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 2rd8_1_A DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRCGV RKDDRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TNAKELSSKG VKIWDANGSR DFLDSLGFST DATA SEQUENCE REEGDLGPVY GFQWRHFGAE YRDMESDYSG QGVDQLQKVI DTIKTNPDDR DATA SEQUENCE RIIMCAWNPR DLPLMALPPC HALCQFYVVN SELSCQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP TIK 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.320 177.300 0.034 0.000 1.155 26 P CA 0.000 63.115 63.100 0.025 0.000 0.800 26 P CB 0.000 31.712 31.700 0.021 0.000 0.726 27 P HA 0.068 nan 4.420 nan 0.000 0.262 27 P C -0.109 177.242 177.300 0.084 0.000 1.182 27 P CA 0.121 63.258 63.100 0.062 0.000 0.761 27 P CB 0.312 32.042 31.700 0.049 0.000 0.795 28 H N 1.367 120.443 119.070 0.010 0.000 2.790 28 H HA 0.051 4.606 4.556 -0.000 0.000 0.358 28 H C 1.590 176.950 175.328 0.054 0.000 1.103 28 H CA 1.067 57.105 56.048 -0.017 0.000 1.426 28 H CB 1.031 30.743 29.762 -0.083 0.000 1.424 28 H HN 0.624 nan 8.280 nan 0.000 0.599 29 G N 2.957 111.831 108.800 0.123 0.000 2.422 29 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 29 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 29 G C 1.323 176.633 174.900 0.683 0.000 1.140 29 G CA 0.554 45.936 45.100 0.471 0.000 0.775 29 G HN 0.763 nan 8.290 nan 0.000 0.545 30 E N -0.074 120.599 120.200 0.788 0.000 2.409 30 E HA 0.054 4.403 4.350 -0.000 0.000 0.198 30 E C 2.245 179.094 176.600 0.415 0.000 1.024 30 E CA -0.010 56.752 56.400 0.603 0.000 0.861 30 E CB -0.149 29.736 29.700 0.308 0.000 0.788 30 E HN 0.447 nan 8.360 nan 0.000 0.521 31 L N 0.425 121.829 121.223 0.301 0.000 2.201 31 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 31 L C 2.568 179.539 176.870 0.168 0.000 1.105 31 L CA 0.786 55.732 54.840 0.177 0.000 0.775 31 L CB -0.337 41.796 42.059 0.125 0.000 0.913 31 L HN 0.233 nan 8.230 nan 0.000 0.440 32 Q N -0.720 119.199 119.800 0.197 0.000 2.119 32 Q HA -0.239 4.101 4.340 -0.000 0.000 0.201 32 Q C 2.069 178.186 176.000 0.196 0.000 0.972 32 Q CA 1.891 57.757 55.803 0.106 0.000 0.847 32 Q CB -0.175 28.528 28.738 -0.058 0.000 0.903 32 Q HN 0.560 nan 8.270 nan 0.000 0.433 33 Y N 1.067 121.509 120.300 0.237 0.000 2.109 33 Y HA -0.196 4.354 4.550 -0.000 0.000 0.285 33 Y C 2.053 178.050 175.900 0.161 0.000 1.131 33 Y CA 1.351 59.607 58.100 0.261 0.000 1.121 33 Y CB -0.309 38.353 38.460 0.337 0.000 0.987 33 Y HN -0.026 nan 8.280 nan 0.000 0.495 34 L N 0.308 121.529 121.223 -0.003 0.000 2.187 34 L HA -0.168 4.172 4.340 -0.000 0.000 0.213 34 L C 2.695 179.504 176.870 -0.102 0.000 1.100 34 L CA 1.153 55.899 54.840 -0.156 0.000 0.765 34 L CB -1.143 40.930 42.059 0.023 0.000 0.904 34 L HN 0.480 nan 8.230 nan 0.000 0.437 35 G N -0.726 108.063 108.800 -0.018 0.000 2.422 35 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 35 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 35 G C 1.531 176.428 174.900 -0.005 0.000 1.146 35 G CA 0.292 45.391 45.100 -0.002 0.000 0.769 35 G HN 0.412 nan 8.290 nan 0.000 0.547 36 Q N -0.348 119.431 119.800 -0.035 0.000 2.167 36 Q HA 0.017 4.357 4.340 -0.000 0.000 0.202 36 Q C 2.533 178.518 176.000 -0.025 0.000 0.970 36 Q CA 0.552 56.346 55.803 -0.014 0.000 0.855 36 Q CB -0.079 28.651 28.738 -0.012 0.000 0.911 36 Q HN 0.395 nan 8.270 nan 0.000 0.438 37 I N 0.714 121.201 120.570 -0.138 0.000 2.315 37 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 37 I C 2.268 178.357 176.117 -0.047 0.000 1.117 37 I CA 1.244 62.468 61.300 -0.127 0.000 1.404 37 I CB -1.040 36.830 38.000 -0.217 0.000 1.071 37 I HN 0.277 nan 8.210 nan 0.000 0.419 38 Q N -0.043 119.739 119.800 -0.030 0.000 2.079 38 Q HA -0.238 4.102 4.340 -0.000 0.000 0.200 38 Q C 2.270 178.281 176.000 0.018 0.000 0.974 38 Q CA 1.608 57.408 55.803 -0.004 0.000 0.840 38 Q CB -0.515 28.226 28.738 0.006 0.000 0.898 38 Q HN 0.591 nan 8.270 nan 0.000 0.430 39 H N 0.468 119.517 119.070 -0.035 0.000 2.321 39 H HA -0.013 4.543 4.556 -0.000 0.000 0.300 39 H C 1.995 177.315 175.328 -0.014 0.000 1.087 39 H CA 1.665 57.699 56.048 -0.023 0.000 1.319 39 H CB -0.172 29.574 29.762 -0.026 0.000 1.379 39 H HN 0.134 nan 8.280 nan 0.000 0.501 40 I N -0.049 120.529 120.570 0.013 0.000 2.264 40 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 40 I C 2.167 178.249 176.117 -0.058 0.000 1.111 40 I CA 1.050 62.338 61.300 -0.020 0.000 1.382 40 I CB -0.257 37.758 38.000 0.025 0.000 1.060 40 I HN 0.301 nan 8.210 nan 0.000 0.418 41 L N 0.069 121.263 121.223 -0.048 0.000 2.027 41 L HA -0.195 4.145 4.340 -0.000 0.000 0.206 41 L C 2.790 179.621 176.870 -0.064 0.000 1.074 41 L CA 1.390 56.207 54.840 -0.040 0.000 0.745 41 L CB -0.515 41.529 42.059 -0.024 0.000 0.898 41 L HN 0.213 nan 8.230 nan 0.000 0.433 42 R N -0.934 119.506 120.500 -0.100 0.000 2.127 42 R HA -0.064 4.276 4.340 -0.000 0.000 0.217 42 R C 1.857 178.066 176.300 -0.151 0.000 1.074 42 R CA 1.350 57.386 56.100 -0.107 0.000 0.991 42 R CB 0.073 30.316 30.300 -0.095 0.000 0.895 42 R HN 0.396 nan 8.270 nan 0.000 0.450 43 C N -0.540 118.599 119.300 -0.267 0.000 3.230 43 C HA 0.384 4.844 4.460 -0.000 0.000 0.300 43 C C 1.140 176.037 174.990 -0.154 0.000 1.292 43 C CA -0.545 58.318 59.018 -0.259 0.000 1.707 43 C CB 0.142 27.599 27.740 -0.471 0.000 2.181 43 C HN 0.507 nan 8.230 nan 0.000 0.655 44 G N 1.498 110.225 108.800 -0.122 0.000 2.491 44 G HA2 0.446 4.406 3.960 -0.000 0.000 0.242 44 G HA3 0.446 4.406 3.960 -0.000 0.000 0.242 44 G C -0.104 174.787 174.900 -0.016 0.000 1.266 44 G CA 0.506 45.585 45.100 -0.034 0.000 0.844 44 G HN 0.512 nan 8.290 nan 0.000 0.571 45 V N 0.049 119.966 119.914 0.005 0.000 2.994 45 V HA 0.669 4.789 4.120 -0.000 0.000 0.318 45 V C 0.470 176.569 176.094 0.008 0.000 1.085 45 V CA -1.665 60.637 62.300 0.003 0.000 0.998 45 V CB 1.746 33.570 31.823 0.002 0.000 1.063 45 V HN 0.771 nan 8.190 nan 0.000 0.447 46 R N 2.087 122.590 120.500 0.005 0.000 2.401 46 R HA 0.390 4.730 4.340 -0.000 0.000 0.299 46 R C -0.605 175.693 176.300 -0.002 0.000 1.064 46 R CA -0.059 56.045 56.100 0.006 0.000 1.000 46 R CB 0.412 30.716 30.300 0.007 0.000 0.973 46 R HN 0.956 nan 8.270 nan 0.000 0.438 47 K N 3.715 124.110 120.400 -0.008 0.000 2.535 47 K HA 0.185 4.505 4.320 -0.000 0.000 0.251 47 K C -1.383 175.197 176.600 -0.034 0.000 0.942 47 K CA -0.743 55.528 56.287 -0.027 0.000 0.798 47 K CB 1.474 33.948 32.500 -0.043 0.000 1.267 47 K HN 0.542 nan 8.250 nan 0.000 0.434 48 D N 2.589 122.973 120.400 -0.027 0.000 2.313 48 D HA 0.064 4.704 4.640 -0.000 0.000 0.247 48 D C -0.080 176.199 176.300 -0.034 0.000 1.094 48 D CA 0.125 54.116 54.000 -0.014 0.000 0.925 48 D CB 1.425 42.224 40.800 -0.003 0.000 1.188 48 D HN 0.612 nan 8.370 nan 0.000 0.430 49 D N -0.705 119.690 120.400 -0.008 0.000 2.539 49 D HA 0.144 4.784 4.640 -0.000 0.000 0.280 49 D C 0.934 177.243 176.300 0.014 0.000 1.208 49 D CA -0.530 53.461 54.000 -0.015 0.000 1.088 49 D CB 0.655 41.472 40.800 0.029 0.000 1.149 49 D HN 0.130 nan 8.370 nan 0.000 0.596 50 R N -1.321 119.196 120.500 0.028 0.000 2.152 50 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 50 R C 1.524 177.846 176.300 0.036 0.000 1.117 50 R CA 1.700 57.822 56.100 0.035 0.000 0.981 50 R CB -0.653 29.677 30.300 0.049 0.000 0.870 50 R HN 0.692 nan 8.270 nan 0.000 0.451 51 T N -3.426 111.154 114.554 0.043 0.000 3.086 51 T HA 0.277 4.627 4.350 -0.000 0.000 0.250 51 T C 1.348 176.061 174.700 0.022 0.000 1.074 51 T CA 0.367 62.486 62.100 0.032 0.000 0.988 51 T CB 1.011 69.897 68.868 0.029 0.000 0.988 51 T HN 0.396 nan 8.240 nan 0.000 0.530 52 G N 1.200 110.015 108.800 0.026 0.000 2.176 52 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.232 52 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.232 52 G C 0.181 175.096 174.900 0.024 0.000 0.986 52 G CA -0.090 45.020 45.100 0.018 0.000 0.643 52 G HN 0.634 nan 8.290 nan 0.000 0.522 53 T N 1.677 116.258 114.554 0.045 0.000 2.888 53 T HA 0.500 4.849 4.350 -0.000 0.000 0.301 53 T C 1.067 175.829 174.700 0.104 0.000 1.001 53 T CA 0.494 62.633 62.100 0.065 0.000 1.147 53 T CB 1.501 70.419 68.868 0.084 0.000 0.931 53 T HN 1.064 nan 8.240 nan 0.000 0.541 54 G N 2.449 111.299 108.800 0.083 0.000 2.432 54 G HA2 0.503 4.463 3.960 -0.000 0.000 0.257 54 G HA3 0.503 4.463 3.960 -0.000 0.000 0.257 54 G C 0.122 175.098 174.900 0.126 0.000 1.238 54 G CA -0.498 44.648 45.100 0.076 0.000 0.838 54 G HN 0.863 nan 8.290 nan 0.000 0.547 55 T N -1.014 113.576 114.554 0.060 0.000 2.883 55 T HA 0.567 4.917 4.350 -0.000 0.000 0.296 55 T C -1.017 173.704 174.700 0.035 0.000 1.117 55 T CA -0.895 61.230 62.100 0.042 0.000 1.006 55 T CB 1.876 70.703 68.868 -0.069 0.000 1.191 55 T HN 0.405 nan 8.240 nan 0.000 0.508 56 L N 2.286 123.543 121.223 0.057 0.000 2.262 56 L HA 0.719 5.059 4.340 -0.000 0.000 0.288 56 L C 0.038 176.954 176.870 0.077 0.000 1.035 56 L CA 0.162 55.032 54.840 0.051 0.000 0.820 56 L CB 0.979 43.066 42.059 0.046 0.000 1.204 56 L HN 0.941 nan 8.230 nan 0.000 0.424 57 S N 3.307 119.046 115.700 0.065 0.000 2.607 57 S HA 0.925 5.395 4.470 -0.000 0.000 0.303 57 S C -1.203 173.458 174.600 0.102 0.000 1.086 57 S CA -0.513 57.748 58.200 0.102 0.000 0.995 57 S CB 1.538 64.781 63.200 0.072 0.000 1.084 57 S HN 0.360 nan 8.310 nan 0.000 0.507 58 V N 3.298 123.300 119.914 0.146 0.000 2.808 58 V HA 0.474 4.593 4.120 -0.000 0.000 0.308 58 V C -1.316 174.911 176.094 0.223 0.000 1.099 58 V CA -0.743 61.657 62.300 0.167 0.000 0.920 58 V CB 1.791 33.722 31.823 0.180 0.000 1.014 58 V HN 0.880 nan 8.190 nan 0.000 0.425 59 F N 3.740 123.715 119.950 0.042 0.000 2.388 59 F HA 0.740 5.267 4.527 -0.000 0.000 0.358 59 F C 0.541 176.345 175.800 0.006 0.000 1.122 59 F CA 0.645 58.658 58.000 0.023 0.000 1.056 59 F CB 1.257 40.269 39.000 0.020 0.000 1.155 59 F HN 0.855 nan 8.300 nan 0.000 0.461 60 G N 7.191 115.675 108.800 -0.527 0.000 3.439 60 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.686 60 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.686 60 G C -1.367 173.373 174.900 -0.266 0.000 1.075 60 G CA -0.604 44.205 45.100 -0.484 0.000 0.926 60 G HN 0.706 nan 8.290 nan 0.000 0.485 61 M N 1.308 120.738 119.600 -0.282 0.000 2.578 61 M HA 0.622 5.102 4.480 -0.000 0.000 0.276 61 M C -0.570 175.580 176.300 -0.250 0.000 1.245 61 M CA -0.803 54.360 55.300 -0.228 0.000 0.871 61 M CB 2.900 35.396 32.600 -0.174 0.000 1.722 61 M HN 0.680 nan 8.290 nan 0.000 0.473 62 Q N 1.062 120.739 119.800 -0.205 0.000 2.320 62 Q HA 0.826 5.165 4.340 -0.000 0.000 0.272 62 Q C -2.223 173.677 176.000 -0.167 0.000 1.023 62 Q CA -0.486 55.195 55.803 -0.203 0.000 0.855 62 Q CB 3.011 31.633 28.738 -0.193 0.000 1.367 62 Q HN 0.875 nan 8.270 nan 0.000 0.406 63 A N 3.192 125.913 122.820 -0.166 0.000 2.475 63 A HA 0.813 5.133 4.320 -0.000 0.000 0.301 63 A C -1.641 175.716 177.584 -0.378 0.000 1.059 63 A CA -0.685 51.208 52.037 -0.239 0.000 0.710 63 A CB 1.986 20.906 19.000 -0.134 0.000 1.288 63 A HN 0.723 nan 8.150 nan 0.000 0.408 64 R N 0.991 121.195 120.500 -0.494 0.000 2.494 64 R HA 0.649 4.989 4.340 -0.000 0.000 0.305 64 R C -2.079 173.909 176.300 -0.521 0.000 0.959 64 R CA -0.373 55.496 56.100 -0.385 0.000 0.864 64 R CB 1.062 31.239 30.300 -0.205 0.000 1.159 64 R HN 0.700 nan 8.270 nan 0.000 0.446 65 Y N 1.509 121.836 120.300 0.045 0.000 2.326 65 Y HA 0.244 4.794 4.550 -0.000 0.000 0.329 65 Y C 0.210 176.161 175.900 0.085 0.000 0.973 65 Y CA -0.599 57.554 58.100 0.089 0.000 1.162 65 Y CB 2.295 40.815 38.460 0.101 0.000 1.147 65 Y HN 0.506 nan 8.280 nan 0.000 0.456 66 S N 3.495 119.313 115.700 0.197 0.000 2.533 66 S HA 0.230 4.700 4.470 -0.000 0.000 0.282 66 S C 0.555 175.240 174.600 0.141 0.000 1.304 66 S CA -0.202 58.087 58.200 0.148 0.000 1.063 66 S CB 0.271 63.543 63.200 0.121 0.000 0.881 66 S HN 0.769 nan 8.310 nan 0.000 0.493 67 L N 4.712 126.020 121.223 0.142 0.000 2.728 67 L HA 0.281 4.621 4.340 -0.000 0.000 0.238 67 L C 0.730 177.706 176.870 0.175 0.000 1.143 67 L CA -0.118 54.831 54.840 0.182 0.000 0.937 67 L CB -0.025 42.145 42.059 0.184 0.000 1.225 67 L HN 0.498 nan 8.230 nan 0.000 0.507 68 R N 1.774 122.347 120.500 0.122 0.000 2.288 68 R HA 0.092 4.432 4.340 -0.000 0.000 0.330 68 R C 0.066 176.444 176.300 0.129 0.000 1.069 68 R CA 0.092 56.252 56.100 0.100 0.000 0.941 68 R CB -0.053 30.290 30.300 0.073 0.000 0.998 68 R HN 0.273 nan 8.270 nan 0.000 0.452 69 D N 0.672 121.162 120.400 0.150 0.000 2.751 69 D HA -0.287 4.353 4.640 -0.000 0.000 0.233 69 D C -0.738 175.659 176.300 0.162 0.000 1.149 69 D CA 1.571 55.661 54.000 0.149 0.000 0.682 69 D CB -1.191 39.668 40.800 0.099 0.000 1.068 69 D HN 0.831 nan 8.370 nan 0.000 0.429 70 E N -2.490 117.838 120.200 0.214 0.000 2.392 70 E HA 0.528 4.878 4.350 -0.000 0.000 0.281 70 E C -1.580 175.137 176.600 0.196 0.000 1.088 70 E CA -1.255 55.261 56.400 0.193 0.000 0.850 70 E CB 0.600 30.422 29.700 0.204 0.000 1.267 70 E HN 0.082 nan 8.360 nan 0.000 0.438 71 F N 2.650 122.539 119.950 -0.101 0.000 2.507 71 F HA 0.440 4.967 4.527 -0.000 0.000 0.328 71 F C -2.333 173.158 175.800 -0.514 0.000 1.136 71 F CA -2.493 55.331 58.000 -0.293 0.000 0.930 71 F CB 2.167 40.897 39.000 -0.449 0.000 1.166 71 F HN 0.208 nan 8.300 nan 0.000 0.436 72 P HA 0.013 nan 4.420 nan 0.000 0.252 72 P C -0.807 175.806 177.300 -1.144 0.000 1.694 72 P CA 0.131 62.229 63.100 -1.670 0.000 1.163 72 P CB 0.383 31.336 31.700 -1.245 0.000 1.934 73 L N 4.861 125.710 121.223 -0.623 0.000 2.335 73 L HA 0.253 4.593 4.340 -0.000 0.000 0.268 73 L C 0.206 177.155 176.870 0.132 0.000 1.037 73 L CA -0.933 53.769 54.840 -0.230 0.000 0.895 73 L CB 0.287 42.198 42.059 -0.247 0.000 1.266 73 L HN 0.123 nan 8.230 nan 0.000 0.439 74 L N 3.330 124.609 121.223 0.093 0.000 2.714 74 L HA -0.105 4.235 4.340 -0.000 0.000 0.301 74 L C 1.310 178.398 176.870 0.363 0.000 1.248 74 L CA 1.111 56.096 54.840 0.242 0.000 0.885 74 L CB -0.037 42.005 42.059 -0.028 0.000 1.143 74 L HN 0.787 nan 8.230 nan 0.000 0.500 75 T N -4.358 110.385 114.554 0.315 0.000 2.985 75 T HA -0.029 4.321 4.350 -0.000 0.000 0.254 75 T C 1.339 176.162 174.700 0.206 0.000 1.021 75 T CA 0.338 62.563 62.100 0.209 0.000 0.957 75 T CB -0.012 68.916 68.868 0.100 0.000 1.047 75 T HN 0.726 nan 8.240 nan 0.000 0.511 76 T N -0.289 114.414 114.554 0.248 0.000 3.215 76 T HA 0.244 4.594 4.350 -0.000 0.000 0.254 76 T C 0.292 175.110 174.700 0.198 0.000 1.149 76 T CA -0.123 62.147 62.100 0.283 0.000 1.042 76 T CB -0.403 68.562 68.868 0.161 0.000 0.966 76 T HN 0.545 nan 8.240 nan 0.000 0.534 77 K N 0.545 121.056 120.400 0.186 0.000 2.594 77 K HA 0.221 4.541 4.320 -0.000 0.000 0.262 77 K C -0.951 175.751 176.600 0.171 0.000 0.954 77 K CA -0.655 55.722 56.287 0.150 0.000 0.917 77 K CB 1.701 34.285 32.500 0.141 0.000 1.343 77 K HN 0.154 nan 8.250 nan 0.000 0.428 78 R N 2.475 123.065 120.500 0.151 0.000 2.697 78 R HA 0.155 4.495 4.340 -0.000 0.000 0.265 78 R C -0.892 175.578 176.300 0.284 0.000 1.009 78 R CA 0.063 56.298 56.100 0.225 0.000 1.099 78 R CB 0.557 30.953 30.300 0.161 0.000 0.965 78 R HN 0.296 nan 8.270 nan 0.000 0.428 79 V N 5.278 125.426 119.914 0.391 0.000 2.555 79 V HA 0.190 4.310 4.120 -0.000 0.000 0.302 79 V C -0.278 176.070 176.094 0.423 0.000 1.038 79 V CA -0.747 61.757 62.300 0.339 0.000 0.887 79 V CB 1.458 33.419 31.823 0.231 0.000 0.991 79 V HN 0.640 nan 8.190 nan 0.000 0.434 80 F N 5.352 125.454 119.950 0.253 0.000 2.685 80 F HA 0.096 4.623 4.527 -0.000 0.000 0.349 80 F C 1.004 176.896 175.800 0.154 0.000 1.294 80 F CA -0.976 57.162 58.000 0.230 0.000 1.201 80 F CB -0.266 38.887 39.000 0.255 0.000 1.615 80 F HN 0.832 nan 8.300 nan 0.000 0.674 81 W N 5.084 126.421 121.300 0.062 0.000 2.358 81 W HA -0.238 4.422 4.660 -0.000 0.000 0.303 81 W C 1.774 178.101 176.519 -0.321 0.000 1.208 81 W CA 1.710 58.933 57.345 -0.203 0.000 1.274 81 W CB -0.082 29.263 29.460 -0.191 0.000 1.138 81 W HN 0.506 nan 8.180 nan 0.000 0.515 82 K N 0.385 120.609 120.400 -0.294 0.000 2.103 82 K HA -0.154 4.165 4.320 -0.000 0.000 0.207 82 K C 2.209 178.314 176.600 -0.825 0.000 1.048 82 K CA 2.016 58.035 56.287 -0.446 0.000 0.930 82 K CB -0.795 31.708 32.500 0.004 0.000 0.716 82 K HN 0.175 nan 8.250 nan 0.000 0.444 83 G N 0.352 108.281 108.800 -1.451 0.000 2.408 83 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 83 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 83 G C 1.461 175.968 174.900 -0.655 0.000 1.150 83 G CA 0.708 45.109 45.100 -1.166 0.000 0.776 83 G HN 0.185 nan 8.290 nan 0.000 0.542 84 V N 0.958 120.295 119.914 -0.961 0.000 2.237 84 V HA -0.137 3.983 4.120 -0.000 0.000 0.245 84 V C 2.651 178.154 176.094 -0.986 0.000 1.046 84 V CA 1.719 63.312 62.300 -1.178 0.000 1.007 84 V CB -0.639 30.439 31.823 -1.243 0.000 0.638 84 V HN 0.370 nan 8.190 nan 0.000 0.445 85 L N 0.466 120.913 121.223 -1.294 0.000 2.012 85 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 85 L C 2.338 178.795 176.870 -0.689 0.000 1.073 85 L CA 2.409 56.558 54.840 -1.151 0.000 0.748 85 L CB -0.871 40.359 42.059 -1.382 0.000 0.891 85 L HN 0.368 nan 8.230 nan 0.000 0.431 86 E N -0.337 119.516 120.200 -0.578 0.000 2.150 86 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 86 E C 2.183 178.585 176.600 -0.330 0.000 0.985 86 E CA 1.333 57.509 56.400 -0.373 0.000 0.814 86 E CB -0.174 29.334 29.700 -0.321 0.000 0.752 86 E HN 0.704 nan 8.360 nan 0.000 0.466 87 E N -0.532 119.436 120.200 -0.387 0.000 2.107 87 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 87 E C 1.937 178.176 176.600 -0.603 0.000 0.982 87 E CA 0.656 56.822 56.400 -0.390 0.000 0.809 87 E CB -0.058 29.506 29.700 -0.226 0.000 0.756 87 E HN 0.255 nan 8.360 nan 0.000 0.459 88 L N 1.125 122.056 121.223 -0.487 0.000 2.017 88 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 88 L C 2.217 178.974 176.870 -0.188 0.000 1.073 88 L CA 1.523 56.162 54.840 -0.335 0.000 0.745 88 L CB -0.531 41.326 42.059 -0.337 0.000 0.894 88 L HN 0.222 nan 8.230 nan 0.000 0.432 89 L N -1.986 119.127 121.223 -0.184 0.000 2.043 89 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 89 L C 2.434 179.322 176.870 0.029 0.000 1.075 89 L CA 1.837 56.650 54.840 -0.045 0.000 0.752 89 L CB -0.917 41.113 42.059 -0.048 0.000 0.891 89 L HN 0.523 nan 8.230 nan 0.000 0.432 90 W N 0.701 121.843 121.300 -0.264 0.000 2.338 90 W HA -0.239 4.421 4.660 -0.000 0.000 0.304 90 W C 2.294 178.715 176.519 -0.164 0.000 1.212 90 W CA 1.306 58.502 57.345 -0.248 0.000 1.264 90 W CB -0.382 28.848 29.460 -0.384 0.000 1.142 90 W HN -0.002 nan 8.180 nan 0.000 0.512 91 F N 0.444 120.241 119.950 -0.255 0.000 2.102 91 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 91 F C 2.330 177.952 175.800 -0.296 0.000 1.105 91 F CA 1.308 58.971 58.000 -0.562 0.000 1.239 91 F CB -1.545 36.943 39.000 -0.855 0.000 0.991 91 F HN -0.157 nan 8.300 nan 0.000 0.474 92 I N -0.127 120.534 120.570 0.150 0.000 2.335 92 I HA -0.315 3.855 4.170 -0.000 0.000 0.251 92 I C 2.090 178.280 176.117 0.122 0.000 1.129 92 I CA 1.384 62.814 61.300 0.216 0.000 1.402 92 I CB -0.559 37.573 38.000 0.219 0.000 1.069 92 I HN 0.129 nan 8.210 nan 0.000 0.424 93 K N 0.771 121.205 120.400 0.056 0.000 2.365 93 K HA 0.031 4.351 4.320 -0.000 0.000 0.199 93 K C 1.341 177.966 176.600 0.042 0.000 1.045 93 K CA 0.762 57.081 56.287 0.053 0.000 0.962 93 K CB -0.037 32.491 32.500 0.046 0.000 0.759 93 K HN 0.502 nan 8.250 nan 0.000 0.469 94 G N 1.945 110.729 108.800 -0.027 0.000 2.147 94 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.244 94 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.244 94 G C 0.059 174.937 174.900 -0.037 0.000 1.005 94 G CA 0.478 45.583 45.100 0.008 0.000 0.713 94 G HN 0.335 nan 8.290 nan 0.000 0.515 95 S N -0.324 115.212 115.700 -0.273 0.000 2.565 95 S HA 0.593 5.063 4.470 -0.000 0.000 0.276 95 S C 1.415 175.713 174.600 -0.504 0.000 1.326 95 S CA 1.173 59.184 58.200 -0.315 0.000 1.045 95 S CB 0.920 63.915 63.200 -0.342 0.000 0.918 95 S HN 1.282 nan 8.310 nan 0.000 0.505 96 T N 0.740 115.207 114.554 -0.145 0.000 3.231 96 T HA 0.267 4.617 4.350 -0.000 0.000 0.292 96 T C -0.197 174.583 174.700 0.132 0.000 1.001 96 T CA -0.608 61.426 62.100 -0.110 0.000 0.920 96 T CB -0.442 68.391 68.868 -0.059 0.000 1.140 96 T HN 0.479 nan 8.240 nan 0.000 0.525 97 N N 1.334 120.195 118.700 0.267 0.000 2.457 97 N HA 0.619 5.359 4.740 -0.000 0.000 0.250 97 N C 1.159 176.906 175.510 0.395 0.000 0.982 97 N CA -0.180 53.043 53.050 0.288 0.000 0.941 97 N CB 1.409 40.021 38.487 0.207 0.000 1.120 97 N HN 0.209 nan 8.380 nan 0.000 0.505 98 A N 4.236 127.224 122.820 0.281 0.000 2.070 98 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 98 A C 1.882 179.453 177.584 -0.022 0.000 1.159 98 A CA 1.230 53.326 52.037 0.098 0.000 0.656 98 A CB -0.255 18.850 19.000 0.176 0.000 0.800 98 A HN 0.765 nan 8.150 nan 0.000 0.453 99 K N -0.457 119.975 120.400 0.052 0.000 2.057 99 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 99 K C 1.877 178.465 176.600 -0.020 0.000 1.049 99 K CA 1.400 57.698 56.287 0.017 0.000 0.931 99 K CB -0.164 32.364 32.500 0.047 0.000 0.714 99 K HN 0.587 nan 8.250 nan 0.000 0.440 100 E N 0.591 120.811 120.200 0.033 0.000 2.209 100 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 100 E C 1.821 178.335 176.600 -0.143 0.000 0.993 100 E CA 0.720 57.142 56.400 0.036 0.000 0.819 100 E CB 0.097 29.928 29.700 0.218 0.000 0.745 100 E HN 0.093 nan 8.360 nan 0.000 0.477 101 L N -0.456 120.510 121.223 -0.429 0.000 2.168 101 L HA 0.018 4.358 4.340 -0.000 0.000 0.203 101 L C 2.240 178.908 176.870 -0.336 0.000 1.078 101 L CA 1.208 55.647 54.840 -0.669 0.000 0.780 101 L CB -0.275 40.936 42.059 -1.413 0.000 0.939 101 L HN -0.114 nan 8.230 nan 0.000 0.451 102 S N -0.741 114.822 115.700 -0.228 0.000 2.399 102 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 102 S C 1.834 176.391 174.600 -0.072 0.000 1.022 102 S CA 1.230 59.364 58.200 -0.110 0.000 0.983 102 S CB -0.468 62.697 63.200 -0.058 0.000 0.803 102 S HN 0.703 nan 8.310 nan 0.000 0.480 103 S N -0.128 115.530 115.700 -0.069 0.000 2.881 103 S HA 0.209 4.679 4.470 -0.000 0.000 0.228 103 S C 0.818 175.394 174.600 -0.040 0.000 0.965 103 S CA -0.131 58.046 58.200 -0.037 0.000 0.998 103 S CB -0.107 63.081 63.200 -0.020 0.000 0.795 103 S HN 0.338 nan 8.310 nan 0.000 0.518 104 K N -0.550 119.813 120.400 -0.061 0.000 2.517 104 K HA 0.312 4.632 4.320 -0.000 0.000 0.210 104 K C 1.225 177.807 176.600 -0.031 0.000 1.166 104 K CA 0.546 56.800 56.287 -0.055 0.000 1.030 104 K CB 0.774 33.214 32.500 -0.099 0.000 0.974 104 K HN 0.484 nan 8.250 nan 0.000 0.585 105 G N 1.184 109.977 108.800 -0.013 0.000 2.238 105 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 105 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 105 G C 0.044 174.997 174.900 0.088 0.000 0.996 105 G CA -0.031 45.094 45.100 0.043 0.000 0.632 105 G HN 0.035 nan 8.290 nan 0.000 0.503 106 V N 2.443 122.363 119.914 0.010 0.000 2.389 106 V HA 0.438 4.558 4.120 -0.000 0.000 0.264 106 V C 0.816 176.908 176.094 -0.002 0.000 1.049 106 V CA -0.067 62.247 62.300 0.024 0.000 0.932 106 V CB 1.440 33.183 31.823 -0.133 0.000 1.011 106 V HN 0.207 nan 8.190 nan 0.000 0.475 107 K N 4.521 124.959 120.400 0.064 0.000 2.399 107 K HA 0.272 4.592 4.320 -0.000 0.000 0.204 107 K C 1.364 177.974 176.600 0.017 0.000 1.023 107 K CA 0.050 56.351 56.287 0.024 0.000 1.127 107 K CB 0.520 33.032 32.500 0.020 0.000 0.856 107 K HN 0.853 nan 8.250 nan 0.000 0.514 108 I N -3.738 116.851 120.570 0.031 0.000 2.916 108 I HA -0.023 4.147 4.170 -0.000 0.000 0.267 108 I C 0.616 176.630 176.117 -0.172 0.000 1.263 108 I CA 0.930 62.190 61.300 -0.067 0.000 1.471 108 I CB -0.120 37.821 38.000 -0.100 0.000 1.089 108 I HN 0.006 nan 8.210 nan 0.000 0.468 109 W N 1.235 122.469 121.300 -0.110 0.000 2.870 109 W HA 0.235 4.895 4.660 -0.000 0.000 0.358 109 W C 1.510 178.003 176.519 -0.043 0.000 1.043 109 W CA -0.388 56.921 57.345 -0.061 0.000 1.692 109 W CB 0.263 29.672 29.460 -0.085 0.000 1.100 109 W HN 0.030 nan 8.180 nan 0.000 0.557 110 D N 0.484 120.948 120.400 0.107 0.000 2.117 110 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 110 D C 2.240 178.567 176.300 0.044 0.000 0.982 110 D CA 1.696 55.740 54.000 0.073 0.000 0.828 110 D CB -0.747 40.071 40.800 0.030 0.000 0.967 110 D HN 0.113 nan 8.370 nan 0.000 0.464 111 A N 1.710 124.508 122.820 -0.036 0.000 1.908 111 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 111 A C 1.825 179.301 177.584 -0.180 0.000 1.181 111 A CA 1.344 53.311 52.037 -0.116 0.000 0.627 111 A CB -0.564 18.316 19.000 -0.199 0.000 0.818 111 A HN 0.180 nan 8.150 nan 0.000 0.445 112 N N -0.313 118.300 118.700 -0.144 0.000 2.571 112 N HA -0.034 4.706 4.740 -0.000 0.000 0.189 112 N C 1.216 176.939 175.510 0.356 0.000 1.154 112 N CA 1.015 54.047 53.050 -0.030 0.000 0.907 112 N CB 0.066 38.609 38.487 0.094 0.000 0.977 112 N HN 0.534 nan 8.380 nan 0.000 0.449 113 G N 0.048 109.006 108.800 0.264 0.000 3.274 113 G HA2 0.005 3.965 3.960 -0.000 0.000 0.250 113 G HA3 0.005 3.965 3.960 -0.000 0.000 0.250 113 G C 0.489 175.520 174.900 0.219 0.000 1.024 113 G CA -0.167 45.093 45.100 0.267 0.000 0.840 113 G HN 0.264 nan 8.290 nan 0.000 0.522 114 S N -0.103 115.722 115.700 0.209 0.000 2.580 114 S HA 0.173 4.643 4.470 -0.000 0.000 0.261 114 S C 1.420 176.124 174.600 0.175 0.000 1.366 114 S CA -0.024 58.275 58.200 0.164 0.000 0.996 114 S CB 1.623 64.907 63.200 0.139 0.000 0.902 114 S HN 0.195 nan 8.310 nan 0.000 0.566 115 R N 0.584 121.159 120.500 0.125 0.000 2.075 115 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 115 R C 1.588 177.952 176.300 0.107 0.000 1.126 115 R CA 2.002 58.165 56.100 0.105 0.000 0.963 115 R CB -0.681 29.664 30.300 0.074 0.000 0.858 115 R HN 0.792 nan 8.270 nan 0.000 0.435 116 D N -0.660 119.809 120.400 0.116 0.000 2.117 116 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 116 D C 1.567 177.952 176.300 0.142 0.000 0.982 116 D CA 1.086 55.151 54.000 0.108 0.000 0.828 116 D CB -0.209 40.652 40.800 0.102 0.000 0.967 116 D HN 0.194 nan 8.370 nan 0.000 0.464 117 F N 1.546 121.528 119.950 0.052 0.000 2.234 117 F HA -0.046 4.481 4.527 -0.000 0.000 0.299 117 F C 2.119 177.972 175.800 0.089 0.000 1.087 117 F CA 0.743 58.780 58.000 0.061 0.000 1.340 117 F CB -0.171 38.870 39.000 0.068 0.000 1.031 117 F HN -0.134 nan 8.300 nan 0.000 0.500 118 L N -0.516 120.758 121.223 0.085 0.000 2.072 118 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 118 L C 2.162 179.031 176.870 -0.002 0.000 1.079 118 L CA 1.113 55.999 54.840 0.077 0.000 0.752 118 L CB -0.756 41.411 42.059 0.181 0.000 0.906 118 L HN 0.027 nan 8.230 nan 0.000 0.436 119 D N 0.097 120.494 120.400 -0.006 0.000 2.084 119 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 119 D C 2.277 178.503 176.300 -0.123 0.000 0.990 119 D CA 1.888 55.865 54.000 -0.038 0.000 0.826 119 D CB -0.239 40.557 40.800 -0.008 0.000 0.971 119 D HN 0.300 nan 8.370 nan 0.000 0.453 120 S N 0.092 115.710 115.700 -0.137 0.000 2.488 120 S HA -0.113 4.357 4.470 -0.000 0.000 0.246 120 S C 1.828 176.260 174.600 -0.281 0.000 0.992 120 S CA 0.609 58.706 58.200 -0.171 0.000 0.963 120 S CB -0.432 62.690 63.200 -0.131 0.000 0.754 120 S HN 0.264 nan 8.310 nan 0.000 0.519 121 L N 0.205 121.192 121.223 -0.394 0.000 2.693 121 L HA 0.396 4.735 4.340 -0.000 0.000 0.235 121 L C 1.664 178.068 176.870 -0.777 0.000 1.127 121 L CA 0.246 54.744 54.840 -0.570 0.000 0.914 121 L CB -0.091 41.591 42.059 -0.628 0.000 1.193 121 L HN 0.533 nan 8.230 nan 0.000 0.502 122 G N 0.028 108.529 108.800 -0.498 0.000 2.132 122 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.234 122 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.234 122 G C 0.049 174.745 174.900 -0.340 0.000 0.989 122 G CA -0.270 44.585 45.100 -0.409 0.000 0.676 122 G HN 0.212 nan 8.290 nan 0.000 0.522 123 F N 1.540 121.451 119.950 -0.064 0.000 2.975 123 F HA 0.493 5.020 4.527 -0.000 0.000 0.311 123 F C 1.680 177.467 175.800 -0.022 0.000 1.239 123 F CA -0.448 57.530 58.000 -0.038 0.000 1.282 123 F CB 0.597 39.575 39.000 -0.036 0.000 1.071 123 F HN 0.166 nan 8.300 nan 0.000 0.516 124 S N 0.153 115.916 115.700 0.106 0.000 2.442 124 S HA -0.155 4.314 4.470 -0.000 0.000 0.236 124 S C 2.107 176.750 174.600 0.072 0.000 1.007 124 S CA 1.905 60.145 58.200 0.067 0.000 0.965 124 S CB -0.338 62.878 63.200 0.026 0.000 0.773 124 S HN 0.534 nan 8.310 nan 0.000 0.504 125 T N -0.941 113.665 114.554 0.086 0.000 3.129 125 T HA 0.296 4.646 4.350 -0.000 0.000 0.251 125 T C 0.662 175.393 174.700 0.052 0.000 1.117 125 T CA -0.308 61.828 62.100 0.059 0.000 1.034 125 T CB -0.193 68.706 68.868 0.051 0.000 0.968 125 T HN 0.232 nan 8.240 nan 0.000 0.526 126 R N 1.612 122.156 120.500 0.074 0.000 2.349 126 R HA 0.393 4.733 4.340 -0.000 0.000 0.299 126 R C -0.120 176.212 176.300 0.053 0.000 1.027 126 R CA -0.483 55.646 56.100 0.048 0.000 0.958 126 R CB 1.089 31.412 30.300 0.038 0.000 1.047 126 R HN 0.466 nan 8.270 nan 0.000 0.468 127 E N 1.699 121.922 120.200 0.038 0.000 2.383 127 E HA -0.055 4.295 4.350 -0.000 0.000 0.264 127 E C -0.395 176.243 176.600 0.063 0.000 1.050 127 E CA -0.038 56.389 56.400 0.043 0.000 0.896 127 E CB 0.761 30.480 29.700 0.031 0.000 0.982 127 E HN 0.397 nan 8.360 nan 0.000 0.424 128 E N 0.340 120.580 120.200 0.066 0.000 2.558 128 E HA -0.055 4.295 4.350 -0.000 0.000 0.255 128 E C 0.675 177.328 176.600 0.089 0.000 0.968 128 E CA 1.128 57.578 56.400 0.083 0.000 0.939 128 E CB 0.059 29.802 29.700 0.072 0.000 0.921 128 E HN 0.719 nan 8.360 nan 0.000 0.477 129 G N 4.248 113.117 108.800 0.115 0.000 2.259 129 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 129 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 129 G C 0.036 175.025 174.900 0.148 0.000 1.001 129 G CA -0.023 45.155 45.100 0.131 0.000 0.627 129 G HN 0.673 nan 8.290 nan 0.000 0.501 130 D N 1.590 122.060 120.400 0.117 0.000 2.357 130 D HA 0.331 4.971 4.640 -0.000 0.000 0.265 130 D C 1.870 178.216 176.300 0.076 0.000 1.334 130 D CA -0.075 53.983 54.000 0.098 0.000 0.984 130 D CB 0.134 40.972 40.800 0.062 0.000 1.077 130 D HN 0.332 nan 8.370 nan 0.000 0.514 131 L N 2.943 124.222 121.223 0.093 0.000 2.376 131 L HA 0.140 4.480 4.340 -0.000 0.000 0.219 131 L C 1.602 178.408 176.870 -0.107 0.000 1.133 131 L CA 0.562 55.454 54.840 0.087 0.000 0.816 131 L CB -0.605 41.547 42.059 0.156 0.000 0.933 131 L HN 0.639 nan 8.230 nan 0.000 0.449 132 G N -0.007 108.635 108.800 -0.264 0.000 2.631 132 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.504 132 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.504 132 G C -2.550 171.763 174.900 -0.980 0.000 1.306 132 G CA -0.470 44.245 45.100 -0.641 0.000 0.897 132 G HN -0.031 nan 8.290 nan 0.000 0.520 133 P HA 0.268 nan 4.420 nan 0.000 0.246 133 P C 1.158 178.199 177.300 -0.432 0.000 1.675 133 P CA 0.712 63.226 63.100 -0.977 0.000 0.908 133 P CB -0.600 30.589 31.700 -0.852 0.000 1.890 134 V N -1.786 117.886 119.914 -0.403 0.000 3.799 134 V HA -0.018 4.102 4.120 -0.000 0.000 0.273 134 V C 1.611 177.471 176.094 -0.391 0.000 0.973 134 V CA -0.106 61.959 62.300 -0.393 0.000 0.979 134 V CB -1.099 30.512 31.823 -0.353 0.000 1.242 134 V HN 0.033 nan 8.190 nan 0.000 0.426 135 Y N 1.574 121.630 120.300 -0.405 0.000 1.997 135 Y HA -0.204 4.346 4.550 -0.000 0.000 0.265 135 Y C 2.826 178.197 175.900 -0.881 0.000 1.193 135 Y CA 2.764 60.396 58.100 -0.781 0.000 1.106 135 Y CB -1.759 35.788 38.460 -1.521 0.000 0.940 135 Y HN 0.788 nan 8.280 nan 0.000 0.494 136 G N -0.839 107.591 108.800 -0.616 0.000 2.556 136 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.220 136 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.220 136 G C 1.663 176.475 174.900 -0.146 0.000 1.156 136 G CA 1.358 46.202 45.100 -0.426 0.000 0.766 136 G HN 0.418 nan 8.290 nan 0.000 0.583 137 F N 1.096 120.909 119.950 -0.228 0.000 2.146 137 F HA -0.020 4.507 4.527 -0.000 0.000 0.298 137 F C 2.914 178.706 175.800 -0.013 0.000 1.096 137 F CA 1.748 59.693 58.000 -0.091 0.000 1.275 137 F CB -0.058 38.801 39.000 -0.235 0.000 1.008 137 F HN 0.078 nan 8.300 nan 0.000 0.480 138 Q N -0.720 119.093 119.800 0.022 0.000 2.167 138 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 138 Q C 2.070 178.271 176.000 0.335 0.000 0.970 138 Q CA 1.367 57.268 55.803 0.165 0.000 0.855 138 Q CB -0.866 28.056 28.738 0.307 0.000 0.911 138 Q HN 0.504 nan 8.270 nan 0.000 0.438 139 W N 1.211 122.508 121.300 -0.005 0.000 2.407 139 W HA -0.044 4.616 4.660 -0.000 0.000 0.305 139 W C 2.008 178.451 176.519 -0.126 0.000 1.196 139 W CA 0.593 57.927 57.345 -0.018 0.000 1.311 139 W CB -0.385 29.071 29.460 -0.006 0.000 1.135 139 W HN 0.133 nan 8.180 nan 0.000 0.514 140 R N -0.890 119.590 120.500 -0.033 0.000 2.254 140 R HA 0.049 4.389 4.340 -0.000 0.000 0.195 140 R C 0.113 175.893 176.300 -0.866 0.000 0.957 140 R CA 0.785 56.637 56.100 -0.413 0.000 1.024 140 R CB -0.761 29.238 30.300 -0.502 0.000 0.952 140 R HN 0.306 nan 8.270 nan 0.000 0.484 141 H N -0.903 118.003 119.070 -0.274 0.000 2.901 141 H HA 0.153 4.709 4.556 -0.000 0.000 0.227 141 H C -0.859 174.163 175.328 -0.510 0.000 1.390 141 H CA -0.965 54.808 56.048 -0.459 0.000 1.120 141 H CB -0.547 28.701 29.762 -0.858 0.000 2.131 141 H HN -0.046 nan 8.280 nan 0.000 0.549 142 F N 1.768 121.566 119.950 -0.253 0.000 2.602 142 F HA 0.273 4.799 4.527 -0.000 0.000 0.385 142 F C 1.526 177.285 175.800 -0.067 0.000 1.063 142 F CA 2.129 60.045 58.000 -0.139 0.000 1.233 142 F CB 0.565 39.542 39.000 -0.038 0.000 1.067 142 F HN 0.614 nan 8.300 nan 0.000 0.564 143 G N 3.392 111.903 108.800 -0.482 0.000 2.199 143 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.254 143 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.254 143 G C 0.267 175.150 174.900 -0.027 0.000 0.982 143 G CA -0.027 44.955 45.100 -0.198 0.000 0.632 143 G HN 1.272 nan 8.290 nan 0.000 0.529 144 A N -0.055 122.760 122.820 -0.008 0.000 2.386 144 A HA 0.602 4.922 4.320 -0.000 0.000 0.248 144 A C 0.455 178.193 177.584 0.257 0.000 1.082 144 A CA 0.597 52.712 52.037 0.131 0.000 0.789 144 A CB 0.399 19.463 19.000 0.106 0.000 1.025 144 A HN 0.598 nan 8.150 nan 0.000 0.490 145 E N 0.504 120.835 120.200 0.219 0.000 2.166 145 E HA 0.270 4.620 4.350 -0.000 0.000 0.279 145 E C -1.103 175.606 176.600 0.183 0.000 1.095 145 E CA 0.188 56.687 56.400 0.165 0.000 0.888 145 E CB -0.030 29.738 29.700 0.114 0.000 1.041 145 E HN 0.431 nan 8.360 nan 0.000 0.414 146 Y N 4.405 124.632 120.300 -0.122 0.000 2.319 146 Y HA 0.237 4.787 4.550 -0.000 0.000 0.328 146 Y C 0.701 176.512 175.900 -0.148 0.000 1.133 146 Y CA 0.154 58.013 58.100 -0.401 0.000 1.265 146 Y CB 0.830 38.834 38.460 -0.760 0.000 1.218 146 Y HN 0.562 nan 8.280 nan 0.000 0.508 147 R N 1.870 121.929 120.500 -0.735 0.000 2.171 147 R HA 0.272 4.612 4.340 -0.000 0.000 0.171 147 R C -0.982 174.860 176.300 -0.764 0.000 1.662 147 R CA 0.880 56.682 56.100 -0.497 0.000 1.323 147 R CB 0.014 30.163 30.300 -0.252 0.000 1.180 147 R HN 0.868 nan 8.270 nan 0.000 0.474 148 D N -1.803 118.159 120.400 -0.728 0.000 2.615 148 D HA 0.117 4.757 4.640 -0.000 0.000 0.267 148 D C 0.300 176.435 176.300 -0.276 0.000 1.236 148 D CA -0.604 53.111 54.000 -0.476 0.000 0.839 148 D CB 0.515 41.189 40.800 -0.209 0.000 1.380 148 D HN 0.118 nan 8.370 nan 0.000 0.433 149 M N -1.556 118.023 119.600 -0.035 0.000 2.706 149 M HA 0.111 4.591 4.480 -0.000 0.000 0.251 149 M C 0.078 176.404 176.300 0.042 0.000 1.070 149 M CA 1.274 56.623 55.300 0.082 0.000 1.073 149 M CB -0.408 32.258 32.600 0.110 0.000 1.449 149 M HN 0.403 nan 8.290 nan 0.000 0.531 150 E N 0.187 120.364 120.200 -0.039 0.000 2.630 150 E HA 0.239 4.589 4.350 -0.000 0.000 0.218 150 E C -0.387 176.123 176.600 -0.150 0.000 0.977 150 E CA -0.335 56.029 56.400 -0.059 0.000 1.038 150 E CB 0.948 30.620 29.700 -0.047 0.000 1.051 150 E HN 0.377 nan 8.360 nan 0.000 0.487 151 S N 1.191 116.734 115.700 -0.262 0.000 2.601 151 S HA 0.083 4.553 4.470 -0.000 0.000 0.271 151 S C -0.253 173.895 174.600 -0.753 0.000 1.305 151 S CA -0.545 57.359 58.200 -0.492 0.000 1.022 151 S CB 1.038 63.873 63.200 -0.608 0.000 0.940 151 S HN 0.171 nan 8.310 nan 0.000 0.525 152 D N 0.671 120.686 120.400 -0.641 0.000 2.280 152 D HA 0.149 4.789 4.640 -0.000 0.000 0.243 152 D C -0.927 174.967 176.300 -0.676 0.000 1.129 152 D CA -0.263 53.429 54.000 -0.514 0.000 0.848 152 D CB 0.481 41.136 40.800 -0.243 0.000 1.107 152 D HN 0.600 nan 8.370 nan 0.000 0.471 153 Y N 1.427 121.626 120.300 -0.168 0.000 2.720 153 Y HA 0.153 4.703 4.550 -0.000 0.000 0.277 153 Y C 0.923 176.702 175.900 -0.203 0.000 1.144 153 Y CA -0.728 57.203 58.100 -0.282 0.000 1.221 153 Y CB 0.499 38.578 38.460 -0.636 0.000 1.163 153 Y HN 0.157 nan 8.280 nan 0.000 0.537 154 S N 0.584 116.303 115.700 0.032 0.000 2.549 154 S HA 0.262 4.732 4.470 -0.000 0.000 0.286 154 S C 1.454 176.127 174.600 0.122 0.000 1.314 154 S CA 0.769 59.043 58.200 0.123 0.000 1.062 154 S CB 0.634 63.874 63.200 0.067 0.000 0.865 154 S HN 0.885 nan 8.310 nan 0.000 0.498 155 G N 2.232 111.122 108.800 0.150 0.000 2.257 155 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.267 155 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.267 155 G C -0.026 174.952 174.900 0.130 0.000 0.984 155 G CA 0.289 45.457 45.100 0.113 0.000 0.626 155 G HN 0.677 nan 8.290 nan 0.000 0.540 156 Q N 0.266 120.172 119.800 0.176 0.000 2.243 156 Q HA 0.505 4.845 4.340 -0.000 0.000 0.252 156 Q C 0.820 176.944 176.000 0.206 0.000 0.909 156 Q CA 0.231 56.139 55.803 0.175 0.000 0.922 156 Q CB 1.443 30.297 28.738 0.193 0.000 1.215 156 Q HN 1.547 nan 8.270 nan 0.000 0.427 157 G N 0.317 109.196 108.800 0.131 0.000 2.860 157 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.553 157 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.553 157 G C -0.751 174.205 174.900 0.094 0.000 1.439 157 G CA -0.843 44.315 45.100 0.097 0.000 0.879 157 G HN 0.492 nan 8.290 nan 0.000 0.545 158 V N 1.309 121.285 119.914 0.103 0.000 2.364 158 V HA 0.309 4.428 4.120 -0.000 0.000 0.272 158 V C 0.548 176.649 176.094 0.011 0.000 1.036 158 V CA -0.056 62.285 62.300 0.067 0.000 0.880 158 V CB 1.643 33.515 31.823 0.081 0.000 0.991 158 V HN 0.755 nan 8.190 nan 0.000 0.460 159 D N 4.490 124.875 120.400 -0.026 0.000 2.545 159 D HA 0.070 4.710 4.640 -0.000 0.000 0.227 159 D C 1.315 177.593 176.300 -0.036 0.000 1.150 159 D CA 0.187 54.148 54.000 -0.065 0.000 1.046 159 D CB 0.649 41.415 40.800 -0.057 0.000 1.098 159 D HN 0.629 nan 8.370 nan 0.000 0.502 160 Q N 1.114 120.898 119.800 -0.028 0.000 2.112 160 Q HA -0.213 4.126 4.340 -0.000 0.000 0.206 160 Q C 1.902 177.862 176.000 -0.068 0.000 0.987 160 Q CA 0.983 56.754 55.803 -0.054 0.000 0.858 160 Q CB 0.094 28.787 28.738 -0.075 0.000 0.905 160 Q HN 0.420 nan 8.270 nan 0.000 0.420 161 L N 1.075 122.260 121.223 -0.063 0.000 1.971 161 L HA -0.277 4.063 4.340 -0.000 0.000 0.215 161 L C 2.424 179.257 176.870 -0.061 0.000 1.072 161 L CA 2.191 56.982 54.840 -0.081 0.000 0.758 161 L CB -0.681 41.384 42.059 0.010 0.000 0.889 161 L HN 0.145 nan 8.230 nan 0.000 0.433 162 Q N -0.081 119.700 119.800 -0.031 0.000 2.124 162 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 162 Q C 2.329 178.306 176.000 -0.039 0.000 0.977 162 Q CA 2.021 57.807 55.803 -0.028 0.000 0.850 162 Q CB -0.331 28.400 28.738 -0.013 0.000 0.901 162 Q HN 0.549 nan 8.270 nan 0.000 0.429 163 K N -0.963 119.414 120.400 -0.037 0.000 2.103 163 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 163 K C 1.787 178.362 176.600 -0.041 0.000 1.048 163 K CA 1.307 57.574 56.287 -0.033 0.000 0.930 163 K CB -0.018 32.464 32.500 -0.030 0.000 0.716 163 K HN 0.140 nan 8.250 nan 0.000 0.444 164 V N 1.548 121.428 119.914 -0.058 0.000 2.261 164 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 164 V C 2.204 178.225 176.094 -0.122 0.000 1.047 164 V CA 1.850 64.104 62.300 -0.077 0.000 1.015 164 V CB -0.310 31.444 31.823 -0.115 0.000 0.642 164 V HN 0.318 nan 8.190 nan 0.000 0.446 165 I N 0.171 120.663 120.570 -0.130 0.000 2.208 165 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 165 I C 2.248 178.321 176.117 -0.073 0.000 1.097 165 I CA 1.682 62.915 61.300 -0.112 0.000 1.363 165 I CB -0.612 37.342 38.000 -0.077 0.000 1.051 165 I HN 0.316 nan 8.210 nan 0.000 0.413 166 D N 0.518 120.887 120.400 -0.053 0.000 2.117 166 D HA -0.139 4.500 4.640 -0.000 0.000 0.197 166 D C 2.266 178.545 176.300 -0.036 0.000 0.987 166 D CA 1.590 55.568 54.000 -0.037 0.000 0.829 166 D CB -0.422 40.362 40.800 -0.027 0.000 0.961 166 D HN 0.257 nan 8.370 nan 0.000 0.460 167 T N 0.911 115.444 114.554 -0.035 0.000 2.737 167 T HA -0.034 4.316 4.350 -0.000 0.000 0.265 167 T C 2.186 176.867 174.700 -0.032 0.000 1.038 167 T CA 0.461 62.546 62.100 -0.025 0.000 1.144 167 T CB -0.245 68.617 68.868 -0.010 0.000 0.866 167 T HN 0.149 nan 8.240 nan 0.000 0.434 168 I N 0.715 121.255 120.570 -0.050 0.000 2.315 168 I HA -0.234 3.935 4.170 -0.000 0.000 0.251 168 I C 2.496 178.581 176.117 -0.054 0.000 1.125 168 I CA 1.413 62.678 61.300 -0.058 0.000 1.392 168 I CB -0.289 37.652 38.000 -0.098 0.000 1.065 168 I HN 0.229 nan 8.210 nan 0.000 0.424 169 K N 0.007 120.377 120.400 -0.051 0.000 2.067 169 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 169 K C 2.264 178.842 176.600 -0.036 0.000 1.048 169 K CA 1.816 58.076 56.287 -0.044 0.000 0.954 169 K CB -0.111 32.364 32.500 -0.042 0.000 0.737 169 K HN 0.437 nan 8.250 nan 0.000 0.444 170 T N -0.794 113.741 114.554 -0.031 0.000 2.852 170 T HA 0.014 4.364 4.350 -0.000 0.000 0.256 170 T C 0.850 175.536 174.700 -0.024 0.000 1.038 170 T CA 0.507 62.592 62.100 -0.025 0.000 1.141 170 T CB 0.020 68.876 68.868 -0.020 0.000 0.869 170 T HN -0.070 nan 8.240 nan 0.000 0.439 171 N N 2.384 121.070 118.700 -0.023 0.000 2.804 171 N HA 0.256 4.996 4.740 -0.000 0.000 0.251 171 N C -2.302 173.192 175.510 -0.026 0.000 1.250 171 N CA -1.294 51.744 53.050 -0.021 0.000 0.820 171 N CB 2.069 40.548 38.487 -0.012 0.000 1.156 171 N HN 0.342 nan 8.380 nan 0.000 0.512 172 P HA -0.061 nan 4.420 nan 0.000 0.222 172 P C 0.259 177.515 177.300 -0.072 0.000 1.147 172 P CA 1.059 64.126 63.100 -0.056 0.000 0.790 172 P CB 0.589 32.249 31.700 -0.067 0.000 0.780 173 D N -0.428 119.938 120.400 -0.056 0.000 2.340 173 D HA -0.019 4.621 4.640 -0.000 0.000 0.220 173 D C 0.682 176.977 176.300 -0.008 0.000 1.039 173 D CA 0.350 54.317 54.000 -0.055 0.000 0.866 173 D CB -0.449 40.328 40.800 -0.037 0.000 0.913 173 D HN 0.273 nan 8.370 nan 0.000 0.523 174 D N 1.463 121.865 120.400 0.002 0.000 2.455 174 D HA -0.048 4.592 4.640 -0.000 0.000 0.241 174 D C 0.561 176.899 176.300 0.063 0.000 1.138 174 D CA 0.041 54.057 54.000 0.026 0.000 0.877 174 D CB 0.764 41.575 40.800 0.018 0.000 1.187 174 D HN 0.126 nan 8.370 nan 0.000 0.451 175 R N 2.821 123.362 120.500 0.069 0.000 2.865 175 R HA 0.273 4.613 4.340 -0.000 0.000 0.370 175 R C 0.061 176.393 176.300 0.054 0.000 1.168 175 R CA -0.488 55.668 56.100 0.094 0.000 1.058 175 R CB 0.215 30.577 30.300 0.103 0.000 1.419 175 R HN 0.303 nan 8.270 nan 0.000 0.580 176 R N 0.886 121.414 120.500 0.046 0.000 2.615 176 R HA 0.326 4.666 4.340 -0.000 0.000 0.448 176 R C -0.267 176.052 176.300 0.031 0.000 1.009 176 R CA -0.385 55.729 56.100 0.023 0.000 1.111 176 R CB 0.495 30.801 30.300 0.010 0.000 1.461 176 R HN 0.172 nan 8.270 nan 0.000 0.587 177 I N 2.697 123.307 120.570 0.067 0.000 2.213 177 I HA 0.177 4.347 4.170 -0.000 0.000 0.295 177 I C -0.240 175.944 176.117 0.112 0.000 1.172 177 I CA -0.079 61.284 61.300 0.105 0.000 1.443 177 I CB -0.033 38.071 38.000 0.173 0.000 1.491 177 I HN -0.016 nan 8.210 nan 0.000 0.652 178 I N 4.951 125.546 120.570 0.042 0.000 2.562 178 I HA 0.422 4.592 4.170 -0.000 0.000 0.301 178 I C -0.125 175.981 176.117 -0.018 0.000 1.003 178 I CA -1.154 60.144 61.300 -0.004 0.000 1.127 178 I CB 1.781 39.756 38.000 -0.042 0.000 1.304 178 I HN 0.503 nan 8.210 nan 0.000 0.446 179 M N 5.590 125.166 119.600 -0.039 0.000 1.980 179 M HA 0.327 4.807 4.480 -0.000 0.000 0.282 179 M C -1.409 174.867 176.300 -0.039 0.000 0.878 179 M CA -0.137 55.113 55.300 -0.082 0.000 0.900 179 M CB 0.797 33.321 32.600 -0.126 0.000 1.577 179 M HN 0.670 nan 8.290 nan 0.000 0.396 180 C N 3.273 122.541 119.300 -0.052 0.000 2.347 180 C HA 0.766 5.226 4.460 -0.000 0.000 0.353 180 C C 1.386 176.511 174.990 0.226 0.000 1.273 180 C CA 0.179 59.231 59.018 0.057 0.000 1.861 180 C CB 0.350 28.073 27.740 -0.028 0.000 2.420 180 C HN 0.949 nan 8.230 nan 0.000 0.542 181 A N 5.519 128.593 122.820 0.423 0.000 2.303 181 A HA 0.200 4.520 4.320 -0.000 0.000 0.217 181 A C 0.705 178.573 177.584 0.474 0.000 1.205 181 A CA -0.299 52.059 52.037 0.536 0.000 0.875 181 A CB -0.060 19.347 19.000 0.677 0.000 0.910 181 A HN 0.922 nan 8.150 nan 0.000 0.501 182 W N 2.033 123.502 121.300 0.282 0.000 2.437 182 W HA 0.293 4.953 4.660 -0.000 0.000 0.312 182 W C -0.831 175.857 176.519 0.281 0.000 1.242 182 W CA -0.217 57.258 57.345 0.217 0.000 1.340 182 W CB 0.448 30.002 29.460 0.158 0.000 1.327 182 W HN 0.208 nan 8.180 nan 0.000 0.476 183 N N 7.801 126.459 118.700 -0.069 0.000 2.696 183 N HA 0.218 4.958 4.740 -0.000 0.000 0.246 183 N C -1.890 173.489 175.510 -0.218 0.000 1.057 183 N CA -1.977 51.049 53.050 -0.039 0.000 0.867 183 N CB 1.505 39.841 38.487 -0.252 0.000 1.141 183 N HN 0.070 nan 8.380 nan 0.000 0.517 184 P HA -0.194 nan 4.420 nan 0.000 0.218 184 P C 1.306 178.558 177.300 -0.080 0.000 1.150 184 P CA 1.155 64.214 63.100 -0.067 0.000 0.841 184 P CB 0.395 32.162 31.700 0.113 0.000 0.784 185 R N -0.259 120.199 120.500 -0.070 0.000 2.073 185 R HA -0.110 4.229 4.340 -0.000 0.000 0.229 185 R C 0.976 177.214 176.300 -0.103 0.000 1.120 185 R CA 1.643 57.703 56.100 -0.067 0.000 0.967 185 R CB -0.411 29.853 30.300 -0.059 0.000 0.862 185 R HN 0.096 nan 8.270 nan 0.000 0.436 186 D N 0.390 120.692 120.400 -0.163 0.000 2.350 186 D HA 0.007 4.647 4.640 -0.000 0.000 0.213 186 D C 1.802 177.976 176.300 -0.209 0.000 1.031 186 D CA 0.115 54.003 54.000 -0.187 0.000 0.861 186 D CB 0.174 40.836 40.800 -0.229 0.000 0.926 186 D HN 0.225 nan 8.370 nan 0.000 0.520 187 L N 1.498 122.578 121.223 -0.238 0.000 2.021 187 L HA -0.144 4.196 4.340 -0.000 0.000 0.215 187 L C -0.512 176.278 176.870 -0.134 0.000 1.074 187 L CA 1.438 56.121 54.840 -0.261 0.000 0.760 187 L CB -1.568 40.304 42.059 -0.312 0.000 0.889 187 L HN 0.105 nan 8.230 nan 0.000 0.433 188 P HA -0.088 nan 4.420 nan 0.000 0.247 188 P C 1.194 178.559 177.300 0.109 0.000 1.225 188 P CA 1.088 64.193 63.100 0.008 0.000 0.768 188 P CB 0.156 31.857 31.700 0.002 0.000 1.020 189 L N -1.415 119.825 121.223 0.030 0.000 2.766 189 L HA 0.288 4.628 4.340 -0.000 0.000 0.242 189 L C 1.310 178.063 176.870 -0.196 0.000 1.136 189 L CA -0.040 54.794 54.840 -0.010 0.000 0.933 189 L CB 0.016 41.984 42.059 -0.152 0.000 1.241 189 L HN -0.002 nan 8.230 nan 0.000 0.522 190 M N -3.442 116.100 119.600 -0.096 0.000 2.724 190 M HA 0.624 5.104 4.480 -0.000 0.000 0.310 190 M C 1.153 177.505 176.300 0.087 0.000 1.217 190 M CA -0.462 54.771 55.300 -0.112 0.000 0.894 190 M CB 1.328 33.821 32.600 -0.178 0.000 1.719 190 M HN -0.164 nan 8.290 nan 0.000 0.479 191 A N 1.124 124.037 122.820 0.155 0.000 1.859 191 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 191 A C 0.881 178.620 177.584 0.258 0.000 1.198 191 A CA 1.766 53.998 52.037 0.325 0.000 0.629 191 A CB -0.442 18.814 19.000 0.427 0.000 0.830 191 A HN 0.816 nan 8.150 nan 0.000 0.446 192 L N -5.369 115.951 121.223 0.163 0.000 2.465 192 L HA 0.682 5.022 4.340 -0.000 0.000 0.257 192 L C -3.459 173.424 176.870 0.022 0.000 0.988 192 L CA -2.675 52.227 54.840 0.104 0.000 0.827 192 L CB 0.024 42.149 42.059 0.110 0.000 1.397 192 L HN -0.125 nan 8.230 nan 0.000 0.410 193 P HA 0.299 nan 4.420 nan 0.000 0.266 193 P C -2.466 174.846 177.300 0.020 0.000 1.195 193 P CA -0.366 62.687 63.100 -0.078 0.000 0.768 193 P CB -0.239 31.485 31.700 0.041 0.000 0.838 194 P HA -0.043 nan 4.420 nan 0.000 0.266 194 P C 0.448 177.963 177.300 0.359 0.000 1.195 194 P CA 0.235 63.369 63.100 0.056 0.000 0.768 194 P CB 0.336 32.126 31.700 0.149 0.000 0.838 195 C N 1.740 121.209 119.300 0.282 0.000 2.527 195 C HA 0.034 4.494 4.460 -0.000 0.000 0.280 195 C C 0.853 176.012 174.990 0.281 0.000 1.353 195 C CA 0.225 59.377 59.018 0.223 0.000 1.749 195 C CB -1.498 26.314 27.740 0.120 0.000 2.088 195 C HN 0.607 nan 8.230 nan 0.000 0.508 196 H N -0.193 119.206 119.070 0.548 0.000 2.788 196 H HA 0.460 5.016 4.556 -0.000 0.000 0.254 196 H C 1.171 176.773 175.328 0.458 0.000 1.541 196 H CA 0.123 56.410 56.048 0.399 0.000 1.295 196 H CB 0.448 30.419 29.762 0.347 0.000 1.592 196 H HN 0.360 nan 8.280 nan 0.000 0.545 197 A N 3.341 126.452 122.820 0.485 0.000 1.863 197 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 197 A C 0.790 178.590 177.584 0.359 0.000 1.233 197 A CA 2.027 54.318 52.037 0.423 0.000 0.655 197 A CB -0.350 18.774 19.000 0.207 0.000 0.839 197 A HN 0.626 nan 8.150 nan 0.000 0.454 198 L N -5.519 115.853 121.223 0.248 0.000 2.720 198 L HA 0.690 5.030 4.340 -0.000 0.000 0.261 198 L C -0.640 176.253 176.870 0.039 0.000 1.046 198 L CA -0.874 54.050 54.840 0.141 0.000 0.886 198 L CB 1.448 43.542 42.059 0.058 0.000 1.493 198 L HN 0.744 nan 8.230 nan 0.000 0.407 199 C N -0.415 118.853 119.300 -0.053 0.000 2.898 199 C HA 0.905 5.365 4.460 -0.000 0.000 0.304 199 C C -0.730 174.101 174.990 -0.265 0.000 1.237 199 C CA -0.389 58.513 59.018 -0.194 0.000 1.529 199 C CB 1.444 29.016 27.740 -0.281 0.000 2.021 199 C HN 1.200 nan 8.230 nan 0.000 0.474 200 Q N 0.834 120.427 119.800 -0.345 0.000 2.356 200 Q HA 0.726 5.066 4.340 -0.000 0.000 0.270 200 Q C -1.945 173.819 176.000 -0.393 0.000 1.058 200 Q CA -0.385 55.263 55.803 -0.260 0.000 0.802 200 Q CB 1.606 30.274 28.738 -0.117 0.000 1.303 200 Q HN 0.727 nan 8.270 nan 0.000 0.444 201 F N 2.250 122.239 119.950 0.065 0.000 2.458 201 F HA 0.490 5.017 4.527 -0.000 0.000 0.330 201 F C -0.683 175.213 175.800 0.160 0.000 1.082 201 F CA -0.542 57.517 58.000 0.098 0.000 0.995 201 F CB 1.259 40.292 39.000 0.055 0.000 1.170 201 F HN 0.499 nan 8.300 nan 0.000 0.478 202 Y N 1.528 121.941 120.300 0.187 0.000 2.512 202 Y HA 0.755 5.305 4.550 -0.000 0.000 0.348 202 Y C -1.611 174.346 175.900 0.095 0.000 0.990 202 Y CA -1.416 56.743 58.100 0.099 0.000 1.033 202 Y CB 1.784 40.274 38.460 0.051 0.000 1.259 202 Y HN 0.316 nan 8.280 nan 0.000 0.461 203 V N 6.185 125.850 119.914 -0.414 0.000 2.483 203 V HA 0.686 4.806 4.120 -0.000 0.000 0.297 203 V C -1.311 174.466 176.094 -0.529 0.000 1.027 203 V CA -0.853 61.250 62.300 -0.328 0.000 0.855 203 V CB 1.453 33.171 31.823 -0.176 0.000 0.995 203 V HN 0.601 nan 8.190 nan 0.000 0.424 204 V N 5.472 125.188 119.914 -0.330 0.000 2.752 204 V HA 0.521 4.641 4.120 -0.000 0.000 0.302 204 V C -0.200 175.834 176.094 -0.100 0.000 1.133 204 V CA -0.477 61.676 62.300 -0.245 0.000 0.919 204 V CB 1.918 33.611 31.823 -0.216 0.000 1.026 204 V HN 0.979 nan 8.190 nan 0.000 0.429 205 N N 4.105 122.759 118.700 -0.077 0.000 2.738 205 N HA -0.174 4.565 4.740 -0.000 0.000 0.249 205 N C 0.575 176.062 175.510 -0.040 0.000 1.047 205 N CA 1.285 54.310 53.050 -0.043 0.000 0.707 205 N CB -1.252 37.223 38.487 -0.020 0.000 0.937 205 N HN 1.164 nan 8.380 nan 0.000 0.545 206 S N -2.088 113.580 115.700 -0.053 0.000 3.476 206 S HA -0.230 4.240 4.470 -0.000 0.000 0.309 206 S C 0.008 174.584 174.600 -0.039 0.000 1.222 206 S CA 1.315 59.487 58.200 -0.046 0.000 0.922 206 S CB -0.662 62.517 63.200 -0.035 0.000 1.023 206 S HN 0.636 nan 8.310 nan 0.000 0.591 207 E N -0.138 120.039 120.200 -0.039 0.000 2.199 207 E HA 0.548 4.898 4.350 -0.000 0.000 0.269 207 E C -0.752 175.843 176.600 -0.009 0.000 0.899 207 E CA -0.916 55.473 56.400 -0.019 0.000 0.772 207 E CB 1.627 31.329 29.700 0.004 0.000 1.155 207 E HN 0.127 nan 8.360 nan 0.000 0.408 208 L N 2.227 123.457 121.223 0.013 0.000 2.262 208 L HA 0.355 4.695 4.340 -0.000 0.000 0.288 208 L C -0.755 176.203 176.870 0.148 0.000 1.035 208 L CA 0.010 54.889 54.840 0.066 0.000 0.820 208 L CB 1.205 43.287 42.059 0.039 0.000 1.204 208 L HN 0.310 nan 8.230 nan 0.000 0.424 209 S N 3.630 119.462 115.700 0.219 0.000 2.651 209 S HA 0.719 5.189 4.470 -0.000 0.000 0.291 209 S C -1.040 173.740 174.600 0.299 0.000 1.141 209 S CA -0.506 57.845 58.200 0.252 0.000 1.027 209 S CB 1.384 64.742 63.200 0.263 0.000 1.043 209 S HN 0.835 nan 8.310 nan 0.000 0.530 210 C N 2.296 121.744 119.300 0.247 0.000 2.888 210 C HA 0.725 5.185 4.460 -0.000 0.000 0.308 210 C C -1.319 173.703 174.990 0.054 0.000 1.213 210 C CA -0.367 58.717 59.018 0.110 0.000 1.461 210 C CB 1.267 29.136 27.740 0.214 0.000 1.934 210 C HN 0.955 nan 8.230 nan 0.000 0.474 211 Q N 3.546 123.273 119.800 -0.122 0.000 2.304 211 Q HA 0.715 5.055 4.340 -0.000 0.000 0.270 211 Q C -1.857 174.045 176.000 -0.162 0.000 1.035 211 Q CA -0.604 55.099 55.803 -0.167 0.000 0.781 211 Q CB 1.866 30.503 28.738 -0.168 0.000 1.261 211 Q HN 0.800 nan 8.270 nan 0.000 0.444 212 L N 4.014 125.150 121.223 -0.146 0.000 2.334 212 L HA 0.519 4.858 4.340 -0.000 0.000 0.276 212 L C -1.946 174.866 176.870 -0.097 0.000 1.014 212 L CA -0.507 54.248 54.840 -0.142 0.000 0.815 212 L CB 1.546 43.512 42.059 -0.154 0.000 1.268 212 L HN 0.721 nan 8.230 nan 0.000 0.428 213 Y N 3.933 124.155 120.300 -0.130 0.000 2.402 213 Y HA 0.460 5.009 4.550 -0.000 0.000 0.332 213 Y C -0.532 175.358 175.900 -0.018 0.000 0.960 213 Y CA -0.283 57.752 58.100 -0.107 0.000 1.228 213 Y CB 0.940 39.334 38.460 -0.110 0.000 1.120 213 Y HN 0.713 nan 8.280 nan 0.000 0.491 214 Q N 6.313 125.870 119.800 -0.405 0.000 2.340 214 Q HA 0.267 4.606 4.340 -0.000 0.000 0.259 214 Q C 0.930 176.770 176.000 -0.266 0.000 0.964 214 Q CA -0.620 55.122 55.803 -0.102 0.000 0.900 214 Q CB 0.950 29.707 28.738 0.032 0.000 1.228 214 Q HN 0.960 nan 8.270 nan 0.000 0.449 215 R N 1.386 121.913 120.500 0.044 0.000 2.092 215 R HA 0.057 4.397 4.340 -0.000 0.000 0.231 215 R C 0.512 176.877 176.300 0.109 0.000 1.119 215 R CA 0.717 56.886 56.100 0.116 0.000 0.970 215 R CB 0.152 30.557 30.300 0.175 0.000 0.864 215 R HN 0.305 nan 8.270 nan 0.000 0.440 216 S N -0.633 115.153 115.700 0.142 0.000 2.541 216 S HA 0.668 5.138 4.470 -0.000 0.000 0.280 216 S C -1.134 173.572 174.600 0.177 0.000 1.112 216 S CA -0.334 57.987 58.200 0.202 0.000 0.925 216 S CB 2.182 65.529 63.200 0.244 0.000 1.067 216 S HN 0.478 nan 8.310 nan 0.000 0.479 217 G N 2.128 110.999 108.800 0.118 0.000 2.734 217 G HA2 0.430 4.390 3.960 -0.000 0.000 0.293 217 G HA3 0.430 4.390 3.960 -0.000 0.000 0.293 217 G C -1.938 172.720 174.900 -0.404 0.000 1.422 217 G CA -0.681 44.408 45.100 -0.018 0.000 1.177 217 G HN 0.679 nan 8.290 nan 0.000 0.565 218 D N 3.050 123.272 120.400 -0.297 0.000 2.365 218 D HA 0.249 4.889 4.640 -0.000 0.000 0.237 218 D C 1.906 178.150 176.300 -0.093 0.000 1.190 218 D CA -0.644 53.131 54.000 -0.374 0.000 0.867 218 D CB 0.605 41.335 40.800 -0.117 0.000 1.050 218 D HN 0.123 nan 8.370 nan 0.000 0.491 219 M N 2.755 122.301 119.600 -0.089 0.000 2.108 219 M HA -0.087 4.393 4.480 -0.000 0.000 0.257 219 M C 1.945 178.382 176.300 0.228 0.000 1.071 219 M CA 1.509 56.865 55.300 0.093 0.000 1.093 219 M CB -1.106 31.502 32.600 0.013 0.000 1.345 219 M HN 0.576 nan 8.290 nan 0.000 0.403 220 G N -1.890 107.007 108.800 0.162 0.000 2.796 220 G HA2 0.203 4.163 3.960 -0.000 0.000 0.210 220 G HA3 0.203 4.163 3.960 -0.000 0.000 0.210 220 G C 1.633 176.637 174.900 0.173 0.000 1.146 220 G CA -0.072 45.149 45.100 0.202 0.000 0.779 220 G HN 0.381 nan 8.290 nan 0.000 0.535 221 L N -0.543 120.773 121.223 0.155 0.000 2.349 221 L HA 0.315 4.655 4.340 -0.000 0.000 0.200 221 L C 2.689 179.635 176.870 0.127 0.000 1.064 221 L CA 1.034 55.958 54.840 0.140 0.000 0.821 221 L CB 0.233 42.389 42.059 0.163 0.000 1.027 221 L HN 0.230 nan 8.230 nan 0.000 0.476 222 G N -1.305 107.569 108.800 0.125 0.000 2.724 222 G HA2 0.007 3.967 3.960 -0.000 0.000 0.205 222 G HA3 0.007 3.967 3.960 -0.000 0.000 0.205 222 G C 1.419 176.445 174.900 0.210 0.000 1.112 222 G CA 0.254 45.440 45.100 0.143 0.000 0.793 222 G HN 0.015 nan 8.290 nan 0.000 0.526 223 V N 2.185 122.218 119.914 0.199 0.000 2.317 223 V HA -0.149 3.971 4.120 -0.000 0.000 0.251 223 V C 0.322 176.463 176.094 0.079 0.000 1.065 223 V CA 2.508 64.933 62.300 0.208 0.000 1.049 223 V CB -1.023 30.988 31.823 0.313 0.000 0.651 223 V HN 0.254 nan 8.190 nan 0.000 0.450 224 P HA -0.202 nan 4.420 nan 0.000 0.214 224 P C 1.763 179.068 177.300 0.008 0.000 1.163 224 P CA 1.543 64.591 63.100 -0.087 0.000 0.883 224 P CB -0.176 31.497 31.700 -0.046 0.000 0.788 225 F N 0.697 120.637 119.950 -0.017 0.000 2.091 225 F HA -0.300 4.227 4.527 -0.000 0.000 0.299 225 F C 1.750 177.535 175.800 -0.025 0.000 1.103 225 F CA 1.905 59.907 58.000 0.003 0.000 1.228 225 F CB -0.932 38.105 39.000 0.062 0.000 0.984 225 F HN -0.129 nan 8.300 nan 0.000 0.477 226 N N 0.529 119.392 118.700 0.273 0.000 2.084 226 N HA -0.195 4.545 4.740 -0.000 0.000 0.190 226 N C 1.901 177.371 175.510 -0.066 0.000 1.030 226 N CA 1.999 55.152 53.050 0.172 0.000 0.849 226 N CB -0.364 38.266 38.487 0.239 0.000 1.012 226 N HN 0.317 nan 8.380 nan 0.000 0.423 227 I N 0.706 121.143 120.570 -0.221 0.000 2.194 227 I HA -0.304 3.865 4.170 -0.000 0.000 0.246 227 I C 2.281 178.066 176.117 -0.554 0.000 1.093 227 I CA 1.136 62.202 61.300 -0.390 0.000 1.355 227 I CB -0.404 37.290 38.000 -0.510 0.000 1.046 227 I HN 0.199 nan 8.210 nan 0.000 0.413 228 A N -0.312 122.261 122.820 -0.412 0.000 1.969 228 A HA -0.167 4.152 4.320 -0.000 0.000 0.218 228 A C 2.477 179.921 177.584 -0.234 0.000 1.169 228 A CA 1.951 53.806 52.037 -0.303 0.000 0.635 228 A CB -0.568 18.354 19.000 -0.129 0.000 0.810 228 A HN 0.363 nan 8.150 nan 0.000 0.445 229 S N -1.469 114.024 115.700 -0.344 0.000 2.343 229 S HA -0.133 4.337 4.470 -0.000 0.000 0.219 229 S C 1.780 176.133 174.600 -0.410 0.000 1.033 229 S CA 1.588 59.557 58.200 -0.385 0.000 1.014 229 S CB -0.502 62.515 63.200 -0.306 0.000 0.915 229 S HN 0.696 nan 8.310 nan 0.000 0.435 230 Y N 1.202 121.290 120.300 -0.353 0.000 2.457 230 Y HA 0.160 4.710 4.550 -0.000 0.000 0.292 230 Y C 2.377 178.002 175.900 -0.458 0.000 1.125 230 Y CA 0.415 58.306 58.100 -0.348 0.000 1.254 230 Y CB -0.359 37.906 38.460 -0.325 0.000 1.012 230 Y HN 0.275 nan 8.280 nan 0.000 0.555 231 A N -0.123 122.372 122.820 -0.541 0.000 1.898 231 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 231 A C 2.087 179.785 177.584 0.190 0.000 1.181 231 A CA 1.429 53.261 52.037 -0.341 0.000 0.620 231 A CB -0.891 17.680 19.000 -0.715 0.000 0.819 231 A HN 0.422 nan 8.150 nan 0.000 0.442 232 L N -0.575 120.770 121.223 0.203 0.000 2.046 232 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 232 L C 2.186 179.054 176.870 -0.003 0.000 1.077 232 L CA 2.040 56.946 54.840 0.111 0.000 0.747 232 L CB -0.587 41.374 42.059 -0.164 0.000 0.896 232 L HN 0.349 nan 8.230 nan 0.000 0.432 233 L N -0.918 120.261 121.223 -0.073 0.000 2.093 233 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 233 L C 2.197 179.115 176.870 0.081 0.000 1.085 233 L CA 2.354 57.166 54.840 -0.047 0.000 0.755 233 L CB -1.157 40.842 42.059 -0.100 0.000 0.904 233 L HN 0.301 nan 8.230 nan 0.000 0.435 234 T N -1.439 113.221 114.554 0.177 0.000 2.962 234 T HA -0.162 4.188 4.350 -0.000 0.000 0.270 234 T C 1.569 176.356 174.700 0.146 0.000 1.088 234 T CA 1.554 63.791 62.100 0.230 0.000 1.127 234 T CB -0.392 68.641 68.868 0.274 0.000 0.883 234 T HN 0.394 nan 8.240 nan 0.000 0.493 235 Y N 0.555 120.897 120.300 0.071 0.000 2.337 235 Y HA 0.112 4.662 4.550 -0.000 0.000 0.293 235 Y C 2.386 178.328 175.900 0.071 0.000 1.123 235 Y CA 0.853 59.004 58.100 0.085 0.000 1.201 235 Y CB -0.168 38.346 38.460 0.091 0.000 1.011 235 Y HN 0.146 nan 8.280 nan 0.000 0.545 236 M N -0.849 118.826 119.600 0.125 0.000 2.123 236 M HA -0.175 4.305 4.480 -0.000 0.000 0.263 236 M C 1.963 178.379 176.300 0.193 0.000 1.069 236 M CA 1.654 56.968 55.300 0.023 0.000 1.133 236 M CB -0.322 32.110 32.600 -0.280 0.000 1.356 236 M HN 0.190 nan 8.290 nan 0.000 0.415 237 I N 0.116 120.723 120.570 0.061 0.000 2.286 237 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 237 I C 2.684 178.804 176.117 0.005 0.000 1.115 237 I CA 1.148 62.435 61.300 -0.023 0.000 1.392 237 I CB -0.591 37.250 38.000 -0.265 0.000 1.065 237 I HN 0.264 nan 8.210 nan 0.000 0.418 238 A N 0.193 123.024 122.820 0.019 0.000 1.877 238 A HA -0.312 4.008 4.320 -0.000 0.000 0.216 238 A C 2.180 179.802 177.584 0.063 0.000 1.186 238 A CA 2.134 54.172 52.037 0.002 0.000 0.620 238 A CB -1.015 17.951 19.000 -0.056 0.000 0.822 238 A HN 0.494 nan 8.150 nan 0.000 0.443 239 H N -0.118 118.996 119.070 0.072 0.000 2.290 239 H HA -0.132 4.424 4.556 -0.000 0.000 0.298 239 H C 1.785 177.173 175.328 0.100 0.000 1.087 239 H CA 2.238 58.361 56.048 0.126 0.000 1.291 239 H CB -0.076 29.854 29.762 0.280 0.000 1.369 239 H HN 0.345 nan 8.280 nan 0.000 0.492 240 I N 0.427 121.112 120.570 0.192 0.000 2.286 240 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 240 I C 2.137 178.238 176.117 -0.027 0.000 1.115 240 I CA 1.888 63.229 61.300 0.068 0.000 1.392 240 I CB -1.645 36.427 38.000 0.119 0.000 1.065 240 I HN 0.520 nan 8.210 nan 0.000 0.418 241 T N -1.588 112.949 114.554 -0.028 0.000 3.144 241 T HA 0.317 4.667 4.350 -0.000 0.000 0.249 241 T C 1.321 175.981 174.700 -0.066 0.000 1.089 241 T CA 0.279 62.346 62.100 -0.054 0.000 0.989 241 T CB -0.355 68.475 68.868 -0.063 0.000 0.992 241 T HN 0.501 nan 8.240 nan 0.000 0.540 242 G N 1.406 110.154 108.800 -0.085 0.000 2.372 242 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.297 242 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.297 242 G C -0.297 174.563 174.900 -0.067 0.000 1.005 242 G CA 0.378 45.419 45.100 -0.097 0.000 1.173 242 G HN 0.659 nan 8.290 nan 0.000 0.511 243 L N -1.506 119.684 121.223 -0.055 0.000 2.257 243 L HA 0.683 5.023 4.340 -0.000 0.000 0.257 243 L C 0.395 177.236 176.870 -0.050 0.000 1.033 243 L CA -1.321 53.490 54.840 -0.049 0.000 0.835 243 L CB 1.760 43.789 42.059 -0.049 0.000 1.398 243 L HN 0.050 nan 8.230 nan 0.000 0.429 244 K N 1.097 121.466 120.400 -0.050 0.000 2.185 244 K HA 0.407 4.726 4.320 -0.000 0.000 0.269 244 K C -2.512 174.032 176.600 -0.093 0.000 0.987 244 K CA -1.704 54.544 56.287 -0.066 0.000 0.865 244 K CB 1.330 33.808 32.500 -0.036 0.000 1.090 244 K HN 0.148 nan 8.250 nan 0.000 0.450 245 P HA -0.084 nan 4.420 nan 0.000 0.264 245 P C -0.078 177.189 177.300 -0.056 0.000 1.193 245 P CA 0.269 63.243 63.100 -0.209 0.000 0.763 245 P CB 0.969 32.328 31.700 -0.570 0.000 0.810 246 G N 2.657 111.471 108.800 0.023 0.000 2.606 246 G HA2 0.133 4.093 3.960 -0.000 0.000 0.213 246 G HA3 0.133 4.093 3.960 -0.000 0.000 0.213 246 G C -0.377 174.585 174.900 0.103 0.000 2.020 246 G CA 0.167 45.306 45.100 0.066 0.000 0.814 246 G HN 0.389 nan 8.290 nan 0.000 0.685 247 D N -1.096 119.387 120.400 0.140 0.000 2.477 247 D HA 0.499 5.139 4.640 -0.000 0.000 0.234 247 D C -1.754 174.695 176.300 0.248 0.000 1.048 247 D CA -0.344 53.753 54.000 0.162 0.000 0.959 247 D CB 2.770 43.629 40.800 0.100 0.000 1.408 247 D HN 0.072 nan 8.370 nan 0.000 0.496 248 F N 1.741 121.751 119.950 0.100 0.000 2.496 248 F HA 0.438 4.965 4.527 -0.000 0.000 0.341 248 F C -1.448 174.428 175.800 0.127 0.000 1.134 248 F CA -0.899 57.167 58.000 0.111 0.000 0.968 248 F CB 0.474 39.542 39.000 0.114 0.000 1.205 248 F HN 0.053 nan 8.300 nan 0.000 0.436 249 I N 6.166 126.428 120.570 -0.513 0.000 2.304 249 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 249 I C -0.067 175.596 176.117 -0.757 0.000 1.018 249 I CA -0.258 60.737 61.300 -0.509 0.000 1.260 249 I CB 0.795 38.627 38.000 -0.281 0.000 1.390 249 I HN 0.556 nan 8.210 nan 0.000 0.475 250 H N 5.796 124.420 119.070 -0.744 0.000 2.690 250 H HA 0.368 4.924 4.556 -0.000 0.000 0.289 250 H C -0.889 174.262 175.328 -0.294 0.000 1.089 250 H CA -0.406 55.332 56.048 -0.517 0.000 1.299 250 H CB 0.699 30.362 29.762 -0.165 0.000 1.405 250 H HN 0.513 nan 8.280 nan 0.000 0.463 251 T N 7.080 121.366 114.554 -0.447 0.000 2.756 251 T HA 0.267 4.617 4.350 -0.000 0.000 0.290 251 T C 0.256 174.509 174.700 -0.744 0.000 0.985 251 T CA -0.531 61.282 62.100 -0.480 0.000 0.955 251 T CB 0.737 69.427 68.868 -0.296 0.000 0.930 251 T HN 0.462 nan 8.240 nan 0.000 0.451 252 L N 2.086 122.904 121.223 -0.675 0.000 2.375 252 L HA 0.646 4.986 4.340 -0.000 0.000 0.268 252 L C 1.305 177.823 176.870 -0.587 0.000 1.058 252 L CA -0.260 54.203 54.840 -0.629 0.000 0.803 252 L CB 1.466 43.276 42.059 -0.415 0.000 1.212 252 L HN 0.813 nan 8.230 nan 0.000 0.451 253 G N -0.330 108.183 108.800 -0.478 0.000 2.764 253 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.218 253 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.218 253 G C -0.033 174.828 174.900 -0.066 0.000 1.304 253 G CA 0.068 44.944 45.100 -0.372 0.000 0.847 253 G HN 0.561 nan 8.290 nan 0.000 0.610 254 D N 1.751 122.260 120.400 0.182 0.000 2.499 254 D HA 0.522 5.162 4.640 -0.000 0.000 0.225 254 D C -0.003 176.469 176.300 0.287 0.000 1.124 254 D CA -0.346 53.844 54.000 0.317 0.000 0.938 254 D CB 0.661 41.639 40.800 0.296 0.000 1.014 254 D HN 0.212 nan 8.370 nan 0.000 0.517 255 A N 4.558 127.478 122.820 0.166 0.000 2.366 255 A HA 0.507 4.827 4.320 -0.000 0.000 0.272 255 A C -0.052 177.624 177.584 0.152 0.000 1.135 255 A CA -0.136 51.947 52.037 0.077 0.000 0.804 255 A CB 0.364 19.376 19.000 0.020 0.000 1.064 255 A HN 0.765 nan 8.150 nan 0.000 0.499 256 H N -0.029 119.050 119.070 0.015 0.000 2.948 256 H HA 0.716 5.272 4.556 -0.000 0.000 0.315 256 H C -1.332 173.972 175.328 -0.040 0.000 1.360 256 H CA -0.723 55.314 56.048 -0.018 0.000 1.125 256 H CB 1.064 30.793 29.762 -0.054 0.000 1.844 256 H HN 0.860 nan 8.280 nan 0.000 0.529 257 I N -1.612 118.994 120.570 0.060 0.000 2.722 257 I HA 0.443 4.613 4.170 -0.000 0.000 0.295 257 I C -1.531 174.614 176.117 0.046 0.000 1.161 257 I CA -1.248 60.072 61.300 0.033 0.000 1.032 257 I CB 2.320 40.368 38.000 0.081 0.000 1.244 257 I HN 0.300 nan 8.210 nan 0.000 0.421 258 Y N 3.828 124.198 120.300 0.117 0.000 2.497 258 Y HA 0.232 4.782 4.550 -0.000 0.000 0.334 258 Y C 1.371 177.268 175.900 -0.004 0.000 1.199 258 Y CA -0.119 57.967 58.100 -0.022 0.000 1.425 258 Y CB 0.875 39.148 38.460 -0.313 0.000 1.291 258 Y HN 0.556 nan 8.280 nan 0.000 0.562 259 L N 1.488 122.816 121.223 0.176 0.000 2.042 259 L HA -0.266 4.073 4.340 -0.000 0.000 0.210 259 L C 1.416 178.342 176.870 0.093 0.000 1.076 259 L CA 1.252 56.155 54.840 0.105 0.000 0.749 259 L CB -0.320 41.782 42.059 0.071 0.000 0.893 259 L HN 0.648 nan 8.230 nan 0.000 0.432 260 N N -0.927 117.802 118.700 0.048 0.000 2.609 260 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 260 N C 1.097 176.719 175.510 0.186 0.000 1.157 260 N CA 0.726 53.802 53.050 0.043 0.000 0.918 260 N CB -0.186 38.271 38.487 -0.050 0.000 0.978 260 N HN 0.387 nan 8.380 nan 0.000 0.448 261 H N -0.359 118.780 119.070 0.115 0.000 2.755 261 H HA 0.274 4.830 4.556 -0.000 0.000 0.273 261 H C 1.780 177.154 175.328 0.076 0.000 1.055 261 H CA -0.605 55.507 56.048 0.107 0.000 1.191 261 H CB 0.554 30.415 29.762 0.165 0.000 1.536 261 H HN 0.045 nan 8.280 nan 0.000 0.529 262 I N 0.576 121.255 120.570 0.180 0.000 2.099 262 I HA -0.236 3.934 4.170 -0.000 0.000 0.239 262 I C 2.220 178.381 176.117 0.073 0.000 1.066 262 I CA 1.364 62.727 61.300 0.104 0.000 1.324 262 I CB -0.538 37.506 38.000 0.073 0.000 1.037 262 I HN 0.165 nan 8.210 nan 0.000 0.401 263 E N 0.967 121.207 120.200 0.067 0.000 2.038 263 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 263 E C -0.442 176.177 176.600 0.031 0.000 1.000 263 E CA 1.782 58.208 56.400 0.042 0.000 0.803 263 E CB -1.537 28.186 29.700 0.039 0.000 0.750 263 E HN 0.370 nan 8.360 nan 0.000 0.448 264 P HA -0.150 nan 4.420 nan 0.000 0.218 264 P C 1.487 178.788 177.300 0.002 0.000 1.149 264 P CA 1.136 64.239 63.100 0.006 0.000 0.817 264 P CB 0.050 31.740 31.700 -0.017 0.000 0.785 265 L N -0.327 120.907 121.223 0.018 0.000 2.046 265 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 265 L C 2.794 179.667 176.870 0.005 0.000 1.077 265 L CA 1.644 56.494 54.840 0.017 0.000 0.747 265 L CB -0.695 41.386 42.059 0.037 0.000 0.896 265 L HN -0.075 nan 8.230 nan 0.000 0.432 266 K N -0.233 120.171 120.400 0.008 0.000 2.103 266 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 266 K C 1.990 178.583 176.600 -0.012 0.000 1.048 266 K CA 1.146 57.432 56.287 -0.002 0.000 0.930 266 K CB -0.061 32.441 32.500 0.003 0.000 0.716 266 K HN 0.185 nan 8.250 nan 0.000 0.444 267 I N 1.321 121.883 120.570 -0.013 0.000 2.202 267 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 267 I C 2.535 178.627 176.117 -0.042 0.000 1.091 267 I CA 1.483 62.767 61.300 -0.026 0.000 1.368 267 I CB -1.283 36.704 38.000 -0.022 0.000 1.058 267 I HN 0.321 nan 8.210 nan 0.000 0.410 268 Q N 0.823 120.604 119.800 -0.031 0.000 2.135 268 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 268 Q C 2.426 178.402 176.000 -0.040 0.000 0.981 268 Q CA 1.383 57.164 55.803 -0.036 0.000 0.856 268 Q CB -0.023 28.724 28.738 0.014 0.000 0.902 268 Q HN 0.485 nan 8.270 nan 0.000 0.425 269 L N 0.268 121.475 121.223 -0.026 0.000 2.079 269 L HA -0.250 4.089 4.340 -0.000 0.000 0.210 269 L C 2.445 179.291 176.870 -0.039 0.000 1.081 269 L CA 1.438 56.263 54.840 -0.026 0.000 0.752 269 L CB -0.368 41.676 42.059 -0.024 0.000 0.896 269 L HN 0.375 nan 8.230 nan 0.000 0.433 270 Q N -0.454 119.315 119.800 -0.050 0.000 2.224 270 Q HA -0.072 4.268 4.340 -0.000 0.000 0.203 270 Q C 0.643 176.589 176.000 -0.090 0.000 0.970 270 Q CA 0.468 56.237 55.803 -0.056 0.000 0.865 270 Q CB 0.025 28.733 28.738 -0.051 0.000 0.922 270 Q HN 0.444 nan 8.270 nan 0.000 0.445 271 R N 1.469 121.879 120.500 -0.150 0.000 2.756 271 R HA 0.030 4.370 4.340 -0.000 0.000 0.264 271 R C -0.052 176.159 176.300 -0.149 0.000 1.026 271 R CA 0.264 56.195 56.100 -0.281 0.000 1.121 271 R CB 0.297 30.265 30.300 -0.554 0.000 0.999 271 R HN 0.119 nan 8.270 nan 0.000 0.449 272 E N 4.056 124.212 120.200 -0.072 0.000 2.109 272 E HA 0.216 4.566 4.350 -0.000 0.000 0.278 272 E C -2.139 174.528 176.600 0.112 0.000 0.954 272 E CA -2.346 54.064 56.400 0.018 0.000 0.779 272 E CB 1.002 30.718 29.700 0.027 0.000 1.093 272 E HN 0.272 nan 8.360 nan 0.000 0.401 273 P HA -0.008 nan 4.420 nan 0.000 0.265 273 P C -0.832 176.290 177.300 -0.295 0.000 1.193 273 P CA 0.271 63.223 63.100 -0.246 0.000 0.765 273 P CB 0.716 32.034 31.700 -0.638 0.000 0.823 274 R N 3.585 123.977 120.500 -0.181 0.000 2.532 274 R HA 0.446 4.786 4.340 -0.000 0.000 0.272 274 R C -2.116 174.207 176.300 0.038 0.000 1.032 274 R CA -2.128 53.917 56.100 -0.093 0.000 1.089 274 R CB -0.376 29.840 30.300 -0.140 0.000 1.098 274 R HN 0.342 nan 8.270 nan 0.000 0.526 275 P HA -0.110 nan 4.420 nan 0.000 0.264 275 P C -0.699 176.683 177.300 0.137 0.000 1.183 275 P CA 0.454 63.609 63.100 0.091 0.000 0.763 275 P CB 0.248 31.984 31.700 0.059 0.000 0.807 276 F N 4.852 124.894 119.950 0.154 0.000 2.553 276 F HA 0.105 4.632 4.527 -0.000 0.000 0.356 276 F C -0.935 174.923 175.800 0.096 0.000 1.142 276 F CA -1.634 56.441 58.000 0.124 0.000 1.322 276 F CB -0.922 38.102 39.000 0.040 0.000 1.126 276 F HN 0.339 nan 8.300 nan 0.000 0.599 277 P HA 0.118 nan 4.420 nan 0.000 0.306 277 P C -1.190 176.168 177.300 0.097 0.000 1.301 277 P CA -0.244 62.954 63.100 0.163 0.000 0.744 277 P CB 0.835 32.594 31.700 0.099 0.000 1.400 278 K N -0.945 119.448 120.400 -0.011 0.000 2.464 278 K HA 0.510 4.830 4.320 -0.000 0.000 0.253 278 K C -0.975 175.505 176.600 -0.201 0.000 0.933 278 K CA -0.895 55.371 56.287 -0.035 0.000 0.801 278 K CB 1.853 34.355 32.500 0.003 0.000 1.271 278 K HN 0.202 nan 8.250 nan 0.000 0.430 279 L N 2.139 123.186 121.223 -0.292 0.000 2.334 279 L HA 0.523 4.863 4.340 -0.000 0.000 0.275 279 L C -0.921 175.812 176.870 -0.229 0.000 1.036 279 L CA -0.111 54.436 54.840 -0.488 0.000 0.807 279 L CB 1.080 42.550 42.059 -0.980 0.000 1.231 279 L HN 0.498 nan 8.230 nan 0.000 0.438 280 R N 5.218 125.614 120.500 -0.173 0.000 2.686 280 R HA 0.535 4.875 4.340 -0.000 0.000 0.283 280 R C -1.336 174.877 176.300 -0.145 0.000 0.978 280 R CA -0.735 55.310 56.100 -0.091 0.000 0.897 280 R CB 2.025 32.279 30.300 -0.078 0.000 1.192 280 R HN 0.546 nan 8.270 nan 0.000 0.457 281 I N 5.243 125.719 120.570 -0.157 0.000 2.307 281 I HA 0.120 4.290 4.170 -0.000 0.000 0.287 281 I C 1.779 177.764 176.117 -0.220 0.000 1.054 281 I CA -0.199 60.892 61.300 -0.350 0.000 1.218 281 I CB 0.638 38.359 38.000 -0.465 0.000 1.398 281 I HN 0.534 nan 8.210 nan 0.000 0.475 282 L N 5.185 126.273 121.223 -0.225 0.000 2.081 282 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 282 L C 1.544 178.361 176.870 -0.089 0.000 1.080 282 L CA 1.614 56.379 54.840 -0.126 0.000 0.754 282 L CB -0.472 41.520 42.059 -0.112 0.000 0.893 282 L HN 0.674 nan 8.230 nan 0.000 0.433 283 R N 0.341 120.773 120.500 -0.112 0.000 2.960 283 R HA 0.494 4.834 4.340 -0.000 0.000 0.249 283 R C -0.625 175.673 176.300 -0.002 0.000 1.192 283 R CA -0.970 55.099 56.100 -0.053 0.000 1.035 283 R CB 1.052 31.316 30.300 -0.060 0.000 1.234 283 R HN -0.268 nan 8.270 nan 0.000 0.493 284 K N 1.158 121.584 120.400 0.043 0.000 2.253 284 K HA 0.323 4.643 4.320 -0.000 0.000 0.277 284 K C -1.374 175.258 176.600 0.053 0.000 1.053 284 K CA -0.519 55.860 56.287 0.153 0.000 0.892 284 K CB 1.511 34.048 32.500 0.061 0.000 1.102 284 K HN 0.439 nan 8.250 nan 0.000 0.469 285 V N 4.590 124.564 119.914 0.100 0.000 2.581 285 V HA 0.279 4.398 4.120 -0.000 0.000 0.303 285 V C 0.406 176.420 176.094 -0.133 0.000 1.041 285 V CA -0.501 61.669 62.300 -0.218 0.000 0.907 285 V CB 1.589 32.882 31.823 -0.884 0.000 0.994 285 V HN 0.982 nan 8.190 nan 0.000 0.442 286 E N 1.387 121.488 120.200 -0.165 0.000 2.485 286 E HA 0.211 4.561 4.350 -0.000 0.000 0.213 286 E C -0.122 176.423 176.600 -0.093 0.000 0.923 286 E CA 0.021 56.358 56.400 -0.105 0.000 1.054 286 E CB 0.728 30.380 29.700 -0.081 0.000 1.077 286 E HN 0.445 nan 8.360 nan 0.000 0.509 287 K N 1.011 121.332 120.400 -0.132 0.000 2.324 287 K HA 0.203 4.523 4.320 -0.000 0.000 0.253 287 K C 0.579 177.137 176.600 -0.069 0.000 0.932 287 K CA -0.387 55.857 56.287 -0.072 0.000 0.799 287 K CB 2.575 35.044 32.500 -0.052 0.000 1.154 287 K HN -0.068 nan 8.250 nan 0.000 0.425 288 I N 2.346 122.950 120.570 0.057 0.000 2.208 288 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 288 I C 0.789 177.038 176.117 0.220 0.000 1.097 288 I CA 2.108 63.536 61.300 0.214 0.000 1.363 288 I CB -0.036 38.070 38.000 0.177 0.000 1.051 288 I HN 0.624 nan 8.210 nan 0.000 0.413 289 D N -0.536 119.932 120.400 0.114 0.000 2.348 289 D HA -0.142 4.498 4.640 -0.000 0.000 0.216 289 D C 1.554 177.900 176.300 0.075 0.000 0.970 289 D CA 0.879 54.945 54.000 0.110 0.000 0.889 289 D CB -0.305 40.541 40.800 0.078 0.000 0.912 289 D HN 0.439 nan 8.370 nan 0.000 0.524 290 D N -0.910 119.485 120.400 -0.009 0.000 2.355 290 D HA -0.040 4.600 4.640 -0.000 0.000 0.218 290 D C -0.260 175.996 176.300 -0.073 0.000 1.004 290 D CA -0.106 53.852 54.000 -0.070 0.000 0.880 290 D CB 0.004 40.716 40.800 -0.146 0.000 0.911 290 D HN -0.022 nan 8.370 nan 0.000 0.528 291 F N 1.551 121.548 119.950 0.078 0.000 2.538 291 F HA 0.194 4.721 4.527 -0.000 0.000 0.371 291 F C 1.070 176.938 175.800 0.114 0.000 1.087 291 F CA 0.190 58.256 58.000 0.111 0.000 1.250 291 F CB 0.547 39.669 39.000 0.204 0.000 1.110 291 F HN -0.326 nan 8.300 nan 0.000 0.570 292 K N 2.108 122.706 120.400 0.329 0.000 2.281 292 K HA 0.572 4.892 4.320 -0.000 0.000 0.242 292 K C 0.623 177.391 176.600 0.280 0.000 0.971 292 K CA -0.471 55.946 56.287 0.216 0.000 0.834 292 K CB 1.675 34.241 32.500 0.110 0.000 1.181 292 K HN 0.512 nan 8.250 nan 0.000 0.435 293 A N 1.496 124.426 122.820 0.184 0.000 1.972 293 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 293 A C 1.334 179.047 177.584 0.215 0.000 1.169 293 A CA 1.723 53.868 52.037 0.180 0.000 0.635 293 A CB -0.352 18.679 19.000 0.052 0.000 0.810 293 A HN 0.764 nan 8.150 nan 0.000 0.446 294 E N 0.605 120.883 120.200 0.129 0.000 2.418 294 E HA -0.073 4.277 4.350 -0.000 0.000 0.197 294 E C 0.630 177.247 176.600 0.027 0.000 1.026 294 E CA 0.900 57.345 56.400 0.076 0.000 0.862 294 E CB -0.132 29.593 29.700 0.041 0.000 0.799 294 E HN 0.517 nan 8.360 nan 0.000 0.518 295 D N -0.474 119.920 120.400 -0.011 0.000 2.349 295 D HA 0.020 4.660 4.640 -0.000 0.000 0.224 295 D C -0.365 175.569 176.300 -0.609 0.000 1.029 295 D CA 0.454 54.287 54.000 -0.279 0.000 0.879 295 D CB 0.090 40.699 40.800 -0.319 0.000 0.906 295 D HN 0.111 nan 8.370 nan 0.000 0.528 296 F N 0.185 120.135 119.950 0.000 0.000 2.556 296 F HA 0.441 4.968 4.527 -0.000 0.000 0.327 296 F C 0.303 176.075 175.800 -0.047 0.000 1.059 296 F CA -0.969 57.010 58.000 -0.034 0.000 0.953 296 F CB 1.792 40.800 39.000 0.014 0.000 1.227 296 F HN -0.420 nan 8.300 nan 0.000 0.478 297 Q N 2.483 122.301 119.800 0.030 0.000 2.313 297 Q HA 0.372 4.712 4.340 -0.000 0.000 0.255 297 Q C -2.025 173.821 176.000 -0.256 0.000 0.944 297 Q CA -0.427 55.324 55.803 -0.086 0.000 0.881 297 Q CB 1.659 30.353 28.738 -0.073 0.000 1.375 297 Q HN 0.573 nan 8.270 nan 0.000 0.422 298 I N 5.085 125.415 120.570 -0.401 0.000 2.287 298 I HA 0.162 4.332 4.170 -0.000 0.000 0.290 298 I C 0.183 176.139 176.117 -0.269 0.000 1.069 298 I CA -0.038 60.934 61.300 -0.545 0.000 1.237 298 I CB 0.692 38.113 38.000 -0.966 0.000 1.418 298 I HN 0.658 nan 8.210 nan 0.000 0.481 299 E N 4.590 124.685 120.200 -0.175 0.000 2.216 299 E HA 0.581 4.931 4.350 -0.000 0.000 0.279 299 E C 0.553 177.136 176.600 -0.028 0.000 0.997 299 E CA -0.743 55.610 56.400 -0.078 0.000 0.817 299 E CB 1.532 31.198 29.700 -0.056 0.000 1.096 299 E HN 0.719 nan 8.360 nan 0.000 0.393 300 G N 2.252 111.058 108.800 0.011 0.000 2.248 300 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.252 300 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.252 300 G C -1.009 173.960 174.900 0.114 0.000 1.085 300 G CA 0.131 45.257 45.100 0.044 0.000 0.845 300 G HN 0.555 nan 8.290 nan 0.000 0.494 301 Y N 1.098 121.366 120.300 -0.053 0.000 2.369 301 Y HA 0.592 5.142 4.550 -0.000 0.000 0.337 301 Y C 0.009 175.892 175.900 -0.028 0.000 0.961 301 Y CA -1.885 56.191 58.100 -0.039 0.000 1.186 301 Y CB 0.895 39.307 38.460 -0.081 0.000 1.139 301 Y HN 0.221 nan 8.280 nan 0.000 0.494 302 N N 8.790 127.275 118.700 -0.359 0.000 2.762 302 N HA 0.296 5.036 4.740 -0.000 0.000 0.252 302 N C -3.064 172.173 175.510 -0.455 0.000 1.269 302 N CA -1.744 51.080 53.050 -0.377 0.000 0.799 302 N CB 1.107 39.476 38.487 -0.197 0.000 1.173 302 N HN 0.321 nan 8.380 nan 0.000 0.516 303 P HA 0.129 nan 4.420 nan 0.000 0.277 303 P C -0.382 176.780 177.300 -0.230 0.000 1.240 303 P CA -0.073 62.800 63.100 -0.378 0.000 0.798 303 P CB 1.106 32.599 31.700 -0.346 0.000 0.979 304 H N 0.852 119.873 119.070 -0.081 0.000 2.895 304 H HA 0.096 4.652 4.556 -0.000 0.000 0.371 304 H C -1.673 173.631 175.328 -0.040 0.000 1.219 304 H CA -0.210 55.808 56.048 -0.050 0.000 1.431 304 H CB -0.725 29.022 29.762 -0.025 0.000 1.414 304 H HN 0.343 nan 8.280 nan 0.000 0.617 305 P HA 0.033 nan 4.420 nan 0.000 0.273 305 P C -0.188 177.143 177.300 0.051 0.000 1.250 305 P CA -0.198 62.933 63.100 0.052 0.000 0.793 305 P CB 0.353 32.076 31.700 0.040 0.000 1.011 306 T N 1.234 115.806 114.554 0.030 0.000 2.855 306 T HA 0.257 4.607 4.350 -0.000 0.000 0.314 306 T C 0.208 174.917 174.700 0.014 0.000 1.077 306 T CA 0.337 62.451 62.100 0.023 0.000 1.095 306 T CB 0.079 68.954 68.868 0.012 0.000 0.987 306 T HN 0.266 nan 8.240 nan 0.000 0.546 307 I N 1.697 122.271 120.570 0.007 0.000 2.656 307 I HA 0.769 4.939 4.170 -0.000 0.000 0.292 307 I C -0.875 175.236 176.117 -0.011 0.000 1.144 307 I CA -0.726 60.572 61.300 -0.003 0.000 1.038 307 I CB 2.019 40.014 38.000 -0.008 0.000 1.244 307 I HN 0.684 nan 8.210 nan 0.000 0.420 308 K N 0.000 120.395 120.400 -0.009 0.000 2.780 308 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 308 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 308 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 308 K HN 0.000 nan 8.250 nan 0.000 0.543