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 1q1q_1_A DATA FIRST_RESID 12 DATA SEQUENCE LPGEYFRYKG VPFPVGLYSL ESISLAENTQ DVRDDDIFII TYPKSGTTWM DATA SEQUENCE IEIICLILKE GDPSWIRSVP IWERAPWCET IVGAXXXXXX XSPRLMSSHL DATA SEQUENCE PIQIFTKAFF SSKAKVIYMG RNPRDVVVSL YHYSKIAGQL KDPGTPDQFL DATA SEQUENCE RDFLKGEVQF GSWFDHIKGW LRMKGKDNFL FITYEELQQD LQGSVERICG DATA SEQUENCE FLGRPLGKEA LGSVVAHSTF SAMKANTMSN YTLLPPSLLD HRRGAFLRKG DATA SEQUENCE VCGDWKNHFT VAQSEAFDRA YRKQMRGMPT FPWDE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.851 176.870 -0.032 0.000 1.165 12 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 12 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 13 P HA 0.068 nan 4.420 nan 0.000 0.215 13 P C 0.707 177.973 177.300 -0.056 0.000 1.157 13 P CA 1.409 64.492 63.100 -0.028 0.000 0.868 13 P CB 0.174 31.871 31.700 -0.004 0.000 0.788 14 G N 0.035 108.796 108.800 -0.065 0.000 2.303 14 G HA2 -0.163 3.792 3.960 -0.008 0.000 0.260 14 G HA3 -0.163 3.792 3.960 -0.008 0.000 0.260 14 G C -0.412 174.377 174.900 -0.185 0.000 1.106 14 G CA -0.186 44.839 45.100 -0.125 0.000 0.900 14 G HN 0.447 nan 8.290 nan 0.000 0.495 15 E N -1.283 118.828 120.200 -0.148 0.000 2.423 15 E HA 0.737 5.082 4.350 -0.008 0.000 0.269 15 E C -1.036 175.499 176.600 -0.109 0.000 0.948 15 E CA -1.145 55.156 56.400 -0.164 0.000 0.802 15 E CB 1.413 31.107 29.700 -0.011 0.000 1.339 15 E HN 0.160 nan 8.360 nan 0.000 0.445 16 Y N 0.277 120.627 120.300 0.084 0.000 2.487 16 Y HA 0.523 5.069 4.550 -0.007 0.000 0.337 16 Y C -0.344 175.650 175.900 0.155 0.000 1.076 16 Y CA -1.235 56.900 58.100 0.058 0.000 1.115 16 Y CB 1.040 39.496 38.460 -0.007 0.000 1.235 16 Y HN 0.484 nan 8.280 nan 0.000 0.468 17 F N -0.629 119.502 119.950 0.303 0.000 2.640 17 F HA 0.891 5.413 4.527 -0.009 0.000 0.324 17 F C -1.291 174.652 175.800 0.238 0.000 1.077 17 F CA -1.898 56.229 58.000 0.211 0.000 0.965 17 F CB 1.588 40.685 39.000 0.163 0.000 1.351 17 F HN 0.333 nan 8.300 nan 0.000 0.487 18 R N 1.134 121.895 120.500 0.435 0.000 2.637 18 R HA 0.445 4.780 4.340 -0.008 0.000 0.291 18 R C -2.159 174.412 176.300 0.451 0.000 0.963 18 R CA -0.997 55.275 56.100 0.286 0.000 0.901 18 R CB 2.142 32.557 30.300 0.191 0.000 1.160 18 R HN 0.805 nan 8.270 nan 0.000 0.457 19 Y N 2.306 122.739 120.300 0.222 0.000 2.338 19 Y HA 0.182 4.727 4.550 -0.008 0.000 0.328 19 Y C -0.372 175.628 175.900 0.167 0.000 0.965 19 Y CA -1.005 57.197 58.100 0.170 0.000 1.208 19 Y CB 0.849 39.285 38.460 -0.039 0.000 1.132 19 Y HN 0.682 nan 8.280 nan 0.000 0.469 20 K N 4.631 124.863 120.400 -0.280 0.000 3.035 20 K HA -0.248 4.067 4.320 -0.008 0.000 0.262 20 K C 0.899 177.477 176.600 -0.037 0.000 1.024 20 K CA 1.060 57.199 56.287 -0.247 0.000 0.748 20 K CB -1.519 30.736 32.500 -0.407 0.000 1.247 20 K HN 1.322 nan 8.250 nan 0.000 0.482 21 G N -1.702 107.119 108.800 0.036 0.000 2.195 21 G HA2 -0.284 3.671 3.960 -0.008 0.000 0.246 21 G HA3 -0.284 3.671 3.960 -0.008 0.000 0.246 21 G C 0.111 175.057 174.900 0.077 0.000 0.984 21 G CA 0.041 45.174 45.100 0.055 0.000 0.633 21 G HN 0.236 nan 8.290 nan 0.000 0.525 22 V N 1.868 121.876 119.914 0.156 0.000 2.472 22 V HA 0.547 4.662 4.120 -0.008 0.000 0.290 22 V C -2.011 174.105 176.094 0.037 0.000 1.037 22 V CA -1.817 60.546 62.300 0.105 0.000 0.908 22 V CB 1.921 33.872 31.823 0.214 0.000 0.985 22 V HN 0.072 nan 8.190 nan 0.000 0.454 23 P HA 0.401 nan 4.420 nan 0.000 0.276 23 P C -1.164 175.643 177.300 -0.821 0.000 1.243 23 P CA 0.094 62.920 63.100 -0.457 0.000 0.768 23 P CB 0.244 31.553 31.700 -0.652 0.000 0.856 24 F N 4.068 123.593 119.950 -0.709 0.000 2.588 24 F HA 0.463 4.985 4.527 -0.008 0.000 0.310 24 F C -2.289 173.367 175.800 -0.240 0.000 1.082 24 F CA -2.595 54.950 58.000 -0.757 0.000 0.929 24 F CB 1.794 40.120 39.000 -1.124 0.000 1.254 24 F HN 0.146 nan 8.300 nan 0.000 0.455 25 P HA 0.180 nan 4.420 nan 0.000 0.276 25 P C -0.758 176.788 177.300 0.411 0.000 1.230 25 P CA -0.241 63.082 63.100 0.372 0.000 0.776 25 P CB 0.707 32.618 31.700 0.351 0.000 0.888 26 V N 3.162 123.267 119.914 0.319 0.000 2.655 26 V HA 0.368 4.484 4.120 -0.008 0.000 0.300 26 V C 1.567 177.768 176.094 0.178 0.000 1.044 26 V CA 1.643 64.133 62.300 0.317 0.000 1.095 26 V CB -0.220 31.720 31.823 0.194 0.000 0.952 26 V HN 1.043 nan 8.190 nan 0.000 0.485 27 G N 3.098 111.985 108.800 0.145 0.000 4.244 27 G HA2 -0.244 3.711 3.960 -0.008 0.000 0.222 27 G HA3 -0.244 3.711 3.960 -0.008 0.000 0.222 27 G C 0.616 175.505 174.900 -0.018 0.000 1.665 27 G CA 0.099 45.225 45.100 0.044 0.000 1.315 27 G HN 0.585 nan 8.290 nan 0.000 0.637 28 L N 0.383 121.529 121.223 -0.128 0.000 2.275 28 L HA 0.268 4.603 4.340 -0.008 0.000 0.215 28 L C 0.977 177.549 176.870 -0.496 0.000 1.119 28 L CA 0.823 55.423 54.840 -0.399 0.000 0.790 28 L CB -0.355 41.282 42.059 -0.704 0.000 0.919 28 L HN 0.364 nan 8.230 nan 0.000 0.443 29 Y N -0.877 119.539 120.300 0.192 0.000 2.570 29 Y HA 0.570 5.115 4.550 -0.009 0.000 0.345 29 Y C 0.181 176.252 175.900 0.284 0.000 1.014 29 Y CA -1.377 56.864 58.100 0.235 0.000 1.063 29 Y CB 1.961 40.585 38.460 0.273 0.000 1.272 29 Y HN -0.123 nan 8.280 nan 0.000 0.477 30 S N -1.238 114.651 115.700 0.316 0.000 2.565 30 S HA 0.593 5.059 4.470 -0.008 0.000 0.269 30 S C 0.463 174.996 174.600 -0.111 0.000 1.153 30 S CA -0.445 57.722 58.200 -0.055 0.000 0.835 30 S CB 0.572 63.727 63.200 -0.073 0.000 1.122 30 S HN 1.090 nan 8.310 nan 0.000 0.462 31 L N 0.954 121.975 121.223 -0.337 0.000 2.021 31 L HA -0.102 4.233 4.340 -0.008 0.000 0.215 31 L C 2.666 179.444 176.870 -0.153 0.000 1.074 31 L CA 3.183 57.924 54.840 -0.165 0.000 0.760 31 L CB -2.458 39.546 42.059 -0.091 0.000 0.889 31 L HN 0.951 nan 8.230 nan 0.000 0.433 32 E N 0.787 120.928 120.200 -0.098 0.000 2.048 32 E HA -0.194 4.151 4.350 -0.008 0.000 0.202 32 E C 2.571 179.142 176.600 -0.047 0.000 1.021 32 E CA 2.018 58.389 56.400 -0.049 0.000 0.825 32 E CB -0.672 29.012 29.700 -0.026 0.000 0.756 32 E HN 0.943 nan 8.360 nan 0.000 0.454 33 S N 0.807 116.492 115.700 -0.025 0.000 2.354 33 S HA -0.205 4.260 4.470 -0.008 0.000 0.219 33 S C 2.192 176.769 174.600 -0.037 0.000 1.035 33 S CA 1.548 59.763 58.200 0.025 0.000 1.037 33 S CB -0.989 62.282 63.200 0.117 0.000 0.956 33 S HN 0.272 nan 8.310 nan 0.000 0.428 34 I N 2.454 122.909 120.570 -0.192 0.000 2.113 34 I HA -0.268 3.897 4.170 -0.008 0.000 0.242 34 I C 3.008 178.931 176.117 -0.323 0.000 1.064 34 I CA 1.687 62.754 61.300 -0.389 0.000 1.320 34 I CB -1.156 36.225 38.000 -1.030 0.000 1.028 34 I HN 0.487 nan 8.210 nan 0.000 0.406 35 S N 1.273 116.736 115.700 -0.396 0.000 2.377 35 S HA -0.296 4.170 4.470 -0.008 0.000 0.224 35 S C 2.479 177.103 174.600 0.039 0.000 1.042 35 S CA 2.866 61.041 58.200 -0.042 0.000 1.086 35 S CB -1.004 62.224 63.200 0.047 0.000 0.995 35 S HN 0.402 nan 8.310 nan 0.000 0.428 36 L N 1.746 122.984 121.223 0.025 0.000 2.034 36 L HA -0.015 4.320 4.340 -0.008 0.000 0.217 36 L C 3.133 180.048 176.870 0.075 0.000 1.077 36 L CA 3.093 57.967 54.840 0.056 0.000 0.769 36 L CB -2.448 39.645 42.059 0.057 0.000 0.890 36 L HN 0.772 nan 8.230 nan 0.000 0.435 37 A N -1.483 121.390 122.820 0.088 0.000 1.877 37 A HA -0.251 4.064 4.320 -0.008 0.000 0.216 37 A C 2.315 179.955 177.584 0.093 0.000 1.186 37 A CA 1.718 53.831 52.037 0.125 0.000 0.620 37 A CB -0.698 18.419 19.000 0.195 0.000 0.822 37 A HN 0.814 nan 8.150 nan 0.000 0.443 38 E N 0.017 120.290 120.200 0.122 0.000 2.031 38 E HA -0.192 4.153 4.350 -0.008 0.000 0.193 38 E C 0.947 177.598 176.600 0.086 0.000 0.994 38 E CA 1.427 57.912 56.400 0.142 0.000 0.800 38 E CB -0.135 29.719 29.700 0.257 0.000 0.752 38 E HN 0.642 nan 8.360 nan 0.000 0.447 39 N N 0.556 119.313 118.700 0.094 0.000 2.270 39 N HA -0.031 4.704 4.740 -0.008 0.000 0.198 39 N C 0.304 175.847 175.510 0.056 0.000 1.117 39 N CA 0.178 53.273 53.050 0.076 0.000 0.845 39 N CB 0.531 39.072 38.487 0.089 0.000 0.980 39 N HN 0.082 nan 8.380 nan 0.000 0.486 40 T N 0.284 114.867 114.554 0.049 0.000 2.802 40 T HA 0.023 4.368 4.350 -0.008 0.000 0.305 40 T C 1.062 175.787 174.700 0.042 0.000 1.053 40 T CA 0.300 62.431 62.100 0.051 0.000 1.058 40 T CB 1.031 69.938 68.868 0.065 0.000 0.988 40 T HN -0.012 nan 8.240 nan 0.000 0.539 41 Q N 0.792 120.622 119.800 0.050 0.000 2.316 41 Q HA 0.133 4.468 4.340 -0.008 0.000 0.235 41 Q C 0.121 176.158 176.000 0.062 0.000 0.863 41 Q CA 0.032 55.864 55.803 0.049 0.000 0.939 41 Q CB 0.090 28.854 28.738 0.044 0.000 1.108 41 Q HN 0.719 nan 8.270 nan 0.000 0.522 42 D N 1.540 121.981 120.400 0.069 0.000 2.540 42 D HA 0.109 4.744 4.640 -0.008 0.000 0.237 42 D C -0.950 175.418 176.300 0.114 0.000 1.181 42 D CA 0.159 54.206 54.000 0.079 0.000 1.119 42 D CB -0.165 40.678 40.800 0.072 0.000 1.119 42 D HN -0.232 nan 8.370 nan 0.000 0.498 43 V N 4.160 124.148 119.914 0.123 0.000 2.588 43 V HA 0.523 4.638 4.120 -0.008 0.000 0.304 43 V C 0.229 176.414 176.094 0.152 0.000 1.042 43 V CA -0.945 61.469 62.300 0.190 0.000 0.877 43 V CB 1.957 33.908 31.823 0.213 0.000 0.996 43 V HN 0.251 nan 8.190 nan 0.000 0.425 44 R N 2.110 122.697 120.500 0.144 0.000 2.637 44 R HA 0.443 4.778 4.340 -0.008 0.000 0.291 44 R C 0.129 176.497 176.300 0.115 0.000 0.963 44 R CA -0.895 55.265 56.100 0.099 0.000 0.901 44 R CB 1.726 32.056 30.300 0.050 0.000 1.160 44 R HN 0.608 nan 8.270 nan 0.000 0.457 45 D N 1.674 122.131 120.400 0.095 0.000 2.191 45 D HA -0.212 4.423 4.640 -0.008 0.000 0.195 45 D C 1.034 177.382 176.300 0.079 0.000 1.003 45 D CA 1.901 55.958 54.000 0.095 0.000 0.867 45 D CB 0.127 40.964 40.800 0.062 0.000 0.926 45 D HN 0.655 nan 8.370 nan 0.000 0.450 46 D N -0.000 120.426 120.400 0.044 0.000 2.349 46 D HA -0.049 4.586 4.640 -0.008 0.000 0.214 46 D C 0.045 176.341 176.300 -0.007 0.000 1.063 46 D CA -0.233 53.775 54.000 0.014 0.000 0.847 46 D CB -0.103 40.692 40.800 -0.009 0.000 0.933 46 D HN -0.085 nan 8.370 nan 0.000 0.513 47 D N 0.809 121.206 120.400 -0.005 0.000 2.378 47 D HA 0.242 4.877 4.640 -0.008 0.000 0.238 47 D C 0.286 176.512 176.300 -0.123 0.000 1.180 47 D CA 0.303 54.235 54.000 -0.114 0.000 0.895 47 D CB 1.146 41.851 40.800 -0.158 0.000 1.192 47 D HN 0.214 nan 8.370 nan 0.000 0.438 48 I N 1.257 121.661 120.570 -0.276 0.000 2.533 48 I HA 0.302 4.467 4.170 -0.008 0.000 0.290 48 I C -0.895 175.014 176.117 -0.346 0.000 1.056 48 I CA -0.757 60.450 61.300 -0.155 0.000 1.057 48 I CB 1.306 39.279 38.000 -0.045 0.000 1.240 48 I HN 0.064 nan 8.210 nan 0.000 0.423 49 F N 5.957 125.911 119.950 0.006 0.000 2.482 49 F HA 0.570 5.092 4.527 -0.009 0.000 0.331 49 F C 0.054 175.767 175.800 -0.145 0.000 1.115 49 F CA -0.560 57.401 58.000 -0.065 0.000 0.955 49 F CB 1.730 40.697 39.000 -0.056 0.000 1.136 49 F HN 0.160 nan 8.300 nan 0.000 0.452 50 I N 4.909 125.471 120.570 -0.013 0.000 2.339 50 I HA 0.419 4.584 4.170 -0.008 0.000 0.290 50 I C -0.690 175.293 176.117 -0.224 0.000 0.994 50 I CA -0.354 60.860 61.300 -0.142 0.000 1.191 50 I CB 1.283 39.184 38.000 -0.164 0.000 1.343 50 I HN 0.450 nan 8.210 nan 0.000 0.458 51 I N 6.065 126.421 120.570 -0.357 0.000 2.466 51 I HA 0.485 4.650 4.170 -0.008 0.000 0.289 51 I C -0.300 175.455 176.117 -0.603 0.000 1.026 51 I CA -0.148 60.841 61.300 -0.519 0.000 1.078 51 I CB 2.305 39.741 38.000 -0.940 0.000 1.249 51 I HN 0.620 nan 8.210 nan 0.000 0.429 52 T N 1.765 116.075 114.554 -0.406 0.000 2.769 52 T HA 0.359 4.704 4.350 -0.008 0.000 0.306 52 T C -1.365 173.192 174.700 -0.238 0.000 1.400 52 T CA -0.759 61.074 62.100 -0.445 0.000 1.007 52 T CB 1.479 70.220 68.868 -0.211 0.000 1.392 52 T HN 0.321 nan 8.240 nan 0.000 0.500 53 Y N 2.056 122.022 120.300 -0.557 0.000 2.320 53 Y HA 0.536 5.081 4.550 -0.008 0.000 0.334 53 Y C -2.540 173.045 175.900 -0.526 0.000 1.055 53 Y CA -2.069 55.597 58.100 -0.723 0.000 1.143 53 Y CB 1.073 39.179 38.460 -0.591 0.000 1.193 53 Y HN 0.504 nan 8.280 nan 0.000 0.477 54 P HA -0.184 nan 4.420 nan 0.000 0.268 54 P C -0.657 176.411 177.300 -0.386 0.000 1.171 54 P CA 1.156 63.680 63.100 -0.960 0.000 0.761 54 P CB 0.340 31.495 31.700 -0.907 0.000 0.786 55 K N -0.616 119.620 120.400 -0.273 0.000 3.407 55 K HA -0.160 4.156 4.320 -0.008 0.000 0.312 55 K C 0.840 177.368 176.600 -0.121 0.000 1.302 55 K CA 1.030 57.201 56.287 -0.193 0.000 0.931 55 K CB -2.932 29.455 32.500 -0.188 0.000 1.257 55 K HN 0.376 nan 8.250 nan 0.000 0.454 56 S N -0.470 115.200 115.700 -0.049 0.000 2.558 56 S HA 0.277 4.742 4.470 -0.008 0.000 0.217 56 S C 1.150 175.818 174.600 0.113 0.000 0.975 56 S CA 0.631 58.828 58.200 -0.006 0.000 0.912 56 S CB 0.556 63.769 63.200 0.021 0.000 0.776 56 S HN 0.806 nan 8.310 nan 0.000 0.526 57 G N 1.241 110.150 108.800 0.182 0.000 2.309 57 G HA2 -0.194 3.761 3.960 -0.008 0.000 0.183 57 G HA3 -0.194 3.761 3.960 -0.008 0.000 0.183 57 G C 0.490 175.592 174.900 0.337 0.000 1.063 57 G CA 0.228 45.575 45.100 0.412 0.000 0.768 57 G HN 0.362 nan 8.290 nan 0.000 0.490 58 T N 0.541 115.264 114.554 0.281 0.000 2.643 58 T HA -0.148 4.197 4.350 -0.008 0.000 0.264 58 T C 2.658 177.526 174.700 0.279 0.000 1.045 58 T CA 2.344 64.598 62.100 0.257 0.000 1.155 58 T CB -0.501 68.615 68.868 0.414 0.000 0.863 58 T HN 0.494 nan 8.240 nan 0.000 0.420 59 T N 1.187 115.978 114.554 0.395 0.000 2.592 59 T HA -0.227 4.118 4.350 -0.008 0.000 0.267 59 T C 1.434 176.348 174.700 0.357 0.000 1.060 59 T CA 1.724 64.061 62.100 0.396 0.000 1.167 59 T CB -0.623 68.558 68.868 0.521 0.000 0.863 59 T HN 0.446 nan 8.240 nan 0.000 0.431 60 W N 1.561 122.969 121.300 0.180 0.000 2.302 60 W HA -0.235 4.420 4.660 -0.008 0.000 0.320 60 W C 2.375 178.918 176.519 0.042 0.000 1.241 60 W CA 1.789 59.203 57.345 0.114 0.000 1.264 60 W CB -1.241 28.281 29.460 0.103 0.000 1.154 60 W HN 0.254 nan 8.180 nan 0.000 0.483 61 M N 0.239 119.950 119.600 0.185 0.000 2.086 61 M HA -0.170 4.305 4.480 -0.008 0.000 0.261 61 M C 2.201 178.505 176.300 0.006 0.000 1.067 61 M CA 1.972 57.259 55.300 -0.022 0.000 1.116 61 M CB -1.179 31.363 32.600 -0.098 0.000 1.348 61 M HN 0.010 nan 8.290 nan 0.000 0.407 62 I N -0.184 120.394 120.570 0.013 0.000 2.300 62 I HA -0.350 3.815 4.170 -0.008 0.000 0.252 62 I C 2.225 178.299 176.117 -0.072 0.000 1.119 62 I CA 1.839 63.099 61.300 -0.067 0.000 1.384 62 I CB -0.455 37.484 38.000 -0.101 0.000 1.062 62 I HN 0.477 nan 8.210 nan 0.000 0.426 63 E N 1.284 121.490 120.200 0.010 0.000 2.024 63 E HA -0.121 4.224 4.350 -0.008 0.000 0.190 63 E C 2.144 178.761 176.600 0.027 0.000 0.974 63 E CA 0.884 57.280 56.400 -0.008 0.000 0.810 63 E CB -0.093 29.646 29.700 0.066 0.000 0.775 63 E HN 0.340 nan 8.360 nan 0.000 0.453 64 I N 0.848 121.473 120.570 0.093 0.000 2.147 64 I HA -0.381 3.784 4.170 -0.008 0.000 0.245 64 I C 2.397 178.534 176.117 0.034 0.000 1.059 64 I CA 1.475 62.816 61.300 0.068 0.000 1.320 64 I CB -0.608 37.396 38.000 0.007 0.000 1.021 64 I HN 0.231 nan 8.210 nan 0.000 0.415 65 I N 0.008 120.585 120.570 0.011 0.000 2.252 65 I HA -0.283 3.882 4.170 -0.008 0.000 0.245 65 I C 2.724 178.878 176.117 0.061 0.000 1.102 65 I CA 1.189 62.504 61.300 0.024 0.000 1.385 65 I CB -0.298 37.704 38.000 0.004 0.000 1.064 65 I HN 0.399 nan 8.210 nan 0.000 0.414 66 C N 0.607 119.930 119.300 0.038 0.000 2.413 66 C HA -0.157 4.298 4.460 -0.008 0.000 0.276 66 C C 2.675 177.763 174.990 0.163 0.000 1.248 66 C CA 0.726 59.813 59.018 0.115 0.000 1.742 66 C CB -1.005 26.610 27.740 -0.207 0.000 2.017 66 C HN 0.440 nan 8.230 nan 0.000 0.481 67 L N 0.163 121.430 121.223 0.073 0.000 2.027 67 L HA -0.122 4.213 4.340 -0.008 0.000 0.206 67 L C 2.489 179.402 176.870 0.072 0.000 1.074 67 L CA 1.493 56.373 54.840 0.068 0.000 0.745 67 L CB -0.780 41.316 42.059 0.061 0.000 0.898 67 L HN 0.333 nan 8.230 nan 0.000 0.433 68 I N 0.226 120.836 120.570 0.066 0.000 2.118 68 I HA -0.359 3.806 4.170 -0.008 0.000 0.241 68 I C 2.646 178.793 176.117 0.049 0.000 1.070 68 I CA 1.578 62.910 61.300 0.052 0.000 1.327 68 I CB -0.383 37.645 38.000 0.047 0.000 1.034 68 I HN 0.252 nan 8.210 nan 0.000 0.405 69 L N 0.562 121.826 121.223 0.068 0.000 1.978 69 L HA -0.241 4.094 4.340 -0.008 0.000 0.218 69 L C 1.790 178.670 176.870 0.016 0.000 1.075 69 L CA 1.545 56.411 54.840 0.044 0.000 0.767 69 L CB -0.690 41.420 42.059 0.085 0.000 0.890 69 L HN 0.254 nan 8.230 nan 0.000 0.434 70 K N 0.759 121.190 120.400 0.051 0.000 2.665 70 K HA 0.045 4.360 4.320 -0.008 0.000 0.214 70 K C 0.253 176.864 176.600 0.018 0.000 1.032 70 K CA 0.058 56.356 56.287 0.019 0.000 1.198 70 K CB -0.228 32.307 32.500 0.060 0.000 0.941 70 K HN 0.327 nan 8.250 nan 0.000 0.491 71 E N -0.472 119.740 120.200 0.020 0.000 2.808 71 E HA -0.295 4.050 4.350 -0.008 0.000 0.263 71 E C 0.641 177.258 176.600 0.029 0.000 1.151 71 E CA 0.735 57.148 56.400 0.020 0.000 0.750 71 E CB -1.075 28.630 29.700 0.008 0.000 1.357 71 E HN 0.691 nan 8.360 nan 0.000 0.439 72 G N 0.520 109.340 108.800 0.034 0.000 2.205 72 G HA2 -0.204 3.751 3.960 -0.008 0.000 0.180 72 G HA3 -0.204 3.751 3.960 -0.008 0.000 0.180 72 G C -0.288 174.615 174.900 0.004 0.000 1.004 72 G CA -0.055 45.068 45.100 0.038 0.000 0.670 72 G HN 0.245 nan 8.290 nan 0.000 0.496 73 D N 1.435 121.834 120.400 -0.003 0.000 2.374 73 D HA 0.401 5.036 4.640 -0.008 0.000 0.240 73 D C -0.741 175.524 176.300 -0.059 0.000 1.229 73 D CA -1.679 52.306 54.000 -0.024 0.000 0.895 73 D CB 1.300 42.095 40.800 -0.008 0.000 1.046 73 D HN 0.111 nan 8.370 nan 0.000 0.498 74 P HA -0.141 nan 4.420 nan 0.000 0.222 74 P C 1.505 178.724 177.300 -0.135 0.000 1.142 74 P CA 0.512 63.421 63.100 -0.318 0.000 0.788 74 P CB 0.321 31.646 31.700 -0.625 0.000 0.767 75 S N -1.480 114.188 115.700 -0.054 0.000 2.393 75 S HA -0.256 4.209 4.470 -0.008 0.000 0.235 75 S C 1.604 176.244 174.600 0.068 0.000 1.061 75 S CA 1.722 59.922 58.200 0.001 0.000 1.129 75 S CB -1.073 62.135 63.200 0.013 0.000 1.011 75 S HN 0.201 nan 8.310 nan 0.000 0.436 76 W N 3.021 124.250 121.300 -0.119 0.000 2.332 76 W HA -0.124 4.532 4.660 -0.007 0.000 0.321 76 W C 2.070 178.504 176.519 -0.142 0.000 1.219 76 W CA 1.799 59.071 57.345 -0.121 0.000 1.277 76 W CB -1.123 28.270 29.460 -0.113 0.000 1.161 76 W HN 0.531 nan 8.180 nan 0.000 0.476 77 I N -0.881 119.565 120.570 -0.207 0.000 2.916 77 I HA -0.114 4.051 4.170 -0.008 0.000 0.267 77 I C 2.135 178.095 176.117 -0.262 0.000 1.263 77 I CA 1.333 62.410 61.300 -0.372 0.000 1.471 77 I CB -0.628 37.196 38.000 -0.293 0.000 1.089 77 I HN -0.024 nan 8.210 nan 0.000 0.468 78 R N 1.455 121.855 120.500 -0.167 0.000 2.090 78 R HA 0.012 4.347 4.340 -0.008 0.000 0.219 78 R C 2.686 178.914 176.300 -0.120 0.000 1.100 78 R CA 1.404 57.428 56.100 -0.126 0.000 0.991 78 R CB -0.198 30.052 30.300 -0.083 0.000 0.893 78 R HN 0.556 nan 8.270 nan 0.000 0.443 79 S N 0.113 115.761 115.700 -0.087 0.000 2.377 79 S HA 0.027 4.492 4.470 -0.008 0.000 0.223 79 S C 1.037 175.571 174.600 -0.110 0.000 1.030 79 S CA 0.149 58.311 58.200 -0.064 0.000 0.970 79 S CB -0.073 63.129 63.200 0.004 0.000 0.830 79 S HN -0.056 nan 8.310 nan 0.000 0.473 80 V N 4.223 124.034 119.914 -0.171 0.000 2.630 80 V HA 0.447 4.562 4.120 -0.008 0.000 0.305 80 V C -2.012 173.803 176.094 -0.465 0.000 1.046 80 V CA -2.436 59.708 62.300 -0.261 0.000 0.934 80 V CB 1.389 33.095 31.823 -0.195 0.000 1.003 80 V HN 0.195 nan 8.190 nan 0.000 0.451 81 P HA 0.148 nan 4.420 nan 0.000 0.285 81 P C 0.826 177.558 177.300 -0.946 0.000 1.282 81 P CA 0.033 62.560 63.100 -0.955 0.000 0.778 81 P CB 1.500 32.256 31.700 -1.574 0.000 1.222 82 I N -1.472 118.458 120.570 -1.067 0.000 3.081 82 I HA 0.014 4.179 4.170 -0.008 0.000 0.274 82 I C 1.603 177.445 176.117 -0.460 0.000 1.178 82 I CA 0.066 60.967 61.300 -0.664 0.000 1.460 82 I CB -0.211 37.489 38.000 -0.500 0.000 1.137 82 I HN 0.322 nan 8.210 nan 0.000 0.443 83 W N 0.800 121.971 121.300 -0.217 0.000 3.391 83 W HA 0.243 4.899 4.660 -0.007 0.000 0.275 83 W C 1.080 177.559 176.519 -0.066 0.000 1.318 83 W CA -0.173 57.139 57.345 -0.054 0.000 1.665 83 W CB -0.727 28.848 29.460 0.192 0.000 1.078 83 W HN 0.033 nan 8.180 nan 0.000 0.732 84 E N -0.231 119.783 120.200 -0.310 0.000 2.571 84 E HA 0.103 4.448 4.350 -0.008 0.000 0.222 84 E C 2.045 178.554 176.600 -0.151 0.000 0.904 84 E CA -0.133 56.157 56.400 -0.182 0.000 1.157 84 E CB 0.390 29.936 29.700 -0.256 0.000 1.158 84 E HN 0.243 nan 8.360 nan 0.000 0.540 85 R N 0.454 120.761 120.500 -0.323 0.000 2.156 85 R HA 0.238 4.573 4.340 -0.008 0.000 0.207 85 R C 0.800 176.990 176.300 -0.184 0.000 1.040 85 R CA 0.813 56.694 56.100 -0.366 0.000 1.013 85 R CB 0.591 30.313 30.300 -0.964 0.000 0.931 85 R HN -0.114 nan 8.270 nan 0.000 0.465 86 A N 1.865 124.517 122.820 -0.279 0.000 3.317 86 A HA 0.375 4.690 4.320 -0.008 0.000 0.307 86 A C -2.577 174.741 177.584 -0.444 0.000 1.003 86 A CA -1.329 50.523 52.037 -0.309 0.000 0.882 86 A CB 0.628 19.415 19.000 -0.355 0.000 1.136 86 A HN -0.121 nan 8.150 nan 0.000 0.488 87 P HA -0.055 nan 4.420 nan 0.000 0.262 87 P C -0.151 177.101 177.300 -0.081 0.000 1.182 87 P CA 0.607 63.648 63.100 -0.098 0.000 0.761 87 P CB 0.323 32.046 31.700 0.038 0.000 0.795 88 W N 3.949 125.341 121.300 0.153 0.000 2.253 88 W HA -0.005 4.650 4.660 -0.007 0.000 0.322 88 W C 1.313 177.968 176.519 0.226 0.000 1.342 88 W CA -0.440 57.010 57.345 0.175 0.000 1.218 88 W CB 0.307 29.892 29.460 0.209 0.000 1.205 88 W HN 0.474 nan 8.180 nan 0.000 0.551 89 C N 1.993 121.559 119.300 0.443 0.000 2.413 89 C HA -0.259 4.196 4.460 -0.008 0.000 0.278 89 C C 2.640 177.860 174.990 0.383 0.000 1.224 89 C CA 1.491 60.742 59.018 0.389 0.000 1.732 89 C CB -0.996 27.001 27.740 0.428 0.000 2.050 89 C HN 0.662 nan 8.230 nan 0.000 0.463 90 E N 1.989 122.464 120.200 0.458 0.000 2.160 90 E HA -0.161 4.184 4.350 -0.008 0.000 0.195 90 E C 0.969 177.879 176.600 0.517 0.000 0.991 90 E CA 1.452 58.110 56.400 0.430 0.000 0.810 90 E CB -1.484 28.496 29.700 0.466 0.000 0.742 90 E HN 0.735 nan 8.360 nan 0.000 0.466 91 T N -0.034 114.875 114.554 0.591 0.000 2.908 91 T HA -0.003 4.342 4.350 -0.008 0.000 0.325 91 T C 1.620 176.453 174.700 0.221 0.000 1.092 91 T CA -0.372 61.943 62.100 0.358 0.000 1.125 91 T CB 0.673 69.706 68.868 0.274 0.000 1.016 91 T HN -0.053 nan 8.240 nan 0.000 0.550 92 I N 1.233 121.864 120.570 0.101 0.000 2.315 92 I HA -0.089 4.076 4.170 -0.008 0.000 0.251 92 I C 1.248 177.423 176.117 0.096 0.000 1.125 92 I CA 1.177 62.527 61.300 0.083 0.000 1.392 92 I CB -1.070 36.949 38.000 0.032 0.000 1.065 92 I HN 0.521 nan 8.210 nan 0.000 0.424 93 V N 1.766 121.749 119.914 0.115 0.000 2.205 93 V HA 0.423 4.538 4.120 -0.008 0.000 0.263 93 V C 0.718 176.914 176.094 0.170 0.000 1.138 93 V CA -0.590 61.786 62.300 0.127 0.000 1.059 93 V CB 0.249 32.144 31.823 0.120 0.000 1.232 93 V HN 0.285 nan 8.190 nan 0.000 0.469 94 G N 1.919 110.820 108.800 0.169 0.000 2.415 94 G HA2 0.582 4.537 3.960 -0.008 0.000 0.269 94 G HA3 0.582 4.537 3.960 -0.008 0.000 0.269 94 G C 0.483 175.473 174.900 0.149 0.000 1.209 94 G CA 0.270 45.484 45.100 0.191 0.000 0.835 94 G HN 0.816 nan 8.290 nan 0.000 0.534 104 P HA 0.367 nan 4.420 nan 0.000 0.270 104 P C -0.681 176.565 177.300 -0.090 0.000 1.242 104 P CA -0.200 62.851 63.100 -0.082 0.000 0.768 104 P CB 0.302 31.956 31.700 -0.076 0.000 0.820 105 R N 2.281 122.723 120.500 -0.097 0.000 2.340 105 R HA 0.418 4.753 4.340 -0.008 0.000 0.300 105 R C -0.479 175.729 176.300 -0.153 0.000 1.069 105 R CA -0.817 55.215 56.100 -0.112 0.000 0.984 105 R CB 0.603 30.826 30.300 -0.129 0.000 1.003 105 R HN 0.343 nan 8.270 nan 0.000 0.459 106 L N 4.715 125.877 121.223 -0.103 0.000 2.319 106 L HA 0.438 4.773 4.340 -0.008 0.000 0.281 106 L C -0.944 175.820 176.870 -0.177 0.000 1.005 106 L CA 0.028 54.793 54.840 -0.125 0.000 0.828 106 L CB 1.274 43.329 42.059 -0.008 0.000 1.227 106 L HN 0.616 nan 8.230 nan 0.000 0.415 107 M N 2.432 121.866 119.600 -0.277 0.000 2.727 107 M HA 0.688 5.163 4.480 -0.008 0.000 0.300 107 M C -0.421 175.770 176.300 -0.181 0.000 1.246 107 M CA -0.626 54.543 55.300 -0.219 0.000 0.835 107 M CB 2.364 34.847 32.600 -0.195 0.000 1.755 107 M HN 0.440 nan 8.290 nan 0.000 0.473 108 S N -0.164 115.401 115.700 -0.224 0.000 2.595 108 S HA 0.792 5.257 4.470 -0.008 0.000 0.281 108 S C -1.381 173.171 174.600 -0.079 0.000 1.117 108 S CA -0.777 57.238 58.200 -0.309 0.000 0.873 108 S CB 2.248 64.951 63.200 -0.828 0.000 1.108 108 S HN 0.664 nan 8.310 nan 0.000 0.477 109 S N -0.305 115.380 115.700 -0.025 0.000 2.535 109 S HA 0.448 4.913 4.470 -0.008 0.000 0.272 109 S C -1.286 173.257 174.600 -0.095 0.000 1.149 109 S CA -0.518 57.756 58.200 0.123 0.000 0.888 109 S CB 0.745 64.025 63.200 0.133 0.000 1.110 109 S HN 0.783 nan 8.310 nan 0.000 0.463 110 H N 2.691 121.774 119.070 0.023 0.000 2.652 110 H HA 0.390 4.941 4.556 -0.008 0.000 0.274 110 H C 0.077 175.276 175.328 -0.215 0.000 1.021 110 H CA -0.033 55.733 56.048 -0.470 0.000 1.187 110 H CB 0.127 29.021 29.762 -1.447 0.000 1.505 110 H HN 0.349 nan 8.280 nan 0.000 0.530 111 L N 3.963 125.382 121.223 0.326 0.000 2.456 111 L HA 0.105 4.440 4.340 -0.008 0.000 0.272 111 L C -1.786 175.444 176.870 0.599 0.000 1.189 111 L CA -1.509 53.677 54.840 0.576 0.000 0.846 111 L CB 0.486 42.914 42.059 0.615 0.000 1.111 111 L HN -0.034 nan 8.230 nan 0.000 0.475 112 P HA 0.021 nan 4.420 nan 0.000 0.275 112 P C 0.905 178.432 177.300 0.379 0.000 1.228 112 P CA -0.311 62.994 63.100 0.343 0.000 0.786 112 P CB 1.191 33.069 31.700 0.296 0.000 0.927 113 I N 1.767 122.349 120.570 0.019 0.000 2.367 113 I HA -0.309 3.856 4.170 -0.008 0.000 0.256 113 I C 2.070 178.228 176.117 0.068 0.000 1.132 113 I CA 1.746 62.829 61.300 -0.361 0.000 1.397 113 I CB -0.246 37.183 38.000 -0.951 0.000 1.074 113 I HN 0.416 nan 8.210 nan 0.000 0.435 114 Q N -0.061 119.798 119.800 0.099 0.000 2.403 114 Q HA -0.026 4.309 4.340 -0.008 0.000 0.203 114 Q C 1.633 177.776 176.000 0.238 0.000 0.932 114 Q CA 1.125 57.007 55.803 0.131 0.000 0.945 114 Q CB 0.119 28.894 28.738 0.062 0.000 1.045 114 Q HN 0.627 nan 8.270 nan 0.000 0.511 115 I N -0.583 120.200 120.570 0.356 0.000 4.471 115 I HA 0.148 4.314 4.170 -0.008 0.000 0.326 115 I C 0.557 176.962 176.117 0.479 0.000 1.300 115 I CA -0.454 61.105 61.300 0.431 0.000 1.237 115 I CB 0.290 38.614 38.000 0.541 0.000 1.195 115 I HN -0.011 nan 8.210 nan 0.000 0.427 116 F N 3.088 123.236 119.950 0.331 0.000 2.682 116 F HA -0.046 4.476 4.527 -0.008 0.000 0.328 116 F C 0.983 176.881 175.800 0.164 0.000 1.207 116 F CA 0.200 58.368 58.000 0.281 0.000 1.379 116 F CB 0.274 39.508 39.000 0.389 0.000 1.100 116 F HN -0.164 nan 8.300 nan 0.000 0.621 117 T N 5.982 120.072 114.554 -0.774 0.000 2.736 117 T HA 0.012 4.357 4.350 -0.008 0.000 0.275 117 T C 1.297 175.659 174.700 -0.563 0.000 0.962 117 T CA 0.060 61.777 62.100 -0.638 0.000 1.214 117 T CB 0.021 68.417 68.868 -0.786 0.000 0.904 117 T HN 0.526 nan 8.240 nan 0.000 0.529 118 K N 3.041 123.343 120.400 -0.163 0.000 2.009 118 K HA -0.130 4.185 4.320 -0.008 0.000 0.210 118 K C 2.586 179.153 176.600 -0.055 0.000 1.049 118 K CA 1.320 57.613 56.287 0.010 0.000 0.929 118 K CB -0.318 32.276 32.500 0.156 0.000 0.714 118 K HN 0.636 nan 8.250 nan 0.000 0.440 119 A N 1.214 124.008 122.820 -0.044 0.000 2.159 119 A HA -0.233 4.082 4.320 -0.008 0.000 0.222 119 A C 1.854 179.423 177.584 -0.024 0.000 1.163 119 A CA 1.349 53.381 52.037 -0.008 0.000 0.664 119 A CB -0.848 18.159 19.000 0.011 0.000 0.803 119 A HN 0.421 nan 8.150 nan 0.000 0.470 120 F N 0.099 119.833 119.950 -0.360 0.000 2.031 120 F HA -0.159 4.363 4.527 -0.008 0.000 0.295 120 F C 1.849 177.533 175.800 -0.193 0.000 1.133 120 F CA 1.510 59.285 58.000 -0.375 0.000 1.188 120 F CB -1.175 37.383 39.000 -0.736 0.000 0.974 120 F HN 0.253 nan 8.300 nan 0.000 0.473 121 F N 1.056 120.702 119.950 -0.507 0.000 2.127 121 F HA -0.375 4.147 4.527 -0.008 0.000 0.299 121 F C 2.709 178.285 175.800 -0.374 0.000 1.068 121 F CA 1.789 59.446 58.000 -0.572 0.000 1.263 121 F CB -1.217 37.621 39.000 -0.270 0.000 1.016 121 F HN 0.227 nan 8.300 nan 0.000 0.491 122 S N -1.237 114.431 115.700 -0.053 0.000 2.524 122 S HA 0.080 4.545 4.470 -0.008 0.000 0.216 122 S C 0.785 175.372 174.600 -0.022 0.000 0.987 122 S CA -0.039 58.146 58.200 -0.025 0.000 0.909 122 S CB -0.525 62.682 63.200 0.013 0.000 0.781 122 S HN 0.266 nan 8.310 nan 0.000 0.521 123 S N 0.378 116.060 115.700 -0.030 0.000 2.672 123 S HA 0.704 5.169 4.470 -0.008 0.000 0.276 123 S C 0.671 175.336 174.600 0.108 0.000 1.207 123 S CA -0.251 57.989 58.200 0.065 0.000 1.002 123 S CB 1.303 64.593 63.200 0.150 0.000 0.998 123 S HN 0.399 nan 8.310 nan 0.000 0.542 124 K N -0.100 120.386 120.400 0.143 0.000 2.487 124 K HA 0.618 4.933 4.320 -0.008 0.000 0.192 124 K C 0.946 177.699 176.600 0.254 0.000 1.027 124 K CA 0.382 56.768 56.287 0.165 0.000 1.054 124 K CB -1.285 31.279 32.500 0.108 0.000 0.824 124 K HN 1.198 nan 8.250 nan 0.000 0.510 125 A N 1.216 124.252 122.820 0.360 0.000 2.567 125 A HA 0.300 4.615 4.320 -0.008 0.000 0.236 125 A C 0.242 178.141 177.584 0.525 0.000 1.088 125 A CA 0.312 52.615 52.037 0.443 0.000 0.776 125 A CB 0.098 19.468 19.000 0.617 0.000 1.033 125 A HN 0.539 nan 8.150 nan 0.000 0.513 126 K N -0.351 120.310 120.400 0.435 0.000 2.156 126 K HA 0.647 4.962 4.320 -0.008 0.000 0.254 126 K C -1.494 175.415 176.600 0.515 0.000 0.950 126 K CA -0.571 56.010 56.287 0.491 0.000 0.849 126 K CB 2.041 34.738 32.500 0.329 0.000 1.100 126 K HN 0.376 nan 8.250 nan 0.000 0.434 127 V N 4.042 124.282 119.914 0.543 0.000 2.668 127 V HA 0.381 4.496 4.120 -0.008 0.000 0.304 127 V C -0.891 175.164 176.094 -0.065 0.000 1.071 127 V CA -0.744 61.720 62.300 0.274 0.000 0.894 127 V CB 1.792 33.811 31.823 0.326 0.000 1.008 127 V HN 0.625 nan 8.190 nan 0.000 0.425 128 I N 5.174 125.632 120.570 -0.187 0.000 2.359 128 I HA 0.364 4.529 4.170 -0.008 0.000 0.284 128 I C -1.019 174.882 176.117 -0.359 0.000 1.018 128 I CA -0.629 60.427 61.300 -0.405 0.000 1.173 128 I CB 1.073 38.891 38.000 -0.304 0.000 1.326 128 I HN 0.592 nan 8.210 nan 0.000 0.462 129 Y N 7.406 127.383 120.300 -0.539 0.000 2.350 129 Y HA 0.464 5.009 4.550 -0.008 0.000 0.340 129 Y C -0.110 175.578 175.900 -0.353 0.000 1.006 129 Y CA -0.328 57.581 58.100 -0.317 0.000 1.166 129 Y CB 1.156 39.640 38.460 0.040 0.000 1.168 129 Y HN 0.538 nan 8.280 nan 0.000 0.502 130 M N 5.544 124.790 119.600 -0.590 0.000 2.238 130 M HA 0.552 5.027 4.480 -0.008 0.000 0.350 130 M C -0.353 175.717 176.300 -0.384 0.000 1.138 130 M CA -0.383 54.647 55.300 -0.450 0.000 1.040 130 M CB 0.878 33.302 32.600 -0.293 0.000 1.639 130 M HN 0.872 nan 8.290 nan 0.000 0.451 131 G N 4.066 112.780 108.800 -0.143 0.000 2.513 131 G HA2 0.642 4.597 3.960 -0.008 0.000 0.317 131 G HA3 0.642 4.597 3.960 -0.008 0.000 0.317 131 G C -1.670 173.407 174.900 0.295 0.000 1.277 131 G CA -0.677 44.576 45.100 0.255 0.000 0.955 131 G HN 0.766 nan 8.290 nan 0.000 0.484 132 R N 0.992 121.564 120.500 0.119 0.000 2.854 132 R HA 0.308 4.643 4.340 -0.008 0.000 0.271 132 R C -0.208 175.611 176.300 -0.801 0.000 0.996 132 R CA -0.924 55.089 56.100 -0.145 0.000 0.961 132 R CB 1.268 31.471 30.300 -0.161 0.000 1.182 132 R HN 0.562 nan 8.270 nan 0.000 0.479 133 N N 4.226 122.338 118.700 -0.980 0.000 2.386 133 N HA -0.038 4.697 4.740 -0.008 0.000 0.273 133 N C -1.616 173.162 175.510 -1.220 0.000 1.331 133 N CA -0.938 51.214 53.050 -1.498 0.000 0.891 133 N CB 1.015 39.020 38.487 -0.803 0.000 1.139 133 N HN 0.430 nan 8.380 nan 0.000 0.487 134 P HA -0.249 nan 4.420 nan 0.000 0.219 134 P C 0.894 177.606 177.300 -0.980 0.000 1.153 134 P CA 1.618 63.798 63.100 -1.533 0.000 0.865 134 P CB 0.260 30.857 31.700 -1.839 0.000 0.788 135 R N -0.219 119.605 120.500 -1.128 0.000 2.082 135 R HA -0.120 4.215 4.340 -0.008 0.000 0.234 135 R C 2.294 178.164 176.300 -0.716 0.000 1.136 135 R CA 1.771 57.130 56.100 -1.235 0.000 0.935 135 R CB -0.924 28.196 30.300 -1.966 0.000 0.842 135 R HN 0.232 nan 8.270 nan 0.000 0.430 136 D N 0.417 120.451 120.400 -0.609 0.000 2.123 136 D HA -0.124 4.512 4.640 -0.008 0.000 0.196 136 D C 2.010 178.069 176.300 -0.402 0.000 0.992 136 D CA 1.173 54.944 54.000 -0.383 0.000 0.833 136 D CB -0.193 40.397 40.800 -0.350 0.000 0.954 136 D HN 0.031 nan 8.370 nan 0.000 0.455 137 V N 1.131 120.764 119.914 -0.468 0.000 2.469 137 V HA -0.225 3.890 4.120 -0.008 0.000 0.251 137 V C 2.619 178.479 176.094 -0.390 0.000 1.064 137 V CA 1.125 63.218 62.300 -0.346 0.000 1.066 137 V CB -0.503 31.184 31.823 -0.226 0.000 0.667 137 V HN 0.074 nan 8.190 nan 0.000 0.461 138 V N -0.931 118.600 119.914 -0.639 0.000 2.346 138 V HA -0.135 3.980 4.120 -0.008 0.000 0.244 138 V C 2.374 178.325 176.094 -0.238 0.000 1.037 138 V CA 1.427 63.302 62.300 -0.708 0.000 1.029 138 V CB -0.537 30.688 31.823 -0.997 0.000 0.663 138 V HN 0.367 nan 8.190 nan 0.000 0.454 139 V N 0.226 119.993 119.914 -0.246 0.000 2.282 139 V HA -0.304 3.811 4.120 -0.008 0.000 0.249 139 V C 2.775 178.746 176.094 -0.206 0.000 1.057 139 V CA 2.588 64.716 62.300 -0.286 0.000 1.032 139 V CB -0.837 30.718 31.823 -0.447 0.000 0.645 139 V HN 0.606 nan 8.190 nan 0.000 0.447 140 S N -0.430 115.160 115.700 -0.184 0.000 2.370 140 S HA -0.199 4.266 4.470 -0.008 0.000 0.226 140 S C 1.894 176.460 174.600 -0.056 0.000 1.033 140 S CA 2.013 60.139 58.200 -0.125 0.000 1.011 140 S CB -0.346 62.732 63.200 -0.203 0.000 0.852 140 S HN 0.432 nan 8.310 nan 0.000 0.457 141 L N 0.563 121.779 121.223 -0.012 0.000 2.109 141 L HA 0.082 4.418 4.340 -0.008 0.000 0.207 141 L C 1.869 178.827 176.870 0.146 0.000 1.086 141 L CA 1.829 56.745 54.840 0.127 0.000 0.760 141 L CB -1.158 41.024 42.059 0.205 0.000 0.910 141 L HN 0.520 nan 8.230 nan 0.000 0.437 142 Y N -0.213 120.054 120.300 -0.055 0.000 2.014 142 Y HA -0.370 4.175 4.550 -0.009 0.000 0.270 142 Y C 2.775 178.441 175.900 -0.390 0.000 1.145 142 Y CA 2.349 60.148 58.100 -0.501 0.000 1.106 142 Y CB -0.390 37.759 38.460 -0.518 0.000 0.968 142 Y HN 0.333 nan 8.280 nan 0.000 0.484 143 H N -1.253 117.752 119.070 -0.109 0.000 2.265 143 H HA -0.244 4.306 4.556 -0.009 0.000 0.295 143 H C 2.090 177.299 175.328 -0.198 0.000 1.084 143 H CA 2.011 57.954 56.048 -0.175 0.000 1.261 143 H CB -1.442 28.308 29.762 -0.020 0.000 1.360 143 H HN 0.538 nan 8.280 nan 0.000 0.487 144 Y N 2.160 122.378 120.300 -0.136 0.000 2.030 144 Y HA -0.326 4.220 4.550 -0.007 0.000 0.272 144 Y C 2.758 178.532 175.900 -0.209 0.000 1.185 144 Y CA 1.822 59.788 58.100 -0.224 0.000 1.120 144 Y CB -0.782 37.495 38.460 -0.304 0.000 0.955 144 Y HN 0.073 nan 8.280 nan 0.000 0.495 145 S N 0.187 115.683 115.700 -0.340 0.000 2.413 145 S HA -0.296 4.169 4.470 -0.008 0.000 0.237 145 S C 1.847 176.189 174.600 -0.429 0.000 1.044 145 S CA 1.875 59.823 58.200 -0.421 0.000 1.024 145 S CB -0.376 62.639 63.200 -0.309 0.000 0.829 145 S HN 0.519 nan 8.310 nan 0.000 0.475 146 K N 0.791 120.948 120.400 -0.405 0.000 2.148 146 K HA 0.016 4.332 4.320 -0.008 0.000 0.204 146 K C 1.913 178.350 176.600 -0.272 0.000 1.050 146 K CA 1.306 57.396 56.287 -0.329 0.000 0.942 146 K CB -0.227 32.092 32.500 -0.302 0.000 0.724 146 K HN 0.625 nan 8.250 nan 0.000 0.446 147 I N -3.186 117.205 120.570 -0.298 0.000 4.018 147 I HA 0.269 4.434 4.170 -0.008 0.000 0.337 147 I C 0.161 176.077 176.117 -0.334 0.000 1.327 147 I CA -0.494 60.655 61.300 -0.252 0.000 1.100 147 I CB 0.568 38.470 38.000 -0.163 0.000 1.025 147 I HN -0.235 nan 8.210 nan 0.000 0.396 148 A N 1.384 123.890 122.820 -0.523 0.000 2.289 148 A HA 0.614 4.929 4.320 -0.008 0.000 0.298 148 A C 1.317 178.711 177.584 -0.316 0.000 1.208 148 A CA 0.099 51.798 52.037 -0.563 0.000 0.845 148 A CB 0.793 19.166 19.000 -1.045 0.000 1.125 148 A HN 0.445 nan 8.150 nan 0.000 0.517 149 G N 1.161 109.834 108.800 -0.213 0.000 2.421 149 G HA2 -0.154 3.801 3.960 -0.008 0.000 0.217 149 G HA3 -0.154 3.801 3.960 -0.008 0.000 0.217 149 G C 1.315 176.139 174.900 -0.126 0.000 1.143 149 G CA 0.949 45.960 45.100 -0.149 0.000 0.784 149 G HN 0.825 nan 8.290 nan 0.000 0.541 150 Q N 0.036 119.767 119.800 -0.115 0.000 2.378 150 Q HA 0.135 4.470 4.340 -0.008 0.000 0.205 150 Q C 0.707 176.652 176.000 -0.091 0.000 0.954 150 Q CA 0.315 56.076 55.803 -0.070 0.000 0.901 150 Q CB -0.212 28.514 28.738 -0.021 0.000 0.981 150 Q HN 0.370 nan 8.270 nan 0.000 0.483 151 L N 1.831 122.965 121.223 -0.149 0.000 2.317 151 L HA 0.499 4.834 4.340 -0.008 0.000 0.281 151 L C 0.342 177.090 176.870 -0.203 0.000 1.024 151 L CA -0.586 54.151 54.840 -0.171 0.000 0.810 151 L CB 1.523 43.491 42.059 -0.152 0.000 1.240 151 L HN -0.002 nan 8.230 nan 0.000 0.427 152 K N 1.253 121.518 120.400 -0.225 0.000 2.355 152 K HA 0.131 4.446 4.320 -0.008 0.000 0.270 152 K C -0.343 176.157 176.600 -0.166 0.000 1.003 152 K CA -0.530 55.644 56.287 -0.188 0.000 0.957 152 K CB 0.037 32.418 32.500 -0.200 0.000 0.939 152 K HN 0.581 nan 8.250 nan 0.000 0.482 153 D N 3.346 123.645 120.400 -0.168 0.000 2.458 153 D HA 0.128 4.763 4.640 -0.008 0.000 0.243 153 D C -1.156 175.017 176.300 -0.211 0.000 1.146 153 D CA -1.419 52.453 54.000 -0.213 0.000 0.877 153 D CB 1.085 41.774 40.800 -0.185 0.000 1.176 153 D HN 0.421 nan 8.370 nan 0.000 0.461 154 P HA -0.245 nan 4.420 nan 0.000 0.229 154 P C 0.580 177.816 177.300 -0.106 0.000 1.147 154 P CA 2.111 64.921 63.100 -0.484 0.000 0.949 154 P CB -0.018 31.111 31.700 -0.951 0.000 0.786 155 G N -2.699 106.051 108.800 -0.082 0.000 2.741 155 G HA2 -0.186 3.769 3.960 -0.008 0.000 0.222 155 G HA3 -0.186 3.769 3.960 -0.008 0.000 0.222 155 G C -0.065 174.877 174.900 0.070 0.000 1.364 155 G CA -0.327 44.781 45.100 0.014 0.000 0.866 155 G HN 0.510 nan 8.290 nan 0.000 0.555 156 T N 1.041 115.641 114.554 0.077 0.000 2.946 156 T HA 0.352 4.697 4.350 -0.008 0.000 0.312 156 T C -0.104 174.664 174.700 0.114 0.000 1.066 156 T CA 0.550 62.697 62.100 0.078 0.000 1.138 156 T CB 0.558 69.457 68.868 0.052 0.000 1.014 156 T HN 0.387 nan 8.240 nan 0.000 0.544 157 P HA -0.123 nan 4.420 nan 0.000 0.208 157 P C 1.327 178.637 177.300 0.017 0.000 1.180 157 P CA 1.255 64.335 63.100 -0.033 0.000 0.935 157 P CB 0.015 31.618 31.700 -0.161 0.000 0.785 158 D N -1.076 119.312 120.400 -0.019 0.000 2.204 158 D HA -0.241 4.394 4.640 -0.008 0.000 0.189 158 D C 2.007 178.336 176.300 0.048 0.000 1.006 158 D CA 1.499 55.495 54.000 -0.006 0.000 0.855 158 D CB -0.961 39.841 40.800 0.003 0.000 0.946 158 D HN 0.120 nan 8.370 nan 0.000 0.448 159 Q N -0.244 119.606 119.800 0.082 0.000 2.112 159 Q HA -0.143 4.192 4.340 -0.008 0.000 0.206 159 Q C 2.078 178.177 176.000 0.166 0.000 0.987 159 Q CA 1.254 57.123 55.803 0.111 0.000 0.858 159 Q CB -0.870 27.936 28.738 0.113 0.000 0.905 159 Q HN 0.465 nan 8.270 nan 0.000 0.420 160 F N -0.578 119.400 119.950 0.047 0.000 2.102 160 F HA -0.211 4.312 4.527 -0.005 0.000 0.298 160 F C 1.798 177.643 175.800 0.074 0.000 1.105 160 F CA 1.108 59.155 58.000 0.078 0.000 1.239 160 F CB -0.162 38.905 39.000 0.111 0.000 0.991 160 F HN 0.281 nan 8.300 nan 0.000 0.474 161 L N 0.944 122.163 121.223 -0.007 0.000 2.141 161 L HA -0.120 4.215 4.340 -0.008 0.000 0.209 161 L C 2.279 179.176 176.870 0.046 0.000 1.094 161 L CA 1.602 56.396 54.840 -0.077 0.000 0.763 161 L CB -0.727 41.248 42.059 -0.140 0.000 0.908 161 L HN 0.030 nan 8.230 nan 0.000 0.437 162 R N -0.503 120.026 120.500 0.048 0.000 2.075 162 R HA -0.106 4.229 4.340 -0.008 0.000 0.232 162 R C 1.817 178.154 176.300 0.062 0.000 1.126 162 R CA 1.441 57.582 56.100 0.068 0.000 0.963 162 R CB -0.409 29.927 30.300 0.059 0.000 0.858 162 R HN 0.412 nan 8.270 nan 0.000 0.435 163 D N 0.202 120.624 120.400 0.037 0.000 2.149 163 D HA -0.155 4.480 4.640 -0.008 0.000 0.201 163 D C 1.558 177.864 176.300 0.011 0.000 0.972 163 D CA 0.888 54.903 54.000 0.025 0.000 0.835 163 D CB -0.259 40.563 40.800 0.037 0.000 0.966 163 D HN 0.070 nan 8.370 nan 0.000 0.476 164 F N 1.575 121.406 119.950 -0.197 0.000 2.069 164 F HA -0.143 4.380 4.527 -0.008 0.000 0.298 164 F C 2.174 177.961 175.800 -0.020 0.000 1.113 164 F CA 1.221 59.118 58.000 -0.172 0.000 1.214 164 F CB -0.388 38.444 39.000 -0.280 0.000 0.978 164 F HN -0.139 nan 8.300 nan 0.000 0.474 165 L N 0.435 121.743 121.223 0.141 0.000 2.083 165 L HA -0.220 4.115 4.340 -0.008 0.000 0.209 165 L C 2.690 179.620 176.870 0.099 0.000 1.083 165 L CA 1.826 56.770 54.840 0.172 0.000 0.752 165 L CB -1.153 41.054 42.059 0.246 0.000 0.899 165 L HN 0.221 nan 8.230 nan 0.000 0.433 166 K N 0.157 120.585 120.400 0.046 0.000 2.525 166 K HA 0.176 4.492 4.320 -0.008 0.000 0.192 166 K C 1.441 178.036 176.600 -0.007 0.000 1.029 166 K CA 0.760 57.062 56.287 0.026 0.000 1.029 166 K CB -0.980 31.536 32.500 0.027 0.000 0.814 166 K HN 0.541 nan 8.250 nan 0.000 0.503 167 G N 0.746 109.508 108.800 -0.064 0.000 2.198 167 G HA2 -0.201 3.754 3.960 -0.008 0.000 0.260 167 G HA3 -0.201 3.754 3.960 -0.008 0.000 0.260 167 G C 0.034 174.890 174.900 -0.073 0.000 1.025 167 G CA 0.287 45.336 45.100 -0.086 0.000 0.769 167 G HN 0.452 nan 8.290 nan 0.000 0.507 168 E N -0.018 120.148 120.200 -0.057 0.000 2.341 168 E HA 0.458 4.803 4.350 -0.008 0.000 0.279 168 E C 0.645 177.201 176.600 -0.072 0.000 1.395 168 E CA 0.416 56.785 56.400 -0.052 0.000 1.648 168 E CB 0.272 29.978 29.700 0.010 0.000 1.524 168 E HN 1.173 nan 8.360 nan 0.000 0.462 169 V N -1.836 117.972 119.914 -0.177 0.000 3.202 169 V HA 0.415 4.530 4.120 -0.008 0.000 0.306 169 V C -0.734 175.066 176.094 -0.490 0.000 1.283 169 V CA -1.662 60.507 62.300 -0.219 0.000 1.065 169 V CB 1.527 33.380 31.823 0.049 0.000 1.079 169 V HN 0.217 nan 8.190 nan 0.000 0.448 170 Q N 0.844 120.329 119.800 -0.526 0.000 2.262 170 Q HA 0.404 4.739 4.340 -0.008 0.000 0.298 170 Q C -0.385 175.389 176.000 -0.377 0.000 1.083 170 Q CA 0.705 56.161 55.803 -0.578 0.000 0.962 170 Q CB -0.407 28.254 28.738 -0.129 0.000 1.104 170 Q HN 1.094 nan 8.270 nan 0.000 0.376 171 F N 0.493 120.056 119.950 -0.644 0.000 2.544 171 F HA -0.220 4.301 4.527 -0.009 0.000 0.389 171 F C 1.074 176.789 175.800 -0.142 0.000 0.588 171 F CA 1.320 59.026 58.000 -0.490 0.000 1.461 171 F CB -1.775 36.978 39.000 -0.412 0.000 1.995 171 F HN 1.300 nan 8.300 nan 0.000 0.282 172 G N 0.261 109.044 108.800 -0.029 0.000 2.750 172 G HA2 -0.018 3.937 3.960 -0.008 0.000 0.228 172 G HA3 -0.018 3.937 3.960 -0.008 0.000 0.228 172 G C 0.029 174.986 174.900 0.095 0.000 1.367 172 G CA -0.041 45.074 45.100 0.025 0.000 0.871 172 G HN 1.480 nan 8.290 nan 0.000 0.560 173 S N -0.608 115.093 115.700 0.002 0.000 2.702 173 S HA 0.028 4.493 4.470 -0.008 0.000 0.314 173 S C 1.197 175.649 174.600 -0.247 0.000 1.244 173 S CA 1.294 59.436 58.200 -0.096 0.000 1.058 173 S CB -0.059 63.158 63.200 0.030 0.000 0.783 173 S HN 1.481 nan 8.310 nan 0.000 0.503 174 W N 6.412 127.159 121.300 -0.923 0.000 2.388 174 W HA -0.075 4.580 4.660 -0.008 0.000 0.294 174 W C 1.208 177.359 176.519 -0.612 0.000 1.212 174 W CA 1.192 57.774 57.345 -1.271 0.000 1.271 174 W CB -0.451 28.134 29.460 -1.458 0.000 1.126 174 W HN 0.869 nan 8.180 nan 0.000 0.535 175 F N 1.291 121.252 119.950 0.018 0.000 2.046 175 F HA -0.287 4.235 4.527 -0.008 0.000 0.297 175 F C 2.420 178.114 175.800 -0.176 0.000 1.123 175 F CA 1.807 59.789 58.000 -0.031 0.000 1.199 175 F CB -1.091 37.938 39.000 0.048 0.000 0.972 175 F HN -0.206 nan 8.300 nan 0.000 0.474 176 D N -0.896 119.558 120.400 0.090 0.000 2.106 176 D HA -0.231 4.404 4.640 -0.008 0.000 0.191 176 D C 2.158 178.457 176.300 -0.001 0.000 0.997 176 D CA 1.533 55.552 54.000 0.032 0.000 0.834 176 D CB -0.892 39.937 40.800 0.049 0.000 0.956 176 D HN 0.274 nan 8.370 nan 0.000 0.448 177 H N 0.695 119.720 119.070 -0.075 0.000 2.261 177 H HA -0.159 4.393 4.556 -0.008 0.000 0.290 177 H C 2.456 177.791 175.328 0.012 0.000 1.081 177 H CA 1.651 57.725 56.048 0.043 0.000 1.196 177 H CB -0.736 29.038 29.762 0.021 0.000 1.350 177 H HN 0.172 nan 8.280 nan 0.000 0.498 178 I N 0.574 121.090 120.570 -0.090 0.000 2.264 178 I HA -0.260 3.905 4.170 -0.008 0.000 0.248 178 I C 2.480 178.503 176.117 -0.157 0.000 1.111 178 I CA 1.295 62.493 61.300 -0.171 0.000 1.382 178 I CB -0.149 37.527 38.000 -0.539 0.000 1.060 178 I HN 0.246 nan 8.210 nan 0.000 0.418 179 K N 0.315 120.642 120.400 -0.122 0.000 1.984 179 K HA -0.122 4.193 4.320 -0.008 0.000 0.209 179 K C 2.040 178.572 176.600 -0.112 0.000 1.046 179 K CA 1.462 57.705 56.287 -0.072 0.000 0.934 179 K CB -0.683 31.792 32.500 -0.042 0.000 0.717 179 K HN 0.489 nan 8.250 nan 0.000 0.438 180 G N 0.737 109.463 108.800 -0.123 0.000 2.553 180 G HA2 -0.284 3.671 3.960 -0.008 0.000 0.218 180 G HA3 -0.284 3.671 3.960 -0.008 0.000 0.218 180 G C 1.168 175.900 174.900 -0.281 0.000 1.195 180 G CA 1.205 46.186 45.100 -0.198 0.000 0.779 180 G HN 0.393 nan 8.290 nan 0.000 0.577 181 W N 0.654 121.802 121.300 -0.253 0.000 2.338 181 W HA 0.029 4.685 4.660 -0.008 0.000 0.304 181 W C 2.622 178.962 176.519 -0.298 0.000 1.212 181 W CA 0.669 57.851 57.345 -0.271 0.000 1.264 181 W CB -0.446 28.719 29.460 -0.491 0.000 1.142 181 W HN 0.100 nan 8.180 nan 0.000 0.512 182 L N 0.226 121.372 121.223 -0.129 0.000 2.447 182 L HA -0.220 4.115 4.340 -0.008 0.000 0.225 182 L C 2.130 178.872 176.870 -0.213 0.000 1.148 182 L CA 1.041 55.793 54.840 -0.147 0.000 0.808 182 L CB -0.531 41.429 42.059 -0.166 0.000 0.928 182 L HN 0.000 nan 8.230 nan 0.000 0.448 183 R N -0.718 119.639 120.500 -0.239 0.000 2.341 183 R HA -0.103 4.232 4.340 -0.008 0.000 0.213 183 R C 1.570 177.686 176.300 -0.306 0.000 1.082 183 R CA 0.708 56.659 56.100 -0.248 0.000 1.017 183 R CB -0.064 30.083 30.300 -0.255 0.000 0.860 183 R HN 0.353 nan 8.270 nan 0.000 0.473 184 M N 0.238 119.543 119.600 -0.490 0.000 2.441 184 M HA 0.077 4.552 4.480 -0.008 0.000 0.244 184 M C 0.972 176.871 176.300 -0.667 0.000 1.122 184 M CA 0.291 55.180 55.300 -0.684 0.000 1.041 184 M CB -0.496 31.418 32.600 -1.143 0.000 1.438 184 M HN -0.074 nan 8.290 nan 0.000 0.484 185 K N 0.788 120.945 120.400 -0.405 0.000 2.494 185 K HA 0.375 4.690 4.320 -0.008 0.000 0.273 185 K C 1.342 177.945 176.600 0.005 0.000 0.970 185 K CA 0.805 57.089 56.287 -0.004 0.000 0.963 185 K CB -0.852 31.667 32.500 0.033 0.000 0.913 185 K HN 0.609 nan 8.250 nan 0.000 0.502 186 G N 0.075 108.940 108.800 0.109 0.000 2.420 186 G HA2 -0.220 3.735 3.960 -0.008 0.000 0.221 186 G HA3 -0.220 3.735 3.960 -0.008 0.000 0.221 186 G C 0.513 175.484 174.900 0.118 0.000 1.117 186 G CA 0.427 45.574 45.100 0.079 0.000 0.657 186 G HN 0.782 nan 8.290 nan 0.000 0.512 187 K N 1.397 121.875 120.400 0.130 0.000 2.319 187 K HA 0.299 4.614 4.320 -0.008 0.000 0.265 187 K C 0.972 177.752 176.600 0.300 0.000 1.000 187 K CA 0.584 56.980 56.287 0.183 0.000 0.943 187 K CB 0.741 33.347 32.500 0.177 0.000 0.950 187 K HN 0.513 nan 8.250 nan 0.000 0.485 188 D N -0.110 120.452 120.400 0.271 0.000 2.354 188 D HA -0.119 4.516 4.640 -0.008 0.000 0.209 188 D C 0.625 177.171 176.300 0.411 0.000 1.015 188 D CA 0.378 54.560 54.000 0.303 0.000 0.867 188 D CB -0.060 40.852 40.800 0.188 0.000 0.933 188 D HN 0.456 nan 8.370 nan 0.000 0.520 189 N N 0.347 119.314 118.700 0.445 0.000 2.376 189 N HA 0.090 4.825 4.740 -0.008 0.000 0.249 189 N C -0.988 175.014 175.510 0.819 0.000 1.140 189 N CA -0.609 52.757 53.050 0.525 0.000 0.870 189 N CB -0.398 38.336 38.487 0.413 0.000 1.124 189 N HN 0.240 nan 8.380 nan 0.000 0.505 190 F N 0.493 120.808 119.950 0.608 0.000 2.689 190 F HA 0.452 4.974 4.527 -0.008 0.000 0.332 190 F C -2.055 173.803 175.800 0.097 0.000 1.209 190 F CA -1.182 57.051 58.000 0.388 0.000 1.028 190 F CB 1.255 40.493 39.000 0.397 0.000 1.291 190 F HN -0.076 nan 8.300 nan 0.000 0.500 191 L N 7.703 128.406 121.223 -0.866 0.000 2.341 191 L HA 0.643 4.978 4.340 -0.008 0.000 0.278 191 L C -1.986 174.425 176.870 -0.764 0.000 1.005 191 L CA -0.619 53.709 54.840 -0.853 0.000 0.818 191 L CB 1.410 42.594 42.059 -1.458 0.000 1.259 191 L HN 0.571 nan 8.230 nan 0.000 0.418 192 F N 6.411 126.098 119.950 -0.440 0.000 2.467 192 F HA 0.764 5.286 4.527 -0.008 0.000 0.336 192 F C -1.039 174.727 175.800 -0.057 0.000 1.123 192 F CA -0.538 57.350 58.000 -0.186 0.000 0.964 192 F CB 1.153 40.233 39.000 0.134 0.000 1.136 192 F HN 0.527 nan 8.300 nan 0.000 0.447 193 I N 4.282 124.345 120.570 -0.844 0.000 2.913 193 I HA 0.460 4.625 4.170 -0.008 0.000 0.302 193 I C -1.023 174.715 176.117 -0.632 0.000 1.246 193 I CA -0.455 60.505 61.300 -0.567 0.000 1.010 193 I CB 2.651 40.448 38.000 -0.339 0.000 1.259 193 I HN 0.761 nan 8.210 nan 0.000 0.434 194 T N 1.629 116.023 114.554 -0.267 0.000 2.918 194 T HA 0.281 4.626 4.350 -0.008 0.000 0.286 194 T C 0.696 175.419 174.700 0.037 0.000 1.026 194 T CA -0.336 61.770 62.100 0.009 0.000 1.031 194 T CB 1.306 70.379 68.868 0.341 0.000 1.046 194 T HN 0.639 nan 8.240 nan 0.000 0.479 195 Y N 1.878 122.190 120.300 0.021 0.000 2.081 195 Y HA -0.238 4.307 4.550 -0.008 0.000 0.280 195 Y C 2.276 178.219 175.900 0.070 0.000 1.163 195 Y CA 2.333 60.441 58.100 0.013 0.000 1.135 195 Y CB -0.389 38.143 38.460 0.119 0.000 0.970 195 Y HN 0.821 nan 8.280 nan 0.000 0.498 196 E N 0.532 120.976 120.200 0.406 0.000 2.136 196 E HA -0.263 4.082 4.350 -0.008 0.000 0.202 196 E C 1.995 178.666 176.600 0.118 0.000 1.019 196 E CA 2.076 58.662 56.400 0.310 0.000 0.819 196 E CB -0.289 29.636 29.700 0.375 0.000 0.739 196 E HN 0.669 nan 8.360 nan 0.000 0.458 197 E N 0.090 120.320 120.200 0.049 0.000 2.017 197 E HA -0.168 4.177 4.350 -0.008 0.000 0.193 197 E C 2.187 178.724 176.600 -0.105 0.000 0.997 197 E CA 1.139 57.527 56.400 -0.021 0.000 0.804 197 E CB -0.244 29.430 29.700 -0.043 0.000 0.757 197 E HN 0.202 nan 8.360 nan 0.000 0.448 198 L N 0.961 122.004 121.223 -0.299 0.000 2.043 198 L HA -0.273 4.062 4.340 -0.008 0.000 0.212 198 L C 2.711 179.521 176.870 -0.101 0.000 1.075 198 L CA 1.054 55.614 54.840 -0.466 0.000 0.752 198 L CB -0.597 40.637 42.059 -1.374 0.000 0.891 198 L HN 0.201 nan 8.230 nan 0.000 0.432 199 Q N -0.121 119.678 119.800 -0.002 0.000 2.096 199 Q HA -0.247 4.088 4.340 -0.008 0.000 0.204 199 Q C 2.437 178.516 176.000 0.132 0.000 0.982 199 Q CA 2.392 58.318 55.803 0.206 0.000 0.850 199 Q CB -0.435 28.404 28.738 0.168 0.000 0.901 199 Q HN 0.728 nan 8.270 nan 0.000 0.422 200 Q N 0.970 120.820 119.800 0.083 0.000 1.890 200 Q HA -0.099 4.236 4.340 -0.008 0.000 0.208 200 Q C 0.612 176.648 176.000 0.060 0.000 0.982 200 Q CA 1.785 57.631 55.803 0.072 0.000 0.856 200 Q CB -0.518 28.258 28.738 0.063 0.000 0.915 200 Q HN 0.377 nan 8.270 nan 0.000 0.427 201 D N -0.748 119.674 120.400 0.036 0.000 2.462 201 D HA 0.321 4.956 4.640 -0.008 0.000 0.249 201 D C 0.577 176.888 176.300 0.018 0.000 1.117 201 D CA -0.463 53.556 54.000 0.033 0.000 0.900 201 D CB 0.680 41.495 40.800 0.024 0.000 1.039 201 D HN 0.272 nan 8.370 nan 0.000 0.516 202 L N 3.276 124.531 121.223 0.054 0.000 1.989 202 L HA -0.121 4.214 4.340 -0.008 0.000 0.211 202 L C 2.080 178.967 176.870 0.029 0.000 1.071 202 L CA 1.967 56.840 54.840 0.055 0.000 0.749 202 L CB -0.742 41.425 42.059 0.181 0.000 0.890 202 L HN 0.598 nan 8.230 nan 0.000 0.431 203 Q N -0.792 119.035 119.800 0.045 0.000 2.112 203 Q HA -0.200 4.135 4.340 -0.008 0.000 0.206 203 Q C 1.987 177.998 176.000 0.019 0.000 0.987 203 Q CA 1.865 57.689 55.803 0.035 0.000 0.858 203 Q CB -0.472 28.288 28.738 0.037 0.000 0.905 203 Q HN 0.699 nan 8.270 nan 0.000 0.420 204 G N -0.013 108.795 108.800 0.013 0.000 2.480 204 G HA2 -0.277 3.678 3.960 -0.008 0.000 0.216 204 G HA3 -0.277 3.678 3.960 -0.008 0.000 0.216 204 G C 1.513 176.409 174.900 -0.007 0.000 1.200 204 G CA 1.060 46.165 45.100 0.008 0.000 0.782 204 G HN 0.416 nan 8.290 nan 0.000 0.554 205 S N 0.308 115.988 115.700 -0.033 0.000 2.374 205 S HA -0.172 4.293 4.470 -0.008 0.000 0.227 205 S C 2.497 177.063 174.600 -0.056 0.000 1.037 205 S CA 1.418 59.575 58.200 -0.071 0.000 1.024 205 S CB -0.439 62.672 63.200 -0.148 0.000 0.861 205 S HN 0.221 nan 8.310 nan 0.000 0.456 206 V N 2.128 122.021 119.914 -0.036 0.000 2.287 206 V HA -0.236 3.879 4.120 -0.008 0.000 0.248 206 V C 2.347 178.447 176.094 0.010 0.000 1.053 206 V CA 1.889 64.182 62.300 -0.012 0.000 1.027 206 V CB -0.914 30.918 31.823 0.016 0.000 0.646 206 V HN 0.516 nan 8.190 nan 0.000 0.447 207 E N 0.166 120.375 120.200 0.016 0.000 2.023 207 E HA -0.265 4.080 4.350 -0.008 0.000 0.196 207 E C 2.412 179.034 176.600 0.038 0.000 1.003 207 E CA 1.475 57.892 56.400 0.028 0.000 0.809 207 E CB -0.301 29.415 29.700 0.026 0.000 0.755 207 E HN 0.441 nan 8.360 nan 0.000 0.449 208 R N 0.851 121.370 120.500 0.031 0.000 2.115 208 R HA -0.199 4.136 4.340 -0.008 0.000 0.239 208 R C 2.381 178.730 176.300 0.081 0.000 1.133 208 R CA 1.877 58.005 56.100 0.047 0.000 0.935 208 R CB -0.397 29.913 30.300 0.016 0.000 0.853 208 R HN 0.188 nan 8.270 nan 0.000 0.433 209 I N -0.114 120.481 120.570 0.042 0.000 2.567 209 I HA -0.323 3.842 4.170 -0.008 0.000 0.257 209 I C 2.395 178.594 176.117 0.138 0.000 1.184 209 I CA 0.555 61.901 61.300 0.078 0.000 1.451 209 I CB -0.296 37.700 38.000 -0.006 0.000 1.089 209 I HN 0.395 nan 8.210 nan 0.000 0.441 210 C N 0.955 120.306 119.300 0.085 0.000 2.489 210 C HA -0.027 4.428 4.460 -0.008 0.000 0.279 210 C C 3.091 178.126 174.990 0.075 0.000 1.266 210 C CA 1.146 60.206 59.018 0.071 0.000 1.707 210 C CB -1.460 26.307 27.740 0.045 0.000 2.059 210 C HN 0.638 nan 8.230 nan 0.000 0.481 211 G N -0.037 108.811 108.800 0.081 0.000 2.513 211 G HA2 -0.342 3.613 3.960 -0.008 0.000 0.219 211 G HA3 -0.342 3.613 3.960 -0.008 0.000 0.219 211 G C 1.446 176.398 174.900 0.087 0.000 1.160 211 G CA 1.208 46.353 45.100 0.074 0.000 0.767 211 G HN 0.490 nan 8.290 nan 0.000 0.571 212 F N 0.995 120.959 119.950 0.023 0.000 2.154 212 F HA 0.020 4.542 4.527 -0.008 0.000 0.301 212 F C 2.073 177.897 175.800 0.039 0.000 1.087 212 F CA 1.186 59.208 58.000 0.035 0.000 1.274 212 F CB -0.085 38.930 39.000 0.024 0.000 1.009 212 F HN 0.060 nan 8.300 nan 0.000 0.485 213 L N 0.010 121.158 121.223 -0.124 0.000 2.611 213 L HA 0.256 4.591 4.340 -0.008 0.000 0.229 213 L C 1.382 178.172 176.870 -0.133 0.000 1.137 213 L CA 0.416 55.141 54.840 -0.192 0.000 0.901 213 L CB -0.838 41.219 42.059 -0.003 0.000 1.098 213 L HN 0.343 nan 8.230 nan 0.000 0.456 214 G N 1.637 110.375 108.800 -0.103 0.000 2.323 214 G HA2 -0.322 3.634 3.960 -0.008 0.000 0.292 214 G HA3 -0.322 3.634 3.960 -0.008 0.000 0.292 214 G C 0.147 175.026 174.900 -0.034 0.000 1.040 214 G CA 0.106 45.169 45.100 -0.062 0.000 0.942 214 G HN 0.496 nan 8.290 nan 0.000 0.506 215 R N 0.104 120.595 120.500 -0.015 0.000 2.721 215 R HA 0.341 4.676 4.340 -0.008 0.000 0.272 215 R C -2.784 173.522 176.300 0.009 0.000 1.721 215 R CA -1.524 54.573 56.100 -0.004 0.000 1.325 215 R CB 2.018 32.317 30.300 -0.002 0.000 1.271 215 R HN 0.182 nan 8.270 nan 0.000 0.556 216 P HA 0.359 nan 4.420 nan 0.000 0.276 216 P C -0.783 176.526 177.300 0.015 0.000 1.261 216 P CA -0.453 62.655 63.100 0.014 0.000 0.800 216 P CB 0.901 32.607 31.700 0.011 0.000 1.066 217 L N -0.642 120.592 121.223 0.018 0.000 2.465 217 L HA 0.689 5.024 4.340 -0.008 0.000 0.257 217 L C 0.387 177.268 176.870 0.019 0.000 0.988 217 L CA -1.028 53.824 54.840 0.019 0.000 0.827 217 L CB 2.016 44.091 42.059 0.026 0.000 1.397 217 L HN 0.379 nan 8.230 nan 0.000 0.410 218 G N -0.620 108.191 108.800 0.018 0.000 2.437 218 G HA2 0.474 4.429 3.960 -0.008 0.000 0.319 218 G HA3 0.474 4.429 3.960 -0.008 0.000 0.319 218 G C 0.684 175.596 174.900 0.021 0.000 1.158 218 G CA 0.258 45.368 45.100 0.018 0.000 0.899 218 G HN 0.783 nan 8.290 nan 0.000 0.502 219 K N 0.457 120.869 120.400 0.020 0.000 2.081 219 K HA -0.273 4.042 4.320 -0.008 0.000 0.222 219 K C 2.010 178.625 176.600 0.025 0.000 1.055 219 K CA 2.580 58.880 56.287 0.021 0.000 0.954 219 K CB -1.297 31.214 32.500 0.018 0.000 0.732 219 K HN 0.663 nan 8.250 nan 0.000 0.458 220 E N -0.346 119.868 120.200 0.023 0.000 2.026 220 E HA -0.205 4.140 4.350 -0.008 0.000 0.206 220 E C 2.473 179.094 176.600 0.036 0.000 1.028 220 E CA 1.586 58.002 56.400 0.027 0.000 0.845 220 E CB -0.922 28.791 29.700 0.023 0.000 0.772 220 E HN 0.680 nan 8.360 nan 0.000 0.462 221 A N 1.398 124.238 122.820 0.033 0.000 1.849 221 A HA -0.221 4.095 4.320 -0.008 0.000 0.217 221 A C 2.363 179.976 177.584 0.048 0.000 1.202 221 A CA 1.939 54.000 52.037 0.039 0.000 0.629 221 A CB -1.040 17.978 19.000 0.030 0.000 0.834 221 A HN 0.247 nan 8.150 nan 0.000 0.447 222 L N 0.059 121.307 121.223 0.041 0.000 1.978 222 L HA -0.153 4.182 4.340 -0.008 0.000 0.218 222 L C 2.530 179.431 176.870 0.052 0.000 1.075 222 L CA 2.732 57.599 54.840 0.044 0.000 0.767 222 L CB -1.184 40.896 42.059 0.035 0.000 0.890 222 L HN 0.375 nan 8.230 nan 0.000 0.434 223 G N -1.953 106.874 108.800 0.044 0.000 2.507 223 G HA2 -0.377 3.578 3.960 -0.008 0.000 0.221 223 G HA3 -0.377 3.578 3.960 -0.008 0.000 0.221 223 G C 1.721 176.653 174.900 0.052 0.000 1.119 223 G CA 1.224 46.349 45.100 0.041 0.000 0.751 223 G HN 0.546 nan 8.290 nan 0.000 0.574 224 S N -0.408 115.337 115.700 0.076 0.000 2.345 224 S HA -0.091 4.374 4.470 -0.008 0.000 0.219 224 S C 2.519 177.227 174.600 0.180 0.000 1.031 224 S CA 1.524 59.805 58.200 0.135 0.000 0.984 224 S CB -0.407 62.884 63.200 0.151 0.000 0.874 224 S HN 0.138 nan 8.310 nan 0.000 0.451 225 V N 1.937 121.932 119.914 0.135 0.000 2.282 225 V HA -0.171 3.944 4.120 -0.008 0.000 0.249 225 V C 2.565 178.740 176.094 0.135 0.000 1.057 225 V CA 1.980 64.360 62.300 0.133 0.000 1.032 225 V CB -0.971 30.906 31.823 0.090 0.000 0.645 225 V HN 0.440 nan 8.190 nan 0.000 0.447 226 V N 0.254 120.229 119.914 0.101 0.000 2.219 226 V HA -0.340 3.775 4.120 -0.008 0.000 0.248 226 V C 2.751 178.893 176.094 0.081 0.000 1.053 226 V CA 2.460 64.818 62.300 0.096 0.000 1.009 226 V CB -1.318 30.545 31.823 0.067 0.000 0.636 226 V HN 0.582 nan 8.190 nan 0.000 0.445 227 A N -1.113 121.723 122.820 0.027 0.000 1.892 227 A HA -0.294 4.021 4.320 -0.008 0.000 0.218 227 A C 2.092 179.615 177.584 -0.102 0.000 1.188 227 A CA 2.134 54.135 52.037 -0.061 0.000 0.631 227 A CB -0.915 18.003 19.000 -0.137 0.000 0.822 227 A HN 0.715 nan 8.150 nan 0.000 0.447 228 H N -0.515 118.571 119.070 0.027 0.000 2.521 228 H HA 0.048 4.599 4.556 -0.008 0.000 0.286 228 H C 1.799 177.142 175.328 0.024 0.000 1.034 228 H CA 1.285 57.341 56.048 0.013 0.000 1.278 228 H CB 0.108 29.875 29.762 0.010 0.000 1.386 228 H HN 0.475 nan 8.280 nan 0.000 0.567 229 S N -0.143 115.653 115.700 0.160 0.000 2.524 229 S HA 0.004 4.470 4.470 -0.008 0.000 0.216 229 S C 0.877 175.534 174.600 0.095 0.000 0.987 229 S CA -0.054 58.259 58.200 0.189 0.000 0.909 229 S CB 0.340 63.728 63.200 0.314 0.000 0.781 229 S HN 0.271 nan 8.310 nan 0.000 0.521 230 T N 2.787 117.366 114.554 0.042 0.000 2.937 230 T HA 0.026 4.371 4.350 -0.008 0.000 0.316 230 T C 0.826 175.464 174.700 -0.104 0.000 1.079 230 T CA -0.082 61.997 62.100 -0.035 0.000 1.131 230 T CB 0.128 68.989 68.868 -0.012 0.000 1.000 230 T HN 0.171 nan 8.240 nan 0.000 0.549 231 F N 3.027 122.791 119.950 -0.310 0.000 2.015 231 F HA -0.265 4.257 4.527 -0.009 0.000 0.297 231 F C 2.659 178.378 175.800 -0.134 0.000 1.141 231 F CA 2.445 60.282 58.000 -0.271 0.000 1.192 231 F CB -1.236 37.616 39.000 -0.246 0.000 0.957 231 F HN 0.708 nan 8.300 nan 0.000 0.491 232 S N 1.122 116.672 115.700 -0.250 0.000 2.380 232 S HA -0.344 4.121 4.470 -0.008 0.000 0.229 232 S C 2.315 176.762 174.600 -0.256 0.000 1.050 232 S CA 1.811 59.831 58.200 -0.301 0.000 1.100 232 S CB -1.774 61.361 63.200 -0.107 0.000 0.984 232 S HN 0.647 nan 8.310 nan 0.000 0.434 233 A N 2.587 125.312 122.820 -0.158 0.000 1.869 233 A HA -0.161 4.154 4.320 -0.008 0.000 0.218 233 A C 2.469 179.987 177.584 -0.110 0.000 1.203 233 A CA 2.307 54.278 52.037 -0.110 0.000 0.638 233 A CB -1.025 17.928 19.000 -0.078 0.000 0.831 233 A HN 0.607 nan 8.150 nan 0.000 0.450 234 M N -1.217 118.307 119.600 -0.127 0.000 2.108 234 M HA -0.169 4.306 4.480 -0.008 0.000 0.261 234 M C 2.243 178.458 176.300 -0.142 0.000 1.066 234 M CA 2.089 57.328 55.300 -0.101 0.000 1.107 234 M CB -0.385 32.175 32.600 -0.065 0.000 1.356 234 M HN 0.468 nan 8.290 nan 0.000 0.406 235 K N 0.485 120.703 120.400 -0.303 0.000 2.442 235 K HA -0.047 4.269 4.320 -0.008 0.000 0.198 235 K C 1.513 178.017 176.600 -0.160 0.000 1.042 235 K CA 1.005 57.120 56.287 -0.287 0.000 0.958 235 K CB 0.076 32.225 32.500 -0.584 0.000 0.766 235 K HN 0.304 nan 8.250 nan 0.000 0.474 236 A N 0.228 122.963 122.820 -0.142 0.000 2.220 236 A HA 0.062 4.377 4.320 -0.008 0.000 0.211 236 A C 0.335 177.886 177.584 -0.056 0.000 1.176 236 A CA -0.018 51.967 52.037 -0.087 0.000 0.834 236 A CB -0.041 18.910 19.000 -0.082 0.000 0.868 236 A HN 0.270 nan 8.150 nan 0.000 0.488 237 N N -0.017 118.650 118.700 -0.056 0.000 2.589 237 N HA 0.263 4.998 4.740 -0.008 0.000 0.232 237 N C 0.927 176.399 175.510 -0.062 0.000 1.015 237 N CA 0.230 53.248 53.050 -0.054 0.000 0.931 237 N CB 0.517 38.970 38.487 -0.056 0.000 1.150 237 N HN 0.077 nan 8.380 nan 0.000 0.512 238 T N 2.726 117.249 114.554 -0.053 0.000 2.668 238 T HA -0.259 4.086 4.350 -0.008 0.000 0.265 238 T C 1.785 176.433 174.700 -0.086 0.000 1.041 238 T CA 1.422 63.495 62.100 -0.046 0.000 1.160 238 T CB -0.143 68.698 68.868 -0.046 0.000 0.857 238 T HN 0.522 nan 8.240 nan 0.000 0.455 239 M N 1.063 120.571 119.600 -0.154 0.000 2.358 239 M HA 0.024 4.499 4.480 -0.008 0.000 0.264 239 M C 2.199 178.285 176.300 -0.357 0.000 1.064 239 M CA 1.163 56.294 55.300 -0.283 0.000 1.093 239 M CB -1.016 31.400 32.600 -0.306 0.000 1.401 239 M HN 0.191 nan 8.290 nan 0.000 0.440 240 S N 0.140 115.703 115.700 -0.229 0.000 2.502 240 S HA 0.070 4.536 4.470 -0.008 0.000 0.215 240 S C 1.124 175.687 174.600 -0.063 0.000 1.009 240 S CA 0.021 58.096 58.200 -0.208 0.000 0.908 240 S CB -0.278 62.849 63.200 -0.123 0.000 0.801 240 S HN 0.655 nan 8.310 nan 0.000 0.505 241 N N 0.407 119.134 118.700 0.044 0.000 2.313 241 N HA 0.014 4.749 4.740 -0.008 0.000 0.207 241 N C -0.462 175.318 175.510 0.450 0.000 1.141 241 N CA -0.131 53.074 53.050 0.257 0.000 0.830 241 N CB -0.340 38.238 38.487 0.151 0.000 1.008 241 N HN 0.309 nan 8.380 nan 0.000 0.481 242 Y N -0.223 120.189 120.300 0.186 0.000 4.819 242 Y HA -0.317 4.228 4.550 -0.008 0.000 0.230 242 Y C 1.963 178.060 175.900 0.328 0.000 1.009 242 Y CA 1.185 59.451 58.100 0.277 0.000 1.971 242 Y CB -2.605 35.838 38.460 -0.028 0.000 1.587 242 Y HN 0.415 nan 8.280 nan 0.000 0.587 243 T N -2.569 112.208 114.554 0.372 0.000 2.977 243 T HA -0.120 4.225 4.350 -0.008 0.000 0.271 243 T C 1.417 176.148 174.700 0.052 0.000 1.105 243 T CA 1.355 63.594 62.100 0.231 0.000 1.116 243 T CB -0.258 68.644 68.868 0.057 0.000 0.878 243 T HN 0.564 nan 8.240 nan 0.000 0.509 244 L N 0.161 121.515 121.223 0.218 0.000 2.599 244 L HA 0.321 4.656 4.340 -0.008 0.000 0.230 244 L C 0.820 177.851 176.870 0.268 0.000 1.141 244 L CA -0.093 54.876 54.840 0.214 0.000 0.877 244 L CB -0.467 41.746 42.059 0.256 0.000 1.009 244 L HN 0.275 nan 8.230 nan 0.000 0.447 245 L N 0.429 121.806 121.223 0.258 0.000 2.464 245 L HA 0.169 4.504 4.340 -0.008 0.000 0.264 245 L C -2.055 174.931 176.870 0.193 0.000 1.199 245 L CA -1.763 53.114 54.840 0.062 0.000 0.818 245 L CB -0.150 41.876 42.059 -0.054 0.000 1.102 245 L HN -0.200 nan 8.230 nan 0.000 0.473 246 P HA 0.171 nan 4.420 nan 0.000 0.281 246 P C -2.160 175.189 177.300 0.082 0.000 1.252 246 P CA -1.411 61.740 63.100 0.085 0.000 0.778 246 P CB 0.553 32.268 31.700 0.025 0.000 0.895 247 P HA -0.208 nan 4.420 nan 0.000 0.219 247 P C 0.816 178.099 177.300 -0.029 0.000 1.144 247 P CA 1.529 64.653 63.100 0.040 0.000 0.806 247 P CB -0.312 31.439 31.700 0.085 0.000 0.771 248 S N -2.364 113.326 115.700 -0.016 0.000 2.906 248 S HA 0.101 4.566 4.470 -0.008 0.000 0.234 248 S C 1.002 175.567 174.600 -0.059 0.000 0.973 248 S CA 0.161 58.339 58.200 -0.037 0.000 1.036 248 S CB -0.746 62.440 63.200 -0.024 0.000 0.798 248 S HN 0.018 nan 8.310 nan 0.000 0.498 249 L N -1.094 120.084 121.223 -0.074 0.000 4.379 249 L HA 0.579 4.914 4.340 -0.008 0.000 0.437 249 L C -0.970 175.838 176.870 -0.102 0.000 0.984 249 L CA 0.332 55.120 54.840 -0.088 0.000 1.693 249 L CB 0.873 42.880 42.059 -0.087 0.000 1.966 249 L HN 0.453 nan 8.230 nan 0.000 0.629 250 L N 0.027 121.168 121.223 -0.138 0.000 2.592 250 L HA 0.482 4.817 4.340 -0.008 0.000 0.258 250 L C -1.759 174.899 176.870 -0.353 0.000 0.926 250 L CA -0.300 54.413 54.840 -0.211 0.000 0.885 250 L CB 1.748 43.708 42.059 -0.166 0.000 1.380 250 L HN 0.031 nan 8.230 nan 0.000 0.415 251 D N 2.084 122.307 120.400 -0.294 0.000 2.485 251 D HA 0.265 4.900 4.640 -0.008 0.000 0.221 251 D C 0.912 177.089 176.300 -0.205 0.000 1.112 251 D CA -0.018 53.846 54.000 -0.225 0.000 0.911 251 D CB 0.484 41.205 40.800 -0.132 0.000 1.019 251 D HN 0.521 nan 8.370 nan 0.000 0.516 252 H N 2.892 121.980 119.070 0.031 0.000 2.387 252 H HA -0.171 4.380 4.556 -0.009 0.000 0.299 252 H C 2.225 177.567 175.328 0.023 0.000 1.099 252 H CA 1.894 57.967 56.048 0.042 0.000 1.315 252 H CB -0.135 29.655 29.762 0.048 0.000 1.380 252 H HN 0.492 nan 8.280 nan 0.000 0.513 253 R N 1.442 122.012 120.500 0.117 0.000 2.127 253 R HA -0.133 4.202 4.340 -0.008 0.000 0.238 253 R C 2.517 178.833 176.300 0.026 0.000 1.134 253 R CA 2.094 58.230 56.100 0.061 0.000 0.975 253 R CB -1.529 28.794 30.300 0.038 0.000 0.865 253 R HN 0.598 nan 8.270 nan 0.000 0.447 254 R N -0.446 120.054 120.500 0.000 0.000 2.009 254 R HA 0.508 4.843 4.340 -0.008 0.000 0.213 254 R C 1.977 178.269 176.300 -0.014 0.000 1.297 254 R CA 1.243 57.330 56.100 -0.021 0.000 1.008 254 R CB -1.204 29.065 30.300 -0.052 0.000 0.852 254 R HN 0.832 nan 8.270 nan 0.000 0.475 255 G N -2.035 106.751 108.800 -0.022 0.000 3.209 255 G HA2 0.631 4.586 3.960 -0.008 0.000 0.236 255 G HA3 0.631 4.586 3.960 -0.008 0.000 0.236 255 G C -0.967 173.956 174.900 0.039 0.000 1.329 255 G CA 0.012 45.108 45.100 -0.006 0.000 1.015 255 G HN 1.221 nan 8.290 nan 0.000 0.571 256 A N -1.492 121.362 122.820 0.057 0.000 2.435 256 A HA 0.651 4.966 4.320 -0.008 0.000 0.304 256 A C 0.005 177.675 177.584 0.143 0.000 1.064 256 A CA -0.639 51.477 52.037 0.131 0.000 0.727 256 A CB 1.459 20.541 19.000 0.136 0.000 1.284 256 A HN 0.752 nan 8.150 nan 0.000 0.415 257 F N 1.233 121.235 119.950 0.086 0.000 2.234 257 F HA 0.126 4.648 4.527 -0.008 0.000 0.299 257 F C 0.601 176.410 175.800 0.014 0.000 1.087 257 F CA 1.383 59.379 58.000 -0.007 0.000 1.340 257 F CB 0.203 39.113 39.000 -0.150 0.000 1.031 257 F HN 0.390 nan 8.300 nan 0.000 0.500 258 L N 1.320 122.731 121.223 0.314 0.000 2.494 258 L HA 0.244 4.579 4.340 -0.008 0.000 0.251 258 L C 1.246 178.339 176.870 0.372 0.000 1.119 258 L CA -0.292 54.776 54.840 0.380 0.000 1.026 258 L CB 0.504 42.792 42.059 0.382 0.000 1.370 258 L HN 0.064 nan 8.230 nan 0.000 0.426 259 R N 1.579 122.179 120.500 0.165 0.000 2.187 259 R HA -0.127 4.208 4.340 -0.008 0.000 0.215 259 R C 1.554 177.914 176.300 0.101 0.000 1.106 259 R CA 1.977 58.126 56.100 0.081 0.000 0.869 259 R CB 0.266 30.545 30.300 -0.034 0.000 0.789 259 R HN 0.427 nan 8.270 nan 0.000 0.447 260 K N -2.542 117.794 120.400 -0.107 0.000 2.344 260 K HA 0.184 4.499 4.320 -0.008 0.000 0.200 260 K C 0.530 176.618 176.600 -0.855 0.000 1.132 260 K CA 0.623 56.764 56.287 -0.244 0.000 0.935 260 K CB 1.029 33.435 32.500 -0.156 0.000 1.089 260 K HN 0.575 nan 8.250 nan 0.000 0.496 261 G N 2.650 110.950 108.800 -0.834 0.000 2.225 261 G HA2 -0.209 3.746 3.960 -0.008 0.000 0.264 261 G HA3 -0.209 3.746 3.960 -0.008 0.000 0.264 261 G C -0.045 174.576 174.900 -0.466 0.000 1.060 261 G CA 0.423 44.929 45.100 -0.991 0.000 0.833 261 G HN 0.251 nan 8.290 nan 0.000 0.498 262 V N -3.985 115.800 119.914 -0.216 0.000 3.126 262 V HA 0.837 4.952 4.120 -0.008 0.000 0.314 262 V C 0.814 176.955 176.094 0.078 0.000 1.138 262 V CA -1.182 61.092 62.300 -0.043 0.000 1.034 262 V CB 1.733 33.511 31.823 -0.075 0.000 1.075 262 V HN 0.689 nan 8.190 nan 0.000 0.442 263 C N 2.281 121.668 119.300 0.144 0.000 2.415 263 C HA 0.700 5.155 4.460 -0.008 0.000 0.369 263 C C 1.446 176.491 174.990 0.091 0.000 1.279 263 C CA 1.337 60.461 59.018 0.177 0.000 1.886 263 C CB -0.772 27.098 27.740 0.216 0.000 2.468 263 C HN 2.293 nan 8.230 nan 0.000 0.553 264 G N 5.273 114.139 108.800 0.110 0.000 2.198 264 G HA2 -0.234 3.721 3.960 -0.008 0.000 0.257 264 G HA3 -0.234 3.721 3.960 -0.008 0.000 0.257 264 G C 0.364 175.214 174.900 -0.084 0.000 1.042 264 G CA 0.716 45.892 45.100 0.127 0.000 0.791 264 G HN 0.901 nan 8.290 nan 0.000 0.502 265 D N -0.281 120.084 120.400 -0.058 0.000 2.371 265 D HA -0.021 4.614 4.640 -0.008 0.000 0.221 265 D C 2.186 178.430 176.300 -0.094 0.000 0.986 265 D CA 1.173 55.123 54.000 -0.083 0.000 0.899 265 D CB -0.222 40.528 40.800 -0.082 0.000 0.902 265 D HN 0.707 nan 8.370 nan 0.000 0.530 266 W N 1.055 122.225 121.300 -0.218 0.000 2.363 266 W HA -0.102 4.553 4.660 -0.009 0.000 0.296 266 W C 1.034 177.488 176.519 -0.110 0.000 1.212 266 W CA 0.412 57.601 57.345 -0.260 0.000 1.260 266 W CB -0.757 28.334 29.460 -0.614 0.000 1.131 266 W HN -0.051 nan 8.180 nan 0.000 0.530 267 K N 0.733 120.378 120.400 -1.258 0.000 2.442 267 K HA -0.120 4.195 4.320 -0.008 0.000 0.198 267 K C 1.031 177.385 176.600 -0.410 0.000 1.044 267 K CA 1.050 56.665 56.287 -1.120 0.000 0.948 267 K CB -0.234 31.651 32.500 -1.025 0.000 0.762 267 K HN 0.149 nan 8.250 nan 0.000 0.472 268 N N -0.294 118.321 118.700 -0.141 0.000 2.230 268 N HA 0.032 4.767 4.740 -0.008 0.000 0.202 268 N C 0.397 175.883 175.510 -0.039 0.000 1.119 268 N CA 0.418 53.444 53.050 -0.039 0.000 0.851 268 N CB 0.570 39.059 38.487 0.004 0.000 0.990 268 N HN 0.305 nan 8.380 nan 0.000 0.497 269 H N -1.166 117.886 119.070 -0.028 0.000 2.176 269 H HA 0.289 4.840 4.556 -0.008 0.000 0.228 269 H C -0.232 175.118 175.328 0.038 0.000 0.879 269 H CA -0.293 55.752 56.048 -0.005 0.000 1.027 269 H CB -0.082 29.679 29.762 -0.003 0.000 1.356 269 H HN -0.071 nan 8.280 nan 0.000 0.425 270 F N 2.929 122.900 119.950 0.034 0.000 2.572 270 F HA 0.154 4.676 4.527 -0.007 0.000 0.370 270 F C 1.372 177.168 175.800 -0.006 0.000 1.103 270 F CA -0.202 57.818 58.000 0.034 0.000 1.286 270 F CB 0.298 39.412 39.000 0.190 0.000 1.105 270 F HN 0.061 nan 8.300 nan 0.000 0.583 271 T N -0.287 114.345 114.554 0.130 0.000 2.874 271 T HA 0.325 4.670 4.350 -0.008 0.000 0.281 271 T C 1.177 175.962 174.700 0.142 0.000 0.994 271 T CA -0.923 61.224 62.100 0.078 0.000 1.015 271 T CB 1.241 70.125 68.868 0.026 0.000 1.028 271 T HN 0.296 nan 8.240 nan 0.000 0.523 272 V N 2.034 122.008 119.914 0.100 0.000 2.282 272 V HA -0.214 3.901 4.120 -0.008 0.000 0.249 272 V C 3.145 179.326 176.094 0.145 0.000 1.057 272 V CA 2.546 64.920 62.300 0.123 0.000 1.032 272 V CB -1.760 30.110 31.823 0.078 0.000 0.645 272 V HN 1.108 nan 8.190 nan 0.000 0.447 273 A N -0.543 122.339 122.820 0.104 0.000 1.896 273 A HA -0.389 3.926 4.320 -0.008 0.000 0.220 273 A C 2.161 179.826 177.584 0.135 0.000 1.206 273 A CA 2.651 54.746 52.037 0.097 0.000 0.647 273 A CB -0.657 18.380 19.000 0.061 0.000 0.828 273 A HN 0.688 nan 8.150 nan 0.000 0.455 274 Q N -1.084 118.801 119.800 0.141 0.000 2.050 274 Q HA -0.132 4.203 4.340 -0.008 0.000 0.202 274 Q C 2.464 178.698 176.000 0.390 0.000 0.980 274 Q CA 1.611 57.517 55.803 0.171 0.000 0.840 274 Q CB -0.361 28.375 28.738 -0.003 0.000 0.898 274 Q HN 0.672 nan 8.270 nan 0.000 0.424 275 S N 0.432 116.424 115.700 0.486 0.000 2.419 275 S HA -0.210 4.255 4.470 -0.008 0.000 0.235 275 S C 1.625 176.431 174.600 0.343 0.000 1.019 275 S CA 1.373 59.876 58.200 0.504 0.000 0.982 275 S CB -0.031 63.456 63.200 0.477 0.000 0.789 275 S HN 0.343 nan 8.310 nan 0.000 0.490 276 E N 0.765 121.122 120.200 0.262 0.000 2.042 276 E HA 0.076 4.421 4.350 -0.008 0.000 0.189 276 E C 2.554 179.270 176.600 0.193 0.000 0.974 276 E CA 0.786 57.303 56.400 0.194 0.000 0.806 276 E CB -0.432 29.352 29.700 0.139 0.000 0.769 276 E HN 0.577 nan 8.360 nan 0.000 0.451 277 A N 1.379 124.314 122.820 0.192 0.000 1.986 277 A HA -0.219 4.096 4.320 -0.008 0.000 0.220 277 A C 1.972 179.678 177.584 0.204 0.000 1.171 277 A CA 1.253 53.388 52.037 0.163 0.000 0.640 277 A CB -0.807 18.281 19.000 0.146 0.000 0.811 277 A HN 0.306 nan 8.150 nan 0.000 0.451 278 F N 1.124 121.169 119.950 0.158 0.000 2.051 278 F HA -0.197 4.326 4.527 -0.008 0.000 0.296 278 F C 1.913 177.802 175.800 0.149 0.000 1.122 278 F CA 2.171 60.278 58.000 0.179 0.000 1.201 278 F CB -0.194 38.935 39.000 0.216 0.000 0.978 278 F HN 0.235 nan 8.300 nan 0.000 0.472 279 D N 0.183 120.718 120.400 0.225 0.000 2.172 279 D HA -0.202 4.433 4.640 -0.008 0.000 0.196 279 D C 2.342 178.688 176.300 0.077 0.000 0.999 279 D CA 1.224 55.306 54.000 0.137 0.000 0.856 279 D CB -0.396 40.494 40.800 0.149 0.000 0.934 279 D HN 0.365 nan 8.370 nan 0.000 0.453 280 R N 0.526 121.059 120.500 0.054 0.000 2.082 280 R HA -0.058 4.277 4.340 -0.008 0.000 0.228 280 R C 2.401 178.662 176.300 -0.064 0.000 1.140 280 R CA 1.320 57.426 56.100 0.011 0.000 0.920 280 R CB -0.624 29.691 30.300 0.025 0.000 0.828 280 R HN 0.145 nan 8.270 nan 0.000 0.430 281 A N 0.691 123.452 122.820 -0.097 0.000 1.903 281 A HA -0.277 4.038 4.320 -0.008 0.000 0.219 281 A C 2.096 179.454 177.584 -0.377 0.000 1.191 281 A CA 1.815 53.730 52.037 -0.203 0.000 0.638 281 A CB -1.040 17.874 19.000 -0.142 0.000 0.823 281 A HN 0.567 nan 8.150 nan 0.000 0.451 282 Y N -0.082 119.920 120.300 -0.496 0.000 2.165 282 Y HA -0.235 4.310 4.550 -0.008 0.000 0.286 282 Y C 2.604 178.345 175.900 -0.266 0.000 1.155 282 Y CA 2.272 60.103 58.100 -0.447 0.000 1.164 282 Y CB -0.227 38.019 38.460 -0.356 0.000 0.978 282 Y HN 0.284 nan 8.280 nan 0.000 0.513 283 R N 0.391 120.831 120.500 -0.101 0.000 2.081 283 R HA -0.124 4.211 4.340 -0.008 0.000 0.235 283 R C 2.183 178.362 176.300 -0.202 0.000 1.131 283 R CA 1.910 57.944 56.100 -0.109 0.000 0.960 283 R CB -0.374 29.924 30.300 -0.005 0.000 0.856 283 R HN 0.255 nan 8.270 nan 0.000 0.436 284 K N 0.411 120.680 120.400 -0.218 0.000 2.591 284 K HA 0.001 4.316 4.320 -0.008 0.000 0.197 284 K C 1.259 177.676 176.600 -0.306 0.000 1.026 284 K CA 0.729 56.888 56.287 -0.214 0.000 1.127 284 K CB 0.138 32.537 32.500 -0.168 0.000 0.871 284 K HN 0.217 nan 8.250 nan 0.000 0.507 285 Q N -1.665 117.868 119.800 -0.445 0.000 2.360 285 Q HA 0.263 4.598 4.340 -0.008 0.000 0.261 285 Q C 0.631 176.405 176.000 -0.376 0.000 0.802 285 Q CA 0.148 55.632 55.803 -0.533 0.000 0.983 285 Q CB 0.798 28.838 28.738 -1.164 0.000 1.211 285 Q HN 0.501 nan 8.270 nan 0.000 0.523 286 M N 1.121 120.469 119.600 -0.420 0.000 2.738 286 M HA 0.225 4.700 4.480 -0.008 0.000 0.295 286 M C 1.577 177.777 176.300 -0.166 0.000 1.266 286 M CA -0.020 55.127 55.300 -0.255 0.000 0.985 286 M CB -0.898 31.449 32.600 -0.422 0.000 1.365 286 M HN 0.172 nan 8.290 nan 0.000 0.492 287 R N 1.485 121.887 120.500 -0.162 0.000 2.407 287 R HA -0.201 4.134 4.340 -0.008 0.000 0.206 287 R C 1.643 177.895 176.300 -0.080 0.000 1.053 287 R CA 2.441 58.474 56.100 -0.112 0.000 0.762 287 R CB -2.144 28.096 30.300 -0.101 0.000 0.894 287 R HN 0.635 nan 8.270 nan 0.000 0.388 288 G N -0.642 108.114 108.800 -0.073 0.000 4.098 288 G HA2 0.487 4.442 3.960 -0.008 0.000 0.300 288 G HA3 0.487 4.442 3.960 -0.008 0.000 0.300 288 G C 0.211 175.064 174.900 -0.077 0.000 1.187 288 G CA -0.361 44.699 45.100 -0.067 0.000 0.964 288 G HN 0.417 nan 8.290 nan 0.000 0.559 289 M N 1.747 121.305 119.600 -0.070 0.000 2.228 289 M HA 0.284 4.759 4.480 -0.008 0.000 0.326 289 M C -1.802 174.381 176.300 -0.195 0.000 1.122 289 M CA -2.100 53.142 55.300 -0.096 0.000 1.161 289 M CB 0.351 32.971 32.600 0.034 0.000 1.437 289 M HN 0.046 nan 8.290 nan 0.000 0.465 290 P HA 0.119 nan 4.420 nan 0.000 0.274 290 P C -0.605 176.375 177.300 -0.532 0.000 1.237 290 P CA -0.188 62.678 63.100 -0.389 0.000 0.793 290 P CB 0.068 31.523 31.700 -0.408 0.000 0.977 291 T N 2.584 116.943 114.554 -0.326 0.000 2.829 291 T HA 0.125 4.470 4.350 -0.008 0.000 0.293 291 T C 0.216 174.678 174.700 -0.397 0.000 0.970 291 T CA 0.559 62.511 62.100 -0.247 0.000 1.168 291 T CB -0.690 68.106 68.868 -0.120 0.000 0.911 291 T HN 0.119 nan 8.240 nan 0.000 0.535 292 F N 4.489 124.283 119.950 -0.259 0.000 2.370 292 F HA 0.327 4.849 4.527 -0.008 0.000 0.324 292 F C -1.072 174.342 175.800 -0.643 0.000 1.116 292 F CA -2.212 55.416 58.000 -0.620 0.000 1.123 292 F CB 0.325 38.568 39.000 -1.263 0.000 1.238 292 F HN 0.397 nan 8.300 nan 0.000 0.536 293 P HA -0.234 nan 4.420 nan 0.000 0.214 293 P C 1.239 178.522 177.300 -0.030 0.000 1.169 293 P CA 2.303 65.338 63.100 -0.109 0.000 0.908 293 P CB -0.233 31.493 31.700 0.043 0.000 0.791 294 W N -0.177 121.257 121.300 0.224 0.000 2.421 294 W HA 0.020 4.676 4.660 -0.007 0.000 0.270 294 W C -0.163 176.419 176.519 0.106 0.000 1.233 294 W CA 0.101 57.526 57.345 0.133 0.000 1.226 294 W CB -1.886 27.611 29.460 0.062 0.000 1.121 294 W HN -0.165 nan 8.180 nan 0.000 0.579 295 D N 2.496 122.931 120.400 0.058 0.000 2.389 295 D HA 0.212 4.847 4.640 -0.008 0.000 0.263 295 D C 0.703 177.085 176.300 0.136 0.000 1.255 295 D CA 1.090 55.200 54.000 0.184 0.000 0.914 295 D CB 0.585 41.487 40.800 0.169 0.000 1.116 295 D HN 0.450 nan 8.370 nan 0.000 0.502 296 E N 0.000 120.288 120.200 0.146 0.000 2.725 296 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 296 E CA 0.000 56.473 56.400 0.121 0.000 0.976 296 E CB 0.000 29.783 29.700 0.139 0.000 0.812 296 E HN 0.000 nan 8.360 nan 0.000 0.440