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 1ixi_1_A DATA FIRST_RESID 1 DATA SEQUENCE EASLTGAGAT FPAPVYAKWA DTYQKETGNK VNYQGIGSSG GVKQIIANTV DATA SEQUENCE DFGASNAPLS DEKLAQEGLF QFPTVIGGVV LAVNIPGLKS GELVLDGKTL DATA SEQUENCE GDIYLGKIKK WDDEAIAKLN PGLKLPSQNI AVVRRADGSG TSFVFTSYLA DATA SEQUENCE KVNEEWKNNV GTGSTVKWPI GLGGKGNDGI AAFVQRLPGA IGYVEYAYAK DATA SEQUENCE QNNLAYTKLI SADGKPVSPT EENFANAAKG ADWSKTFAQD LTNQKGEDAW DATA SEQUENCE PITSTTFILI HKDQKKPEQG TEVLKFFDWA YKTGAKQAND LDYASLPDSV DATA SEQUENCE VEQVRAAWKT NIKDSSGKPL Y 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.559 176.600 -0.069 0.000 1.382 1 E CA 0.000 56.345 56.400 -0.092 0.000 0.976 1 E CB 0.000 29.640 29.700 -0.100 0.000 0.812 2 A N 1.611 124.386 122.820 -0.074 0.000 2.386 2 A HA 0.858 5.185 4.320 0.012 0.000 0.308 2 A C -0.830 176.723 177.584 -0.052 0.000 1.128 2 A CA -0.612 51.398 52.037 -0.045 0.000 0.789 2 A CB 2.229 21.217 19.000 -0.020 0.000 1.325 2 A HN 0.492 nan 8.150 nan 0.000 0.437 3 S N 0.440 116.121 115.700 -0.032 0.000 2.530 3 S HA 0.618 5.095 4.470 0.012 0.000 0.322 3 S C -1.251 173.343 174.600 -0.011 0.000 1.085 3 S CA -0.462 57.719 58.200 -0.032 0.000 1.096 3 S CB -0.099 63.085 63.200 -0.027 0.000 0.988 3 S HN 0.487 nan 8.310 nan 0.000 0.466 4 L N 4.071 125.287 121.223 -0.010 0.000 2.342 4 L HA 0.681 5.029 4.340 0.012 0.000 0.271 4 L C 0.409 177.291 176.870 0.021 0.000 1.008 4 L CA -0.392 54.471 54.840 0.038 0.000 0.818 4 L CB 1.700 43.806 42.059 0.080 0.000 1.296 4 L HN 0.773 nan 8.230 nan 0.000 0.427 5 T N -1.199 113.353 114.554 -0.004 0.000 2.824 5 T HA 0.894 5.251 4.350 0.012 0.000 0.282 5 T C -0.101 174.368 174.700 -0.385 0.000 0.993 5 T CA -0.728 61.303 62.100 -0.115 0.000 0.967 5 T CB 1.951 70.759 68.868 -0.100 0.000 0.960 5 T HN 0.790 nan 8.240 nan 0.000 0.441 6 G N 0.405 108.873 108.800 -0.553 0.000 2.569 6 G HA2 0.886 4.854 3.960 0.012 0.000 0.300 6 G HA3 0.886 4.854 3.960 0.012 0.000 0.300 6 G C -1.349 173.193 174.900 -0.597 0.000 1.269 6 G CA -0.812 43.590 45.100 -1.163 0.000 0.959 6 G HN 1.258 nan 8.290 nan 0.000 0.478 7 A N -1.164 121.372 122.820 -0.473 0.000 2.605 7 A HA 1.047 5.375 4.320 0.012 0.000 0.294 7 A C 0.124 177.631 177.584 -0.130 0.000 1.062 7 A CA 0.439 52.189 52.037 -0.479 0.000 0.682 7 A CB 1.316 20.143 19.000 -0.288 0.000 1.278 7 A HN 2.618 nan 8.150 nan 0.000 0.410 8 G N -0.583 108.151 108.800 -0.111 0.000 2.240 8 G HA2 0.575 4.542 3.960 0.012 0.000 0.199 8 G HA3 0.575 4.542 3.960 0.012 0.000 0.199 8 G C 0.416 175.462 174.900 0.244 0.000 1.342 8 G CA 0.353 45.532 45.100 0.132 0.000 1.145 8 G HN 2.426 nan 8.290 nan 0.000 0.477 9 A N -0.022 122.986 122.820 0.314 0.000 2.616 9 A HA 0.429 4.756 4.320 0.012 0.000 0.234 9 A C 1.785 179.591 177.584 0.370 0.000 1.024 9 A CA 2.209 54.424 52.037 0.297 0.000 0.758 9 A CB -0.189 18.963 19.000 0.254 0.000 0.939 9 A HN 2.244 nan 8.150 nan 0.000 0.510 10 T N 0.599 115.323 114.554 0.284 0.000 3.054 10 T HA -0.056 4.301 4.350 0.012 0.000 0.259 10 T C 1.433 176.334 174.700 0.335 0.000 1.092 10 T CA 1.046 63.319 62.100 0.288 0.000 1.121 10 T CB -0.369 68.579 68.868 0.133 0.000 0.912 10 T HN 0.669 nan 8.240 nan 0.000 0.489 11 F N 4.768 124.792 119.950 0.124 0.000 2.085 11 F HA -0.047 4.488 4.527 0.013 0.000 0.299 11 F C -1.116 174.782 175.800 0.163 0.000 1.096 11 F CA 1.147 59.234 58.000 0.145 0.000 1.227 11 F CB -0.840 38.219 39.000 0.099 0.000 0.983 11 F HN 0.208 nan 8.300 nan 0.000 0.482 12 P HA 0.263 nan 4.420 nan 0.000 0.274 12 P C 1.001 177.963 177.300 -0.563 0.000 1.352 12 P CA 0.990 63.875 63.100 -0.358 0.000 0.947 12 P CB 0.107 31.268 31.700 -0.898 0.000 1.437 13 A N 1.920 124.678 122.820 -0.103 0.000 1.903 13 A HA -0.149 4.178 4.320 0.012 0.000 0.219 13 A C -0.171 177.381 177.584 -0.053 0.000 1.191 13 A CA 2.114 54.176 52.037 0.041 0.000 0.638 13 A CB -2.230 16.961 19.000 0.318 0.000 0.823 13 A HN 0.208 nan 8.150 nan 0.000 0.451 14 P HA -0.125 nan 4.420 nan 0.000 0.215 14 P C 1.780 178.944 177.300 -0.228 0.000 1.153 14 P CA 1.444 64.447 63.100 -0.162 0.000 0.853 14 P CB -0.096 31.482 31.700 -0.203 0.000 0.788 15 V N -1.837 117.796 119.914 -0.469 0.000 2.407 15 V HA -0.208 3.920 4.120 0.012 0.000 0.245 15 V C 1.946 177.677 176.094 -0.606 0.000 1.041 15 V CA 1.646 63.510 62.300 -0.727 0.000 1.040 15 V CB -1.207 29.854 31.823 -1.270 0.000 0.671 15 V HN -0.027 nan 8.190 nan 0.000 0.455 16 Y N 1.156 121.146 120.300 -0.517 0.000 2.181 16 Y HA -0.081 4.477 4.550 0.013 0.000 0.288 16 Y C 2.729 178.645 175.900 0.026 0.000 1.146 16 Y CA 1.093 59.079 58.100 -0.190 0.000 1.164 16 Y CB -1.552 36.723 38.460 -0.308 0.000 0.982 16 Y HN 0.374 nan 8.280 nan 0.000 0.515 17 A N -0.077 122.830 122.820 0.144 0.000 1.902 17 A HA -0.222 4.105 4.320 0.012 0.000 0.217 17 A C 2.298 179.975 177.584 0.156 0.000 1.181 17 A CA 2.037 54.171 52.037 0.162 0.000 0.623 17 A CB -0.534 18.536 19.000 0.116 0.000 0.818 17 A HN 0.275 nan 8.150 nan 0.000 0.443 18 K N -0.864 119.586 120.400 0.084 0.000 2.026 18 K HA -0.164 4.164 4.320 0.012 0.000 0.208 18 K C 1.703 178.509 176.600 0.343 0.000 1.048 18 K CA 1.685 58.050 56.287 0.130 0.000 0.929 18 K CB -0.454 32.057 32.500 0.019 0.000 0.713 18 K HN 0.601 nan 8.250 nan 0.000 0.439 19 W N 0.667 122.106 121.300 0.230 0.000 2.335 19 W HA -0.062 4.605 4.660 0.012 0.000 0.311 19 W C 2.324 179.062 176.519 0.364 0.000 1.213 19 W CA 1.283 58.846 57.345 0.364 0.000 1.274 19 W CB -1.289 28.338 29.460 0.277 0.000 1.148 19 W HN 0.282 nan 8.180 nan 0.000 0.498 20 A N 0.110 123.255 122.820 0.543 0.000 1.877 20 A HA -0.272 4.055 4.320 0.012 0.000 0.216 20 A C 1.799 179.494 177.584 0.186 0.000 1.186 20 A CA 2.379 54.570 52.037 0.257 0.000 0.620 20 A CB -1.211 17.865 19.000 0.127 0.000 0.822 20 A HN 0.304 nan 8.150 nan 0.000 0.443 21 D N -1.146 119.369 120.400 0.192 0.000 2.104 21 D HA -0.136 4.511 4.640 0.012 0.000 0.194 21 D C 1.895 178.281 176.300 0.142 0.000 0.994 21 D CA 2.143 56.224 54.000 0.136 0.000 0.830 21 D CB -0.116 40.760 40.800 0.126 0.000 0.959 21 D HN 0.373 nan 8.370 nan 0.000 0.452 22 T N -0.991 113.705 114.554 0.237 0.000 2.821 22 T HA -0.154 4.204 4.350 0.012 0.000 0.267 22 T C 1.496 176.278 174.700 0.136 0.000 1.046 22 T CA 0.895 63.153 62.100 0.262 0.000 1.139 22 T CB -0.545 68.606 68.868 0.473 0.000 0.871 22 T HN 0.234 nan 8.240 nan 0.000 0.454 23 Y N 1.932 122.085 120.300 -0.245 0.000 2.181 23 Y HA -0.146 4.411 4.550 0.012 0.000 0.288 23 Y C 2.669 178.371 175.900 -0.330 0.000 1.146 23 Y CA 1.280 58.981 58.100 -0.664 0.000 1.164 23 Y CB -0.548 37.530 38.460 -0.637 0.000 0.982 23 Y HN 0.215 nan 8.280 nan 0.000 0.515 24 Q N 0.039 119.749 119.800 -0.150 0.000 2.119 24 Q HA -0.198 4.150 4.340 0.012 0.000 0.201 24 Q C 2.092 178.010 176.000 -0.136 0.000 0.972 24 Q CA 1.671 57.364 55.803 -0.183 0.000 0.847 24 Q CB -0.054 28.628 28.738 -0.094 0.000 0.903 24 Q HN 0.423 nan 8.270 nan 0.000 0.433 25 K N -0.009 120.356 120.400 -0.057 0.000 2.057 25 K HA -0.138 4.189 4.320 0.012 0.000 0.207 25 K C 1.908 178.484 176.600 -0.041 0.000 1.049 25 K CA 1.490 57.763 56.287 -0.024 0.000 0.931 25 K CB 0.111 32.632 32.500 0.035 0.000 0.714 25 K HN 0.255 nan 8.250 nan 0.000 0.440 26 E N -0.511 119.658 120.200 -0.052 0.000 2.299 26 E HA -0.063 4.294 4.350 0.012 0.000 0.193 26 E C 1.646 178.161 176.600 -0.141 0.000 0.998 26 E CA 1.430 57.807 56.400 -0.038 0.000 0.851 26 E CB 0.501 30.251 29.700 0.084 0.000 0.795 26 E HN 0.477 nan 8.360 nan 0.000 0.492 27 T N -4.669 109.702 114.554 -0.306 0.000 2.993 27 T HA 0.352 4.709 4.350 0.012 0.000 0.260 27 T C 1.514 176.022 174.700 -0.321 0.000 0.939 27 T CA 0.701 62.582 62.100 -0.366 0.000 0.886 27 T CB 0.947 69.399 68.868 -0.693 0.000 1.209 27 T HN 0.186 nan 8.240 nan 0.000 0.518 28 G N 2.080 110.701 108.800 -0.298 0.000 2.225 28 G HA2 -0.243 3.724 3.960 0.012 0.000 0.254 28 G HA3 -0.243 3.724 3.960 0.012 0.000 0.254 28 G C -0.035 174.717 174.900 -0.246 0.000 0.988 28 G CA -0.077 44.892 45.100 -0.217 0.000 0.625 28 G HN 0.631 nan 8.290 nan 0.000 0.527 29 N N 1.373 119.836 118.700 -0.395 0.000 2.513 29 N HA 0.330 5.077 4.740 0.012 0.000 0.268 29 N C 0.039 175.410 175.510 -0.232 0.000 1.180 29 N CA 0.510 53.361 53.050 -0.333 0.000 0.948 29 N CB 0.675 38.873 38.487 -0.482 0.000 1.083 29 N HN 0.458 nan 8.380 nan 0.000 0.455 30 K N 1.255 121.570 120.400 -0.141 0.000 2.265 30 K HA 0.443 4.770 4.320 0.012 0.000 0.267 30 K C -0.831 175.705 176.600 -0.107 0.000 0.994 30 K CA -0.672 55.553 56.287 -0.103 0.000 0.860 30 K CB 1.660 34.118 32.500 -0.070 0.000 1.099 30 K HN 0.157 nan 8.250 nan 0.000 0.448 31 V N 2.902 122.735 119.914 -0.134 0.000 2.409 31 V HA 0.189 4.317 4.120 0.012 0.000 0.291 31 V C -0.563 175.515 176.094 -0.026 0.000 1.020 31 V CA -0.975 61.228 62.300 -0.162 0.000 0.848 31 V CB 1.301 32.825 31.823 -0.499 0.000 0.990 31 V HN 0.709 nan 8.190 nan 0.000 0.430 32 N N 3.457 122.166 118.700 0.016 0.000 2.511 32 N HA 0.345 5.092 4.740 0.012 0.000 0.249 32 N C -1.350 174.208 175.510 0.081 0.000 0.971 32 N CA -0.418 52.656 53.050 0.040 0.000 0.938 32 N CB 0.775 39.258 38.487 -0.007 0.000 1.131 32 N HN 0.631 nan 8.380 nan 0.000 0.505 33 Y N 2.328 122.649 120.300 0.034 0.000 2.341 33 Y HA 0.402 4.959 4.550 0.012 0.000 0.337 33 Y C -0.765 175.172 175.900 0.062 0.000 1.014 33 Y CA -0.516 57.624 58.100 0.067 0.000 1.111 33 Y CB 1.140 39.731 38.460 0.219 0.000 1.194 33 Y HN 0.475 nan 8.280 nan 0.000 0.462 34 Q N 3.936 123.287 119.800 -0.748 0.000 2.333 34 Q HA 0.477 4.824 4.340 0.012 0.000 0.265 34 Q C -0.255 175.396 176.000 -0.580 0.000 0.989 34 Q CA -0.698 54.830 55.803 -0.459 0.000 0.842 34 Q CB 1.840 30.406 28.738 -0.287 0.000 1.262 34 Q HN 0.953 nan 8.270 nan 0.000 0.451 35 G N 2.784 111.463 108.800 -0.202 0.000 2.530 35 G HA2 0.410 4.378 3.960 0.012 0.000 0.313 35 G HA3 0.410 4.378 3.960 0.012 0.000 0.313 35 G C 0.418 175.317 174.900 -0.001 0.000 0.971 35 G CA -0.331 44.766 45.100 -0.004 0.000 1.237 35 G HN 0.833 nan 8.290 nan 0.000 0.446 36 I N 0.594 121.153 120.570 -0.019 0.000 4.081 36 I HA 0.571 4.748 4.170 0.012 0.000 0.333 36 I C 0.713 176.857 176.117 0.044 0.000 1.413 36 I CA -0.214 61.089 61.300 0.004 0.000 1.110 36 I CB 0.196 38.180 38.000 -0.028 0.000 1.082 36 I HN 0.635 nan 8.210 nan 0.000 0.402 37 G N 1.129 109.978 108.800 0.081 0.000 2.675 37 G HA2 -0.187 3.780 3.960 0.012 0.000 0.686 37 G HA3 -0.187 3.780 3.960 0.012 0.000 0.686 37 G C 0.075 175.040 174.900 0.109 0.000 1.215 37 G CA -0.181 44.981 45.100 0.104 0.000 0.777 37 G HN 0.079 nan 8.290 nan 0.000 0.638 38 S N 0.220 115.993 115.700 0.120 0.000 2.368 38 S HA -0.118 4.360 4.470 0.012 0.000 0.225 38 S C 2.742 177.382 174.600 0.066 0.000 1.030 38 S CA 2.046 60.307 58.200 0.100 0.000 0.999 38 S CB -0.276 62.971 63.200 0.079 0.000 0.844 38 S HN 0.870 nan 8.310 nan 0.000 0.459 39 S N 1.107 116.846 115.700 0.066 0.000 2.353 39 S HA -0.100 4.378 4.470 0.012 0.000 0.222 39 S C 2.211 176.835 174.600 0.040 0.000 1.035 39 S CA 1.311 59.541 58.200 0.050 0.000 1.025 39 S CB -0.957 62.282 63.200 0.066 0.000 0.902 39 S HN 0.668 nan 8.310 nan 0.000 0.440 40 G N 0.975 109.801 108.800 0.043 0.000 2.418 40 G HA2 -0.053 3.914 3.960 0.012 0.000 0.217 40 G HA3 -0.053 3.914 3.960 0.012 0.000 0.217 40 G C 1.445 176.357 174.900 0.019 0.000 1.158 40 G CA 0.928 46.044 45.100 0.027 0.000 0.771 40 G HN 0.572 nan 8.290 nan 0.000 0.545 41 G N 0.228 109.048 108.800 0.033 0.000 2.450 41 G HA2 -0.118 3.850 3.960 0.012 0.000 0.220 41 G HA3 -0.118 3.850 3.960 0.012 0.000 0.220 41 G C 1.697 176.618 174.900 0.035 0.000 1.130 41 G CA 1.195 46.318 45.100 0.039 0.000 0.760 41 G HN 0.343 nan 8.290 nan 0.000 0.557 42 V N 0.294 120.225 119.914 0.028 0.000 2.407 42 V HA -0.052 4.075 4.120 0.012 0.000 0.245 42 V C 2.712 178.814 176.094 0.013 0.000 1.041 42 V CA 1.822 64.129 62.300 0.011 0.000 1.040 42 V CB -0.268 31.551 31.823 -0.008 0.000 0.671 42 V HN 0.311 nan 8.190 nan 0.000 0.455 43 K N -0.262 120.149 120.400 0.017 0.000 2.063 43 K HA -0.197 4.131 4.320 0.012 0.000 0.208 43 K C 2.324 178.940 176.600 0.026 0.000 1.048 43 K CA 1.352 57.651 56.287 0.021 0.000 0.928 43 K CB -0.175 32.338 32.500 0.020 0.000 0.713 43 K HN 0.455 nan 8.250 nan 0.000 0.442 44 Q N 0.489 120.300 119.800 0.018 0.000 2.046 44 Q HA -0.161 4.186 4.340 0.012 0.000 0.200 44 Q C 2.261 178.287 176.000 0.043 0.000 0.975 44 Q CA 1.041 56.854 55.803 0.016 0.000 0.836 44 Q CB -0.327 28.403 28.738 -0.013 0.000 0.896 44 Q HN 0.267 nan 8.270 nan 0.000 0.428 45 I N 0.878 121.475 120.570 0.044 0.000 2.394 45 I HA -0.187 3.990 4.170 0.012 0.000 0.251 45 I C 1.985 178.189 176.117 0.144 0.000 1.136 45 I CA 0.971 62.316 61.300 0.074 0.000 1.425 45 I CB -0.199 37.810 38.000 0.017 0.000 1.079 45 I HN 0.082 nan 8.210 nan 0.000 0.425 46 I N 0.253 120.877 120.570 0.089 0.000 2.439 46 I HA -0.152 4.026 4.170 0.012 0.000 0.251 46 I C 2.246 178.450 176.117 0.146 0.000 1.139 46 I CA 1.064 62.443 61.300 0.131 0.000 1.438 46 I CB -0.429 37.611 38.000 0.066 0.000 1.085 46 I HN 0.237 nan 8.210 nan 0.000 0.427 47 A N -0.172 122.707 122.820 0.098 0.000 2.238 47 A HA -0.048 4.280 4.320 0.012 0.000 0.208 47 A C 1.089 178.713 177.584 0.067 0.000 1.177 47 A CA 0.200 52.277 52.037 0.066 0.000 0.804 47 A CB -0.359 18.665 19.000 0.040 0.000 0.823 47 A HN 0.554 nan 8.150 nan 0.000 0.482 48 N N -0.665 118.108 118.700 0.121 0.000 2.714 48 N HA -0.163 4.584 4.740 0.012 0.000 0.250 48 N C 0.863 176.403 175.510 0.051 0.000 1.117 48 N CA 1.425 54.534 53.050 0.098 0.000 0.719 48 N CB -1.404 37.085 38.487 0.002 0.000 1.081 48 N HN 0.774 nan 8.380 nan 0.000 0.557 49 T N -3.465 111.113 114.554 0.041 0.000 3.107 49 T HA 0.334 4.691 4.350 0.012 0.000 0.249 49 T C 0.895 175.591 174.700 -0.007 0.000 1.096 49 T CA 0.683 62.789 62.100 0.011 0.000 1.012 49 T CB 0.186 69.054 68.868 0.001 0.000 0.977 49 T HN 0.175 nan 8.240 nan 0.000 0.527 50 V N -3.036 116.881 119.914 0.004 0.000 3.181 50 V HA 0.539 4.666 4.120 0.012 0.000 0.308 50 V C -0.333 175.777 176.094 0.025 0.000 1.214 50 V CA -1.034 61.243 62.300 -0.038 0.000 1.053 50 V CB 1.958 33.705 31.823 -0.127 0.000 1.069 50 V HN -0.098 nan 8.190 nan 0.000 0.441 51 D N 0.592 121.003 120.400 0.019 0.000 2.249 51 D HA 0.177 4.825 4.640 0.012 0.000 0.205 51 D C 0.111 176.601 176.300 0.316 0.000 0.962 51 D CA 1.899 56.001 54.000 0.170 0.000 0.860 51 D CB 0.339 41.275 40.800 0.226 0.000 0.955 51 D HN 0.665 nan 8.370 nan 0.000 0.505 52 F N -1.489 118.556 119.950 0.159 0.000 2.665 52 F HA 0.637 5.171 4.527 0.012 0.000 0.308 52 F C -0.387 175.507 175.800 0.157 0.000 1.112 52 F CA -1.416 56.682 58.000 0.163 0.000 0.972 52 F CB 1.134 40.264 39.000 0.217 0.000 1.295 52 F HN -0.212 nan 8.300 nan 0.000 0.440 53 G N 0.383 109.347 108.800 0.273 0.000 2.454 53 G HA2 0.805 4.772 3.960 0.012 0.000 0.329 53 G HA3 0.805 4.772 3.960 0.012 0.000 0.329 53 G C -1.864 173.223 174.900 0.311 0.000 1.177 53 G CA -0.782 44.429 45.100 0.185 0.000 0.951 53 G HN 1.273 nan 8.290 nan 0.000 0.485 54 A N 0.020 123.027 122.820 0.311 0.000 2.381 54 A HA 0.792 5.119 4.320 0.012 0.000 0.299 54 A C -0.446 177.285 177.584 0.244 0.000 1.049 54 A CA -0.470 51.782 52.037 0.358 0.000 0.715 54 A CB 1.795 21.178 19.000 0.639 0.000 1.222 54 A HN 1.474 nan 8.150 nan 0.000 0.428 55 S N 1.381 117.190 115.700 0.181 0.000 2.548 55 S HA 0.385 4.863 4.470 0.012 0.000 0.276 55 S C 0.266 174.949 174.600 0.139 0.000 1.129 55 S CA -0.594 57.678 58.200 0.120 0.000 0.931 55 S CB 1.039 64.266 63.200 0.046 0.000 1.068 55 S HN 0.702 nan 8.310 nan 0.000 0.480 56 N N 2.226 120.951 118.700 0.042 0.000 2.354 56 N HA 0.170 4.917 4.740 0.012 0.000 0.179 56 N C 0.471 176.036 175.510 0.092 0.000 1.021 56 N CA 0.524 53.541 53.050 -0.054 0.000 0.887 56 N CB 0.073 38.400 38.487 -0.266 0.000 0.974 56 N HN 0.618 nan 8.380 nan 0.000 0.437 57 A N 2.322 125.104 122.820 -0.063 0.000 2.276 57 A HA 0.329 4.656 4.320 0.012 0.000 0.300 57 A C -2.196 175.187 177.584 -0.334 0.000 1.235 57 A CA -1.471 50.318 52.037 -0.413 0.000 0.867 57 A CB 0.291 18.718 19.000 -0.955 0.000 1.137 57 A HN 0.013 nan 8.150 nan 0.000 0.527 58 P HA 0.313 nan 4.420 nan 0.000 0.274 58 P C -0.851 176.190 177.300 -0.432 0.000 1.231 58 P CA -0.286 62.403 63.100 -0.685 0.000 0.790 58 P CB 0.832 32.087 31.700 -0.741 0.000 0.951 59 L N 1.730 122.721 121.223 -0.386 0.000 2.357 59 L HA 0.270 4.617 4.340 0.012 0.000 0.273 59 L C 1.146 177.900 176.870 -0.193 0.000 1.080 59 L CA 0.123 54.822 54.840 -0.235 0.000 0.803 59 L CB 0.795 42.744 42.059 -0.182 0.000 1.174 59 L HN 0.475 nan 8.230 nan 0.000 0.443 60 S N 0.314 115.938 115.700 -0.126 0.000 2.589 60 S HA 0.100 4.577 4.470 0.012 0.000 0.265 60 S C 0.672 175.228 174.600 -0.073 0.000 1.342 60 S CA -0.608 57.539 58.200 -0.089 0.000 1.005 60 S CB 0.557 63.724 63.200 -0.055 0.000 0.909 60 S HN 0.604 nan 8.310 nan 0.000 0.555 61 D N 0.794 121.162 120.400 -0.055 0.000 2.149 61 D HA -0.148 4.499 4.640 0.012 0.000 0.198 61 D C 1.730 178.021 176.300 -0.016 0.000 0.990 61 D CA 1.681 55.661 54.000 -0.034 0.000 0.839 61 D CB -0.300 40.486 40.800 -0.024 0.000 0.948 61 D HN 0.882 nan 8.370 nan 0.000 0.460 62 E N 0.644 120.834 120.200 -0.017 0.000 2.051 62 E HA -0.224 4.133 4.350 0.012 0.000 0.192 62 E C 1.922 178.518 176.600 -0.006 0.000 0.991 62 E CA 1.166 57.563 56.400 -0.006 0.000 0.799 62 E CB 0.125 29.821 29.700 -0.007 0.000 0.748 62 E HN -0.073 nan 8.360 nan 0.000 0.449 63 K N 0.681 121.069 120.400 -0.020 0.000 2.147 63 K HA -0.105 4.222 4.320 0.012 0.000 0.205 63 K C 1.984 178.574 176.600 -0.017 0.000 1.049 63 K CA 1.110 57.385 56.287 -0.021 0.000 0.936 63 K CB -0.311 32.166 32.500 -0.039 0.000 0.722 63 K HN 0.204 nan 8.250 nan 0.000 0.446 64 L N -0.087 121.122 121.223 -0.023 0.000 2.027 64 L HA -0.113 4.234 4.340 0.012 0.000 0.206 64 L C 2.488 179.376 176.870 0.029 0.000 1.074 64 L CA 1.319 56.153 54.840 -0.009 0.000 0.745 64 L CB -0.680 41.370 42.059 -0.015 0.000 0.898 64 L HN 0.315 nan 8.230 nan 0.000 0.433 65 A N -0.536 122.303 122.820 0.032 0.000 1.933 65 A HA -0.245 4.082 4.320 0.012 0.000 0.218 65 A C 2.182 179.793 177.584 0.045 0.000 1.175 65 A CA 1.482 53.547 52.037 0.047 0.000 0.628 65 A CB -0.453 18.571 19.000 0.039 0.000 0.814 65 A HN 0.488 nan 8.150 nan 0.000 0.444 66 Q N -0.815 119.004 119.800 0.031 0.000 2.170 66 Q HA -0.132 4.216 4.340 0.012 0.000 0.203 66 Q C 1.280 177.307 176.000 0.045 0.000 0.976 66 Q CA 1.282 57.104 55.803 0.032 0.000 0.858 66 Q CB -0.019 28.732 28.738 0.021 0.000 0.907 66 Q HN 0.595 nan 8.270 nan 0.000 0.433 67 E N -0.989 119.239 120.200 0.047 0.000 2.472 67 E HA 0.084 4.442 4.350 0.012 0.000 0.196 67 E C 0.786 177.450 176.600 0.107 0.000 1.033 67 E CA 0.593 57.032 56.400 0.066 0.000 0.886 67 E CB 0.931 30.650 29.700 0.032 0.000 0.944 67 E HN 0.415 nan 8.360 nan 0.000 0.492 68 G N 1.928 110.788 108.800 0.100 0.000 2.225 68 G HA2 -0.275 3.693 3.960 0.012 0.000 0.264 68 G HA3 -0.275 3.693 3.960 0.012 0.000 0.264 68 G C 0.087 175.069 174.900 0.137 0.000 1.060 68 G CA 0.376 45.559 45.100 0.139 0.000 0.833 68 G HN 0.159 nan 8.290 nan 0.000 0.498 69 L N -1.282 119.988 121.223 0.078 0.000 2.358 69 L HA 0.891 5.239 4.340 0.012 0.000 0.268 69 L C 0.039 177.020 176.870 0.185 0.000 1.032 69 L CA -1.359 53.515 54.840 0.056 0.000 0.805 69 L CB 1.604 43.631 42.059 -0.054 0.000 1.253 69 L HN 0.141 nan 8.230 nan 0.000 0.452 70 F N 1.746 121.747 119.950 0.085 0.000 2.547 70 F HA 0.429 4.963 4.527 0.012 0.000 0.316 70 F C -0.634 175.289 175.800 0.205 0.000 1.121 70 F CA -0.388 57.715 58.000 0.172 0.000 0.911 70 F CB 1.575 40.716 39.000 0.235 0.000 1.179 70 F HN 0.498 nan 8.300 nan 0.000 0.443 71 Q N 5.976 125.391 119.800 -0.642 0.000 2.377 71 Q HA 0.711 5.058 4.340 0.012 0.000 0.271 71 Q C -1.973 173.786 176.000 -0.401 0.000 1.077 71 Q CA -0.784 54.787 55.803 -0.386 0.000 0.820 71 Q CB 2.912 31.485 28.738 -0.275 0.000 1.347 71 Q HN 0.685 nan 8.270 nan 0.000 0.444 72 F N -1.181 118.664 119.950 -0.176 0.000 2.619 72 F HA 0.745 5.279 4.527 0.012 0.000 0.308 72 F C -3.049 172.683 175.800 -0.114 0.000 1.097 72 F CA -2.732 55.114 58.000 -0.258 0.000 0.953 72 F CB 1.389 40.313 39.000 -0.126 0.000 1.287 72 F HN 0.372 nan 8.300 nan 0.000 0.446 73 P HA 0.273 nan 4.420 nan 0.000 0.281 73 P C -0.287 176.985 177.300 -0.047 0.000 1.249 73 P CA -0.095 62.818 63.100 -0.312 0.000 0.810 73 P CB 2.221 33.704 31.700 -0.362 0.000 1.008 74 T N -0.703 113.837 114.554 -0.024 0.000 3.238 74 T HA 0.272 4.629 4.350 0.012 0.000 0.242 74 T C 0.960 175.815 174.700 0.258 0.000 0.980 74 T CA 0.514 62.760 62.100 0.243 0.000 1.235 74 T CB -0.526 68.547 68.868 0.341 0.000 1.069 74 T HN 0.408 nan 8.240 nan 0.000 0.407 75 V N -1.035 118.973 119.914 0.157 0.000 3.156 75 V HA 0.755 4.882 4.120 0.012 0.000 0.311 75 V C -1.402 174.800 176.094 0.181 0.000 1.208 75 V CA -1.692 60.710 62.300 0.171 0.000 1.063 75 V CB 1.926 33.820 31.823 0.118 0.000 1.098 75 V HN 0.450 nan 8.190 nan 0.000 0.452 76 I N 1.129 121.853 120.570 0.257 0.000 2.418 76 I HA 0.767 4.944 4.170 0.012 0.000 0.287 76 I C 0.555 176.843 176.117 0.286 0.000 1.008 76 I CA -0.195 61.268 61.300 0.272 0.000 1.104 76 I CB 1.483 39.642 38.000 0.265 0.000 1.264 76 I HN 1.014 nan 8.210 nan 0.000 0.438 77 G N 3.523 112.477 108.800 0.257 0.000 3.175 77 G HA2 0.851 4.819 3.960 0.012 0.000 0.255 77 G HA3 0.851 4.819 3.960 0.012 0.000 0.255 77 G C -0.958 173.486 174.900 -0.760 0.000 1.352 77 G CA -0.930 43.998 45.100 -0.285 0.000 1.037 77 G HN 0.740 nan 8.290 nan 0.000 0.556 78 G N -1.717 106.239 108.800 -1.406 0.000 2.706 78 G HA2 0.537 4.504 3.960 0.012 0.000 0.297 78 G HA3 0.537 4.504 3.960 0.012 0.000 0.297 78 G C -1.601 173.006 174.900 -0.488 0.000 1.403 78 G CA -0.351 44.037 45.100 -1.186 0.000 0.954 78 G HN 0.723 nan 8.290 nan 0.000 0.500 79 V N 1.493 121.439 119.914 0.054 0.000 2.407 79 V HA 0.608 4.736 4.120 0.012 0.000 0.278 79 V C 0.551 176.863 176.094 0.363 0.000 1.037 79 V CA -0.484 61.929 62.300 0.189 0.000 0.900 79 V CB 1.020 33.013 31.823 0.283 0.000 0.983 79 V HN 0.879 nan 8.190 nan 0.000 0.459 80 V N 3.872 123.929 119.914 0.237 0.000 2.919 80 V HA 0.625 4.753 4.120 0.012 0.000 0.316 80 V C -0.620 175.652 176.094 0.296 0.000 1.077 80 V CA -1.068 61.429 62.300 0.328 0.000 0.977 80 V CB 2.230 34.122 31.823 0.116 0.000 1.039 80 V HN 0.495 nan 8.190 nan 0.000 0.441 81 L N 3.080 124.522 121.223 0.364 0.000 2.268 81 L HA 0.629 4.976 4.340 0.012 0.000 0.289 81 L C 0.689 177.729 176.870 0.283 0.000 1.064 81 L CA 0.166 55.193 54.840 0.310 0.000 0.824 81 L CB 0.469 42.743 42.059 0.359 0.000 1.202 81 L HN 1.058 nan 8.230 nan 0.000 0.433 82 A N 4.860 127.801 122.820 0.202 0.000 2.354 82 A HA 0.656 4.983 4.320 0.012 0.000 0.269 82 A C -0.101 177.566 177.584 0.138 0.000 1.109 82 A CA -0.349 51.791 52.037 0.171 0.000 0.800 82 A CB 0.998 20.064 19.000 0.110 0.000 1.045 82 A HN 0.594 nan 8.150 nan 0.000 0.489 83 V N -0.007 119.956 119.914 0.083 0.000 3.114 83 V HA 0.751 4.878 4.120 0.012 0.000 0.308 83 V C -0.920 175.146 176.094 -0.047 0.000 1.168 83 V CA -1.043 61.270 62.300 0.022 0.000 1.015 83 V CB 2.296 34.067 31.823 -0.086 0.000 1.050 83 V HN 0.787 nan 8.190 nan 0.000 0.433 84 N N 2.351 121.017 118.700 -0.058 0.000 2.682 84 N HA 0.532 5.280 4.740 0.012 0.000 0.252 84 N C -1.399 174.024 175.510 -0.145 0.000 1.081 84 N CA -0.349 52.660 53.050 -0.069 0.000 0.844 84 N CB 0.725 39.214 38.487 0.004 0.000 1.167 84 N HN 0.849 nan 8.380 nan 0.000 0.523 85 I N 4.130 124.547 120.570 -0.255 0.000 2.437 85 I HA 0.311 4.489 4.170 0.012 0.000 0.279 85 I C -1.973 174.022 176.117 -0.204 0.000 1.028 85 I CA -1.945 59.140 61.300 -0.358 0.000 1.142 85 I CB 1.959 39.569 38.000 -0.650 0.000 1.266 85 I HN 0.185 nan 8.210 nan 0.000 0.461 86 P HA 0.012 nan 4.420 nan 0.000 0.258 86 P C 0.809 178.063 177.300 -0.078 0.000 1.187 86 P CA 1.047 64.103 63.100 -0.073 0.000 0.767 86 P CB 0.905 32.585 31.700 -0.034 0.000 0.770 87 G N 2.521 111.276 108.800 -0.076 0.000 2.561 87 G HA2 -0.195 3.772 3.960 0.012 0.000 0.203 87 G HA3 -0.195 3.772 3.960 0.012 0.000 0.203 87 G C -0.409 174.442 174.900 -0.083 0.000 1.101 87 G CA -0.502 44.558 45.100 -0.067 0.000 0.711 87 G HN 0.473 nan 8.290 nan 0.000 0.511 88 L N 2.574 123.725 121.223 -0.120 0.000 2.395 88 L HA 0.617 4.965 4.340 0.012 0.000 0.269 88 L C 0.913 177.704 176.870 -0.131 0.000 1.133 88 L CA -0.143 54.619 54.840 -0.130 0.000 0.812 88 L CB 1.375 43.325 42.059 -0.180 0.000 1.125 88 L HN 0.657 nan 8.230 nan 0.000 0.452 89 K N 0.114 120.441 120.400 -0.122 0.000 2.288 89 K HA 0.630 4.957 4.320 0.012 0.000 0.234 89 K C -0.067 176.424 176.600 -0.182 0.000 1.037 89 K CA -0.804 55.404 56.287 -0.132 0.000 0.914 89 K CB 0.949 33.387 32.500 -0.104 0.000 1.197 89 K HN 0.330 nan 8.250 nan 0.000 0.471 90 S N -1.083 114.478 115.700 -0.232 0.000 2.573 90 S HA 0.307 4.785 4.470 0.012 0.000 0.277 90 S C 1.126 175.508 174.600 -0.364 0.000 1.346 90 S CA 1.009 58.962 58.200 -0.411 0.000 1.034 90 S CB -0.411 62.480 63.200 -0.517 0.000 0.879 90 S HN 1.009 nan 8.310 nan 0.000 0.528 91 G N 2.775 111.287 108.800 -0.480 0.000 2.220 91 G HA2 -0.341 3.626 3.960 0.012 0.000 0.269 91 G HA3 -0.341 3.626 3.960 0.012 0.000 0.269 91 G C 0.715 175.578 174.900 -0.061 0.000 0.977 91 G CA 1.093 46.083 45.100 -0.183 0.000 0.634 91 G HN 0.895 nan 8.290 nan 0.000 0.539 92 E N -0.481 119.667 120.200 -0.086 0.000 2.250 92 E HA 0.287 4.644 4.350 0.012 0.000 0.192 92 E C 1.400 177.994 176.600 -0.010 0.000 0.986 92 E CA -0.074 56.302 56.400 -0.039 0.000 0.849 92 E CB 0.100 29.769 29.700 -0.051 0.000 0.797 92 E HN 0.567 nan 8.360 nan 0.000 0.482 93 L N 2.330 123.543 121.223 -0.017 0.000 2.397 93 L HA 0.212 4.560 4.340 0.012 0.000 0.271 93 L C -0.795 176.125 176.870 0.083 0.000 1.148 93 L CA -0.241 54.612 54.840 0.022 0.000 0.825 93 L CB 1.590 43.641 42.059 -0.013 0.000 1.117 93 L HN -0.070 nan 8.230 nan 0.000 0.456 94 V N 6.175 126.149 119.914 0.099 0.000 2.604 94 V HA 0.560 4.688 4.120 0.012 0.000 0.305 94 V C -0.101 176.071 176.094 0.130 0.000 1.043 94 V CA -0.609 61.759 62.300 0.114 0.000 0.888 94 V CB 1.711 33.586 31.823 0.087 0.000 0.995 94 V HN 0.680 nan 8.190 nan 0.000 0.429 95 L N 3.514 124.819 121.223 0.135 0.000 2.359 95 L HA 0.714 5.061 4.340 0.012 0.000 0.256 95 L C -1.248 175.677 176.870 0.092 0.000 1.026 95 L CA -0.681 54.239 54.840 0.134 0.000 0.828 95 L CB 2.672 44.844 42.059 0.188 0.000 1.406 95 L HN 0.807 nan 8.230 nan 0.000 0.413 96 D N -0.192 120.255 120.400 0.078 0.000 2.493 96 D HA 0.264 4.911 4.640 0.012 0.000 0.239 96 D C 0.691 177.022 176.300 0.051 0.000 1.049 96 D CA -0.286 53.744 54.000 0.050 0.000 1.008 96 D CB 1.822 42.639 40.800 0.028 0.000 1.398 96 D HN 0.510 nan 8.370 nan 0.000 0.513 97 G N 0.694 109.510 108.800 0.027 0.000 2.514 97 G HA2 -0.380 3.588 3.960 0.012 0.000 0.217 97 G HA3 -0.380 3.588 3.960 0.012 0.000 0.217 97 G C 1.382 176.223 174.900 -0.098 0.000 1.198 97 G CA 1.748 46.812 45.100 -0.061 0.000 0.780 97 G HN 0.619 nan 8.290 nan 0.000 0.565 98 K N 0.275 120.628 120.400 -0.078 0.000 2.059 98 K HA -0.120 4.208 4.320 0.012 0.000 0.212 98 K C 2.503 179.097 176.600 -0.010 0.000 1.050 98 K CA 2.345 58.601 56.287 -0.053 0.000 0.927 98 K CB -0.965 31.515 32.500 -0.033 0.000 0.714 98 K HN 0.295 nan 8.250 nan 0.000 0.447 99 T N 1.105 115.669 114.554 0.017 0.000 2.821 99 T HA -0.098 4.260 4.350 0.012 0.000 0.267 99 T C 1.592 176.338 174.700 0.076 0.000 1.046 99 T CA 1.178 63.306 62.100 0.047 0.000 1.139 99 T CB -0.282 68.623 68.868 0.062 0.000 0.871 99 T HN 0.157 nan 8.240 nan 0.000 0.454 100 L N 1.586 122.863 121.223 0.091 0.000 2.046 100 L HA 0.087 4.434 4.340 0.012 0.000 0.208 100 L C 2.566 179.518 176.870 0.136 0.000 1.077 100 L CA 1.914 56.850 54.840 0.160 0.000 0.747 100 L CB -1.211 40.938 42.059 0.150 0.000 0.896 100 L HN 0.295 nan 8.230 nan 0.000 0.432 101 G N -1.218 107.578 108.800 -0.007 0.000 2.421 101 G HA2 -0.274 3.693 3.960 0.012 0.000 0.216 101 G HA3 -0.274 3.693 3.960 0.012 0.000 0.216 101 G C 1.271 176.258 174.900 0.144 0.000 1.171 101 G CA 0.879 45.957 45.100 -0.036 0.000 0.775 101 G HN 0.424 nan 8.290 nan 0.000 0.543 102 D N 0.493 120.958 120.400 0.107 0.000 2.178 102 D HA -0.042 4.605 4.640 0.012 0.000 0.202 102 D C 2.514 178.874 176.300 0.100 0.000 0.974 102 D CA 0.350 54.414 54.000 0.107 0.000 0.841 102 D CB -0.093 40.740 40.800 0.056 0.000 0.953 102 D HN 0.378 nan 8.370 nan 0.000 0.478 103 I N -0.113 120.513 120.570 0.092 0.000 2.179 103 I HA -0.291 3.887 4.170 0.012 0.000 0.242 103 I C 1.928 178.062 176.117 0.028 0.000 1.088 103 I CA 1.024 62.332 61.300 0.013 0.000 1.357 103 I CB -0.209 37.792 38.000 0.002 0.000 1.051 103 I HN -0.026 nan 8.210 nan 0.000 0.409 104 Y N 0.221 120.608 120.300 0.145 0.000 2.571 104 Y HA -0.040 4.518 4.550 0.013 0.000 0.294 104 Y C 2.047 178.226 175.900 0.465 0.000 1.141 104 Y CA 0.836 59.109 58.100 0.289 0.000 1.308 104 Y CB -0.123 38.470 38.460 0.223 0.000 1.002 104 Y HN 0.127 nan 8.280 nan 0.000 0.551 105 L N -1.523 119.966 121.223 0.444 0.000 2.558 105 L HA 0.171 4.519 4.340 0.012 0.000 0.225 105 L C 1.708 178.684 176.870 0.177 0.000 1.128 105 L CA 0.711 55.764 54.840 0.354 0.000 0.868 105 L CB -0.278 41.953 42.059 0.286 0.000 1.006 105 L HN 0.345 nan 8.230 nan 0.000 0.454 106 G N -0.001 108.867 108.800 0.113 0.000 2.143 106 G HA2 -0.284 3.683 3.960 0.012 0.000 0.248 106 G HA3 -0.284 3.683 3.960 0.012 0.000 0.248 106 G C 1.066 175.974 174.900 0.014 0.000 0.991 106 G CA 0.459 45.579 45.100 0.034 0.000 0.689 106 G HN 0.297 nan 8.290 nan 0.000 0.522 107 K N -0.597 119.820 120.400 0.028 0.000 2.098 107 K HA 0.215 4.542 4.320 0.012 0.000 0.203 107 K C 1.347 177.936 176.600 -0.018 0.000 1.051 107 K CA 0.600 56.895 56.287 0.012 0.000 0.957 107 K CB 0.335 32.852 32.500 0.029 0.000 0.738 107 K HN 0.497 nan 8.250 nan 0.000 0.447 108 I N 2.136 122.684 120.570 -0.038 0.000 2.365 108 I HA 0.038 4.215 4.170 0.012 0.000 0.291 108 I C 1.143 177.176 176.117 -0.140 0.000 1.004 108 I CA -0.020 61.231 61.300 -0.082 0.000 1.311 108 I CB 1.144 39.088 38.000 -0.093 0.000 1.401 108 I HN 0.016 nan 8.210 nan 0.000 0.491 109 K N 4.941 125.254 120.400 -0.145 0.000 2.464 109 K HA 0.282 4.609 4.320 0.012 0.000 0.206 109 K C -0.118 176.349 176.600 -0.222 0.000 1.186 109 K CA 0.146 56.332 56.287 -0.168 0.000 0.990 109 K CB 0.949 33.391 32.500 -0.096 0.000 1.003 109 K HN 0.514 nan 8.250 nan 0.000 0.562 110 K N -0.312 119.962 120.400 -0.211 0.000 2.385 110 K HA 0.218 4.546 4.320 0.012 0.000 0.248 110 K C -0.073 176.405 176.600 -0.204 0.000 0.955 110 K CA -0.674 55.499 56.287 -0.191 0.000 0.816 110 K CB 1.395 33.867 32.500 -0.047 0.000 1.250 110 K HN -0.099 nan 8.250 nan 0.000 0.434 111 W N 1.426 122.737 121.300 0.018 0.000 2.392 111 W HA -0.145 4.522 4.660 0.012 0.000 0.279 111 W C 1.275 177.808 176.519 0.022 0.000 1.225 111 W CA 1.037 58.396 57.345 0.022 0.000 1.233 111 W CB 0.159 29.632 29.460 0.021 0.000 1.122 111 W HN 0.679 nan 8.180 nan 0.000 0.561 112 D N -0.769 119.751 120.400 0.200 0.000 2.434 112 D HA -0.056 4.592 4.640 0.012 0.000 0.232 112 D C 0.005 176.353 176.300 0.079 0.000 1.166 112 D CA 0.055 54.135 54.000 0.133 0.000 0.830 112 D CB -0.978 39.884 40.800 0.104 0.000 0.960 112 D HN 0.049 nan 8.370 nan 0.000 0.497 113 D N 1.195 121.630 120.400 0.057 0.000 2.382 113 D HA -0.082 4.566 4.640 0.012 0.000 0.245 113 D C 1.014 177.337 176.300 0.039 0.000 1.120 113 D CA -0.087 53.928 54.000 0.025 0.000 0.890 113 D CB 1.415 42.206 40.800 -0.014 0.000 1.201 113 D HN 0.157 nan 8.370 nan 0.000 0.433 114 E N 2.696 122.913 120.200 0.029 0.000 2.095 114 E HA -0.344 4.013 4.350 0.012 0.000 0.212 114 E C 1.759 178.381 176.600 0.036 0.000 1.044 114 E CA 2.056 58.474 56.400 0.030 0.000 0.857 114 E CB -0.144 29.568 29.700 0.020 0.000 0.764 114 E HN 0.633 nan 8.360 nan 0.000 0.462 115 A N 0.476 123.315 122.820 0.031 0.000 1.917 115 A HA -0.222 4.105 4.320 0.012 0.000 0.219 115 A C 2.182 179.799 177.584 0.056 0.000 1.182 115 A CA 1.936 53.994 52.037 0.036 0.000 0.633 115 A CB -0.665 18.351 19.000 0.027 0.000 0.819 115 A HN 0.381 nan 8.150 nan 0.000 0.448 116 I N -0.662 119.952 120.570 0.073 0.000 2.286 116 I HA -0.170 4.007 4.170 0.012 0.000 0.245 116 I C 2.939 179.117 176.117 0.102 0.000 1.104 116 I CA 0.870 62.239 61.300 0.115 0.000 1.397 116 I CB -0.340 37.769 38.000 0.181 0.000 1.072 116 I HN 0.326 nan 8.210 nan 0.000 0.417 117 A N 0.983 123.855 122.820 0.086 0.000 1.940 117 A HA -0.235 4.093 4.320 0.012 0.000 0.219 117 A C 2.289 179.905 177.584 0.054 0.000 1.176 117 A CA 1.678 53.757 52.037 0.070 0.000 0.631 117 A CB -0.485 18.551 19.000 0.059 0.000 0.814 117 A HN 0.335 nan 8.150 nan 0.000 0.446 118 K N -0.636 119.793 120.400 0.048 0.000 2.147 118 K HA -0.000 4.327 4.320 0.012 0.000 0.205 118 K C 1.625 178.250 176.600 0.041 0.000 1.049 118 K CA 1.180 57.490 56.287 0.039 0.000 0.936 118 K CB -0.281 32.239 32.500 0.033 0.000 0.722 118 K HN 0.468 nan 8.250 nan 0.000 0.446 119 L N 0.669 121.924 121.223 0.053 0.000 2.418 119 L HA -0.030 4.317 4.340 0.012 0.000 0.218 119 L C 0.416 177.320 176.870 0.057 0.000 1.125 119 L CA 0.522 55.396 54.840 0.056 0.000 0.835 119 L CB 0.109 42.210 42.059 0.070 0.000 0.953 119 L HN 0.164 nan 8.230 nan 0.000 0.454 120 N N -0.609 118.126 118.700 0.058 0.000 2.723 120 N HA 0.161 4.909 4.740 0.012 0.000 0.290 120 N C -2.055 173.480 175.510 0.041 0.000 1.882 120 N CA -0.899 52.182 53.050 0.051 0.000 0.851 120 N CB 1.193 39.717 38.487 0.061 0.000 1.234 120 N HN -0.105 nan 8.380 nan 0.000 0.491 121 P HA -0.217 nan 4.420 nan 0.000 0.221 121 P C 1.547 178.862 177.300 0.024 0.000 1.160 121 P CA 1.767 64.883 63.100 0.027 0.000 0.933 121 P CB 0.164 31.878 31.700 0.023 0.000 0.793 122 G N -1.612 107.200 108.800 0.020 0.000 2.572 122 G HA2 -0.013 3.955 3.960 0.012 0.000 0.216 122 G HA3 -0.013 3.955 3.960 0.012 0.000 0.216 122 G C 0.524 175.433 174.900 0.014 0.000 1.133 122 G CA -0.127 44.983 45.100 0.015 0.000 0.791 122 G HN 0.179 nan 8.290 nan 0.000 0.538 123 L N 0.341 121.575 121.223 0.018 0.000 2.483 123 L HA 0.167 4.515 4.340 0.012 0.000 0.276 123 L C 0.639 177.521 176.870 0.020 0.000 1.213 123 L CA 0.126 54.975 54.840 0.015 0.000 0.843 123 L CB 0.863 42.934 42.059 0.020 0.000 1.107 123 L HN 0.061 nan 8.230 nan 0.000 0.487 124 K N 3.921 124.329 120.400 0.012 0.000 2.499 124 K HA 0.275 4.602 4.320 0.012 0.000 0.215 124 K C -1.003 175.609 176.600 0.020 0.000 1.041 124 K CA -0.762 55.535 56.287 0.018 0.000 1.031 124 K CB 0.379 32.885 32.500 0.009 0.000 1.479 124 K HN 0.297 nan 8.250 nan 0.000 0.518 125 L N 4.663 125.912 121.223 0.044 0.000 2.416 125 L HA 0.301 4.649 4.340 0.012 0.000 0.272 125 L C -1.723 175.195 176.870 0.080 0.000 1.161 125 L CA -1.893 52.988 54.840 0.069 0.000 0.845 125 L CB -0.164 41.977 42.059 0.137 0.000 1.119 125 L HN 0.569 nan 8.230 nan 0.000 0.464 126 P HA 0.157 nan 4.420 nan 0.000 0.276 126 P C -0.240 177.149 177.300 0.147 0.000 1.252 126 P CA -0.499 62.653 63.100 0.087 0.000 0.802 126 P CB 0.778 32.512 31.700 0.057 0.000 1.035 127 S N -0.840 114.927 115.700 0.112 0.000 3.149 127 S HA 0.145 4.623 4.470 0.012 0.000 0.228 127 S C 0.455 175.128 174.600 0.121 0.000 1.393 127 S CA -0.490 57.775 58.200 0.109 0.000 1.224 127 S CB -0.649 62.591 63.200 0.066 0.000 1.112 127 S HN 0.454 nan 8.310 nan 0.000 0.502 128 Q N 1.521 121.443 119.800 0.203 0.000 2.306 128 Q HA 0.368 4.715 4.340 0.012 0.000 0.241 128 Q C -0.624 175.481 176.000 0.176 0.000 0.948 128 Q CA -0.285 55.647 55.803 0.215 0.000 0.886 128 Q CB 0.564 29.487 28.738 0.308 0.000 1.227 128 Q HN 0.594 nan 8.270 nan 0.000 0.457 129 N N 1.532 120.293 118.700 0.101 0.000 2.529 129 N HA 0.290 5.037 4.740 0.012 0.000 0.278 129 N C -0.923 174.579 175.510 -0.014 0.000 1.146 129 N CA -0.231 52.820 53.050 0.001 0.000 0.980 129 N CB 0.702 39.191 38.487 0.003 0.000 1.124 129 N HN 0.493 nan 8.380 nan 0.000 0.458 130 I N 1.702 122.140 120.570 -0.219 0.000 2.416 130 I HA 0.248 4.425 4.170 0.012 0.000 0.288 130 I C 0.188 176.239 176.117 -0.111 0.000 1.051 130 I CA -0.373 60.759 61.300 -0.281 0.000 1.375 130 I CB 0.799 38.409 38.000 -0.650 0.000 1.407 130 I HN 0.486 nan 8.210 nan 0.000 0.516 131 A N 7.157 129.976 122.820 -0.002 0.000 2.258 131 A HA 0.591 4.919 4.320 0.012 0.000 0.316 131 A C -0.424 177.097 177.584 -0.105 0.000 1.279 131 A CA -0.481 51.532 52.037 -0.040 0.000 0.876 131 A CB 0.655 19.667 19.000 0.020 0.000 1.170 131 A HN 0.466 nan 8.150 nan 0.000 0.520 132 V N 3.566 123.362 119.914 -0.197 0.000 2.498 132 V HA 0.338 4.465 4.120 0.012 0.000 0.279 132 V C 0.005 175.906 176.094 -0.323 0.000 1.048 132 V CA -0.134 61.976 62.300 -0.316 0.000 0.967 132 V CB 1.347 32.898 31.823 -0.453 0.000 0.988 132 V HN 0.607 nan 8.190 nan 0.000 0.473 133 V N 6.359 126.087 119.914 -0.308 0.000 2.540 133 V HA 0.763 4.890 4.120 0.012 0.000 0.302 133 V C -0.169 175.707 176.094 -0.363 0.000 1.035 133 V CA -0.800 61.251 62.300 -0.415 0.000 0.873 133 V CB 1.844 33.402 31.823 -0.442 0.000 0.992 133 V HN 1.081 nan 8.190 nan 0.000 0.428 134 R N 3.248 123.442 120.500 -0.511 0.000 2.869 134 R HA 0.709 5.057 4.340 0.012 0.000 0.263 134 R C -0.774 175.157 176.300 -0.616 0.000 1.066 134 R CA -1.062 54.630 56.100 -0.679 0.000 0.960 134 R CB 0.725 30.284 30.300 -1.234 0.000 1.221 134 R HN 0.357 nan 8.270 nan 0.000 0.474 135 R N 0.126 120.365 120.500 -0.436 0.000 2.438 135 R HA 0.351 4.698 4.340 0.012 0.000 0.287 135 R C 0.448 176.715 176.300 -0.056 0.000 1.077 135 R CA 0.345 56.347 56.100 -0.164 0.000 1.034 135 R CB 1.285 31.624 30.300 0.066 0.000 0.993 135 R HN 0.924 nan 8.270 nan 0.000 0.459 136 A N 3.005 125.811 122.820 -0.024 0.000 1.935 136 A HA -0.068 4.259 4.320 0.012 0.000 0.214 136 A C 0.581 178.233 177.584 0.113 0.000 1.178 136 A CA 0.897 52.962 52.037 0.047 0.000 0.640 136 A CB -0.107 18.915 19.000 0.037 0.000 0.825 136 A HN 0.785 nan 8.150 nan 0.000 0.447 137 D N -0.379 120.083 120.400 0.103 0.000 2.340 137 D HA 0.388 5.035 4.640 0.012 0.000 0.251 137 D C 0.445 176.840 176.300 0.158 0.000 1.080 137 D CA -0.054 54.015 54.000 0.114 0.000 0.971 137 D CB 0.726 41.575 40.800 0.082 0.000 1.137 137 D HN 0.075 nan 8.370 nan 0.000 0.475 138 G N -0.537 108.349 108.800 0.143 0.000 2.299 138 G HA2 0.355 4.322 3.960 0.012 0.000 0.256 138 G HA3 0.355 4.322 3.960 0.012 0.000 0.256 138 G C -0.189 174.811 174.900 0.166 0.000 1.259 138 G CA -0.198 44.998 45.100 0.160 0.000 0.943 138 G HN 0.443 nan 8.290 nan 0.000 0.479 139 S N 1.185 117.017 115.700 0.221 0.000 2.538 139 S HA 0.605 5.082 4.470 0.012 0.000 0.288 139 S C 1.221 175.977 174.600 0.260 0.000 1.108 139 S CA 0.051 58.390 58.200 0.232 0.000 0.971 139 S CB 1.735 65.093 63.200 0.263 0.000 1.041 139 S HN 0.784 nan 8.310 nan 0.000 0.483 140 G N 2.201 111.127 108.800 0.211 0.000 2.511 140 G HA2 -0.007 3.960 3.960 0.012 0.000 0.217 140 G HA3 -0.007 3.960 3.960 0.012 0.000 0.217 140 G C 1.031 176.098 174.900 0.279 0.000 1.133 140 G CA 1.008 46.229 45.100 0.201 0.000 0.792 140 G HN 0.709 nan 8.290 nan 0.000 0.539 141 T N 0.982 115.715 114.554 0.298 0.000 2.857 141 T HA -0.063 4.295 4.350 0.012 0.000 0.266 141 T C 2.764 177.686 174.700 0.369 0.000 1.048 141 T CA 1.379 63.698 62.100 0.364 0.000 1.139 141 T CB -0.160 68.946 68.868 0.397 0.000 0.874 141 T HN 0.234 nan 8.240 nan 0.000 0.455 142 S N 0.917 116.873 115.700 0.427 0.000 2.419 142 S HA -0.005 4.472 4.470 0.012 0.000 0.233 142 S C 1.544 176.352 174.600 0.346 0.000 1.016 142 S CA 0.613 59.072 58.200 0.432 0.000 0.974 142 S CB -0.368 63.193 63.200 0.601 0.000 0.786 142 S HN 0.558 nan 8.310 nan 0.000 0.492 143 F N 2.011 122.074 119.950 0.188 0.000 2.149 143 F HA -0.029 4.506 4.527 0.013 0.000 0.294 143 F C 2.041 177.898 175.800 0.096 0.000 1.095 143 F CA 0.868 58.941 58.000 0.123 0.000 1.276 143 F CB -0.472 38.585 39.000 0.094 0.000 1.023 143 F HN -0.052 nan 8.300 nan 0.000 0.480 144 V N 0.348 120.378 119.914 0.192 0.000 2.343 144 V HA -0.295 3.833 4.120 0.012 0.000 0.247 144 V C 2.232 178.324 176.094 -0.004 0.000 1.051 144 V CA 2.148 64.490 62.300 0.070 0.000 1.036 144 V CB -1.014 30.925 31.823 0.192 0.000 0.654 144 V HN 0.460 nan 8.190 nan 0.000 0.451 145 F N 1.985 121.850 119.950 -0.142 0.000 2.102 145 F HA -0.217 4.317 4.527 0.012 0.000 0.298 145 F C 2.724 178.353 175.800 -0.285 0.000 1.105 145 F CA 2.190 60.024 58.000 -0.277 0.000 1.239 145 F CB -0.715 37.910 39.000 -0.626 0.000 0.991 145 F HN 0.312 nan 8.300 nan 0.000 0.474 146 T N -3.240 111.167 114.554 -0.246 0.000 2.995 146 T HA -0.078 4.279 4.350 0.012 0.000 0.269 146 T C 2.122 176.641 174.700 -0.302 0.000 1.091 146 T CA 1.256 63.198 62.100 -0.263 0.000 1.128 146 T CB -0.612 68.271 68.868 0.024 0.000 0.891 146 T HN 0.193 nan 8.240 nan 0.000 0.492 147 S N 0.440 115.907 115.700 -0.389 0.000 2.387 147 S HA 0.042 4.520 4.470 0.012 0.000 0.226 147 S C 1.506 175.945 174.600 -0.268 0.000 1.026 147 S CA 0.729 58.698 58.200 -0.385 0.000 0.972 147 S CB -0.494 62.392 63.200 -0.523 0.000 0.814 147 S HN 0.707 nan 8.310 nan 0.000 0.477 148 Y N 2.226 122.293 120.300 -0.388 0.000 2.184 148 Y HA 0.059 4.616 4.550 0.012 0.000 0.290 148 Y C 1.812 177.451 175.900 -0.435 0.000 1.129 148 Y CA 1.104 58.983 58.100 -0.369 0.000 1.144 148 Y CB -0.487 37.748 38.460 -0.375 0.000 0.995 148 Y HN 0.101 nan 8.280 nan 0.000 0.513 149 L N 0.083 120.847 121.223 -0.764 0.000 2.042 149 L HA -0.251 4.096 4.340 0.012 0.000 0.210 149 L C 2.789 179.352 176.870 -0.512 0.000 1.076 149 L CA 1.299 55.607 54.840 -0.887 0.000 0.749 149 L CB -1.073 40.133 42.059 -1.423 0.000 0.893 149 L HN 0.388 nan 8.230 nan 0.000 0.432 150 A N 0.007 122.662 122.820 -0.275 0.000 1.978 150 A HA -0.237 4.091 4.320 0.012 0.000 0.220 150 A C 2.309 179.792 177.584 -0.168 0.000 1.170 150 A CA 1.779 53.776 52.037 -0.066 0.000 0.636 150 A CB -0.336 18.637 19.000 -0.044 0.000 0.810 150 A HN 0.355 nan 8.150 nan 0.000 0.448 151 K N -0.581 119.652 120.400 -0.278 0.000 2.155 151 K HA -0.038 4.290 4.320 0.012 0.000 0.203 151 K C 1.525 177.948 176.600 -0.296 0.000 1.052 151 K CA 1.480 57.609 56.287 -0.263 0.000 0.948 151 K CB -0.103 32.229 32.500 -0.280 0.000 0.728 151 K HN 0.536 nan 8.250 nan 0.000 0.448 152 V N -1.931 117.720 119.914 -0.439 0.000 3.621 152 V HA 0.208 4.336 4.120 0.012 0.000 0.285 152 V C -0.059 175.887 176.094 -0.246 0.000 1.346 152 V CA -0.371 61.700 62.300 -0.380 0.000 1.104 152 V CB -0.135 31.349 31.823 -0.565 0.000 0.913 152 V HN 0.159 nan 8.190 nan 0.000 0.432 153 N N 0.856 119.445 118.700 -0.184 0.000 2.629 153 N HA 0.177 4.924 4.740 0.012 0.000 0.277 153 N C 0.488 175.997 175.510 -0.003 0.000 1.188 153 N CA -0.156 52.850 53.050 -0.073 0.000 0.835 153 N CB 1.998 40.455 38.487 -0.051 0.000 1.420 153 N HN 0.278 nan 8.380 nan 0.000 0.542 154 E N 1.636 121.824 120.200 -0.020 0.000 2.097 154 E HA -0.251 4.106 4.350 0.012 0.000 0.196 154 E C 0.920 177.521 176.600 0.002 0.000 1.000 154 E CA 1.416 57.806 56.400 -0.016 0.000 0.804 154 E CB 0.324 30.008 29.700 -0.027 0.000 0.740 154 E HN 0.742 nan 8.360 nan 0.000 0.454 155 E N -0.069 120.144 120.200 0.021 0.000 2.110 155 E HA -0.193 4.164 4.350 0.012 0.000 0.193 155 E C 1.884 178.493 176.600 0.015 0.000 0.988 155 E CA 0.956 57.363 56.400 0.013 0.000 0.804 155 E CB -0.267 29.451 29.700 0.030 0.000 0.745 155 E HN 0.414 nan 8.360 nan 0.000 0.458 156 W N 2.204 123.454 121.300 -0.084 0.000 2.381 156 W HA -0.172 4.495 4.660 0.012 0.000 0.301 156 W C 2.051 178.494 176.519 -0.127 0.000 1.205 156 W CA 1.742 59.026 57.345 -0.101 0.000 1.285 156 W CB -0.253 29.133 29.460 -0.124 0.000 1.133 156 W HN 0.041 nan 8.180 nan 0.000 0.521 157 K N 0.651 121.100 120.400 0.083 0.000 2.009 157 K HA -0.235 4.093 4.320 0.012 0.000 0.210 157 K C 1.651 178.183 176.600 -0.112 0.000 1.049 157 K CA 2.158 58.437 56.287 -0.013 0.000 0.929 157 K CB -0.509 31.981 32.500 -0.017 0.000 0.714 157 K HN -0.029 nan 8.250 nan 0.000 0.440 158 N N 0.714 119.353 118.700 -0.102 0.000 2.270 158 N HA -0.095 4.653 4.740 0.012 0.000 0.181 158 N C 1.139 176.554 175.510 -0.157 0.000 1.016 158 N CA 1.076 54.060 53.050 -0.111 0.000 0.870 158 N CB -0.230 38.210 38.487 -0.078 0.000 0.979 158 N HN 0.382 nan 8.380 nan 0.000 0.431 159 N N -0.138 118.431 118.700 -0.218 0.000 2.368 159 N HA -0.002 4.746 4.740 0.012 0.000 0.178 159 N C 1.345 176.618 175.510 -0.396 0.000 1.076 159 N CA 0.379 53.273 53.050 -0.261 0.000 0.889 159 N CB 1.178 39.532 38.487 -0.220 0.000 1.040 159 N HN 0.089 nan 8.380 nan 0.000 0.463 160 V N -0.890 118.651 119.914 -0.621 0.000 3.426 160 V HA 0.353 4.481 4.120 0.012 0.000 0.271 160 V C 0.883 176.607 176.094 -0.616 0.000 1.530 160 V CA 0.900 62.743 62.300 -0.762 0.000 1.021 160 V CB 0.044 31.113 31.823 -1.256 0.000 0.824 160 V HN 0.293 nan 8.190 nan 0.000 0.432 161 G N 1.248 109.734 108.800 -0.524 0.000 2.575 161 G HA2 -0.235 3.733 3.960 0.012 0.000 0.267 161 G HA3 -0.235 3.733 3.960 0.012 0.000 0.267 161 G C 0.013 174.870 174.900 -0.072 0.000 1.264 161 G CA 0.220 45.179 45.100 -0.234 0.000 0.935 161 G HN 0.918 nan 8.290 nan 0.000 0.568 162 T N 0.517 115.037 114.554 -0.058 0.000 2.888 162 T HA 0.799 5.157 4.350 0.012 0.000 0.284 162 T C 0.508 175.202 174.700 -0.010 0.000 1.017 162 T CA 0.929 62.998 62.100 -0.052 0.000 1.022 162 T CB 1.535 70.330 68.868 -0.122 0.000 1.013 162 T HN 2.242 nan 8.240 nan 0.000 0.465 163 G N 0.269 109.097 108.800 0.046 0.000 2.340 163 G HA2 0.313 4.281 3.960 0.012 0.000 0.298 163 G HA3 0.313 4.281 3.960 0.012 0.000 0.298 163 G C 0.369 175.443 174.900 0.291 0.000 1.498 163 G CA -0.565 44.652 45.100 0.196 0.000 0.847 163 G HN 0.464 nan 8.290 nan 0.000 0.594 164 S N -0.782 115.104 115.700 0.309 0.000 2.489 164 S HA 0.235 4.713 4.470 0.012 0.000 0.228 164 S C 0.801 175.562 174.600 0.268 0.000 0.995 164 S CA 1.393 59.768 58.200 0.292 0.000 0.934 164 S CB 0.040 63.356 63.200 0.193 0.000 0.771 164 S HN 0.784 nan 8.310 nan 0.000 0.522 165 T N 1.227 115.901 114.554 0.200 0.000 2.993 165 T HA 0.593 4.951 4.350 0.012 0.000 0.312 165 T C -0.747 173.977 174.700 0.040 0.000 1.115 165 T CA -0.661 61.553 62.100 0.190 0.000 1.027 165 T CB 1.986 70.949 68.868 0.158 0.000 1.116 165 T HN 0.083 nan 8.240 nan 0.000 0.464 166 V N -0.083 119.764 119.914 -0.112 0.000 3.182 166 V HA 0.717 4.845 4.120 0.012 0.000 0.308 166 V C -0.900 174.963 176.094 -0.386 0.000 1.240 166 V CA -1.373 60.734 62.300 -0.322 0.000 1.063 166 V CB 2.217 33.705 31.823 -0.558 0.000 1.076 166 V HN 0.781 nan 8.190 nan 0.000 0.446 167 K N 1.407 121.604 120.400 -0.337 0.000 2.219 167 K HA 0.267 4.595 4.320 0.012 0.000 0.280 167 K C -1.259 175.195 176.600 -0.244 0.000 1.104 167 K CA -0.419 55.749 56.287 -0.198 0.000 0.925 167 K CB 0.124 32.542 32.500 -0.138 0.000 1.261 167 K HN 0.713 nan 8.250 nan 0.000 0.445 168 W N 5.765 127.108 121.300 0.072 0.000 2.381 168 W HA 0.129 4.796 4.660 0.012 0.000 0.321 168 W C -1.327 175.240 176.519 0.079 0.000 1.407 168 W CA -1.764 55.666 57.345 0.142 0.000 1.274 168 W CB 0.251 29.847 29.460 0.227 0.000 1.310 168 W HN 0.622 nan 8.180 nan 0.000 0.551 169 P HA -0.131 nan 4.420 nan 0.000 0.216 169 P C -0.264 177.138 177.300 0.171 0.000 1.150 169 P CA 1.619 64.804 63.100 0.142 0.000 0.837 169 P CB 0.117 31.894 31.700 0.127 0.000 0.786 170 I N -7.209 113.508 120.570 0.245 0.000 3.066 170 I HA 0.774 4.951 4.170 0.012 0.000 0.307 170 I C -0.574 175.608 176.117 0.108 0.000 1.366 170 I CA -1.039 60.343 61.300 0.136 0.000 0.972 170 I CB 1.709 39.743 38.000 0.056 0.000 1.307 170 I HN -0.000 nan 8.210 nan 0.000 0.470 171 G N 1.997 110.793 108.800 -0.006 0.000 2.592 171 G HA2 0.144 4.112 3.960 0.012 0.000 0.685 171 G HA3 0.144 4.112 3.960 0.012 0.000 0.685 171 G C -1.335 173.473 174.900 -0.153 0.000 1.278 171 G CA -1.089 43.941 45.100 -0.118 0.000 0.822 171 G HN 0.760 nan 8.290 nan 0.000 0.652 172 L N 0.773 121.831 121.223 -0.275 0.000 2.395 172 L HA 0.651 4.998 4.340 0.012 0.000 0.269 172 L C 1.380 178.008 176.870 -0.402 0.000 1.133 172 L CA -0.166 54.485 54.840 -0.316 0.000 0.812 172 L CB 0.987 42.755 42.059 -0.486 0.000 1.125 172 L HN 0.892 nan 8.230 nan 0.000 0.452 173 G N 0.409 109.077 108.800 -0.220 0.000 2.348 173 G HA2 0.575 4.542 3.960 0.012 0.000 0.312 173 G HA3 0.575 4.542 3.960 0.012 0.000 0.312 173 G C -0.345 174.511 174.900 -0.073 0.000 1.126 173 G CA -0.307 44.692 45.100 -0.169 0.000 0.865 173 G HN 0.784 nan 8.290 nan 0.000 0.474 174 G N 0.460 109.198 108.800 -0.103 0.000 2.542 174 G HA2 0.563 4.531 3.960 0.012 0.000 0.311 174 G HA3 0.563 4.531 3.960 0.012 0.000 0.311 174 G C -0.697 174.205 174.900 0.003 0.000 1.298 174 G CA -0.855 44.277 45.100 0.054 0.000 0.973 174 G HN 0.724 nan 8.290 nan 0.000 0.487 175 K N 1.487 121.912 120.400 0.041 0.000 2.234 175 K HA 0.618 4.945 4.320 0.012 0.000 0.277 175 K C 0.501 177.099 176.600 -0.003 0.000 1.038 175 K CA 0.398 56.698 56.287 0.021 0.000 0.888 175 K CB 0.734 33.256 32.500 0.037 0.000 1.091 175 K HN 1.635 nan 8.250 nan 0.000 0.467 176 G N 3.049 111.839 108.800 -0.017 0.000 2.787 176 G HA2 -0.256 3.712 3.960 0.012 0.000 0.685 176 G HA3 -0.256 3.712 3.960 0.012 0.000 0.685 176 G C 0.122 174.934 174.900 -0.147 0.000 1.437 176 G CA -0.297 44.778 45.100 -0.043 0.000 0.872 176 G HN 0.769 nan 8.290 nan 0.000 0.566 177 N N 0.608 119.137 118.700 -0.285 0.000 2.149 177 N HA -0.150 4.598 4.740 0.012 0.000 0.188 177 N C 2.041 177.262 175.510 -0.481 0.000 1.019 177 N CA 1.971 54.669 53.050 -0.586 0.000 0.857 177 N CB -0.146 37.560 38.487 -1.301 0.000 0.997 177 N HN 0.806 nan 8.380 nan 0.000 0.426 178 D N -0.111 120.144 120.400 -0.241 0.000 2.178 178 D HA -0.089 4.558 4.640 0.012 0.000 0.202 178 D C 1.864 178.172 176.300 0.013 0.000 0.974 178 D CA 1.066 55.095 54.000 0.048 0.000 0.841 178 D CB -0.931 39.972 40.800 0.171 0.000 0.953 178 D HN 0.162 nan 8.370 nan 0.000 0.478 179 G N 1.052 109.841 108.800 -0.019 0.000 2.402 179 G HA2 -0.137 3.830 3.960 0.012 0.000 0.216 179 G HA3 -0.137 3.830 3.960 0.012 0.000 0.216 179 G C 1.897 176.836 174.900 0.064 0.000 1.162 179 G CA 0.581 45.697 45.100 0.027 0.000 0.777 179 G HN 0.307 nan 8.290 nan 0.000 0.539 180 I N 1.277 121.821 120.570 -0.043 0.000 2.315 180 I HA -0.154 4.024 4.170 0.012 0.000 0.248 180 I C 3.274 179.385 176.117 -0.010 0.000 1.117 180 I CA 0.927 62.177 61.300 -0.083 0.000 1.404 180 I CB -0.250 37.566 38.000 -0.307 0.000 1.071 180 I HN 0.265 nan 8.210 nan 0.000 0.419 181 A N 0.871 123.683 122.820 -0.014 0.000 1.902 181 A HA -0.159 4.168 4.320 0.012 0.000 0.217 181 A C 2.539 180.160 177.584 0.061 0.000 1.181 181 A CA 1.821 53.880 52.037 0.037 0.000 0.623 181 A CB -0.704 18.348 19.000 0.087 0.000 0.818 181 A HN 0.432 nan 8.150 nan 0.000 0.443 182 A N -1.647 121.208 122.820 0.058 0.000 1.969 182 A HA 0.027 4.354 4.320 0.012 0.000 0.218 182 A C 1.962 179.566 177.584 0.034 0.000 1.169 182 A CA 1.428 53.480 52.037 0.025 0.000 0.635 182 A CB -0.622 18.369 19.000 -0.016 0.000 0.810 182 A HN 0.459 nan 8.150 nan 0.000 0.445 183 F N 0.055 119.982 119.950 -0.039 0.000 2.084 183 F HA -0.128 4.406 4.527 0.012 0.000 0.296 183 F C 2.502 178.286 175.800 -0.025 0.000 1.111 183 F CA 1.643 59.620 58.000 -0.038 0.000 1.224 183 F CB -0.481 38.482 39.000 -0.062 0.000 0.991 183 F HN 0.030 nan 8.300 nan 0.000 0.471 184 V N -0.012 120.038 119.914 0.226 0.000 2.282 184 V HA -0.388 3.739 4.120 0.012 0.000 0.249 184 V C 2.377 178.527 176.094 0.094 0.000 1.057 184 V CA 2.345 64.722 62.300 0.129 0.000 1.032 184 V CB -0.812 31.057 31.823 0.076 0.000 0.645 184 V HN 0.411 nan 8.190 nan 0.000 0.447 185 Q N 0.450 120.291 119.800 0.069 0.000 2.096 185 Q HA -0.249 4.099 4.340 0.012 0.000 0.204 185 Q C 2.220 178.236 176.000 0.026 0.000 0.982 185 Q CA 2.073 57.896 55.803 0.033 0.000 0.850 185 Q CB -0.059 28.690 28.738 0.018 0.000 0.901 185 Q HN 0.799 nan 8.270 nan 0.000 0.422 186 R N -0.771 119.745 120.500 0.027 0.000 2.317 186 R HA 0.222 4.569 4.340 0.012 0.000 0.208 186 R C -0.164 176.163 176.300 0.045 0.000 0.914 186 R CA 0.001 56.103 56.100 0.004 0.000 1.060 186 R CB 0.243 30.502 30.300 -0.067 0.000 1.015 186 R HN 0.099 nan 8.270 nan 0.000 0.498 187 L N 2.070 123.350 121.223 0.095 0.000 2.406 187 L HA 0.497 4.844 4.340 0.012 0.000 0.270 187 L C -2.645 174.284 176.870 0.098 0.000 0.982 187 L CA -2.513 52.397 54.840 0.117 0.000 0.843 187 L CB 2.698 44.877 42.059 0.200 0.000 1.225 187 L HN -0.140 nan 8.230 nan 0.000 0.412 188 P HA 0.203 nan 4.420 nan 0.000 0.271 188 P C 0.712 178.088 177.300 0.126 0.000 1.226 188 P CA 0.481 63.625 63.100 0.072 0.000 0.765 188 P CB 1.095 32.827 31.700 0.054 0.000 0.835 189 G N 2.359 111.259 108.800 0.166 0.000 2.179 189 G HA2 -0.141 3.827 3.960 0.012 0.000 0.220 189 G HA3 -0.141 3.827 3.960 0.012 0.000 0.220 189 G C 0.391 175.551 174.900 0.434 0.000 0.990 189 G CA -0.096 45.238 45.100 0.389 0.000 0.646 189 G HN 0.805 nan 8.290 nan 0.000 0.517 190 A N 0.101 123.064 122.820 0.238 0.000 2.425 190 A HA 0.696 5.023 4.320 0.012 0.000 0.249 190 A C 0.156 177.886 177.584 0.244 0.000 1.084 190 A CA 0.658 52.809 52.037 0.191 0.000 0.781 190 A CB 0.519 19.594 19.000 0.126 0.000 1.019 190 A HN 1.476 nan 8.150 nan 0.000 0.490 191 I N 1.658 122.354 120.570 0.210 0.000 2.534 191 I HA 0.709 4.887 4.170 0.012 0.000 0.288 191 I C -0.038 176.162 176.117 0.138 0.000 1.077 191 I CA -0.205 61.246 61.300 0.252 0.000 1.051 191 I CB 1.908 40.161 38.000 0.421 0.000 1.234 191 I HN 0.767 nan 8.210 nan 0.000 0.425 192 G N 5.634 114.504 108.800 0.117 0.000 2.696 192 G HA2 0.458 4.425 3.960 0.012 0.000 0.295 192 G HA3 0.458 4.425 3.960 0.012 0.000 0.295 192 G C -1.878 172.986 174.900 -0.059 0.000 1.398 192 G CA -0.618 44.470 45.100 -0.019 0.000 0.920 192 G HN 0.650 nan 8.290 nan 0.000 0.492 193 Y N 0.332 120.486 120.300 -0.244 0.000 2.316 193 Y HA 0.721 5.279 4.550 0.012 0.000 0.331 193 Y C 0.088 175.856 175.900 -0.219 0.000 1.083 193 Y CA -1.436 56.454 58.100 -0.351 0.000 1.206 193 Y CB 1.292 39.173 38.460 -0.966 0.000 1.195 193 Y HN 0.562 nan 8.280 nan 0.000 0.497 194 V N 0.006 119.902 119.914 -0.030 0.000 3.188 194 V HA 0.480 4.607 4.120 0.012 0.000 0.305 194 V C -0.520 175.568 176.094 -0.010 0.000 1.232 194 V CA -1.307 60.944 62.300 -0.082 0.000 1.043 194 V CB 1.861 33.636 31.823 -0.079 0.000 1.068 194 V HN 0.840 nan 8.190 nan 0.000 0.439 195 E N 0.616 120.773 120.200 -0.071 0.000 2.383 195 E HA 0.109 4.467 4.350 0.012 0.000 0.264 195 E C 0.351 176.893 176.600 -0.095 0.000 1.050 195 E CA -0.093 56.193 56.400 -0.190 0.000 0.896 195 E CB 0.920 30.353 29.700 -0.446 0.000 0.982 195 E HN 0.845 nan 8.360 nan 0.000 0.424 196 Y N 4.150 124.226 120.300 -0.374 0.000 2.062 196 Y HA -0.365 4.192 4.550 0.012 0.000 0.276 196 Y C 2.007 177.750 175.900 -0.262 0.000 1.189 196 Y CA 2.826 60.732 58.100 -0.323 0.000 1.130 196 Y CB -0.717 37.566 38.460 -0.296 0.000 0.959 196 Y HN 0.656 nan 8.280 nan 0.000 0.499 197 A N -0.669 121.910 122.820 -0.402 0.000 1.958 197 A HA -0.292 4.035 4.320 0.012 0.000 0.221 197 A C 2.074 179.421 177.584 -0.394 0.000 1.178 197 A CA 2.165 53.924 52.037 -0.462 0.000 0.642 197 A CB -1.593 17.175 19.000 -0.386 0.000 0.816 197 A HN 0.682 nan 8.150 nan 0.000 0.453 198 Y N -0.313 119.841 120.300 -0.242 0.000 2.274 198 Y HA -0.048 4.509 4.550 0.012 0.000 0.290 198 Y C 2.829 178.637 175.900 -0.153 0.000 1.145 198 Y CA 0.828 58.834 58.100 -0.157 0.000 1.203 198 Y CB -0.495 37.898 38.460 -0.110 0.000 0.984 198 Y HN 0.357 nan 8.280 nan 0.000 0.533 199 A N 0.154 122.945 122.820 -0.049 0.000 1.840 199 A HA -0.184 4.144 4.320 0.012 0.000 0.214 199 A C 2.211 179.724 177.584 -0.119 0.000 1.198 199 A CA 1.768 53.782 52.037 -0.040 0.000 0.608 199 A CB -0.673 18.329 19.000 0.003 0.000 0.839 199 A HN 0.363 nan 8.150 nan 0.000 0.443 200 K N -1.004 119.190 120.400 -0.343 0.000 1.991 200 K HA -0.268 4.059 4.320 0.012 0.000 0.212 200 K C 2.285 178.763 176.600 -0.203 0.000 1.049 200 K CA 1.999 58.089 56.287 -0.329 0.000 0.932 200 K CB -0.245 31.869 32.500 -0.642 0.000 0.717 200 K HN 0.338 nan 8.250 nan 0.000 0.441 201 Q N 0.692 120.355 119.800 -0.229 0.000 2.197 201 Q HA -0.098 4.250 4.340 0.012 0.000 0.207 201 Q C 1.141 177.080 176.000 -0.102 0.000 0.984 201 Q CA 1.535 57.239 55.803 -0.164 0.000 0.869 201 Q CB -0.073 28.543 28.738 -0.204 0.000 0.906 201 Q HN 0.374 nan 8.270 nan 0.000 0.426 202 N N 0.260 118.913 118.700 -0.078 0.000 2.270 202 N HA 0.021 4.769 4.740 0.012 0.000 0.198 202 N C -0.598 174.896 175.510 -0.027 0.000 1.117 202 N CA 0.044 53.073 53.050 -0.035 0.000 0.845 202 N CB 0.312 38.798 38.487 -0.000 0.000 0.980 202 N HN 0.238 nan 8.380 nan 0.000 0.486 203 N N 0.946 119.624 118.700 -0.038 0.000 2.725 203 N HA -0.180 4.567 4.740 0.012 0.000 0.251 203 N C -0.828 174.675 175.510 -0.011 0.000 1.031 203 N CA 0.666 53.700 53.050 -0.026 0.000 0.720 203 N CB -1.357 37.112 38.487 -0.029 0.000 0.930 203 N HN 0.379 nan 8.380 nan 0.000 0.543 204 L N 0.264 121.495 121.223 0.013 0.000 2.307 204 L HA 0.593 4.940 4.340 0.012 0.000 0.282 204 L C 1.049 177.947 176.870 0.048 0.000 1.051 204 L CA -0.677 54.181 54.840 0.030 0.000 0.804 204 L CB 1.396 43.488 42.059 0.054 0.000 1.197 204 L HN 0.166 nan 8.230 nan 0.000 0.431 205 A N 3.139 125.942 122.820 -0.028 0.000 2.407 205 A HA 0.492 4.820 4.320 0.012 0.000 0.248 205 A C -0.898 176.654 177.584 -0.054 0.000 1.082 205 A CA 0.015 51.965 52.037 -0.147 0.000 0.785 205 A CB 0.103 19.004 19.000 -0.166 0.000 1.020 205 A HN 0.627 nan 8.150 nan 0.000 0.489 206 Y N -0.612 119.707 120.300 0.031 0.000 2.634 206 Y HA 0.787 5.345 4.550 0.013 0.000 0.340 206 Y C 0.315 176.269 175.900 0.089 0.000 1.058 206 Y CA -0.634 57.514 58.100 0.079 0.000 1.081 206 Y CB 0.645 39.178 38.460 0.121 0.000 1.295 206 Y HN 0.735 nan 8.280 nan 0.000 0.487 207 T N -1.239 113.528 114.554 0.355 0.000 2.936 207 T HA 0.572 4.930 4.350 0.012 0.000 0.282 207 T C -0.687 174.273 174.700 0.433 0.000 1.003 207 T CA -1.008 61.263 62.100 0.286 0.000 1.005 207 T CB 1.373 70.396 68.868 0.259 0.000 1.097 207 T HN 0.692 nan 8.240 nan 0.000 0.532 208 K N 0.494 121.089 120.400 0.325 0.000 2.106 208 K HA 0.683 5.011 4.320 0.012 0.000 0.246 208 K C -0.649 176.126 176.600 0.291 0.000 0.987 208 K CA -0.808 55.708 56.287 0.381 0.000 0.904 208 K CB 1.209 33.849 32.500 0.233 0.000 1.071 208 K HN 0.482 nan 8.250 nan 0.000 0.453 209 L N 1.482 122.811 121.223 0.176 0.000 2.309 209 L HA 0.477 4.824 4.340 0.012 0.000 0.261 209 L C -0.593 176.240 176.870 -0.062 0.000 1.021 209 L CA -1.329 53.471 54.840 -0.067 0.000 0.823 209 L CB 1.472 43.252 42.059 -0.465 0.000 1.366 209 L HN 0.376 nan 8.230 nan 0.000 0.423 210 I N 1.045 121.585 120.570 -0.051 0.000 2.342 210 I HA 0.151 4.329 4.170 0.012 0.000 0.291 210 I C 0.683 176.763 176.117 -0.063 0.000 1.010 210 I CA 0.007 61.291 61.300 -0.026 0.000 1.308 210 I CB 1.296 39.297 38.000 0.001 0.000 1.400 210 I HN 0.674 nan 8.210 nan 0.000 0.488 211 S N 4.978 120.649 115.700 -0.048 0.000 2.596 211 S HA 0.309 4.787 4.470 0.012 0.000 0.260 211 S C 1.352 175.937 174.600 -0.026 0.000 1.336 211 S CA -0.032 58.136 58.200 -0.052 0.000 0.993 211 S CB 1.025 64.214 63.200 -0.017 0.000 0.923 211 S HN 0.712 nan 8.310 nan 0.000 0.567 212 A N 0.653 123.462 122.820 -0.019 0.000 1.940 212 A HA -0.094 4.233 4.320 0.012 0.000 0.219 212 A C 1.584 179.160 177.584 -0.013 0.000 1.176 212 A CA 1.732 53.761 52.037 -0.013 0.000 0.631 212 A CB -1.049 17.944 19.000 -0.011 0.000 0.814 212 A HN 0.838 nan 8.150 nan 0.000 0.446 213 D N -1.395 119.001 120.400 -0.008 0.000 2.378 213 D HA 0.232 4.880 4.640 0.012 0.000 0.227 213 D C 1.410 177.708 176.300 -0.003 0.000 1.012 213 D CA 1.236 55.234 54.000 -0.004 0.000 0.905 213 D CB -0.058 40.743 40.800 0.002 0.000 0.895 213 D HN 0.636 nan 8.370 nan 0.000 0.532 214 G N 0.064 108.861 108.800 -0.005 0.000 2.175 214 G HA2 -0.238 3.730 3.960 0.012 0.000 0.244 214 G HA3 -0.238 3.730 3.960 0.012 0.000 0.244 214 G C 0.289 175.192 174.900 0.006 0.000 0.982 214 G CA -0.231 44.868 45.100 -0.001 0.000 0.641 214 G HN 0.215 nan 8.290 nan 0.000 0.527 215 K N 1.249 121.655 120.400 0.009 0.000 2.164 215 K HA 0.476 4.804 4.320 0.012 0.000 0.258 215 K C -2.595 174.020 176.600 0.025 0.000 0.951 215 K CA -1.886 54.411 56.287 0.018 0.000 0.844 215 K CB 2.693 35.205 32.500 0.020 0.000 1.099 215 K HN 0.125 nan 8.250 nan 0.000 0.435 216 P HA 0.059 nan 4.420 nan 0.000 0.276 216 P C -0.393 176.954 177.300 0.079 0.000 1.230 216 P CA -0.307 62.826 63.100 0.055 0.000 0.776 216 P CB 0.862 32.598 31.700 0.060 0.000 0.888 217 V N -0.031 119.956 119.914 0.123 0.000 2.823 217 V HA 0.612 4.739 4.120 0.012 0.000 0.312 217 V C -0.043 176.240 176.094 0.316 0.000 1.072 217 V CA -0.890 61.520 62.300 0.183 0.000 0.937 217 V CB 1.770 33.709 31.823 0.195 0.000 1.013 217 V HN 0.432 nan 8.190 nan 0.000 0.430 218 S N 3.748 119.563 115.700 0.192 0.000 2.585 218 S HA 0.620 5.097 4.470 0.012 0.000 0.277 218 S C -2.535 171.959 174.600 -0.176 0.000 1.241 218 S CA -0.900 57.362 58.200 0.104 0.000 1.041 218 S CB 1.354 64.563 63.200 0.015 0.000 0.987 218 S HN 0.888 nan 8.310 nan 0.000 0.512 219 P HA 0.278 nan 4.420 nan 0.000 0.293 219 P C -0.792 175.644 177.300 -1.439 0.000 1.313 219 P CA -0.240 61.949 63.100 -1.519 0.000 0.787 219 P CB 0.816 31.311 31.700 -2.009 0.000 0.910 220 T N -1.084 112.522 114.554 -1.579 0.000 2.792 220 T HA 0.199 4.556 4.350 0.012 0.000 0.303 220 T C 0.908 174.618 174.700 -1.651 0.000 1.310 220 T CA -0.616 60.729 62.100 -1.259 0.000 1.007 220 T CB 1.663 70.171 68.868 -0.600 0.000 1.335 220 T HN 0.277 nan 8.240 nan 0.000 0.504 221 E N 0.787 120.446 120.200 -0.902 0.000 2.058 221 E HA -0.214 4.143 4.350 0.012 0.000 0.194 221 E C 1.391 177.803 176.600 -0.312 0.000 0.997 221 E CA 2.095 58.201 56.400 -0.490 0.000 0.801 221 E CB -0.238 29.381 29.700 -0.135 0.000 0.746 221 E HN 0.778 nan 8.360 nan 0.000 0.450 222 E N 0.506 120.552 120.200 -0.258 0.000 2.153 222 E HA -0.115 4.243 4.350 0.012 0.000 0.194 222 E C 1.841 178.377 176.600 -0.107 0.000 0.988 222 E CA 1.136 57.463 56.400 -0.122 0.000 0.811 222 E CB -0.115 29.527 29.700 -0.096 0.000 0.746 222 E HN 0.259 nan 8.360 nan 0.000 0.466 223 N N -0.301 118.254 118.700 -0.241 0.000 2.331 223 N HA -0.062 4.686 4.740 0.012 0.000 0.180 223 N C 1.098 176.674 175.510 0.110 0.000 1.019 223 N CA 0.643 53.637 53.050 -0.094 0.000 0.881 223 N CB -0.065 38.343 38.487 -0.132 0.000 0.972 223 N HN 0.112 nan 8.380 nan 0.000 0.435 224 F N 1.367 121.321 119.950 0.006 0.000 2.113 224 F HA 0.089 4.624 4.527 0.013 0.000 0.297 224 F C 2.411 178.272 175.800 0.101 0.000 1.103 224 F CA 0.277 58.312 58.000 0.058 0.000 1.248 224 F CB -1.264 37.720 39.000 -0.028 0.000 0.999 224 F HN -0.021 nan 8.300 nan 0.000 0.475 225 A N 0.271 123.249 122.820 0.263 0.000 1.972 225 A HA -0.195 4.132 4.320 0.012 0.000 0.219 225 A C 2.134 179.820 177.584 0.171 0.000 1.169 225 A CA 1.772 53.931 52.037 0.203 0.000 0.635 225 A CB -0.790 18.293 19.000 0.138 0.000 0.810 225 A HN 0.335 nan 8.150 nan 0.000 0.446 226 N N 0.559 119.342 118.700 0.139 0.000 2.120 226 N HA -0.101 4.646 4.740 0.012 0.000 0.188 226 N C 1.872 177.456 175.510 0.122 0.000 1.024 226 N CA 1.532 54.648 53.050 0.111 0.000 0.852 226 N CB -0.613 37.924 38.487 0.084 0.000 1.003 226 N HN 0.453 nan 8.380 nan 0.000 0.424 227 A N 0.589 123.505 122.820 0.160 0.000 2.024 227 A HA 0.006 4.333 4.320 0.012 0.000 0.220 227 A C 2.084 179.734 177.584 0.109 0.000 1.164 227 A CA 1.835 53.954 52.037 0.137 0.000 0.643 227 A CB -0.484 18.626 19.000 0.184 0.000 0.806 227 A HN 0.325 nan 8.150 nan 0.000 0.451 228 A N -0.896 122.014 122.820 0.151 0.000 2.238 228 A HA 0.163 4.490 4.320 0.012 0.000 0.210 228 A C 1.788 179.452 177.584 0.135 0.000 1.179 228 A CA 0.664 52.793 52.037 0.153 0.000 0.827 228 A CB -0.203 18.996 19.000 0.331 0.000 0.856 228 A HN 0.496 nan 8.150 nan 0.000 0.488 229 K N -0.265 120.205 120.400 0.117 0.000 2.211 229 K HA -0.120 4.208 4.320 0.012 0.000 0.204 229 K C 1.531 178.166 176.600 0.057 0.000 1.047 229 K CA 1.203 57.552 56.287 0.104 0.000 0.935 229 K CB -0.143 32.406 32.500 0.083 0.000 0.728 229 K HN 0.439 nan 8.250 nan 0.000 0.452 230 G N 0.382 109.189 108.800 0.010 0.000 3.284 230 G HA2 0.232 4.200 3.960 0.012 0.000 0.236 230 G HA3 0.232 4.200 3.960 0.012 0.000 0.236 230 G C -0.019 174.821 174.900 -0.100 0.000 1.158 230 G CA -0.193 44.891 45.100 -0.026 0.000 0.774 230 G HN 0.217 nan 8.290 nan 0.000 0.545 231 A N 0.574 123.279 122.820 -0.193 0.000 2.409 231 A HA 0.438 4.765 4.320 0.012 0.000 0.267 231 A C -0.397 176.916 177.584 -0.450 0.000 1.127 231 A CA -0.334 51.422 52.037 -0.467 0.000 0.795 231 A CB 0.496 18.938 19.000 -0.930 0.000 1.061 231 A HN 0.076 nan 8.150 nan 0.000 0.502 232 D N 2.905 123.120 120.400 -0.307 0.000 2.522 232 D HA 0.203 4.851 4.640 0.012 0.000 0.218 232 D C 0.449 176.710 176.300 -0.064 0.000 1.149 232 D CA -0.345 53.580 54.000 -0.124 0.000 0.981 232 D CB -0.103 40.658 40.800 -0.066 0.000 1.041 232 D HN 0.610 nan 8.370 nan 0.000 0.518 233 W N 1.460 122.799 121.300 0.064 0.000 2.425 233 W HA -0.151 4.515 4.660 0.011 0.000 0.277 233 W C 2.530 179.066 176.519 0.028 0.000 1.231 233 W CA 0.715 58.118 57.345 0.097 0.000 1.248 233 W CB -0.402 29.149 29.460 0.152 0.000 1.117 233 W HN 0.384 nan 8.180 nan 0.000 0.568 234 S N 0.264 116.091 115.700 0.213 0.000 2.469 234 S HA -0.134 4.344 4.470 0.012 0.000 0.238 234 S C 1.565 176.174 174.600 0.016 0.000 0.998 234 S CA 1.031 59.285 58.200 0.091 0.000 0.957 234 S CB -0.302 62.939 63.200 0.068 0.000 0.764 234 S HN 0.336 nan 8.310 nan 0.000 0.514 235 K N 0.237 120.646 120.400 0.015 0.000 2.137 235 K HA 0.153 4.480 4.320 0.012 0.000 0.202 235 K C 0.603 177.166 176.600 -0.061 0.000 1.052 235 K CA 1.009 57.280 56.287 -0.026 0.000 0.961 235 K CB 0.126 32.611 32.500 -0.025 0.000 0.741 235 K HN 0.437 nan 8.250 nan 0.000 0.452 236 T N -1.864 112.665 114.554 -0.043 0.000 2.927 236 T HA 0.191 4.549 4.350 0.012 0.000 0.350 236 T C -0.792 173.980 174.700 0.120 0.000 1.746 236 T CA -0.725 61.323 62.100 -0.087 0.000 1.081 236 T CB 0.228 69.074 68.868 -0.036 0.000 1.551 236 T HN -0.116 nan 8.240 nan 0.000 0.489 237 F N 1.869 121.970 119.950 0.251 0.000 2.367 237 F HA 0.377 4.912 4.527 0.013 0.000 0.298 237 F C 2.235 178.332 175.800 0.495 0.000 1.094 237 F CA 0.583 58.854 58.000 0.452 0.000 1.409 237 F CB -0.508 38.718 39.000 0.377 0.000 1.064 237 F HN 0.691 nan 8.300 nan 0.000 0.528 238 A N 1.395 124.457 122.820 0.403 0.000 3.048 238 A HA 0.123 4.450 4.320 0.012 0.000 0.264 238 A C 0.332 178.042 177.584 0.210 0.000 1.796 238 A CA -0.196 51.992 52.037 0.253 0.000 1.445 238 A CB -1.018 17.967 19.000 -0.025 0.000 1.074 238 A HN 0.049 nan 8.150 nan 0.000 0.621 239 Q N 1.115 121.065 119.800 0.250 0.000 2.279 239 Q HA 0.130 4.478 4.340 0.012 0.000 0.256 239 Q C -0.734 175.305 176.000 0.066 0.000 0.937 239 Q CA -0.140 55.664 55.803 0.001 0.000 0.933 239 Q CB 1.506 30.004 28.738 -0.399 0.000 1.189 239 Q HN 0.650 nan 8.270 nan 0.000 0.417 240 D N 3.086 123.503 120.400 0.028 0.000 2.325 240 D HA 0.125 4.773 4.640 0.012 0.000 0.251 240 D C -0.034 176.274 176.300 0.014 0.000 1.196 240 D CA -0.128 53.907 54.000 0.058 0.000 0.866 240 D CB 0.486 41.309 40.800 0.039 0.000 1.101 240 D HN 0.446 nan 8.370 nan 0.000 0.476 241 L N 3.167 124.418 121.223 0.047 0.000 2.910 241 L HA 0.181 4.529 4.340 0.012 0.000 0.252 241 L C 0.799 177.699 176.870 0.049 0.000 1.195 241 L CA -0.332 54.533 54.840 0.041 0.000 1.003 241 L CB 0.017 42.125 42.059 0.081 0.000 1.328 241 L HN 0.392 nan 8.230 nan 0.000 0.540 242 T N -3.527 111.053 114.554 0.042 0.000 2.845 242 T HA 0.243 4.600 4.350 0.012 0.000 0.288 242 T C 0.756 175.495 174.700 0.064 0.000 0.980 242 T CA -0.425 61.707 62.100 0.053 0.000 1.071 242 T CB 1.315 70.230 68.868 0.079 0.000 0.941 242 T HN 0.201 nan 8.240 nan 0.000 0.487 243 N N 1.561 120.318 118.700 0.095 0.000 2.727 243 N HA -0.168 4.579 4.740 0.012 0.000 0.249 243 N C -0.389 175.131 175.510 0.016 0.000 1.048 243 N CA 0.554 53.651 53.050 0.080 0.000 0.714 243 N CB -0.745 37.783 38.487 0.069 0.000 0.959 243 N HN 0.701 nan 8.380 nan 0.000 0.544 244 Q N 0.326 120.132 119.800 0.010 0.000 2.354 244 Q HA 0.232 4.579 4.340 0.012 0.000 0.244 244 Q C 0.461 176.463 176.000 0.003 0.000 0.969 244 Q CA 0.119 55.924 55.803 0.004 0.000 0.885 244 Q CB 0.714 29.458 28.738 0.011 0.000 1.241 244 Q HN 0.293 nan 8.270 nan 0.000 0.461 245 K N 0.049 120.449 120.400 -0.001 0.000 2.126 245 K HA 0.616 4.943 4.320 0.012 0.000 0.257 245 K C 0.100 176.706 176.600 0.010 0.000 1.007 245 K CA -0.030 56.257 56.287 0.001 0.000 0.928 245 K CB 0.794 33.291 32.500 -0.005 0.000 1.013 245 K HN 0.828 nan 8.250 nan 0.000 0.473 246 G N 1.171 109.979 108.800 0.012 0.000 2.335 246 G HA2 -0.071 3.897 3.960 0.012 0.000 0.592 246 G HA3 -0.071 3.897 3.960 0.012 0.000 0.592 246 G C -1.618 173.296 174.900 0.024 0.000 1.442 246 G CA -1.018 44.094 45.100 0.020 0.000 0.976 246 G HN 0.483 nan 8.290 nan 0.000 0.652 247 E N 0.857 121.071 120.200 0.025 0.000 2.384 247 E HA 0.423 4.781 4.350 0.012 0.000 0.266 247 E C 0.628 177.249 176.600 0.035 0.000 1.012 247 E CA 0.807 57.222 56.400 0.025 0.000 0.901 247 E CB 0.336 30.048 29.700 0.021 0.000 0.967 247 E HN 0.522 nan 8.360 nan 0.000 0.435 248 D N 1.678 122.101 120.400 0.039 0.000 2.737 248 D HA -0.242 4.406 4.640 0.012 0.000 0.233 248 D C -0.955 175.394 176.300 0.081 0.000 1.155 248 D CA 1.135 55.167 54.000 0.053 0.000 0.667 248 D CB -1.332 39.487 40.800 0.032 0.000 1.060 248 D HN 0.422 nan 8.370 nan 0.000 0.427 249 A N 0.660 123.528 122.820 0.080 0.000 2.343 249 A HA 0.228 4.556 4.320 0.012 0.000 0.305 249 A C 0.385 178.053 177.584 0.141 0.000 1.308 249 A CA -0.551 51.550 52.037 0.108 0.000 0.949 249 A CB 0.226 19.266 19.000 0.065 0.000 1.148 249 A HN 0.386 nan 8.150 nan 0.000 0.545 250 W N 6.838 128.167 121.300 0.049 0.000 2.322 250 W HA 0.108 4.775 4.660 0.012 0.000 0.328 250 W C -1.891 174.647 176.519 0.032 0.000 1.395 250 W CA -1.542 55.839 57.345 0.060 0.000 1.267 250 W CB 1.030 30.608 29.460 0.197 0.000 1.259 250 W HN 0.611 nan 8.180 nan 0.000 0.560 251 P HA -0.102 nan 4.420 nan 0.000 0.223 251 P C 0.458 177.393 177.300 -0.609 0.000 1.151 251 P CA 1.352 64.128 63.100 -0.539 0.000 0.787 251 P CB 0.368 31.762 31.700 -0.510 0.000 0.788 252 I N 0.290 120.361 120.570 -0.832 0.000 2.523 252 I HA 0.232 4.409 4.170 0.012 0.000 0.281 252 I C -0.120 176.077 176.117 0.133 0.000 1.126 252 I CA -0.201 60.884 61.300 -0.358 0.000 1.187 252 I CB 0.503 38.285 38.000 -0.362 0.000 1.478 252 I HN -0.265 nan 8.210 nan 0.000 0.522 253 T N 2.177 116.811 114.554 0.133 0.000 2.918 253 T HA 0.595 4.952 4.350 0.012 0.000 0.286 253 T C -0.366 174.421 174.700 0.145 0.000 1.026 253 T CA -0.632 61.577 62.100 0.181 0.000 1.031 253 T CB 2.311 71.328 68.868 0.247 0.000 1.046 253 T HN 0.434 nan 8.240 nan 0.000 0.479 254 S N 0.460 116.259 115.700 0.163 0.000 2.537 254 S HA 0.595 5.072 4.470 0.012 0.000 0.271 254 S C -0.476 174.165 174.600 0.069 0.000 1.148 254 S CA -0.629 57.629 58.200 0.097 0.000 0.868 254 S CB 1.926 65.123 63.200 -0.004 0.000 1.115 254 S HN 0.754 nan 8.310 nan 0.000 0.461 255 T N 1.056 115.604 114.554 -0.011 0.000 2.867 255 T HA 0.755 5.113 4.350 0.012 0.000 0.286 255 T C -0.411 174.029 174.700 -0.433 0.000 1.022 255 T CA -0.012 62.020 62.100 -0.113 0.000 0.933 255 T CB 1.411 70.263 68.868 -0.025 0.000 1.280 255 T HN 0.766 nan 8.240 nan 0.000 0.566 256 T N 0.684 114.894 114.554 -0.573 0.000 2.982 256 T HA 0.636 4.994 4.350 0.012 0.000 0.321 256 T C -1.847 172.481 174.700 -0.621 0.000 1.229 256 T CA -0.610 61.170 62.100 -0.532 0.000 1.044 256 T CB 0.380 69.076 68.868 -0.287 0.000 1.184 256 T HN 0.388 nan 8.240 nan 0.000 0.477 257 F N 3.340 123.232 119.950 -0.097 0.000 2.523 257 F HA 0.731 5.266 4.527 0.013 0.000 0.329 257 F C 0.212 175.844 175.800 -0.280 0.000 1.061 257 F CA -1.292 56.578 58.000 -0.216 0.000 0.967 257 F CB 1.174 40.057 39.000 -0.195 0.000 1.218 257 F HN 0.263 nan 8.300 nan 0.000 0.480 258 I N 3.129 123.411 120.570 -0.481 0.000 2.404 258 I HA 0.376 4.553 4.170 0.012 0.000 0.293 258 I C -0.696 175.178 176.117 -0.406 0.000 0.992 258 I CA -0.625 60.304 61.300 -0.618 0.000 1.149 258 I CB 1.551 38.651 38.000 -1.501 0.000 1.315 258 I HN 0.425 nan 8.210 nan 0.000 0.446 259 L N 7.441 128.622 121.223 -0.071 0.000 2.305 259 L HA 0.619 4.966 4.340 0.012 0.000 0.284 259 L C -0.216 176.725 176.870 0.118 0.000 1.013 259 L CA -0.493 54.355 54.840 0.013 0.000 0.819 259 L CB 1.573 43.632 42.059 0.001 0.000 1.227 259 L HN 0.509 nan 8.230 nan 0.000 0.417 260 I N -2.135 118.544 120.570 0.181 0.000 2.865 260 I HA 0.485 4.662 4.170 0.012 0.000 0.302 260 I C -0.507 175.699 176.117 0.148 0.000 1.140 260 I CA -0.917 60.509 61.300 0.210 0.000 1.021 260 I CB 2.018 40.199 38.000 0.302 0.000 1.233 260 I HN 0.415 nan 8.210 nan 0.000 0.427 261 H N 3.422 122.598 119.070 0.176 0.000 2.764 261 H HA 0.213 4.775 4.556 0.011 0.000 0.341 261 H C 0.192 175.604 175.328 0.140 0.000 1.072 261 H CA 0.136 56.270 56.048 0.143 0.000 1.444 261 H CB 1.900 31.723 29.762 0.103 0.000 1.458 261 H HN 0.636 nan 8.280 nan 0.000 0.572 262 K N 1.085 121.637 120.400 0.253 0.000 2.097 262 K HA -0.107 4.221 4.320 0.012 0.000 0.205 262 K C 0.394 177.074 176.600 0.132 0.000 1.050 262 K CA 0.953 57.345 56.287 0.176 0.000 0.938 262 K CB 0.225 32.824 32.500 0.164 0.000 0.718 262 K HN 0.427 nan 8.250 nan 0.000 0.442 263 D N 1.691 122.176 120.400 0.141 0.000 2.456 263 D HA 0.010 4.658 4.640 0.012 0.000 0.219 263 D C -0.715 175.630 176.300 0.075 0.000 1.126 263 D CA -0.192 53.860 54.000 0.087 0.000 0.890 263 D CB 0.531 41.369 40.800 0.065 0.000 1.025 263 D HN -0.132 nan 8.370 nan 0.000 0.511 264 Q N 3.049 122.889 119.800 0.068 0.000 2.307 264 Q HA 0.057 4.404 4.340 0.012 0.000 0.261 264 Q C 1.145 177.161 176.000 0.026 0.000 1.051 264 Q CA 0.035 55.872 55.803 0.057 0.000 0.911 264 Q CB 1.278 30.049 28.738 0.055 0.000 1.227 264 Q HN 0.615 nan 8.270 nan 0.000 0.418 265 K N 1.696 122.099 120.400 0.005 0.000 2.103 265 K HA -0.042 4.285 4.320 0.012 0.000 0.204 265 K C 0.077 176.679 176.600 0.004 0.000 1.052 265 K CA 1.089 57.371 56.287 -0.008 0.000 0.945 265 K CB 0.232 32.712 32.500 -0.034 0.000 0.722 265 K HN 0.132 nan 8.250 nan 0.000 0.443 266 K N 1.385 121.793 120.400 0.013 0.000 2.459 266 K HA 0.213 4.541 4.320 0.012 0.000 0.218 266 K C -2.480 174.136 176.600 0.028 0.000 1.067 266 K CA -1.902 54.396 56.287 0.018 0.000 1.045 266 K CB 1.649 34.162 32.500 0.021 0.000 1.623 266 K HN -0.104 nan 8.250 nan 0.000 0.509 267 P HA -0.261 nan 4.420 nan 0.000 0.221 267 P C 1.118 178.432 177.300 0.023 0.000 1.145 267 P CA 1.140 64.254 63.100 0.024 0.000 0.795 267 P CB 0.275 31.986 31.700 0.019 0.000 0.775 268 E N -0.411 119.802 120.200 0.022 0.000 2.158 268 E HA -0.160 4.197 4.350 0.012 0.000 0.191 268 E C 1.604 178.222 176.600 0.029 0.000 0.982 268 E CA 1.072 57.485 56.400 0.020 0.000 0.823 268 E CB -0.914 28.794 29.700 0.013 0.000 0.766 268 E HN 0.264 nan 8.360 nan 0.000 0.468 269 Q N 0.826 120.649 119.800 0.039 0.000 2.083 269 Q HA 0.022 4.370 4.340 0.012 0.000 0.198 269 Q C 2.344 178.388 176.000 0.074 0.000 0.969 269 Q CA 1.528 57.367 55.803 0.060 0.000 0.838 269 Q CB -0.719 28.060 28.738 0.067 0.000 0.900 269 Q HN 0.490 nan 8.270 nan 0.000 0.436 270 G N 0.637 109.474 108.800 0.062 0.000 2.459 270 G HA2 -0.271 3.696 3.960 0.012 0.000 0.217 270 G HA3 -0.271 3.696 3.960 0.012 0.000 0.217 270 G C 1.511 176.409 174.900 -0.004 0.000 1.183 270 G CA 1.572 46.699 45.100 0.045 0.000 0.776 270 G HN 0.324 nan 8.290 nan 0.000 0.552 271 T N 1.003 115.558 114.554 0.003 0.000 2.684 271 T HA -0.095 4.262 4.350 0.012 0.000 0.267 271 T C 2.249 176.953 174.700 0.007 0.000 1.036 271 T CA 1.515 63.614 62.100 -0.001 0.000 1.148 271 T CB -0.165 68.716 68.868 0.021 0.000 0.863 271 T HN 0.280 nan 8.240 nan 0.000 0.436 272 E N 0.623 120.844 120.200 0.034 0.000 2.150 272 E HA -0.056 4.301 4.350 0.012 0.000 0.193 272 E C 2.483 179.127 176.600 0.074 0.000 0.985 272 E CA 0.589 57.026 56.400 0.062 0.000 0.814 272 E CB -0.484 29.252 29.700 0.060 0.000 0.752 272 E HN 0.336 nan 8.360 nan 0.000 0.466 273 V N 1.992 121.950 119.914 0.072 0.000 2.255 273 V HA -0.266 3.862 4.120 0.012 0.000 0.247 273 V C 2.571 178.693 176.094 0.046 0.000 1.051 273 V CA 1.527 63.901 62.300 0.123 0.000 1.018 273 V CB -0.621 31.317 31.823 0.192 0.000 0.641 273 V HN 0.218 nan 8.190 nan 0.000 0.445 274 L N -0.586 120.508 121.223 -0.214 0.000 2.012 274 L HA -0.242 4.106 4.340 0.012 0.000 0.210 274 L C 2.625 179.297 176.870 -0.329 0.000 1.073 274 L CA 1.883 56.321 54.840 -0.669 0.000 0.748 274 L CB -0.779 40.701 42.059 -0.965 0.000 0.891 274 L HN 0.308 nan 8.230 nan 0.000 0.431 275 K N -0.497 119.863 120.400 -0.068 0.000 2.063 275 K HA -0.234 4.094 4.320 0.012 0.000 0.208 275 K C 2.079 178.701 176.600 0.036 0.000 1.048 275 K CA 1.701 58.036 56.287 0.081 0.000 0.928 275 K CB -0.307 32.279 32.500 0.143 0.000 0.713 275 K HN 0.109 nan 8.250 nan 0.000 0.442 276 F N 0.795 120.587 119.950 -0.264 0.000 2.102 276 F HA -0.171 4.363 4.527 0.012 0.000 0.298 276 F C 1.692 177.064 175.800 -0.713 0.000 1.105 276 F CA 1.392 58.939 58.000 -0.753 0.000 1.239 276 F CB -0.378 38.116 39.000 -0.842 0.000 0.991 276 F HN -0.116 nan 8.300 nan 0.000 0.474 277 F N 0.557 120.193 119.950 -0.523 0.000 2.234 277 F HA -0.110 4.425 4.527 0.013 0.000 0.299 277 F C 2.349 177.846 175.800 -0.505 0.000 1.087 277 F CA 1.581 59.181 58.000 -0.666 0.000 1.340 277 F CB -0.897 37.921 39.000 -0.303 0.000 1.031 277 F HN -0.004 nan 8.300 nan 0.000 0.500 278 D N -0.872 119.562 120.400 0.057 0.000 2.117 278 D HA -0.243 4.404 4.640 0.012 0.000 0.198 278 D C 1.999 178.323 176.300 0.040 0.000 0.982 278 D CA 1.090 55.248 54.000 0.264 0.000 0.828 278 D CB -0.391 40.657 40.800 0.415 0.000 0.967 278 D HN 0.389 nan 8.370 nan 0.000 0.464 279 W N 1.357 122.485 121.300 -0.286 0.000 2.358 279 W HA -0.129 4.538 4.660 0.011 0.000 0.303 279 W C 2.155 178.333 176.519 -0.568 0.000 1.208 279 W CA 2.244 59.395 57.345 -0.323 0.000 1.274 279 W CB -0.322 28.962 29.460 -0.293 0.000 1.138 279 W HN -0.017 nan 8.180 nan 0.000 0.515 280 A N -0.432 121.941 122.820 -0.746 0.000 1.933 280 A HA -0.208 4.120 4.320 0.012 0.000 0.218 280 A C 1.729 178.714 177.584 -0.999 0.000 1.175 280 A CA 1.751 52.920 52.037 -1.446 0.000 0.628 280 A CB -1.342 16.373 19.000 -2.141 0.000 0.814 280 A HN 0.506 nan 8.150 nan 0.000 0.444 281 Y N 0.123 120.106 120.300 -0.528 0.000 2.220 281 Y HA -0.059 4.498 4.550 0.012 0.000 0.291 281 Y C 2.370 178.084 175.900 -0.310 0.000 1.129 281 Y CA 1.332 59.241 58.100 -0.319 0.000 1.161 281 Y CB -0.347 37.994 38.460 -0.198 0.000 0.997 281 Y HN 0.246 nan 8.280 nan 0.000 0.522 282 K N -0.871 119.438 120.400 -0.150 0.000 2.057 282 K HA -0.112 4.215 4.320 0.012 0.000 0.206 282 K C 1.903 178.310 176.600 -0.322 0.000 1.050 282 K CA 1.963 58.136 56.287 -0.191 0.000 0.935 282 K CB -0.261 32.148 32.500 -0.151 0.000 0.715 282 K HN 0.427 nan 8.250 nan 0.000 0.439 283 T N -3.712 110.475 114.554 -0.612 0.000 2.958 283 T HA 0.103 4.460 4.350 0.012 0.000 0.256 283 T C 1.563 175.869 174.700 -0.657 0.000 0.983 283 T CA 0.183 61.881 62.100 -0.671 0.000 0.924 283 T CB 0.761 69.030 68.868 -1.000 0.000 1.136 283 T HN 0.130 nan 8.240 nan 0.000 0.506 284 G N 0.550 108.881 108.800 -0.782 0.000 3.181 284 G HA2 0.474 4.442 3.960 0.012 0.000 0.219 284 G HA3 0.474 4.442 3.960 0.012 0.000 0.219 284 G C 1.418 176.408 174.900 0.151 0.000 1.182 284 G CA 0.414 45.288 45.100 -0.377 0.000 0.791 284 G HN 0.623 nan 8.290 nan 0.000 0.537 285 A N 1.180 124.008 122.820 0.014 0.000 1.933 285 A HA -0.036 4.292 4.320 0.012 0.000 0.218 285 A C 2.192 179.846 177.584 0.117 0.000 1.175 285 A CA 2.158 54.260 52.037 0.107 0.000 0.628 285 A CB -0.228 18.795 19.000 0.038 0.000 0.814 285 A HN 0.355 nan 8.150 nan 0.000 0.444 286 K N -0.067 120.375 120.400 0.069 0.000 2.026 286 K HA -0.159 4.168 4.320 0.012 0.000 0.208 286 K C 2.115 178.776 176.600 0.101 0.000 1.048 286 K CA 2.064 58.392 56.287 0.068 0.000 0.929 286 K CB -0.454 32.069 32.500 0.039 0.000 0.713 286 K HN 0.537 nan 8.250 nan 0.000 0.439 287 Q N -0.601 119.290 119.800 0.151 0.000 2.135 287 Q HA -0.115 4.233 4.340 0.012 0.000 0.204 287 Q C 1.986 178.033 176.000 0.079 0.000 0.981 287 Q CA 1.794 57.688 55.803 0.152 0.000 0.856 287 Q CB -0.227 28.681 28.738 0.283 0.000 0.902 287 Q HN 0.490 nan 8.270 nan 0.000 0.425 288 A N 0.810 123.702 122.820 0.120 0.000 1.873 288 A HA -0.207 4.120 4.320 0.012 0.000 0.215 288 A C 1.623 179.296 177.584 0.149 0.000 1.186 288 A CA 1.657 53.724 52.037 0.049 0.000 0.616 288 A CB -0.673 18.403 19.000 0.126 0.000 0.823 288 A HN 0.440 nan 8.150 nan 0.000 0.442 289 N N 0.067 118.845 118.700 0.131 0.000 2.104 289 N HA -0.164 4.584 4.740 0.012 0.000 0.190 289 N C 1.032 176.590 175.510 0.080 0.000 1.024 289 N CA 1.234 54.347 53.050 0.106 0.000 0.853 289 N CB -0.242 38.291 38.487 0.077 0.000 1.008 289 N HN 0.380 nan 8.380 nan 0.000 0.424 290 D N 0.553 120.993 120.400 0.067 0.000 2.158 290 D HA -0.107 4.541 4.640 0.012 0.000 0.197 290 D C 1.248 177.571 176.300 0.038 0.000 0.995 290 D CA 0.848 54.874 54.000 0.043 0.000 0.846 290 D CB -0.078 40.745 40.800 0.038 0.000 0.941 290 D HN 0.143 nan 8.370 nan 0.000 0.456 291 L N 0.582 121.851 121.223 0.076 0.000 2.611 291 L HA 0.059 4.406 4.340 0.012 0.000 0.229 291 L C -0.071 176.845 176.870 0.076 0.000 1.137 291 L CA 0.472 55.367 54.840 0.092 0.000 0.901 291 L CB -0.451 41.712 42.059 0.173 0.000 1.098 291 L HN -0.045 nan 8.230 nan 0.000 0.456 292 D N -1.478 118.980 120.400 0.096 0.000 2.947 292 D HA -0.268 4.379 4.640 0.012 0.000 0.224 292 D C -0.395 175.955 176.300 0.083 0.000 1.132 292 D CA 0.680 54.733 54.000 0.088 0.000 0.801 292 D CB -1.450 39.466 40.800 0.193 0.000 1.097 292 D HN 0.239 nan 8.370 nan 0.000 0.431 293 Y N 0.281 120.640 120.300 0.097 0.000 2.360 293 Y HA 0.567 5.125 4.550 0.013 0.000 0.337 293 Y C 0.837 176.815 175.900 0.129 0.000 1.039 293 Y CA -0.611 57.551 58.100 0.103 0.000 1.109 293 Y CB 1.518 39.971 38.460 -0.012 0.000 1.201 293 Y HN 0.055 nan 8.280 nan 0.000 0.458 294 A N 2.208 125.222 122.820 0.322 0.000 2.327 294 A HA 0.585 4.912 4.320 0.012 0.000 0.283 294 A C -0.146 177.563 177.584 0.209 0.000 1.127 294 A CA -0.587 51.589 52.037 0.231 0.000 0.810 294 A CB 0.196 19.332 19.000 0.226 0.000 1.066 294 A HN 0.717 nan 8.150 nan 0.000 0.492 295 S N 0.962 116.757 115.700 0.159 0.000 2.601 295 S HA 0.435 4.912 4.470 0.012 0.000 0.271 295 S C -0.006 174.635 174.600 0.068 0.000 1.305 295 S CA -0.526 57.755 58.200 0.135 0.000 1.022 295 S CB 0.466 63.731 63.200 0.108 0.000 0.940 295 S HN 0.501 nan 8.310 nan 0.000 0.525 296 L N 2.963 124.187 121.223 0.002 0.000 2.439 296 L HA 0.348 4.695 4.340 0.012 0.000 0.269 296 L C -1.960 174.808 176.870 -0.169 0.000 1.179 296 L CA -1.631 53.113 54.840 -0.160 0.000 0.828 296 L CB -0.937 40.935 42.059 -0.312 0.000 1.106 296 L HN 0.412 nan 8.230 nan 0.000 0.467 297 P HA 0.075 nan 4.420 nan 0.000 0.269 297 P C 0.207 177.395 177.300 -0.187 0.000 1.215 297 P CA -0.311 62.716 63.100 -0.122 0.000 0.780 297 P CB 0.552 32.215 31.700 -0.062 0.000 0.898 298 D N 0.420 120.738 120.400 -0.137 0.000 2.158 298 D HA -0.166 4.482 4.640 0.012 0.000 0.197 298 D C 1.855 178.048 176.300 -0.177 0.000 0.995 298 D CA 2.003 55.905 54.000 -0.162 0.000 0.846 298 D CB -0.432 40.305 40.800 -0.106 0.000 0.941 298 D HN 0.473 nan 8.370 nan 0.000 0.456 299 S N 0.274 115.899 115.700 -0.124 0.000 2.387 299 S HA -0.156 4.321 4.470 0.012 0.000 0.230 299 S C 2.267 176.789 174.600 -0.130 0.000 1.035 299 S CA 1.262 59.407 58.200 -0.091 0.000 1.014 299 S CB -0.748 62.438 63.200 -0.023 0.000 0.836 299 S HN 0.127 nan 8.310 nan 0.000 0.466 300 V N 2.001 121.776 119.914 -0.231 0.000 2.453 300 V HA -0.071 4.056 4.120 0.012 0.000 0.247 300 V C 2.734 178.597 176.094 -0.385 0.000 1.048 300 V CA 1.349 63.468 62.300 -0.301 0.000 1.049 300 V CB -0.798 30.643 31.823 -0.636 0.000 0.672 300 V HN 0.594 nan 8.190 nan 0.000 0.457 301 V N -0.383 119.226 119.914 -0.509 0.000 2.515 301 V HA -0.150 3.977 4.120 0.012 0.000 0.250 301 V C 2.444 178.220 176.094 -0.530 0.000 1.058 301 V CA 1.932 63.783 62.300 -0.749 0.000 1.064 301 V CB -0.430 30.778 31.823 -1.025 0.000 0.675 301 V HN 0.495 nan 8.190 nan 0.000 0.461 302 E N 0.303 120.311 120.200 -0.320 0.000 2.110 302 E HA -0.222 4.136 4.350 0.012 0.000 0.193 302 E C 2.268 178.763 176.600 -0.176 0.000 0.988 302 E CA 1.745 58.018 56.400 -0.211 0.000 0.804 302 E CB -0.382 29.243 29.700 -0.124 0.000 0.745 302 E HN 0.788 nan 8.360 nan 0.000 0.458 303 Q N 0.071 119.798 119.800 -0.122 0.000 2.119 303 Q HA -0.089 4.258 4.340 0.012 0.000 0.201 303 Q C 2.273 178.274 176.000 0.001 0.000 0.972 303 Q CA 1.126 56.934 55.803 0.009 0.000 0.847 303 Q CB 0.125 28.966 28.738 0.172 0.000 0.903 303 Q HN 0.109 nan 8.270 nan 0.000 0.433 304 V N 0.683 120.465 119.914 -0.220 0.000 2.358 304 V HA -0.272 3.855 4.120 0.012 0.000 0.246 304 V C 2.132 177.645 176.094 -0.969 0.000 1.047 304 V CA 1.793 63.781 62.300 -0.520 0.000 1.035 304 V CB -0.471 30.860 31.823 -0.821 0.000 0.658 304 V HN 0.299 nan 8.190 nan 0.000 0.452 305 R N 0.195 120.183 120.500 -0.854 0.000 2.081 305 R HA -0.122 4.226 4.340 0.012 0.000 0.235 305 R C 2.477 178.667 176.300 -0.184 0.000 1.131 305 R CA 1.503 57.225 56.100 -0.629 0.000 0.960 305 R CB -0.655 29.526 30.300 -0.199 0.000 0.856 305 R HN 0.532 nan 8.270 nan 0.000 0.436 306 A N 1.362 124.110 122.820 -0.119 0.000 1.883 306 A HA -0.157 4.170 4.320 0.012 0.000 0.217 306 A C 2.403 179.985 177.584 -0.003 0.000 1.186 306 A CA 1.806 53.837 52.037 -0.010 0.000 0.624 306 A CB -0.776 18.220 19.000 -0.007 0.000 0.822 306 A HN 0.412 nan 8.150 nan 0.000 0.444 307 A N -1.335 121.464 122.820 -0.035 0.000 1.908 307 A HA -0.169 4.159 4.320 0.012 0.000 0.218 307 A C 1.971 179.461 177.584 -0.157 0.000 1.181 307 A CA 1.566 53.600 52.037 -0.005 0.000 0.627 307 A CB -0.837 18.321 19.000 0.263 0.000 0.818 307 A HN 0.729 nan 8.150 nan 0.000 0.445 308 W N 0.429 121.529 121.300 -0.334 0.000 2.333 308 W HA -0.146 4.519 4.660 0.009 0.000 0.316 308 W C 2.249 178.668 176.519 -0.167 0.000 1.215 308 W CA 1.442 58.533 57.345 -0.422 0.000 1.278 308 W CB -0.989 28.135 29.460 -0.560 0.000 1.154 308 W HN 0.379 nan 8.180 nan 0.000 0.486 309 K N -0.933 119.630 120.400 0.270 0.000 2.063 309 K HA -0.151 4.176 4.320 0.012 0.000 0.208 309 K C 1.884 178.540 176.600 0.092 0.000 1.048 309 K CA 2.152 58.567 56.287 0.214 0.000 0.928 309 K CB -0.686 31.935 32.500 0.202 0.000 0.713 309 K HN 0.042 nan 8.250 nan 0.000 0.442 310 T N 0.939 115.523 114.554 0.051 0.000 2.857 310 T HA -0.024 4.333 4.350 0.012 0.000 0.266 310 T C 1.437 176.141 174.700 0.007 0.000 1.048 310 T CA 1.016 63.133 62.100 0.028 0.000 1.139 310 T CB -0.028 68.859 68.868 0.030 0.000 0.874 310 T HN 0.258 nan 8.240 nan 0.000 0.455 311 N N 0.060 118.725 118.700 -0.058 0.000 2.294 311 N HA 0.139 4.886 4.740 0.012 0.000 0.186 311 N C -0.332 175.145 175.510 -0.054 0.000 1.107 311 N CA 0.170 53.179 53.050 -0.068 0.000 0.884 311 N CB 0.861 39.244 38.487 -0.174 0.000 1.030 311 N HN 0.259 nan 8.380 nan 0.000 0.482 312 I N 2.165 122.694 120.570 -0.068 0.000 2.312 312 I HA 0.319 4.496 4.170 0.012 0.000 0.290 312 I C -0.022 176.102 176.117 0.012 0.000 1.008 312 I CA -0.064 61.216 61.300 -0.033 0.000 1.226 312 I CB 0.909 38.849 38.000 -0.101 0.000 1.371 312 I HN -0.182 nan 8.210 nan 0.000 0.468 313 K N 3.513 123.931 120.400 0.029 0.000 2.509 313 K HA 0.422 4.749 4.320 0.012 0.000 0.266 313 K C -1.010 175.611 176.600 0.035 0.000 0.987 313 K CA -0.905 55.402 56.287 0.033 0.000 0.868 313 K CB 2.035 34.556 32.500 0.034 0.000 1.421 313 K HN 0.551 nan 8.250 nan 0.000 0.444 314 D N -0.906 119.512 120.400 0.029 0.000 2.423 314 D HA 0.049 4.696 4.640 0.012 0.000 0.255 314 D C 0.586 176.901 176.300 0.024 0.000 1.174 314 D CA -0.614 53.402 54.000 0.025 0.000 1.008 314 D CB 0.683 41.495 40.800 0.020 0.000 1.101 314 D HN 0.393 nan 8.370 nan 0.000 0.516 315 S N -1.167 114.545 115.700 0.020 0.000 2.537 315 S HA -0.104 4.373 4.470 0.012 0.000 0.240 315 S C 1.354 175.965 174.600 0.017 0.000 0.981 315 S CA 0.274 58.485 58.200 0.019 0.000 0.948 315 S CB -0.491 62.717 63.200 0.013 0.000 0.759 315 S HN 0.369 nan 8.310 nan 0.000 0.531 316 S N 0.519 116.229 115.700 0.017 0.000 2.575 316 S HA 0.438 4.915 4.470 0.012 0.000 0.215 316 S C 1.447 176.058 174.600 0.017 0.000 0.966 316 S CA 0.315 58.524 58.200 0.015 0.000 0.911 316 S CB -0.047 63.160 63.200 0.013 0.000 0.780 316 S HN 0.948 nan 8.310 nan 0.000 0.514 317 G N 1.995 110.808 108.800 0.021 0.000 2.148 317 G HA2 -0.270 3.697 3.960 0.012 0.000 0.254 317 G HA3 -0.270 3.697 3.960 0.012 0.000 0.254 317 G C 0.009 174.923 174.900 0.023 0.000 0.981 317 G CA 0.116 45.230 45.100 0.023 0.000 0.670 317 G HN 0.458 nan 8.290 nan 0.000 0.528 318 K N 1.084 121.496 120.400 0.022 0.000 2.248 318 K HA 0.457 4.784 4.320 0.012 0.000 0.281 318 K C -2.399 174.216 176.600 0.026 0.000 1.054 318 K CA -2.141 54.158 56.287 0.021 0.000 0.903 318 K CB 1.164 33.673 32.500 0.016 0.000 1.077 318 K HN -0.006 nan 8.250 nan 0.000 0.474 319 P HA -0.035 nan 4.420 nan 0.000 0.265 319 P C -0.153 177.175 177.300 0.047 0.000 1.193 319 P CA 0.230 63.357 63.100 0.045 0.000 0.765 319 P CB 0.480 32.210 31.700 0.051 0.000 0.823 320 L N 1.553 122.812 121.223 0.059 0.000 2.628 320 L HA 0.271 4.618 4.340 0.012 0.000 0.229 320 L C 0.301 177.243 176.870 0.119 0.000 1.137 320 L CA 0.134 55.007 54.840 0.056 0.000 0.909 320 L CB -0.429 41.646 42.059 0.026 0.000 1.137 320 L HN 0.436 nan 8.230 nan 0.000 0.470 321 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 321 Y HA 0.000 4.556 4.550 0.010 0.000 0.201 321 Y CA 0.000 58.117 58.100 0.028 0.000 1.940 321 Y CB 0.000 38.498 38.460 0.064 0.000 1.050 321 Y HN 0.000 nan 8.280 nan 0.000 0.758