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 1quj_1_A DATA FIRST_RESID 1 DATA SEQUENCE EASLTGAGAT FPAPVYAKWA DTYQKETGNK VNYQGIGSSG GVKQIIANTV DATA SEQUENCE DFGASDAPLS DEKLAQEGLF QFPTVIGGVV LAVNIPGLKS GELVLDGKTL DATA SEQUENCE GDIYLGKIKK WDDEAIAKLN PGLKLPSQNI AVVRRAGGSG 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 0.000 176.565 176.600 -0.058 0.000 1.382 1 E CA 0.000 56.353 56.400 -0.078 0.000 0.976 1 E CB 0.000 29.648 29.700 -0.087 0.000 0.812 2 A N 1.910 124.695 122.820 -0.059 0.000 2.299 2 A HA 0.857 5.185 4.320 0.012 0.000 0.332 2 A C -0.592 176.968 177.584 -0.040 0.000 1.131 2 A CA -0.561 51.455 52.037 -0.035 0.000 0.844 2 A CB 2.060 21.052 19.000 -0.013 0.000 1.251 2 A HN 0.531 nan 8.150 nan 0.000 0.486 3 S N 0.424 116.109 115.700 -0.026 0.000 2.707 3 S HA 0.603 5.080 4.470 0.012 0.000 0.312 3 S C -1.313 173.279 174.600 -0.012 0.000 1.116 3 S CA -0.432 57.751 58.200 -0.028 0.000 1.078 3 S CB -0.056 63.129 63.200 -0.025 0.000 0.997 3 S HN 0.505 nan 8.310 nan 0.000 0.477 4 L N 3.898 125.111 121.223 -0.017 0.000 2.333 4 L HA 0.740 5.087 4.340 0.012 0.000 0.269 4 L C 0.287 177.155 176.870 -0.003 0.000 1.010 4 L CA -0.230 54.621 54.840 0.019 0.000 0.818 4 L CB 1.897 43.978 42.059 0.036 0.000 1.306 4 L HN 0.791 nan 8.230 nan 0.000 0.430 5 T N -1.177 113.364 114.554 -0.020 0.000 2.881 5 T HA 0.874 5.232 4.350 0.012 0.000 0.290 5 T C -0.265 174.202 174.700 -0.388 0.000 1.000 5 T CA -0.663 61.361 62.100 -0.127 0.000 0.978 5 T CB 1.714 70.522 68.868 -0.100 0.000 0.997 5 T HN 0.796 nan 8.240 nan 0.000 0.443 6 G N 0.632 109.065 108.800 -0.612 0.000 2.569 6 G HA2 0.893 4.861 3.960 0.012 0.000 0.300 6 G HA3 0.893 4.861 3.960 0.012 0.000 0.300 6 G C -1.274 173.283 174.900 -0.572 0.000 1.269 6 G CA -0.840 43.548 45.100 -1.186 0.000 0.959 6 G HN 1.295 nan 8.290 nan 0.000 0.478 7 A N -1.027 121.534 122.820 -0.432 0.000 2.589 7 A HA 1.023 5.350 4.320 0.012 0.000 0.296 7 A C 0.136 177.631 177.584 -0.150 0.000 1.062 7 A CA 0.447 52.224 52.037 -0.434 0.000 0.686 7 A CB 1.454 20.300 19.000 -0.257 0.000 1.282 7 A HN 2.524 nan 8.150 nan 0.000 0.404 8 G N -0.372 108.332 108.800 -0.160 0.000 2.366 8 G HA2 0.576 4.543 3.960 0.012 0.000 0.190 8 G HA3 0.576 4.543 3.960 0.012 0.000 0.190 8 G C 0.312 175.349 174.900 0.228 0.000 1.299 8 G CA 0.248 45.415 45.100 0.112 0.000 1.056 8 G HN 2.336 nan 8.290 nan 0.000 0.468 9 A N 0.262 123.278 122.820 0.326 0.000 2.600 9 A HA 0.422 4.750 4.320 0.012 0.000 0.244 9 A C 1.772 179.586 177.584 0.384 0.000 1.016 9 A CA 2.107 54.333 52.037 0.314 0.000 0.778 9 A CB -0.246 18.922 19.000 0.280 0.000 0.920 9 A HN 2.211 nan 8.150 nan 0.000 0.513 10 T N 0.788 115.521 114.554 0.298 0.000 3.067 10 T HA -0.078 4.279 4.350 0.012 0.000 0.261 10 T C 1.396 176.322 174.700 0.377 0.000 1.110 10 T CA 1.075 63.359 62.100 0.308 0.000 1.113 10 T CB -0.385 68.577 68.868 0.157 0.000 0.917 10 T HN 0.650 nan 8.240 nan 0.000 0.499 11 F N 4.585 124.634 119.950 0.166 0.000 2.087 11 F HA -0.012 4.523 4.527 0.013 0.000 0.299 11 F C -1.071 174.828 175.800 0.165 0.000 1.100 11 F CA 1.009 59.123 58.000 0.190 0.000 1.226 11 F CB -0.672 38.410 39.000 0.137 0.000 0.983 11 F HN 0.213 nan 8.300 nan 0.000 0.479 12 P HA 0.273 nan 4.420 nan 0.000 0.280 12 P C 0.794 177.659 177.300 -0.725 0.000 1.431 12 P CA 0.913 63.728 63.100 -0.475 0.000 1.058 12 P CB 0.247 31.436 31.700 -0.852 0.000 1.521 13 A N 1.747 124.464 122.820 -0.171 0.000 1.908 13 A HA -0.092 4.235 4.320 0.012 0.000 0.218 13 A C -0.195 177.342 177.584 -0.078 0.000 1.181 13 A CA 1.805 53.849 52.037 0.012 0.000 0.627 13 A CB -2.097 17.105 19.000 0.336 0.000 0.818 13 A HN 0.199 nan 8.150 nan 0.000 0.445 14 P HA -0.118 nan 4.420 nan 0.000 0.215 14 P C 1.790 178.960 177.300 -0.217 0.000 1.153 14 P CA 1.357 64.357 63.100 -0.167 0.000 0.853 14 P CB -0.052 31.522 31.700 -0.210 0.000 0.788 15 V N -1.793 117.840 119.914 -0.468 0.000 2.488 15 V HA -0.203 3.924 4.120 0.012 0.000 0.246 15 V C 1.944 177.691 176.094 -0.579 0.000 1.046 15 V CA 1.598 63.475 62.300 -0.705 0.000 1.053 15 V CB -1.178 29.908 31.823 -1.228 0.000 0.679 15 V HN -0.024 nan 8.190 nan 0.000 0.458 16 Y N 1.139 121.136 120.300 -0.504 0.000 2.165 16 Y HA -0.115 4.442 4.550 0.012 0.000 0.286 16 Y C 2.698 178.632 175.900 0.057 0.000 1.155 16 Y CA 1.105 59.096 58.100 -0.182 0.000 1.164 16 Y CB -1.578 36.695 38.460 -0.312 0.000 0.978 16 Y HN 0.365 nan 8.280 nan 0.000 0.513 17 A N -0.123 122.803 122.820 0.177 0.000 1.898 17 A HA -0.203 4.124 4.320 0.012 0.000 0.216 17 A C 2.284 179.977 177.584 0.181 0.000 1.181 17 A CA 1.946 54.095 52.037 0.187 0.000 0.620 17 A CB -0.506 18.577 19.000 0.138 0.000 0.819 17 A HN 0.283 nan 8.150 nan 0.000 0.442 18 K N -0.932 119.536 120.400 0.113 0.000 2.057 18 K HA -0.151 4.177 4.320 0.012 0.000 0.207 18 K C 1.669 178.486 176.600 0.361 0.000 1.049 18 K CA 1.580 57.958 56.287 0.152 0.000 0.931 18 K CB -0.415 32.108 32.500 0.038 0.000 0.714 18 K HN 0.589 nan 8.250 nan 0.000 0.440 19 W N 0.671 122.129 121.300 0.263 0.000 2.358 19 W HA 0.043 4.710 4.660 0.012 0.000 0.303 19 W C 2.299 179.081 176.519 0.438 0.000 1.208 19 W CA 1.101 58.696 57.345 0.417 0.000 1.274 19 W CB -1.216 28.443 29.460 0.331 0.000 1.138 19 W HN 0.266 nan 8.180 nan 0.000 0.515 20 A N 0.146 123.303 122.820 0.562 0.000 1.883 20 A HA -0.276 4.052 4.320 0.012 0.000 0.217 20 A C 1.787 179.485 177.584 0.190 0.000 1.186 20 A CA 2.392 54.579 52.037 0.250 0.000 0.624 20 A CB -1.155 17.934 19.000 0.148 0.000 0.822 20 A HN 0.308 nan 8.150 nan 0.000 0.444 21 D N -1.291 119.234 120.400 0.209 0.000 2.097 21 D HA -0.123 4.524 4.640 0.012 0.000 0.195 21 D C 1.943 178.339 176.300 0.160 0.000 0.989 21 D CA 2.074 56.164 54.000 0.150 0.000 0.827 21 D CB -0.091 40.793 40.800 0.141 0.000 0.966 21 D HN 0.366 nan 8.370 nan 0.000 0.456 22 T N -0.947 113.767 114.554 0.267 0.000 2.737 22 T HA -0.182 4.175 4.350 0.012 0.000 0.265 22 T C 1.550 176.355 174.700 0.174 0.000 1.038 22 T CA 1.142 63.422 62.100 0.301 0.000 1.144 22 T CB -0.693 68.487 68.868 0.521 0.000 0.866 22 T HN 0.235 nan 8.240 nan 0.000 0.434 23 Y N 1.851 122.036 120.300 -0.191 0.000 2.151 23 Y HA -0.218 4.339 4.550 0.012 0.000 0.284 23 Y C 2.715 178.416 175.900 -0.332 0.000 1.166 23 Y CA 1.587 59.290 58.100 -0.660 0.000 1.163 23 Y CB -0.494 37.540 38.460 -0.709 0.000 0.974 23 Y HN 0.228 nan 8.280 nan 0.000 0.511 24 Q N -0.140 119.571 119.800 -0.149 0.000 2.119 24 Q HA -0.181 4.166 4.340 0.012 0.000 0.201 24 Q C 2.100 178.011 176.000 -0.149 0.000 0.972 24 Q CA 1.439 57.133 55.803 -0.181 0.000 0.847 24 Q CB 0.006 28.696 28.738 -0.080 0.000 0.903 24 Q HN 0.300 nan 8.270 nan 0.000 0.433 25 K N 0.321 120.680 120.400 -0.068 0.000 2.097 25 K HA -0.133 4.194 4.320 0.012 0.000 0.206 25 K C 1.783 178.350 176.600 -0.054 0.000 1.049 25 K CA 1.180 57.449 56.287 -0.032 0.000 0.933 25 K CB 0.060 32.579 32.500 0.032 0.000 0.717 25 K HN 0.373 nan 8.250 nan 0.000 0.442 26 E N -0.299 119.852 120.200 -0.081 0.000 2.250 26 E HA -0.051 4.306 4.350 0.012 0.000 0.192 26 E C 1.718 178.214 176.600 -0.173 0.000 0.986 26 E CA 1.306 57.664 56.400 -0.070 0.000 0.849 26 E CB 0.225 29.948 29.700 0.037 0.000 0.797 26 E HN 0.456 nan 8.360 nan 0.000 0.482 27 T N -4.249 110.098 114.554 -0.345 0.000 2.958 27 T HA 0.380 4.737 4.350 0.012 0.000 0.256 27 T C 1.527 176.034 174.700 -0.321 0.000 0.983 27 T CA 0.777 62.643 62.100 -0.390 0.000 0.924 27 T CB 0.981 69.424 68.868 -0.709 0.000 1.136 27 T HN 0.212 nan 8.240 nan 0.000 0.506 28 G N 2.198 110.824 108.800 -0.289 0.000 2.299 28 G HA2 -0.259 3.709 3.960 0.012 0.000 0.237 28 G HA3 -0.259 3.709 3.960 0.012 0.000 0.237 28 G C 0.052 174.821 174.900 -0.220 0.000 1.027 28 G CA -0.099 44.879 45.100 -0.203 0.000 0.619 28 G HN 0.642 nan 8.290 nan 0.000 0.513 29 N N 1.715 120.215 118.700 -0.334 0.000 2.412 29 N HA 0.294 5.042 4.740 0.012 0.000 0.254 29 N C 0.026 175.433 175.510 -0.172 0.000 1.232 29 N CA 0.741 53.638 53.050 -0.255 0.000 0.880 29 N CB 0.494 38.795 38.487 -0.310 0.000 1.076 29 N HN 0.547 nan 8.380 nan 0.000 0.458 30 K N 1.128 121.463 120.400 -0.108 0.000 2.307 30 K HA 0.466 4.794 4.320 0.012 0.000 0.263 30 K C -0.908 175.631 176.600 -0.103 0.000 0.973 30 K CA -0.703 55.532 56.287 -0.087 0.000 0.846 30 K CB 1.804 34.267 32.500 -0.061 0.000 1.100 30 K HN 0.141 nan 8.250 nan 0.000 0.438 31 V N 3.140 122.969 119.914 -0.142 0.000 2.384 31 V HA 0.223 4.350 4.120 0.012 0.000 0.287 31 V C -0.279 175.791 176.094 -0.041 0.000 1.020 31 V CA -0.939 61.252 62.300 -0.182 0.000 0.850 31 V CB 1.345 32.844 31.823 -0.539 0.000 0.987 31 V HN 0.796 nan 8.190 nan 0.000 0.436 32 N N 3.904 122.604 118.700 -0.001 0.000 2.444 32 N HA 0.308 5.056 4.740 0.012 0.000 0.262 32 N C -1.854 173.699 175.510 0.071 0.000 0.974 32 N CA -0.356 52.712 53.050 0.031 0.000 0.933 32 N CB 1.351 39.831 38.487 -0.012 0.000 1.137 32 N HN 0.685 nan 8.380 nan 0.000 0.498 33 Y N 2.780 123.090 120.300 0.017 0.000 2.341 33 Y HA 0.288 4.845 4.550 0.012 0.000 0.338 33 Y C -0.825 175.107 175.900 0.054 0.000 0.965 33 Y CA -0.552 57.574 58.100 0.044 0.000 1.108 33 Y CB 1.292 39.874 38.460 0.203 0.000 1.180 33 Y HN 0.447 nan 8.280 nan 0.000 0.458 34 Q N 4.035 123.442 119.800 -0.655 0.000 2.347 34 Q HA 0.449 4.796 4.340 0.012 0.000 0.262 34 Q C -0.087 175.572 176.000 -0.568 0.000 0.980 34 Q CA -0.689 54.859 55.803 -0.426 0.000 0.867 34 Q CB 1.690 30.265 28.738 -0.271 0.000 1.242 34 Q HN 0.980 nan 8.270 nan 0.000 0.453 35 G N 3.102 111.770 108.800 -0.220 0.000 2.621 35 G HA2 0.324 4.291 3.960 0.012 0.000 0.306 35 G HA3 0.324 4.291 3.960 0.012 0.000 0.306 35 G C 0.532 175.421 174.900 -0.018 0.000 0.893 35 G CA -0.208 44.877 45.100 -0.026 0.000 1.486 35 G HN 0.831 nan 8.290 nan 0.000 0.477 36 I N 0.347 120.891 120.570 -0.044 0.000 4.139 36 I HA 0.557 4.735 4.170 0.012 0.000 0.335 36 I C 0.764 176.901 176.117 0.034 0.000 1.327 36 I CA -0.124 61.169 61.300 -0.011 0.000 1.112 36 I CB 0.275 38.251 38.000 -0.041 0.000 1.058 36 I HN 0.568 nan 8.210 nan 0.000 0.396 37 G N 1.058 109.901 108.800 0.070 0.000 2.640 37 G HA2 -0.155 3.812 3.960 0.012 0.000 0.686 37 G HA3 -0.155 3.812 3.960 0.012 0.000 0.686 37 G C 0.033 174.995 174.900 0.105 0.000 1.229 37 G CA -0.182 44.978 45.100 0.099 0.000 0.796 37 G HN 0.014 nan 8.290 nan 0.000 0.654 38 S N 0.302 116.076 115.700 0.124 0.000 2.383 38 S HA -0.128 4.349 4.470 0.012 0.000 0.229 38 S C 2.711 177.353 174.600 0.071 0.000 1.030 38 S CA 2.097 60.361 58.200 0.107 0.000 1.002 38 S CB -0.218 63.040 63.200 0.096 0.000 0.829 38 S HN 0.853 nan 8.310 nan 0.000 0.467 39 S N 1.037 116.779 115.700 0.071 0.000 2.368 39 S HA -0.056 4.422 4.470 0.012 0.000 0.225 39 S C 2.208 176.833 174.600 0.041 0.000 1.030 39 S CA 1.151 59.382 58.200 0.051 0.000 0.999 39 S CB -0.856 62.383 63.200 0.065 0.000 0.844 39 S HN 0.660 nan 8.310 nan 0.000 0.459 40 G N 1.224 110.050 108.800 0.043 0.000 2.418 40 G HA2 -0.041 3.926 3.960 0.012 0.000 0.217 40 G HA3 -0.041 3.926 3.960 0.012 0.000 0.217 40 G C 1.464 176.377 174.900 0.021 0.000 1.158 40 G CA 0.903 46.019 45.100 0.027 0.000 0.771 40 G HN 0.558 nan 8.290 nan 0.000 0.545 41 G N 0.521 109.342 108.800 0.034 0.000 2.469 41 G HA2 -0.194 3.774 3.960 0.012 0.000 0.219 41 G HA3 -0.194 3.774 3.960 0.012 0.000 0.219 41 G C 1.785 176.709 174.900 0.040 0.000 1.150 41 G CA 1.333 46.459 45.100 0.043 0.000 0.763 41 G HN 0.329 nan 8.290 nan 0.000 0.561 42 V N 0.693 120.628 119.914 0.034 0.000 2.295 42 V HA -0.160 3.967 4.120 0.012 0.000 0.246 42 V C 2.787 178.892 176.094 0.019 0.000 1.049 42 V CA 2.326 64.636 62.300 0.018 0.000 1.024 42 V CB -0.453 31.370 31.823 -0.001 0.000 0.648 42 V HN 0.359 nan 8.190 nan 0.000 0.447 43 K N -0.328 120.086 120.400 0.022 0.000 2.057 43 K HA -0.181 4.146 4.320 0.012 0.000 0.207 43 K C 2.318 178.937 176.600 0.031 0.000 1.049 43 K CA 1.309 57.611 56.287 0.025 0.000 0.931 43 K CB -0.214 32.299 32.500 0.023 0.000 0.714 43 K HN 0.460 nan 8.250 nan 0.000 0.440 44 Q N 0.478 120.292 119.800 0.024 0.000 2.079 44 Q HA -0.146 4.202 4.340 0.012 0.000 0.200 44 Q C 2.291 178.322 176.000 0.051 0.000 0.974 44 Q CA 1.023 56.839 55.803 0.022 0.000 0.840 44 Q CB -0.328 28.405 28.738 -0.008 0.000 0.898 44 Q HN 0.267 nan 8.270 nan 0.000 0.430 45 I N 1.043 121.646 120.570 0.055 0.000 2.226 45 I HA -0.200 3.977 4.170 0.012 0.000 0.245 45 I C 2.058 178.271 176.117 0.159 0.000 1.100 45 I CA 1.013 62.367 61.300 0.090 0.000 1.374 45 I CB -0.250 37.768 38.000 0.031 0.000 1.057 45 I HN 0.075 nan 8.210 nan 0.000 0.413 46 I N 0.363 120.992 120.570 0.097 0.000 2.394 46 I HA -0.197 3.980 4.170 0.012 0.000 0.251 46 I C 2.133 178.340 176.117 0.150 0.000 1.136 46 I CA 1.160 62.541 61.300 0.136 0.000 1.425 46 I CB -0.428 37.615 38.000 0.072 0.000 1.079 46 I HN 0.262 nan 8.210 nan 0.000 0.425 47 A N -0.126 122.756 122.820 0.103 0.000 2.278 47 A HA 0.006 4.333 4.320 0.012 0.000 0.212 47 A C 0.970 178.597 177.584 0.073 0.000 1.213 47 A CA 0.022 52.102 52.037 0.072 0.000 0.840 47 A CB -0.430 18.596 19.000 0.044 0.000 0.866 47 A HN 0.543 nan 8.150 nan 0.000 0.489 48 N N -0.281 118.496 118.700 0.129 0.000 2.708 48 N HA -0.170 4.578 4.740 0.012 0.000 0.249 48 N C 0.823 176.369 175.510 0.059 0.000 1.097 48 N CA 1.453 54.567 53.050 0.107 0.000 0.710 48 N CB -1.343 37.147 38.487 0.006 0.000 1.032 48 N HN 0.785 nan 8.380 nan 0.000 0.551 49 T N -3.331 111.252 114.554 0.048 0.000 3.144 49 T HA 0.346 4.703 4.350 0.012 0.000 0.249 49 T C 0.801 175.502 174.700 0.001 0.000 1.089 49 T CA 0.522 62.633 62.100 0.017 0.000 0.989 49 T CB 0.138 69.009 68.868 0.006 0.000 0.992 49 T HN 0.185 nan 8.240 nan 0.000 0.540 50 V N -3.345 116.578 119.914 0.016 0.000 3.188 50 V HA 0.511 4.638 4.120 0.012 0.000 0.305 50 V C -0.379 175.740 176.094 0.042 0.000 1.232 50 V CA -1.046 61.241 62.300 -0.023 0.000 1.043 50 V CB 1.902 33.663 31.823 -0.103 0.000 1.068 50 V HN -0.092 nan 8.190 nan 0.000 0.439 51 D N 0.867 121.290 120.400 0.038 0.000 2.234 51 D HA 0.142 4.789 4.640 0.012 0.000 0.205 51 D C 0.178 176.674 176.300 0.328 0.000 0.962 51 D CA 2.131 56.238 54.000 0.179 0.000 0.855 51 D CB 0.242 41.172 40.800 0.216 0.000 0.951 51 D HN 0.683 nan 8.370 nan 0.000 0.500 52 F N -1.333 118.721 119.950 0.174 0.000 2.628 52 F HA 0.639 5.173 4.527 0.011 0.000 0.309 52 F C -0.268 175.633 175.800 0.168 0.000 1.108 52 F CA -1.457 56.654 58.000 0.186 0.000 0.971 52 F CB 1.134 40.291 39.000 0.261 0.000 1.279 52 F HN -0.213 nan 8.300 nan 0.000 0.441 53 G N 0.780 109.747 108.800 0.278 0.000 2.437 53 G HA2 0.737 4.704 3.960 0.012 0.000 0.319 53 G HA3 0.737 4.704 3.960 0.012 0.000 0.319 53 G C -1.645 173.442 174.900 0.311 0.000 1.158 53 G CA -0.680 44.532 45.100 0.187 0.000 0.899 53 G HN 1.224 nan 8.290 nan 0.000 0.502 54 A N 0.263 123.271 122.820 0.313 0.000 2.359 54 A HA 0.787 5.114 4.320 0.012 0.000 0.303 54 A C -0.370 177.365 177.584 0.251 0.000 1.066 54 A CA -0.517 51.738 52.037 0.364 0.000 0.730 54 A CB 1.846 21.243 19.000 0.661 0.000 1.211 54 A HN 1.320 nan 8.150 nan 0.000 0.439 55 S N 0.942 116.757 115.700 0.191 0.000 2.548 55 S HA 0.455 4.932 4.470 0.012 0.000 0.276 55 S C -0.405 174.287 174.600 0.155 0.000 1.129 55 S CA -0.582 57.699 58.200 0.134 0.000 0.931 55 S CB 1.249 64.483 63.200 0.058 0.000 1.068 55 S HN 0.598 nan 8.310 nan 0.000 0.480 56 D N 2.369 122.811 120.400 0.069 0.000 2.213 56 D HA 0.144 4.791 4.640 0.012 0.000 0.205 56 D C 0.908 177.280 176.300 0.118 0.000 0.961 56 D CA 0.594 54.587 54.000 -0.013 0.000 0.853 56 D CB -0.088 40.581 40.800 -0.218 0.000 0.967 56 D HN 0.599 nan 8.370 nan 0.000 0.496 57 A N 2.845 125.632 122.820 -0.055 0.000 2.362 57 A HA 0.393 4.721 4.320 0.012 0.000 0.276 57 A C -2.246 175.125 177.584 -0.354 0.000 1.153 57 A CA -1.091 50.678 52.037 -0.448 0.000 0.813 57 A CB 0.396 18.835 19.000 -0.934 0.000 1.081 57 A HN -0.071 nan 8.150 nan 0.000 0.507 58 P HA 0.320 nan 4.420 nan 0.000 0.277 58 P C -0.818 176.220 177.300 -0.436 0.000 1.240 58 P CA -0.405 62.291 63.100 -0.674 0.000 0.798 58 P CB 0.869 32.047 31.700 -0.870 0.000 0.979 59 L N 1.961 122.959 121.223 -0.375 0.000 2.375 59 L HA 0.225 4.572 4.340 0.012 0.000 0.271 59 L C 1.279 178.029 176.870 -0.201 0.000 1.107 59 L CA 0.226 54.926 54.840 -0.233 0.000 0.806 59 L CB 0.324 42.281 42.059 -0.171 0.000 1.146 59 L HN 0.499 nan 8.230 nan 0.000 0.447 60 S N 0.725 116.345 115.700 -0.134 0.000 2.589 60 S HA 0.091 4.568 4.470 0.012 0.000 0.265 60 S C 0.730 175.283 174.600 -0.079 0.000 1.342 60 S CA -0.583 57.559 58.200 -0.097 0.000 1.005 60 S CB 0.534 63.697 63.200 -0.062 0.000 0.909 60 S HN 0.593 nan 8.310 nan 0.000 0.555 61 D N 0.753 121.117 120.400 -0.059 0.000 2.123 61 D HA -0.141 4.507 4.640 0.012 0.000 0.196 61 D C 1.799 178.087 176.300 -0.019 0.000 0.992 61 D CA 1.737 55.715 54.000 -0.037 0.000 0.833 61 D CB -0.375 40.409 40.800 -0.027 0.000 0.954 61 D HN 0.893 nan 8.370 nan 0.000 0.455 62 E N 0.713 120.902 120.200 -0.019 0.000 2.077 62 E HA -0.230 4.127 4.350 0.012 0.000 0.193 62 E C 1.917 178.512 176.600 -0.008 0.000 0.989 62 E CA 1.250 57.645 56.400 -0.008 0.000 0.800 62 E CB 0.112 29.807 29.700 -0.009 0.000 0.746 62 E HN -0.069 nan 8.360 nan 0.000 0.452 63 K N 0.558 120.945 120.400 -0.022 0.000 2.097 63 K HA -0.090 4.237 4.320 0.012 0.000 0.205 63 K C 1.993 178.583 176.600 -0.016 0.000 1.050 63 K CA 1.170 57.444 56.287 -0.023 0.000 0.938 63 K CB -0.287 32.187 32.500 -0.043 0.000 0.718 63 K HN 0.217 nan 8.250 nan 0.000 0.442 64 L N -0.038 121.172 121.223 -0.023 0.000 2.017 64 L HA -0.116 4.231 4.340 0.012 0.000 0.208 64 L C 2.492 179.382 176.870 0.032 0.000 1.073 64 L CA 1.348 56.185 54.840 -0.006 0.000 0.745 64 L CB -0.689 41.362 42.059 -0.014 0.000 0.894 64 L HN 0.303 nan 8.230 nan 0.000 0.432 65 A N -0.524 122.316 122.820 0.034 0.000 1.933 65 A HA -0.251 4.076 4.320 0.012 0.000 0.218 65 A C 2.193 179.806 177.584 0.048 0.000 1.175 65 A CA 1.563 53.630 52.037 0.049 0.000 0.628 65 A CB -0.467 18.556 19.000 0.040 0.000 0.814 65 A HN 0.511 nan 8.150 nan 0.000 0.444 66 Q N -0.838 118.982 119.800 0.033 0.000 2.167 66 Q HA -0.126 4.222 4.340 0.012 0.000 0.202 66 Q C 1.119 177.147 176.000 0.047 0.000 0.970 66 Q CA 1.225 57.049 55.803 0.034 0.000 0.855 66 Q CB -0.052 28.699 28.738 0.021 0.000 0.911 66 Q HN 0.572 nan 8.270 nan 0.000 0.438 67 E N -0.719 119.511 120.200 0.049 0.000 2.474 67 E HA 0.092 4.450 4.350 0.012 0.000 0.195 67 E C 0.654 177.318 176.600 0.107 0.000 1.039 67 E CA 0.442 56.883 56.400 0.069 0.000 0.881 67 E CB 0.849 30.573 29.700 0.039 0.000 0.970 67 E HN 0.439 nan 8.360 nan 0.000 0.486 68 G N 1.880 110.742 108.800 0.103 0.000 2.273 68 G HA2 -0.287 3.680 3.960 0.012 0.000 0.280 68 G HA3 -0.287 3.680 3.960 0.012 0.000 0.280 68 G C 0.079 175.071 174.900 0.152 0.000 1.047 68 G CA 0.444 45.630 45.100 0.143 0.000 0.869 68 G HN 0.188 nan 8.290 nan 0.000 0.502 69 L N -1.317 119.962 121.223 0.093 0.000 2.334 69 L HA 0.875 5.222 4.340 0.012 0.000 0.270 69 L C -0.029 176.952 176.870 0.186 0.000 1.018 69 L CA -1.370 53.511 54.840 0.069 0.000 0.811 69 L CB 1.690 43.725 42.059 -0.039 0.000 1.271 69 L HN 0.119 nan 8.230 nan 0.000 0.443 70 F N 1.640 121.650 119.950 0.101 0.000 2.540 70 F HA 0.452 4.986 4.527 0.012 0.000 0.317 70 F C -0.496 175.444 175.800 0.234 0.000 1.104 70 F CA -0.350 57.764 58.000 0.191 0.000 0.913 70 F CB 1.727 40.877 39.000 0.249 0.000 1.170 70 F HN 0.406 nan 8.300 nan 0.000 0.450 71 Q N 6.633 126.025 119.800 -0.681 0.000 2.340 71 Q HA 0.558 4.906 4.340 0.012 0.000 0.268 71 Q C -1.976 173.845 176.000 -0.299 0.000 1.031 71 Q CA -0.786 54.804 55.803 -0.355 0.000 0.804 71 Q CB 1.818 30.397 28.738 -0.264 0.000 1.286 71 Q HN 0.634 nan 8.270 nan 0.000 0.448 72 F N 2.082 121.924 119.950 -0.179 0.000 2.578 72 F HA 0.788 5.322 4.527 0.012 0.000 0.311 72 F C -2.879 172.826 175.800 -0.158 0.000 1.094 72 F CA -2.823 55.020 58.000 -0.260 0.000 0.923 72 F CB 1.196 40.085 39.000 -0.185 0.000 1.230 72 F HN 0.303 nan 8.300 nan 0.000 0.450 73 P HA 0.275 nan 4.420 nan 0.000 0.281 73 P C -0.177 177.011 177.300 -0.185 0.000 1.249 73 P CA -0.162 62.683 63.100 -0.425 0.000 0.810 73 P CB 2.157 33.565 31.700 -0.486 0.000 1.008 74 T N -0.954 113.521 114.554 -0.132 0.000 3.151 74 T HA 0.271 4.628 4.350 0.012 0.000 0.239 74 T C 0.949 175.773 174.700 0.207 0.000 0.979 74 T CA 0.544 62.741 62.100 0.162 0.000 1.194 74 T CB -0.495 68.524 68.868 0.253 0.000 0.982 74 T HN 0.427 nan 8.240 nan 0.000 0.428 75 V N -1.170 118.803 119.914 0.098 0.000 3.167 75 V HA 0.752 4.880 4.120 0.012 0.000 0.310 75 V C -1.528 174.648 176.094 0.136 0.000 1.207 75 V CA -1.732 60.642 62.300 0.125 0.000 1.059 75 V CB 1.982 33.846 31.823 0.068 0.000 1.079 75 V HN 0.398 nan 8.190 nan 0.000 0.446 76 I N 1.240 121.944 120.570 0.223 0.000 2.406 76 I HA 0.789 4.966 4.170 0.012 0.000 0.290 76 I C 0.592 176.890 176.117 0.302 0.000 0.999 76 I CA -0.160 61.296 61.300 0.260 0.000 1.124 76 I CB 1.486 39.638 38.000 0.253 0.000 1.289 76 I HN 1.028 nan 8.210 nan 0.000 0.441 77 G N 3.440 112.411 108.800 0.286 0.000 3.140 77 G HA2 0.847 4.815 3.960 0.012 0.000 0.271 77 G HA3 0.847 4.815 3.960 0.012 0.000 0.271 77 G C -1.044 173.445 174.900 -0.685 0.000 1.370 77 G CA -0.937 44.051 45.100 -0.188 0.000 1.014 77 G HN 0.749 nan 8.290 nan 0.000 0.541 78 G N -1.639 106.363 108.800 -1.330 0.000 2.706 78 G HA2 0.553 4.520 3.960 0.012 0.000 0.297 78 G HA3 0.553 4.520 3.960 0.012 0.000 0.297 78 G C -1.523 173.100 174.900 -0.462 0.000 1.403 78 G CA -0.360 44.076 45.100 -1.106 0.000 0.954 78 G HN 0.729 nan 8.290 nan 0.000 0.500 79 V N 1.259 121.203 119.914 0.050 0.000 2.481 79 V HA 0.661 4.788 4.120 0.012 0.000 0.286 79 V C 0.594 176.875 176.094 0.312 0.000 1.042 79 V CA -0.472 61.932 62.300 0.173 0.000 0.928 79 V CB 1.099 33.094 31.823 0.287 0.000 0.986 79 V HN 0.933 nan 8.190 nan 0.000 0.462 80 V N 3.532 123.572 119.914 0.210 0.000 3.046 80 V HA 0.648 4.775 4.120 0.012 0.000 0.316 80 V C -0.886 175.368 176.094 0.266 0.000 1.104 80 V CA -1.021 61.454 62.300 0.291 0.000 1.006 80 V CB 2.338 34.222 31.823 0.102 0.000 1.058 80 V HN 0.499 nan 8.190 nan 0.000 0.440 81 L N 2.867 124.286 121.223 0.327 0.000 2.264 81 L HA 0.684 5.031 4.340 0.012 0.000 0.287 81 L C 0.627 177.656 176.870 0.264 0.000 1.039 81 L CA -0.083 54.929 54.840 0.286 0.000 0.829 81 L CB 0.479 42.743 42.059 0.342 0.000 1.211 81 L HN 1.061 nan 8.230 nan 0.000 0.427 82 A N 4.600 127.535 122.820 0.192 0.000 2.363 82 A HA 0.660 4.987 4.320 0.012 0.000 0.270 82 A C -0.020 177.637 177.584 0.121 0.000 1.121 82 A CA -0.333 51.797 52.037 0.156 0.000 0.800 82 A CB 0.859 19.918 19.000 0.100 0.000 1.052 82 A HN 0.570 nan 8.150 nan 0.000 0.493 83 V N 0.032 119.984 119.914 0.062 0.000 3.007 83 V HA 0.721 4.849 4.120 0.012 0.000 0.311 83 V C -0.699 175.355 176.094 -0.066 0.000 1.120 83 V CA -1.058 61.240 62.300 -0.003 0.000 0.980 83 V CB 2.248 33.998 31.823 -0.121 0.000 1.033 83 V HN 0.780 nan 8.190 nan 0.000 0.429 84 N N 2.430 121.081 118.700 -0.080 0.000 2.746 84 N HA 0.504 5.251 4.740 0.012 0.000 0.250 84 N C -1.320 174.091 175.510 -0.165 0.000 1.146 84 N CA -0.365 52.635 53.050 -0.082 0.000 0.828 84 N CB 0.523 39.005 38.487 -0.007 0.000 1.158 84 N HN 0.845 nan 8.380 nan 0.000 0.519 85 I N 3.956 124.363 120.570 -0.272 0.000 2.405 85 I HA 0.325 4.502 4.170 0.012 0.000 0.280 85 I C -1.942 174.048 176.117 -0.211 0.000 1.027 85 I CA -1.933 59.142 61.300 -0.375 0.000 1.161 85 I CB 1.905 39.516 38.000 -0.649 0.000 1.300 85 I HN 0.185 nan 8.210 nan 0.000 0.463 86 P HA 0.033 nan 4.420 nan 0.000 0.265 86 P C 0.795 178.046 177.300 -0.081 0.000 1.193 86 P CA 0.706 63.758 63.100 -0.081 0.000 0.765 86 P CB 1.001 32.675 31.700 -0.043 0.000 0.823 87 G N 1.069 109.828 108.800 -0.070 0.000 2.176 87 G HA2 -0.206 3.761 3.960 0.012 0.000 0.253 87 G HA3 -0.206 3.761 3.960 0.012 0.000 0.253 87 G C -0.395 174.462 174.900 -0.073 0.000 0.979 87 G CA -0.202 44.862 45.100 -0.059 0.000 0.641 87 G HN 0.519 nan 8.290 nan 0.000 0.530 88 L N 1.050 122.212 121.223 -0.102 0.000 2.346 88 L HA 0.675 5.023 4.340 0.012 0.000 0.274 88 L C 0.584 177.384 176.870 -0.116 0.000 1.007 88 L CA -0.956 53.816 54.840 -0.113 0.000 0.818 88 L CB 1.744 43.708 42.059 -0.159 0.000 1.284 88 L HN 0.358 nan 8.230 nan 0.000 0.424 89 K N 0.493 120.828 120.400 -0.107 0.000 2.168 89 K HA 0.561 4.888 4.320 0.012 0.000 0.239 89 K C -0.121 176.380 176.600 -0.164 0.000 0.999 89 K CA -0.655 55.559 56.287 -0.121 0.000 0.900 89 K CB 1.304 33.745 32.500 -0.097 0.000 1.111 89 K HN 0.375 nan 8.250 nan 0.000 0.452 90 S N -0.580 114.988 115.700 -0.220 0.000 2.516 90 S HA 0.313 4.790 4.470 0.012 0.000 0.282 90 S C 1.010 175.400 174.600 -0.349 0.000 1.286 90 S CA 1.077 59.051 58.200 -0.377 0.000 1.066 90 S CB -0.823 62.043 63.200 -0.557 0.000 0.884 90 S HN 0.983 nan 8.310 nan 0.000 0.491 91 G N 4.053 112.665 108.800 -0.312 0.000 2.195 91 G HA2 -0.208 3.760 3.960 0.012 0.000 0.246 91 G HA3 -0.208 3.760 3.960 0.012 0.000 0.246 91 G C 0.668 175.555 174.900 -0.022 0.000 0.984 91 G CA 0.501 45.540 45.100 -0.102 0.000 0.633 91 G HN 0.686 nan 8.290 nan 0.000 0.525 92 E N -0.749 119.418 120.200 -0.055 0.000 2.072 92 E HA 0.113 4.470 4.350 0.012 0.000 0.190 92 E C 1.314 177.918 176.600 0.006 0.000 0.982 92 E CA 0.531 56.915 56.400 -0.025 0.000 0.803 92 E CB 0.191 29.862 29.700 -0.049 0.000 0.755 92 E HN 0.506 nan 8.360 nan 0.000 0.453 93 L N 1.398 122.624 121.223 0.005 0.000 2.349 93 L HA 0.145 4.493 4.340 0.012 0.000 0.275 93 L C -0.733 176.196 176.870 0.099 0.000 1.115 93 L CA -0.199 54.667 54.840 0.042 0.000 0.820 93 L CB 1.321 43.385 42.059 0.009 0.000 1.135 93 L HN -0.292 nan 8.230 nan 0.000 0.445 94 V N 6.418 126.397 119.914 0.108 0.000 2.495 94 V HA 0.497 4.624 4.120 0.012 0.000 0.298 94 V C -0.070 176.104 176.094 0.134 0.000 1.031 94 V CA -0.492 61.880 62.300 0.121 0.000 0.871 94 V CB 1.616 33.494 31.823 0.092 0.000 0.988 94 V HN 0.643 nan 8.190 nan 0.000 0.432 95 L N 4.176 125.484 121.223 0.142 0.000 2.323 95 L HA 0.716 5.063 4.340 0.012 0.000 0.265 95 L C -0.743 176.184 176.870 0.095 0.000 1.012 95 L CA -0.697 54.228 54.840 0.141 0.000 0.820 95 L CB 2.383 44.558 42.059 0.194 0.000 1.334 95 L HN 0.759 nan 8.230 nan 0.000 0.427 96 D N -0.004 120.444 120.400 0.081 0.000 2.467 96 D HA 0.271 4.918 4.640 0.012 0.000 0.245 96 D C 0.812 177.148 176.300 0.061 0.000 1.038 96 D CA -0.405 53.628 54.000 0.054 0.000 1.038 96 D CB 1.499 42.318 40.800 0.031 0.000 1.278 96 D HN 0.495 nan 8.370 nan 0.000 0.564 97 G N -0.069 108.758 108.800 0.045 0.000 2.418 97 G HA2 -0.319 3.648 3.960 0.012 0.000 0.217 97 G HA3 -0.319 3.648 3.960 0.012 0.000 0.217 97 G C 1.382 176.212 174.900 -0.117 0.000 1.158 97 G CA 1.413 46.490 45.100 -0.038 0.000 0.771 97 G HN 0.587 nan 8.290 nan 0.000 0.545 98 K N 0.490 120.839 120.400 -0.086 0.000 2.032 98 K HA -0.068 4.260 4.320 0.012 0.000 0.209 98 K C 2.460 179.046 176.600 -0.024 0.000 1.048 98 K CA 2.145 58.391 56.287 -0.068 0.000 0.927 98 K CB -0.856 31.618 32.500 -0.043 0.000 0.712 98 K HN 0.242 nan 8.250 nan 0.000 0.441 99 T N 1.305 115.865 114.554 0.010 0.000 2.821 99 T HA -0.092 4.265 4.350 0.012 0.000 0.267 99 T C 1.566 176.307 174.700 0.069 0.000 1.046 99 T CA 1.155 63.279 62.100 0.040 0.000 1.139 99 T CB -0.279 68.624 68.868 0.058 0.000 0.871 99 T HN 0.151 nan 8.240 nan 0.000 0.454 100 L N 1.747 123.021 121.223 0.084 0.000 2.017 100 L HA 0.100 4.447 4.340 0.012 0.000 0.208 100 L C 2.589 179.522 176.870 0.105 0.000 1.073 100 L CA 2.020 56.952 54.840 0.152 0.000 0.745 100 L CB -1.295 40.853 42.059 0.148 0.000 0.894 100 L HN 0.289 nan 8.230 nan 0.000 0.432 101 G N -1.188 107.576 108.800 -0.060 0.000 2.440 101 G HA2 -0.288 3.679 3.960 0.012 0.000 0.218 101 G HA3 -0.288 3.679 3.960 0.012 0.000 0.218 101 G C 1.296 176.269 174.900 0.122 0.000 1.154 101 G CA 0.905 45.948 45.100 -0.095 0.000 0.767 101 G HN 0.430 nan 8.290 nan 0.000 0.552 102 D N 0.402 120.856 120.400 0.090 0.000 2.178 102 D HA -0.037 4.611 4.640 0.012 0.000 0.202 102 D C 2.518 178.872 176.300 0.090 0.000 0.974 102 D CA 0.343 54.399 54.000 0.094 0.000 0.841 102 D CB -0.088 40.739 40.800 0.045 0.000 0.953 102 D HN 0.371 nan 8.370 nan 0.000 0.478 103 I N -0.159 120.461 120.570 0.083 0.000 2.202 103 I HA -0.289 3.888 4.170 0.012 0.000 0.242 103 I C 1.960 178.094 176.117 0.029 0.000 1.091 103 I CA 0.946 62.248 61.300 0.004 0.000 1.368 103 I CB -0.172 37.825 38.000 -0.005 0.000 1.058 103 I HN -0.017 nan 8.210 nan 0.000 0.410 104 Y N 0.376 120.763 120.300 0.145 0.000 2.421 104 Y HA -0.102 4.455 4.550 0.013 0.000 0.292 104 Y C 2.136 178.303 175.900 0.445 0.000 1.136 104 Y CA 0.997 59.279 58.100 0.302 0.000 1.255 104 Y CB -0.209 38.400 38.460 0.248 0.000 0.991 104 Y HN 0.125 nan 8.280 nan 0.000 0.552 105 L N -1.439 120.038 121.223 0.422 0.000 2.554 105 L HA 0.098 4.445 4.340 0.012 0.000 0.226 105 L C 1.819 178.783 176.870 0.158 0.000 1.137 105 L CA 0.817 55.852 54.840 0.324 0.000 0.863 105 L CB -0.465 41.750 42.059 0.260 0.000 0.985 105 L HN 0.388 nan 8.230 nan 0.000 0.451 106 G N 0.080 108.937 108.800 0.096 0.000 2.148 106 G HA2 -0.325 3.642 3.960 0.012 0.000 0.254 106 G HA3 -0.325 3.642 3.960 0.012 0.000 0.254 106 G C 0.990 175.892 174.900 0.003 0.000 0.981 106 G CA 0.572 45.684 45.100 0.020 0.000 0.670 106 G HN 0.376 nan 8.290 nan 0.000 0.528 107 K N -0.721 119.691 120.400 0.020 0.000 2.296 107 K HA 0.295 4.622 4.320 0.012 0.000 0.200 107 K C 0.895 177.481 176.600 -0.024 0.000 1.048 107 K CA 0.622 56.913 56.287 0.005 0.000 0.966 107 K CB 0.389 32.904 32.500 0.024 0.000 0.754 107 K HN 0.494 nan 8.250 nan 0.000 0.466 108 I N 1.901 122.440 120.570 -0.052 0.000 2.410 108 I HA 0.106 4.284 4.170 0.012 0.000 0.286 108 I C 0.546 176.563 176.117 -0.166 0.000 1.009 108 I CA -0.408 60.833 61.300 -0.098 0.000 1.111 108 I CB 1.637 39.575 38.000 -0.102 0.000 1.262 108 I HN -0.063 nan 8.210 nan 0.000 0.443 109 K N 4.529 124.834 120.400 -0.159 0.000 2.360 109 K HA 0.305 4.633 4.320 0.012 0.000 0.196 109 K C 0.059 176.511 176.600 -0.246 0.000 1.049 109 K CA -0.059 56.115 56.287 -0.188 0.000 1.049 109 K CB 0.671 33.106 32.500 -0.109 0.000 0.881 109 K HN 0.354 nan 8.250 nan 0.000 0.542 110 K N 0.147 120.407 120.400 -0.233 0.000 2.328 110 K HA 0.181 4.508 4.320 0.012 0.000 0.246 110 K C 0.192 176.653 176.600 -0.232 0.000 0.955 110 K CA -0.568 55.601 56.287 -0.195 0.000 0.817 110 K CB 1.124 33.595 32.500 -0.048 0.000 1.208 110 K HN -0.016 nan 8.250 nan 0.000 0.432 111 W N 1.202 122.512 121.300 0.017 0.000 2.525 111 W HA -0.138 4.529 4.660 0.012 0.000 0.259 111 W C 0.972 177.505 176.519 0.022 0.000 1.253 111 W CA 0.829 58.187 57.345 0.022 0.000 1.262 111 W CB 0.316 29.788 29.460 0.020 0.000 1.122 111 W HN 0.616 nan 8.180 nan 0.000 0.607 112 D N -0.908 119.614 120.400 0.204 0.000 2.427 112 D HA 0.001 4.648 4.640 0.012 0.000 0.224 112 D C -0.491 175.856 176.300 0.078 0.000 1.157 112 D CA -0.263 53.819 54.000 0.137 0.000 0.828 112 D CB -0.950 39.914 40.800 0.107 0.000 0.974 112 D HN 0.021 nan 8.370 nan 0.000 0.498 113 D N 0.926 121.356 120.400 0.050 0.000 2.488 113 D HA -0.078 4.569 4.640 0.012 0.000 0.238 113 D C 1.416 177.738 176.300 0.036 0.000 1.138 113 D CA 0.054 54.065 54.000 0.019 0.000 0.873 113 D CB 1.039 41.828 40.800 -0.019 0.000 1.183 113 D HN 0.141 nan 8.370 nan 0.000 0.458 114 E N 2.940 123.156 120.200 0.027 0.000 2.136 114 E HA -0.358 3.999 4.350 0.012 0.000 0.202 114 E C 1.727 178.348 176.600 0.034 0.000 1.019 114 E CA 1.685 58.102 56.400 0.029 0.000 0.819 114 E CB -0.131 29.581 29.700 0.019 0.000 0.739 114 E HN 0.611 nan 8.360 nan 0.000 0.458 115 A N 0.555 123.393 122.820 0.030 0.000 1.908 115 A HA -0.164 4.163 4.320 0.012 0.000 0.218 115 A C 2.184 179.801 177.584 0.055 0.000 1.181 115 A CA 1.644 53.701 52.037 0.034 0.000 0.627 115 A CB -0.545 18.469 19.000 0.024 0.000 0.818 115 A HN 0.393 nan 8.150 nan 0.000 0.445 116 I N -0.610 120.004 120.570 0.073 0.000 2.500 116 I HA -0.147 4.030 4.170 0.012 0.000 0.252 116 I C 2.889 179.068 176.117 0.105 0.000 1.142 116 I CA 0.727 62.096 61.300 0.116 0.000 1.451 116 I CB -0.308 37.800 38.000 0.181 0.000 1.093 116 I HN 0.330 nan 8.210 nan 0.000 0.430 117 A N 1.392 124.263 122.820 0.084 0.000 1.877 117 A HA -0.222 4.106 4.320 0.012 0.000 0.216 117 A C 2.313 179.930 177.584 0.055 0.000 1.186 117 A CA 1.637 53.715 52.037 0.068 0.000 0.620 117 A CB -0.455 18.578 19.000 0.056 0.000 0.822 117 A HN 0.314 nan 8.150 nan 0.000 0.443 118 K N -0.488 119.941 120.400 0.048 0.000 2.152 118 K HA -0.053 4.274 4.320 0.012 0.000 0.206 118 K C 1.647 178.272 176.600 0.042 0.000 1.048 118 K CA 1.338 57.649 56.287 0.039 0.000 0.933 118 K CB -0.352 32.168 32.500 0.033 0.000 0.721 118 K HN 0.481 nan 8.250 nan 0.000 0.447 119 L N 0.632 121.887 121.223 0.054 0.000 2.418 119 L HA -0.026 4.322 4.340 0.012 0.000 0.218 119 L C 0.424 177.329 176.870 0.058 0.000 1.125 119 L CA 0.465 55.339 54.840 0.056 0.000 0.835 119 L CB 0.014 42.115 42.059 0.070 0.000 0.953 119 L HN 0.135 nan 8.230 nan 0.000 0.454 120 N N -0.250 118.486 118.700 0.060 0.000 2.844 120 N HA 0.178 4.926 4.740 0.012 0.000 0.268 120 N C -2.064 173.472 175.510 0.043 0.000 1.574 120 N CA -0.875 52.208 53.050 0.054 0.000 0.838 120 N CB 1.340 39.866 38.487 0.064 0.000 1.177 120 N HN -0.082 nan 8.380 nan 0.000 0.495 121 P HA -0.112 nan 4.420 nan 0.000 0.215 121 P C 1.518 178.833 177.300 0.025 0.000 1.157 121 P CA 1.227 64.345 63.100 0.029 0.000 0.874 121 P CB 0.228 31.943 31.700 0.025 0.000 0.790 122 G N -1.384 107.429 108.800 0.022 0.000 2.848 122 G HA2 0.033 4.000 3.960 0.012 0.000 0.208 122 G HA3 0.033 4.000 3.960 0.012 0.000 0.208 122 G C 0.343 175.253 174.900 0.017 0.000 1.152 122 G CA -0.100 45.010 45.100 0.017 0.000 0.789 122 G HN 0.200 nan 8.290 nan 0.000 0.531 123 L N 0.379 121.615 121.223 0.023 0.000 2.350 123 L HA 0.324 4.671 4.340 0.012 0.000 0.275 123 L C 0.279 177.163 176.870 0.024 0.000 1.099 123 L CA -0.407 54.445 54.840 0.021 0.000 0.808 123 L CB 1.527 43.602 42.059 0.026 0.000 1.149 123 L HN -0.068 nan 8.230 nan 0.000 0.442 124 K N 4.122 124.530 120.400 0.015 0.000 2.319 124 K HA 0.286 4.613 4.320 0.012 0.000 0.237 124 K C -1.099 175.513 176.600 0.019 0.000 1.113 124 K CA -0.748 55.549 56.287 0.017 0.000 1.072 124 K CB 0.354 32.858 32.500 0.007 0.000 1.734 124 K HN 0.255 nan 8.250 nan 0.000 0.429 125 L N 4.110 125.358 121.223 0.042 0.000 2.367 125 L HA 0.217 4.564 4.340 0.012 0.000 0.275 125 L C -1.648 175.270 176.870 0.080 0.000 1.129 125 L CA -2.060 52.820 54.840 0.067 0.000 0.839 125 L CB -0.345 41.786 42.059 0.120 0.000 1.133 125 L HN 0.375 nan 8.230 nan 0.000 0.453 126 P HA 0.181 nan 4.420 nan 0.000 0.276 126 P C -0.523 176.864 177.300 0.144 0.000 1.244 126 P CA -0.566 62.588 63.100 0.090 0.000 0.801 126 P CB 0.793 32.530 31.700 0.062 0.000 1.006 127 S N -0.456 115.307 115.700 0.106 0.000 3.513 127 S HA 0.186 4.663 4.470 0.012 0.000 0.209 127 S C 0.390 175.057 174.600 0.112 0.000 1.446 127 S CA -0.536 57.725 58.200 0.101 0.000 1.150 127 S CB -0.587 62.651 63.200 0.062 0.000 1.266 127 S HN 0.471 nan 8.310 nan 0.000 0.502 128 Q N 1.740 121.652 119.800 0.186 0.000 2.222 128 Q HA 0.402 4.749 4.340 0.012 0.000 0.252 128 Q C -0.717 175.404 176.000 0.203 0.000 0.926 128 Q CA -0.343 55.587 55.803 0.213 0.000 0.899 128 Q CB 0.659 29.566 28.738 0.282 0.000 1.250 128 Q HN 0.577 nan 8.270 nan 0.000 0.441 129 N N 2.084 120.860 118.700 0.126 0.000 2.525 129 N HA 0.288 5.035 4.740 0.012 0.000 0.271 129 N C -0.718 174.802 175.510 0.017 0.000 1.194 129 N CA -0.246 52.818 53.050 0.023 0.000 0.964 129 N CB 0.687 39.182 38.487 0.015 0.000 1.126 129 N HN 0.532 nan 8.380 nan 0.000 0.452 130 I N 1.634 122.079 120.570 -0.209 0.000 2.371 130 I HA 0.224 4.402 4.170 0.012 0.000 0.290 130 I C 0.082 176.139 176.117 -0.100 0.000 1.028 130 I CA -0.426 60.695 61.300 -0.299 0.000 1.345 130 I CB 0.859 38.455 38.000 -0.673 0.000 1.407 130 I HN 0.515 nan 8.210 nan 0.000 0.501 131 A N 7.488 130.324 122.820 0.026 0.000 2.322 131 A HA 0.533 4.861 4.320 0.012 0.000 0.327 131 A C -0.311 177.216 177.584 -0.096 0.000 1.394 131 A CA -0.452 51.566 52.037 -0.031 0.000 0.921 131 A CB 0.276 19.288 19.000 0.020 0.000 1.153 131 A HN 0.474 nan 8.150 nan 0.000 0.523 132 V N 3.238 123.040 119.914 -0.187 0.000 2.583 132 V HA 0.299 4.427 4.120 0.012 0.000 0.287 132 V C 0.153 176.068 176.094 -0.299 0.000 1.051 132 V CA -0.027 62.102 62.300 -0.285 0.000 1.010 132 V CB 1.261 32.831 31.823 -0.422 0.000 0.988 132 V HN 0.572 nan 8.190 nan 0.000 0.478 133 V N 5.998 125.748 119.914 -0.274 0.000 2.604 133 V HA 0.810 4.937 4.120 0.012 0.000 0.305 133 V C -0.220 175.701 176.094 -0.288 0.000 1.043 133 V CA -0.830 61.249 62.300 -0.369 0.000 0.888 133 V CB 2.017 33.592 31.823 -0.413 0.000 0.995 133 V HN 1.092 nan 8.190 nan 0.000 0.429 134 R N 2.782 123.033 120.500 -0.416 0.000 2.831 134 R HA 0.696 5.044 4.340 0.012 0.000 0.266 134 R C -0.842 175.149 176.300 -0.515 0.000 1.051 134 R CA -1.054 54.712 56.100 -0.557 0.000 0.943 134 R CB 0.674 30.377 30.300 -0.994 0.000 1.228 134 R HN 0.360 nan 8.270 nan 0.000 0.467 135 R N 0.142 120.406 120.500 -0.393 0.000 2.543 135 R HA 0.313 4.660 4.340 0.012 0.000 0.277 135 R C 0.643 176.919 176.300 -0.040 0.000 1.074 135 R CA 0.452 56.472 56.100 -0.133 0.000 1.076 135 R CB 1.028 31.379 30.300 0.086 0.000 0.993 135 R HN 0.925 nan 8.270 nan 0.000 0.459 136 A N 2.900 125.724 122.820 0.006 0.000 1.897 136 A HA 0.081 4.409 4.320 0.012 0.000 0.215 136 A C 1.169 178.829 177.584 0.128 0.000 1.181 136 A CA 1.551 53.624 52.037 0.061 0.000 0.620 136 A CB -0.141 18.890 19.000 0.052 0.000 0.821 136 A HN 0.706 nan 8.150 nan 0.000 0.443 137 G N -1.847 107.030 108.800 0.129 0.000 3.107 137 G HA2 0.460 4.427 3.960 0.012 0.000 0.232 137 G HA3 0.460 4.427 3.960 0.012 0.000 0.232 137 G C 0.234 175.246 174.900 0.187 0.000 1.339 137 G CA -0.210 44.977 45.100 0.146 0.000 1.033 137 G HN 0.710 nan 8.290 nan 0.000 0.567 138 G N -0.263 108.630 108.800 0.155 0.000 2.335 138 G HA2 0.406 4.373 3.960 0.012 0.000 0.268 138 G HA3 0.406 4.373 3.960 0.012 0.000 0.268 138 G C 0.053 175.058 174.900 0.174 0.000 1.228 138 G CA 0.844 46.042 45.100 0.164 0.000 0.968 138 G HN 0.897 nan 8.290 nan 0.000 0.459 139 S N 1.399 117.238 115.700 0.231 0.000 2.571 139 S HA 0.579 5.056 4.470 0.012 0.000 0.284 139 S C 1.296 176.067 174.600 0.285 0.000 1.128 139 S CA 0.087 58.434 58.200 0.245 0.000 0.970 139 S CB 1.630 64.997 63.200 0.279 0.000 1.039 139 S HN 0.764 nan 8.310 nan 0.000 0.485 140 G N 2.538 111.478 108.800 0.233 0.000 2.422 140 G HA2 -0.080 3.887 3.960 0.012 0.000 0.218 140 G HA3 -0.080 3.887 3.960 0.012 0.000 0.218 140 G C 1.105 176.191 174.900 0.310 0.000 1.140 140 G CA 1.368 46.608 45.100 0.232 0.000 0.775 140 G HN 0.726 nan 8.290 nan 0.000 0.545 141 T N 1.133 115.885 114.554 0.329 0.000 2.746 141 T HA -0.091 4.266 4.350 0.012 0.000 0.267 141 T C 2.808 177.768 174.700 0.434 0.000 1.039 141 T CA 1.472 63.819 62.100 0.412 0.000 1.142 141 T CB -0.216 68.917 68.868 0.441 0.000 0.866 141 T HN 0.249 nan 8.240 nan 0.000 0.444 142 S N 0.952 116.949 115.700 0.495 0.000 2.382 142 S HA -0.034 4.444 4.470 0.012 0.000 0.228 142 S C 1.606 176.428 174.600 0.368 0.000 1.027 142 S CA 0.789 59.300 58.200 0.518 0.000 0.991 142 S CB -0.464 63.133 63.200 0.661 0.000 0.823 142 S HN 0.529 nan 8.310 nan 0.000 0.469 143 F N 2.316 122.398 119.950 0.221 0.000 2.069 143 F HA -0.147 4.387 4.527 0.013 0.000 0.298 143 F C 2.350 178.221 175.800 0.118 0.000 1.113 143 F CA 1.615 59.700 58.000 0.140 0.000 1.214 143 F CB -0.672 38.391 39.000 0.104 0.000 0.978 143 F HN 0.083 nan 8.300 nan 0.000 0.474 144 V N 0.076 120.046 119.914 0.094 0.000 2.515 144 V HA -0.206 3.921 4.120 0.012 0.000 0.250 144 V C 2.186 178.281 176.094 0.001 0.000 1.058 144 V CA 1.972 64.262 62.300 -0.017 0.000 1.064 144 V CB -1.012 30.898 31.823 0.145 0.000 0.675 144 V HN 0.425 nan 8.190 nan 0.000 0.461 145 F N 2.898 122.770 119.950 -0.129 0.000 2.102 145 F HA -0.109 4.425 4.527 0.012 0.000 0.298 145 F C 2.717 178.352 175.800 -0.274 0.000 1.105 145 F CA 2.608 60.454 58.000 -0.256 0.000 1.239 145 F CB -0.931 37.701 39.000 -0.613 0.000 0.991 145 F HN 0.425 nan 8.300 nan 0.000 0.474 146 T N -3.003 111.420 114.554 -0.218 0.000 2.915 146 T HA -0.103 4.254 4.350 0.012 0.000 0.269 146 T C 2.162 176.686 174.700 -0.294 0.000 1.071 146 T CA 1.356 63.295 62.100 -0.269 0.000 1.132 146 T CB -0.734 68.141 68.868 0.011 0.000 0.878 146 T HN 0.210 nan 8.240 nan 0.000 0.479 147 S N 0.536 116.023 115.700 -0.356 0.000 2.383 147 S HA 0.006 4.484 4.470 0.012 0.000 0.227 147 S C 1.542 175.989 174.600 -0.255 0.000 1.026 147 S CA 0.929 58.921 58.200 -0.346 0.000 0.981 147 S CB -0.570 62.355 63.200 -0.458 0.000 0.818 147 S HN 0.679 nan 8.310 nan 0.000 0.472 148 Y N 2.417 122.503 120.300 -0.356 0.000 2.133 148 Y HA -0.028 4.530 4.550 0.012 0.000 0.287 148 Y C 1.859 177.501 175.900 -0.430 0.000 1.134 148 Y CA 1.212 59.103 58.100 -0.348 0.000 1.133 148 Y CB -0.590 37.667 38.460 -0.338 0.000 0.987 148 Y HN 0.120 nan 8.280 nan 0.000 0.502 149 L N -0.110 120.614 121.223 -0.832 0.000 2.042 149 L HA -0.243 4.105 4.340 0.012 0.000 0.210 149 L C 2.737 179.239 176.870 -0.614 0.000 1.076 149 L CA 1.297 55.539 54.840 -0.996 0.000 0.749 149 L CB -1.090 40.008 42.059 -1.602 0.000 0.893 149 L HN 0.369 nan 8.230 nan 0.000 0.432 150 A N -0.158 122.458 122.820 -0.341 0.000 2.019 150 A HA -0.191 4.136 4.320 0.012 0.000 0.219 150 A C 2.299 179.775 177.584 -0.180 0.000 1.164 150 A CA 1.452 53.437 52.037 -0.086 0.000 0.644 150 A CB -0.269 18.717 19.000 -0.023 0.000 0.805 150 A HN 0.344 nan 8.150 nan 0.000 0.449 151 K N -0.506 119.717 120.400 -0.294 0.000 2.167 151 K HA -0.018 4.309 4.320 0.012 0.000 0.203 151 K C 1.524 177.944 176.600 -0.300 0.000 1.052 151 K CA 1.449 57.576 56.287 -0.265 0.000 0.956 151 K CB -0.011 32.321 32.500 -0.279 0.000 0.735 151 K HN 0.526 nan 8.250 nan 0.000 0.451 152 V N -2.245 117.399 119.914 -0.450 0.000 3.643 152 V HA 0.201 4.329 4.120 0.012 0.000 0.280 152 V C 0.107 176.044 176.094 -0.261 0.000 1.351 152 V CA -0.361 61.707 62.300 -0.386 0.000 1.073 152 V CB 0.001 31.487 31.823 -0.561 0.000 0.863 152 V HN 0.120 nan 8.190 nan 0.000 0.436 153 N N 1.176 119.743 118.700 -0.221 0.000 2.549 153 N HA 0.212 4.959 4.740 0.012 0.000 0.281 153 N C 0.544 176.044 175.510 -0.017 0.000 1.084 153 N CA -0.092 52.900 53.050 -0.098 0.000 0.862 153 N CB 2.315 40.751 38.487 -0.086 0.000 1.333 153 N HN 0.388 nan 8.380 nan 0.000 0.523 154 E N 2.053 122.238 120.200 -0.025 0.000 2.118 154 E HA -0.218 4.139 4.350 0.012 0.000 0.195 154 E C 1.007 177.612 176.600 0.008 0.000 0.992 154 E CA 1.231 57.622 56.400 -0.016 0.000 0.804 154 E CB 0.310 29.993 29.700 -0.027 0.000 0.741 154 E HN 0.715 nan 8.360 nan 0.000 0.458 155 E N -0.023 120.194 120.200 0.027 0.000 2.106 155 E HA -0.193 4.164 4.350 0.012 0.000 0.192 155 E C 1.812 178.433 176.600 0.034 0.000 0.984 155 E CA 0.942 57.355 56.400 0.022 0.000 0.806 155 E CB -0.289 29.432 29.700 0.035 0.000 0.750 155 E HN 0.468 nan 8.360 nan 0.000 0.458 156 W N 2.155 123.400 121.300 -0.091 0.000 2.355 156 W HA -0.195 4.472 4.660 0.012 0.000 0.309 156 W C 2.077 178.517 176.519 -0.131 0.000 1.206 156 W CA 1.704 58.983 57.345 -0.110 0.000 1.284 156 W CB -0.263 29.110 29.460 -0.145 0.000 1.145 156 W HN 0.017 nan 8.180 nan 0.000 0.502 157 K N 0.491 120.966 120.400 0.125 0.000 2.032 157 K HA -0.236 4.091 4.320 0.012 0.000 0.209 157 K C 1.619 178.166 176.600 -0.088 0.000 1.048 157 K CA 2.067 58.365 56.287 0.017 0.000 0.927 157 K CB -0.437 32.063 32.500 0.000 0.000 0.712 157 K HN 0.009 nan 8.250 nan 0.000 0.441 158 N N 0.537 119.186 118.700 -0.084 0.000 2.354 158 N HA -0.068 4.679 4.740 0.012 0.000 0.179 158 N C 1.059 176.482 175.510 -0.145 0.000 1.021 158 N CA 0.888 53.879 53.050 -0.099 0.000 0.887 158 N CB -0.074 38.371 38.487 -0.069 0.000 0.974 158 N HN 0.360 nan 8.380 nan 0.000 0.437 159 N N -0.269 118.307 118.700 -0.207 0.000 2.407 159 N HA -0.000 4.747 4.740 0.012 0.000 0.182 159 N C 1.456 176.737 175.510 -0.382 0.000 1.079 159 N CA 0.345 53.246 53.050 -0.248 0.000 0.882 159 N CB 1.144 39.511 38.487 -0.200 0.000 1.106 159 N HN 0.069 nan 8.380 nan 0.000 0.461 160 V N -0.614 118.927 119.914 -0.621 0.000 3.371 160 V HA 0.398 4.525 4.120 0.012 0.000 0.246 160 V C 0.878 176.601 176.094 -0.618 0.000 1.303 160 V CA 1.118 62.942 62.300 -0.792 0.000 1.156 160 V CB 0.070 31.108 31.823 -1.309 0.000 0.929 160 V HN 0.313 nan 8.190 nan 0.000 0.459 161 G N 0.883 109.373 108.800 -0.517 0.000 2.645 161 G HA2 -0.168 3.799 3.960 0.012 0.000 0.239 161 G HA3 -0.168 3.799 3.960 0.012 0.000 0.239 161 G C -0.139 174.713 174.900 -0.081 0.000 1.331 161 G CA -0.050 44.916 45.100 -0.223 0.000 0.890 161 G HN 0.946 nan 8.290 nan 0.000 0.572 162 T N 0.332 114.854 114.554 -0.054 0.000 2.888 162 T HA 0.865 5.222 4.350 0.012 0.000 0.284 162 T C 0.555 175.256 174.700 0.002 0.000 1.017 162 T CA 0.769 62.844 62.100 -0.040 0.000 1.022 162 T CB 1.656 70.466 68.868 -0.096 0.000 1.013 162 T HN 2.299 nan 8.240 nan 0.000 0.465 163 G N 0.122 108.958 108.800 0.060 0.000 2.325 163 G HA2 0.345 4.313 3.960 0.012 0.000 0.297 163 G HA3 0.345 4.313 3.960 0.012 0.000 0.297 163 G C 0.311 175.385 174.900 0.290 0.000 1.448 163 G CA -0.588 44.631 45.100 0.198 0.000 0.838 163 G HN 0.460 nan 8.290 nan 0.000 0.579 164 S N -0.865 115.020 115.700 0.308 0.000 2.489 164 S HA 0.243 4.720 4.470 0.012 0.000 0.228 164 S C 0.810 175.578 174.600 0.280 0.000 0.995 164 S CA 1.320 59.702 58.200 0.303 0.000 0.934 164 S CB 0.088 63.410 63.200 0.203 0.000 0.771 164 S HN 0.744 nan 8.310 nan 0.000 0.522 165 T N 1.518 116.191 114.554 0.199 0.000 2.952 165 T HA 0.614 4.972 4.350 0.012 0.000 0.305 165 T C -0.743 173.967 174.700 0.017 0.000 1.064 165 T CA -0.629 61.583 62.100 0.187 0.000 1.008 165 T CB 1.975 70.933 68.868 0.150 0.000 1.078 165 T HN 0.079 nan 8.240 nan 0.000 0.459 166 V N 0.169 119.981 119.914 -0.171 0.000 3.182 166 V HA 0.714 4.841 4.120 0.012 0.000 0.308 166 V C -0.780 175.062 176.094 -0.420 0.000 1.240 166 V CA -1.445 60.620 62.300 -0.392 0.000 1.063 166 V CB 2.165 33.594 31.823 -0.656 0.000 1.076 166 V HN 0.781 nan 8.190 nan 0.000 0.446 167 K N 1.298 121.494 120.400 -0.340 0.000 2.219 167 K HA 0.288 4.615 4.320 0.012 0.000 0.280 167 K C -1.183 175.293 176.600 -0.205 0.000 1.104 167 K CA -0.427 55.755 56.287 -0.176 0.000 0.925 167 K CB 0.130 32.553 32.500 -0.128 0.000 1.261 167 K HN 0.704 nan 8.250 nan 0.000 0.445 168 W N 5.689 127.018 121.300 0.050 0.000 2.381 168 W HA 0.122 4.789 4.660 0.012 0.000 0.321 168 W C -1.334 175.218 176.519 0.055 0.000 1.407 168 W CA -1.747 55.664 57.345 0.111 0.000 1.274 168 W CB 0.363 29.948 29.460 0.209 0.000 1.310 168 W HN 0.632 nan 8.180 nan 0.000 0.551 169 P HA -0.157 nan 4.420 nan 0.000 0.216 169 P C -0.387 177.008 177.300 0.158 0.000 1.150 169 P CA 1.707 64.888 63.100 0.135 0.000 0.843 169 P CB 0.114 31.890 31.700 0.126 0.000 0.787 170 I N -6.830 113.871 120.570 0.219 0.000 3.229 170 I HA 0.762 4.939 4.170 0.012 0.000 0.313 170 I C -0.382 175.791 176.117 0.094 0.000 1.317 170 I CA -0.987 60.381 61.300 0.115 0.000 0.940 170 I CB 1.220 39.241 38.000 0.035 0.000 1.315 170 I HN -0.020 nan 8.210 nan 0.000 0.484 171 G N 1.129 109.918 108.800 -0.018 0.000 2.592 171 G HA2 0.210 4.177 3.960 0.012 0.000 0.685 171 G HA3 0.210 4.177 3.960 0.012 0.000 0.685 171 G C -1.473 173.338 174.900 -0.148 0.000 1.278 171 G CA -1.126 43.901 45.100 -0.122 0.000 0.822 171 G HN 0.763 nan 8.290 nan 0.000 0.652 172 L N 0.845 121.907 121.223 -0.267 0.000 2.375 172 L HA 0.672 5.019 4.340 0.012 0.000 0.271 172 L C 1.365 178.055 176.870 -0.301 0.000 1.107 172 L CA -0.317 54.351 54.840 -0.287 0.000 0.806 172 L CB 1.355 43.076 42.059 -0.564 0.000 1.146 172 L HN 0.877 nan 8.230 nan 0.000 0.447 173 G N 0.645 109.375 108.800 -0.118 0.000 2.338 173 G HA2 0.555 4.522 3.960 0.012 0.000 0.298 173 G HA3 0.555 4.522 3.960 0.012 0.000 0.298 173 G C -0.293 174.636 174.900 0.049 0.000 1.140 173 G CA -0.283 44.770 45.100 -0.078 0.000 0.860 173 G HN 0.753 nan 8.290 nan 0.000 0.470 174 G N 0.665 109.460 108.800 -0.007 0.000 2.448 174 G HA2 0.545 4.512 3.960 0.012 0.000 0.324 174 G HA3 0.545 4.512 3.960 0.012 0.000 0.324 174 G C -0.725 174.184 174.900 0.015 0.000 1.203 174 G CA -0.795 44.367 45.100 0.103 0.000 0.954 174 G HN 0.613 nan 8.290 nan 0.000 0.480 175 K N 1.367 121.783 120.400 0.026 0.000 2.253 175 K HA 0.542 4.869 4.320 0.012 0.000 0.277 175 K C 0.642 177.228 176.600 -0.024 0.000 1.053 175 K CA 0.582 56.872 56.287 0.006 0.000 0.892 175 K CB 0.402 32.911 32.500 0.015 0.000 1.102 175 K HN 1.318 nan 8.250 nan 0.000 0.469 176 G N 3.126 111.905 108.800 -0.034 0.000 2.814 176 G HA2 -0.257 3.711 3.960 0.012 0.000 0.677 176 G HA3 -0.257 3.711 3.960 0.012 0.000 0.677 176 G C 0.299 175.087 174.900 -0.187 0.000 1.429 176 G CA -0.387 44.671 45.100 -0.070 0.000 0.868 176 G HN 0.752 nan 8.290 nan 0.000 0.553 177 N N 0.739 119.235 118.700 -0.340 0.000 2.166 177 N HA -0.133 4.614 4.740 0.012 0.000 0.186 177 N C 2.079 177.229 175.510 -0.601 0.000 1.019 177 N CA 1.939 54.592 53.050 -0.662 0.000 0.856 177 N CB -0.193 37.487 38.487 -1.346 0.000 0.993 177 N HN 0.787 nan 8.380 nan 0.000 0.426 178 D N -0.247 119.916 120.400 -0.396 0.000 2.117 178 D HA -0.120 4.527 4.640 0.012 0.000 0.197 178 D C 1.914 178.186 176.300 -0.047 0.000 0.987 178 D CA 1.213 55.176 54.000 -0.062 0.000 0.829 178 D CB -0.896 39.948 40.800 0.073 0.000 0.961 178 D HN 0.173 nan 8.370 nan 0.000 0.460 179 G N 1.094 109.856 108.800 -0.063 0.000 2.408 179 G HA2 -0.131 3.836 3.960 0.012 0.000 0.217 179 G HA3 -0.131 3.836 3.960 0.012 0.000 0.217 179 G C 1.918 176.829 174.900 0.019 0.000 1.150 179 G CA 0.424 45.514 45.100 -0.017 0.000 0.776 179 G HN 0.284 nan 8.290 nan 0.000 0.542 180 I N 1.227 121.755 120.570 -0.070 0.000 2.252 180 I HA -0.138 4.040 4.170 0.012 0.000 0.245 180 I C 3.312 179.417 176.117 -0.020 0.000 1.102 180 I CA 0.874 62.124 61.300 -0.084 0.000 1.385 180 I CB -0.328 37.502 38.000 -0.283 0.000 1.064 180 I HN 0.248 nan 8.210 nan 0.000 0.414 181 A N 1.082 123.879 122.820 -0.038 0.000 1.892 181 A HA -0.241 4.087 4.320 0.012 0.000 0.218 181 A C 2.553 180.163 177.584 0.042 0.000 1.188 181 A CA 2.186 54.233 52.037 0.016 0.000 0.631 181 A CB -0.852 18.182 19.000 0.057 0.000 0.822 181 A HN 0.452 nan 8.150 nan 0.000 0.447 182 A N -1.663 121.179 122.820 0.037 0.000 1.902 182 A HA 0.006 4.334 4.320 0.012 0.000 0.217 182 A C 2.002 179.614 177.584 0.047 0.000 1.181 182 A CA 1.564 53.611 52.037 0.016 0.000 0.623 182 A CB -0.673 18.309 19.000 -0.030 0.000 0.818 182 A HN 0.466 nan 8.150 nan 0.000 0.443 183 F N 0.278 120.202 119.950 -0.044 0.000 2.102 183 F HA -0.147 4.387 4.527 0.012 0.000 0.298 183 F C 2.507 178.291 175.800 -0.026 0.000 1.105 183 F CA 1.583 59.559 58.000 -0.040 0.000 1.239 183 F CB -0.481 38.483 39.000 -0.059 0.000 0.991 183 F HN 0.035 nan 8.300 nan 0.000 0.474 184 V N -0.256 119.783 119.914 0.209 0.000 2.332 184 V HA -0.343 3.784 4.120 0.012 0.000 0.248 184 V C 2.333 178.480 176.094 0.089 0.000 1.055 184 V CA 2.184 64.552 62.300 0.112 0.000 1.038 184 V CB -0.788 31.071 31.823 0.061 0.000 0.651 184 V HN 0.385 nan 8.190 nan 0.000 0.450 185 Q N 0.340 120.182 119.800 0.070 0.000 2.291 185 Q HA -0.216 4.132 4.340 0.012 0.000 0.206 185 Q C 2.232 178.252 176.000 0.035 0.000 0.976 185 Q CA 1.662 57.487 55.803 0.037 0.000 0.875 185 Q CB 0.066 28.817 28.738 0.022 0.000 0.927 185 Q HN 0.806 nan 8.270 nan 0.000 0.450 186 R N -1.181 119.353 120.500 0.057 0.000 2.365 186 R HA 0.235 4.582 4.340 0.012 0.000 0.223 186 R C -0.135 176.213 176.300 0.081 0.000 0.899 186 R CA -0.119 56.005 56.100 0.041 0.000 1.059 186 R CB 0.404 30.698 30.300 -0.011 0.000 1.086 186 R HN 0.048 nan 8.270 nan 0.000 0.522 187 L N 2.837 124.138 121.223 0.130 0.000 2.316 187 L HA 0.542 4.890 4.340 0.012 0.000 0.280 187 L C -2.530 174.398 176.870 0.096 0.000 1.006 187 L CA -2.436 52.485 54.840 0.135 0.000 0.836 187 L CB 1.942 44.120 42.059 0.199 0.000 1.221 187 L HN -0.175 nan 8.230 nan 0.000 0.418 188 P HA 0.140 nan 4.420 nan 0.000 0.271 188 P C 0.814 178.177 177.300 0.104 0.000 1.226 188 P CA 0.523 63.658 63.100 0.060 0.000 0.765 188 P CB 1.014 32.742 31.700 0.046 0.000 0.835 189 G N 2.225 111.094 108.800 0.114 0.000 2.175 189 G HA2 -0.153 3.815 3.960 0.012 0.000 0.244 189 G HA3 -0.153 3.815 3.960 0.012 0.000 0.244 189 G C 0.410 175.554 174.900 0.407 0.000 0.982 189 G CA -0.090 45.193 45.100 0.306 0.000 0.641 189 G HN 0.814 nan 8.290 nan 0.000 0.527 190 A N -0.088 122.855 122.820 0.206 0.000 2.425 190 A HA 0.705 5.032 4.320 0.012 0.000 0.249 190 A C 0.193 177.909 177.584 0.220 0.000 1.084 190 A CA 0.591 52.725 52.037 0.162 0.000 0.781 190 A CB 0.583 19.632 19.000 0.082 0.000 1.019 190 A HN 1.471 nan 8.150 nan 0.000 0.490 191 I N 1.401 122.096 120.570 0.208 0.000 2.498 191 I HA 0.713 4.890 4.170 0.012 0.000 0.290 191 I C 0.072 176.276 176.117 0.145 0.000 1.032 191 I CA -0.224 61.232 61.300 0.259 0.000 1.073 191 I CB 1.877 40.134 38.000 0.429 0.000 1.251 191 I HN 0.730 nan 8.210 nan 0.000 0.426 192 G N 5.689 114.560 108.800 0.119 0.000 2.667 192 G HA2 0.490 4.458 3.960 0.012 0.000 0.298 192 G HA3 0.490 4.458 3.960 0.012 0.000 0.298 192 G C -1.923 172.956 174.900 -0.036 0.000 1.377 192 G CA -0.573 44.518 45.100 -0.015 0.000 0.964 192 G HN 0.625 nan 8.290 nan 0.000 0.493 193 Y N 0.343 120.517 120.300 -0.211 0.000 2.326 193 Y HA 0.735 5.292 4.550 0.012 0.000 0.337 193 Y C 0.045 175.827 175.900 -0.196 0.000 1.023 193 Y CA -1.635 56.270 58.100 -0.324 0.000 1.143 193 Y CB 1.397 39.304 38.460 -0.921 0.000 1.183 193 Y HN 0.564 nan 8.280 nan 0.000 0.485 194 V N -0.046 119.851 119.914 -0.028 0.000 3.114 194 V HA 0.511 4.638 4.120 0.012 0.000 0.308 194 V C -0.457 175.641 176.094 0.008 0.000 1.168 194 V CA -1.263 60.996 62.300 -0.068 0.000 1.015 194 V CB 1.975 33.755 31.823 -0.072 0.000 1.050 194 V HN 0.840 nan 8.190 nan 0.000 0.433 195 E N 0.869 121.057 120.200 -0.020 0.000 2.392 195 E HA 0.069 4.426 4.350 0.012 0.000 0.264 195 E C 0.386 176.937 176.600 -0.082 0.000 1.024 195 E CA 0.018 56.319 56.400 -0.164 0.000 0.903 195 E CB 0.842 30.335 29.700 -0.345 0.000 0.963 195 E HN 0.874 nan 8.360 nan 0.000 0.432 196 Y N 4.425 124.504 120.300 -0.368 0.000 2.096 196 Y HA -0.358 4.199 4.550 0.012 0.000 0.278 196 Y C 1.977 177.713 175.900 -0.273 0.000 1.192 196 Y CA 2.726 60.632 58.100 -0.324 0.000 1.143 196 Y CB -0.502 37.771 38.460 -0.311 0.000 0.963 196 Y HN 0.647 nan 8.280 nan 0.000 0.505 197 A N -0.985 121.584 122.820 -0.418 0.000 1.986 197 A HA -0.246 4.081 4.320 0.012 0.000 0.220 197 A C 1.981 179.304 177.584 -0.435 0.000 1.171 197 A CA 1.893 53.628 52.037 -0.504 0.000 0.640 197 A CB -1.383 17.316 19.000 -0.503 0.000 0.811 197 A HN 0.683 nan 8.150 nan 0.000 0.451 198 Y N -0.549 119.603 120.300 -0.247 0.000 2.373 198 Y HA 0.043 4.600 4.550 0.012 0.000 0.293 198 Y C 2.767 178.572 175.900 -0.157 0.000 1.129 198 Y CA 0.741 58.745 58.100 -0.160 0.000 1.226 198 Y CB -0.259 38.133 38.460 -0.114 0.000 1.000 198 Y HN 0.343 nan 8.280 nan 0.000 0.549 199 A N 0.159 122.942 122.820 -0.062 0.000 1.855 199 A HA -0.152 4.176 4.320 0.012 0.000 0.213 199 A C 2.155 179.665 177.584 -0.124 0.000 1.195 199 A CA 1.614 53.620 52.037 -0.051 0.000 0.610 199 A CB -0.545 18.457 19.000 0.002 0.000 0.837 199 A HN 0.343 nan 8.150 nan 0.000 0.444 200 K N -0.705 119.491 120.400 -0.340 0.000 2.032 200 K HA -0.190 4.137 4.320 0.012 0.000 0.209 200 K C 2.099 178.584 176.600 -0.191 0.000 1.048 200 K CA 1.650 57.751 56.287 -0.310 0.000 0.927 200 K CB -0.118 32.038 32.500 -0.573 0.000 0.712 200 K HN 0.372 nan 8.250 nan 0.000 0.441 201 Q N 0.258 119.933 119.800 -0.207 0.000 2.291 201 Q HA -0.056 4.292 4.340 0.012 0.000 0.205 201 Q C 0.924 176.872 176.000 -0.087 0.000 0.970 201 Q CA 0.909 56.625 55.803 -0.146 0.000 0.876 201 Q CB -0.040 28.591 28.738 -0.179 0.000 0.935 201 Q HN 0.394 nan 8.270 nan 0.000 0.455 202 N N 0.965 119.626 118.700 -0.065 0.000 2.230 202 N HA 0.014 4.761 4.740 0.012 0.000 0.202 202 N C -0.448 175.045 175.510 -0.029 0.000 1.119 202 N CA -0.052 52.980 53.050 -0.029 0.000 0.851 202 N CB 0.398 38.887 38.487 0.003 0.000 0.990 202 N HN 0.160 nan 8.380 nan 0.000 0.497 203 N N 0.849 119.523 118.700 -0.042 0.000 2.740 203 N HA -0.172 4.576 4.740 0.012 0.000 0.248 203 N C -0.715 174.776 175.510 -0.032 0.000 1.062 203 N CA 0.609 53.635 53.050 -0.039 0.000 0.704 203 N CB -1.546 36.918 38.487 -0.039 0.000 0.968 203 N HN 0.375 nan 8.380 nan 0.000 0.547 204 L N 0.106 121.323 121.223 -0.010 0.000 2.357 204 L HA 0.615 4.962 4.340 0.012 0.000 0.273 204 L C 1.165 178.029 176.870 -0.010 0.000 1.080 204 L CA -0.708 54.133 54.840 0.002 0.000 0.803 204 L CB 1.094 43.175 42.059 0.037 0.000 1.174 204 L HN 0.143 nan 8.230 nan 0.000 0.443 205 A N 2.457 125.238 122.820 -0.065 0.000 2.371 205 A HA 0.558 4.886 4.320 0.012 0.000 0.257 205 A C -0.917 176.632 177.584 -0.058 0.000 1.089 205 A CA -0.112 51.819 52.037 -0.178 0.000 0.794 205 A CB 0.213 19.113 19.000 -0.167 0.000 1.029 205 A HN 0.616 nan 8.150 nan 0.000 0.488 206 Y N -0.735 119.579 120.300 0.024 0.000 2.634 206 Y HA 0.774 5.331 4.550 0.013 0.000 0.340 206 Y C 0.295 176.248 175.900 0.088 0.000 1.058 206 Y CA -0.715 57.428 58.100 0.073 0.000 1.081 206 Y CB 0.644 39.169 38.460 0.109 0.000 1.295 206 Y HN 0.727 nan 8.280 nan 0.000 0.487 207 T N -1.232 113.553 114.554 0.385 0.000 2.936 207 T HA 0.584 4.941 4.350 0.012 0.000 0.282 207 T C -0.558 174.405 174.700 0.437 0.000 1.003 207 T CA -0.960 61.326 62.100 0.310 0.000 1.005 207 T CB 1.399 70.427 68.868 0.266 0.000 1.097 207 T HN 0.714 nan 8.240 nan 0.000 0.532 208 K N 0.363 120.962 120.400 0.333 0.000 2.109 208 K HA 0.741 5.068 4.320 0.012 0.000 0.243 208 K C -0.603 176.172 176.600 0.291 0.000 1.006 208 K CA -0.828 55.687 56.287 0.380 0.000 0.917 208 K CB 0.862 33.508 32.500 0.242 0.000 1.081 208 K HN 0.485 nan 8.250 nan 0.000 0.468 209 L N 1.191 122.516 121.223 0.169 0.000 2.359 209 L HA 0.524 4.871 4.340 0.012 0.000 0.256 209 L C -0.810 176.016 176.870 -0.072 0.000 1.026 209 L CA -1.352 53.452 54.840 -0.060 0.000 0.828 209 L CB 1.840 43.629 42.059 -0.451 0.000 1.406 209 L HN 0.599 nan 8.230 nan 0.000 0.413 210 I N -0.537 119.996 120.570 -0.062 0.000 2.353 210 I HA 0.467 4.645 4.170 0.012 0.000 0.293 210 I C 0.517 176.585 176.117 -0.080 0.000 0.992 210 I CA 0.173 61.449 61.300 -0.040 0.000 1.268 210 I CB 1.730 39.730 38.000 -0.000 0.000 1.387 210 I HN 0.636 nan 8.210 nan 0.000 0.478 211 S N 4.944 120.603 115.700 -0.068 0.000 2.587 211 S HA 0.397 4.875 4.470 0.012 0.000 0.260 211 S C 1.425 176.004 174.600 -0.034 0.000 1.353 211 S CA -0.123 58.035 58.200 -0.070 0.000 0.995 211 S CB 0.955 64.135 63.200 -0.033 0.000 0.912 211 S HN 1.092 nan 8.310 nan 0.000 0.568 212 A N 0.506 123.310 122.820 -0.026 0.000 1.972 212 A HA -0.066 4.261 4.320 0.012 0.000 0.219 212 A C 1.613 179.189 177.584 -0.014 0.000 1.169 212 A CA 1.613 53.643 52.037 -0.012 0.000 0.635 212 A CB -0.975 18.020 19.000 -0.009 0.000 0.810 212 A HN 0.838 nan 8.150 nan 0.000 0.446 213 D N -1.219 119.174 120.400 -0.011 0.000 2.363 213 D HA 0.221 4.869 4.640 0.012 0.000 0.220 213 D C 1.338 177.635 176.300 -0.005 0.000 0.994 213 D CA 1.204 55.200 54.000 -0.006 0.000 0.890 213 D CB -0.066 40.733 40.800 -0.001 0.000 0.906 213 D HN 0.620 nan 8.370 nan 0.000 0.530 214 G N 0.376 109.172 108.800 -0.007 0.000 2.130 214 G HA2 -0.222 3.746 3.960 0.012 0.000 0.216 214 G HA3 -0.222 3.746 3.960 0.012 0.000 0.216 214 G C 0.142 175.044 174.900 0.003 0.000 0.999 214 G CA -0.234 44.864 45.100 -0.003 0.000 0.686 214 G HN 0.126 nan 8.290 nan 0.000 0.515 215 K N 0.026 120.428 120.400 0.003 0.000 2.318 215 K HA 0.558 4.885 4.320 0.012 0.000 0.249 215 K C -2.892 173.719 176.600 0.019 0.000 0.942 215 K CA -2.183 54.112 56.287 0.013 0.000 0.808 215 K CB 2.327 34.837 32.500 0.016 0.000 1.189 215 K HN -0.048 nan 8.250 nan 0.000 0.428 216 P HA 0.087 nan 4.420 nan 0.000 0.276 216 P C -0.648 176.698 177.300 0.076 0.000 1.235 216 P CA -0.397 62.735 63.100 0.053 0.000 0.772 216 P CB 0.702 32.438 31.700 0.059 0.000 0.871 217 V N 0.423 120.409 119.914 0.120 0.000 2.914 217 V HA 0.669 4.796 4.120 0.012 0.000 0.314 217 V C -0.196 176.101 176.094 0.339 0.000 1.084 217 V CA -0.757 61.656 62.300 0.189 0.000 0.963 217 V CB 2.160 34.104 31.823 0.202 0.000 1.025 217 V HN 0.274 nan 8.190 nan 0.000 0.432 218 S N 3.273 119.106 115.700 0.221 0.000 2.617 218 S HA 0.642 5.119 4.470 0.012 0.000 0.283 218 S C -2.631 171.867 174.600 -0.172 0.000 1.189 218 S CA -1.028 57.248 58.200 0.127 0.000 1.036 218 S CB 1.625 64.841 63.200 0.027 0.000 1.014 218 S HN 0.875 nan 8.310 nan 0.000 0.522 219 P HA 0.220 nan 4.420 nan 0.000 0.286 219 P C -0.725 175.697 177.300 -1.463 0.000 1.321 219 P CA -0.195 61.968 63.100 -1.561 0.000 0.790 219 P CB 0.358 30.867 31.700 -1.986 0.000 0.897 220 T N -0.958 112.706 114.554 -1.485 0.000 2.865 220 T HA 0.214 4.572 4.350 0.012 0.000 0.294 220 T C 1.000 174.731 174.700 -1.615 0.000 1.119 220 T CA -0.658 60.699 62.100 -1.239 0.000 1.007 220 T CB 1.855 70.367 68.868 -0.593 0.000 1.225 220 T HN 0.250 nan 8.240 nan 0.000 0.515 221 E N 0.577 120.222 120.200 -0.926 0.000 2.118 221 E HA -0.215 4.142 4.350 0.012 0.000 0.195 221 E C 1.323 177.701 176.600 -0.369 0.000 0.992 221 E CA 1.838 57.910 56.400 -0.547 0.000 0.804 221 E CB -0.093 29.495 29.700 -0.187 0.000 0.741 221 E HN 0.756 nan 8.360 nan 0.000 0.458 222 E N 0.455 120.463 120.200 -0.320 0.000 2.150 222 E HA -0.089 4.268 4.350 0.012 0.000 0.193 222 E C 1.787 178.303 176.600 -0.140 0.000 0.985 222 E CA 1.016 57.318 56.400 -0.163 0.000 0.814 222 E CB -0.127 29.498 29.700 -0.124 0.000 0.752 222 E HN 0.250 nan 8.360 nan 0.000 0.466 223 N N -0.280 118.255 118.700 -0.274 0.000 2.331 223 N HA -0.062 4.686 4.740 0.012 0.000 0.180 223 N C 1.094 176.666 175.510 0.103 0.000 1.019 223 N CA 0.622 53.607 53.050 -0.107 0.000 0.881 223 N CB -0.081 38.336 38.487 -0.118 0.000 0.972 223 N HN 0.112 nan 8.380 nan 0.000 0.435 224 F N 1.355 121.300 119.950 -0.009 0.000 2.128 224 F HA 0.110 4.644 4.527 0.012 0.000 0.295 224 F C 2.419 178.273 175.800 0.089 0.000 1.100 224 F CA 0.198 58.226 58.000 0.047 0.000 1.260 224 F CB -1.298 37.680 39.000 -0.037 0.000 1.009 224 F HN -0.022 nan 8.300 nan 0.000 0.476 225 A N 0.595 123.556 122.820 0.236 0.000 1.908 225 A HA -0.222 4.106 4.320 0.012 0.000 0.218 225 A C 2.187 179.865 177.584 0.156 0.000 1.181 225 A CA 1.960 54.106 52.037 0.180 0.000 0.627 225 A CB -0.923 18.144 19.000 0.111 0.000 0.818 225 A HN 0.343 nan 8.150 nan 0.000 0.445 226 N N 0.507 119.279 118.700 0.118 0.000 2.104 226 N HA -0.148 4.599 4.740 0.012 0.000 0.190 226 N C 1.823 177.400 175.510 0.112 0.000 1.024 226 N CA 1.641 54.749 53.050 0.097 0.000 0.853 226 N CB -0.640 37.889 38.487 0.071 0.000 1.008 226 N HN 0.484 nan 8.380 nan 0.000 0.424 227 A N 0.374 123.284 122.820 0.150 0.000 2.070 227 A HA 0.063 4.391 4.320 0.012 0.000 0.220 227 A C 2.070 179.720 177.584 0.110 0.000 1.159 227 A CA 1.762 53.879 52.037 0.133 0.000 0.656 227 A CB -0.382 18.725 19.000 0.180 0.000 0.800 227 A HN 0.333 nan 8.150 nan 0.000 0.453 228 A N -1.025 121.886 122.820 0.150 0.000 2.267 228 A HA 0.200 4.528 4.320 0.012 0.000 0.213 228 A C 1.777 179.444 177.584 0.138 0.000 1.192 228 A CA 0.527 52.656 52.037 0.153 0.000 0.851 228 A CB -0.143 19.047 19.000 0.317 0.000 0.881 228 A HN 0.442 nan 8.150 nan 0.000 0.494 229 K N -0.135 120.338 120.400 0.122 0.000 2.160 229 K HA -0.152 4.176 4.320 0.012 0.000 0.206 229 K C 1.663 178.300 176.600 0.062 0.000 1.047 229 K CA 1.340 57.692 56.287 0.108 0.000 0.930 229 K CB -0.213 32.336 32.500 0.082 0.000 0.720 229 K HN 0.458 nan 8.250 nan 0.000 0.450 230 G N 0.497 109.306 108.800 0.015 0.000 2.985 230 G HA2 0.151 4.118 3.960 0.012 0.000 0.209 230 G HA3 0.151 4.118 3.960 0.012 0.000 0.209 230 G C 0.160 174.999 174.900 -0.101 0.000 1.165 230 G CA 0.016 45.101 45.100 -0.026 0.000 0.776 230 G HN 0.253 nan 8.290 nan 0.000 0.541 231 A N 0.557 123.257 122.820 -0.200 0.000 2.409 231 A HA 0.423 4.750 4.320 0.012 0.000 0.262 231 A C -0.305 177.017 177.584 -0.437 0.000 1.113 231 A CA -0.303 51.450 52.037 -0.473 0.000 0.790 231 A CB 0.486 18.903 19.000 -0.972 0.000 1.046 231 A HN 0.073 nan 8.150 nan 0.000 0.496 232 D N 2.658 122.875 120.400 -0.305 0.000 2.563 232 D HA 0.206 4.854 4.640 0.012 0.000 0.222 232 D C 0.571 176.836 176.300 -0.058 0.000 1.145 232 D CA -0.377 53.551 54.000 -0.119 0.000 1.001 232 D CB -0.277 40.482 40.800 -0.068 0.000 1.049 232 D HN 0.610 nan 8.370 nan 0.000 0.515 233 W N 1.346 122.683 121.300 0.062 0.000 2.350 233 W HA -0.219 4.448 4.660 0.010 0.000 0.289 233 W C 2.615 179.151 176.519 0.028 0.000 1.215 233 W CA 0.912 58.315 57.345 0.096 0.000 1.236 233 W CB -0.342 29.203 29.460 0.141 0.000 1.130 233 W HN 0.378 nan 8.180 nan 0.000 0.541 234 S N 0.234 116.066 115.700 0.220 0.000 2.419 234 S HA -0.236 4.242 4.470 0.012 0.000 0.235 234 S C 1.669 176.278 174.600 0.016 0.000 1.019 234 S CA 1.515 59.771 58.200 0.095 0.000 0.982 234 S CB -0.360 62.882 63.200 0.070 0.000 0.789 234 S HN 0.336 nan 8.310 nan 0.000 0.490 235 K N 0.826 121.236 120.400 0.016 0.000 2.076 235 K HA 0.123 4.450 4.320 0.012 0.000 0.204 235 K C 0.588 177.152 176.600 -0.061 0.000 1.051 235 K CA 1.233 57.504 56.287 -0.026 0.000 0.949 235 K CB 0.140 32.624 32.500 -0.027 0.000 0.726 235 K HN 0.400 nan 8.250 nan 0.000 0.443 236 T N -2.073 112.458 114.554 -0.039 0.000 2.907 236 T HA 0.217 4.574 4.350 0.012 0.000 0.344 236 T C -0.759 174.028 174.700 0.145 0.000 1.675 236 T CA -0.789 61.267 62.100 -0.073 0.000 1.076 236 T CB 0.178 69.027 68.868 -0.033 0.000 1.483 236 T HN -0.065 nan 8.240 nan 0.000 0.487 237 F N 1.937 122.050 119.950 0.271 0.000 2.456 237 F HA 0.369 4.904 4.527 0.013 0.000 0.298 237 F C 2.205 178.343 175.800 0.563 0.000 1.104 237 F CA 0.480 58.778 58.000 0.496 0.000 1.435 237 F CB -0.435 38.801 39.000 0.394 0.000 1.078 237 F HN 0.685 nan 8.300 nan 0.000 0.546 238 A N 1.228 124.290 122.820 0.403 0.000 3.077 238 A HA 0.141 4.468 4.320 0.012 0.000 0.255 238 A C 0.427 178.128 177.584 0.194 0.000 1.728 238 A CA -0.246 51.920 52.037 0.215 0.000 1.383 238 A CB -0.983 17.983 19.000 -0.056 0.000 1.097 238 A HN 0.038 nan 8.150 nan 0.000 0.634 239 Q N 0.886 120.834 119.800 0.248 0.000 2.288 239 Q HA 0.143 4.490 4.340 0.012 0.000 0.254 239 Q C -0.805 175.242 176.000 0.078 0.000 0.932 239 Q CA -0.104 55.699 55.803 0.000 0.000 0.902 239 Q CB 1.490 29.975 28.738 -0.421 0.000 1.203 239 Q HN 0.590 nan 8.270 nan 0.000 0.415 240 D N 2.836 123.249 120.400 0.022 0.000 2.347 240 D HA 0.173 4.821 4.640 0.012 0.000 0.235 240 D C -0.117 176.191 176.300 0.012 0.000 1.149 240 D CA -0.219 53.812 54.000 0.051 0.000 0.850 240 D CB 0.432 41.248 40.800 0.028 0.000 1.061 240 D HN 0.423 nan 8.370 nan 0.000 0.487 241 L N 3.250 124.502 121.223 0.048 0.000 2.872 241 L HA 0.172 4.519 4.340 0.012 0.000 0.245 241 L C 0.822 177.721 176.870 0.048 0.000 1.211 241 L CA -0.273 54.592 54.840 0.042 0.000 1.013 241 L CB -0.019 42.092 42.059 0.087 0.000 1.326 241 L HN 0.382 nan 8.230 nan 0.000 0.525 242 T N -3.685 110.891 114.554 0.038 0.000 2.889 242 T HA 0.223 4.580 4.350 0.012 0.000 0.291 242 T C 0.749 175.481 174.700 0.053 0.000 0.995 242 T CA -0.488 61.639 62.100 0.045 0.000 1.092 242 T CB 1.293 70.206 68.868 0.075 0.000 0.954 242 T HN 0.182 nan 8.240 nan 0.000 0.506 243 N N 1.661 120.404 118.700 0.072 0.000 2.714 243 N HA -0.167 4.581 4.740 0.012 0.000 0.252 243 N C -0.549 174.970 175.510 0.015 0.000 1.014 243 N CA 0.514 53.610 53.050 0.076 0.000 0.735 243 N CB -0.722 37.836 38.487 0.119 0.000 0.924 243 N HN 0.663 nan 8.380 nan 0.000 0.540 244 Q N 0.459 120.260 119.800 0.002 0.000 2.293 244 Q HA 0.248 4.595 4.340 0.012 0.000 0.251 244 Q C 0.450 176.449 176.000 -0.001 0.000 0.930 244 Q CA -0.014 55.789 55.803 0.000 0.000 0.893 244 Q CB 0.840 29.583 28.738 0.009 0.000 1.215 244 Q HN 0.307 nan 8.270 nan 0.000 0.425 245 K N 0.227 120.625 120.400 -0.004 0.000 2.168 245 K HA 0.603 4.930 4.320 0.012 0.000 0.258 245 K C 0.205 176.808 176.600 0.006 0.000 1.010 245 K CA 0.044 56.329 56.287 -0.002 0.000 0.929 245 K CB 0.636 33.132 32.500 -0.007 0.000 0.998 245 K HN 0.835 nan 8.250 nan 0.000 0.479 246 G N 1.005 109.810 108.800 0.008 0.000 2.375 246 G HA2 -0.073 3.895 3.960 0.012 0.000 0.663 246 G HA3 -0.073 3.895 3.960 0.012 0.000 0.663 246 G C -1.618 173.294 174.900 0.019 0.000 1.391 246 G CA -1.020 44.090 45.100 0.016 0.000 0.949 246 G HN 0.454 nan 8.290 nan 0.000 0.646 247 E N 0.856 121.068 120.200 0.021 0.000 2.344 247 E HA 0.454 4.812 4.350 0.012 0.000 0.270 247 E C 0.584 177.202 176.600 0.030 0.000 1.021 247 E CA 0.760 57.173 56.400 0.022 0.000 0.887 247 E CB 0.389 30.100 29.700 0.017 0.000 0.997 247 E HN 0.532 nan 8.360 nan 0.000 0.429 248 D N 1.710 122.131 120.400 0.035 0.000 2.811 248 D HA -0.227 4.420 4.640 0.012 0.000 0.231 248 D C -0.934 175.412 176.300 0.078 0.000 1.157 248 D CA 1.144 55.174 54.000 0.050 0.000 0.716 248 D CB -1.366 39.451 40.800 0.030 0.000 1.077 248 D HN 0.432 nan 8.370 nan 0.000 0.428 249 A N 0.604 123.468 122.820 0.072 0.000 2.376 249 A HA 0.218 4.545 4.320 0.012 0.000 0.298 249 A C 0.437 178.095 177.584 0.123 0.000 1.271 249 A CA -0.495 51.600 52.037 0.097 0.000 0.926 249 A CB 0.154 19.185 19.000 0.053 0.000 1.141 249 A HN 0.379 nan 8.150 nan 0.000 0.539 250 W N 6.749 128.070 121.300 0.035 0.000 2.347 250 W HA 0.081 4.748 4.660 0.012 0.000 0.333 250 W C -1.827 174.695 176.519 0.005 0.000 1.383 250 W CA -1.388 55.983 57.345 0.044 0.000 1.283 250 W CB 0.988 30.562 29.460 0.191 0.000 1.253 250 W HN 0.614 nan 8.180 nan 0.000 0.563 251 P HA -0.090 nan 4.420 nan 0.000 0.225 251 P C 0.459 177.358 177.300 -0.670 0.000 1.156 251 P CA 1.314 64.030 63.100 -0.640 0.000 0.787 251 P CB 0.376 31.682 31.700 -0.656 0.000 0.802 252 I N 0.318 120.408 120.570 -0.801 0.000 2.578 252 I HA 0.219 4.396 4.170 0.012 0.000 0.284 252 I C -0.105 176.107 176.117 0.160 0.000 1.156 252 I CA -0.228 60.893 61.300 -0.298 0.000 1.165 252 I CB 0.458 38.304 38.000 -0.258 0.000 1.567 252 I HN -0.266 nan 8.210 nan 0.000 0.546 253 T N 1.719 116.362 114.554 0.149 0.000 2.925 253 T HA 0.575 4.933 4.350 0.012 0.000 0.285 253 T C -0.241 174.555 174.700 0.160 0.000 1.021 253 T CA -0.578 61.640 62.100 0.197 0.000 1.042 253 T CB 2.190 71.208 68.868 0.250 0.000 1.037 253 T HN 0.401 nan 8.240 nan 0.000 0.481 254 S N 0.396 116.207 115.700 0.185 0.000 2.543 254 S HA 0.560 5.038 4.470 0.012 0.000 0.274 254 S C -0.432 174.228 174.600 0.101 0.000 1.149 254 S CA -0.656 57.619 58.200 0.125 0.000 0.866 254 S CB 1.906 65.115 63.200 0.016 0.000 1.111 254 S HN 0.743 nan 8.310 nan 0.000 0.457 255 T N 1.174 115.745 114.554 0.028 0.000 2.867 255 T HA 0.761 5.118 4.350 0.012 0.000 0.286 255 T C -0.353 174.108 174.700 -0.399 0.000 1.022 255 T CA 0.052 62.092 62.100 -0.100 0.000 0.933 255 T CB 1.347 70.172 68.868 -0.072 0.000 1.280 255 T HN 0.773 nan 8.240 nan 0.000 0.566 256 T N 0.413 114.612 114.554 -0.592 0.000 2.932 256 T HA 0.625 4.983 4.350 0.012 0.000 0.318 256 T C -1.950 172.362 174.700 -0.646 0.000 1.265 256 T CA -0.605 61.189 62.100 -0.510 0.000 1.036 256 T CB 0.434 69.139 68.868 -0.272 0.000 1.209 256 T HN 0.379 nan 8.240 nan 0.000 0.484 257 F N 3.042 122.938 119.950 -0.091 0.000 2.538 257 F HA 0.735 5.270 4.527 0.013 0.000 0.325 257 F C 0.140 175.784 175.800 -0.260 0.000 1.066 257 F CA -1.250 56.628 58.000 -0.203 0.000 0.946 257 F CB 1.252 40.147 39.000 -0.176 0.000 1.199 257 F HN 0.272 nan 8.300 nan 0.000 0.473 258 I N 3.186 123.495 120.570 -0.434 0.000 2.441 258 I HA 0.400 4.578 4.170 0.012 0.000 0.295 258 I C -0.630 175.255 176.117 -0.385 0.000 0.994 258 I CA -0.701 60.263 61.300 -0.560 0.000 1.144 258 I CB 1.575 38.715 38.000 -1.433 0.000 1.314 258 I HN 0.424 nan 8.210 nan 0.000 0.445 259 L N 7.296 128.484 121.223 -0.058 0.000 2.313 259 L HA 0.639 4.986 4.340 0.012 0.000 0.283 259 L C -0.233 176.719 176.870 0.137 0.000 1.013 259 L CA -0.523 54.330 54.840 0.023 0.000 0.816 259 L CB 1.720 43.784 42.059 0.008 0.000 1.236 259 L HN 0.496 nan 8.230 nan 0.000 0.419 260 I N -2.405 118.287 120.570 0.203 0.000 2.969 260 I HA 0.498 4.676 4.170 0.012 0.000 0.307 260 I C -0.553 175.659 176.117 0.157 0.000 1.149 260 I CA -0.936 60.506 61.300 0.237 0.000 1.008 260 I CB 2.032 40.247 38.000 0.358 0.000 1.232 260 I HN 0.424 nan 8.210 nan 0.000 0.435 261 H N 3.004 122.196 119.070 0.203 0.000 2.652 261 H HA 0.236 4.799 4.556 0.011 0.000 0.349 261 H C 0.134 175.557 175.328 0.160 0.000 1.099 261 H CA 0.067 56.213 56.048 0.164 0.000 1.417 261 H CB 2.006 31.838 29.762 0.117 0.000 1.457 261 H HN 0.625 nan 8.280 nan 0.000 0.568 262 K N 0.913 121.473 120.400 0.267 0.000 2.103 262 K HA -0.093 4.234 4.320 0.012 0.000 0.204 262 K C 0.296 176.977 176.600 0.136 0.000 1.052 262 K CA 0.844 57.241 56.287 0.184 0.000 0.945 262 K CB 0.258 32.861 32.500 0.173 0.000 0.722 262 K HN 0.429 nan 8.250 nan 0.000 0.443 263 D N 1.769 122.258 120.400 0.149 0.000 2.467 263 D HA 0.018 4.665 4.640 0.012 0.000 0.220 263 D C -0.744 175.603 176.300 0.078 0.000 1.103 263 D CA -0.136 53.919 54.000 0.091 0.000 0.886 263 D CB 0.482 41.325 40.800 0.072 0.000 1.025 263 D HN -0.107 nan 8.370 nan 0.000 0.514 264 Q N 3.099 122.940 119.800 0.069 0.000 2.323 264 Q HA 0.063 4.411 4.340 0.012 0.000 0.257 264 Q C 1.208 177.222 176.000 0.024 0.000 1.022 264 Q CA -0.051 55.786 55.803 0.057 0.000 0.919 264 Q CB 1.514 30.288 28.738 0.059 0.000 1.220 264 Q HN 0.594 nan 8.270 nan 0.000 0.427 265 K N 1.478 121.879 120.400 0.001 0.000 2.228 265 K HA 0.001 4.328 4.320 0.012 0.000 0.202 265 K C 0.108 176.710 176.600 0.003 0.000 1.051 265 K CA 0.882 57.165 56.287 -0.007 0.000 0.960 265 K CB 0.361 32.844 32.500 -0.028 0.000 0.743 265 K HN 0.171 nan 8.250 nan 0.000 0.458 266 K N 2.264 122.672 120.400 0.013 0.000 2.655 266 K HA 0.190 4.517 4.320 0.012 0.000 0.213 266 K C -2.200 174.416 176.600 0.028 0.000 1.126 266 K CA -1.723 54.575 56.287 0.019 0.000 1.076 266 K CB 1.434 33.948 32.500 0.022 0.000 1.644 266 K HN -0.021 nan 8.250 nan 0.000 0.523 267 P HA -0.240 nan 4.420 nan 0.000 0.217 267 P C 0.385 177.697 177.300 0.021 0.000 1.148 267 P CA 1.568 64.681 63.100 0.022 0.000 0.834 267 P CB 0.420 32.130 31.700 0.016 0.000 0.783 268 E N 0.019 120.230 120.200 0.018 0.000 2.106 268 E HA -0.179 4.178 4.350 0.012 0.000 0.192 268 E C 2.330 178.945 176.600 0.026 0.000 0.984 268 E CA 0.998 57.408 56.400 0.017 0.000 0.806 268 E CB -1.034 28.672 29.700 0.011 0.000 0.750 268 E HN 0.246 nan 8.360 nan 0.000 0.458 269 Q N 0.399 120.220 119.800 0.036 0.000 2.046 269 Q HA -0.010 4.337 4.340 0.012 0.000 0.200 269 Q C 2.489 178.531 176.000 0.070 0.000 0.975 269 Q CA 1.712 57.548 55.803 0.055 0.000 0.836 269 Q CB -0.895 27.881 28.738 0.064 0.000 0.896 269 Q HN 0.471 nan 8.270 nan 0.000 0.428 270 G N 0.236 109.074 108.800 0.064 0.000 2.440 270 G HA2 -0.260 3.707 3.960 0.012 0.000 0.218 270 G HA3 -0.260 3.707 3.960 0.012 0.000 0.218 270 G C 1.499 176.400 174.900 0.001 0.000 1.154 270 G CA 1.516 46.648 45.100 0.053 0.000 0.767 270 G HN 0.336 nan 8.290 nan 0.000 0.552 271 T N 0.853 115.409 114.554 0.004 0.000 2.746 271 T HA -0.056 4.301 4.350 0.012 0.000 0.267 271 T C 2.241 176.943 174.700 0.003 0.000 1.039 271 T CA 1.347 63.444 62.100 -0.004 0.000 1.142 271 T CB -0.108 68.767 68.868 0.012 0.000 0.866 271 T HN 0.242 nan 8.240 nan 0.000 0.444 272 E N 0.690 120.906 120.200 0.027 0.000 2.204 272 E HA -0.028 4.329 4.350 0.012 0.000 0.194 272 E C 2.419 179.052 176.600 0.054 0.000 0.989 272 E CA 0.495 56.925 56.400 0.050 0.000 0.824 272 E CB -0.381 29.349 29.700 0.050 0.000 0.756 272 E HN 0.319 nan 8.360 nan 0.000 0.477 273 V N 1.594 121.544 119.914 0.059 0.000 2.358 273 V HA -0.213 3.914 4.120 0.012 0.000 0.246 273 V C 2.488 178.597 176.094 0.026 0.000 1.047 273 V CA 1.191 63.557 62.300 0.109 0.000 1.035 273 V CB -0.444 31.512 31.823 0.221 0.000 0.658 273 V HN 0.215 nan 8.190 nan 0.000 0.452 274 L N -0.496 120.622 121.223 -0.176 0.000 2.046 274 L HA -0.213 4.135 4.340 0.012 0.000 0.208 274 L C 2.605 179.292 176.870 -0.305 0.000 1.077 274 L CA 1.768 56.269 54.840 -0.566 0.000 0.747 274 L CB -0.663 40.920 42.059 -0.792 0.000 0.896 274 L HN 0.311 nan 8.230 nan 0.000 0.432 275 K N -0.552 119.812 120.400 -0.060 0.000 2.057 275 K HA -0.213 4.115 4.320 0.012 0.000 0.207 275 K C 2.066 178.679 176.600 0.023 0.000 1.049 275 K CA 1.492 57.824 56.287 0.075 0.000 0.931 275 K CB -0.299 32.284 32.500 0.138 0.000 0.714 275 K HN 0.099 nan 8.250 nan 0.000 0.440 276 F N 1.132 120.886 119.950 -0.327 0.000 2.075 276 F HA -0.187 4.347 4.527 0.011 0.000 0.297 276 F C 1.726 177.101 175.800 -0.709 0.000 1.113 276 F CA 1.404 58.886 58.000 -0.864 0.000 1.218 276 F CB -0.473 37.941 39.000 -0.975 0.000 0.984 276 F HN -0.132 nan 8.300 nan 0.000 0.472 277 F N 0.722 120.330 119.950 -0.569 0.000 2.234 277 F HA -0.106 4.428 4.527 0.013 0.000 0.299 277 F C 2.381 177.873 175.800 -0.515 0.000 1.087 277 F CA 1.665 59.245 58.000 -0.700 0.000 1.340 277 F CB -1.030 37.791 39.000 -0.299 0.000 1.031 277 F HN 0.036 nan 8.300 nan 0.000 0.500 278 D N -0.971 119.465 120.400 0.060 0.000 2.117 278 D HA -0.247 4.400 4.640 0.012 0.000 0.198 278 D C 2.047 178.393 176.300 0.077 0.000 0.982 278 D CA 1.089 55.248 54.000 0.265 0.000 0.828 278 D CB -0.411 40.630 40.800 0.402 0.000 0.967 278 D HN 0.372 nan 8.370 nan 0.000 0.464 279 W N 1.304 122.466 121.300 -0.230 0.000 2.363 279 W HA -0.129 4.538 4.660 0.011 0.000 0.296 279 W C 2.133 178.372 176.519 -0.466 0.000 1.212 279 W CA 2.280 59.481 57.345 -0.240 0.000 1.260 279 W CB -0.314 29.055 29.460 -0.152 0.000 1.131 279 W HN -0.001 nan 8.180 nan 0.000 0.530 280 A N -0.560 121.884 122.820 -0.627 0.000 1.933 280 A HA -0.191 4.136 4.320 0.012 0.000 0.218 280 A C 1.733 178.743 177.584 -0.957 0.000 1.175 280 A CA 1.658 52.887 52.037 -1.346 0.000 0.628 280 A CB -1.349 16.416 19.000 -2.060 0.000 0.814 280 A HN 0.481 nan 8.150 nan 0.000 0.444 281 Y N 0.132 120.128 120.300 -0.505 0.000 2.220 281 Y HA -0.071 4.486 4.550 0.011 0.000 0.291 281 Y C 2.354 178.081 175.900 -0.289 0.000 1.129 281 Y CA 1.388 59.302 58.100 -0.310 0.000 1.161 281 Y CB -0.418 37.922 38.460 -0.199 0.000 0.997 281 Y HN 0.258 nan 8.280 nan 0.000 0.522 282 K N -0.889 119.436 120.400 -0.125 0.000 2.057 282 K HA -0.089 4.239 4.320 0.012 0.000 0.206 282 K C 1.745 178.168 176.600 -0.294 0.000 1.050 282 K CA 1.888 58.081 56.287 -0.156 0.000 0.935 282 K CB -0.173 32.264 32.500 -0.104 0.000 0.715 282 K HN 0.410 nan 8.250 nan 0.000 0.439 283 T N -4.195 110.013 114.554 -0.578 0.000 3.058 283 T HA 0.136 4.493 4.350 0.012 0.000 0.278 283 T C 1.368 175.662 174.700 -0.677 0.000 0.974 283 T CA 0.018 61.729 62.100 -0.649 0.000 0.893 283 T CB 0.988 69.319 68.868 -0.895 0.000 1.138 283 T HN 0.114 nan 8.240 nan 0.000 0.529 284 G N 0.490 108.851 108.800 -0.732 0.000 3.141 284 G HA2 0.490 4.458 3.960 0.012 0.000 0.218 284 G HA3 0.490 4.458 3.960 0.012 0.000 0.218 284 G C 1.394 176.386 174.900 0.153 0.000 1.170 284 G CA 0.394 45.245 45.100 -0.415 0.000 0.769 284 G HN 0.600 nan 8.290 nan 0.000 0.546 285 A N 1.433 124.273 122.820 0.033 0.000 1.877 285 A HA -0.045 4.282 4.320 0.012 0.000 0.216 285 A C 2.173 179.832 177.584 0.126 0.000 1.186 285 A CA 2.181 54.290 52.037 0.120 0.000 0.620 285 A CB -0.267 18.761 19.000 0.047 0.000 0.822 285 A HN 0.351 nan 8.150 nan 0.000 0.443 286 K N 0.055 120.500 120.400 0.076 0.000 2.097 286 K HA -0.157 4.170 4.320 0.012 0.000 0.206 286 K C 2.079 178.742 176.600 0.105 0.000 1.049 286 K CA 1.995 58.325 56.287 0.071 0.000 0.933 286 K CB -0.355 32.169 32.500 0.041 0.000 0.717 286 K HN 0.620 nan 8.250 nan 0.000 0.442 287 Q N -0.568 119.329 119.800 0.162 0.000 2.119 287 Q HA -0.051 4.297 4.340 0.012 0.000 0.201 287 Q C 2.126 178.188 176.000 0.102 0.000 0.972 287 Q CA 1.322 57.225 55.803 0.166 0.000 0.847 287 Q CB -0.163 28.747 28.738 0.287 0.000 0.903 287 Q HN 0.472 nan 8.270 nan 0.000 0.433 288 A N 1.594 124.504 122.820 0.150 0.000 1.873 288 A HA -0.204 4.123 4.320 0.012 0.000 0.215 288 A C 1.659 179.341 177.584 0.164 0.000 1.186 288 A CA 1.609 53.695 52.037 0.082 0.000 0.616 288 A CB -0.706 18.393 19.000 0.165 0.000 0.823 288 A HN 0.406 nan 8.150 nan 0.000 0.442 289 N N -0.043 118.738 118.700 0.135 0.000 2.166 289 N HA -0.157 4.590 4.740 0.012 0.000 0.186 289 N C 0.949 176.497 175.510 0.063 0.000 1.019 289 N CA 1.168 54.275 53.050 0.095 0.000 0.856 289 N CB -0.236 38.293 38.487 0.070 0.000 0.993 289 N HN 0.385 nan 8.380 nan 0.000 0.426 290 D N 0.604 121.040 120.400 0.059 0.000 2.182 290 D HA -0.088 4.559 4.640 0.012 0.000 0.201 290 D C 1.240 177.551 176.300 0.019 0.000 0.986 290 D CA 0.764 54.784 54.000 0.033 0.000 0.847 290 D CB -0.033 40.789 40.800 0.036 0.000 0.942 290 D HN 0.132 nan 8.370 nan 0.000 0.467 291 L N 0.660 121.912 121.223 0.047 0.000 2.611 291 L HA 0.066 4.414 4.340 0.012 0.000 0.229 291 L C -0.097 176.739 176.870 -0.057 0.000 1.137 291 L CA 0.469 55.323 54.840 0.024 0.000 0.901 291 L CB -0.554 41.587 42.059 0.137 0.000 1.098 291 L HN -0.027 nan 8.230 nan 0.000 0.456 292 D N -1.305 119.095 120.400 0.000 0.000 2.907 292 D HA -0.275 4.372 4.640 0.012 0.000 0.226 292 D C -0.353 175.925 176.300 -0.037 0.000 1.141 292 D CA 0.678 54.673 54.000 -0.008 0.000 0.779 292 D CB -1.415 39.446 40.800 0.102 0.000 1.095 292 D HN 0.244 nan 8.370 nan 0.000 0.430 293 Y N 0.298 120.639 120.300 0.068 0.000 2.361 293 Y HA 0.560 5.118 4.550 0.012 0.000 0.332 293 Y C 0.858 176.822 175.900 0.108 0.000 1.101 293 Y CA -0.569 57.577 58.100 0.076 0.000 1.137 293 Y CB 1.470 39.904 38.460 -0.042 0.000 1.207 293 Y HN 0.060 nan 8.280 nan 0.000 0.463 294 A N 1.932 124.929 122.820 0.293 0.000 2.304 294 A HA 0.615 4.942 4.320 0.012 0.000 0.301 294 A C -0.183 177.515 177.584 0.189 0.000 1.132 294 A CA -0.617 51.544 52.037 0.207 0.000 0.819 294 A CB 0.277 19.397 19.000 0.201 0.000 1.094 294 A HN 0.715 nan 8.150 nan 0.000 0.492 295 S N 0.690 116.476 115.700 0.143 0.000 2.617 295 S HA 0.436 4.913 4.470 0.012 0.000 0.269 295 S C 0.034 174.664 174.600 0.051 0.000 1.292 295 S CA -0.498 57.773 58.200 0.119 0.000 1.010 295 S CB 0.425 63.680 63.200 0.091 0.000 0.944 295 S HN 0.497 nan 8.310 nan 0.000 0.536 296 L N 2.594 123.802 121.223 -0.024 0.000 2.436 296 L HA 0.385 4.732 4.340 0.012 0.000 0.265 296 L C -2.022 174.741 176.870 -0.179 0.000 1.168 296 L CA -1.757 52.974 54.840 -0.182 0.000 0.815 296 L CB -0.903 40.931 42.059 -0.374 0.000 1.109 296 L HN 0.399 nan 8.230 nan 0.000 0.462 297 P HA 0.103 nan 4.420 nan 0.000 0.271 297 P C 0.043 177.228 177.300 -0.191 0.000 1.218 297 P CA -0.292 62.732 63.100 -0.127 0.000 0.780 297 P CB 0.514 32.176 31.700 -0.063 0.000 0.901 298 D N 0.410 120.728 120.400 -0.137 0.000 2.190 298 D HA -0.168 4.479 4.640 0.012 0.000 0.200 298 D C 1.810 178.009 176.300 -0.168 0.000 0.992 298 D CA 1.895 55.801 54.000 -0.156 0.000 0.854 298 D CB -0.488 40.253 40.800 -0.097 0.000 0.936 298 D HN 0.439 nan 8.370 nan 0.000 0.462 299 S N -0.006 115.622 115.700 -0.121 0.000 2.399 299 S HA -0.122 4.356 4.470 0.012 0.000 0.231 299 S C 2.199 176.721 174.600 -0.129 0.000 1.022 299 S CA 1.003 59.151 58.200 -0.088 0.000 0.983 299 S CB -0.569 62.617 63.200 -0.022 0.000 0.803 299 S HN 0.134 nan 8.310 nan 0.000 0.480 300 V N 2.167 121.940 119.914 -0.235 0.000 2.379 300 V HA -0.061 4.066 4.120 0.012 0.000 0.245 300 V C 2.767 178.618 176.094 -0.405 0.000 1.044 300 V CA 1.287 63.397 62.300 -0.316 0.000 1.036 300 V CB -0.827 30.602 31.823 -0.658 0.000 0.664 300 V HN 0.593 nan 8.190 nan 0.000 0.453 301 V N -0.496 119.105 119.914 -0.520 0.000 2.515 301 V HA -0.166 3.961 4.120 0.012 0.000 0.250 301 V C 2.410 178.190 176.094 -0.523 0.000 1.058 301 V CA 1.991 63.842 62.300 -0.748 0.000 1.064 301 V CB -0.492 30.721 31.823 -1.017 0.000 0.675 301 V HN 0.503 nan 8.190 nan 0.000 0.461 302 E N 0.199 120.214 120.200 -0.310 0.000 2.110 302 E HA -0.235 4.122 4.350 0.012 0.000 0.193 302 E C 2.240 178.748 176.600 -0.154 0.000 0.988 302 E CA 1.797 58.081 56.400 -0.193 0.000 0.804 302 E CB -0.331 29.303 29.700 -0.110 0.000 0.745 302 E HN 0.800 nan 8.360 nan 0.000 0.458 303 Q N 0.213 119.948 119.800 -0.108 0.000 2.084 303 Q HA -0.115 4.233 4.340 0.012 0.000 0.202 303 Q C 2.296 178.304 176.000 0.013 0.000 0.978 303 Q CA 1.255 57.071 55.803 0.020 0.000 0.844 303 Q CB 0.127 28.969 28.738 0.173 0.000 0.898 303 Q HN 0.094 nan 8.270 nan 0.000 0.426 304 V N 0.668 120.463 119.914 -0.198 0.000 2.295 304 V HA -0.294 3.833 4.120 0.012 0.000 0.246 304 V C 2.211 177.794 176.094 -0.853 0.000 1.049 304 V CA 1.890 63.895 62.300 -0.492 0.000 1.024 304 V CB -0.494 30.806 31.823 -0.873 0.000 0.648 304 V HN 0.326 nan 8.190 nan 0.000 0.447 305 R N 0.051 120.099 120.500 -0.754 0.000 2.091 305 R HA -0.157 4.191 4.340 0.012 0.000 0.238 305 R C 2.436 178.680 176.300 -0.093 0.000 1.136 305 R CA 1.564 57.373 56.100 -0.485 0.000 0.959 305 R CB -0.639 29.581 30.300 -0.134 0.000 0.856 305 R HN 0.543 nan 8.270 nan 0.000 0.437 306 A N 1.081 123.863 122.820 -0.064 0.000 1.933 306 A HA -0.103 4.224 4.320 0.012 0.000 0.218 306 A C 2.324 179.924 177.584 0.027 0.000 1.175 306 A CA 1.680 53.732 52.037 0.025 0.000 0.628 306 A CB -0.541 18.469 19.000 0.017 0.000 0.814 306 A HN 0.413 nan 8.150 nan 0.000 0.444 307 A N -1.640 121.174 122.820 -0.011 0.000 1.968 307 A HA -0.063 4.264 4.320 0.012 0.000 0.217 307 A C 1.918 179.415 177.584 -0.146 0.000 1.169 307 A CA 1.177 53.220 52.037 0.010 0.000 0.638 307 A CB -0.657 18.498 19.000 0.258 0.000 0.812 307 A HN 0.708 nan 8.150 nan 0.000 0.446 308 W N 0.725 121.830 121.300 -0.326 0.000 2.355 308 W HA -0.075 4.590 4.660 0.009 0.000 0.309 308 W C 2.104 178.519 176.519 -0.173 0.000 1.206 308 W CA 1.312 58.398 57.345 -0.431 0.000 1.284 308 W CB -0.815 28.317 29.460 -0.546 0.000 1.145 308 W HN 0.358 nan 8.180 nan 0.000 0.502 309 K N -0.944 119.613 120.400 0.262 0.000 2.152 309 K HA -0.125 4.203 4.320 0.012 0.000 0.206 309 K C 1.803 178.457 176.600 0.090 0.000 1.048 309 K CA 1.919 58.333 56.287 0.211 0.000 0.933 309 K CB -0.505 32.120 32.500 0.207 0.000 0.721 309 K HN 0.029 nan 8.250 nan 0.000 0.447 310 T N 0.563 115.147 114.554 0.049 0.000 3.009 310 T HA 0.043 4.400 4.350 0.012 0.000 0.258 310 T C 1.397 176.097 174.700 0.000 0.000 1.063 310 T CA 0.669 62.785 62.100 0.025 0.000 1.139 310 T CB 0.053 68.939 68.868 0.030 0.000 0.890 310 T HN 0.241 nan 8.240 nan 0.000 0.471 311 N N 0.300 118.960 118.700 -0.066 0.000 2.407 311 N HA 0.130 4.877 4.740 0.012 0.000 0.182 311 N C -0.191 175.280 175.510 -0.065 0.000 1.079 311 N CA 0.282 53.282 53.050 -0.084 0.000 0.882 311 N CB 0.734 39.086 38.487 -0.225 0.000 1.106 311 N HN 0.240 nan 8.380 nan 0.000 0.461 312 I N 2.451 122.966 120.570 -0.091 0.000 2.304 312 I HA 0.282 4.459 4.170 0.012 0.000 0.291 312 I C -0.006 176.111 176.117 -0.000 0.000 1.018 312 I CA 0.088 61.361 61.300 -0.045 0.000 1.260 312 I CB 0.611 38.544 38.000 -0.112 0.000 1.390 312 I HN -0.145 nan 8.210 nan 0.000 0.475 313 K N 3.722 124.136 120.400 0.023 0.000 2.480 313 K HA 0.410 4.737 4.320 0.012 0.000 0.258 313 K C -0.808 175.810 176.600 0.030 0.000 0.990 313 K CA -0.886 55.417 56.287 0.026 0.000 0.857 313 K CB 2.067 34.584 32.500 0.029 0.000 1.384 313 K HN 0.547 nan 8.250 nan 0.000 0.446 314 D N -0.757 119.657 120.400 0.024 0.000 2.451 314 D HA 0.007 4.655 4.640 0.012 0.000 0.259 314 D C 0.718 177.031 176.300 0.022 0.000 1.201 314 D CA -0.537 53.477 54.000 0.022 0.000 1.028 314 D CB 0.505 41.315 40.800 0.016 0.000 1.095 314 D HN 0.398 nan 8.370 nan 0.000 0.539 315 S N -1.486 114.224 115.700 0.017 0.000 2.595 315 S HA -0.084 4.394 4.470 0.012 0.000 0.235 315 S C 1.159 175.768 174.600 0.015 0.000 0.974 315 S CA 0.272 58.481 58.200 0.016 0.000 0.942 315 S CB -0.517 62.690 63.200 0.011 0.000 0.766 315 S HN 0.344 nan 8.310 nan 0.000 0.536 316 S N 0.422 116.131 115.700 0.014 0.000 2.572 316 S HA 0.499 4.977 4.470 0.012 0.000 0.228 316 S C 1.293 175.902 174.600 0.015 0.000 0.963 316 S CA 0.102 58.310 58.200 0.013 0.000 0.939 316 S CB 0.161 63.367 63.200 0.010 0.000 0.804 316 S HN 0.955 nan 8.310 nan 0.000 0.480 317 G N 2.133 110.944 108.800 0.018 0.000 2.153 317 G HA2 -0.256 3.712 3.960 0.012 0.000 0.252 317 G HA3 -0.256 3.712 3.960 0.012 0.000 0.252 317 G C 0.055 174.966 174.900 0.018 0.000 0.994 317 G CA 0.072 45.184 45.100 0.020 0.000 0.698 317 G HN 0.354 nan 8.290 nan 0.000 0.521 318 K N 1.365 121.774 120.400 0.016 0.000 2.248 318 K HA 0.368 4.696 4.320 0.012 0.000 0.281 318 K C -2.102 174.509 176.600 0.018 0.000 1.054 318 K CA -1.969 54.327 56.287 0.014 0.000 0.903 318 K CB 1.490 33.996 32.500 0.010 0.000 1.077 318 K HN 0.138 nan 8.250 nan 0.000 0.474 319 P HA 0.025 nan 4.420 nan 0.000 0.269 319 P C 0.291 177.609 177.300 0.030 0.000 1.209 319 P CA 0.017 63.135 63.100 0.030 0.000 0.776 319 P CB 0.719 32.444 31.700 0.041 0.000 0.876 320 L N 0.877 122.123 121.223 0.039 0.000 2.628 320 L HA 0.238 4.586 4.340 0.012 0.000 0.229 320 L C 0.585 177.508 176.870 0.089 0.000 1.137 320 L CA 0.264 55.125 54.840 0.035 0.000 0.909 320 L CB -0.396 41.668 42.059 0.007 0.000 1.137 320 L HN 0.425 nan 8.230 nan 0.000 0.470 321 Y N 0.000 120.275 120.300 -0.042 0.000 2.660 321 Y HA 0.000 4.556 4.550 0.010 0.000 0.201 321 Y CA 0.000 58.091 58.100 -0.015 0.000 1.940 321 Y CB 0.000 38.456 38.460 -0.008 0.000 1.050 321 Y HN 0.000 nan 8.280 nan 0.000 0.758