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 2z8e_1_B DATA FIRST_RESID 36 DATA SEQUENCE TDDGGVVNIT YMHRLPDSEG MTLVNDIVAK WNKQHPDIQV KATKFDGKAS DATA SEQUENCE DMIKKLETDV KSGEAPDLAQ VGYAELPEVF TKGLLQDVTQ YAEQYKNDFA DATA SEQUENCE SGPYSLVQVG GKAYGLPQDT GPLVYFYNKA EFEKLGITEI PQTADEFIAA DATA SEQUENCE AKTAAAAGKY IMSYQPDEAG NMISGLAGAS GGWYKVKGDS WVVNTETDGS DATA SEQUENCE KATADFYQQL LDAKAATTNP RWDPSFDASI KDGSLIGTVA AAWEAPLFMT DATA SEQUENCE SSGGTGSGEW QVAQLGDWFG NAGKTGPDGG SAVAVLKNSK HPKEAMEFLD DATA SEQUENCE WFNTQVPDLV SQGLVPAATT EDAETPSEWS TFFGGQDIMK EFKTANNNMG DATA SEQUENCE DFTYMPGFSA VAAKMNETAA KATXXXGKVA DIFSDAQTTS VDTLKNFGLS DATA SEQUENCE VS 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 36 T HA 0.000 nan 4.350 nan 0.000 0.228 36 T C 0.000 174.725 174.700 0.042 0.000 1.109 36 T CA 0.000 62.119 62.100 0.032 0.000 1.349 36 T CB 0.000 68.886 68.868 0.030 0.000 0.612 37 D N 2.871 123.297 120.400 0.043 0.000 2.357 37 D HA 0.406 5.036 4.640 -0.015 0.000 0.242 37 D C -0.037 176.300 176.300 0.063 0.000 1.153 37 D CA 0.052 54.084 54.000 0.053 0.000 0.918 37 D CB 0.540 41.366 40.800 0.045 0.000 1.181 37 D HN 0.278 nan 8.370 nan 0.000 0.435 38 D N -0.434 120.016 120.400 0.083 0.000 2.364 38 D HA 0.214 4.844 4.640 -0.015 0.000 0.236 38 D C 0.789 177.120 176.300 0.051 0.000 1.221 38 D CA 0.076 54.135 54.000 0.099 0.000 0.891 38 D CB 0.287 41.149 40.800 0.103 0.000 1.190 38 D HN 0.299 nan 8.370 nan 0.000 0.449 39 G N -0.607 108.219 108.800 0.043 0.000 2.664 39 G HA2 0.275 4.226 3.960 -0.015 0.000 0.242 39 G HA3 0.275 4.226 3.960 -0.015 0.000 0.242 39 G C 1.308 176.205 174.900 -0.005 0.000 1.225 39 G CA -0.138 44.972 45.100 0.017 0.000 0.849 39 G HN 0.420 nan 8.290 nan 0.000 0.581 40 G N -0.892 107.904 108.800 -0.006 0.000 2.547 40 G HA2 -0.098 3.853 3.960 -0.015 0.000 0.221 40 G HA3 -0.098 3.853 3.960 -0.015 0.000 0.221 40 G C 0.538 175.423 174.900 -0.026 0.000 1.140 40 G CA 1.335 46.427 45.100 -0.013 0.000 0.760 40 G HN 0.716 nan 8.290 nan 0.000 0.583 41 V N 0.774 120.666 119.914 -0.037 0.000 2.376 41 V HA 0.424 4.535 4.120 -0.015 0.000 0.287 41 V C -0.322 175.716 176.094 -0.094 0.000 1.015 41 V CA -0.809 61.460 62.300 -0.051 0.000 0.834 41 V CB 1.866 33.666 31.823 -0.038 0.000 1.001 41 V HN 0.015 nan 8.190 nan 0.000 0.428 42 V N 5.309 125.135 119.914 -0.146 0.000 2.509 42 V HA 0.397 4.508 4.120 -0.015 0.000 0.284 42 V C 0.157 176.149 176.094 -0.171 0.000 1.047 42 V CA -0.538 61.586 62.300 -0.292 0.000 0.952 42 V CB 1.592 33.132 31.823 -0.472 0.000 0.988 42 V HN 0.839 nan 8.190 nan 0.000 0.469 43 N N 4.940 123.551 118.700 -0.148 0.000 2.392 43 N HA 0.514 5.245 4.740 -0.015 0.000 0.283 43 N C -1.173 174.293 175.510 -0.073 0.000 1.003 43 N CA -0.517 52.483 53.050 -0.082 0.000 0.892 43 N CB 2.269 40.728 38.487 -0.047 0.000 1.193 43 N HN 0.359 nan 8.380 nan 0.000 0.487 44 I N 1.509 122.021 120.570 -0.098 0.000 2.530 44 I HA 0.341 4.502 4.170 -0.015 0.000 0.297 44 I C 0.623 176.672 176.117 -0.114 0.000 1.011 44 I CA -0.587 60.647 61.300 -0.110 0.000 1.107 44 I CB 1.683 39.561 38.000 -0.202 0.000 1.285 44 I HN 0.417 nan 8.210 nan 0.000 0.436 45 T N 2.415 116.934 114.554 -0.059 0.000 2.863 45 T HA 0.596 4.937 4.350 -0.015 0.000 0.285 45 T C -1.133 173.597 174.700 0.049 0.000 1.009 45 T CA -0.712 61.375 62.100 -0.022 0.000 0.989 45 T CB 2.224 71.088 68.868 -0.006 0.000 1.004 45 T HN 0.391 nan 8.240 nan 0.000 0.455 46 Y N 3.216 123.455 120.300 -0.101 0.000 2.322 46 Y HA 0.587 5.128 4.550 -0.015 0.000 0.324 46 Y C -1.095 174.793 175.900 -0.021 0.000 1.027 46 Y CA -2.346 55.711 58.100 -0.071 0.000 1.179 46 Y CB 1.667 40.063 38.460 -0.106 0.000 1.136 46 Y HN 0.968 nan 8.280 nan 0.000 0.449 47 M N 7.707 127.353 119.600 0.077 0.000 2.209 47 M HA 0.402 4.873 4.480 -0.015 0.000 0.355 47 M C -1.385 174.776 176.300 -0.232 0.000 1.171 47 M CA -0.251 54.965 55.300 -0.140 0.000 1.069 47 M CB 0.612 33.164 32.600 -0.079 0.000 1.622 47 M HN 0.972 nan 8.290 nan 0.000 0.459 48 H N 2.274 121.099 119.070 -0.409 0.000 2.949 48 H HA 0.651 5.198 4.556 -0.015 0.000 0.356 48 H C -1.181 174.048 175.328 -0.166 0.000 1.212 48 H CA -1.203 54.632 56.048 -0.355 0.000 1.136 48 H CB 0.979 30.355 29.762 -0.644 0.000 1.869 48 H HN 0.651 nan 8.280 nan 0.000 0.556 49 R N 1.706 122.189 120.500 -0.028 0.000 2.698 49 R HA 0.361 4.692 4.340 -0.015 0.000 0.422 49 R C -0.929 175.388 176.300 0.028 0.000 1.073 49 R CA -0.528 55.551 56.100 -0.035 0.000 1.054 49 R CB -0.224 30.042 30.300 -0.057 0.000 1.373 49 R HN 0.354 nan 8.270 nan 0.000 0.593 50 L N 1.916 123.283 121.223 0.241 0.000 2.461 50 L HA 0.190 4.521 4.340 -0.015 0.000 0.272 50 L C -1.015 175.923 176.870 0.113 0.000 1.197 50 L CA -1.879 53.043 54.840 0.138 0.000 0.836 50 L CB 0.548 42.669 42.059 0.103 0.000 1.105 50 L HN -0.027 nan 8.230 nan 0.000 0.477 51 P HA -0.182 nan 4.420 nan 0.000 0.216 51 P C 0.065 177.407 177.300 0.069 0.000 1.150 51 P CA 0.896 64.022 63.100 0.044 0.000 0.837 51 P CB 0.027 31.765 31.700 0.064 0.000 0.786 52 D N -0.582 119.876 120.400 0.096 0.000 2.692 52 D HA -0.111 4.520 4.640 -0.015 0.000 0.233 52 D C -0.440 175.905 176.300 0.075 0.000 1.172 52 D CA 0.800 54.857 54.000 0.095 0.000 0.636 52 D CB -1.591 39.276 40.800 0.112 0.000 1.028 52 D HN 0.216 nan 8.370 nan 0.000 0.419 53 S N 0.028 115.776 115.700 0.080 0.000 2.617 53 S HA 0.230 4.691 4.470 -0.015 0.000 0.269 53 S C 0.530 175.174 174.600 0.074 0.000 1.292 53 S CA -0.795 57.447 58.200 0.070 0.000 1.010 53 S CB 1.666 64.911 63.200 0.075 0.000 0.944 53 S HN 0.259 nan 8.310 nan 0.000 0.536 54 E N 0.525 120.762 120.200 0.062 0.000 2.652 54 E HA 0.287 4.628 4.350 -0.015 0.000 0.255 54 E C 1.217 177.862 176.600 0.076 0.000 0.952 54 E CA 1.452 57.889 56.400 0.061 0.000 0.947 54 E CB -0.445 29.285 29.700 0.049 0.000 0.912 54 E HN 0.838 nan 8.360 nan 0.000 0.489 55 G N 3.529 112.375 108.800 0.077 0.000 2.258 55 G HA2 -0.288 3.663 3.960 -0.015 0.000 0.233 55 G HA3 -0.288 3.663 3.960 -0.015 0.000 0.233 55 G C 0.397 175.358 174.900 0.101 0.000 1.006 55 G CA 0.219 45.372 45.100 0.089 0.000 0.620 55 G HN 0.500 nan 8.290 nan 0.000 0.511 56 M N 1.526 121.191 119.600 0.109 0.000 2.202 56 M HA 0.384 4.854 4.480 -0.015 0.000 0.316 56 M C 0.498 176.846 176.300 0.080 0.000 1.138 56 M CA 0.324 55.690 55.300 0.110 0.000 1.151 56 M CB 0.482 33.156 32.600 0.124 0.000 1.422 56 M HN 0.056 nan 8.290 nan 0.000 0.471 57 T N 3.534 118.125 114.554 0.063 0.000 2.743 57 T HA 0.357 4.698 4.350 -0.015 0.000 0.290 57 T C 0.166 174.906 174.700 0.067 0.000 0.908 57 T CA -0.344 61.787 62.100 0.051 0.000 1.092 57 T CB -0.465 68.414 68.868 0.018 0.000 0.882 57 T HN 0.360 nan 8.240 nan 0.000 0.531 58 L N 3.381 124.654 121.223 0.082 0.000 2.439 58 L HA 0.149 4.480 4.340 -0.015 0.000 0.269 58 L C 1.954 178.894 176.870 0.117 0.000 1.179 58 L CA -0.611 54.285 54.840 0.093 0.000 0.828 58 L CB 0.411 42.525 42.059 0.091 0.000 1.106 58 L HN 0.410 nan 8.230 nan 0.000 0.467 59 V N 2.253 122.228 119.914 0.101 0.000 2.324 59 V HA -0.332 3.779 4.120 -0.015 0.000 0.250 59 V C 1.931 178.159 176.094 0.222 0.000 1.060 59 V CA 2.471 64.856 62.300 0.141 0.000 1.042 59 V CB -0.828 30.852 31.823 -0.238 0.000 0.650 59 V HN 0.829 nan 8.190 nan 0.000 0.450 60 N N -0.191 118.606 118.700 0.163 0.000 2.223 60 N HA -0.172 4.558 4.740 -0.015 0.000 0.185 60 N C 1.443 177.065 175.510 0.185 0.000 1.016 60 N CA 1.232 54.380 53.050 0.164 0.000 0.863 60 N CB -0.148 38.409 38.487 0.117 0.000 0.983 60 N HN 0.514 nan 8.380 nan 0.000 0.429 61 D N 0.898 121.399 120.400 0.170 0.000 2.144 61 D HA -0.060 4.571 4.640 -0.015 0.000 0.200 61 D C 1.911 178.350 176.300 0.233 0.000 0.978 61 D CA 0.725 54.825 54.000 0.168 0.000 0.833 61 D CB -0.063 40.811 40.800 0.123 0.000 0.961 61 D HN 0.343 nan 8.370 nan 0.000 0.470 62 I N 0.378 121.117 120.570 0.281 0.000 2.202 62 I HA -0.195 3.966 4.170 -0.015 0.000 0.242 62 I C 2.458 178.955 176.117 0.633 0.000 1.091 62 I CA 0.529 62.058 61.300 0.382 0.000 1.368 62 I CB -0.190 37.959 38.000 0.249 0.000 1.058 62 I HN -0.146 nan 8.210 nan 0.000 0.410 63 V N 1.156 121.433 119.914 0.604 0.000 2.407 63 V HA -0.283 3.828 4.120 -0.015 0.000 0.248 63 V C 2.751 179.098 176.094 0.422 0.000 1.055 63 V CA 1.907 64.564 62.300 0.595 0.000 1.049 63 V CB -0.936 31.116 31.823 0.383 0.000 0.662 63 V HN 0.496 nan 8.190 nan 0.000 0.455 64 A N -0.252 122.750 122.820 0.303 0.000 1.940 64 A HA -0.266 4.045 4.320 -0.015 0.000 0.219 64 A C 2.283 179.982 177.584 0.192 0.000 1.176 64 A CA 2.026 54.185 52.037 0.203 0.000 0.631 64 A CB -0.421 18.670 19.000 0.152 0.000 0.814 64 A HN 0.563 nan 8.150 nan 0.000 0.446 65 K N -1.257 119.306 120.400 0.272 0.000 2.057 65 K HA -0.178 4.133 4.320 -0.015 0.000 0.207 65 K C 1.994 178.657 176.600 0.105 0.000 1.049 65 K CA 1.436 57.864 56.287 0.236 0.000 0.931 65 K CB -0.308 32.433 32.500 0.401 0.000 0.714 65 K HN 0.831 nan 8.250 nan 0.000 0.440 66 W N 2.710 123.935 121.300 -0.124 0.000 2.355 66 W HA -0.200 4.451 4.660 -0.015 0.000 0.309 66 W C 1.258 177.699 176.519 -0.130 0.000 1.206 66 W CA 1.406 58.493 57.345 -0.430 0.000 1.284 66 W CB -0.390 28.806 29.460 -0.439 0.000 1.145 66 W HN 0.106 nan 8.180 nan 0.000 0.502 67 N N 1.099 119.843 118.700 0.074 0.000 2.104 67 N HA -0.225 4.506 4.740 -0.015 0.000 0.190 67 N C 1.742 177.168 175.510 -0.141 0.000 1.024 67 N CA 2.070 55.114 53.050 -0.009 0.000 0.853 67 N CB -0.866 37.675 38.487 0.091 0.000 1.008 67 N HN 0.268 nan 8.380 nan 0.000 0.424 68 K N 1.011 121.345 120.400 -0.109 0.000 2.063 68 K HA -0.136 4.175 4.320 -0.015 0.000 0.208 68 K C 1.726 178.169 176.600 -0.263 0.000 1.048 68 K CA 1.334 57.539 56.287 -0.136 0.000 0.928 68 K CB 0.067 32.524 32.500 -0.072 0.000 0.713 68 K HN 0.305 nan 8.250 nan 0.000 0.442 69 Q N -1.241 118.304 119.800 -0.426 0.000 2.331 69 Q HA -0.037 4.294 4.340 -0.015 0.000 0.203 69 Q C -0.008 175.367 176.000 -1.042 0.000 0.944 69 Q CA 0.608 55.996 55.803 -0.691 0.000 0.892 69 Q CB 0.418 28.659 28.738 -0.830 0.000 0.983 69 Q HN 0.365 nan 8.270 nan 0.000 0.482 70 H N 0.100 118.790 119.070 -0.633 0.000 2.423 70 H HA 0.158 4.704 4.556 -0.015 0.000 0.237 70 H C -1.900 173.226 175.328 -0.337 0.000 1.391 70 H CA -1.872 53.809 56.048 -0.612 0.000 1.453 70 H CB 1.095 30.179 29.762 -1.130 0.000 1.484 70 H HN 0.102 nan 8.280 nan 0.000 0.505 71 P HA -0.131 nan 4.420 nan 0.000 0.225 71 P C 1.019 178.292 177.300 -0.046 0.000 1.148 71 P CA 0.960 64.007 63.100 -0.089 0.000 0.779 71 P CB 0.400 32.047 31.700 -0.089 0.000 0.780 72 D N -0.292 120.091 120.400 -0.029 0.000 2.323 72 D HA -0.039 4.592 4.640 -0.015 0.000 0.209 72 D C 0.716 177.023 176.300 0.011 0.000 0.973 72 D CA 0.389 54.385 54.000 -0.006 0.000 0.874 72 D CB -0.025 40.781 40.800 0.011 0.000 0.930 72 D HN 0.268 nan 8.370 nan 0.000 0.521 73 I N 1.549 122.155 120.570 0.061 0.000 2.649 73 I HA 0.073 4.234 4.170 -0.015 0.000 0.275 73 I C -0.683 175.571 176.117 0.228 0.000 1.153 73 I CA -0.549 60.838 61.300 0.146 0.000 1.069 73 I CB 1.502 39.689 38.000 0.312 0.000 1.227 73 I HN -0.262 nan 8.210 nan 0.000 0.505 74 Q N 4.325 124.170 119.800 0.076 0.000 2.243 74 Q HA 0.571 4.902 4.340 -0.015 0.000 0.252 74 Q C -0.579 175.406 176.000 -0.025 0.000 0.909 74 Q CA -0.465 55.373 55.803 0.058 0.000 0.922 74 Q CB 3.167 31.909 28.738 0.007 0.000 1.215 74 Q HN 0.313 nan 8.270 nan 0.000 0.427 75 V N 2.588 122.469 119.914 -0.056 0.000 2.555 75 V HA 0.413 4.524 4.120 -0.015 0.000 0.302 75 V C -0.349 175.667 176.094 -0.130 0.000 1.038 75 V CA -0.852 61.293 62.300 -0.258 0.000 0.887 75 V CB 2.023 33.373 31.823 -0.788 0.000 0.991 75 V HN 0.567 nan 8.190 nan 0.000 0.434 76 K N 3.536 123.869 120.400 -0.113 0.000 2.413 76 K HA 0.811 5.122 4.320 -0.015 0.000 0.257 76 K C -0.655 175.927 176.600 -0.031 0.000 0.946 76 K CA -0.113 56.147 56.287 -0.044 0.000 0.823 76 K CB 1.615 34.098 32.500 -0.029 0.000 1.109 76 K HN 0.878 nan 8.250 nan 0.000 0.427 77 A N 2.959 125.781 122.820 0.003 0.000 2.337 77 A HA 0.747 5.058 4.320 -0.015 0.000 0.329 77 A C -0.901 176.685 177.584 0.003 0.000 1.146 77 A CA -0.573 51.465 52.037 0.003 0.000 0.800 77 A CB 1.233 20.235 19.000 0.004 0.000 1.220 77 A HN 0.689 nan 8.150 nan 0.000 0.472 78 T N 1.722 116.233 114.554 -0.072 0.000 2.881 78 T HA 0.349 4.690 4.350 -0.015 0.000 0.290 78 T C -0.431 174.002 174.700 -0.446 0.000 1.000 78 T CA -0.578 61.435 62.100 -0.144 0.000 0.978 78 T CB 1.313 70.118 68.868 -0.105 0.000 0.997 78 T HN 0.648 nan 8.240 nan 0.000 0.443 79 K N 3.072 123.174 120.400 -0.496 0.000 2.349 79 K HA 0.257 4.568 4.320 -0.015 0.000 0.289 79 K C -0.193 176.229 176.600 -0.298 0.000 1.064 79 K CA -0.573 55.308 56.287 -0.677 0.000 0.947 79 K CB 0.220 32.500 32.500 -0.366 0.000 1.007 79 K HN 0.489 nan 8.250 nan 0.000 0.478 80 F N 4.608 124.320 119.950 -0.395 0.000 2.604 80 F HA -0.125 4.393 4.527 -0.015 0.000 0.393 80 F C 0.915 176.598 175.800 -0.194 0.000 1.043 80 F CA 0.549 58.400 58.000 -0.247 0.000 1.227 80 F CB 0.464 39.331 39.000 -0.222 0.000 1.016 80 F HN 0.726 nan 8.300 nan 0.000 0.556 81 D N 3.839 123.743 120.400 -0.826 0.000 2.317 81 D HA 0.023 4.654 4.640 -0.015 0.000 0.211 81 D C 1.035 176.833 176.300 -0.836 0.000 0.966 81 D CA 0.895 54.486 54.000 -0.682 0.000 0.876 81 D CB 0.195 40.727 40.800 -0.448 0.000 0.927 81 D HN 0.666 nan 8.370 nan 0.000 0.519 82 G N 0.097 107.941 108.800 -1.593 0.000 2.828 82 G HA2 0.254 4.205 3.960 -0.015 0.000 0.244 82 G HA3 0.254 4.205 3.960 -0.015 0.000 0.244 82 G C -0.321 174.376 174.900 -0.339 0.000 1.365 82 G CA -0.504 44.085 45.100 -0.852 0.000 1.041 82 G HN -0.050 nan 8.290 nan 0.000 0.560 83 K N -0.261 120.113 120.400 -0.045 0.000 2.270 83 K HA 0.447 4.757 4.320 -0.015 0.000 0.276 83 K C 1.438 178.108 176.600 0.118 0.000 1.023 83 K CA 0.197 56.476 56.287 -0.013 0.000 0.955 83 K CB 1.235 33.715 32.500 -0.033 0.000 0.975 83 K HN 0.338 nan 8.250 nan 0.000 0.471 84 A N 2.671 125.469 122.820 -0.036 0.000 1.917 84 A HA -0.218 4.093 4.320 -0.015 0.000 0.219 84 A C 1.972 179.512 177.584 -0.073 0.000 1.182 84 A CA 2.407 54.407 52.037 -0.062 0.000 0.633 84 A CB -0.987 17.892 19.000 -0.201 0.000 0.819 84 A HN 0.912 nan 8.150 nan 0.000 0.448 85 S N -0.715 114.949 115.700 -0.059 0.000 2.515 85 S HA -0.083 4.378 4.470 -0.015 0.000 0.231 85 S C 0.904 175.467 174.600 -0.063 0.000 0.987 85 S CA 1.152 59.314 58.200 -0.064 0.000 0.936 85 S CB -0.260 62.916 63.200 -0.039 0.000 0.766 85 S HN 0.505 nan 8.310 nan 0.000 0.528 86 D N 0.925 121.322 120.400 -0.005 0.000 2.349 86 D HA 0.171 4.802 4.640 -0.015 0.000 0.215 86 D C 1.475 177.614 176.300 -0.269 0.000 1.016 86 D CA 0.200 54.203 54.000 0.005 0.000 0.870 86 D CB -0.187 40.728 40.800 0.192 0.000 0.917 86 D HN 0.466 nan 8.370 nan 0.000 0.524 87 M N 0.722 119.959 119.600 -0.606 0.000 2.080 87 M HA -0.154 4.317 4.480 -0.015 0.000 0.260 87 M C 2.008 177.942 176.300 -0.609 0.000 1.068 87 M CA 1.542 56.127 55.300 -1.192 0.000 1.109 87 M CB -0.084 31.908 32.600 -1.014 0.000 1.342 87 M HN 0.064 nan 8.290 nan 0.000 0.405 88 I N -2.136 118.227 120.570 -0.344 0.000 2.756 88 I HA -0.193 3.968 4.170 -0.015 0.000 0.262 88 I C 1.696 177.718 176.117 -0.159 0.000 1.225 88 I CA 1.214 62.386 61.300 -0.212 0.000 1.472 88 I CB -0.557 37.363 38.000 -0.134 0.000 1.094 88 I HN 0.246 nan 8.210 nan 0.000 0.454 89 K N 1.784 122.091 120.400 -0.154 0.000 2.031 89 K HA -0.133 4.177 4.320 -0.015 0.000 0.205 89 K C 2.224 178.769 176.600 -0.092 0.000 1.049 89 K CA 1.517 57.749 56.287 -0.091 0.000 0.939 89 K CB -0.158 32.312 32.500 -0.051 0.000 0.717 89 K HN 0.304 nan 8.250 nan 0.000 0.438 90 K N 1.563 121.883 120.400 -0.134 0.000 2.097 90 K HA -0.097 4.213 4.320 -0.015 0.000 0.206 90 K C 2.029 178.568 176.600 -0.101 0.000 1.049 90 K CA 0.931 57.169 56.287 -0.081 0.000 0.933 90 K CB -0.046 32.449 32.500 -0.009 0.000 0.717 90 K HN 0.022 nan 8.250 nan 0.000 0.442 91 L N 0.839 121.966 121.223 -0.161 0.000 2.046 91 L HA -0.194 4.137 4.340 -0.015 0.000 0.208 91 L C 2.697 179.517 176.870 -0.083 0.000 1.077 91 L CA 1.768 56.536 54.840 -0.120 0.000 0.747 91 L CB -0.560 41.417 42.059 -0.137 0.000 0.896 91 L HN 0.438 nan 8.230 nan 0.000 0.432 92 E N -0.098 120.051 120.200 -0.084 0.000 2.051 92 E HA -0.215 4.126 4.350 -0.015 0.000 0.192 92 E C 1.981 178.546 176.600 -0.060 0.000 0.991 92 E CA 1.898 58.255 56.400 -0.071 0.000 0.799 92 E CB 0.060 29.716 29.700 -0.073 0.000 0.748 92 E HN 0.358 nan 8.360 nan 0.000 0.449 93 T N 1.111 115.633 114.554 -0.053 0.000 2.746 93 T HA -0.144 4.197 4.350 -0.015 0.000 0.267 93 T C 1.202 175.881 174.700 -0.034 0.000 1.039 93 T CA 1.436 63.513 62.100 -0.039 0.000 1.142 93 T CB -0.331 68.521 68.868 -0.027 0.000 0.866 93 T HN 0.227 nan 8.240 nan 0.000 0.444 94 D N 0.694 121.073 120.400 -0.035 0.000 2.117 94 D HA -0.042 4.589 4.640 -0.015 0.000 0.198 94 D C 2.280 178.563 176.300 -0.030 0.000 0.982 94 D CA 0.602 54.585 54.000 -0.028 0.000 0.828 94 D CB -0.548 40.234 40.800 -0.029 0.000 0.967 94 D HN 0.194 nan 8.370 nan 0.000 0.464 95 V N 1.322 121.214 119.914 -0.037 0.000 2.343 95 V HA -0.240 3.871 4.120 -0.015 0.000 0.247 95 V C 2.357 178.429 176.094 -0.035 0.000 1.051 95 V CA 1.522 63.801 62.300 -0.035 0.000 1.036 95 V CB -0.341 31.456 31.823 -0.043 0.000 0.654 95 V HN 0.194 nan 8.190 nan 0.000 0.451 96 K N 0.869 121.245 120.400 -0.040 0.000 2.032 96 K HA -0.170 4.141 4.320 -0.015 0.000 0.209 96 K C 2.209 178.790 176.600 -0.030 0.000 1.048 96 K CA 1.944 58.208 56.287 -0.039 0.000 0.927 96 K CB -0.409 32.065 32.500 -0.042 0.000 0.712 96 K HN 0.636 nan 8.250 nan 0.000 0.441 97 S N -0.480 115.204 115.700 -0.026 0.000 2.603 97 S HA 0.094 4.555 4.470 -0.015 0.000 0.220 97 S C 1.171 175.760 174.600 -0.018 0.000 0.967 97 S CA 0.391 58.578 58.200 -0.021 0.000 0.920 97 S CB 0.246 63.435 63.200 -0.019 0.000 0.773 97 S HN 0.451 nan 8.310 nan 0.000 0.529 98 G N 1.162 109.951 108.800 -0.019 0.000 2.221 98 G HA2 -0.240 3.711 3.960 -0.015 0.000 0.265 98 G HA3 -0.240 3.711 3.960 -0.015 0.000 0.265 98 G C -0.009 174.884 174.900 -0.012 0.000 1.041 98 G CA 0.350 45.441 45.100 -0.015 0.000 0.807 98 G HN 0.637 nan 8.290 nan 0.000 0.502 99 E N -0.429 119.763 120.200 -0.013 0.000 2.789 99 E HA 0.511 4.852 4.350 -0.015 0.000 0.208 99 E C 1.076 177.670 176.600 -0.011 0.000 0.988 99 E CA 0.159 56.553 56.400 -0.010 0.000 1.092 99 E CB 0.767 30.461 29.700 -0.010 0.000 1.066 99 E HN 0.701 nan 8.360 nan 0.000 0.465 100 A N 2.670 125.483 122.820 -0.012 0.000 2.322 100 A HA 0.432 4.743 4.320 -0.015 0.000 0.269 100 A C -2.008 175.573 177.584 -0.004 0.000 1.094 100 A CA -1.139 50.890 52.037 -0.013 0.000 0.807 100 A CB 0.020 19.010 19.000 -0.016 0.000 1.047 100 A HN -0.003 nan 8.150 nan 0.000 0.487 101 P HA 0.140 nan 4.420 nan 0.000 0.274 101 P C -0.195 177.114 177.300 0.016 0.000 1.246 101 P CA -0.346 62.760 63.100 0.011 0.000 0.795 101 P CB 0.675 32.389 31.700 0.024 0.000 1.006 102 D N -0.290 120.122 120.400 0.019 0.000 2.117 102 D HA -0.052 4.579 4.640 -0.015 0.000 0.197 102 D C 0.639 176.951 176.300 0.019 0.000 0.987 102 D CA 1.437 55.447 54.000 0.017 0.000 0.829 102 D CB 0.179 40.985 40.800 0.011 0.000 0.961 102 D HN 0.268 nan 8.370 nan 0.000 0.460 103 L N -0.220 121.025 121.223 0.036 0.000 2.381 103 L HA 0.618 4.949 4.340 -0.015 0.000 0.268 103 L C -0.729 176.217 176.870 0.127 0.000 0.997 103 L CA -0.715 54.146 54.840 0.034 0.000 0.818 103 L CB 2.387 44.412 42.059 -0.058 0.000 1.310 103 L HN -0.152 nan 8.230 nan 0.000 0.416 104 A N 2.320 125.198 122.820 0.096 0.000 2.517 104 A HA 0.414 4.725 4.320 -0.015 0.000 0.297 104 A C -1.071 176.560 177.584 0.077 0.000 1.050 104 A CA -0.516 51.588 52.037 0.112 0.000 0.694 104 A CB 1.763 20.769 19.000 0.010 0.000 1.277 104 A HN 0.686 nan 8.150 nan 0.000 0.400 105 Q N 1.024 120.889 119.800 0.108 0.000 2.286 105 Q HA 0.408 4.739 4.340 -0.015 0.000 0.290 105 Q C -1.188 174.761 176.000 -0.086 0.000 1.049 105 Q CA 0.578 56.392 55.803 0.018 0.000 0.923 105 Q CB 0.390 29.133 28.738 0.010 0.000 1.183 105 Q HN 0.608 nan 8.270 nan 0.000 0.383 106 V N 4.116 123.957 119.914 -0.122 0.000 2.610 106 V HA 0.393 4.504 4.120 -0.015 0.000 0.298 106 V C 0.309 176.274 176.094 -0.215 0.000 1.067 106 V CA -0.583 61.633 62.300 -0.140 0.000 0.894 106 V CB 1.682 33.456 31.823 -0.082 0.000 1.015 106 V HN 0.953 nan 8.190 nan 0.000 0.432 107 G N 2.258 110.915 108.800 -0.237 0.000 2.554 107 G HA2 0.207 4.157 3.960 -0.015 0.000 0.238 107 G HA3 0.207 4.157 3.960 -0.015 0.000 0.238 107 G C 0.388 175.136 174.900 -0.254 0.000 1.259 107 G CA 0.187 45.095 45.100 -0.320 0.000 0.843 107 G HN 0.688 nan 8.290 nan 0.000 0.582 108 Y N 1.605 121.837 120.300 -0.114 0.000 2.151 108 Y HA -0.210 4.330 4.550 -0.015 0.000 0.284 108 Y C 2.975 178.770 175.900 -0.174 0.000 1.166 108 Y CA 1.402 59.448 58.100 -0.090 0.000 1.163 108 Y CB -0.848 37.598 38.460 -0.022 0.000 0.974 108 Y HN 0.528 nan 8.280 nan 0.000 0.511 109 A N 0.030 122.667 122.820 -0.305 0.000 2.019 109 A HA -0.176 4.135 4.320 -0.015 0.000 0.219 109 A C 1.988 179.391 177.584 -0.302 0.000 1.164 109 A CA 1.717 53.271 52.037 -0.806 0.000 0.644 109 A CB -0.506 17.696 19.000 -1.329 0.000 0.805 109 A HN 0.586 nan 8.150 nan 0.000 0.449 110 E N -1.069 119.036 120.200 -0.158 0.000 2.340 110 E HA 0.019 4.360 4.350 -0.015 0.000 0.194 110 E C 1.652 178.244 176.600 -0.014 0.000 0.996 110 E CA 0.066 56.427 56.400 -0.064 0.000 0.869 110 E CB -0.090 29.557 29.700 -0.089 0.000 0.835 110 E HN 0.420 nan 8.360 nan 0.000 0.493 111 L N 1.816 123.036 121.223 -0.004 0.000 1.989 111 L HA -0.137 4.194 4.340 -0.015 0.000 0.211 111 L C -0.870 176.044 176.870 0.073 0.000 1.071 111 L CA 2.136 56.996 54.840 0.034 0.000 0.749 111 L CB -1.047 41.044 42.059 0.053 0.000 0.890 111 L HN 0.017 nan 8.230 nan 0.000 0.431 112 P HA -0.205 nan 4.420 nan 0.000 0.217 112 P C 1.455 178.866 177.300 0.185 0.000 1.148 112 P CA 1.486 64.666 63.100 0.134 0.000 0.828 112 P CB 0.071 31.841 31.700 0.117 0.000 0.783 113 E N -0.149 120.130 120.200 0.131 0.000 2.028 113 E HA -0.150 4.191 4.350 -0.015 0.000 0.191 113 E C 1.797 178.490 176.600 0.155 0.000 0.988 113 E CA 1.749 58.257 56.400 0.180 0.000 0.799 113 E CB -0.362 29.417 29.700 0.131 0.000 0.755 113 E HN 0.088 nan 8.360 nan 0.000 0.447 114 V N -0.720 119.243 119.914 0.082 0.000 2.667 114 V HA -0.130 3.981 4.120 -0.015 0.000 0.252 114 V C 2.154 178.248 176.094 0.000 0.000 1.065 114 V CA 1.517 63.831 62.300 0.022 0.000 1.083 114 V CB -0.930 30.888 31.823 -0.010 0.000 0.692 114 V HN 0.318 nan 8.190 nan 0.000 0.468 115 F N 2.698 122.586 119.950 -0.104 0.000 2.075 115 F HA -0.128 4.390 4.527 -0.015 0.000 0.297 115 F C 2.368 178.107 175.800 -0.101 0.000 1.113 115 F CA 2.527 60.413 58.000 -0.189 0.000 1.218 115 F CB -0.762 38.078 39.000 -0.267 0.000 0.984 115 F HN 0.140 nan 8.300 nan 0.000 0.472 116 T N 0.337 114.893 114.554 0.004 0.000 2.881 116 T HA -0.163 4.178 4.350 -0.015 0.000 0.270 116 T C 1.719 176.327 174.700 -0.153 0.000 1.068 116 T CA 1.412 63.492 62.100 -0.034 0.000 1.131 116 T CB -0.271 68.747 68.868 0.251 0.000 0.871 116 T HN 0.264 nan 8.240 nan 0.000 0.479 117 K N 0.328 120.644 120.400 -0.140 0.000 2.487 117 K HA 0.223 4.534 4.320 -0.015 0.000 0.192 117 K C 1.334 177.814 176.600 -0.200 0.000 1.027 117 K CA 0.304 56.485 56.287 -0.177 0.000 1.054 117 K CB 0.202 32.620 32.500 -0.137 0.000 0.824 117 K HN 0.363 nan 8.250 nan 0.000 0.510 118 G N 1.669 110.297 108.800 -0.285 0.000 2.198 118 G HA2 -0.245 3.706 3.960 -0.015 0.000 0.257 118 G HA3 -0.245 3.706 3.960 -0.015 0.000 0.257 118 G C 0.435 175.233 174.900 -0.171 0.000 1.042 118 G CA 0.012 44.946 45.100 -0.278 0.000 0.791 118 G HN 0.272 nan 8.290 nan 0.000 0.502 119 L N -1.058 120.080 121.223 -0.142 0.000 2.592 119 L HA 0.401 4.732 4.340 -0.015 0.000 0.227 119 L C 1.380 178.231 176.870 -0.031 0.000 1.127 119 L CA 0.132 54.927 54.840 -0.075 0.000 0.884 119 L CB -0.051 41.969 42.059 -0.065 0.000 1.065 119 L HN 0.224 nan 8.230 nan 0.000 0.457 120 L N -0.019 121.189 121.223 -0.026 0.000 2.334 120 L HA 0.433 4.764 4.340 -0.015 0.000 0.272 120 L C -0.249 176.746 176.870 0.209 0.000 1.020 120 L CA -0.375 54.523 54.840 0.096 0.000 0.812 120 L CB 1.843 43.948 42.059 0.076 0.000 1.264 120 L HN 0.033 nan 8.230 nan 0.000 0.439 121 Q N 1.327 121.303 119.800 0.294 0.000 2.316 121 Q HA 0.144 4.475 4.340 -0.015 0.000 0.264 121 Q C -1.028 175.146 176.000 0.289 0.000 0.987 121 Q CA -0.813 55.145 55.803 0.258 0.000 0.852 121 Q CB 1.900 30.723 28.738 0.142 0.000 1.287 121 Q HN 0.476 nan 8.270 nan 0.000 0.448 122 D N 3.249 123.762 120.400 0.190 0.000 2.389 122 D HA 0.011 4.642 4.640 -0.015 0.000 0.263 122 D C 0.090 176.335 176.300 -0.091 0.000 1.255 122 D CA 0.131 54.020 54.000 -0.185 0.000 0.914 122 D CB 0.830 41.597 40.800 -0.055 0.000 1.116 122 D HN 0.359 nan 8.370 nan 0.000 0.502 123 V N 1.363 121.188 119.914 -0.148 0.000 2.915 123 V HA 0.178 4.289 4.120 -0.015 0.000 0.364 123 V C 1.431 177.517 176.094 -0.013 0.000 1.354 123 V CA -0.301 62.044 62.300 0.074 0.000 1.213 123 V CB -0.139 31.814 31.823 0.216 0.000 1.268 123 V HN 0.400 nan 8.190 nan 0.000 0.557 124 T N 1.674 116.139 114.554 -0.148 0.000 2.759 124 T HA -0.287 4.054 4.350 -0.015 0.000 0.269 124 T C 1.779 176.405 174.700 -0.124 0.000 1.042 124 T CA 2.653 64.677 62.100 -0.126 0.000 1.140 124 T CB -0.216 68.570 68.868 -0.137 0.000 0.864 124 T HN 0.888 nan 8.240 nan 0.000 0.455 125 Q N -0.079 119.558 119.800 -0.272 0.000 2.224 125 Q HA -0.108 4.223 4.340 -0.015 0.000 0.203 125 Q C 1.615 177.359 176.000 -0.427 0.000 0.970 125 Q CA 1.403 56.968 55.803 -0.395 0.000 0.865 125 Q CB -0.499 27.927 28.738 -0.520 0.000 0.922 125 Q HN 0.569 nan 8.270 nan 0.000 0.445 126 Y N 0.574 120.890 120.300 0.026 0.000 2.301 126 Y HA 0.311 4.852 4.550 -0.015 0.000 0.295 126 Y C 2.706 178.666 175.900 0.101 0.000 1.119 126 Y CA 0.319 58.460 58.100 0.068 0.000 1.162 126 Y CB -0.721 37.827 38.460 0.148 0.000 1.046 126 Y HN 0.220 nan 8.280 nan 0.000 0.538 127 A N 0.479 123.473 122.820 0.290 0.000 1.940 127 A HA -0.276 4.035 4.320 -0.015 0.000 0.219 127 A C 2.079 179.822 177.584 0.264 0.000 1.176 127 A CA 2.074 54.318 52.037 0.346 0.000 0.631 127 A CB -0.705 18.454 19.000 0.264 0.000 0.814 127 A HN 0.398 nan 8.150 nan 0.000 0.446 128 E N -0.150 120.120 120.200 0.117 0.000 2.171 128 E HA -0.248 4.093 4.350 -0.015 0.000 0.197 128 E C 1.928 178.480 176.600 -0.080 0.000 0.997 128 E CA 1.853 58.270 56.400 0.029 0.000 0.810 128 E CB -0.302 29.387 29.700 -0.020 0.000 0.738 128 E HN 0.600 nan 8.360 nan 0.000 0.467 129 Q N -1.336 118.340 119.800 -0.208 0.000 2.230 129 Q HA -0.039 4.292 4.340 -0.015 0.000 0.202 129 Q C 0.803 176.541 176.000 -0.436 0.000 0.963 129 Q CA 1.140 56.689 55.803 -0.423 0.000 0.866 129 Q CB -0.055 28.247 28.738 -0.728 0.000 0.931 129 Q HN 0.480 nan 8.270 nan 0.000 0.452 130 Y N -0.725 119.651 120.300 0.127 0.000 2.467 130 Y HA 0.179 4.720 4.550 -0.015 0.000 0.250 130 Y C 1.557 177.549 175.900 0.153 0.000 1.155 130 Y CA -0.151 58.049 58.100 0.168 0.000 1.249 130 Y CB -0.042 38.598 38.460 0.300 0.000 1.146 130 Y HN 0.064 nan 8.280 nan 0.000 0.524 131 K N 0.366 120.798 120.400 0.053 0.000 2.147 131 K HA -0.145 4.166 4.320 -0.015 0.000 0.205 131 K C 0.866 177.351 176.600 -0.191 0.000 1.049 131 K CA 1.780 57.869 56.287 -0.329 0.000 0.936 131 K CB -0.112 31.923 32.500 -0.775 0.000 0.722 131 K HN 0.087 nan 8.250 nan 0.000 0.446 132 N N 1.298 119.934 118.700 -0.107 0.000 2.515 132 N HA -0.069 4.662 4.740 -0.015 0.000 0.185 132 N C 0.244 175.677 175.510 -0.128 0.000 1.109 132 N CA 0.754 53.743 53.050 -0.101 0.000 0.903 132 N CB 0.111 38.551 38.487 -0.079 0.000 0.969 132 N HN 0.314 nan 8.380 nan 0.000 0.450 133 D N -0.469 119.809 120.400 -0.203 0.000 2.363 133 D HA 0.054 4.685 4.640 -0.015 0.000 0.220 133 D C -0.311 175.533 176.300 -0.761 0.000 0.994 133 D CA 0.531 54.211 54.000 -0.535 0.000 0.890 133 D CB 0.146 40.468 40.800 -0.798 0.000 0.906 133 D HN 0.119 nan 8.370 nan 0.000 0.530 134 F N -0.227 119.721 119.950 -0.003 0.000 2.588 134 F HA 0.572 5.090 4.527 -0.015 0.000 0.314 134 F C 0.329 176.145 175.800 0.026 0.000 1.069 134 F CA -1.838 56.184 58.000 0.038 0.000 0.931 134 F CB 1.009 40.081 39.000 0.121 0.000 1.260 134 F HN -0.325 nan 8.300 nan 0.000 0.465 135 A N 0.674 123.636 122.820 0.236 0.000 2.520 135 A HA 0.327 4.638 4.320 -0.015 0.000 0.235 135 A C 1.206 178.888 177.584 0.163 0.000 1.065 135 A CA 0.422 52.548 52.037 0.148 0.000 0.764 135 A CB -0.105 18.972 19.000 0.128 0.000 1.002 135 A HN 0.989 nan 8.150 nan 0.000 0.502 136 S N 2.485 118.248 115.700 0.105 0.000 2.368 136 S HA -0.067 4.394 4.470 -0.015 0.000 0.224 136 S C 1.939 176.609 174.600 0.116 0.000 1.029 136 S CA 1.230 59.498 58.200 0.114 0.000 0.988 136 S CB -1.026 62.212 63.200 0.062 0.000 0.838 136 S HN 1.223 nan 8.310 nan 0.000 0.462 137 G N 3.235 112.071 108.800 0.059 0.000 2.511 137 G HA2 -0.116 3.835 3.960 -0.015 0.000 0.216 137 G HA3 -0.116 3.835 3.960 -0.015 0.000 0.216 137 G C -0.637 174.229 174.900 -0.056 0.000 1.218 137 G CA 1.109 46.210 45.100 0.002 0.000 0.788 137 G HN 0.511 nan 8.290 nan 0.000 0.560 138 P HA -0.148 nan 4.420 nan 0.000 0.216 138 P C 1.361 178.621 177.300 -0.067 0.000 1.150 138 P CA 0.942 63.948 63.100 -0.157 0.000 0.843 138 P CB -0.112 31.609 31.700 0.036 0.000 0.787 139 Y N 0.860 121.138 120.300 -0.037 0.000 2.242 139 Y HA -0.192 4.348 4.550 -0.015 0.000 0.291 139 Y C 2.374 178.257 175.900 -0.029 0.000 1.137 139 Y CA 1.877 59.968 58.100 -0.016 0.000 1.181 139 Y CB -0.720 37.773 38.460 0.055 0.000 0.989 139 Y HN 0.000 nan 8.280 nan 0.000 0.527 140 S N -0.150 115.556 115.700 0.009 0.000 2.442 140 S HA -0.185 4.276 4.470 -0.015 0.000 0.236 140 S C 1.723 176.241 174.600 -0.137 0.000 1.007 140 S CA 1.455 59.615 58.200 -0.067 0.000 0.965 140 S CB -0.977 62.217 63.200 -0.010 0.000 0.773 140 S HN 0.535 nan 8.310 nan 0.000 0.504 141 L N 1.712 122.825 121.223 -0.183 0.000 2.552 141 L HA 0.138 4.468 4.340 -0.015 0.000 0.227 141 L C 2.086 178.931 176.870 -0.042 0.000 1.146 141 L CA 0.464 55.204 54.840 -0.168 0.000 0.858 141 L CB -0.393 41.395 42.059 -0.452 0.000 0.969 141 L HN 0.446 nan 8.230 nan 0.000 0.451 142 V N -3.991 115.855 119.914 -0.113 0.000 3.647 142 V HA 0.147 4.258 4.120 -0.015 0.000 0.279 142 V C 0.650 176.718 176.094 -0.043 0.000 1.314 142 V CA -0.214 62.049 62.300 -0.061 0.000 1.125 142 V CB -0.349 31.398 31.823 -0.127 0.000 0.907 142 V HN 0.319 nan 8.190 nan 0.000 0.434 143 Q N 0.527 120.270 119.800 -0.095 0.000 2.274 143 Q HA 0.744 5.075 4.340 -0.015 0.000 0.260 143 Q C -1.326 174.651 176.000 -0.039 0.000 0.974 143 Q CA -0.603 55.172 55.803 -0.047 0.000 0.876 143 Q CB 2.859 31.528 28.738 -0.115 0.000 1.297 143 Q HN 0.361 nan 8.270 nan 0.000 0.446 144 V N 0.997 120.901 119.914 -0.016 0.000 2.443 144 V HA 0.507 4.618 4.120 -0.015 0.000 0.293 144 V C 0.551 176.576 176.094 -0.116 0.000 1.021 144 V CA -0.381 61.779 62.300 -0.232 0.000 0.848 144 V CB 1.286 32.594 31.823 -0.859 0.000 0.998 144 V HN 1.028 nan 8.190 nan 0.000 0.424 145 G N 3.426 112.170 108.800 -0.094 0.000 2.338 145 G HA2 0.108 4.059 3.960 -0.015 0.000 0.296 145 G HA3 0.108 4.059 3.960 -0.015 0.000 0.296 145 G C 1.184 176.079 174.900 -0.009 0.000 1.040 145 G CA 0.695 45.771 45.100 -0.039 0.000 1.004 145 G HN 2.394 nan 8.290 nan 0.000 0.509 146 G N -1.479 107.309 108.800 -0.020 0.000 2.184 146 G HA2 -0.290 3.661 3.960 -0.015 0.000 0.264 146 G HA3 -0.290 3.661 3.960 -0.015 0.000 0.264 146 G C 0.371 175.253 174.900 -0.030 0.000 0.975 146 G CA 1.272 46.362 45.100 -0.016 0.000 0.642 146 G HN 1.143 nan 8.290 nan 0.000 0.536 147 K N 0.375 120.755 120.400 -0.034 0.000 2.182 147 K HA 0.736 5.047 4.320 -0.015 0.000 0.262 147 K C 0.123 176.551 176.600 -0.286 0.000 0.957 147 K CA -0.086 56.114 56.287 -0.145 0.000 0.842 147 K CB 2.132 34.559 32.500 -0.123 0.000 1.099 147 K HN 0.439 nan 8.250 nan 0.000 0.438 148 A N 2.263 124.841 122.820 -0.405 0.000 2.301 148 A HA 0.385 4.696 4.320 -0.015 0.000 0.312 148 A C -0.728 176.491 177.584 -0.608 0.000 1.182 148 A CA -0.411 51.407 52.037 -0.365 0.000 0.826 148 A CB 0.044 18.919 19.000 -0.208 0.000 1.134 148 A HN 0.841 nan 8.150 nan 0.000 0.501 149 Y N 1.333 121.617 120.300 -0.026 0.000 2.531 149 Y HA 0.465 5.006 4.550 -0.015 0.000 0.249 149 Y C 1.335 177.242 175.900 0.012 0.000 1.168 149 Y CA 0.639 58.755 58.100 0.028 0.000 1.226 149 Y CB 0.674 39.173 38.460 0.065 0.000 1.177 149 Y HN 1.088 nan 8.280 nan 0.000 0.527 150 G N -0.469 108.355 108.800 0.040 0.000 2.368 150 G HA2 0.300 4.251 3.960 -0.015 0.000 0.269 150 G HA3 0.300 4.251 3.960 -0.015 0.000 0.269 150 G C -2.184 172.680 174.900 -0.060 0.000 1.291 150 G CA -1.028 44.075 45.100 0.005 0.000 0.903 150 G HN -0.080 nan 8.290 nan 0.000 0.483 151 L N 1.561 122.711 121.223 -0.122 0.000 2.422 151 L HA 0.555 4.886 4.340 -0.015 0.000 0.264 151 L C -2.264 174.434 176.870 -0.287 0.000 0.984 151 L CA -2.038 52.644 54.840 -0.263 0.000 0.819 151 L CB 3.084 44.933 42.059 -0.351 0.000 1.330 151 L HN 0.400 nan 8.230 nan 0.000 0.410 152 P HA 0.065 nan 4.420 nan 0.000 0.271 152 P C -0.793 176.435 177.300 -0.122 0.000 1.218 152 P CA -0.069 62.983 63.100 -0.080 0.000 0.780 152 P CB 1.814 33.530 31.700 0.027 0.000 0.901 153 Q N 1.419 121.231 119.800 0.021 0.000 2.548 153 Q HA 0.061 4.392 4.340 -0.015 0.000 0.230 153 Q C 0.096 176.170 176.000 0.124 0.000 0.899 153 Q CA 0.465 56.303 55.803 0.057 0.000 0.936 153 Q CB 0.569 29.322 28.738 0.025 0.000 1.114 153 Q HN 0.630 nan 8.270 nan 0.000 0.606 154 D N -0.705 119.770 120.400 0.125 0.000 2.626 154 D HA 0.217 4.848 4.640 -0.015 0.000 0.278 154 D C -0.874 175.587 176.300 0.268 0.000 1.211 154 D CA -0.272 53.827 54.000 0.164 0.000 0.903 154 D CB 1.429 42.293 40.800 0.106 0.000 1.408 154 D HN 0.158 nan 8.370 nan 0.000 0.454 155 T N -4.321 110.389 114.554 0.261 0.000 2.906 155 T HA 0.701 5.042 4.350 -0.015 0.000 0.295 155 T C 0.158 175.024 174.700 0.276 0.000 1.075 155 T CA -0.854 61.428 62.100 0.304 0.000 1.005 155 T CB 1.742 70.741 68.868 0.218 0.000 1.136 155 T HN 0.648 nan 8.240 nan 0.000 0.498 156 G N 2.187 111.151 108.800 0.273 0.000 4.943 156 G HA2 0.516 4.467 3.960 -0.015 0.000 0.315 156 G HA3 0.516 4.467 3.960 -0.015 0.000 0.315 156 G C -2.721 172.213 174.900 0.056 0.000 1.437 156 G CA -1.458 43.809 45.100 0.277 0.000 1.027 156 G HN 0.648 nan 8.290 nan 0.000 0.567 157 P HA 0.152 nan 4.420 nan 0.000 0.271 157 P C 0.084 177.296 177.300 -0.147 0.000 1.216 157 P CA -0.116 62.954 63.100 -0.049 0.000 0.776 157 P CB 1.925 33.622 31.700 -0.006 0.000 0.881 158 L N 3.311 124.451 121.223 -0.138 0.000 2.349 158 L HA 0.338 4.668 4.340 -0.015 0.000 0.275 158 L C 0.992 177.797 176.870 -0.108 0.000 1.115 158 L CA -0.204 54.528 54.840 -0.181 0.000 0.820 158 L CB 0.918 42.865 42.059 -0.187 0.000 1.135 158 L HN 0.295 nan 8.230 nan 0.000 0.445 159 V N 0.450 120.297 119.914 -0.111 0.000 3.084 159 V HA 0.533 4.644 4.120 -0.015 0.000 0.311 159 V C -1.636 174.541 176.094 0.138 0.000 1.311 159 V CA -0.984 61.348 62.300 0.053 0.000 1.062 159 V CB 1.981 33.919 31.823 0.192 0.000 1.113 159 V HN 0.480 nan 8.190 nan 0.000 0.468 160 Y N 0.942 121.338 120.300 0.159 0.000 2.331 160 Y HA 0.798 5.338 4.550 -0.017 0.000 0.334 160 Y C -1.386 174.826 175.900 0.521 0.000 0.960 160 Y CA -1.901 56.372 58.100 0.288 0.000 1.130 160 Y CB 1.606 40.294 38.460 0.380 0.000 1.164 160 Y HN 0.557 nan 8.280 nan 0.000 0.458 161 F N 7.349 127.240 119.950 -0.098 0.000 2.420 161 F HA 0.447 4.964 4.527 -0.016 0.000 0.342 161 F C -0.529 175.295 175.800 0.040 0.000 1.113 161 F CA -1.386 56.634 58.000 0.032 0.000 1.059 161 F CB 0.447 39.309 39.000 -0.231 0.000 1.128 161 F HN 0.540 nan 8.300 nan 0.000 0.475 162 Y N 0.482 120.925 120.300 0.237 0.000 2.597 162 Y HA 0.488 5.027 4.550 -0.018 0.000 0.340 162 Y C -1.084 174.683 175.900 -0.223 0.000 1.097 162 Y CA -1.364 56.715 58.100 -0.035 0.000 1.037 162 Y CB 1.470 39.622 38.460 -0.513 0.000 1.305 162 Y HN 0.465 nan 8.280 nan 0.000 0.463 163 N N 3.100 121.395 118.700 -0.675 0.000 2.500 163 N HA 0.120 4.851 4.740 -0.015 0.000 0.236 163 N C 0.254 175.429 175.510 -0.559 0.000 1.022 163 N CA -0.218 52.229 53.050 -1.005 0.000 0.935 163 N CB 1.543 39.300 38.487 -1.216 0.000 1.147 163 N HN 0.980 nan 8.380 nan 0.000 0.512 164 K N 3.094 123.076 120.400 -0.696 0.000 2.148 164 K HA -0.041 4.270 4.320 -0.015 0.000 0.204 164 K C 1.509 178.045 176.600 -0.108 0.000 1.050 164 K CA 1.106 57.162 56.287 -0.385 0.000 0.942 164 K CB 0.082 32.333 32.500 -0.415 0.000 0.724 164 K HN 0.554 nan 8.250 nan 0.000 0.446 165 A N 1.608 124.315 122.820 -0.189 0.000 1.883 165 A HA -0.171 4.140 4.320 -0.015 0.000 0.217 165 A C 1.857 179.414 177.584 -0.046 0.000 1.186 165 A CA 1.588 53.557 52.037 -0.112 0.000 0.624 165 A CB -0.400 18.501 19.000 -0.163 0.000 0.822 165 A HN 0.328 nan 8.150 nan 0.000 0.444 166 E N -0.981 119.185 120.200 -0.058 0.000 2.152 166 E HA -0.105 4.236 4.350 -0.015 0.000 0.192 166 E C 1.670 178.352 176.600 0.137 0.000 0.983 166 E CA 0.665 57.071 56.400 0.010 0.000 0.818 166 E CB -0.368 29.313 29.700 -0.032 0.000 0.758 166 E HN 0.650 nan 8.360 nan 0.000 0.467 167 F N 2.036 121.971 119.950 -0.025 0.000 2.113 167 F HA -0.124 4.392 4.527 -0.019 0.000 0.297 167 F C 2.395 178.200 175.800 0.009 0.000 1.103 167 F CA 0.973 58.996 58.000 0.038 0.000 1.248 167 F CB -0.316 38.789 39.000 0.174 0.000 0.999 167 F HN -0.049 nan 8.300 nan 0.000 0.475 168 E N 0.636 120.955 120.200 0.200 0.000 2.070 168 E HA -0.239 4.102 4.350 -0.015 0.000 0.197 168 E C 2.087 178.707 176.600 0.033 0.000 1.004 168 E CA 1.357 57.812 56.400 0.093 0.000 0.805 168 E CB -0.511 29.225 29.700 0.060 0.000 0.744 168 E HN 0.439 nan 8.360 nan 0.000 0.451 169 K N 0.295 120.702 120.400 0.011 0.000 2.152 169 K HA -0.091 4.220 4.320 -0.015 0.000 0.206 169 K C 2.149 178.725 176.600 -0.040 0.000 1.048 169 K CA 0.800 57.075 56.287 -0.020 0.000 0.933 169 K CB -0.138 32.343 32.500 -0.033 0.000 0.721 169 K HN 0.110 nan 8.250 nan 0.000 0.447 170 L N -0.444 120.745 121.223 -0.056 0.000 2.558 170 L HA 0.100 4.430 4.340 -0.015 0.000 0.225 170 L C 0.995 177.815 176.870 -0.084 0.000 1.128 170 L CA 0.264 55.044 54.840 -0.100 0.000 0.868 170 L CB 0.176 42.127 42.059 -0.181 0.000 1.006 170 L HN 0.410 nan 8.230 nan 0.000 0.454 171 G N 1.008 109.784 108.800 -0.040 0.000 2.137 171 G HA2 -0.276 3.675 3.960 -0.015 0.000 0.237 171 G HA3 -0.276 3.675 3.960 -0.015 0.000 0.237 171 G C 0.128 175.019 174.900 -0.014 0.000 1.002 171 G CA -0.207 44.880 45.100 -0.023 0.000 0.702 171 G HN 0.308 nan 8.290 nan 0.000 0.515 172 I N 2.268 122.839 120.570 0.001 0.000 2.316 172 I HA 0.242 4.403 4.170 -0.015 0.000 0.286 172 I C 1.720 177.947 176.117 0.183 0.000 1.107 172 I CA 0.141 61.468 61.300 0.046 0.000 1.219 172 I CB 0.766 38.716 38.000 -0.083 0.000 1.455 172 I HN 0.210 nan 8.210 nan 0.000 0.498 173 T N 0.313 114.944 114.554 0.127 0.000 3.043 173 T HA 0.178 4.519 4.350 -0.015 0.000 0.263 173 T C 0.707 175.498 174.700 0.153 0.000 1.094 173 T CA 0.446 62.625 62.100 0.131 0.000 1.127 173 T CB 0.191 69.107 68.868 0.080 0.000 0.905 173 T HN 0.298 nan 8.240 nan 0.000 0.490 174 E N 0.400 120.693 120.200 0.154 0.000 2.340 174 E HA 0.517 4.858 4.350 -0.015 0.000 0.273 174 E C -0.889 175.820 176.600 0.182 0.000 0.891 174 E CA -0.984 55.504 56.400 0.147 0.000 0.757 174 E CB 2.351 32.114 29.700 0.104 0.000 1.231 174 E HN 0.269 nan 8.360 nan 0.000 0.439 175 I N 3.457 124.120 120.570 0.155 0.000 2.587 175 I HA 0.057 4.218 4.170 -0.015 0.000 0.284 175 I C -2.009 174.255 176.117 0.245 0.000 1.134 175 I CA -1.326 60.099 61.300 0.208 0.000 1.410 175 I CB 0.260 38.309 38.000 0.080 0.000 1.392 175 I HN 0.038 nan 8.210 nan 0.000 0.545 176 P HA 0.010 nan 4.420 nan 0.000 0.267 176 P C -0.150 177.426 177.300 0.459 0.000 1.205 176 P CA -0.169 63.101 63.100 0.283 0.000 0.765 176 P CB 0.562 32.382 31.700 0.199 0.000 0.828 177 Q N 0.316 120.287 119.800 0.285 0.000 2.384 177 Q HA 0.077 4.408 4.340 -0.015 0.000 0.207 177 Q C 0.677 176.769 176.000 0.153 0.000 0.904 177 Q CA 0.783 56.694 55.803 0.179 0.000 0.933 177 Q CB 0.068 28.833 28.738 0.046 0.000 1.077 177 Q HN 0.577 nan 8.270 nan 0.000 0.522 178 T N -4.275 110.427 114.554 0.246 0.000 2.932 178 T HA 0.695 5.036 4.350 -0.015 0.000 0.289 178 T C 1.082 175.962 174.700 0.299 0.000 1.039 178 T CA -0.193 62.021 62.100 0.190 0.000 1.024 178 T CB 1.850 70.778 68.868 0.100 0.000 1.090 178 T HN -0.056 nan 8.240 nan 0.000 0.496 179 A N 1.080 124.025 122.820 0.208 0.000 1.908 179 A HA -0.100 4.211 4.320 -0.015 0.000 0.218 179 A C 1.918 179.611 177.584 0.182 0.000 1.181 179 A CA 1.844 54.001 52.037 0.200 0.000 0.627 179 A CB -1.005 18.080 19.000 0.140 0.000 0.818 179 A HN 0.890 nan 8.150 nan 0.000 0.445 180 D N -0.510 119.961 120.400 0.117 0.000 2.149 180 D HA -0.083 4.547 4.640 -0.015 0.000 0.201 180 D C 1.889 178.224 176.300 0.058 0.000 0.972 180 D CA 1.048 55.091 54.000 0.071 0.000 0.835 180 D CB -0.223 40.604 40.800 0.046 0.000 0.966 180 D HN 0.405 nan 8.370 nan 0.000 0.476 181 E N -0.065 120.185 120.200 0.083 0.000 2.152 181 E HA -0.090 4.250 4.350 -0.015 0.000 0.192 181 E C 1.917 178.537 176.600 0.033 0.000 0.983 181 E CA 0.100 56.532 56.400 0.054 0.000 0.818 181 E CB -0.365 29.378 29.700 0.070 0.000 0.758 181 E HN 0.342 nan 8.360 nan 0.000 0.467 182 F N 1.146 121.047 119.950 -0.082 0.000 2.146 182 F HA -0.084 4.436 4.527 -0.011 0.000 0.298 182 F C 2.136 177.803 175.800 -0.222 0.000 1.096 182 F CA 0.949 58.815 58.000 -0.223 0.000 1.275 182 F CB -0.014 38.644 39.000 -0.570 0.000 1.008 182 F HN -0.109 nan 8.300 nan 0.000 0.480 183 I N 0.104 120.708 120.570 0.057 0.000 2.286 183 I HA -0.295 3.866 4.170 -0.015 0.000 0.248 183 I C 2.629 178.659 176.117 -0.145 0.000 1.115 183 I CA 1.116 62.373 61.300 -0.073 0.000 1.392 183 I CB -0.768 37.194 38.000 -0.063 0.000 1.065 183 I HN 0.231 nan 8.210 nan 0.000 0.418 184 A N 0.625 123.375 122.820 -0.117 0.000 1.898 184 A HA -0.106 4.205 4.320 -0.015 0.000 0.216 184 A C 2.526 179.996 177.584 -0.190 0.000 1.181 184 A CA 1.677 53.640 52.037 -0.123 0.000 0.620 184 A CB -0.730 18.222 19.000 -0.079 0.000 0.819 184 A HN 0.413 nan 8.150 nan 0.000 0.442 185 A N -0.210 122.448 122.820 -0.269 0.000 1.930 185 A HA 0.229 4.540 4.320 -0.015 0.000 0.217 185 A C 2.451 179.770 177.584 -0.443 0.000 1.175 185 A CA 1.820 53.640 52.037 -0.362 0.000 0.627 185 A CB -0.858 17.875 19.000 -0.445 0.000 0.815 185 A HN 0.969 nan 8.150 nan 0.000 0.443 186 A N 0.060 122.580 122.820 -0.499 0.000 1.898 186 A HA -0.146 4.165 4.320 -0.015 0.000 0.216 186 A C 2.088 179.518 177.584 -0.257 0.000 1.181 186 A CA 1.764 53.556 52.037 -0.408 0.000 0.620 186 A CB -0.426 18.375 19.000 -0.333 0.000 0.819 186 A HN 0.532 nan 8.150 nan 0.000 0.442 187 K N -0.481 119.796 120.400 -0.205 0.000 2.032 187 K HA -0.165 4.145 4.320 -0.015 0.000 0.209 187 K C 2.341 178.840 176.600 -0.168 0.000 1.048 187 K CA 2.006 58.202 56.287 -0.151 0.000 0.927 187 K CB -0.537 31.892 32.500 -0.118 0.000 0.712 187 K HN 0.751 nan 8.250 nan 0.000 0.441 188 T N -0.602 113.838 114.554 -0.191 0.000 2.746 188 T HA -0.111 4.230 4.350 -0.015 0.000 0.267 188 T C 2.131 176.699 174.700 -0.220 0.000 1.039 188 T CA 1.201 63.191 62.100 -0.183 0.000 1.142 188 T CB -0.342 68.420 68.868 -0.177 0.000 0.866 188 T HN 0.187 nan 8.240 nan 0.000 0.444 189 A N 2.101 124.748 122.820 -0.287 0.000 1.877 189 A HA 0.310 4.621 4.320 -0.015 0.000 0.216 189 A C 2.893 180.256 177.584 -0.369 0.000 1.186 189 A CA 2.122 53.959 52.037 -0.333 0.000 0.620 189 A CB -1.522 17.238 19.000 -0.399 0.000 0.822 189 A HN 0.854 nan 8.150 nan 0.000 0.443 190 A N -0.197 122.407 122.820 -0.360 0.000 1.978 190 A HA 0.134 4.444 4.320 -0.015 0.000 0.220 190 A C 2.452 179.892 177.584 -0.241 0.000 1.170 190 A CA 2.061 53.861 52.037 -0.396 0.000 0.636 190 A CB -0.945 17.966 19.000 -0.149 0.000 0.810 190 A HN 1.113 nan 8.150 nan 0.000 0.448 191 A N -0.395 122.321 122.820 -0.174 0.000 1.972 191 A HA 0.200 4.510 4.320 -0.015 0.000 0.219 191 A C 2.134 179.643 177.584 -0.125 0.000 1.169 191 A CA 1.779 53.744 52.037 -0.120 0.000 0.635 191 A CB -0.648 18.290 19.000 -0.103 0.000 0.810 191 A HN 1.150 nan 8.150 nan 0.000 0.446 192 A N -1.676 121.046 122.820 -0.164 0.000 2.370 192 A HA 0.453 4.764 4.320 -0.015 0.000 0.238 192 A C 1.540 179.029 177.584 -0.159 0.000 1.289 192 A CA 0.932 52.884 52.037 -0.142 0.000 0.885 192 A CB -1.067 17.850 19.000 -0.139 0.000 0.961 192 A HN 1.868 nan 8.150 nan 0.000 0.499 193 G N -0.295 108.381 108.800 -0.206 0.000 2.160 193 G HA2 -0.218 3.733 3.960 -0.015 0.000 0.251 193 G HA3 -0.218 3.733 3.960 -0.015 0.000 0.251 193 G C -0.023 174.687 174.900 -0.317 0.000 1.008 193 G CA 0.517 45.504 45.100 -0.188 0.000 0.724 193 G HN 0.418 nan 8.290 nan 0.000 0.514 194 K N -0.696 119.382 120.400 -0.537 0.000 2.267 194 K HA 0.699 5.010 4.320 -0.015 0.000 0.246 194 K C -1.041 175.024 176.600 -0.891 0.000 0.954 194 K CA -0.805 55.191 56.287 -0.486 0.000 0.824 194 K CB 1.720 34.062 32.500 -0.262 0.000 1.167 194 K HN 0.164 nan 8.250 nan 0.000 0.431 195 Y N 1.153 121.467 120.300 0.024 0.000 2.329 195 Y HA 0.302 4.846 4.550 -0.010 0.000 0.328 195 Y C 1.155 177.137 175.900 0.137 0.000 0.992 195 Y CA -0.829 57.305 58.100 0.058 0.000 1.151 195 Y CB 1.121 39.632 38.460 0.085 0.000 1.150 195 Y HN 0.512 nan 8.280 nan 0.000 0.450 196 I N -0.337 120.352 120.570 0.199 0.000 3.875 196 I HA 0.364 4.525 4.170 -0.015 0.000 0.329 196 I C -0.186 176.320 176.117 0.647 0.000 1.295 196 I CA 0.350 61.865 61.300 0.357 0.000 1.129 196 I CB 0.392 38.380 38.000 -0.020 0.000 1.008 196 I HN 0.491 nan 8.210 nan 0.000 0.413 197 M N 1.819 121.744 119.600 0.542 0.000 2.470 197 M HA 0.505 4.976 4.480 -0.015 0.000 0.285 197 M C -0.965 175.622 176.300 0.479 0.000 1.213 197 M CA -0.606 55.047 55.300 0.588 0.000 0.901 197 M CB 2.208 35.140 32.600 0.553 0.000 1.718 197 M HN 0.209 nan 8.290 nan 0.000 0.469 198 S N 2.386 118.384 115.700 0.497 0.000 2.532 198 S HA 0.723 5.183 4.470 -0.015 0.000 0.301 198 S C -1.448 173.436 174.600 0.472 0.000 1.083 198 S CA -0.591 57.862 58.200 0.422 0.000 1.025 198 S CB 1.401 64.874 63.200 0.455 0.000 1.056 198 S HN 0.733 nan 8.310 nan 0.000 0.494 199 Y N 1.762 122.191 120.300 0.216 0.000 2.342 199 Y HA 0.443 4.983 4.550 -0.016 0.000 0.338 199 Y C -0.439 175.463 175.900 0.004 0.000 0.965 199 Y CA -0.516 57.623 58.100 0.065 0.000 1.159 199 Y CB 1.322 39.818 38.460 0.060 0.000 1.157 199 Y HN 0.787 nan 8.280 nan 0.000 0.486 200 Q N 9.035 128.553 119.800 -0.470 0.000 2.560 200 Q HA 0.232 4.563 4.340 -0.015 0.000 0.238 200 Q C -2.000 173.676 176.000 -0.539 0.000 1.079 200 Q CA -2.028 53.538 55.803 -0.394 0.000 0.866 200 Q CB 1.326 29.869 28.738 -0.324 0.000 1.153 200 Q HN 0.563 nan 8.270 nan 0.000 0.530 201 P HA -0.199 nan 4.420 nan 0.000 0.218 201 P C 0.523 177.695 177.300 -0.214 0.000 1.149 201 P CA 1.277 64.132 63.100 -0.408 0.000 0.817 201 P CB 0.296 31.883 31.700 -0.187 0.000 0.785 202 D N -0.509 119.801 120.400 -0.150 0.000 2.348 202 D HA -0.121 4.509 4.640 -0.015 0.000 0.216 202 D C 1.267 177.566 176.300 -0.002 0.000 0.970 202 D CA 0.797 54.772 54.000 -0.042 0.000 0.889 202 D CB -0.556 40.264 40.800 0.035 0.000 0.912 202 D HN 0.136 nan 8.370 nan 0.000 0.524 203 E N -0.378 119.769 120.200 -0.089 0.000 2.538 203 E HA 0.303 4.644 4.350 -0.015 0.000 0.207 203 E C 1.607 178.166 176.600 -0.069 0.000 1.002 203 E CA 0.096 56.483 56.400 -0.021 0.000 0.952 203 E CB 0.862 30.534 29.700 -0.046 0.000 1.031 203 E HN 0.308 nan 8.360 nan 0.000 0.476 204 A N 0.837 123.575 122.820 -0.138 0.000 1.892 204 A HA -0.144 4.167 4.320 -0.015 0.000 0.218 204 A C 2.316 179.886 177.584 -0.024 0.000 1.188 204 A CA 2.011 53.964 52.037 -0.139 0.000 0.631 204 A CB -1.024 17.859 19.000 -0.194 0.000 0.822 204 A HN 0.324 nan 8.150 nan 0.000 0.447 205 G N -0.482 108.318 108.800 0.001 0.000 2.450 205 G HA2 -0.265 3.686 3.960 -0.015 0.000 0.220 205 G HA3 -0.265 3.686 3.960 -0.015 0.000 0.220 205 G C 1.383 176.399 174.900 0.193 0.000 1.130 205 G CA 1.224 46.364 45.100 0.066 0.000 0.760 205 G HN 0.590 nan 8.290 nan 0.000 0.557 206 N N -0.446 118.335 118.700 0.134 0.000 2.428 206 N HA 0.076 4.807 4.740 -0.015 0.000 0.181 206 N C 2.056 177.606 175.510 0.066 0.000 1.028 206 N CA 0.754 53.893 53.050 0.148 0.000 0.877 206 N CB -0.294 38.291 38.487 0.163 0.000 1.064 206 N HN 0.373 nan 8.380 nan 0.000 0.434 207 M N 0.480 120.091 119.600 0.019 0.000 2.216 207 M HA 0.147 4.618 4.480 -0.015 0.000 0.264 207 M C 1.724 177.985 176.300 -0.065 0.000 1.080 207 M CA 1.055 56.325 55.300 -0.049 0.000 1.153 207 M CB 0.141 32.693 32.600 -0.080 0.000 1.356 207 M HN -0.086 nan 8.290 nan 0.000 0.432 208 I N 0.562 121.122 120.570 -0.018 0.000 2.353 208 I HA -0.235 3.926 4.170 -0.015 0.000 0.248 208 I C 2.562 178.769 176.117 0.151 0.000 1.119 208 I CA 1.309 62.659 61.300 0.084 0.000 1.417 208 I CB -0.277 37.772 38.000 0.080 0.000 1.078 208 I HN 0.477 nan 8.210 nan 0.000 0.421 209 S N 0.812 116.557 115.700 0.075 0.000 2.370 209 S HA -0.157 4.304 4.470 -0.015 0.000 0.226 209 S C 2.159 176.417 174.600 -0.571 0.000 1.033 209 S CA 1.293 59.345 58.200 -0.247 0.000 1.011 209 S CB -1.353 61.762 63.200 -0.142 0.000 0.852 209 S HN 0.479 nan 8.310 nan 0.000 0.457 210 G N 1.607 110.188 108.800 -0.365 0.000 2.403 210 G HA2 0.060 4.011 3.960 -0.015 0.000 0.216 210 G HA3 0.060 4.011 3.960 -0.015 0.000 0.216 210 G C 1.470 176.172 174.900 -0.329 0.000 1.154 210 G CA 0.744 45.609 45.100 -0.391 0.000 0.784 210 G HN 0.501 nan 8.290 nan 0.000 0.538 211 L N 0.576 121.634 121.223 -0.276 0.000 2.027 211 L HA -0.003 4.328 4.340 -0.015 0.000 0.206 211 L C 3.377 180.153 176.870 -0.157 0.000 1.074 211 L CA 1.118 55.754 54.840 -0.339 0.000 0.745 211 L CB -0.408 41.308 42.059 -0.573 0.000 0.898 211 L HN 0.285 nan 8.230 nan 0.000 0.433 212 A N 0.286 123.087 122.820 -0.031 0.000 1.898 212 A HA -0.069 4.242 4.320 -0.015 0.000 0.216 212 A C 2.383 179.954 177.584 -0.022 0.000 1.181 212 A CA 1.466 53.548 52.037 0.075 0.000 0.620 212 A CB -1.255 17.920 19.000 0.292 0.000 0.819 212 A HN 0.429 nan 8.150 nan 0.000 0.442 213 G N -0.397 108.221 108.800 -0.304 0.000 2.479 213 G HA2 0.005 3.956 3.960 -0.015 0.000 0.220 213 G HA3 0.005 3.956 3.960 -0.015 0.000 0.220 213 G C 1.612 176.435 174.900 -0.128 0.000 1.115 213 G CA 1.284 46.158 45.100 -0.376 0.000 0.757 213 G HN 0.804 nan 8.290 nan 0.000 0.560 214 A N 1.077 123.815 122.820 -0.138 0.000 1.997 214 A HA -0.067 4.244 4.320 -0.015 0.000 0.221 214 A C 2.506 180.076 177.584 -0.024 0.000 1.172 214 A CA 2.467 54.458 52.037 -0.077 0.000 0.645 214 A CB -0.428 18.521 19.000 -0.085 0.000 0.813 214 A HN 0.834 nan 8.150 nan 0.000 0.454 215 S N -2.547 113.154 115.700 0.001 0.000 2.554 215 S HA 0.522 4.983 4.470 -0.015 0.000 0.226 215 S C 0.579 175.200 174.600 0.034 0.000 0.980 215 S CA 0.426 58.635 58.200 0.015 0.000 0.939 215 S CB 0.017 63.229 63.200 0.019 0.000 0.832 215 S HN 1.726 nan 8.310 nan 0.000 0.486 216 G N -0.533 108.300 108.800 0.055 0.000 2.358 216 G HA2 0.437 4.388 3.960 -0.015 0.000 0.303 216 G HA3 0.437 4.388 3.960 -0.015 0.000 0.303 216 G C -0.306 174.646 174.900 0.087 0.000 1.537 216 G CA -0.444 44.689 45.100 0.055 0.000 0.928 216 G HN 0.556 nan 8.290 nan 0.000 0.656 217 G N -1.319 107.466 108.800 -0.026 0.000 2.572 217 G HA2 0.436 4.386 3.960 -0.015 0.000 0.261 217 G HA3 0.436 4.386 3.960 -0.015 0.000 0.261 217 G C 0.370 175.267 174.900 -0.005 0.000 1.197 217 G CA -0.107 44.849 45.100 -0.241 0.000 0.870 217 G HN 0.532 nan 8.290 nan 0.000 0.548 218 W N -0.993 119.964 121.300 -0.571 0.000 2.907 218 W HA 0.336 4.987 4.660 -0.016 0.000 0.271 218 W C -0.448 175.689 176.519 -0.636 0.000 1.253 218 W CA -0.672 56.310 57.345 -0.605 0.000 1.501 218 W CB -0.177 28.767 29.460 -0.859 0.000 1.047 218 W HN 0.304 nan 8.180 nan 0.000 0.610 219 Y N 0.618 120.936 120.300 0.030 0.000 2.361 219 Y HA 0.501 5.042 4.550 -0.015 0.000 0.337 219 Y C -0.071 175.953 175.900 0.208 0.000 0.965 219 Y CA -1.709 56.481 58.100 0.150 0.000 1.091 219 Y CB 1.538 40.018 38.460 0.034 0.000 1.182 219 Y HN -0.395 nan 8.280 nan 0.000 0.450 220 K N 2.261 122.917 120.400 0.427 0.000 2.482 220 K HA 0.645 4.956 4.320 -0.015 0.000 0.251 220 K C -1.583 175.009 176.600 -0.013 0.000 0.936 220 K CA -0.722 55.663 56.287 0.163 0.000 0.791 220 K CB 1.866 34.400 32.500 0.057 0.000 1.213 220 K HN 0.504 nan 8.250 nan 0.000 0.428 221 V N 4.091 123.799 119.914 -0.343 0.000 2.521 221 V HA 0.133 4.244 4.120 -0.015 0.000 0.286 221 V C 0.066 176.006 176.094 -0.257 0.000 1.034 221 V CA 0.136 62.105 62.300 -0.551 0.000 1.045 221 V CB 0.843 32.263 31.823 -0.673 0.000 0.974 221 V HN 0.648 nan 8.190 nan 0.000 0.480 222 K N 4.010 124.287 120.400 -0.204 0.000 2.572 222 K HA 0.529 4.840 4.320 -0.015 0.000 0.244 222 K C 0.864 177.398 176.600 -0.110 0.000 0.965 222 K CA 0.342 56.560 56.287 -0.114 0.000 0.943 222 K CB 0.965 33.433 32.500 -0.054 0.000 1.154 222 K HN 0.883 nan 8.250 nan 0.000 0.447 223 G N 3.953 112.689 108.800 -0.106 0.000 2.672 223 G HA2 -0.456 3.495 3.960 -0.015 0.000 0.332 223 G HA3 -0.456 3.495 3.960 -0.015 0.000 0.332 223 G C 0.789 175.631 174.900 -0.096 0.000 1.213 223 G CA 0.831 45.880 45.100 -0.084 0.000 0.980 223 G HN 0.725 nan 8.290 nan 0.000 0.548 224 D N 1.261 121.625 120.400 -0.060 0.000 2.178 224 D HA 0.080 4.711 4.640 -0.015 0.000 0.201 224 D C 1.731 178.000 176.300 -0.053 0.000 0.980 224 D CA 1.890 55.866 54.000 -0.040 0.000 0.842 224 D CB -0.288 40.506 40.800 -0.010 0.000 0.948 224 D HN 0.876 nan 8.370 nan 0.000 0.472 225 S N -2.159 113.499 115.700 -0.070 0.000 2.667 225 S HA 0.545 5.005 4.470 -0.015 0.000 0.292 225 S C -0.955 173.592 174.600 -0.089 0.000 1.126 225 S CA -1.057 57.130 58.200 -0.020 0.000 0.881 225 S CB 0.752 63.987 63.200 0.059 0.000 1.132 225 S HN 0.131 nan 8.310 nan 0.000 0.492 226 W N 0.977 122.302 121.300 0.042 0.000 2.315 226 W HA 0.556 5.207 4.660 -0.015 0.000 0.316 226 W C -0.612 175.945 176.519 0.063 0.000 1.211 226 W CA -0.543 56.835 57.345 0.054 0.000 1.201 226 W CB 1.174 30.670 29.460 0.059 0.000 1.184 226 W HN 0.475 nan 8.180 nan 0.000 0.544 227 V N 5.010 125.111 119.914 0.312 0.000 2.383 227 V HA 0.349 4.460 4.120 -0.015 0.000 0.275 227 V C -0.199 176.070 176.094 0.292 0.000 1.036 227 V CA -0.966 61.469 62.300 0.226 0.000 0.889 227 V CB 0.848 32.744 31.823 0.122 0.000 0.985 227 V HN 0.253 nan 8.190 nan 0.000 0.459 228 V N 4.451 124.500 119.914 0.225 0.000 2.409 228 V HA 0.566 4.676 4.120 -0.015 0.000 0.291 228 V C -0.316 175.815 176.094 0.061 0.000 1.020 228 V CA -0.456 61.970 62.300 0.210 0.000 0.848 228 V CB 1.679 33.642 31.823 0.234 0.000 0.990 228 V HN 0.936 nan 8.190 nan 0.000 0.430 229 N N 2.403 121.079 118.700 -0.040 0.000 2.664 229 N HA 0.178 4.909 4.740 -0.015 0.000 0.268 229 N C 0.379 175.667 175.510 -0.369 0.000 1.222 229 N CA 0.148 53.115 53.050 -0.137 0.000 0.805 229 N CB 1.853 40.299 38.487 -0.069 0.000 1.399 229 N HN 0.656 nan 8.380 nan 0.000 0.547 230 T N -0.859 113.345 114.554 -0.584 0.000 3.144 230 T HA 0.213 4.554 4.350 -0.015 0.000 0.249 230 T C 0.058 174.216 174.700 -0.903 0.000 1.089 230 T CA 0.283 61.562 62.100 -1.369 0.000 0.989 230 T CB -0.173 67.960 68.868 -1.225 0.000 0.992 230 T HN 0.465 nan 8.240 nan 0.000 0.540 231 E N 2.696 122.632 120.200 -0.439 0.000 3.351 231 E HA 0.190 4.531 4.350 -0.015 0.000 0.220 231 E C 0.124 176.620 176.600 -0.173 0.000 1.150 231 E CA -0.448 55.798 56.400 -0.257 0.000 1.359 231 E CB 0.550 30.171 29.700 -0.132 0.000 1.365 231 E HN 0.613 nan 8.360 nan 0.000 0.434 232 T N -2.444 112.014 114.554 -0.159 0.000 2.754 232 T HA 0.059 4.400 4.350 -0.015 0.000 0.286 232 T C 0.974 175.643 174.700 -0.052 0.000 0.997 232 T CA -0.631 61.441 62.100 -0.046 0.000 0.982 232 T CB 1.059 69.972 68.868 0.076 0.000 1.027 232 T HN -0.106 nan 8.240 nan 0.000 0.529 233 D N 0.940 121.332 120.400 -0.014 0.000 2.158 233 D HA -0.039 4.592 4.640 -0.015 0.000 0.197 233 D C 2.279 178.573 176.300 -0.009 0.000 0.995 233 D CA 1.714 55.708 54.000 -0.011 0.000 0.846 233 D CB -0.923 39.879 40.800 0.004 0.000 0.941 233 D HN 0.801 nan 8.370 nan 0.000 0.456 234 G N 0.038 108.846 108.800 0.014 0.000 2.402 234 G HA2 -0.197 3.753 3.960 -0.015 0.000 0.216 234 G HA3 -0.197 3.753 3.960 -0.015 0.000 0.216 234 G C 1.871 176.751 174.900 -0.033 0.000 1.162 234 G CA 0.865 45.985 45.100 0.033 0.000 0.777 234 G HN 0.224 nan 8.290 nan 0.000 0.539 235 S N 0.552 116.161 115.700 -0.152 0.000 2.359 235 S HA -0.095 4.366 4.470 -0.015 0.000 0.224 235 S C 2.272 176.536 174.600 -0.559 0.000 1.035 235 S CA 1.385 59.161 58.200 -0.707 0.000 1.018 235 S CB -0.173 62.460 63.200 -0.946 0.000 0.876 235 S HN 0.414 nan 8.310 nan 0.000 0.448 236 K N 1.283 121.544 120.400 -0.233 0.000 2.057 236 K HA 0.026 4.337 4.320 -0.015 0.000 0.206 236 K C 2.454 179.070 176.600 0.026 0.000 1.050 236 K CA 1.160 57.404 56.287 -0.072 0.000 0.935 236 K CB -0.341 32.141 32.500 -0.030 0.000 0.715 236 K HN 0.340 nan 8.250 nan 0.000 0.439 237 A N 1.137 123.977 122.820 0.032 0.000 1.933 237 A HA -0.136 4.175 4.320 -0.015 0.000 0.218 237 A C 2.234 179.935 177.584 0.195 0.000 1.175 237 A CA 1.926 54.017 52.037 0.092 0.000 0.628 237 A CB -0.850 18.188 19.000 0.062 0.000 0.814 237 A HN 0.244 nan 8.150 nan 0.000 0.444 238 T N 0.320 115.027 114.554 0.256 0.000 2.737 238 T HA 0.014 4.355 4.350 -0.015 0.000 0.265 238 T C 2.275 177.365 174.700 0.649 0.000 1.038 238 T CA 1.503 63.918 62.100 0.524 0.000 1.144 238 T CB -0.511 68.682 68.868 0.542 0.000 0.866 238 T HN 0.594 nan 8.240 nan 0.000 0.434 239 A N 1.728 124.882 122.820 0.558 0.000 1.892 239 A HA -0.228 4.083 4.320 -0.015 0.000 0.218 239 A C 2.109 179.927 177.584 0.390 0.000 1.188 239 A CA 2.339 54.724 52.037 0.579 0.000 0.631 239 A CB -0.943 18.365 19.000 0.514 0.000 0.822 239 A HN 0.544 nan 8.150 nan 0.000 0.447 240 D N -1.817 118.752 120.400 0.283 0.000 2.117 240 D HA -0.143 4.488 4.640 -0.015 0.000 0.198 240 D C 1.645 178.056 176.300 0.184 0.000 0.982 240 D CA 1.269 55.386 54.000 0.194 0.000 0.828 240 D CB -0.270 40.613 40.800 0.138 0.000 0.967 240 D HN 0.328 nan 8.370 nan 0.000 0.464 241 F N 0.254 120.229 119.950 0.042 0.000 2.027 241 F HA -0.306 4.212 4.527 -0.016 0.000 0.297 241 F C 1.867 177.630 175.800 -0.062 0.000 1.129 241 F CA 1.803 59.748 58.000 -0.093 0.000 1.195 241 F CB -0.879 37.967 39.000 -0.257 0.000 0.960 241 F HN 0.046 nan 8.300 nan 0.000 0.485 242 Y N -0.027 120.414 120.300 0.236 0.000 2.224 242 Y HA -0.229 4.312 4.550 -0.015 0.000 0.289 242 Y C 2.647 178.508 175.900 -0.065 0.000 1.146 242 Y CA 1.660 59.813 58.100 0.089 0.000 1.182 242 Y CB -1.177 37.485 38.460 0.336 0.000 0.983 242 Y HN 0.210 nan 8.280 nan 0.000 0.524 243 Q N 0.473 120.358 119.800 0.141 0.000 2.061 243 Q HA -0.219 4.112 4.340 -0.015 0.000 0.204 243 Q C 2.104 178.090 176.000 -0.023 0.000 0.984 243 Q CA 1.988 57.812 55.803 0.036 0.000 0.846 243 Q CB -0.272 28.510 28.738 0.073 0.000 0.902 243 Q HN 0.508 nan 8.270 nan 0.000 0.421 244 Q N -0.583 119.194 119.800 -0.038 0.000 2.124 244 Q HA -0.136 4.195 4.340 -0.015 0.000 0.202 244 Q C 2.120 178.054 176.000 -0.111 0.000 0.977 244 Q CA 1.315 57.075 55.803 -0.071 0.000 0.850 244 Q CB -0.078 28.614 28.738 -0.076 0.000 0.901 244 Q HN 0.409 nan 8.270 nan 0.000 0.429 245 L N 0.043 121.163 121.223 -0.171 0.000 2.072 245 L HA -0.166 4.165 4.340 -0.015 0.000 0.205 245 L C 2.258 179.089 176.870 -0.065 0.000 1.079 245 L CA 0.752 55.505 54.840 -0.146 0.000 0.752 245 L CB -0.300 41.635 42.059 -0.206 0.000 0.906 245 L HN 0.233 nan 8.230 nan 0.000 0.436 246 L N -0.481 120.696 121.223 -0.078 0.000 2.027 246 L HA -0.208 4.123 4.340 -0.015 0.000 0.206 246 L C 2.201 179.034 176.870 -0.060 0.000 1.074 246 L CA 1.081 55.866 54.840 -0.092 0.000 0.745 246 L CB -0.681 41.265 42.059 -0.188 0.000 0.898 246 L HN 0.267 nan 8.230 nan 0.000 0.433 247 D N 0.460 120.827 120.400 -0.054 0.000 2.221 247 D HA -0.161 4.470 4.640 -0.015 0.000 0.204 247 D C 1.891 178.174 176.300 -0.028 0.000 0.982 247 D CA 1.455 55.434 54.000 -0.036 0.000 0.857 247 D CB 0.016 40.798 40.800 -0.029 0.000 0.934 247 D HN 0.339 nan 8.370 nan 0.000 0.475 248 A N 0.050 122.850 122.820 -0.032 0.000 2.275 248 A HA 0.017 4.328 4.320 -0.015 0.000 0.212 248 A C 0.980 178.565 177.584 0.003 0.000 1.201 248 A CA -0.003 52.019 52.037 -0.024 0.000 0.843 248 A CB -0.114 18.860 19.000 -0.043 0.000 0.873 248 A HN 0.034 nan 8.150 nan 0.000 0.492 249 K N -1.303 119.103 120.400 0.010 0.000 3.148 249 K HA -0.231 4.080 4.320 -0.015 0.000 0.267 249 K C 0.284 176.967 176.600 0.139 0.000 0.996 249 K CA 0.770 57.086 56.287 0.047 0.000 0.737 249 K CB -1.717 30.812 32.500 0.049 0.000 1.308 249 K HN 0.903 nan 8.250 nan 0.000 0.470 250 A N -0.522 122.370 122.820 0.119 0.000 2.571 250 A HA 0.589 4.900 4.320 -0.015 0.000 0.274 250 A C 0.187 177.938 177.584 0.278 0.000 1.196 250 A CA 0.470 52.624 52.037 0.194 0.000 0.957 250 A CB 0.617 19.631 19.000 0.023 0.000 1.150 250 A HN 0.636 nan 8.150 nan 0.000 0.539 251 A N -0.065 122.870 122.820 0.193 0.000 2.475 251 A HA 0.692 5.003 4.320 -0.015 0.000 0.301 251 A C 0.187 177.755 177.584 -0.027 0.000 1.059 251 A CA 0.079 52.227 52.037 0.185 0.000 0.710 251 A CB 0.464 19.600 19.000 0.227 0.000 1.288 251 A HN 0.717 nan 8.150 nan 0.000 0.408 252 T N -0.948 113.567 114.554 -0.065 0.000 2.898 252 T HA 0.438 4.779 4.350 -0.015 0.000 0.301 252 T C 0.801 175.538 174.700 0.063 0.000 1.049 252 T CA 0.563 62.573 62.100 -0.150 0.000 1.095 252 T CB 0.779 69.561 68.868 -0.142 0.000 0.976 252 T HN 1.315 nan 8.240 nan 0.000 0.539 253 T N -1.717 112.866 114.554 0.047 0.000 3.132 253 T HA 0.244 4.585 4.350 -0.015 0.000 0.274 253 T C 0.050 174.817 174.700 0.112 0.000 1.011 253 T CA -0.756 61.434 62.100 0.149 0.000 0.899 253 T CB -0.818 68.125 68.868 0.125 0.000 1.089 253 T HN 0.693 nan 8.240 nan 0.000 0.543 254 N N 3.486 122.243 118.700 0.095 0.000 2.483 254 N HA 0.291 5.022 4.740 -0.015 0.000 0.264 254 N C -2.865 172.710 175.510 0.108 0.000 1.197 254 N CA -1.209 51.904 53.050 0.106 0.000 0.927 254 N CB 0.297 38.856 38.487 0.119 0.000 1.065 254 N HN 0.176 nan 8.380 nan 0.000 0.461 255 P HA -0.040 nan 4.420 nan 0.000 0.264 255 P C 0.434 177.616 177.300 -0.196 0.000 1.183 255 P CA -0.156 62.905 63.100 -0.065 0.000 0.763 255 P CB 0.693 32.382 31.700 -0.018 0.000 0.807 256 R N 3.602 123.773 120.500 -0.547 0.000 2.113 256 R HA -0.173 4.158 4.340 -0.015 0.000 0.244 256 R C 1.025 176.627 176.300 -1.164 0.000 1.142 256 R CA 2.025 57.361 56.100 -1.274 0.000 0.953 256 R CB -1.085 28.227 30.300 -1.647 0.000 0.860 256 R HN 0.598 nan 8.270 nan 0.000 0.438 257 W N 0.502 121.714 121.300 -0.148 0.000 3.256 257 W HA 0.243 4.894 4.660 -0.014 0.000 0.269 257 W C -0.169 176.348 176.519 -0.004 0.000 1.310 257 W CA -0.778 56.529 57.345 -0.064 0.000 1.673 257 W CB 0.082 29.514 29.460 -0.047 0.000 1.115 257 W HN -0.082 nan 8.180 nan 0.000 0.686 258 D N 0.626 121.085 120.400 0.099 0.000 2.304 258 D HA 0.081 4.712 4.640 -0.015 0.000 0.247 258 D C -1.319 175.053 176.300 0.120 0.000 1.089 258 D CA -2.048 52.017 54.000 0.108 0.000 0.910 258 D CB 1.024 41.872 40.800 0.079 0.000 1.199 258 D HN -0.273 nan 8.370 nan 0.000 0.426 259 P HA -0.166 nan 4.420 nan 0.000 0.218 259 P C 1.159 178.504 177.300 0.074 0.000 1.146 259 P CA 1.274 64.423 63.100 0.082 0.000 0.813 259 P CB 0.133 31.867 31.700 0.057 0.000 0.778 260 S N -1.798 113.946 115.700 0.073 0.000 2.419 260 S HA -0.188 4.273 4.470 -0.015 0.000 0.233 260 S C 1.849 176.481 174.600 0.054 0.000 1.016 260 S CA 0.704 58.935 58.200 0.052 0.000 0.974 260 S CB -1.680 61.547 63.200 0.045 0.000 0.786 260 S HN 0.104 nan 8.310 nan 0.000 0.492 261 F N 3.173 123.099 119.950 -0.039 0.000 2.128 261 F HA -0.047 4.472 4.527 -0.013 0.000 0.295 261 F C 1.914 177.676 175.800 -0.064 0.000 1.100 261 F CA 1.772 59.737 58.000 -0.059 0.000 1.260 261 F CB -0.343 38.586 39.000 -0.118 0.000 1.009 261 F HN 0.063 nan 8.300 nan 0.000 0.476 262 D N 0.828 121.314 120.400 0.143 0.000 2.116 262 D HA -0.251 4.379 4.640 -0.015 0.000 0.193 262 D C 2.360 178.619 176.300 -0.067 0.000 0.998 262 D CA 1.651 55.659 54.000 0.013 0.000 0.836 262 D CB -0.856 39.972 40.800 0.048 0.000 0.951 262 D HN 0.411 nan 8.370 nan 0.000 0.449 263 A N 1.093 123.893 122.820 -0.033 0.000 1.940 263 A HA -0.192 4.119 4.320 -0.015 0.000 0.219 263 A C 2.361 179.912 177.584 -0.055 0.000 1.176 263 A CA 2.493 54.511 52.037 -0.031 0.000 0.631 263 A CB -0.652 18.343 19.000 -0.008 0.000 0.814 263 A HN 0.350 nan 8.150 nan 0.000 0.446 264 S N -0.024 115.610 115.700 -0.110 0.000 2.423 264 S HA -0.082 4.379 4.470 -0.015 0.000 0.231 264 S C 1.791 176.338 174.600 -0.088 0.000 1.014 264 S CA 1.328 59.464 58.200 -0.106 0.000 0.965 264 S CB -0.717 62.372 63.200 -0.185 0.000 0.785 264 S HN 0.519 nan 8.310 nan 0.000 0.495 265 I N 1.376 121.843 120.570 -0.172 0.000 2.286 265 I HA -0.075 4.086 4.170 -0.015 0.000 0.245 265 I C 2.664 178.788 176.117 0.012 0.000 1.104 265 I CA 1.040 62.289 61.300 -0.085 0.000 1.397 265 I CB -0.299 37.505 38.000 -0.326 0.000 1.072 265 I HN 0.214 nan 8.210 nan 0.000 0.417 266 K N 1.015 121.397 120.400 -0.029 0.000 2.057 266 K HA -0.208 4.103 4.320 -0.015 0.000 0.207 266 K C 1.365 177.983 176.600 0.030 0.000 1.049 266 K CA 1.838 58.129 56.287 0.007 0.000 0.931 266 K CB -0.301 32.196 32.500 -0.006 0.000 0.714 266 K HN 0.441 nan 8.250 nan 0.000 0.440 267 D N -0.995 119.420 120.400 0.024 0.000 2.328 267 D HA 0.028 4.659 4.640 -0.015 0.000 0.226 267 D C 0.983 177.310 176.300 0.046 0.000 1.066 267 D CA 0.663 54.682 54.000 0.031 0.000 0.861 267 D CB 0.236 41.051 40.800 0.024 0.000 0.912 267 D HN 0.278 nan 8.370 nan 0.000 0.521 268 G N 0.133 108.975 108.800 0.069 0.000 2.184 268 G HA2 -0.391 3.560 3.960 -0.015 0.000 0.264 268 G HA3 -0.391 3.560 3.960 -0.015 0.000 0.264 268 G C 1.279 176.231 174.900 0.088 0.000 0.975 268 G CA 1.029 46.176 45.100 0.077 0.000 0.642 268 G HN 0.666 nan 8.290 nan 0.000 0.536 269 S N -0.963 114.801 115.700 0.108 0.000 2.371 269 S HA 0.277 4.738 4.470 -0.015 0.000 0.224 269 S C 1.196 175.949 174.600 0.256 0.000 1.029 269 S CA 1.108 59.410 58.200 0.170 0.000 0.978 269 S CB 0.090 63.420 63.200 0.217 0.000 0.833 269 S HN 1.122 nan 8.310 nan 0.000 0.466 270 L N 3.023 124.380 121.223 0.224 0.000 2.342 270 L HA 0.464 4.795 4.340 -0.015 0.000 0.285 270 L C 0.340 177.456 176.870 0.410 0.000 1.095 270 L CA -0.301 54.707 54.840 0.281 0.000 0.843 270 L CB 0.338 42.462 42.059 0.108 0.000 1.201 270 L HN 0.508 nan 8.230 nan 0.000 0.445 271 I N 1.509 122.315 120.570 0.393 0.000 4.154 271 I HA 0.644 4.805 4.170 -0.015 0.000 0.334 271 I C 0.589 177.023 176.117 0.529 0.000 1.371 271 I CA -0.121 61.391 61.300 0.353 0.000 1.110 271 I CB 0.287 38.398 38.000 0.185 0.000 1.085 271 I HN 0.567 nan 8.210 nan 0.000 0.398 272 G N 0.036 109.202 108.800 0.611 0.000 2.703 272 G HA2 0.560 4.511 3.960 -0.015 0.000 0.294 272 G HA3 0.560 4.511 3.960 -0.015 0.000 0.294 272 G C -1.454 173.736 174.900 0.484 0.000 1.451 272 G CA -0.282 45.133 45.100 0.526 0.000 0.869 272 G HN 0.018 nan 8.290 nan 0.000 0.516 273 T N -0.515 114.193 114.554 0.256 0.000 2.977 273 T HA 0.442 4.783 4.350 -0.015 0.000 0.345 273 T C -0.511 174.377 174.700 0.314 0.000 1.562 273 T CA -0.315 62.033 62.100 0.414 0.000 1.090 273 T CB 1.530 70.646 68.868 0.414 0.000 1.383 273 T HN 0.831 nan 8.240 nan 0.000 0.484 274 V N 2.919 123.117 119.914 0.473 0.000 2.763 274 V HA 0.590 4.701 4.120 -0.015 0.000 0.306 274 V C 0.799 176.830 176.094 -0.104 0.000 1.059 274 V CA 0.802 63.267 62.300 0.274 0.000 1.138 274 V CB 0.717 32.729 31.823 0.314 0.000 0.940 274 V HN 1.175 nan 8.190 nan 0.000 0.489 275 A N 3.794 126.380 122.820 -0.390 0.000 2.574 275 A HA 0.830 5.141 4.320 -0.015 0.000 0.297 275 A C -0.331 176.834 177.584 -0.699 0.000 1.062 275 A CA -0.183 51.437 52.037 -0.695 0.000 0.686 275 A CB 1.341 19.497 19.000 -1.405 0.000 1.285 275 A HN 1.452 nan 8.150 nan 0.000 0.403 276 A N 0.720 123.069 122.820 -0.785 0.000 2.425 276 A HA 0.565 4.876 4.320 -0.015 0.000 0.249 276 A C 1.483 178.446 177.584 -1.035 0.000 1.084 276 A CA 0.417 51.889 52.037 -0.942 0.000 0.781 276 A CB -0.005 18.172 19.000 -1.372 0.000 1.019 276 A HN 2.305 nan 8.150 nan 0.000 0.490 277 A N 2.359 124.668 122.820 -0.853 0.000 1.948 277 A HA -0.156 4.155 4.320 -0.015 0.000 0.220 277 A C 1.780 178.924 177.584 -0.732 0.000 1.177 277 A CA 1.759 53.168 52.037 -1.047 0.000 0.636 277 A CB -0.857 17.445 19.000 -1.163 0.000 0.815 277 A HN 1.204 nan 8.150 nan 0.000 0.449 278 W N -0.199 120.948 121.300 -0.255 0.000 2.721 278 W HA -0.004 4.648 4.660 -0.014 0.000 0.245 278 W C 0.858 177.379 176.519 0.002 0.000 1.276 278 W CA 0.692 57.992 57.345 -0.075 0.000 1.342 278 W CB -0.671 28.776 29.460 -0.021 0.000 1.135 278 W HN 0.455 nan 8.180 nan 0.000 0.654 279 E N 1.103 121.221 120.200 -0.136 0.000 2.347 279 E HA -0.078 4.263 4.350 -0.015 0.000 0.196 279 E C 2.502 179.225 176.600 0.206 0.000 1.008 279 E CA 0.787 57.223 56.400 0.059 0.000 0.852 279 E CB -0.041 29.534 29.700 -0.209 0.000 0.783 279 E HN 0.297 nan 8.360 nan 0.000 0.505 280 A N 2.580 125.471 122.820 0.117 0.000 1.873 280 A HA -0.168 4.143 4.320 -0.015 0.000 0.218 280 A C -0.074 177.307 177.584 -0.337 0.000 1.193 280 A CA 1.559 53.544 52.037 -0.087 0.000 0.629 280 A CB -1.517 17.310 19.000 -0.290 0.000 0.826 280 A HN 0.209 nan 8.150 nan 0.000 0.447 281 P HA -0.089 nan 4.420 nan 0.000 0.219 281 P C 1.550 178.779 177.300 -0.119 0.000 1.150 281 P CA 0.933 63.796 63.100 -0.395 0.000 0.814 281 P CB -0.200 31.418 31.700 -0.137 0.000 0.787 282 L N -1.833 119.419 121.223 0.048 0.000 2.017 282 L HA -0.126 4.205 4.340 -0.015 0.000 0.208 282 L C 2.785 179.722 176.870 0.111 0.000 1.073 282 L CA 1.456 56.381 54.840 0.141 0.000 0.745 282 L CB -1.226 41.016 42.059 0.305 0.000 0.894 282 L HN -0.120 nan 8.230 nan 0.000 0.432 283 F N 0.508 120.445 119.950 -0.022 0.000 2.134 283 F HA -0.223 4.293 4.527 -0.017 0.000 0.299 283 F C 2.562 178.169 175.800 -0.321 0.000 1.097 283 F CA 1.489 59.449 58.000 -0.067 0.000 1.264 283 F CB -0.080 38.967 39.000 0.078 0.000 1.001 283 F HN -0.087 nan 8.300 nan 0.000 0.479 284 M N -0.466 118.907 119.600 -0.378 0.000 2.108 284 M HA -0.237 4.234 4.480 -0.015 0.000 0.261 284 M C 2.022 178.047 176.300 -0.460 0.000 1.066 284 M CA 2.292 57.047 55.300 -0.909 0.000 1.107 284 M CB -0.701 31.282 32.600 -1.028 0.000 1.356 284 M HN 0.088 nan 8.290 nan 0.000 0.406 285 T N -0.248 114.157 114.554 -0.249 0.000 2.746 285 T HA -0.111 4.230 4.350 -0.015 0.000 0.267 285 T C 1.943 176.579 174.700 -0.106 0.000 1.039 285 T CA 1.736 63.766 62.100 -0.117 0.000 1.142 285 T CB -0.226 68.618 68.868 -0.040 0.000 0.866 285 T HN 0.331 nan 8.240 nan 0.000 0.444 286 S N 1.521 117.140 115.700 -0.136 0.000 2.399 286 S HA -0.112 4.349 4.470 -0.015 0.000 0.231 286 S C 2.438 176.926 174.600 -0.187 0.000 1.022 286 S CA 1.251 59.376 58.200 -0.125 0.000 0.983 286 S CB -0.389 62.740 63.200 -0.118 0.000 0.803 286 S HN 0.754 nan 8.310 nan 0.000 0.480 287 S N 0.942 116.472 115.700 -0.285 0.000 2.423 287 S HA 0.077 4.538 4.470 -0.015 0.000 0.231 287 S C 1.735 176.318 174.600 -0.028 0.000 1.014 287 S CA 1.074 59.163 58.200 -0.185 0.000 0.965 287 S CB -0.878 62.262 63.200 -0.099 0.000 0.785 287 S HN 0.807 nan 8.310 nan 0.000 0.495 288 G N 0.862 109.652 108.800 -0.018 0.000 2.187 288 G HA2 0.028 3.979 3.960 -0.015 0.000 0.261 288 G HA3 0.028 3.979 3.960 -0.015 0.000 0.261 288 G C 1.167 176.110 174.900 0.071 0.000 1.000 288 G CA 0.634 45.749 45.100 0.024 0.000 0.718 288 G HN 1.902 nan 8.290 nan 0.000 0.519 289 G N -2.627 106.258 108.800 0.141 0.000 2.175 289 G HA2 -0.090 3.861 3.960 -0.015 0.000 0.244 289 G HA3 -0.090 3.861 3.960 -0.015 0.000 0.244 289 G C 0.422 175.412 174.900 0.150 0.000 0.982 289 G CA 0.720 45.940 45.100 0.200 0.000 0.641 289 G HN 1.610 nan 8.290 nan 0.000 0.527 290 T N 0.777 115.423 114.554 0.152 0.000 2.853 290 T HA 0.470 4.811 4.350 -0.015 0.000 0.298 290 T C 1.638 176.488 174.700 0.249 0.000 0.978 290 T CA 1.568 63.754 62.100 0.143 0.000 1.152 290 T CB 0.886 69.835 68.868 0.135 0.000 0.914 290 T HN 1.912 nan 8.240 nan 0.000 0.539 291 G N 3.107 111.947 108.800 0.067 0.000 2.184 291 G HA2 -0.296 3.654 3.960 -0.015 0.000 0.264 291 G HA3 -0.296 3.654 3.960 -0.015 0.000 0.264 291 G C 0.502 175.234 174.900 -0.280 0.000 0.975 291 G CA 0.342 45.367 45.100 -0.124 0.000 0.642 291 G HN 0.950 nan 8.290 nan 0.000 0.536 292 S N -0.079 115.425 115.700 -0.326 0.000 2.558 292 S HA 0.428 4.889 4.470 -0.015 0.000 0.291 292 S C 1.958 176.357 174.600 -0.335 0.000 1.306 292 S CA 1.926 59.781 58.200 -0.574 0.000 1.056 292 S CB 0.326 63.410 63.200 -0.193 0.000 0.836 292 S HN 2.260 nan 8.310 nan 0.000 0.504 293 G N 3.823 112.435 108.800 -0.314 0.000 2.267 293 G HA2 -0.261 3.690 3.960 -0.015 0.000 0.257 293 G HA3 -0.261 3.690 3.960 -0.015 0.000 0.257 293 G C 0.505 175.279 174.900 -0.210 0.000 0.998 293 G CA 0.729 45.722 45.100 -0.178 0.000 0.620 293 G HN 0.738 nan 8.290 nan 0.000 0.529 294 E N -1.210 118.792 120.200 -0.330 0.000 2.490 294 E HA 0.208 4.548 4.350 -0.015 0.000 0.209 294 E C 0.606 176.898 176.600 -0.514 0.000 0.971 294 E CA -0.642 55.523 56.400 -0.393 0.000 0.988 294 E CB 0.364 29.802 29.700 -0.438 0.000 1.029 294 E HN 0.593 nan 8.360 nan 0.000 0.496 295 W N 2.196 123.211 121.300 -0.475 0.000 2.150 295 W HA 0.183 4.840 4.660 -0.005 0.000 0.341 295 W C 0.647 177.055 176.519 -0.184 0.000 1.276 295 W CA 0.009 57.099 57.345 -0.425 0.000 1.238 295 W CB 0.656 29.706 29.460 -0.685 0.000 1.128 295 W HN -0.155 nan 8.180 nan 0.000 0.581 296 Q N 0.970 120.843 119.800 0.121 0.000 2.377 296 Q HA 0.439 4.770 4.340 -0.015 0.000 0.279 296 Q C -1.417 174.772 176.000 0.315 0.000 1.049 296 Q CA -1.060 54.811 55.803 0.113 0.000 0.825 296 Q CB 2.333 30.828 28.738 -0.406 0.000 1.401 296 Q HN 0.225 nan 8.270 nan 0.000 0.404 297 V N 0.873 120.927 119.914 0.234 0.000 2.394 297 V HA 0.825 4.936 4.120 -0.015 0.000 0.282 297 V C -0.280 176.025 176.094 0.352 0.000 1.031 297 V CA -0.436 62.040 62.300 0.294 0.000 0.881 297 V CB 1.236 33.077 31.823 0.030 0.000 0.982 297 V HN 0.851 nan 8.190 nan 0.000 0.451 298 A N 4.141 127.241 122.820 0.467 0.000 2.423 298 A HA 0.792 5.103 4.320 -0.015 0.000 0.304 298 A C -0.570 177.177 177.584 0.271 0.000 1.104 298 A CA -0.810 51.435 52.037 0.348 0.000 0.757 298 A CB 1.449 20.661 19.000 0.353 0.000 1.313 298 A HN 0.626 nan 8.150 nan 0.000 0.423 299 Q N 0.530 120.413 119.800 0.139 0.000 2.421 299 Q HA 0.254 4.585 4.340 -0.015 0.000 0.255 299 Q C -0.178 175.788 176.000 -0.057 0.000 1.013 299 Q CA 0.079 55.911 55.803 0.048 0.000 0.895 299 Q CB 0.421 29.153 28.738 -0.010 0.000 1.271 299 Q HN 0.623 nan 8.270 nan 0.000 0.460 300 L N 1.042 122.178 121.223 -0.145 0.000 2.514 300 L HA 0.081 4.412 4.340 -0.015 0.000 0.280 300 L C 1.203 177.573 176.870 -0.832 0.000 1.223 300 L CA 0.055 54.622 54.840 -0.456 0.000 0.864 300 L CB -0.091 41.792 42.059 -0.292 0.000 1.118 300 L HN 0.669 nan 8.230 nan 0.000 0.494 301 G N 0.792 108.490 108.800 -1.835 0.000 2.588 301 G HA2 0.028 3.979 3.960 -0.015 0.000 0.278 301 G HA3 0.028 3.979 3.960 -0.015 0.000 0.278 301 G C -0.344 173.686 174.900 -1.449 0.000 1.307 301 G CA -0.368 43.785 45.100 -1.578 0.000 1.016 301 G HN 0.692 nan 8.290 nan 0.000 0.503 302 D N -0.125 119.753 120.400 -0.870 0.000 2.713 302 D HA 0.132 4.763 4.640 -0.015 0.000 0.229 302 D C 0.364 176.393 176.300 -0.451 0.000 1.136 302 D CA -0.527 53.178 54.000 -0.492 0.000 1.010 302 D CB -0.188 40.473 40.800 -0.232 0.000 1.084 302 D HN 0.385 nan 8.370 nan 0.000 0.495 303 W N 0.810 121.685 121.300 -0.708 0.000 3.013 303 W HA 0.193 4.844 4.660 -0.015 0.000 0.280 303 W C 0.485 176.192 176.519 -1.353 0.000 1.249 303 W CA -0.334 56.226 57.345 -1.309 0.000 1.577 303 W CB -0.453 27.542 29.460 -2.441 0.000 1.057 303 W HN 0.225 nan 8.180 nan 0.000 0.613 304 F N 0.476 120.271 119.950 -0.259 0.000 2.735 304 F HA 0.486 5.004 4.527 -0.015 0.000 0.304 304 F C 1.658 177.408 175.800 -0.083 0.000 1.119 304 F CA -0.018 57.882 58.000 -0.166 0.000 1.280 304 F CB -0.099 38.816 39.000 -0.142 0.000 0.994 304 F HN -0.020 nan 8.300 nan 0.000 0.520 305 G N 1.696 110.501 108.800 0.008 0.000 2.225 305 G HA2 -0.383 3.568 3.960 -0.015 0.000 0.267 305 G HA3 -0.383 3.568 3.960 -0.015 0.000 0.267 305 G C 1.011 175.919 174.900 0.014 0.000 1.024 305 G CA 0.766 45.872 45.100 0.011 0.000 0.784 305 G HN 0.535 nan 8.290 nan 0.000 0.507 306 N N 0.140 118.845 118.700 0.009 0.000 2.353 306 N HA 0.312 5.043 4.740 -0.015 0.000 0.185 306 N C 1.308 176.793 175.510 -0.041 0.000 1.098 306 N CA 1.029 54.077 53.050 -0.003 0.000 0.872 306 N CB -0.217 38.280 38.487 0.017 0.000 0.970 306 N HN 1.688 nan 8.380 nan 0.000 0.467 307 A N 0.547 123.332 122.820 -0.058 0.000 2.560 307 A HA 0.005 4.316 4.320 -0.015 0.000 0.299 307 A C 1.405 178.946 177.584 -0.072 0.000 1.484 307 A CA 1.349 53.350 52.037 -0.061 0.000 0.749 307 A CB -2.151 16.827 19.000 -0.037 0.000 1.072 307 A HN 1.347 nan 8.150 nan 0.000 0.426 308 G N -1.677 107.058 108.800 -0.108 0.000 2.189 308 G HA2 -0.298 3.653 3.960 -0.015 0.000 0.267 308 G HA3 -0.298 3.653 3.960 -0.015 0.000 0.267 308 G C 0.237 175.085 174.900 -0.086 0.000 0.975 308 G CA 1.102 46.136 45.100 -0.110 0.000 0.644 308 G HN 1.027 nan 8.290 nan 0.000 0.537 309 K N 0.327 120.684 120.400 -0.072 0.000 2.098 309 K HA 0.682 4.993 4.320 -0.015 0.000 0.257 309 K C 0.496 177.052 176.600 -0.075 0.000 0.999 309 K CA -0.005 56.246 56.287 -0.059 0.000 0.924 309 K CB 1.385 33.859 32.500 -0.043 0.000 1.028 309 K HN 0.213 nan 8.250 nan 0.000 0.466 310 T N -1.109 113.404 114.554 -0.068 0.000 2.870 310 T HA 0.755 5.096 4.350 -0.015 0.000 0.277 310 T C -0.211 174.436 174.700 -0.088 0.000 1.000 310 T CA -0.541 61.507 62.100 -0.087 0.000 0.982 310 T CB 1.349 70.171 68.868 -0.076 0.000 1.249 310 T HN 0.608 nan 8.240 nan 0.000 0.589 311 G N 0.858 109.587 108.800 -0.118 0.000 2.798 311 G HA2 0.727 4.678 3.960 -0.015 0.000 0.286 311 G HA3 0.727 4.678 3.960 -0.015 0.000 0.286 311 G C -3.092 171.748 174.900 -0.099 0.000 1.389 311 G CA -1.422 43.605 45.100 -0.122 0.000 0.894 311 G HN 0.617 nan 8.290 nan 0.000 0.488 312 P HA 0.314 nan 4.420 nan 0.000 0.284 312 P C -1.503 175.803 177.300 0.010 0.000 1.253 312 P CA -0.129 62.980 63.100 0.015 0.000 0.800 312 P CB 2.132 33.898 31.700 0.109 0.000 0.961 313 D N 1.816 122.263 120.400 0.078 0.000 2.386 313 D HA 0.423 5.054 4.640 -0.015 0.000 0.247 313 D C 0.634 177.142 176.300 0.348 0.000 1.336 313 D CA 0.168 54.244 54.000 0.128 0.000 0.976 313 D CB 0.692 41.506 40.800 0.024 0.000 1.257 313 D HN 0.668 nan 8.370 nan 0.000 0.570 314 G N 2.404 111.343 108.800 0.233 0.000 2.569 314 G HA2 0.331 4.282 3.960 -0.015 0.000 0.259 314 G HA3 0.331 4.282 3.960 -0.015 0.000 0.259 314 G C 0.541 175.537 174.900 0.161 0.000 1.263 314 G CA 0.240 45.430 45.100 0.150 0.000 0.928 314 G HN 1.771 nan 8.290 nan 0.000 0.572 315 G N -2.631 106.175 108.800 0.010 0.000 2.895 315 G HA2 0.502 4.453 3.960 -0.015 0.000 0.686 315 G HA3 0.502 4.453 3.960 -0.015 0.000 0.686 315 G C -0.371 174.205 174.900 -0.541 0.000 1.108 315 G CA 0.550 45.622 45.100 -0.047 0.000 0.761 315 G HN 2.206 nan 8.290 nan 0.000 0.611 316 S N -0.002 115.244 115.700 -0.757 0.000 2.588 316 S HA 0.968 5.429 4.470 -0.015 0.000 0.275 316 S C 0.453 174.561 174.600 -0.819 0.000 1.130 316 S CA -0.020 57.675 58.200 -0.841 0.000 0.855 316 S CB 2.020 64.973 63.200 -0.413 0.000 1.116 316 S HN 2.144 nan 8.310 nan 0.000 0.472 317 A N 0.958 123.434 122.820 -0.573 0.000 2.282 317 A HA 0.899 5.210 4.320 -0.015 0.000 0.324 317 A C -0.927 176.574 177.584 -0.139 0.000 1.119 317 A CA -0.709 51.197 52.037 -0.219 0.000 0.880 317 A CB 0.682 19.648 19.000 -0.056 0.000 1.294 317 A HN 0.636 nan 8.150 nan 0.000 0.493 318 V N 0.396 120.249 119.914 -0.102 0.000 2.448 318 V HA 0.649 4.760 4.120 -0.015 0.000 0.295 318 V C 0.400 176.455 176.094 -0.065 0.000 1.025 318 V CA -0.228 62.022 62.300 -0.083 0.000 0.859 318 V CB 0.996 32.717 31.823 -0.170 0.000 0.988 318 V HN 1.188 nan 8.190 nan 0.000 0.431 319 A N 4.354 127.161 122.820 -0.022 0.000 2.320 319 A HA 0.864 5.175 4.320 -0.015 0.000 0.334 319 A C -0.561 177.040 177.584 0.028 0.000 1.147 319 A CA -0.605 51.447 52.037 0.024 0.000 0.820 319 A CB 1.527 20.558 19.000 0.052 0.000 1.218 319 A HN 0.651 nan 8.150 nan 0.000 0.482 320 V N 2.814 122.765 119.914 0.063 0.000 2.432 320 V HA 0.254 4.365 4.120 -0.015 0.000 0.275 320 V C 0.201 176.344 176.094 0.081 0.000 1.043 320 V CA -0.157 62.177 62.300 0.058 0.000 0.925 320 V CB 0.718 32.579 31.823 0.063 0.000 0.985 320 V HN 0.711 nan 8.190 nan 0.000 0.466 321 L N 3.965 125.218 121.223 0.050 0.000 2.399 321 L HA 0.360 4.691 4.340 -0.015 0.000 0.266 321 L C 1.801 178.697 176.870 0.043 0.000 1.114 321 L CA -0.375 54.489 54.840 0.040 0.000 0.804 321 L CB 0.426 42.493 42.059 0.014 0.000 1.146 321 L HN 0.677 nan 8.230 nan 0.000 0.451 322 K N 1.571 121.991 120.400 0.033 0.000 2.066 322 K HA -0.250 4.061 4.320 -0.015 0.000 0.221 322 K C 0.806 177.420 176.600 0.024 0.000 1.056 322 K CA 2.200 58.505 56.287 0.029 0.000 0.950 322 K CB 0.026 32.523 32.500 -0.004 0.000 0.726 322 K HN 0.635 nan 8.250 nan 0.000 0.456 323 N N 0.820 119.525 118.700 0.008 0.000 2.273 323 N HA -0.018 4.713 4.740 -0.015 0.000 0.231 323 N C -0.606 174.902 175.510 -0.004 0.000 1.134 323 N CA 0.023 53.072 53.050 -0.001 0.000 0.856 323 N CB 0.875 39.357 38.487 -0.008 0.000 1.068 323 N HN 0.093 nan 8.380 nan 0.000 0.510 324 S N 0.786 116.489 115.700 0.005 0.000 2.525 324 S HA 0.066 4.526 4.470 -0.015 0.000 0.285 324 S C 1.321 175.900 174.600 -0.035 0.000 1.283 324 S CA -0.021 58.180 58.200 0.001 0.000 1.072 324 S CB 0.757 63.965 63.200 0.015 0.000 0.867 324 S HN 0.170 nan 8.310 nan 0.000 0.492 325 K N 2.979 123.335 120.400 -0.073 0.000 2.296 325 K HA 0.021 4.332 4.320 -0.015 0.000 0.200 325 K C 0.147 176.467 176.600 -0.466 0.000 1.048 325 K CA 0.696 56.837 56.287 -0.244 0.000 0.966 325 K CB -0.011 32.328 32.500 -0.268 0.000 0.754 325 K HN 0.678 nan 8.250 nan 0.000 0.466 326 H N 0.322 119.377 119.070 -0.025 0.000 2.386 326 H HA 0.142 4.689 4.556 -0.015 0.000 0.232 326 H C -1.998 173.270 175.328 -0.100 0.000 1.416 326 H CA -1.638 54.379 56.048 -0.052 0.000 1.285 326 H CB 0.971 30.709 29.762 -0.040 0.000 1.625 326 H HN 0.046 nan 8.280 nan 0.000 0.521 327 P HA -0.168 nan 4.420 nan 0.000 0.217 327 P C 1.764 178.805 177.300 -0.431 0.000 1.150 327 P CA 1.000 64.010 63.100 -0.150 0.000 0.832 327 P CB 0.796 32.462 31.700 -0.056 0.000 0.787 328 K N 0.334 120.333 120.400 -0.667 0.000 2.026 328 K HA -0.178 4.133 4.320 -0.015 0.000 0.208 328 K C 1.934 178.384 176.600 -0.251 0.000 1.048 328 K CA 1.647 57.443 56.287 -0.818 0.000 0.929 328 K CB -0.102 32.095 32.500 -0.505 0.000 0.713 328 K HN -0.031 nan 8.250 nan 0.000 0.439 329 E N 0.032 120.172 120.200 -0.101 0.000 2.158 329 E HA -0.037 4.304 4.350 -0.015 0.000 0.191 329 E C 1.707 178.296 176.600 -0.020 0.000 0.982 329 E CA 0.886 57.280 56.400 -0.010 0.000 0.823 329 E CB -0.067 29.642 29.700 0.015 0.000 0.766 329 E HN 0.398 nan 8.360 nan 0.000 0.468 330 A N 0.977 123.774 122.820 -0.038 0.000 1.908 330 A HA -0.212 4.098 4.320 -0.015 0.000 0.218 330 A C 2.063 179.615 177.584 -0.053 0.000 1.181 330 A CA 1.479 53.498 52.037 -0.030 0.000 0.627 330 A CB -0.339 18.642 19.000 -0.031 0.000 0.818 330 A HN 0.129 nan 8.150 nan 0.000 0.445 331 M N -1.125 118.431 119.600 -0.074 0.000 2.200 331 M HA -0.079 4.392 4.480 -0.015 0.000 0.265 331 M C 2.005 178.185 176.300 -0.200 0.000 1.066 331 M CA 1.770 57.031 55.300 -0.065 0.000 1.127 331 M CB -1.146 31.522 32.600 0.113 0.000 1.379 331 M HN 0.616 nan 8.290 nan 0.000 0.420 332 E N 0.771 120.922 120.200 -0.081 0.000 2.033 332 E HA -0.239 4.102 4.350 -0.015 0.000 0.199 332 E C 1.848 178.302 176.600 -0.244 0.000 1.011 332 E CA 1.810 58.163 56.400 -0.077 0.000 0.815 332 E CB -0.594 29.176 29.700 0.116 0.000 0.755 332 E HN 0.355 nan 8.360 nan 0.000 0.451 333 F N 0.407 120.057 119.950 -0.500 0.000 2.126 333 F HA -0.165 4.353 4.527 -0.015 0.000 0.299 333 F C 1.967 177.483 175.800 -0.473 0.000 1.096 333 F CA 1.568 58.985 58.000 -0.971 0.000 1.255 333 F CB -0.547 37.813 39.000 -1.065 0.000 0.997 333 F HN 0.242 nan 8.300 nan 0.000 0.479 334 L N 1.027 121.867 121.223 -0.638 0.000 2.056 334 L HA -0.144 4.187 4.340 -0.015 0.000 0.207 334 L C 2.022 178.661 176.870 -0.384 0.000 1.078 334 L CA 2.417 56.889 54.840 -0.613 0.000 0.749 334 L CB -1.300 40.550 42.059 -0.349 0.000 0.901 334 L HN 0.336 nan 8.230 nan 0.000 0.433 335 D N -1.647 118.527 120.400 -0.377 0.000 2.104 335 D HA -0.326 4.305 4.640 -0.015 0.000 0.194 335 D C 1.972 178.206 176.300 -0.110 0.000 0.994 335 D CA 1.763 55.630 54.000 -0.221 0.000 0.830 335 D CB -0.430 39.956 40.800 -0.691 0.000 0.959 335 D HN 0.502 nan 8.370 nan 0.000 0.452 336 W N -0.047 121.060 121.300 -0.322 0.000 2.333 336 W HA -0.214 4.437 4.660 -0.015 0.000 0.316 336 W C 2.024 178.399 176.519 -0.239 0.000 1.215 336 W CA 1.771 59.004 57.345 -0.187 0.000 1.278 336 W CB -0.881 28.557 29.460 -0.037 0.000 1.154 336 W HN 0.066 nan 8.180 nan 0.000 0.486 337 F N 2.065 121.766 119.950 -0.415 0.000 2.065 337 F HA -0.328 4.190 4.527 -0.015 0.000 0.298 337 F C 1.972 177.521 175.800 -0.418 0.000 1.112 337 F CA 2.490 60.159 58.000 -0.552 0.000 1.212 337 F CB -0.801 37.696 39.000 -0.839 0.000 0.975 337 F HN -0.176 nan 8.300 nan 0.000 0.476 338 N N -0.636 118.004 118.700 -0.100 0.000 2.550 338 N HA -0.055 4.676 4.740 -0.015 0.000 0.186 338 N C 1.283 176.774 175.510 -0.032 0.000 1.110 338 N CA 1.341 54.409 53.050 0.029 0.000 0.912 338 N CB -0.501 38.122 38.487 0.227 0.000 0.968 338 N HN 0.468 nan 8.380 nan 0.000 0.448 339 T N -3.165 111.250 114.554 -0.231 0.000 3.092 339 T HA 0.153 4.494 4.350 -0.015 0.000 0.258 339 T C 0.498 174.948 174.700 -0.416 0.000 1.031 339 T CA -0.285 61.637 62.100 -0.297 0.000 0.925 339 T CB 0.140 68.828 68.868 -0.301 0.000 1.036 339 T HN -0.191 nan 8.240 nan 0.000 0.544 340 Q N 2.059 121.505 119.800 -0.589 0.000 3.184 340 Q HA 0.274 4.605 4.340 -0.015 0.000 0.288 340 Q C 1.538 177.305 176.000 -0.389 0.000 1.412 340 Q CA -0.182 55.257 55.803 -0.607 0.000 0.991 340 Q CB -0.071 28.141 28.738 -0.877 0.000 1.688 340 Q HN 0.339 nan 8.270 nan 0.000 0.554 341 V N 2.444 122.194 119.914 -0.272 0.000 2.250 341 V HA -0.256 3.855 4.120 -0.015 0.000 0.250 341 V C -0.541 175.456 176.094 -0.162 0.000 1.060 341 V CA 2.288 64.480 62.300 -0.180 0.000 1.030 341 V CB -1.490 30.255 31.823 -0.130 0.000 0.643 341 V HN 0.448 nan 8.190 nan 0.000 0.445 342 P HA -0.102 nan 4.420 nan 0.000 0.218 342 P C 0.921 178.132 177.300 -0.149 0.000 1.149 342 P CA 1.433 64.444 63.100 -0.149 0.000 0.817 342 P CB -0.075 31.547 31.700 -0.130 0.000 0.785 343 D N -0.004 120.292 120.400 -0.174 0.000 2.117 343 D HA -0.072 4.559 4.640 -0.015 0.000 0.198 343 D C 2.209 178.422 176.300 -0.144 0.000 0.982 343 D CA 0.904 54.809 54.000 -0.160 0.000 0.828 343 D CB -0.795 39.871 40.800 -0.224 0.000 0.967 343 D HN 0.198 nan 8.370 nan 0.000 0.464 344 L N 0.396 121.506 121.223 -0.188 0.000 2.046 344 L HA -0.144 4.187 4.340 -0.015 0.000 0.208 344 L C 2.584 179.452 176.870 -0.003 0.000 1.077 344 L CA 0.640 55.418 54.840 -0.103 0.000 0.747 344 L CB -0.566 41.428 42.059 -0.109 0.000 0.896 344 L HN -0.075 nan 8.230 nan 0.000 0.432 345 V N 0.123 120.017 119.914 -0.034 0.000 2.332 345 V HA -0.302 3.809 4.120 -0.015 0.000 0.248 345 V C 2.769 178.860 176.094 -0.005 0.000 1.055 345 V CA 2.064 64.353 62.300 -0.018 0.000 1.038 345 V CB -0.745 30.992 31.823 -0.145 0.000 0.651 345 V HN 0.684 nan 8.190 nan 0.000 0.450 346 S N -0.172 115.499 115.700 -0.048 0.000 2.419 346 S HA -0.272 4.189 4.470 -0.015 0.000 0.235 346 S C 1.705 176.454 174.600 0.249 0.000 1.019 346 S CA 1.302 59.533 58.200 0.052 0.000 0.982 346 S CB -0.455 62.753 63.200 0.013 0.000 0.789 346 S HN 0.675 nan 8.310 nan 0.000 0.490 347 Q N 0.651 120.567 119.800 0.193 0.000 2.444 347 Q HA 0.200 4.531 4.340 -0.015 0.000 0.206 347 Q C 1.477 177.656 176.000 0.298 0.000 0.948 347 Q CA 0.620 56.549 55.803 0.210 0.000 0.946 347 Q CB -0.055 28.761 28.738 0.130 0.000 1.027 347 Q HN 0.872 nan 8.270 nan 0.000 0.513 348 G N 0.785 109.873 108.800 0.479 0.000 2.176 348 G HA2 -0.255 3.696 3.960 -0.015 0.000 0.253 348 G HA3 -0.255 3.696 3.960 -0.015 0.000 0.253 348 G C 0.166 175.333 174.900 0.445 0.000 0.979 348 G CA -0.108 45.330 45.100 0.563 0.000 0.641 348 G HN 0.289 nan 8.290 nan 0.000 0.530 349 L N 0.738 122.150 121.223 0.316 0.000 2.417 349 L HA 0.473 4.803 4.340 -0.015 0.000 0.268 349 L C 0.773 177.790 176.870 0.246 0.000 1.158 349 L CA -0.769 54.214 54.840 0.237 0.000 0.819 349 L CB 1.442 43.587 42.059 0.144 0.000 1.112 349 L HN -0.070 nan 8.230 nan 0.000 0.458 350 V N 3.738 123.786 119.914 0.224 0.000 2.304 350 V HA 0.204 4.315 4.120 -0.015 0.000 0.262 350 V C -2.070 174.128 176.094 0.174 0.000 1.061 350 V CA -1.646 60.780 62.300 0.210 0.000 0.872 350 V CB 0.589 32.526 31.823 0.190 0.000 1.077 350 V HN 0.607 nan 8.190 nan 0.000 0.480 351 P HA 0.110 nan 4.420 nan 0.000 0.266 351 P C 0.715 178.114 177.300 0.164 0.000 1.195 351 P CA 0.084 63.262 63.100 0.130 0.000 0.768 351 P CB 0.973 32.717 31.700 0.073 0.000 0.838 352 A N 3.214 126.165 122.820 0.219 0.000 2.066 352 A HA 0.160 4.471 4.320 -0.015 0.000 0.218 352 A C 1.168 178.952 177.584 0.333 0.000 1.157 352 A CA 0.979 53.184 52.037 0.280 0.000 0.670 352 A CB -1.022 18.165 19.000 0.312 0.000 0.804 352 A HN 0.636 nan 8.150 nan 0.000 0.453 353 A N 0.203 123.194 122.820 0.284 0.000 2.498 353 A HA 0.381 4.692 4.320 -0.015 0.000 0.239 353 A C 1.178 178.744 177.584 -0.030 0.000 1.068 353 A CA 0.794 52.842 52.037 0.018 0.000 0.766 353 A CB -0.082 18.857 19.000 -0.102 0.000 1.003 353 A HN 0.809 nan 8.150 nan 0.000 0.497 354 T N -1.727 112.757 114.554 -0.117 0.000 3.132 354 T HA 0.086 4.426 4.350 -0.015 0.000 0.274 354 T C 1.195 175.834 174.700 -0.102 0.000 1.011 354 T CA 0.571 62.629 62.100 -0.071 0.000 0.899 354 T CB -0.531 68.314 68.868 -0.039 0.000 1.089 354 T HN 0.837 nan 8.240 nan 0.000 0.543 355 T N 0.277 114.738 114.554 -0.155 0.000 2.915 355 T HA 0.028 4.369 4.350 -0.015 0.000 0.269 355 T C 0.576 175.218 174.700 -0.096 0.000 1.071 355 T CA 0.789 62.805 62.100 -0.139 0.000 1.132 355 T CB -0.389 68.372 68.868 -0.178 0.000 0.878 355 T HN 0.851 nan 8.240 nan 0.000 0.479 356 E N 1.099 121.246 120.200 -0.089 0.000 2.412 356 E HA 0.425 4.766 4.350 -0.015 0.000 0.279 356 E C -1.948 174.618 176.600 -0.055 0.000 0.984 356 E CA -1.219 55.140 56.400 -0.068 0.000 0.788 356 E CB 0.978 30.634 29.700 -0.075 0.000 1.277 356 E HN 0.219 nan 8.360 nan 0.000 0.455 357 D N 0.664 121.038 120.400 -0.043 0.000 2.344 357 D HA 0.410 5.040 4.640 -0.015 0.000 0.244 357 D C -0.499 175.779 176.300 -0.037 0.000 1.134 357 D CA -0.532 53.450 54.000 -0.030 0.000 0.930 357 D CB 1.076 41.863 40.800 -0.021 0.000 1.175 357 D HN 0.615 nan 8.370 nan 0.000 0.437 358 A N 1.375 124.183 122.820 -0.020 0.000 2.276 358 A HA 0.377 4.688 4.320 -0.015 0.000 0.300 358 A C -0.136 177.423 177.584 -0.041 0.000 1.235 358 A CA -0.714 51.308 52.037 -0.025 0.000 0.867 358 A CB 0.215 19.229 19.000 0.025 0.000 1.137 358 A HN 0.465 nan 8.150 nan 0.000 0.527 359 E N 1.746 121.898 120.200 -0.081 0.000 2.191 359 E HA 0.309 4.650 4.350 -0.015 0.000 0.274 359 E C -0.456 176.052 176.600 -0.155 0.000 0.948 359 E CA -0.415 55.928 56.400 -0.095 0.000 0.802 359 E CB 1.477 31.120 29.700 -0.095 0.000 1.137 359 E HN 0.560 nan 8.360 nan 0.000 0.397 360 T N 4.376 118.850 114.554 -0.134 0.000 2.853 360 T HA 0.181 4.521 4.350 -0.015 0.000 0.298 360 T C -2.165 172.387 174.700 -0.247 0.000 0.978 360 T CA -0.888 61.108 62.100 -0.174 0.000 1.152 360 T CB 0.159 69.004 68.868 -0.039 0.000 0.914 360 T HN 0.094 nan 8.240 nan 0.000 0.539 361 P HA 0.152 nan 4.420 nan 0.000 0.268 361 P C 0.637 177.859 177.300 -0.131 0.000 1.205 361 P CA -0.102 62.741 63.100 -0.428 0.000 0.771 361 P CB 0.508 31.684 31.700 -0.873 0.000 0.858 362 S N 1.663 117.334 115.700 -0.049 0.000 2.383 362 S HA -0.201 4.260 4.470 -0.015 0.000 0.229 362 S C 1.390 176.064 174.600 0.124 0.000 1.030 362 S CA 1.565 59.789 58.200 0.040 0.000 1.002 362 S CB -0.543 62.675 63.200 0.030 0.000 0.829 362 S HN 0.582 nan 8.310 nan 0.000 0.467 363 E N 0.347 120.638 120.200 0.151 0.000 2.150 363 E HA -0.066 4.275 4.350 -0.015 0.000 0.193 363 E C 1.559 178.411 176.600 0.419 0.000 0.985 363 E CA 0.782 57.331 56.400 0.249 0.000 0.814 363 E CB -0.242 29.600 29.700 0.237 0.000 0.752 363 E HN 0.579 nan 8.360 nan 0.000 0.466 364 W N 1.111 122.500 121.300 0.148 0.000 2.379 364 W HA -0.078 4.573 4.660 -0.015 0.000 0.307 364 W C 2.652 179.366 176.519 0.326 0.000 1.200 364 W CA 1.352 58.838 57.345 0.235 0.000 1.297 364 W CB -1.371 28.190 29.460 0.168 0.000 1.140 364 W HN 0.145 nan 8.180 nan 0.000 0.507 365 S N -0.982 114.978 115.700 0.432 0.000 2.368 365 S HA -0.184 4.276 4.470 -0.015 0.000 0.225 365 S C 1.733 176.505 174.600 0.287 0.000 1.030 365 S CA 1.886 60.270 58.200 0.306 0.000 0.999 365 S CB -1.227 62.070 63.200 0.161 0.000 0.844 365 S HN 0.184 nan 8.310 nan 0.000 0.459 366 T N 2.000 116.703 114.554 0.247 0.000 2.635 366 T HA -0.111 4.230 4.350 -0.015 0.000 0.267 366 T C 1.283 176.102 174.700 0.198 0.000 1.040 366 T CA 1.693 63.907 62.100 0.189 0.000 1.156 366 T CB -0.765 68.199 68.868 0.160 0.000 0.863 366 T HN 0.450 nan 8.240 nan 0.000 0.430 367 F N 1.047 121.059 119.950 0.103 0.000 2.091 367 F HA -0.079 4.442 4.527 -0.011 0.000 0.299 367 F C 0.989 176.724 175.800 -0.109 0.000 1.103 367 F CA 1.231 59.213 58.000 -0.029 0.000 1.228 367 F CB -0.360 38.562 39.000 -0.131 0.000 0.984 367 F HN 0.106 nan 8.300 nan 0.000 0.477 368 F N 1.130 121.242 119.950 0.270 0.000 2.913 368 F HA 0.293 4.811 4.527 -0.015 0.000 0.293 368 F C 1.421 177.240 175.800 0.032 0.000 1.223 368 F CA 0.246 58.332 58.000 0.143 0.000 1.393 368 F CB -0.425 38.648 39.000 0.121 0.000 1.102 368 F HN 0.133 nan 8.300 nan 0.000 0.524 369 G N 0.533 109.375 108.800 0.069 0.000 2.361 369 G HA2 -0.112 3.839 3.960 -0.015 0.000 0.294 369 G HA3 -0.112 3.839 3.960 -0.015 0.000 0.294 369 G C 1.294 176.228 174.900 0.056 0.000 1.004 369 G CA 0.513 45.626 45.100 0.022 0.000 0.870 369 G HN 1.245 nan 8.290 nan 0.000 0.510 370 G N -1.849 107.009 108.800 0.098 0.000 2.194 370 G HA2 -0.251 3.700 3.960 -0.015 0.000 0.236 370 G HA3 -0.251 3.700 3.960 -0.015 0.000 0.236 370 G C 0.366 175.314 174.900 0.080 0.000 0.987 370 G CA 1.017 46.165 45.100 0.080 0.000 0.635 370 G HN 1.358 nan 8.290 nan 0.000 0.520 371 Q N 0.972 120.833 119.800 0.101 0.000 2.313 371 Q HA 0.310 4.641 4.340 -0.015 0.000 0.266 371 Q C -0.610 175.403 176.000 0.022 0.000 0.989 371 Q CA -0.312 55.524 55.803 0.056 0.000 0.890 371 Q CB 0.463 29.236 28.738 0.058 0.000 1.200 371 Q HN 0.173 nan 8.270 nan 0.000 0.396 372 D N 4.937 125.326 120.400 -0.018 0.000 2.441 372 D HA -0.008 4.623 4.640 -0.015 0.000 0.243 372 D C 1.108 177.314 176.300 -0.157 0.000 1.257 372 D CA -0.039 53.926 54.000 -0.059 0.000 1.027 372 D CB -0.041 40.733 40.800 -0.044 0.000 1.084 372 D HN 0.654 nan 8.370 nan 0.000 0.514 373 I N 0.609 121.021 120.570 -0.264 0.000 2.617 373 I HA -0.107 4.054 4.170 -0.015 0.000 0.256 373 I C 1.854 177.450 176.117 -0.869 0.000 1.167 373 I CA 0.365 61.303 61.300 -0.604 0.000 1.469 373 I CB -0.231 37.242 38.000 -0.878 0.000 1.098 373 I HN 0.187 nan 8.210 nan 0.000 0.436 374 M N 2.163 121.482 119.600 -0.469 0.000 2.213 374 M HA -0.182 4.289 4.480 -0.015 0.000 0.263 374 M C 2.238 178.469 176.300 -0.115 0.000 1.062 374 M CA 1.802 56.963 55.300 -0.231 0.000 1.105 374 M CB -0.575 32.015 32.600 -0.017 0.000 1.385 374 M HN 0.307 nan 8.290 nan 0.000 0.417 375 K N -0.388 119.938 120.400 -0.124 0.000 2.063 375 K HA -0.208 4.103 4.320 -0.015 0.000 0.208 375 K C 1.646 178.224 176.600 -0.037 0.000 1.048 375 K CA 1.637 57.892 56.287 -0.054 0.000 0.928 375 K CB -0.222 32.250 32.500 -0.046 0.000 0.713 375 K HN 0.303 nan 8.250 nan 0.000 0.442 376 E N 0.226 120.359 120.200 -0.112 0.000 2.110 376 E HA -0.168 4.173 4.350 -0.015 0.000 0.193 376 E C 1.988 178.678 176.600 0.151 0.000 0.988 376 E CA 1.031 57.415 56.400 -0.026 0.000 0.804 376 E CB -0.254 29.398 29.700 -0.081 0.000 0.745 376 E HN 0.339 nan 8.360 nan 0.000 0.458 377 F N 1.669 121.648 119.950 0.050 0.000 2.113 377 F HA -0.109 4.408 4.527 -0.015 0.000 0.297 377 F C 2.182 178.014 175.800 0.054 0.000 1.103 377 F CA 0.795 58.830 58.000 0.059 0.000 1.248 377 F CB -0.781 38.270 39.000 0.084 0.000 0.999 377 F HN -0.056 nan 8.300 nan 0.000 0.475 378 K N -0.046 120.492 120.400 0.231 0.000 2.057 378 K HA -0.097 4.214 4.320 -0.015 0.000 0.207 378 K C 1.989 178.650 176.600 0.101 0.000 1.049 378 K CA 1.581 57.952 56.287 0.139 0.000 0.931 378 K CB -1.446 31.110 32.500 0.094 0.000 0.714 378 K HN 0.234 nan 8.250 nan 0.000 0.440 379 T N 1.618 116.225 114.554 0.089 0.000 2.746 379 T HA -0.122 4.219 4.350 -0.015 0.000 0.267 379 T C 2.008 176.748 174.700 0.068 0.000 1.039 379 T CA 1.584 63.723 62.100 0.065 0.000 1.142 379 T CB -0.255 68.644 68.868 0.050 0.000 0.866 379 T HN 0.352 nan 8.240 nan 0.000 0.444 380 A N 2.035 124.915 122.820 0.100 0.000 1.877 380 A HA -0.166 4.145 4.320 -0.015 0.000 0.216 380 A C 2.262 179.881 177.584 0.057 0.000 1.186 380 A CA 1.617 53.700 52.037 0.077 0.000 0.620 380 A CB -0.914 18.155 19.000 0.114 0.000 0.822 380 A HN 0.532 nan 8.150 nan 0.000 0.443 381 N N 0.196 118.946 118.700 0.082 0.000 2.060 381 N HA -0.213 4.517 4.740 -0.015 0.000 0.195 381 N C 1.040 176.577 175.510 0.046 0.000 1.028 381 N CA 1.765 54.856 53.050 0.068 0.000 0.861 381 N CB -0.236 38.307 38.487 0.092 0.000 1.029 381 N HN 0.466 nan 8.380 nan 0.000 0.428 382 N N 0.724 119.450 118.700 0.043 0.000 2.459 382 N HA -0.060 4.671 4.740 -0.015 0.000 0.181 382 N C 0.320 175.839 175.510 0.014 0.000 1.046 382 N CA 0.667 53.733 53.050 0.028 0.000 0.904 382 N CB -0.341 38.162 38.487 0.026 0.000 0.964 382 N HN 0.358 nan 8.380 nan 0.000 0.444 383 N N -0.231 118.476 118.700 0.012 0.000 2.235 383 N HA 0.172 4.903 4.740 -0.015 0.000 0.209 383 N C -0.274 175.229 175.510 -0.012 0.000 1.122 383 N CA -0.151 52.897 53.050 -0.004 0.000 0.845 383 N CB 0.523 39.004 38.487 -0.011 0.000 1.004 383 N HN 0.125 nan 8.380 nan 0.000 0.499 384 M N 1.000 120.598 119.600 -0.004 0.000 2.113 384 M HA 0.371 4.842 4.480 -0.015 0.000 0.352 384 M C 0.184 176.478 176.300 -0.010 0.000 1.170 384 M CA -0.715 54.578 55.300 -0.011 0.000 1.053 384 M CB 0.723 33.325 32.600 0.002 0.000 1.601 384 M HN 0.002 nan 8.290 nan 0.000 0.459 385 G N 3.434 112.224 108.800 -0.018 0.000 2.544 385 G HA2 0.133 4.084 3.960 -0.015 0.000 0.242 385 G HA3 0.133 4.084 3.960 -0.015 0.000 0.242 385 G C -0.662 174.242 174.900 0.007 0.000 1.247 385 G CA -0.568 44.527 45.100 -0.008 0.000 0.840 385 G HN 0.740 nan 8.290 nan 0.000 0.578 386 D N -0.353 120.049 120.400 0.005 0.000 2.372 386 D HA 0.362 4.993 4.640 -0.015 0.000 0.243 386 D C -0.817 175.501 176.300 0.031 0.000 1.121 386 D CA 0.596 54.599 54.000 0.005 0.000 0.898 386 D CB 1.480 42.267 40.800 -0.023 0.000 1.202 386 D HN 0.140 nan 8.370 nan 0.000 0.428 387 F N 0.599 120.436 119.950 -0.188 0.000 2.653 387 F HA 0.161 4.679 4.527 -0.015 0.000 0.327 387 F C -0.449 175.111 175.800 -0.401 0.000 1.195 387 F CA -0.498 57.283 58.000 -0.364 0.000 0.993 387 F CB 1.502 40.157 39.000 -0.574 0.000 1.259 387 F HN -0.010 nan 8.300 nan 0.000 0.478 388 T N 5.625 119.818 114.554 -0.602 0.000 2.794 388 T HA 0.248 4.589 4.350 -0.015 0.000 0.296 388 T C -1.002 173.438 174.700 -0.434 0.000 0.949 388 T CA 0.253 62.170 62.100 -0.304 0.000 1.101 388 T CB 0.049 68.868 68.868 -0.082 0.000 0.905 388 T HN 0.317 nan 8.240 nan 0.000 0.516 389 Y N 3.680 123.948 120.300 -0.053 0.000 2.335 389 Y HA 0.370 4.910 4.550 -0.016 0.000 0.339 389 Y C 0.940 176.651 175.900 -0.314 0.000 0.987 389 Y CA -1.439 56.566 58.100 -0.158 0.000 1.140 389 Y CB 0.606 38.924 38.460 -0.235 0.000 1.173 389 Y HN 0.605 nan 8.280 nan 0.000 0.486 390 M N 3.658 122.864 119.600 -0.656 0.000 2.250 390 M HA 0.356 4.827 4.480 -0.015 0.000 0.325 390 M C -2.663 173.320 176.300 -0.529 0.000 1.084 390 M CA -1.576 53.095 55.300 -1.048 0.000 1.161 390 M CB -0.080 31.588 32.600 -1.554 0.000 1.481 390 M HN 0.249 nan 8.290 nan 0.000 0.449 391 P HA 0.197 nan 4.420 nan 0.000 0.271 391 P C 0.705 177.602 177.300 -0.671 0.000 1.216 391 P CA 0.859 63.804 63.100 -0.258 0.000 0.771 391 P CB 0.828 32.534 31.700 0.009 0.000 0.864 392 G N 2.307 110.791 108.800 -0.526 0.000 2.175 392 G HA2 -0.349 3.601 3.960 -0.015 0.000 0.244 392 G HA3 -0.349 3.601 3.960 -0.015 0.000 0.244 392 G C 0.687 175.399 174.900 -0.315 0.000 0.982 392 G CA 0.072 44.750 45.100 -0.703 0.000 0.641 392 G HN 0.508 nan 8.290 nan 0.000 0.527 393 F N 2.887 122.656 119.950 -0.301 0.000 2.287 393 F HA -0.105 4.413 4.527 -0.016 0.000 0.301 393 F C 2.599 178.373 175.800 -0.043 0.000 1.069 393 F CA 2.391 60.313 58.000 -0.131 0.000 1.372 393 F CB -0.109 38.896 39.000 0.009 0.000 1.056 393 F HN 0.448 nan 8.300 nan 0.000 0.523 394 S N 0.396 116.061 115.700 -0.058 0.000 2.383 394 S HA -0.250 4.211 4.470 -0.015 0.000 0.229 394 S C 2.284 176.780 174.600 -0.174 0.000 1.030 394 S CA 0.983 59.123 58.200 -0.100 0.000 1.002 394 S CB -1.248 61.939 63.200 -0.022 0.000 0.829 394 S HN 0.448 nan 8.310 nan 0.000 0.467 395 A N 1.519 124.241 122.820 -0.164 0.000 1.898 395 A HA 0.119 4.430 4.320 -0.015 0.000 0.216 395 A C 2.428 179.898 177.584 -0.191 0.000 1.181 395 A CA 1.463 53.419 52.037 -0.136 0.000 0.620 395 A CB -1.053 17.889 19.000 -0.096 0.000 0.819 395 A HN 0.456 nan 8.150 nan 0.000 0.442 396 V N 0.058 119.793 119.914 -0.299 0.000 2.295 396 V HA -0.269 3.842 4.120 -0.015 0.000 0.246 396 V C 3.062 178.929 176.094 -0.379 0.000 1.049 396 V CA 2.008 64.120 62.300 -0.314 0.000 1.024 396 V CB -1.393 30.231 31.823 -0.331 0.000 0.648 396 V HN 0.599 nan 8.190 nan 0.000 0.447 397 A N 0.028 122.475 122.820 -0.621 0.000 1.908 397 A HA -0.138 4.173 4.320 -0.015 0.000 0.218 397 A C 2.406 179.890 177.584 -0.168 0.000 1.181 397 A CA 2.273 54.089 52.037 -0.368 0.000 0.627 397 A CB -0.788 18.040 19.000 -0.287 0.000 0.818 397 A HN 0.594 nan 8.150 nan 0.000 0.445 398 A N -0.496 122.234 122.820 -0.149 0.000 1.898 398 A HA -0.088 4.223 4.320 -0.015 0.000 0.216 398 A C 2.066 179.605 177.584 -0.075 0.000 1.181 398 A CA 2.212 54.198 52.037 -0.085 0.000 0.620 398 A CB -0.366 18.593 19.000 -0.069 0.000 0.819 398 A HN 0.421 nan 8.150 nan 0.000 0.442 399 K N -0.060 120.287 120.400 -0.089 0.000 2.026 399 K HA -0.036 4.275 4.320 -0.015 0.000 0.208 399 K C 1.938 178.495 176.600 -0.071 0.000 1.048 399 K CA 1.937 58.183 56.287 -0.069 0.000 0.929 399 K CB -0.496 31.966 32.500 -0.064 0.000 0.713 399 K HN 0.498 nan 8.250 nan 0.000 0.439 400 M N 0.612 120.161 119.600 -0.086 0.000 2.106 400 M HA -0.228 4.243 4.480 -0.015 0.000 0.259 400 M C 1.649 177.894 176.300 -0.092 0.000 1.068 400 M CA 1.697 56.941 55.300 -0.094 0.000 1.100 400 M CB -0.585 31.975 32.600 -0.066 0.000 1.351 400 M HN 0.151 nan 8.290 nan 0.000 0.404 401 N N 0.259 118.913 118.700 -0.076 0.000 2.069 401 N HA -0.156 4.575 4.740 -0.015 0.000 0.191 401 N C 1.602 177.081 175.510 -0.051 0.000 1.031 401 N CA 1.297 54.307 53.050 -0.067 0.000 0.852 401 N CB -0.484 37.977 38.487 -0.042 0.000 1.018 401 N HN 0.371 nan 8.380 nan 0.000 0.423 402 E N 0.340 120.516 120.200 -0.040 0.000 2.051 402 E HA -0.073 4.267 4.350 -0.015 0.000 0.192 402 E C 1.924 178.513 176.600 -0.018 0.000 0.991 402 E CA 1.158 57.543 56.400 -0.024 0.000 0.799 402 E CB -0.685 29.002 29.700 -0.022 0.000 0.748 402 E HN 0.378 nan 8.360 nan 0.000 0.449 403 T N 1.566 116.102 114.554 -0.030 0.000 2.788 403 T HA -0.110 4.231 4.350 -0.015 0.000 0.268 403 T C 1.974 176.675 174.700 0.002 0.000 1.044 403 T CA 1.405 63.492 62.100 -0.022 0.000 1.139 403 T CB -0.236 68.605 68.868 -0.044 0.000 0.867 403 T HN 0.271 nan 8.240 nan 0.000 0.454 404 A N 1.470 124.282 122.820 -0.014 0.000 1.940 404 A HA 0.115 4.426 4.320 -0.015 0.000 0.219 404 A C 2.619 180.288 177.584 0.141 0.000 1.176 404 A CA 1.781 53.850 52.037 0.053 0.000 0.631 404 A CB -0.998 17.932 19.000 -0.117 0.000 0.814 404 A HN 0.521 nan 8.150 nan 0.000 0.446 405 A N -0.273 122.582 122.820 0.058 0.000 2.015 405 A HA -0.103 4.208 4.320 -0.015 0.000 0.219 405 A C 2.022 179.654 177.584 0.080 0.000 1.163 405 A CA 1.592 53.673 52.037 0.073 0.000 0.646 405 A CB -0.345 18.671 19.000 0.027 0.000 0.806 405 A HN 0.566 nan 8.150 nan 0.000 0.448 406 K N -0.165 120.270 120.400 0.059 0.000 2.288 406 K HA 0.065 4.375 4.320 -0.015 0.000 0.201 406 K C 1.969 178.594 176.600 0.042 0.000 1.048 406 K CA 0.795 57.107 56.287 0.041 0.000 0.956 406 K CB -0.207 32.309 32.500 0.025 0.000 0.746 406 K HN 0.422 nan 8.250 nan 0.000 0.461 407 A N 1.219 124.078 122.820 0.064 0.000 2.172 407 A HA -0.038 4.273 4.320 -0.015 0.000 0.216 407 A C 1.289 178.858 177.584 -0.025 0.000 1.154 407 A CA 0.898 52.941 52.037 0.009 0.000 0.701 407 A CB -0.349 18.636 19.000 -0.026 0.000 0.789 407 A HN 0.154 nan 8.150 nan 0.000 0.465 413 K N 0.042 120.457 120.400 0.025 0.000 2.208 413 K HA 0.530 4.841 4.320 -0.015 0.000 0.247 413 K C 1.413 178.046 176.600 0.055 0.000 0.953 413 K CA -0.798 55.510 56.287 0.035 0.000 0.837 413 K CB 1.960 34.488 32.500 0.047 0.000 1.131 413 K HN 0.217 nan 8.250 nan 0.000 0.431 414 V N 1.479 121.437 119.914 0.073 0.000 2.407 414 V HA -0.263 3.848 4.120 -0.015 0.000 0.248 414 V C 2.199 178.397 176.094 0.174 0.000 1.055 414 V CA 2.357 64.737 62.300 0.133 0.000 1.049 414 V CB -0.801 31.145 31.823 0.206 0.000 0.662 414 V HN 0.880 nan 8.190 nan 0.000 0.455 415 A N 0.135 123.080 122.820 0.207 0.000 1.986 415 A HA -0.282 4.029 4.320 -0.015 0.000 0.220 415 A C 1.925 179.619 177.584 0.183 0.000 1.171 415 A CA 2.041 54.241 52.037 0.271 0.000 0.640 415 A CB -0.609 18.507 19.000 0.193 0.000 0.811 415 A HN 0.557 nan 8.150 nan 0.000 0.451 416 D N 0.075 120.525 120.400 0.083 0.000 2.218 416 D HA -0.124 4.507 4.640 -0.015 0.000 0.204 416 D C 1.756 178.037 176.300 -0.033 0.000 0.976 416 D CA 0.878 54.898 54.000 0.033 0.000 0.853 416 D CB -0.388 40.424 40.800 0.020 0.000 0.939 416 D HN 0.585 nan 8.370 nan 0.000 0.481 417 I N 0.333 120.829 120.570 -0.124 0.000 2.113 417 I HA -0.339 3.822 4.170 -0.015 0.000 0.242 417 I C 2.062 177.958 176.117 -0.369 0.000 1.064 417 I CA 1.305 62.408 61.300 -0.327 0.000 1.320 417 I CB -0.382 37.252 38.000 -0.611 0.000 1.028 417 I HN -0.062 nan 8.210 nan 0.000 0.406 418 F N 0.929 120.886 119.950 0.013 0.000 2.259 418 F HA -0.166 4.351 4.527 -0.016 0.000 0.298 418 F C 2.926 178.646 175.800 -0.133 0.000 1.088 418 F CA 1.302 59.240 58.000 -0.103 0.000 1.358 418 F CB -1.161 37.780 39.000 -0.098 0.000 1.040 418 F HN 0.140 nan 8.300 nan 0.000 0.505 419 S N -0.387 115.360 115.700 0.079 0.000 2.368 419 S HA -0.165 4.296 4.470 -0.015 0.000 0.224 419 S C 1.691 176.287 174.600 -0.007 0.000 1.029 419 S CA 1.368 59.583 58.200 0.024 0.000 0.988 419 S CB -0.603 62.619 63.200 0.036 0.000 0.838 419 S HN 0.238 nan 8.310 nan 0.000 0.462 420 D N 2.460 122.848 120.400 -0.019 0.000 2.144 420 D HA 0.095 4.725 4.640 -0.015 0.000 0.199 420 D C 2.267 178.549 176.300 -0.031 0.000 0.984 420 D CA 1.385 55.369 54.000 -0.027 0.000 0.834 420 D CB -0.691 40.087 40.800 -0.036 0.000 0.955 420 D HN 0.544 nan 8.370 nan 0.000 0.465 421 A N 0.657 123.450 122.820 -0.044 0.000 1.902 421 A HA -0.250 4.061 4.320 -0.015 0.000 0.217 421 A C 2.151 179.731 177.584 -0.006 0.000 1.181 421 A CA 1.950 53.975 52.037 -0.018 0.000 0.623 421 A CB -0.639 18.349 19.000 -0.019 0.000 0.818 421 A HN 0.179 nan 8.150 nan 0.000 0.443 422 Q N 0.103 119.873 119.800 -0.050 0.000 2.002 422 Q HA -0.176 4.155 4.340 -0.015 0.000 0.204 422 Q C 2.201 178.206 176.000 0.008 0.000 0.988 422 Q CA 3.318 59.101 55.803 -0.033 0.000 0.843 422 Q CB -0.891 27.815 28.738 -0.054 0.000 0.908 422 Q HN 0.676 nan 8.270 nan 0.000 0.420 423 T N -2.442 112.112 114.554 -0.000 0.000 2.821 423 T HA -0.107 4.234 4.350 -0.015 0.000 0.267 423 T C 1.834 176.537 174.700 0.004 0.000 1.046 423 T CA 1.743 63.847 62.100 0.006 0.000 1.139 423 T CB -0.721 68.149 68.868 0.003 0.000 0.871 423 T HN 0.355 nan 8.240 nan 0.000 0.454 424 T N 1.709 116.261 114.554 -0.003 0.000 2.788 424 T HA -0.046 4.295 4.350 -0.015 0.000 0.268 424 T C 2.371 177.059 174.700 -0.019 0.000 1.044 424 T CA 1.513 63.603 62.100 -0.016 0.000 1.139 424 T CB -0.594 68.254 68.868 -0.033 0.000 0.867 424 T HN 0.465 nan 8.240 nan 0.000 0.454 425 S N 0.865 116.579 115.700 0.024 0.000 2.353 425 S HA -0.105 4.356 4.470 -0.015 0.000 0.222 425 S C 2.317 176.910 174.600 -0.012 0.000 1.035 425 S CA 1.047 59.273 58.200 0.043 0.000 1.025 425 S CB -0.583 62.770 63.200 0.255 0.000 0.902 425 S HN 0.267 nan 8.310 nan 0.000 0.440 426 V N 2.496 122.427 119.914 0.028 0.000 2.295 426 V HA -0.194 3.917 4.120 -0.015 0.000 0.246 426 V C 2.014 178.112 176.094 0.007 0.000 1.049 426 V CA 2.002 64.318 62.300 0.026 0.000 1.024 426 V CB -0.835 31.013 31.823 0.041 0.000 0.648 426 V HN 0.376 nan 8.190 nan 0.000 0.447 427 D N -0.252 120.151 120.400 0.004 0.000 2.144 427 D HA -0.132 4.499 4.640 -0.015 0.000 0.199 427 D C 2.248 178.552 176.300 0.007 0.000 0.984 427 D CA 1.755 55.761 54.000 0.010 0.000 0.834 427 D CB -0.472 40.333 40.800 0.009 0.000 0.955 427 D HN 0.402 nan 8.370 nan 0.000 0.465 428 T N 0.716 115.246 114.554 -0.039 0.000 2.857 428 T HA 0.002 4.343 4.350 -0.015 0.000 0.266 428 T C 2.186 176.816 174.700 -0.116 0.000 1.048 428 T CA 0.343 62.396 62.100 -0.078 0.000 1.139 428 T CB -0.183 68.558 68.868 -0.211 0.000 0.874 428 T HN 0.109 nan 8.240 nan 0.000 0.455 429 L N 0.319 121.449 121.223 -0.156 0.000 2.042 429 L HA -0.139 4.192 4.340 -0.015 0.000 0.210 429 L C 2.608 179.519 176.870 0.070 0.000 1.076 429 L CA 1.206 55.978 54.840 -0.112 0.000 0.749 429 L CB -0.368 41.618 42.059 -0.121 0.000 0.893 429 L HN 0.109 nan 8.230 nan 0.000 0.432 430 K N 0.118 120.558 120.400 0.067 0.000 2.026 430 K HA -0.125 4.186 4.320 -0.015 0.000 0.208 430 K C 1.845 178.515 176.600 0.117 0.000 1.048 430 K CA 1.221 57.561 56.287 0.089 0.000 0.929 430 K CB -0.483 32.054 32.500 0.062 0.000 0.713 430 K HN 0.183 nan 8.250 nan 0.000 0.439 431 N N 0.012 118.795 118.700 0.138 0.000 2.192 431 N HA -0.152 4.579 4.740 -0.015 0.000 0.188 431 N C 1.459 177.096 175.510 0.212 0.000 1.013 431 N CA 1.130 54.278 53.050 0.163 0.000 0.863 431 N CB -0.299 38.299 38.487 0.186 0.000 0.990 431 N HN 0.200 nan 8.380 nan 0.000 0.430 432 F N 0.080 120.024 119.950 -0.010 0.000 2.748 432 F HA 0.119 4.637 4.527 -0.015 0.000 0.299 432 F C 1.569 177.377 175.800 0.014 0.000 1.154 432 F CA 0.112 58.108 58.000 -0.006 0.000 1.446 432 F CB 0.065 39.055 39.000 -0.016 0.000 1.112 432 F HN 0.107 nan 8.300 nan 0.000 0.584 433 G N 1.531 110.429 108.800 0.164 0.000 2.182 433 G HA2 -0.287 3.664 3.960 -0.015 0.000 0.248 433 G HA3 -0.287 3.664 3.960 -0.015 0.000 0.248 433 G C -0.251 174.732 174.900 0.138 0.000 1.042 433 G CA -0.218 44.946 45.100 0.108 0.000 0.775 433 G HN 0.274 nan 8.290 nan 0.000 0.501 434 L N 0.352 121.681 121.223 0.177 0.000 2.334 434 L HA 0.684 5.015 4.340 -0.015 0.000 0.276 434 L C 0.835 177.819 176.870 0.191 0.000 1.014 434 L CA -0.839 54.127 54.840 0.210 0.000 0.815 434 L CB 2.037 44.265 42.059 0.282 0.000 1.268 434 L HN 0.223 nan 8.230 nan 0.000 0.428 435 S N 1.781 117.598 115.700 0.195 0.000 2.548 435 S HA 0.523 4.984 4.470 -0.015 0.000 0.277 435 S C -0.445 174.278 174.600 0.205 0.000 1.315 435 S CA -0.533 57.760 58.200 0.154 0.000 1.050 435 S CB 0.726 63.990 63.200 0.107 0.000 0.918 435 S HN 0.312 nan 8.310 nan 0.000 0.497 436 V N 4.433 124.442 119.914 0.159 0.000 2.715 436 V HA 0.818 4.929 4.120 -0.015 0.000 0.310 436 V C 0.151 176.317 176.094 0.120 0.000 1.054 436 V CA -0.527 61.875 62.300 0.170 0.000 0.928 436 V CB 1.694 33.599 31.823 0.137 0.000 1.007 436 V HN 1.083 nan 8.190 nan 0.000 0.437 437 S N 0.000 115.772 115.700 0.121 0.000 2.498 437 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 437 S CA 0.000 58.248 58.200 0.081 0.000 1.107 437 S CB 0.000 63.235 63.200 0.058 0.000 0.593 437 S HN 0.000 nan 8.310 nan 0.000 0.517