.022 0.000 1.143 382 R CA 1.922 57.983 56.100 -0.064 0.000 0.968 382 R CB -0.267 29.945 30.300 -0.147 0.000 0.863 382 R HN 0.723 nan 8.270 nan 0.000 0.444 383 E N -0.120 120.065 120.200 -0.025 0.000 2.021 383 E HA -0.028 4.322 4.350 0.000 0.000 0.189 383 E C 1.848 178.456 176.600 0.015 0.000 0.980 383 E CA 1.240 57.635 56.400 -0.008 0.000 0.803 383 E CB -0.159 29.529 29.700 -0.020 0.000 0.766 383 E HN 0.296 nan 8.360 nan 0.000 0.449 384 A N 0.734 123.564 122.820 0.017 0.000 1.933 384 A HA -0.245 4.075 4.320 0.000 0.000 0.218 384 A C 1.965 179.582 177.584 0.055 0.000 1.175 384 A CA 1.816 53.872 52.037 0.032 0.000 0.628 384 A CB -0.636 18.382 19.000 0.029 0.000 0.814 384 A HN 0.293 nan 8.150 nan 0.000 0.444 385 E N -0.343 119.896 120.200 0.065 0.000 2.070 385 E HA -0.193 4.157 4.350 0.000 0.000 0.197 385 E C 2.206 178.906 176.600 0.166 0.000 1.004 385 E CA 1.239 57.704 56.400 0.108 0.000 0.805 385 E CB -0.288 29.471 29.700 0.098 0.000 0.744 385 E HN 0.640 nan 8.360 nan 0.000 0.451 386 A N 0.627 123.530 122.820 0.138 0.000 2.066 386 A HA 0.064 4.384 4.320 0.000 0.000 0.218 386 A C 2.076 179.762 177.584 0.170 0.000 1.157 386 A CA 1.260 53.401 52.037 0.174 0.000 0.670 386 A CB -0.107 18.951 19.000 0.095 0.000 0.804 386 A HN 0.255 nan 8.150 nan 0.000 0.453 387 A N -1.038 121.849 122.820 0.112 0.000 2.345 387 A HA 0.522 4.842 4.320 0.000 0.000 0.225 387 A C 0.968 178.670 177.584 0.197 0.000 1.243 387 A CA -0.297 51.808 52.037 0.114 0.000 0.875 387 A CB -0.382 18.640 19.000 0.038 0.000 0.929 387 A HN 0.518 nan 8.150 nan 0.000 0.502 388 M N -1.495 118.120 119.600 0.025 0.000 2.036 388 M HA 0.225 4.706 4.480 0.000 0.000 0.276 388 M C -0.054 176.172 176.300 -0.123 0.000 1.262 388 M CA 0.164 55.406 55.300 -0.096 0.000 1.097 388 M CB 0.155 32.550 32.600 -0.343 0.000 1.386 388 M HN 0.236 nan 8.290 nan 0.000 0.482 389 F N 1.597 121.289 119.950 -0.429 0.000 2.344 389 F HA 0.286 4.813 4.527 0.000 0.000 0.344 389 F C 1.122 176.711 175.800 -0.351 0.000 1.140 389 F CA -1.039 56.627 58.000 -0.556 0.000 1.256 389 F CB -0.767 37.885 39.000 -0.580 0.000 1.573 389 F HN 0.534 nan 8.300 nan 0.000 0.547 390 H N 2.403 121.454 119.070 -0.031 0.000 2.265 390 H HA -0.240 4.316 4.556 0.000 0.000 0.293 390 H C 2.219 177.326 175.328 -0.369 0.000 1.089 390 H CA 1.855 57.764 56.048 -0.232 0.000 1.244 390 H CB -0.112 29.474 29.762 -0.294 0.000 1.355 390 H HN 0.448 nan 8.280 nan 0.000 0.485 391 R N 1.033 121.287 120.500 -0.410 0.000 2.132 391 R HA -0.195 4.145 4.340 0.000 0.000 0.233 391 R C 2.585 178.717 176.300 -0.280 0.000 1.125 391 R CA 2.091 57.976 56.100 -0.359 0.000 0.914 391 R CB -0.215 29.866 30.300 -0.364 0.000 0.845 391 R HN 0.145 nan 8.270 nan 0.000 0.431 392 K N 0.254 120.249 120.400 -0.676 0.000 2.044 392 K HA -0.201 4.119 4.320 0.000 0.000 0.210 392 K C 2.028 178.479 176.600 -0.248 0.000 1.049 392 K CA 1.550 57.513 56.287 -0.541 0.000 0.927 392 K CB -0.428 31.558 32.500 -0.856 0.000 0.713 392 K HN 0.085 nan 8.250 nan 0.000 0.443 393 L N -0.036 121.070 121.223 -0.195 0.000 1.976 393 L HA -0.114 4.226 4.340 0.000 0.000 0.209 393 L C 1.965 178.877 176.870 0.069 0.000 1.071 393 L CA 1.746 56.556 54.840 -0.048 0.000 0.746 393 L CB -0.875 41.177 42.059 -0.011 0.000 0.890 393 L HN 0.246 nan 8.230 nan 0.000 0.432 394 F N 0.878 120.854 119.950 0.043 0.000 2.087 394 F HA -0.301 4.226 4.527 0.000 0.000 0.299 394 F C 2.325 178.186 175.800 0.102 0.000 1.100 394 F CA 2.359 60.455 58.000 0.161 0.000 1.226 394 F CB -0.326 38.841 39.000 0.279 0.000 0.983 394 F HN 0.322 nan 8.300 nan 0.000 0.479 395 E N -0.259 120.015 120.200 0.123 0.000 2.051 395 E HA -0.231 4.119 4.350 0.000 0.000 0.192 395 E C 2.107 178.656 176.600 -0.084 0.000 0.991 395 E CA 1.578 57.978 56.400 -0.001 0.000 0.799 395 E CB -0.360 29.352 29.700 0.020 0.000 0.748 395 E HN 0.592 nan 8.360 nan 0.000 0.449 396 E N 0.259 120.418 120.200 -0.069 0.000 2.204 396 E HA -0.149 4.201 4.350 0.000 0.000 0.194 396 E C 1.911 178.468 176.600 -0.072 0.000 0.989 396 E CA 0.340 56.699 56.400 -0.068 0.000 0.824 396 E CB 0.119 29.775 29.700 -0.073 0.000 0.756 396 E HN 0.091 nan 8.360 nan 0.000 0.477 397 L N 0.745 121.913 121.223 -0.092 0.000 2.044 397 L HA -0.045 4.295 4.340 0.000 0.000 0.205 397 L C 2.268 179.101 176.870 -0.061 0.000 1.075 397 L CA 1.596 56.379 54.840 -0.095 0.000 0.747 397 L CB -1.141 40.855 42.059 -0.105 0.000 0.903 397 L HN -0.003 nan 8.230 nan 0.000 0.435 398 A N -0.417 122.321 122.820 -0.136 0.000 1.849 398 A HA -0.243 4.077 4.320 0.000 0.000 0.217 398 A C 2.354 179.884 177.584 -0.090 0.000 1.202 398 A CA 1.729 53.672 52.037 -0.157 0.000 0.629 398 A CB -0.553 18.232 19.000 -0.358 0.000 0.834 398 A HN 0.339 nan 8.150 nan 0.000 0.447 399 R N 0.061 120.513 120.500 -0.081 0.000 2.168 399 R HA -0.245 4.095 4.340 0.000 0.000 0.242 399 R C 2.644 178.934 176.300 -0.018 0.000 1.123 399 R CA 2.222 58.297 56.100 -0.042 0.000 0.928 399 R CB -1.456 28.825 30.300 -0.031 0.000 0.873 399 R HN 0.766 nan 8.270 nan 0.000 0.434 400 S N 0.630 116.322 115.700 -0.012 0.000 2.423 400 S HA -0.130 4.340 4.470 0.000 0.000 0.238 400 S C 1.577 176.199 174.600 0.036 0.000 1.028 400 S CA 1.766 59.979 58.200 0.022 0.000 1.000 400 S CB -0.212 62.990 63.200 0.002 0.000 0.797 400 S HN 0.433 nan 8.310 nan 0.000 0.487 401 S N 0.842 116.510 115.700 -0.054 0.000 2.574 401 S HA 0.288 4.758 4.470 0.000 0.000 0.242 401 S C 1.422 175.848 174.600 -0.290 0.000 0.982 401 S CA 0.096 58.160 58.200 -0.227 0.000 0.977 401 S CB 0.167 63.301 63.200 -0.110 0.000 0.814 401 S HN 0.671 nan 8.310 nan 0.000 0.464 402 S N 2.679 118.305 115.700 -0.123 0.000 2.419 402 S HA -0.278 4.192 4.470 0.000 0.000 0.235 402 S C 1.734 176.291 174.600 -0.072 0.000 1.019 402 S CA 1.542 59.697 58.200 -0.075 0.000 0.982 402 S CB -0.996 62.195 63.200 -0.014 0.000 0.789 402 S HN 0.949 nan 8.310 nan 0.000 0.490 403 H N 1.337 120.398 119.070 -0.015 0.000 2.462 403 H HA 0.315 4.871 4.556 0.000 0.000 0.292 403 H C 1.033 176.352 175.328 -0.016 0.000 1.049 403 H CA 0.761 56.801 56.048 -0.015 0.000 1.334 403 H CB -0.581 29.173 29.762 -0.013 0.000 1.404 403 H HN 0.397 nan 8.280 nan 0.000 0.544 404 S N 0.532 115.967 115.700 -0.442 0.000 2.499 404 S HA 0.215 4.685 4.470 0.000 0.000 0.279 404 S C 0.907 175.426 174.600 -0.134 0.000 1.219 404 S CA -0.169 57.901 58.200 -0.217 0.000 1.062 404 S CB 0.861 63.917 63.200 -0.239 0.000 0.978 404 S HN 0.595 nan 8.310 nan 0.000 0.489 405 T N 0.582 115.086 114.554 -0.084 0.000 3.182 405 T HA 0.227 4.577 4.350 0.000 0.000 0.277 405 T C 0.038 174.681 174.700 -0.094 0.000 1.013 405 T CA -0.491 61.562 62.100 -0.079 0.000 0.900 405 T CB -0.375 68.462 68.868 -0.053 0.000 1.098 405 T HN 0.603 nan 8.240 nan 0.000 0.543 406 D N 1.205 121.541 120.400 -0.106 0.000 2.571 406 D HA 0.065 4.705 4.640 0.000 0.000 0.231 406 D C 1.118 177.304 176.300 -0.190 0.000 1.133 406 D CA -0.302 53.612 54.000 -0.144 0.000 0.862 406 D CB 0.546 41.265 40.800 -0.135 0.000 1.179 406 D HN -0.069 nan 8.370 nan 0.000 0.474 407 L N 3.552 124.601 121.223 -0.290 0.000 1.970 407 L HA -0.164 4.176 4.340 0.000 0.000 0.212 407 L C 2.222 178.864 176.870 -0.380 0.000 1.071 407 L CA 1.541 56.159 54.840 -0.370 0.000 0.751 407 L CB -0.986 40.749 42.059 -0.541 0.000 0.889 407 L HN 0.625 nan 8.230 nan 0.000 0.432 408 M N -0.455 118.822 119.600 -0.537 0.000 2.149 408 M HA -0.201 4.279 4.480 0.000 0.000 0.261 408 M C 2.189 178.430 176.300 -0.099 0.000 1.064 408 M CA 1.585 56.730 55.300 -0.258 0.000 1.102 408 M CB -0.540 31.941 32.600 -0.198 0.000 1.369 408 M HN 0.294 nan 8.290 nan 0.000 0.408 409 E N -0.804 119.333 120.200 -0.106 0.000 2.051 409 E HA -0.171 4.179 4.350 0.000 0.000 0.192 409 E C 1.959 178.469 176.600 -0.149 0.000 0.991 409 E CA 1.264 57.628 56.400 -0.061 0.000 0.799 409 E CB -0.271 29.400 29.700 -0.048 0.000 0.748 409 E HN 0.624 nan 8.360 nan 0.000 0.449 410 A N 0.862 123.599 122.820 -0.138 0.000 1.908 410 A HA -0.232 4.088 4.320 0.000 0.000 0.218 410 A C 2.077 179.611 177.584 -0.083 0.000 1.181 410 A CA 1.539 53.504 52.037 -0.120 0.000 0.627 410 A CB -0.398 18.548 19.000 -0.091 0.000 0.818 410 A HN 0.154 nan 8.150 nan 0.000 0.445 411 M N -0.096 119.483 119.600 -0.036 0.000 2.086 411 M HA -0.038 4.442 4.480 0.000 0.000 0.261 411 M C 2.303 178.602 176.300 -0.001 0.000 1.067 411 M CA 1.387 56.704 55.300 0.028 0.000 1.116 411 M CB -1.091 31.592 32.600 0.139 0.000 1.348 411 M HN 0.440 nan 8.290 nan 0.000 0.407 412 A N -0.112 122.700 122.820 -0.013 0.000 1.834 412 A HA -0.253 4.067 4.320 0.000 0.000 0.216 412 A C 2.208 179.747 177.584 -0.076 0.000 1.203 412 A CA 2.319 54.355 52.037 -0.001 0.000 0.621 412 A CB -0.877 18.172 19.000 0.082 0.000 0.841 412 A HN 0.545 nan 8.150 nan 0.000 0.446 413 M N -0.849 118.599 119.600 -0.254 0.000 2.190 413 M HA -0.284 4.196 4.480 0.000 0.000 0.252 413 M C 2.243 178.515 176.300 -0.046 0.000 1.076 413 M CA 2.020 57.189 55.300 -0.218 0.000 1.079 413 M CB -1.189 31.200 32.600 -0.351 0.000 1.303 413 M HN 0.600 nan 8.290 nan 0.000 0.412 414 G N -0.647 108.111 108.800 -0.070 0.000 2.433 414 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 414 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 414 G C 1.551 176.394 174.900 -0.095 0.000 1.186 414 G CA 1.192 46.253 45.100 -0.064 0.000 0.779 414 G HN 0.501 nan 8.290 nan 0.000 0.543 415 S N 0.258 115.910 115.700 -0.079 0.000 2.359 415 S HA -0.154 4.316 4.470 0.000 0.000 0.224 415 S C 2.494 176.985 174.600 -0.181 0.000 1.035 415 S CA 1.343 59.486 58.200 -0.095 0.000 1.018 415 S CB -0.513 62.659 63.200 -0.047 0.000 0.876 415 S HN 0.179 nan 8.310 nan 0.000 0.448 416 V N 1.917 121.703 119.914 -0.214 0.000 2.255 416 V HA -0.245 3.875 4.120 0.000 0.000 0.247 416 V C 2.571 178.162 176.094 -0.838 0.000 1.051 416 V CA 2.307 64.345 62.300 -0.436 0.000 1.018 416 V CB -0.832 30.832 31.823 -0.265 0.000 0.641 416 V HN 0.484 nan 8.190 nan 0.000 0.445 417 E N 0.767 120.545 120.200 -0.703 0.000 2.048 417 E HA -0.275 4.075 4.350 0.000 0.000 0.202 417 E C 2.128 178.499 176.600 -0.380 0.000 1.021 417 E CA 2.113 58.126 56.400 -0.645 0.000 0.825 417 E CB -0.598 28.914 29.700 -0.313 0.000 0.756 417 E HN 0.506 nan 8.360 nan 0.000 0.454 418 A N 0.320 122.990 122.820 -0.251 0.000 1.940 418 A HA -0.245 4.075 4.320 0.000 0.000 0.219 418 A C 2.410 179.904 177.584 -0.149 0.000 1.176 418 A CA 2.548 54.494 52.037 -0.151 0.000 0.631 418 A CB -1.176 17.752 19.000 -0.120 0.000 0.814 418 A HN 0.492 nan 8.150 nan 0.000 0.446 419 S N -1.388 114.175 115.700 -0.229 0.000 2.419 419 S HA -0.186 4.284 4.470 0.000 0.000 0.233 419 S C 1.722 176.272 174.600 -0.083 0.000 1.016 419 S CA 1.530 59.624 58.200 -0.177 0.000 0.974 419 S CB -0.686 62.380 63.200 -0.223 0.000 0.786 419 S HN 0.570 nan 8.310 nan 0.000 0.492 420 Y N 1.571 121.781 120.300 -0.150 0.000 2.448 420 Y HA 0.381 4.931 4.550 0.000 0.000 0.289 420 Y C 2.414 178.255 175.900 -0.098 0.000 1.114 420 Y CA 0.130 58.145 58.100 -0.141 0.000 1.235 420 Y CB -0.636 37.709 38.460 -0.191 0.000 1.045 420 Y HN 0.285 nan 8.280 nan 0.000 0.554 421 K N 0.760 121.192 120.400 0.052 0.000 2.062 421 K HA -0.091 4.229 4.320 0.000 0.000 0.205 421 K C 1.943 178.549 176.600 0.011 0.000 1.051 421 K CA 1.744 58.045 56.287 0.022 0.000 0.941 421 K CB -0.441 32.055 32.500 -0.007 0.000 0.719 421 K HN 0.398 nan 8.250 nan 0.000 0.440 422 C N -0.649 118.647 119.300 -0.006 0.000 2.926 422 C HA 0.454 4.914 4.460 0.000 0.000 0.272 422 C C -0.040 174.947 174.990 -0.006 0.000 1.249 422 C CA -0.817 58.194 59.018 -0.010 0.000 1.691 422 C CB -0.690 27.034 27.740 -0.026 0.000 1.983 422 C HN 0.438 nan 8.230 nan 0.000 0.615 423 L N 0.997 122.222 121.223 0.003 0.000 3.472 423 L HA -0.085 4.255 4.340 0.000 0.000 0.596 423 L C 0.783 177.644 176.870 -0.015 0.000 1.310 423 L CA 0.478 55.322 54.840 0.007 0.000 0.966 423 L CB -2.535 39.534 42.059 0.016 0.000 1.626 423 L HN 0.732 nan 8.230 nan 0.000 0.865 424 A N 0.406 123.203 122.820 -0.038 0.000 2.511 424 A HA 0.575 4.895 4.320 0.000 0.000 0.242 424 A C 1.671 179.223 177.584 -0.052 0.000 1.069 424 A CA 0.536 52.534 52.037 -0.066 0.000 0.763 424 A CB 0.500 19.445 19.000 -0.092 0.000 1.001 424 A HN 1.218 nan 8.150 nan 0.000 0.498 425 A N 2.248 125.027 122.820 -0.068 0.000 1.978 425 A HA 0.341 4.661 4.320 0.000 0.000 0.220 425 A C 1.294 178.889 177.584 0.018 0.000 1.170 425 A CA 2.243 54.284 52.037 0.006 0.000 0.636 425 A CB -0.413 18.594 19.000 0.013 0.000 0.810 425 A HN 2.298 nan 8.150 nan 0.000 0.448 426 A N -2.796 119.958 122.820 -0.111 0.000 2.515 426 A HA 0.682 5.002 4.320 0.000 0.000 0.299 426 A C -1.924 175.611 177.584 -0.082 0.000 1.179 426 A CA -0.540 51.464 52.037 -0.054 0.000 0.656 426 A CB 0.447 19.483 19.000 0.060 0.000 1.306 426 A HN 0.410 nan 8.150 nan 0.000 0.459 427 L N 0.545 121.753 121.223 -0.024 0.000 2.446 427 L HA 0.545 4.885 4.340 0.000 0.000 0.268 427 L C -1.208 175.680 176.870 0.030 0.000 0.975 427 L CA 0.202 55.032 54.840 -0.016 0.000 0.848 427 L CB 1.464 43.518 42.059 -0.009 0.000 1.225 427 L HN 0.565 nan 8.230 nan 0.000 0.410 428 I N 3.679 124.260 120.570 0.018 0.000 2.331 428 I HA 0.492 4.662 4.170 0.000 0.000 0.292 428 I C -0.410 175.733 176.117 0.043 0.000 0.998 428 I CA -0.242 61.089 61.300 0.051 0.000 1.267 428 I CB 1.579 39.599 38.000 0.034 0.000 1.386 428 I HN 0.168 nan 8.210 nan 0.000 0.476 429 V N 7.485 127.435 119.914 0.060 0.000 2.531 429 V HA 0.364 4.484 4.120 0.000 0.000 0.301 429 V C -0.548 175.571 176.094 0.041 0.000 1.034 429 V CA -0.740 61.590 62.300 0.049 0.000 0.865 429 V CB 1.825 33.683 31.823 0.058 0.000 0.995 429 V HN 0.306 nan 8.190 nan 0.000 0.424 430 L N 4.312 125.550 121.223 0.025 0.000 2.261 430 L HA 0.647 4.987 4.340 0.000 0.000 0.289 430 L C 0.350 177.237 176.870 0.028 0.000 1.059 430 L CA 0.831 55.678 54.840 0.012 0.000 0.816 430 L CB 1.133 43.177 42.059 -0.026 0.000 1.191 430 L HN 0.776 nan 8.230 nan 0.000 0.431 431 T N 1.618 116.185 114.554 0.021 0.000 2.993 431 T HA 0.383 4.733 4.350 0.000 0.000 0.312 431 T C 0.468 175.172 174.700 0.007 0.000 1.115 431 T CA -0.457 61.651 62.100 0.013 0.000 1.027 431 T CB 1.133 69.989 68.868 -0.020 0.000 1.116 431 T HN 0.586 nan 8.240 nan 0.000 0.464 432 E N 1.637 121.847 120.200 0.015 0.000 2.201 432 E HA 0.052 4.402 4.350 0.000 0.000 0.193 432 E C 2.110 178.708 176.600 -0.004 0.000 0.957 432 E CA 0.890 57.301 56.400 0.018 0.000 0.858 432 E CB -0.025 29.700 29.700 0.042 0.000 0.816 432 E HN 0.683 nan 8.360 nan 0.000 0.475 433 S N -0.674 115.009 115.700 -0.029 0.000 2.446 433 S HA 0.211 4.681 4.470 0.000 0.000 0.225 433 S C 1.777 176.273 174.600 -0.175 0.000 1.016 433 S CA 0.826 58.986 58.200 -0.065 0.000 0.943 433 S CB 0.393 63.553 63.200 -0.066 0.000 0.786 433 S HN 0.334 nan 8.310 nan 0.000 0.508 434 G N 2.029 110.690 108.800 -0.233 0.000 2.420 434 G HA2 -0.363 3.597 3.960 0.000 0.000 0.221 434 G HA3 -0.363 3.597 3.960 0.000 0.000 0.221 434 G C 1.031 175.364 174.900 -0.944 0.000 1.117 434 G CA 0.304 45.121 45.100 -0.472 0.000 0.657 434 G HN 0.424 nan 8.290 nan 0.000 0.512 435 R N 1.244 121.239 120.500 -0.843 0.000 2.165 435 R HA -0.196 4.144 4.340 0.000 0.000 0.254 435 R C 2.944 179.117 176.300 -0.211 0.000 1.153 435 R CA 2.706 58.500 56.100 -0.510 0.000 0.971 435 R CB -0.446 29.740 30.300 -0.189 0.000 0.878 435 R HN 0.597 nan 8.270 nan 0.000 0.449 436 S N 0.134 115.760 115.700 -0.123 0.000 2.356 436 S HA -0.178 4.292 4.470 0.000 0.000 0.223 436 S C 2.106 176.717 174.600 0.018 0.000 1.032 436 S CA 1.166 59.369 58.200 0.006 0.000 1.005 436 S CB -0.411 62.825 63.200 0.059 0.000 0.867 436 S HN 0.532 nan 8.310 nan 0.000 0.449 437 A N 2.288 125.103 122.820 -0.008 0.000 1.877 437 A HA -0.167 4.153 4.320 0.000 0.000 0.216 437 A C 1.931 179.568 177.584 0.089 0.000 1.186 437 A CA 1.765 53.838 52.037 0.060 0.000 0.620 437 A CB -1.096 17.953 19.000 0.081 0.000 0.822 437 A HN 0.500 nan 8.150 nan 0.000 0.443 438 H N -0.878 118.068 119.070 -0.207 0.000 2.394 438 H HA -0.169 4.387 4.556 0.000 0.000 0.297 438 H C 2.094 177.322 175.328 -0.167 0.000 1.113 438 H CA 1.996 57.807 56.048 -0.395 0.000 1.277 438 H CB -0.408 29.078 29.762 -0.461 0.000 1.370 438 H HN 0.566 nan 8.280 nan 0.000 0.506 439 Q N -0.066 119.787 119.800 0.089 0.000 2.245 439 Q HA 0.000 4.340 4.340 0.000 0.000 0.201 439 Q C 2.265 178.383 176.000 0.195 0.000 0.955 439 Q CA 0.488 56.364 55.803 0.122 0.000 0.870 439 Q CB 0.124 28.926 28.738 0.106 0.000 0.945 439 Q HN 0.260 nan 8.270 nan 0.000 0.461 440 V N -0.051 119.952 119.914 0.148 0.000 2.719 440 V HA -0.088 4.032 4.120 0.000 0.000 0.252 440 V C 1.969 178.165 176.094 0.169 0.000 1.065 440 V CA 1.358 63.759 62.300 0.169 0.000 1.086 440 V CB -0.573 31.315 31.823 0.108 0.000 0.700 440 V HN 0.419 nan 8.190 nan 0.000 0.467 441 A N 0.392 123.284 122.820 0.120 0.000 1.968 441 A HA -0.203 4.117 4.320 0.000 0.000 0.217 441 A C 2.350 179.997 177.584 0.106 0.000 1.169 441 A CA 1.622 53.731 52.037 0.120 0.000 0.638 441 A CB -0.545 18.523 19.000 0.113 0.000 0.812 441 A HN 0.495 nan 8.150 nan 0.000 0.446 442 R N -1.645 118.882 120.500 0.045 0.000 2.170 442 R HA -0.196 4.144 4.340 0.000 0.000 0.242 442 R C 0.910 177.018 176.300 -0.321 0.000 1.145 442 R CA 1.892 57.907 56.100 -0.141 0.000 0.984 442 R CB -0.351 29.813 30.300 -0.227 0.000 0.869 442 R HN 0.581 nan 8.270 nan 0.000 0.455 443 Y N 0.585 120.957 120.300 0.120 0.000 2.457 443 Y HA 0.251 4.801 4.550 0.000 0.000 0.263 443 Y C 0.016 176.104 175.900 0.313 0.000 1.164 443 Y CA -0.265 57.953 58.100 0.197 0.000 1.274 443 Y CB 0.551 39.158 38.460 0.245 0.000 1.097 443 Y HN -0.064 nan 8.280 nan 0.000 0.523 444 R N -0.907 119.772 120.500 0.297 0.000 3.152 444 R HA -0.142 4.198 4.340 0.000 0.000 0.252 444 R C -2.987 173.532 176.300 0.366 0.000 0.930 444 R CA 0.105 56.400 56.100 0.325 0.000 0.642 444 R CB -2.429 28.077 30.300 0.342 0.000 1.205 444 R HN 0.285 nan 8.270 nan 0.000 0.452 445 P HA 0.084 nan 4.420 nan 0.000 0.275 445 P C 0.637 177.984 177.300 0.078 0.000 1.270 445 P CA -0.279 62.855 63.100 0.057 0.000 0.791 445 P CB 0.713 32.391 31.700 -0.037 0.000 1.089 446 R N -0.374 120.119 120.500 -0.012 0.000 2.156 446 R HA 0.202 4.542 4.340 0.000 0.000 0.207 446 R C 0.815 177.066 176.300 -0.082 0.000 1.040 446 R CA 0.293 56.244 56.100 -0.249 0.000 1.013 446 R CB -0.151 29.941 30.300 -0.347 0.000 0.931 446 R HN 0.590 nan 8.270 nan 0.000 0.465 447 A N 2.326 125.116 122.820 -0.049 0.000 2.322 447 A HA 0.424 4.744 4.320 0.000 0.000 0.269 447 A C -2.333 175.231 177.584 -0.034 0.000 1.094 447 A CA -1.555 50.456 52.037 -0.045 0.000 0.807 447 A CB 0.263 19.241 19.000 -0.036 0.000 1.047 447 A HN 0.115 nan 8.150 nan 0.000 0.487 448 P HA 0.307 nan 4.420 nan 0.000 0.272 448 P C -0.943 176.368 177.300 0.018 0.000 1.223 448 P CA 0.167 63.230 63.100 -0.062 0.000 0.784 448 P CB 0.524 32.065 31.700 -0.265 0.000 0.923 449 I N 2.784 123.406 120.570 0.088 0.000 2.339 449 I HA 0.331 4.501 4.170 0.000 0.000 0.290 449 I C 0.497 176.731 176.117 0.195 0.000 0.994 449 I CA -0.555 60.817 61.300 0.119 0.000 1.191 449 I CB 0.875 38.948 38.000 0.121 0.000 1.343 449 I HN 0.109 nan 8.210 nan 0.000 0.458 450 I N 6.390 127.082 120.570 0.203 0.000 2.307 450 I HA 0.431 4.601 4.170 0.000 0.000 0.287 450 I C 0.309 176.551 176.117 0.207 0.000 1.054 450 I CA -0.389 61.086 61.300 0.291 0.000 1.218 450 I CB 1.064 39.248 38.000 0.307 0.000 1.398 450 I HN 0.607 nan 8.210 nan 0.000 0.475 451 A N 7.076 130.007 122.820 0.185 0.000 2.260 451 A HA 0.606 4.926 4.320 0.000 0.000 0.308 451 A C -0.211 177.425 177.584 0.087 0.000 1.254 451 A CA -0.428 51.676 52.037 0.111 0.000 0.874 451 A CB 0.595 19.645 19.000 0.084 0.000 1.153 451 A HN 0.473 nan 8.150 nan 0.000 0.527 452 V N 2.833 122.786 119.914 0.064 0.000 2.406 452 V HA 0.589 4.709 4.120 0.000 0.000 0.272 452 V C 0.579 176.678 176.094 0.009 0.000 1.043 452 V CA -0.062 62.261 62.300 0.038 0.000 0.915 452 V CB 0.833 32.674 31.823 0.030 0.000 0.988 452 V HN 0.936 nan 8.190 nan 0.000 0.466 453 T N 4.273 118.821 114.554 -0.010 0.000 2.909 453 T HA 0.422 4.772 4.350 0.000 0.000 0.299 453 T C 0.545 175.215 174.700 -0.049 0.000 1.073 453 T CA -0.651 61.437 62.100 -0.021 0.000 0.999 453 T CB 1.768 70.623 68.868 -0.021 0.000 1.098 453 T HN 0.658 nan 8.240 nan 0.000 0.477 454 R N 1.831 122.316 120.500 -0.025 0.000 2.334 454 R HA 0.204 4.544 4.340 0.000 0.000 0.216 454 R C 0.540 176.842 176.300 0.004 0.000 0.905 454 R CA -0.088 55.999 56.100 -0.020 0.000 1.064 454 R CB 0.223 30.534 30.300 0.019 0.000 1.046 454 R HN 0.467 nan 8.270 nan 0.000 0.508 455 N N 0.430 119.129 118.700 -0.001 0.000 2.392 455 N HA 0.049 4.789 4.740 0.000 0.000 0.283 455 N C 0.428 175.952 175.510 0.024 0.000 1.003 455 N CA -0.203 52.896 53.050 0.082 0.000 0.892 455 N CB 0.960 39.491 38.487 0.073 0.000 1.193 455 N HN 0.138 nan 8.380 nan 0.000 0.487 456 H N 2.084 121.174 119.070 0.033 0.000 2.326 456 H HA -0.113 4.443 4.556 0.000 0.000 0.301 456 H C 1.180 176.533 175.328 0.042 0.000 1.081 456 H CA 1.236 57.311 56.048 0.046 0.000 1.334 456 H CB 0.380 30.172 29.762 0.050 0.000 1.385 456 H HN 0.678 nan 8.280 nan 0.000 0.504 457 Q N 0.502 120.411 119.800 0.181 0.000 2.181 457 Q HA -0.135 4.205 4.340 0.000 0.000 0.205 457 Q C 1.861 177.915 176.000 0.091 0.000 0.980 457 Q CA 1.779 57.649 55.803 0.112 0.000 0.862 457 Q CB 0.191 28.980 28.738 0.085 0.000 0.905 457 Q HN 0.375 nan 8.270 nan 0.000 0.429 458 T N 0.019 114.619 114.554 0.077 0.000 2.698 458 T HA -0.056 4.294 4.350 0.000 0.000 0.260 458 T C 1.779 176.504 174.700 0.041 0.000 1.044 458 T CA 1.109 63.251 62.100 0.070 0.000 1.149 458 T CB -0.400 68.494 68.868 0.043 0.000 0.864 458 T HN 0.434 nan 8.240 nan 0.000 0.419 459 A N 1.983 124.796 122.820 -0.011 0.000 1.948 459 A HA -0.213 4.107 4.320 0.000 0.000 0.220 459 A C 2.368 179.858 177.584 -0.157 0.000 1.177 459 A CA 1.731 53.714 52.037 -0.090 0.000 0.636 459 A CB -0.541 18.397 19.000 -0.103 0.000 0.815 459 A HN 0.432 nan 8.150 nan 0.000 0.449 460 R N -0.683 119.796 120.500 -0.035 0.000 2.066 460 R HA -0.117 4.223 4.340 0.000 0.000 0.232 460 R C 2.287 178.617 176.300 0.050 0.000 1.131 460 R CA 1.641 57.750 56.100 0.014 0.000 0.955 460 R CB -0.349 30.006 30.300 0.093 0.000 0.851 460 R HN 0.740 nan 8.270 nan 0.000 0.432 461 Q N 0.179 120.029 119.800 0.084 0.000 2.472 461 Q HA 0.100 4.440 4.340 0.000 0.000 0.208 461 Q C 1.872 177.983 176.000 0.185 0.000 0.958 461 Q CA 0.701 56.587 55.803 0.138 0.000 0.932 461 Q CB 0.126 28.960 28.738 0.159 0.000 1.007 461 Q HN 0.298 nan 8.270 nan 0.000 0.508 462 A N 1.024 123.916 122.820 0.119 0.000 1.978 462 A HA -0.244 4.076 4.320 0.000 0.000 0.220 462 A C 1.382 179.098 177.584 0.220 0.000 1.170 462 A CA 1.523 53.672 52.037 0.186 0.000 0.636 462 A CB -0.825 18.202 19.000 0.046 0.000 0.810 462 A HN 0.476 nan 8.150 nan 0.000 0.448 463 H N -1.687 117.463 119.070 0.134 0.000 2.518 463 H HA -0.110 4.446 4.556 0.000 0.000 0.294 463 H C 1.421 176.770 175.328 0.036 0.000 1.083 463 H CA 0.811 56.905 56.048 0.077 0.000 1.264 463 H CB -0.021 29.763 29.762 0.035 0.000 1.370 463 H HN 0.355 nan 8.280 nan 0.000 0.560 464 L N 0.135 121.410 121.223 0.087 0.000 2.622 464 L HA -0.047 4.293 4.340 0.000 0.000 0.233 464 L C -0.524 176.066 176.870 -0.466 0.000 1.156 464 L CA 0.972 55.682 54.840 -0.216 0.000 0.866 464 L CB -0.280 41.530 42.059 -0.415 0.000 0.980 464 L HN 0.178 nan 8.230 nan 0.000 0.448 465 Y N -1.335 118.970 120.300 0.008 0.000 2.376 465 Y HA 0.482 5.032 4.550 0.000 0.000 0.340 465 Y C 0.580 176.510 175.900 0.049 0.000 0.965 465 Y CA -1.461 56.634 58.100 -0.009 0.000 1.078 465 Y CB 0.808 39.222 38.460 -0.077 0.000 1.193 465 Y HN -0.212 nan 8.280 nan 0.000 0.452 466 R N 1.654 122.263 120.500 0.182 0.000 2.488 466 R HA 0.282 4.622 4.340 0.000 0.000 0.317 466 R C 1.113 177.514 176.300 0.170 0.000 0.941 466 R CA 1.692 57.884 56.100 0.154 0.000 1.076 466 R CB -0.675 29.700 30.300 0.125 0.000 0.917 466 R HN 1.017 nan 8.270 nan 0.000 0.407 467 G N 3.716 112.615 108.800 0.166 0.000 2.232 467 G HA2 -0.258 3.702 3.960 0.000 0.000 0.226 467 G HA3 -0.258 3.702 3.960 0.000 0.000 0.226 467 G C 0.236 175.246 174.900 0.183 0.000 0.996 467 G CA -0.022 45.168 45.100 0.151 0.000 0.626 467 G HN 0.549 nan 8.290 nan 0.000 0.509 468 I N 0.718 121.416 120.570 0.213 0.000 2.441 468 I HA 0.509 4.679 4.170 0.000 0.000 0.287 468 I C -0.152 176.137 176.117 0.287 0.000 1.049 468 I CA -0.384 61.051 61.300 0.226 0.000 1.381 468 I CB 0.844 38.961 38.000 0.194 0.000 1.409 468 I HN 0.083 nan 8.210 nan 0.000 0.523 469 F N 9.287 129.315 119.950 0.131 0.000 2.552 469 F HA 0.470 4.997 4.527 0.000 0.000 0.369 469 F C -2.441 173.422 175.800 0.105 0.000 1.112 469 F CA -2.595 55.500 58.000 0.157 0.000 1.129 469 F CB 1.055 40.179 39.000 0.208 0.000 1.360 469 F HN 0.211 nan 8.300 nan 0.000 0.473 470 P HA 0.152 nan 4.420 nan 0.000 0.271 470 P C -0.930 176.268 177.300 -0.169 0.000 1.226 470 P CA 0.103 63.103 63.100 -0.166 0.000 0.765 470 P CB 1.600 33.117 31.700 -0.306 0.000 0.835 471 V N 5.002 124.924 119.914 0.013 0.000 2.448 471 V HA 0.258 4.378 4.120 0.000 0.000 0.295 471 V C 0.305 176.414 176.094 0.025 0.000 1.025 471 V CA -0.785 61.557 62.300 0.069 0.000 0.859 471 V CB 2.255 34.175 31.823 0.160 0.000 0.988 471 V HN 0.246 nan 8.190 nan 0.000 0.431 472 V N 3.971 123.899 119.914 0.024 0.000 2.427 472 V HA 0.314 4.434 4.120 0.000 0.000 0.286 472 V C 0.109 176.176 176.094 -0.045 0.000 1.034 472 V CA -0.453 61.809 62.300 -0.063 0.000 0.893 472 V CB 1.669 33.402 31.823 -0.150 0.000 0.982 472 V HN 1.031 nan 8.190 nan 0.000 0.452 473 C N 5.676 124.941 119.300 -0.058 0.000 2.285 473 C HA 0.446 4.906 4.460 0.000 0.000 0.335 473 C C 1.233 176.200 174.990 -0.038 0.000 1.267 473 C CA -0.526 58.472 59.018 -0.034 0.000 1.762 473 C CB -0.172 27.553 27.740 -0.025 0.000 2.365 473 C HN 1.029 nan 8.230 nan 0.000 0.527 474 K N 2.213 122.595 120.400 -0.029 0.000 2.358 474 K HA 0.149 4.469 4.320 0.000 0.000 0.197 474 K C -0.294 176.303 176.600 -0.004 0.000 1.025 474 K CA 0.065 56.344 56.287 -0.013 0.000 1.104 474 K CB 0.208 32.689 32.500 -0.030 0.000 0.855 474 K HN 0.731 nan 8.250 nan 0.000 0.531 475 D N 3.257 123.652 120.400 -0.009 0.000 2.351 475 D HA 0.052 4.692 4.640 0.000 0.000 0.251 475 D C -2.348 173.951 176.300 -0.002 0.000 1.137 475 D CA -1.454 52.541 54.000 -0.007 0.000 0.879 475 D CB 0.541 41.334 40.800 -0.013 0.000 1.181 475 D HN -0.022 nan 8.370 nan 0.000 0.448 476 P HA -0.068 nan 4.420 nan 0.000 0.267 476 P C -0.242 177.062 177.300 0.007 0.000 1.201 476 P CA -0.306 62.798 63.100 0.007 0.000 0.775 476 P CB 0.408 32.111 31.700 0.005 0.000 0.854 477 V N 2.615 122.539 119.914 0.017 0.000 2.999 477 V HA -0.029 4.091 4.120 0.000 0.000 0.307 477 V C 0.998 177.104 176.094 0.020 0.000 1.084 477 V CA 0.316 62.632 62.300 0.026 0.000 1.155 477 V CB -0.353 31.500 31.823 0.050 0.000 0.975 477 V HN 0.525 nan 8.190 nan 0.000 0.490 478 Q N 2.147 121.960 119.800 0.021 0.000 2.301 478 Q HA 0.371 4.711 4.340 0.000 0.000 0.267 478 Q C 0.856 176.877 176.000 0.036 0.000 1.035 478 Q CA -0.772 55.040 55.803 0.015 0.000 0.856 478 Q CB 1.967 30.699 28.738 -0.010 0.000 1.337 478 Q HN 0.711 nan 8.270 nan 0.000 0.450 479 E N 1.136 121.351 120.200 0.025 0.000 2.055 479 E HA -0.194 4.156 4.350 0.000 0.000 0.209 479 E C 0.258 176.887 176.600 0.048 0.000 1.036 479 E CA 1.609 58.027 56.400 0.029 0.000 0.849 479 E CB -0.085 29.624 29.700 0.014 0.000 0.767 479 E HN 0.636 nan 8.360 nan 0.000 0.461 480 A N 1.177 124.021 122.820 0.041 0.000 2.320 480 A HA 0.059 4.379 4.320 0.000 0.000 0.287 480 A C 0.627 178.272 177.584 0.102 0.000 1.181 480 A CA -0.476 51.596 52.037 0.059 0.000 0.831 480 A CB -0.044 18.967 19.000 0.018 0.000 1.102 480 A HN 0.534 nan 8.150 nan 0.000 0.513 481 W N 3.051 124.300 121.300 -0.084 0.000 2.318 481 W HA -0.318 4.342 4.660 -0.000 0.000 0.313 481 W C 1.780 178.239 176.519 -0.100 0.000 1.221 481 W CA 2.120 59.407 57.345 -0.097 0.000 1.266 481 W CB -0.132 29.247 29.460 -0.134 0.000 1.150 481 W HN 0.813 nan 8.180 nan 0.000 0.496 482 A N 0.987 123.769 122.820 -0.063 0.000 1.903 482 A HA -0.313 4.007 4.320 0.000 0.000 0.219 482 A C 1.777 179.242 177.584 -0.198 0.000 1.191 482 A CA 2.405 54.337 52.037 -0.175 0.000 0.638 482 A CB -1.149 17.798 19.000 -0.089 0.000 0.823 482 A HN 0.568 nan 8.150 nan 0.000 0.451 483 E N -0.949 119.174 120.200 -0.128 0.000 2.107 483 E HA -0.160 4.190 4.350 0.000 0.000 0.191 483 E C 1.692 178.201 176.600 -0.152 0.000 0.982 483 E CA 0.780 57.113 56.400 -0.112 0.000 0.809 483 E CB -0.216 29.447 29.700 -0.061 0.000 0.756 483 E HN 0.606 nan 8.360 nan 0.000 0.459 484 D N 0.909 121.195 120.400 -0.191 0.000 2.087 484 D HA -0.153 4.487 4.640 0.000 0.000 0.192 484 D C 2.039 178.146 176.300 -0.321 0.000 0.993 484 D CA 0.859 54.723 54.000 -0.226 0.000 0.828 484 D CB -0.216 40.433 40.800 -0.251 0.000 0.968 484 D HN -0.075 nan 8.370 nan 0.000 0.448 485 V N 0.649 120.240 119.914 -0.538 0.000 2.231 485 V HA -0.302 3.818 4.120 0.000 0.000 0.248 485 V C 1.870 177.797 176.094 -0.279 0.000 1.054 485 V CA 2.493 64.483 62.300 -0.516 0.000 1.015 485 V CB -0.580 30.841 31.823 -0.671 0.000 0.638 485 V HN 0.199 nan 8.190 nan 0.000 0.444 486 D N -0.529 119.733 120.400 -0.231 0.000 2.265 486 D HA -0.162 4.478 4.640 0.000 0.000 0.208 486 D C 1.887 178.125 176.300 -0.104 0.000 0.977 486 D CA 1.096 55.013 54.000 -0.139 0.000 0.871 486 D CB -0.140 40.594 40.800 -0.110 0.000 0.925 486 D HN 0.515 nan 8.370 nan 0.000 0.485 487 L N -0.280 120.873 121.223 -0.116 0.000 2.179 487 L HA 0.041 4.381 4.340 0.000 0.000 0.208 487 L C 1.981 178.813 176.870 -0.063 0.000 1.096 487 L CA 0.910 55.705 54.840 -0.076 0.000 0.779 487 L CB 0.106 42.122 42.059 -0.071 0.000 0.922 487 L HN -0.145 nan 8.230 nan 0.000 0.443 488 R N -0.611 119.835 120.500 -0.090 0.000 2.115 488 R HA -0.050 4.290 4.340 0.000 0.000 0.226 488 R C 2.142 178.421 176.300 -0.036 0.000 1.100 488 R CA 1.184 57.244 56.100 -0.066 0.000 0.980 488 R CB -0.171 30.070 30.300 -0.099 0.000 0.875 488 R HN 0.300 nan 8.270 nan 0.000 0.445 489 V N 1.729 121.613 119.914 -0.049 0.000 2.270 489 V HA -0.254 3.866 4.120 0.000 0.000 0.245 489 V C 1.845 177.947 176.094 0.014 0.000 1.043 489 V CA 1.674 63.962 62.300 -0.019 0.000 1.014 489 V CB -0.492 31.307 31.823 -0.039 0.000 0.645 489 V HN 0.382 nan 8.190 nan 0.000 0.447 490 N N 0.168 118.868 118.700 0.000 0.000 2.137 490 N HA -0.215 4.525 4.740 0.000 0.000 0.190 490 N C 1.788 177.319 175.510 0.035 0.000 1.017 490 N CA 1.747 54.807 53.050 0.018 0.000 0.859 490 N CB -0.343 38.145 38.487 0.002 0.000 1.002 490 N HN 0.373 nan 8.380 nan 0.000 0.428 491 L N 1.430 122.669 121.223 0.026 0.000 2.017 491 L HA -0.088 4.252 4.340 0.000 0.000 0.208 491 L C 2.298 179.212 176.870 0.073 0.000 1.073 491 L CA 1.762 56.626 54.840 0.039 0.000 0.745 491 L CB -0.889 41.187 42.059 0.028 0.000 0.894 491 L HN 0.098 nan 8.230 nan 0.000 0.432 492 A N -0.833 122.041 122.820 0.090 0.000 1.940 492 A HA -0.270 4.050 4.320 0.000 0.000 0.219 492 A C 2.341 180.041 177.584 0.194 0.000 1.176 492 A CA 2.313 54.439 52.037 0.148 0.000 0.631 492 A CB -0.660 18.425 19.000 0.143 0.000 0.814 492 A HN 0.560 nan 8.150 nan 0.000 0.446 493 M N -0.499 119.203 119.600 0.171 0.000 2.229 493 M HA -0.131 4.349 4.480 0.000 0.000 0.264 493 M C 1.668 178.061 176.300 0.154 0.000 1.063 493 M CA 1.668 57.114 55.300 0.243 0.000 1.114 493 M CB -0.299 32.399 32.600 0.164 0.000 1.387 493 M HN 0.578 nan 8.290 nan 0.000 0.420 494 N N -1.299 117.445 118.700 0.073 0.000 2.300 494 N HA -0.080 4.660 4.740 0.000 0.000 0.179 494 N C 1.333 176.818 175.510 -0.042 0.000 1.016 494 N CA 0.787 53.846 53.050 0.015 0.000 0.876 494 N CB 0.180 38.677 38.487 0.016 0.000 0.979 494 N HN 0.108 nan 8.380 nan 0.000 0.432 495 V N -0.027 119.873 119.914 -0.024 0.000 2.719 495 V HA 0.000 4.120 4.120 0.000 0.000 0.252 495 V C 2.133 178.056 176.094 -0.284 0.000 1.065 495 V CA 1.666 63.922 62.300 -0.073 0.000 1.086 495 V CB -0.465 31.393 31.823 0.059 0.000 0.700 495 V HN 0.400 nan 8.190 nan 0.000 0.467 496 G N -0.826 107.782 108.800 -0.321 0.000 2.492 496 G HA2 -0.128 3.832 3.960 0.000 0.000 0.214 496 G HA3 -0.128 3.832 3.960 0.000 0.000 0.214 496 G C 1.581 175.880 174.900 -1.001 0.000 1.147 496 G CA 0.195 44.822 45.100 -0.788 0.000 0.809 496 G HN 0.413 nan 8.290 nan 0.000 0.533 497 K N 0.203 120.228 120.400 -0.625 0.000 2.283 497 K HA 0.169 4.489 4.320 0.000 0.000 0.202 497 K C 2.512 178.927 176.600 -0.307 0.000 1.048 497 K CA 0.910 56.964 56.287 -0.388 0.000 0.948 497 K CB 0.002 32.423 32.500 -0.131 0.000 0.742 497 K HN 0.270 nan 8.250 nan 0.000 0.458 498 A N 0.200 122.825 122.820 -0.325 0.000 2.014 498 A HA 0.064 4.384 4.320 0.000 0.000 0.210 498 A C 1.687 179.073 177.584 -0.330 0.000 1.188 498 A CA 0.253 52.139 52.037 -0.252 0.000 0.731 498 A CB 0.096 18.992 19.000 -0.173 0.000 0.858 498 A HN 0.050 nan 8.150 nan 0.000 0.464 499 R N -0.626 119.538 120.500 -0.560 0.000 2.276 499 R HA 0.068 4.408 4.340 0.000 0.000 0.203 499 R C 1.089 176.999 176.300 -0.650 0.000 1.017 499 R CA 0.815 56.487 56.100 -0.713 0.000 1.010 499 R CB -0.251 29.275 30.300 -1.290 0.000 0.900 499 R HN 0.812 nan 8.270 nan 0.000 0.469 500 G N 0.711 109.183 108.800 -0.546 0.000 2.142 500 G HA2 -0.222 3.738 3.960 0.000 0.000 0.225 500 G HA3 -0.222 3.738 3.960 0.000 0.000 0.225 500 G C 0.404 175.256 174.900 -0.081 0.000 1.015 500 G CA -0.179 44.765 45.100 -0.260 0.000 0.716 500 G HN 0.203 nan 8.290 nan 0.000 0.508 501 F N -0.179 119.501 119.950 -0.449 0.000 2.259 501 F HA 0.361 4.888 4.527 0.000 0.000 0.298 501 F C 1.415 177.076 175.800 -0.231 0.000 1.088 501 F CA 0.660 58.417 58.000 -0.404 0.000 1.358 501 F CB -0.581 38.109 39.000 -0.516 0.000 1.040 501 F HN 0.424 nan 8.300 nan 0.000 0.505 502 F N -3.017 117.017 119.950 0.139 0.000 2.858 502 F HA 0.588 5.115 4.527 -0.000 0.000 0.319 502 F C -0.525 175.295 175.800 0.034 0.000 1.166 502 F CA -2.125 55.919 58.000 0.073 0.000 0.899 502 F CB 0.793 39.830 39.000 0.062 0.000 1.332 502 F HN -0.442 nan 8.300 nan 0.000 0.461 503 K N 0.128 120.707 120.400 0.300 0.000 2.092 503 K HA 0.439 4.759 4.320 0.000 0.000 0.256 503 K C 0.562 177.280 176.600 0.196 0.000 1.041 503 K CA -0.923 55.467 56.287 0.172 0.000 1.070 503 K CB 0.979 33.536 32.500 0.095 0.000 1.707 503 K HN 0.649 nan 8.250 nan 0.000 0.750 504 K N 0.498 120.963 120.400 0.109 0.000 2.186 504 K HA -0.005 4.315 4.320 0.000 0.000 0.202 504 K C 1.527 178.160 176.600 0.055 0.000 1.052 504 K CA 1.267 57.603 56.287 0.081 0.000 0.965 504 K CB -0.089 32.443 32.500 0.053 0.000 0.746 504 K HN 0.696 nan 8.250 nan 0.000 0.457 505 G N 1.063 109.892 108.800 0.049 0.000 2.623 505 G HA2 -0.069 3.891 3.960 0.000 0.000 0.214 505 G HA3 -0.069 3.891 3.960 0.000 0.000 0.214 505 G C 0.073 174.982 174.900 0.016 0.000 1.138 505 G CA -0.142 44.974 45.100 0.027 0.000 0.794 505 G HN 0.278 nan 8.290 nan 0.000 0.535 506 D N 0.449 120.867 120.400 0.031 0.000 2.478 506 D HA 0.164 4.804 4.640 0.000 0.000 0.234 506 D C 0.342 176.598 176.300 -0.074 0.000 1.154 506 D CA 0.287 54.287 54.000 0.000 0.000 0.874 506 D CB 1.900 42.734 40.800 0.057 0.000 1.198 506 D HN -0.080 nan 8.370 nan 0.000 0.455 507 V N 1.855 121.713 119.914 -0.092 0.000 2.532 507 V HA 0.451 4.571 4.120 0.000 0.000 0.295 507 V C 0.584 176.560 176.094 -0.197 0.000 1.041 507 V CA -0.630 61.600 62.300 -0.118 0.000 0.926 507 V CB 1.933 33.711 31.823 -0.075 0.000 0.992 507 V HN 0.243 nan 8.190 nan 0.000 0.457 508 V N 4.614 124.402 119.914 -0.211 0.000 3.007 508 V HA 0.520 4.640 4.120 0.000 0.000 0.311 508 V C -0.620 175.384 176.094 -0.149 0.000 1.120 508 V CA -0.556 61.593 62.300 -0.252 0.000 0.980 508 V CB 2.502 34.099 31.823 -0.378 0.000 1.033 508 V HN 0.695 nan 8.190 nan 0.000 0.429 509 I N 3.348 123.844 120.570 -0.123 0.000 2.371 509 I HA 0.368 4.538 4.170 0.000 0.000 0.282 509 I C -0.662 175.420 176.117 -0.058 0.000 1.031 509 I CA -0.519 60.732 61.300 -0.081 0.000 1.180 509 I CB 1.609 39.561 38.000 -0.080 0.000 1.336 509 I HN 0.271 nan 8.210 nan 0.000 0.467 510 V N 7.572 127.459 119.914 -0.045 0.000 2.465 510 V HA 0.390 4.510 4.120 0.000 0.000 0.279 510 V C 0.081 176.174 176.094 -0.002 0.000 1.045 510 V CA -0.482 61.804 62.300 -0.024 0.000 0.938 510 V CB 1.723 33.531 31.823 -0.025 0.000 0.986 510 V HN 0.482 nan 8.190 nan 0.000 0.467 511 L N 5.267 126.497 121.223 0.011 0.000 2.333 511 L HA 0.788 5.128 4.340 0.000 0.000 0.280 511 L C 0.155 177.046 176.870 0.035 0.000 1.004 511 L CA 0.004 54.862 54.840 0.031 0.000 0.820 511 L CB 2.156 44.239 42.059 0.041 0.000 1.247 511 L HN 0.960 nan 8.230 nan 0.000 0.416 512 T N -0.630 113.955 114.554 0.052 0.000 2.787 512 T HA 0.622 4.972 4.350 0.000 0.000 0.297 512 T C -0.227 174.539 174.700 0.111 0.000 1.221 512 T CA -0.721 61.414 62.100 0.058 0.000 1.006 512 T CB 1.602 70.479 68.868 0.016 0.000 1.328 512 T HN 0.553 nan 8.240 nan 0.000 0.509 513 G N -0.214 108.699 108.800 0.189 0.000 2.338 513 G HA2 0.380 4.340 3.960 0.000 0.000 0.298 513 G HA3 0.380 4.340 3.960 0.000 0.000 0.298 513 G C 0.503 175.639 174.900 0.395 0.000 1.140 513 G CA -0.847 44.399 45.100 0.243 0.000 0.860 513 G HN 0.809 nan 8.290 nan 0.000 0.470 514 W N 3.332 124.673 121.300 0.068 0.000 2.338 514 W HA -0.013 4.648 4.660 0.000 0.000 0.304 514 W C 0.129 176.761 176.519 0.188 0.000 1.212 514 W CA 0.722 58.124 57.345 0.095 0.000 1.264 514 W CB 0.327 29.776 29.460 -0.018 0.000 1.142 514 W HN 0.289 nan 8.180 nan 0.000 0.512 515 R N -0.897 119.557 120.500 -0.076 0.000 2.836 515 R HA 0.324 4.664 4.340 0.000 0.000 0.269 515 R C -2.508 173.112 176.300 -1.133 0.000 1.010 515 R CA -2.437 53.295 56.100 -0.613 0.000 0.930 515 R CB 0.508 30.564 30.300 -0.407 0.000 1.218 515 R HN -0.287 nan 8.270 nan 0.000 0.473 516 P HA 0.004 nan 4.420 nan 0.000 0.264 516 P C 0.137 176.962 177.300 -0.791 0.000 1.183 516 P CA 0.558 62.599 63.100 -1.766 0.000 0.763 516 P CB 0.184 31.279 31.700 -1.008 0.000 0.807 517 G N 2.658 111.126 108.800 -0.553 0.000 2.363 517 G HA2 -0.266 3.695 3.960 0.000 0.000 0.286 517 G HA3 -0.266 3.695 3.960 0.000 0.000 0.286 517 G C 0.929 175.704 174.900 -0.208 0.000 0.975 517 G CA 0.255 45.202 45.100 -0.255 0.000 1.309 517 G HN 0.474 nan 8.290 nan 0.000 0.491 518 S N -0.779 114.818 115.700 -0.173 0.000 2.470 518 S HA 0.403 4.873 4.470 0.000 0.000 0.222 518 S C 2.277 176.810 174.600 -0.112 0.000 1.024 518 S CA 1.663 59.772 58.200 -0.152 0.000 0.931 518 S CB 0.007 63.115 63.200 -0.153 0.000 0.791 518 S HN 2.275 nan 8.310 nan 0.000 0.513 519 G N 0.763 109.539 108.800 -0.041 0.000 2.339 519 G HA2 -0.141 3.819 3.960 0.000 0.000 0.209 519 G HA3 -0.141 3.819 3.960 0.000 0.000 0.209 519 G C -0.013 175.027 174.900 0.232 0.000 1.015 519 G CA 0.005 45.164 45.100 0.099 0.000 0.635 519 G HN 0.822 nan 8.290 nan 0.000 0.499 520 F N -0.387 119.584 119.950 0.035 0.000 2.719 520 F HA 0.639 5.166 4.527 0.000 0.000 0.309 520 F C -0.117 175.721 175.800 0.064 0.000 1.138 520 F CA -0.613 57.408 58.000 0.035 0.000 0.943 520 F CB 0.366 39.377 39.000 0.018 0.000 1.304 520 F HN 0.184 nan 8.300 nan 0.000 0.445 521 T N 2.107 116.733 114.554 0.119 0.000 2.800 521 T HA 0.078 4.428 4.350 0.000 0.000 0.266 521 T C 0.822 175.530 174.700 0.014 0.000 0.939 521 T CA 0.062 62.193 62.100 0.053 0.000 1.199 521 T CB -0.570 68.374 68.868 0.128 0.000 0.899 521 T HN 0.736 nan 8.240 nan 0.000 0.555 522 N N 1.502 120.040 118.700 -0.270 0.000 2.299 522 N HA -0.023 4.717 4.740 0.000 0.000 0.187 522 N C -0.323 175.167 175.510 -0.035 0.000 1.099 522 N CA -0.317 52.569 53.050 -0.273 0.000 0.867 522 N CB 0.539 38.591 38.487 -0.724 0.000 0.974 522 N HN 0.380 nan 8.380 nan 0.000 0.477 523 T N 1.778 116.351 114.554 0.031 0.000 2.792 523 T HA 0.370 4.720 4.350 0.000 0.000 0.280 523 T C -0.747 173.990 174.700 0.062 0.000 0.990 523 T CA -0.596 61.548 62.100 0.073 0.000 0.960 523 T CB 1.833 70.832 68.868 0.218 0.000 0.939 523 T HN 0.067 nan 8.240 nan 0.000 0.439 524 M N 4.620 124.241 119.600 0.035 0.000 2.321 524 M HA 0.596 5.076 4.480 0.000 0.000 0.315 524 M C -1.374 174.931 176.300 0.008 0.000 1.052 524 M CA -0.587 54.724 55.300 0.019 0.000 0.936 524 M CB 1.486 34.089 32.600 0.005 0.000 1.639 524 M HN 0.748 nan 8.290 nan 0.000 0.433 525 R N 2.594 123.095 120.500 0.002 0.000 2.774 525 R HA 0.724 5.064 4.340 0.000 0.000 0.272 525 R C -1.606 174.678 176.300 -0.026 0.000 1.000 525 R CA -1.085 55.011 56.100 -0.007 0.000 0.906 525 R CB 1.675 31.981 30.300 0.009 0.000 1.227 525 R HN 0.362 nan 8.270 nan 0.000 0.468 526 V N 2.436 122.331 119.914 -0.031 0.000 2.318 526 V HA 0.350 4.470 4.120 0.000 0.000 0.271 526 V C -0.562 175.506 176.094 -0.043 0.000 1.030 526 V CA -0.460 61.813 62.300 -0.044 0.000 0.844 526 V CB 1.252 33.050 31.823 -0.042 0.000 1.015 526 V HN 0.510 nan 8.190 nan 0.000 0.460 527 V N 8.129 128.008 119.914 -0.059 0.000 2.680 527 V HA 0.550 4.670 4.120 0.000 0.000 0.309 527 V C -2.426 173.621 176.094 -0.077 0.000 1.052 527 V CA -2.037 60.229 62.300 -0.056 0.000 0.908 527 V CB 2.735 34.527 31.823 -0.052 0.000 1.001 527 V HN 0.645 nan 8.190 nan 0.000 0.431 528 P HA 0.298 nan 4.420 nan 0.000 0.292 528 P C -0.490 176.777 177.300 -0.053 0.000 1.287 528 P CA -0.355 62.711 63.100 -0.057 0.000 0.800 528 P CB 1.125 32.806 31.700 -0.031 0.000 0.945 529 V N 6.190 126.063 119.914 -0.069 0.000 2.644 529 V HA -0.005 4.115 4.120 0.000 0.000 0.305 529 V C -1.476 174.631 176.094 0.022 0.000 1.053 529 V CA -0.338 61.948 62.300 -0.023 0.000 1.186 529 V CB -0.700 31.136 31.823 0.021 0.000 0.895 529 V HN 0.604 nan 8.190 nan 0.000 0.490 530 P HA 0.000 nan 4.420 nan 0.000 0.216 530 P CA 0.000 63.119 63.100 0.031 0.000 0.800 530 P CB 0.000 31.715 31.700 0.026 0.000 0.726