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 1quk_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 AVVRRANGSG 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 0.000 176.572 176.600 -0.047 0.000 1.382 1 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 1 E CB 0.000 29.653 29.700 -0.079 0.000 0.812 2 A N 1.748 124.541 122.820 -0.046 0.000 2.384 2 A HA 0.851 5.178 4.320 0.011 0.000 0.312 2 A C -0.684 176.882 177.584 -0.029 0.000 1.113 2 A CA -0.851 51.172 52.037 -0.023 0.000 0.779 2 A CB 2.122 21.122 19.000 -0.001 0.000 1.307 2 A HN 0.459 nan 8.150 nan 0.000 0.436 3 S N 0.590 116.279 115.700 -0.018 0.000 2.456 3 S HA 0.623 5.099 4.470 0.011 0.000 0.316 3 S C -1.006 173.590 174.600 -0.005 0.000 1.089 3 S CA -0.341 57.846 58.200 -0.022 0.000 1.101 3 S CB 0.474 63.662 63.200 -0.020 0.000 0.995 3 S HN 0.468 nan 8.310 nan 0.000 0.468 4 L N 3.224 124.442 121.223 -0.008 0.000 2.333 4 L HA 0.720 5.066 4.340 0.011 0.000 0.269 4 L C 0.366 177.239 176.870 0.005 0.000 1.010 4 L CA -0.342 54.517 54.840 0.032 0.000 0.818 4 L CB 1.810 43.908 42.059 0.066 0.000 1.306 4 L HN 0.754 nan 8.230 nan 0.000 0.430 5 T N -1.201 113.338 114.554 -0.024 0.000 2.881 5 T HA 0.893 5.250 4.350 0.011 0.000 0.290 5 T C -0.275 174.180 174.700 -0.408 0.000 1.000 5 T CA -0.684 61.335 62.100 -0.135 0.000 0.978 5 T CB 1.829 70.633 68.868 -0.107 0.000 0.997 5 T HN 0.810 nan 8.240 nan 0.000 0.443 6 G N 0.490 108.923 108.800 -0.612 0.000 2.574 6 G HA2 0.872 4.839 3.960 0.011 0.000 0.299 6 G HA3 0.872 4.839 3.960 0.011 0.000 0.299 6 G C -1.310 173.242 174.900 -0.580 0.000 1.298 6 G CA -0.800 43.571 45.100 -1.215 0.000 0.952 6 G HN 1.260 nan 8.290 nan 0.000 0.477 7 A N -0.713 121.849 122.820 -0.430 0.000 2.574 7 A HA 1.042 5.368 4.320 0.011 0.000 0.297 7 A C 0.208 177.716 177.584 -0.126 0.000 1.062 7 A CA 0.420 52.213 52.037 -0.406 0.000 0.686 7 A CB 1.514 20.364 19.000 -0.250 0.000 1.285 7 A HN 2.533 nan 8.150 nan 0.000 0.403 8 G N -0.392 108.334 108.800 -0.123 0.000 2.384 8 G HA2 0.559 4.526 3.960 0.011 0.000 0.113 8 G HA3 0.559 4.526 3.960 0.011 0.000 0.113 8 G C 0.341 175.377 174.900 0.225 0.000 1.224 8 G CA 0.234 45.405 45.100 0.117 0.000 1.126 8 G HN 2.319 nan 8.290 nan 0.000 0.461 9 A N 0.340 123.356 122.820 0.326 0.000 2.584 9 A HA 0.448 4.775 4.320 0.011 0.000 0.239 9 A C 1.755 179.560 177.584 0.369 0.000 1.043 9 A CA 2.038 54.260 52.037 0.308 0.000 0.756 9 A CB -0.156 19.004 19.000 0.267 0.000 0.963 9 A HN 2.136 nan 8.150 nan 0.000 0.511 10 T N 0.713 115.437 114.554 0.284 0.000 3.054 10 T HA -0.086 4.271 4.350 0.011 0.000 0.259 10 T C 1.437 176.344 174.700 0.345 0.000 1.092 10 T CA 1.076 63.349 62.100 0.288 0.000 1.121 10 T CB -0.412 68.538 68.868 0.137 0.000 0.912 10 T HN 0.619 nan 8.240 nan 0.000 0.489 11 F N 4.597 124.633 119.950 0.143 0.000 2.085 11 F HA -0.058 4.476 4.527 0.012 0.000 0.299 11 F C -0.934 174.957 175.800 0.152 0.000 1.096 11 F CA 1.351 59.450 58.000 0.164 0.000 1.227 11 F CB -0.641 38.430 39.000 0.119 0.000 0.983 11 F HN 0.213 nan 8.300 nan 0.000 0.482 12 P HA 0.253 nan 4.420 nan 0.000 0.274 12 P C 0.844 177.720 177.300 -0.708 0.000 1.352 12 P CA 0.985 63.822 63.100 -0.438 0.000 0.947 12 P CB 0.294 31.483 31.700 -0.850 0.000 1.437 13 A N 1.923 124.616 122.820 -0.212 0.000 1.948 13 A HA -0.102 4.225 4.320 0.011 0.000 0.220 13 A C -0.203 177.308 177.584 -0.121 0.000 1.177 13 A CA 1.806 53.806 52.037 -0.062 0.000 0.636 13 A CB -2.118 17.069 19.000 0.310 0.000 0.815 13 A HN 0.211 nan 8.150 nan 0.000 0.449 14 P HA -0.112 nan 4.420 nan 0.000 0.216 14 P C 1.730 178.884 177.300 -0.244 0.000 1.150 14 P CA 1.263 64.255 63.100 -0.180 0.000 0.837 14 P CB -0.056 31.511 31.700 -0.222 0.000 0.786 15 V N -1.790 117.828 119.914 -0.492 0.000 2.488 15 V HA -0.196 3.931 4.120 0.011 0.000 0.246 15 V C 1.929 177.627 176.094 -0.660 0.000 1.046 15 V CA 1.577 63.425 62.300 -0.752 0.000 1.053 15 V CB -1.116 29.954 31.823 -1.255 0.000 0.679 15 V HN -0.028 nan 8.190 nan 0.000 0.458 16 Y N 0.984 120.953 120.300 -0.552 0.000 2.224 16 Y HA -0.053 4.504 4.550 0.011 0.000 0.289 16 Y C 2.663 178.556 175.900 -0.011 0.000 1.146 16 Y CA 0.963 58.921 58.100 -0.237 0.000 1.182 16 Y CB -1.533 36.702 38.460 -0.376 0.000 0.983 16 Y HN 0.352 nan 8.280 nan 0.000 0.524 17 A N -0.097 122.791 122.820 0.114 0.000 1.930 17 A HA -0.195 4.131 4.320 0.011 0.000 0.217 17 A C 2.277 179.945 177.584 0.140 0.000 1.175 17 A CA 1.906 54.030 52.037 0.145 0.000 0.627 17 A CB -0.482 18.584 19.000 0.110 0.000 0.815 17 A HN 0.267 nan 8.150 nan 0.000 0.443 18 K N -0.893 119.546 120.400 0.066 0.000 2.026 18 K HA -0.152 4.175 4.320 0.011 0.000 0.208 18 K C 1.656 178.446 176.600 0.317 0.000 1.048 18 K CA 1.584 57.937 56.287 0.110 0.000 0.929 18 K CB -0.430 32.068 32.500 -0.003 0.000 0.713 18 K HN 0.587 nan 8.250 nan 0.000 0.439 19 W N 0.612 122.062 121.300 0.251 0.000 2.363 19 W HA 0.042 4.709 4.660 0.011 0.000 0.296 19 W C 2.269 179.042 176.519 0.424 0.000 1.212 19 W CA 1.121 58.712 57.345 0.410 0.000 1.260 19 W CB -1.152 28.521 29.460 0.355 0.000 1.131 19 W HN 0.266 nan 8.180 nan 0.000 0.530 20 A N -0.084 123.059 122.820 0.538 0.000 1.898 20 A HA -0.236 4.091 4.320 0.011 0.000 0.216 20 A C 1.779 179.469 177.584 0.178 0.000 1.181 20 A CA 2.199 54.386 52.037 0.249 0.000 0.620 20 A CB -1.006 18.070 19.000 0.126 0.000 0.819 20 A HN 0.283 nan 8.150 nan 0.000 0.442 21 D N -1.100 119.416 120.400 0.193 0.000 2.097 21 D HA -0.116 4.531 4.640 0.011 0.000 0.197 21 D C 1.917 178.306 176.300 0.149 0.000 0.984 21 D CA 2.004 56.086 54.000 0.136 0.000 0.826 21 D CB -0.110 40.766 40.800 0.127 0.000 0.973 21 D HN 0.336 nan 8.370 nan 0.000 0.460 22 T N -0.904 113.800 114.554 0.251 0.000 2.746 22 T HA -0.183 4.173 4.350 0.011 0.000 0.267 22 T C 1.536 176.338 174.700 0.171 0.000 1.039 22 T CA 1.136 63.408 62.100 0.287 0.000 1.142 22 T CB -0.618 68.552 68.868 0.502 0.000 0.866 22 T HN 0.248 nan 8.240 nan 0.000 0.444 23 Y N 1.697 121.888 120.300 -0.182 0.000 2.181 23 Y HA -0.141 4.415 4.550 0.011 0.000 0.288 23 Y C 2.683 178.384 175.900 -0.332 0.000 1.146 23 Y CA 1.358 59.074 58.100 -0.640 0.000 1.164 23 Y CB -0.423 37.608 38.460 -0.714 0.000 0.982 23 Y HN 0.202 nan 8.280 nan 0.000 0.515 24 Q N 0.065 119.780 119.800 -0.142 0.000 2.079 24 Q HA -0.204 4.143 4.340 0.011 0.000 0.200 24 Q C 2.120 178.034 176.000 -0.144 0.000 0.974 24 Q CA 1.713 57.413 55.803 -0.172 0.000 0.840 24 Q CB -0.047 28.646 28.738 -0.075 0.000 0.898 24 Q HN 0.435 nan 8.270 nan 0.000 0.430 25 K N -0.077 120.284 120.400 -0.064 0.000 2.057 25 K HA -0.148 4.178 4.320 0.011 0.000 0.207 25 K C 1.973 178.542 176.600 -0.053 0.000 1.049 25 K CA 1.284 57.553 56.287 -0.030 0.000 0.931 25 K CB 0.105 32.623 32.500 0.031 0.000 0.714 25 K HN 0.177 nan 8.250 nan 0.000 0.440 26 E N -0.463 119.690 120.200 -0.078 0.000 2.170 26 E HA -0.070 4.286 4.350 0.011 0.000 0.191 26 E C 1.858 178.351 176.600 -0.178 0.000 0.981 26 E CA 1.512 57.867 56.400 -0.074 0.000 0.830 26 E CB 0.322 30.038 29.700 0.027 0.000 0.775 26 E HN 0.467 nan 8.360 nan 0.000 0.470 27 T N -4.751 109.592 114.554 -0.352 0.000 2.975 27 T HA 0.352 4.709 4.350 0.011 0.000 0.261 27 T C 1.491 175.997 174.700 -0.323 0.000 0.984 27 T CA 0.840 62.702 62.100 -0.396 0.000 0.911 27 T CB 0.939 69.376 68.868 -0.718 0.000 1.127 27 T HN 0.186 nan 8.240 nan 0.000 0.514 28 G N 2.096 110.723 108.800 -0.288 0.000 2.253 28 G HA2 -0.259 3.707 3.960 0.011 0.000 0.251 28 G HA3 -0.259 3.707 3.960 0.011 0.000 0.251 28 G C 0.032 174.804 174.900 -0.213 0.000 0.998 28 G CA -0.042 44.938 45.100 -0.200 0.000 0.621 28 G HN 0.636 nan 8.290 nan 0.000 0.524 29 N N 1.377 119.880 118.700 -0.327 0.000 2.492 29 N HA 0.334 5.080 4.740 0.011 0.000 0.262 29 N C 0.064 175.483 175.510 -0.152 0.000 1.202 29 N CA 0.586 53.496 53.050 -0.233 0.000 0.926 29 N CB 0.597 38.929 38.487 -0.258 0.000 1.078 29 N HN 0.490 nan 8.380 nan 0.000 0.454 30 K N 1.071 121.414 120.400 -0.096 0.000 2.274 30 K HA 0.470 4.797 4.320 0.011 0.000 0.262 30 K C -0.928 175.614 176.600 -0.096 0.000 0.961 30 K CA -0.686 55.552 56.287 -0.081 0.000 0.833 30 K CB 1.754 34.220 32.500 -0.058 0.000 1.102 30 K HN 0.146 nan 8.250 nan 0.000 0.436 31 V N 2.962 122.795 119.914 -0.136 0.000 2.378 31 V HA 0.180 4.307 4.120 0.011 0.000 0.288 31 V C -0.615 175.456 176.094 -0.038 0.000 1.016 31 V CA -0.992 61.207 62.300 -0.167 0.000 0.840 31 V CB 1.295 32.812 31.823 -0.510 0.000 0.994 31 V HN 0.680 nan 8.190 nan 0.000 0.431 32 N N 3.764 122.464 118.700 0.000 0.000 2.437 32 N HA 0.296 5.043 4.740 0.011 0.000 0.259 32 N C -1.384 174.170 175.510 0.073 0.000 0.983 32 N CA -0.306 52.761 53.050 0.030 0.000 0.937 32 N CB 0.808 39.287 38.487 -0.013 0.000 1.122 32 N HN 0.614 nan 8.380 nan 0.000 0.499 33 Y N 2.257 122.570 120.300 0.022 0.000 2.352 33 Y HA 0.397 4.953 4.550 0.010 0.000 0.339 33 Y C -0.752 175.181 175.900 0.055 0.000 0.992 33 Y CA -0.590 57.545 58.100 0.058 0.000 1.100 33 Y CB 1.228 39.812 38.460 0.206 0.000 1.192 33 Y HN 0.461 nan 8.280 nan 0.000 0.458 34 Q N 4.114 123.508 119.800 -0.677 0.000 2.348 34 Q HA 0.446 4.793 4.340 0.011 0.000 0.265 34 Q C -0.217 175.447 176.000 -0.561 0.000 0.998 34 Q CA -0.798 54.745 55.803 -0.433 0.000 0.831 34 Q CB 1.762 30.333 28.738 -0.279 0.000 1.251 34 Q HN 0.990 nan 8.270 nan 0.000 0.456 35 G N 3.083 111.752 108.800 -0.218 0.000 2.639 35 G HA2 0.357 4.323 3.960 0.011 0.000 0.312 35 G HA3 0.357 4.323 3.960 0.011 0.000 0.312 35 G C 0.505 175.397 174.900 -0.013 0.000 0.911 35 G CA -0.252 44.831 45.100 -0.029 0.000 1.410 35 G HN 0.814 nan 8.290 nan 0.000 0.469 36 I N 0.516 121.065 120.570 -0.035 0.000 4.081 36 I HA 0.558 4.735 4.170 0.011 0.000 0.333 36 I C 0.723 176.862 176.117 0.036 0.000 1.413 36 I CA -0.211 61.086 61.300 -0.005 0.000 1.110 36 I CB 0.127 38.107 38.000 -0.033 0.000 1.082 36 I HN 0.583 nan 8.210 nan 0.000 0.402 37 G N 1.200 110.044 108.800 0.073 0.000 2.712 37 G HA2 -0.192 3.774 3.960 0.011 0.000 0.686 37 G HA3 -0.192 3.774 3.960 0.011 0.000 0.686 37 G C 0.136 175.098 174.900 0.103 0.000 1.181 37 G CA -0.196 44.962 45.100 0.098 0.000 0.762 37 G HN 0.124 nan 8.290 nan 0.000 0.641 38 S N 0.597 116.369 115.700 0.120 0.000 2.370 38 S HA -0.153 4.323 4.470 0.011 0.000 0.226 38 S C 2.719 177.359 174.600 0.066 0.000 1.033 38 S CA 2.085 60.346 58.200 0.103 0.000 1.011 38 S CB -0.257 62.995 63.200 0.088 0.000 0.852 38 S HN 0.901 nan 8.310 nan 0.000 0.457 39 S N 1.118 116.856 115.700 0.063 0.000 2.356 39 S HA -0.069 4.408 4.470 0.011 0.000 0.223 39 S C 2.236 176.859 174.600 0.038 0.000 1.032 39 S CA 1.191 59.418 58.200 0.044 0.000 1.005 39 S CB -0.914 62.320 63.200 0.057 0.000 0.867 39 S HN 0.672 nan 8.310 nan 0.000 0.449 40 G N 1.111 109.936 108.800 0.041 0.000 2.418 40 G HA2 -0.063 3.904 3.960 0.011 0.000 0.217 40 G HA3 -0.063 3.904 3.960 0.011 0.000 0.217 40 G C 1.447 176.359 174.900 0.020 0.000 1.158 40 G CA 0.957 46.073 45.100 0.026 0.000 0.771 40 G HN 0.563 nan 8.290 nan 0.000 0.545 41 G N 0.450 109.270 108.800 0.034 0.000 2.440 41 G HA2 -0.164 3.803 3.960 0.011 0.000 0.218 41 G HA3 -0.164 3.803 3.960 0.011 0.000 0.218 41 G C 1.785 176.709 174.900 0.040 0.000 1.154 41 G CA 1.261 46.386 45.100 0.041 0.000 0.767 41 G HN 0.324 nan 8.290 nan 0.000 0.552 42 V N 0.772 120.706 119.914 0.034 0.000 2.295 42 V HA -0.175 3.952 4.120 0.011 0.000 0.246 42 V C 2.801 178.906 176.094 0.020 0.000 1.049 42 V CA 2.249 64.560 62.300 0.018 0.000 1.024 42 V CB -0.458 31.365 31.823 -0.000 0.000 0.648 42 V HN 0.354 nan 8.190 nan 0.000 0.447 43 K N -0.418 119.995 120.400 0.021 0.000 2.032 43 K HA -0.221 4.105 4.320 0.011 0.000 0.209 43 K C 2.330 178.949 176.600 0.031 0.000 1.048 43 K CA 1.512 57.814 56.287 0.025 0.000 0.927 43 K CB -0.264 32.249 32.500 0.022 0.000 0.712 43 K HN 0.462 nan 8.250 nan 0.000 0.441 44 Q N 0.577 120.391 119.800 0.024 0.000 2.050 44 Q HA -0.179 4.167 4.340 0.011 0.000 0.202 44 Q C 2.291 178.323 176.000 0.055 0.000 0.980 44 Q CA 1.173 56.990 55.803 0.023 0.000 0.840 44 Q CB -0.402 28.332 28.738 -0.007 0.000 0.898 44 Q HN 0.277 nan 8.270 nan 0.000 0.424 45 I N 0.821 121.427 120.570 0.060 0.000 2.286 45 I HA -0.206 3.970 4.170 0.011 0.000 0.248 45 I C 2.069 178.288 176.117 0.170 0.000 1.115 45 I CA 0.978 62.339 61.300 0.102 0.000 1.392 45 I CB -0.197 37.828 38.000 0.042 0.000 1.065 45 I HN 0.089 nan 8.210 nan 0.000 0.418 46 I N 0.284 120.914 120.570 0.099 0.000 2.394 46 I HA -0.222 3.954 4.170 0.011 0.000 0.251 46 I C 2.361 178.568 176.117 0.151 0.000 1.136 46 I CA 1.203 62.583 61.300 0.132 0.000 1.425 46 I CB -0.508 37.533 38.000 0.068 0.000 1.079 46 I HN 0.247 nan 8.210 nan 0.000 0.425 47 A N -0.255 122.626 122.820 0.102 0.000 2.167 47 A HA -0.104 4.222 4.320 0.011 0.000 0.214 47 A C 1.172 178.798 177.584 0.070 0.000 1.151 47 A CA 0.475 52.554 52.037 0.070 0.000 0.735 47 A CB -0.265 18.761 19.000 0.043 0.000 0.802 47 A HN 0.564 nan 8.150 nan 0.000 0.467 48 N N -1.119 117.651 118.700 0.118 0.000 2.776 48 N HA -0.145 4.602 4.740 0.011 0.000 0.249 48 N C 0.837 176.375 175.510 0.047 0.000 1.111 48 N CA 1.395 54.499 53.050 0.091 0.000 0.711 48 N CB -1.599 36.885 38.487 -0.005 0.000 1.065 48 N HN 0.744 nan 8.380 nan 0.000 0.556 49 T N -3.621 110.957 114.554 0.041 0.000 3.107 49 T HA 0.345 4.702 4.350 0.011 0.000 0.249 49 T C 0.951 175.650 174.700 -0.001 0.000 1.096 49 T CA 0.744 62.852 62.100 0.013 0.000 1.012 49 T CB 0.179 69.049 68.868 0.003 0.000 0.977 49 T HN 0.207 nan 8.240 nan 0.000 0.527 50 V N -2.699 117.222 119.914 0.012 0.000 3.130 50 V HA 0.545 4.672 4.120 0.011 0.000 0.310 50 V C -0.182 175.935 176.094 0.038 0.000 1.158 50 V CA -1.010 61.275 62.300 -0.026 0.000 1.029 50 V CB 2.068 33.825 31.823 -0.110 0.000 1.057 50 V HN -0.097 nan 8.190 nan 0.000 0.436 51 D N 0.868 121.286 120.400 0.030 0.000 2.234 51 D HA 0.138 4.785 4.640 0.011 0.000 0.205 51 D C 0.180 176.679 176.300 0.331 0.000 0.962 51 D CA 2.063 56.169 54.000 0.176 0.000 0.855 51 D CB 0.202 41.133 40.800 0.218 0.000 0.951 51 D HN 0.686 nan 8.370 nan 0.000 0.500 52 F N -1.446 118.606 119.950 0.170 0.000 2.641 52 F HA 0.645 5.179 4.527 0.010 0.000 0.308 52 F C -0.283 175.612 175.800 0.159 0.000 1.105 52 F CA -1.410 56.698 58.000 0.180 0.000 0.964 52 F CB 1.154 40.299 39.000 0.243 0.000 1.294 52 F HN -0.203 nan 8.300 nan 0.000 0.442 53 G N 0.403 109.381 108.800 0.296 0.000 2.509 53 G HA2 0.818 4.784 3.960 0.011 0.000 0.328 53 G HA3 0.818 4.784 3.960 0.011 0.000 0.328 53 G C -1.812 173.280 174.900 0.319 0.000 1.194 53 G CA -0.732 44.488 45.100 0.200 0.000 0.967 53 G HN 1.294 nan 8.290 nan 0.000 0.488 54 A N -0.345 122.656 122.820 0.301 0.000 2.427 54 A HA 0.802 5.129 4.320 0.011 0.000 0.298 54 A C -0.525 177.206 177.584 0.243 0.000 1.036 54 A CA -0.419 51.822 52.037 0.339 0.000 0.701 54 A CB 1.885 21.256 19.000 0.620 0.000 1.250 54 A HN 1.568 nan 8.150 nan 0.000 0.412 55 S N 0.843 116.660 115.700 0.195 0.000 2.546 55 S HA 0.442 4.918 4.470 0.011 0.000 0.272 55 S C -0.505 174.199 174.600 0.173 0.000 1.140 55 S CA -0.533 57.753 58.200 0.144 0.000 0.920 55 S CB 1.228 64.471 63.200 0.071 0.000 1.083 55 S HN 0.589 nan 8.310 nan 0.000 0.476 56 D N 2.508 122.958 120.400 0.083 0.000 2.277 56 D HA 0.126 4.772 4.640 0.011 0.000 0.208 56 D C 0.917 177.317 176.300 0.167 0.000 0.962 56 D CA 0.568 54.572 54.000 0.007 0.000 0.865 56 D CB -0.018 40.639 40.800 -0.238 0.000 0.939 56 D HN 0.597 nan 8.370 nan 0.000 0.510 57 A N 2.936 125.756 122.820 0.001 0.000 2.302 57 A HA 0.387 4.713 4.320 0.011 0.000 0.295 57 A C -2.226 175.182 177.584 -0.293 0.000 1.235 57 A CA -1.151 50.682 52.037 -0.339 0.000 0.876 57 A CB 0.449 18.988 19.000 -0.769 0.000 1.133 57 A HN -0.080 nan 8.150 nan 0.000 0.533 58 P HA 0.318 nan 4.420 nan 0.000 0.277 58 P C -0.769 176.278 177.300 -0.423 0.000 1.240 58 P CA -0.367 62.321 63.100 -0.687 0.000 0.798 58 P CB 0.876 32.036 31.700 -0.901 0.000 0.979 59 L N 1.746 122.747 121.223 -0.369 0.000 2.357 59 L HA 0.258 4.605 4.340 0.011 0.000 0.273 59 L C 1.178 177.932 176.870 -0.193 0.000 1.080 59 L CA 0.165 54.869 54.840 -0.228 0.000 0.803 59 L CB 0.624 42.581 42.059 -0.169 0.000 1.174 59 L HN 0.492 nan 8.230 nan 0.000 0.443 60 S N 0.467 116.090 115.700 -0.128 0.000 2.584 60 S HA 0.098 4.574 4.470 0.011 0.000 0.270 60 S C 0.692 175.247 174.600 -0.074 0.000 1.346 60 S CA -0.567 57.578 58.200 -0.091 0.000 1.018 60 S CB 0.542 63.706 63.200 -0.059 0.000 0.899 60 S HN 0.601 nan 8.310 nan 0.000 0.542 61 D N 0.902 121.268 120.400 -0.057 0.000 2.149 61 D HA -0.143 4.504 4.640 0.011 0.000 0.198 61 D C 1.764 178.054 176.300 -0.017 0.000 0.990 61 D CA 1.792 55.771 54.000 -0.035 0.000 0.839 61 D CB -0.325 40.458 40.800 -0.028 0.000 0.948 61 D HN 0.914 nan 8.370 nan 0.000 0.460 62 E N 0.960 121.149 120.200 -0.018 0.000 2.047 62 E HA -0.221 4.135 4.350 0.011 0.000 0.191 62 E C 1.931 178.526 176.600 -0.007 0.000 0.987 62 E CA 1.305 57.700 56.400 -0.008 0.000 0.799 62 E CB 0.075 29.770 29.700 -0.009 0.000 0.752 62 E HN -0.091 nan 8.360 nan 0.000 0.449 63 K N 0.552 120.940 120.400 -0.021 0.000 2.097 63 K HA -0.093 4.234 4.320 0.011 0.000 0.206 63 K C 1.993 178.584 176.600 -0.015 0.000 1.049 63 K CA 1.349 57.623 56.287 -0.021 0.000 0.933 63 K CB -0.367 32.109 32.500 -0.040 0.000 0.717 63 K HN 0.267 nan 8.250 nan 0.000 0.442 64 L N -0.202 121.010 121.223 -0.020 0.000 2.046 64 L HA -0.117 4.230 4.340 0.011 0.000 0.208 64 L C 2.454 179.344 176.870 0.033 0.000 1.077 64 L CA 1.325 56.164 54.840 -0.001 0.000 0.747 64 L CB -0.611 41.445 42.059 -0.005 0.000 0.896 64 L HN 0.280 nan 8.230 nan 0.000 0.432 65 A N -0.649 122.190 122.820 0.033 0.000 1.930 65 A HA -0.226 4.100 4.320 0.011 0.000 0.217 65 A C 2.208 179.818 177.584 0.044 0.000 1.175 65 A CA 1.350 53.415 52.037 0.046 0.000 0.627 65 A CB -0.412 18.610 19.000 0.037 0.000 0.815 65 A HN 0.463 nan 8.150 nan 0.000 0.443 66 Q N -0.729 119.089 119.800 0.030 0.000 2.124 66 Q HA -0.139 4.208 4.340 0.011 0.000 0.202 66 Q C 1.217 177.242 176.000 0.043 0.000 0.977 66 Q CA 1.323 57.145 55.803 0.031 0.000 0.850 66 Q CB -0.029 28.721 28.738 0.020 0.000 0.901 66 Q HN 0.564 nan 8.270 nan 0.000 0.429 67 E N -0.959 119.268 120.200 0.044 0.000 2.474 67 E HA 0.083 4.440 4.350 0.011 0.000 0.195 67 E C 0.696 177.352 176.600 0.094 0.000 1.039 67 E CA 0.521 56.958 56.400 0.060 0.000 0.881 67 E CB 0.855 30.573 29.700 0.029 0.000 0.970 67 E HN 0.437 nan 8.360 nan 0.000 0.486 68 G N 1.888 110.744 108.800 0.094 0.000 2.221 68 G HA2 -0.287 3.680 3.960 0.011 0.000 0.265 68 G HA3 -0.287 3.680 3.960 0.011 0.000 0.265 68 G C 0.116 175.096 174.900 0.132 0.000 1.041 68 G CA 0.484 45.663 45.100 0.130 0.000 0.807 68 G HN 0.182 nan 8.290 nan 0.000 0.502 69 L N -1.374 119.896 121.223 0.078 0.000 2.334 69 L HA 0.887 5.233 4.340 0.011 0.000 0.270 69 L C 0.026 177.012 176.870 0.194 0.000 1.018 69 L CA -1.395 53.483 54.840 0.062 0.000 0.811 69 L CB 1.633 43.670 42.059 -0.036 0.000 1.271 69 L HN 0.122 nan 8.230 nan 0.000 0.443 70 F N 1.808 121.818 119.950 0.100 0.000 2.540 70 F HA 0.455 4.989 4.527 0.011 0.000 0.317 70 F C -0.611 175.338 175.800 0.249 0.000 1.104 70 F CA -0.374 57.736 58.000 0.183 0.000 0.913 70 F CB 1.625 40.763 39.000 0.230 0.000 1.170 70 F HN 0.496 nan 8.300 nan 0.000 0.450 71 Q N 6.349 125.777 119.800 -0.619 0.000 2.365 71 Q HA 0.624 4.971 4.340 0.011 0.000 0.269 71 Q C -2.136 173.700 176.000 -0.273 0.000 1.061 71 Q CA -0.752 54.862 55.803 -0.316 0.000 0.816 71 Q CB 2.654 31.277 28.738 -0.192 0.000 1.325 71 Q HN 0.676 nan 8.270 nan 0.000 0.446 72 F N -0.012 119.835 119.950 -0.173 0.000 2.591 72 F HA 0.755 5.288 4.527 0.011 0.000 0.309 72 F C -2.990 172.754 175.800 -0.093 0.000 1.098 72 F CA -2.898 54.987 58.000 -0.192 0.000 0.937 72 F CB 1.354 40.262 39.000 -0.153 0.000 1.250 72 F HN 0.354 nan 8.300 nan 0.000 0.447 73 P HA 0.246 nan 4.420 nan 0.000 0.277 73 P C -0.219 176.991 177.300 -0.151 0.000 1.240 73 P CA -0.070 62.813 63.100 -0.362 0.000 0.798 73 P CB 2.192 33.682 31.700 -0.351 0.000 0.979 74 T N -0.687 113.798 114.554 -0.115 0.000 3.182 74 T HA 0.272 4.629 4.350 0.011 0.000 0.244 74 T C 0.931 175.751 174.700 0.200 0.000 0.981 74 T CA 0.534 62.721 62.100 0.145 0.000 1.182 74 T CB -0.473 68.531 68.868 0.227 0.000 1.043 74 T HN 0.425 nan 8.240 nan 0.000 0.424 75 V N -1.126 118.851 119.914 0.106 0.000 3.167 75 V HA 0.756 4.883 4.120 0.011 0.000 0.310 75 V C -1.508 174.674 176.094 0.147 0.000 1.207 75 V CA -1.706 60.675 62.300 0.134 0.000 1.059 75 V CB 1.971 33.843 31.823 0.082 0.000 1.079 75 V HN 0.419 nan 8.190 nan 0.000 0.446 76 I N 1.181 121.890 120.570 0.231 0.000 2.406 76 I HA 0.788 4.965 4.170 0.011 0.000 0.290 76 I C 0.595 176.902 176.117 0.316 0.000 0.999 76 I CA -0.161 61.300 61.300 0.267 0.000 1.124 76 I CB 1.553 39.704 38.000 0.253 0.000 1.289 76 I HN 1.028 nan 8.210 nan 0.000 0.441 77 G N 3.414 112.397 108.800 0.304 0.000 3.140 77 G HA2 0.848 4.815 3.960 0.011 0.000 0.271 77 G HA3 0.848 4.815 3.960 0.011 0.000 0.271 77 G C -1.026 173.492 174.900 -0.636 0.000 1.370 77 G CA -0.933 44.065 45.100 -0.170 0.000 1.014 77 G HN 0.748 nan 8.290 nan 0.000 0.541 78 G N -1.665 106.354 108.800 -1.302 0.000 2.706 78 G HA2 0.551 4.518 3.960 0.011 0.000 0.297 78 G HA3 0.551 4.518 3.960 0.011 0.000 0.297 78 G C -1.475 173.177 174.900 -0.412 0.000 1.403 78 G CA -0.374 44.102 45.100 -1.039 0.000 0.954 78 G HN 0.730 nan 8.290 nan 0.000 0.500 79 V N 1.160 121.138 119.914 0.106 0.000 2.481 79 V HA 0.643 4.770 4.120 0.011 0.000 0.286 79 V C 0.622 176.930 176.094 0.357 0.000 1.042 79 V CA -0.458 61.961 62.300 0.199 0.000 0.928 79 V CB 1.031 33.025 31.823 0.285 0.000 0.986 79 V HN 0.927 nan 8.190 nan 0.000 0.462 80 V N 3.522 123.577 119.914 0.235 0.000 3.046 80 V HA 0.646 4.773 4.120 0.011 0.000 0.316 80 V C -0.878 175.375 176.094 0.265 0.000 1.104 80 V CA -1.027 61.465 62.300 0.320 0.000 1.006 80 V CB 2.336 34.232 31.823 0.122 0.000 1.058 80 V HN 0.497 nan 8.190 nan 0.000 0.440 81 L N 2.898 124.318 121.223 0.328 0.000 2.264 81 L HA 0.678 5.025 4.340 0.011 0.000 0.287 81 L C 0.640 177.669 176.870 0.266 0.000 1.039 81 L CA -0.101 54.908 54.840 0.283 0.000 0.829 81 L CB 0.445 42.707 42.059 0.338 0.000 1.211 81 L HN 1.057 nan 8.230 nan 0.000 0.427 82 A N 4.590 127.525 122.820 0.191 0.000 2.363 82 A HA 0.640 4.966 4.320 0.011 0.000 0.270 82 A C 0.026 177.686 177.584 0.128 0.000 1.121 82 A CA -0.322 51.810 52.037 0.159 0.000 0.800 82 A CB 0.802 19.862 19.000 0.099 0.000 1.052 82 A HN 0.575 nan 8.150 nan 0.000 0.493 83 V N 0.123 120.079 119.914 0.070 0.000 3.040 83 V HA 0.739 4.865 4.120 0.011 0.000 0.312 83 V C -0.659 175.397 176.094 -0.064 0.000 1.115 83 V CA -1.063 61.236 62.300 -0.001 0.000 0.998 83 V CB 2.268 34.011 31.823 -0.133 0.000 1.042 83 V HN 0.779 nan 8.190 nan 0.000 0.433 84 N N 2.186 120.836 118.700 -0.083 0.000 2.804 84 N HA 0.512 5.258 4.740 0.011 0.000 0.251 84 N C -1.352 174.056 175.510 -0.171 0.000 1.250 84 N CA -0.345 52.654 53.050 -0.084 0.000 0.820 84 N CB 0.395 38.878 38.487 -0.007 0.000 1.156 84 N HN 0.838 nan 8.380 nan 0.000 0.512 85 I N 3.478 123.885 120.570 -0.270 0.000 2.382 85 I HA 0.369 4.546 4.170 0.011 0.000 0.286 85 I C -1.924 174.076 176.117 -0.195 0.000 1.002 85 I CA -2.045 59.045 61.300 -0.349 0.000 1.135 85 I CB 2.166 39.796 38.000 -0.616 0.000 1.288 85 I HN 0.207 nan 8.210 nan 0.000 0.448 86 P HA 0.075 nan 4.420 nan 0.000 0.267 86 P C 0.771 178.025 177.300 -0.076 0.000 1.209 86 P CA 0.645 63.699 63.100 -0.076 0.000 0.763 86 P CB 1.109 32.785 31.700 -0.040 0.000 0.816 87 G N 1.906 110.665 108.800 -0.068 0.000 2.241 87 G HA2 -0.230 3.737 3.960 0.011 0.000 0.244 87 G HA3 -0.230 3.737 3.960 0.011 0.000 0.244 87 G C -0.285 174.571 174.900 -0.073 0.000 0.998 87 G CA -0.268 44.796 45.100 -0.059 0.000 0.621 87 G HN 0.510 nan 8.290 nan 0.000 0.519 88 L N 1.867 123.027 121.223 -0.105 0.000 2.307 88 L HA 0.604 4.951 4.340 0.011 0.000 0.282 88 L C 0.845 177.644 176.870 -0.119 0.000 1.051 88 L CA -0.602 54.169 54.840 -0.116 0.000 0.804 88 L CB 1.491 43.453 42.059 -0.162 0.000 1.197 88 L HN 0.461 nan 8.230 nan 0.000 0.431 89 K N 1.218 121.554 120.400 -0.107 0.000 2.090 89 K HA 0.525 4.851 4.320 0.011 0.000 0.249 89 K C 0.091 176.593 176.600 -0.164 0.000 0.995 89 K CA -0.643 55.573 56.287 -0.120 0.000 0.914 89 K CB 1.135 33.578 32.500 -0.095 0.000 1.057 89 K HN 0.384 nan 8.250 nan 0.000 0.462 90 S N -0.092 115.477 115.700 -0.218 0.000 2.558 90 S HA 0.265 4.741 4.470 0.011 0.000 0.288 90 S C 1.152 175.544 174.600 -0.347 0.000 1.318 90 S CA 1.074 59.049 58.200 -0.376 0.000 1.056 90 S CB -0.535 62.358 63.200 -0.510 0.000 0.853 90 S HN 1.033 nan 8.310 nan 0.000 0.505 91 G N 3.248 111.813 108.800 -0.391 0.000 2.189 91 G HA2 -0.321 3.646 3.960 0.011 0.000 0.267 91 G HA3 -0.321 3.646 3.960 0.011 0.000 0.267 91 G C 0.589 175.459 174.900 -0.050 0.000 0.975 91 G CA 0.994 45.999 45.100 -0.159 0.000 0.644 91 G HN 0.892 nan 8.290 nan 0.000 0.537 92 E N -0.719 119.439 120.200 -0.071 0.000 2.276 92 E HA 0.354 4.710 4.350 0.011 0.000 0.193 92 E C 1.347 177.949 176.600 0.003 0.000 0.983 92 E CA -0.103 56.280 56.400 -0.029 0.000 0.861 92 E CB 0.233 29.907 29.700 -0.042 0.000 0.817 92 E HN 0.562 nan 8.360 nan 0.000 0.485 93 L N 2.121 123.345 121.223 0.002 0.000 2.371 93 L HA 0.260 4.606 4.340 0.011 0.000 0.272 93 L C -0.813 176.114 176.870 0.095 0.000 1.124 93 L CA -0.447 54.417 54.840 0.041 0.000 0.816 93 L CB 1.656 43.725 42.059 0.018 0.000 1.129 93 L HN -0.081 nan 8.230 nan 0.000 0.448 94 V N 6.157 126.137 119.914 0.109 0.000 2.540 94 V HA 0.523 4.650 4.120 0.011 0.000 0.302 94 V C -0.138 176.039 176.094 0.138 0.000 1.035 94 V CA -0.592 61.782 62.300 0.124 0.000 0.873 94 V CB 1.651 33.531 31.823 0.096 0.000 0.992 94 V HN 0.653 nan 8.190 nan 0.000 0.428 95 L N 3.720 125.032 121.223 0.148 0.000 2.354 95 L HA 0.695 5.042 4.340 0.011 0.000 0.264 95 L C -1.007 175.927 176.870 0.106 0.000 1.008 95 L CA -0.737 54.192 54.840 0.149 0.000 0.819 95 L CB 2.584 44.764 42.059 0.202 0.000 1.339 95 L HN 0.797 nan 8.230 nan 0.000 0.420 96 D N 0.115 120.569 120.400 0.090 0.000 2.449 96 D HA 0.306 4.952 4.640 0.011 0.000 0.250 96 D C 0.875 177.219 176.300 0.074 0.000 1.050 96 D CA -0.443 53.596 54.000 0.065 0.000 1.024 96 D CB 1.384 42.208 40.800 0.040 0.000 1.218 96 D HN 0.499 nan 8.370 nan 0.000 0.566 97 G N -0.165 108.672 108.800 0.062 0.000 2.418 97 G HA2 -0.330 3.636 3.960 0.011 0.000 0.217 97 G HA3 -0.330 3.636 3.960 0.011 0.000 0.217 97 G C 1.383 176.227 174.900 -0.092 0.000 1.158 97 G CA 1.356 46.447 45.100 -0.014 0.000 0.771 97 G HN 0.565 nan 8.290 nan 0.000 0.545 98 K N 0.525 120.884 120.400 -0.069 0.000 2.009 98 K HA -0.083 4.244 4.320 0.011 0.000 0.210 98 K C 2.529 179.123 176.600 -0.009 0.000 1.049 98 K CA 2.211 58.466 56.287 -0.052 0.000 0.929 98 K CB -1.045 31.436 32.500 -0.032 0.000 0.714 98 K HN 0.251 nan 8.250 nan 0.000 0.440 99 T N 1.394 115.960 114.554 0.021 0.000 2.821 99 T HA -0.099 4.257 4.350 0.011 0.000 0.267 99 T C 1.595 176.341 174.700 0.076 0.000 1.046 99 T CA 1.170 63.299 62.100 0.048 0.000 1.139 99 T CB -0.288 68.618 68.868 0.062 0.000 0.871 99 T HN 0.179 nan 8.240 nan 0.000 0.454 100 L N 1.717 122.995 121.223 0.092 0.000 2.017 100 L HA 0.078 4.425 4.340 0.011 0.000 0.208 100 L C 2.560 179.508 176.870 0.130 0.000 1.073 100 L CA 2.075 57.010 54.840 0.157 0.000 0.745 100 L CB -1.260 40.898 42.059 0.165 0.000 0.894 100 L HN 0.276 nan 8.230 nan 0.000 0.432 101 G N -1.188 107.601 108.800 -0.017 0.000 2.440 101 G HA2 -0.288 3.678 3.960 0.011 0.000 0.218 101 G HA3 -0.288 3.678 3.960 0.011 0.000 0.218 101 G C 1.276 176.262 174.900 0.144 0.000 1.154 101 G CA 0.893 45.968 45.100 -0.043 0.000 0.767 101 G HN 0.439 nan 8.290 nan 0.000 0.552 102 D N 0.317 120.779 120.400 0.103 0.000 2.219 102 D HA -0.027 4.619 4.640 0.011 0.000 0.205 102 D C 2.472 178.829 176.300 0.095 0.000 0.970 102 D CA 0.298 54.358 54.000 0.099 0.000 0.851 102 D CB -0.038 40.793 40.800 0.051 0.000 0.943 102 D HN 0.382 nan 8.370 nan 0.000 0.488 103 I N -0.354 120.277 120.570 0.101 0.000 2.233 103 I HA -0.272 3.905 4.170 0.011 0.000 0.243 103 I C 1.870 178.020 176.117 0.055 0.000 1.093 103 I CA 0.872 62.190 61.300 0.030 0.000 1.380 103 I CB -0.141 37.875 38.000 0.027 0.000 1.067 103 I HN -0.028 nan 8.210 nan 0.000 0.413 104 Y N 0.405 120.797 120.300 0.154 0.000 2.421 104 Y HA -0.088 4.468 4.550 0.011 0.000 0.292 104 Y C 2.171 178.332 175.900 0.435 0.000 1.136 104 Y CA 0.995 59.274 58.100 0.299 0.000 1.255 104 Y CB -0.179 38.439 38.460 0.262 0.000 0.991 104 Y HN 0.115 nan 8.280 nan 0.000 0.552 105 L N -1.607 119.881 121.223 0.442 0.000 2.492 105 L HA 0.091 4.438 4.340 0.011 0.000 0.223 105 L C 1.834 178.801 176.870 0.161 0.000 1.132 105 L CA 0.919 55.954 54.840 0.325 0.000 0.850 105 L CB -0.364 41.844 42.059 0.250 0.000 0.966 105 L HN 0.394 nan 8.230 nan 0.000 0.454 106 G N -0.601 108.262 108.800 0.105 0.000 2.157 106 G HA2 -0.254 3.713 3.960 0.011 0.000 0.239 106 G HA3 -0.254 3.713 3.960 0.011 0.000 0.239 106 G C 1.067 175.973 174.900 0.009 0.000 0.982 106 G CA 0.295 45.413 45.100 0.029 0.000 0.650 106 G HN 0.173 nan 8.290 nan 0.000 0.527 107 K N -0.172 120.244 120.400 0.026 0.000 2.057 107 K HA 0.130 4.457 4.320 0.011 0.000 0.206 107 K C 1.360 177.950 176.600 -0.018 0.000 1.050 107 K CA 0.846 57.139 56.287 0.011 0.000 0.935 107 K CB 0.166 32.682 32.500 0.027 0.000 0.715 107 K HN 0.554 nan 8.250 nan 0.000 0.439 108 I N 1.579 122.125 120.570 -0.039 0.000 2.336 108 I HA 0.100 4.277 4.170 0.011 0.000 0.292 108 I C 0.804 176.836 176.117 -0.141 0.000 0.991 108 I CA -0.150 61.100 61.300 -0.083 0.000 1.227 108 I CB 1.436 39.382 38.000 -0.091 0.000 1.366 108 I HN -0.033 nan 8.210 nan 0.000 0.466 109 K N 4.322 124.638 120.400 -0.139 0.000 2.412 109 K HA 0.287 4.613 4.320 0.011 0.000 0.202 109 K C 0.009 176.484 176.600 -0.209 0.000 1.102 109 K CA 0.128 56.318 56.287 -0.162 0.000 1.027 109 K CB 0.758 33.203 32.500 -0.092 0.000 0.931 109 K HN 0.413 nan 8.250 nan 0.000 0.557 110 K N -0.760 119.515 120.400 -0.208 0.000 2.375 110 K HA 0.176 4.502 4.320 0.011 0.000 0.249 110 K C -0.494 175.978 176.600 -0.214 0.000 0.942 110 K CA -0.677 55.503 56.287 -0.178 0.000 0.806 110 K CB 1.254 33.727 32.500 -0.046 0.000 1.227 110 K HN -0.022 nan 8.250 nan 0.000 0.430 111 W N 1.171 122.485 121.300 0.022 0.000 2.392 111 W HA -0.147 4.520 4.660 0.011 0.000 0.279 111 W C 1.367 177.901 176.519 0.026 0.000 1.225 111 W CA 0.892 58.253 57.345 0.027 0.000 1.233 111 W CB 0.250 29.725 29.460 0.025 0.000 1.122 111 W HN 0.655 nan 8.180 nan 0.000 0.561 112 D N -0.926 119.593 120.400 0.198 0.000 2.358 112 D HA -0.063 4.583 4.640 0.011 0.000 0.224 112 D C 0.130 176.476 176.300 0.077 0.000 1.123 112 D CA 0.056 54.135 54.000 0.133 0.000 0.833 112 D CB -0.939 39.923 40.800 0.104 0.000 0.946 112 D HN 0.021 nan 8.370 nan 0.000 0.505 113 D N 1.579 122.009 120.400 0.051 0.000 2.488 113 D HA -0.136 4.510 4.640 0.011 0.000 0.238 113 D C 1.090 177.413 176.300 0.038 0.000 1.138 113 D CA 0.148 54.161 54.000 0.021 0.000 0.873 113 D CB 1.106 41.895 40.800 -0.018 0.000 1.183 113 D HN 0.237 nan 8.370 nan 0.000 0.458 114 E N 3.062 123.279 120.200 0.028 0.000 2.114 114 E HA -0.297 4.060 4.350 0.011 0.000 0.199 114 E C 1.565 178.186 176.600 0.034 0.000 1.008 114 E CA 1.513 57.931 56.400 0.030 0.000 0.810 114 E CB -0.054 29.658 29.700 0.021 0.000 0.739 114 E HN 0.589 nan 8.360 nan 0.000 0.456 115 A N 0.590 123.427 122.820 0.030 0.000 1.972 115 A HA -0.115 4.211 4.320 0.011 0.000 0.219 115 A C 2.127 179.742 177.584 0.053 0.000 1.169 115 A CA 1.232 53.289 52.037 0.034 0.000 0.635 115 A CB -0.356 18.658 19.000 0.024 0.000 0.810 115 A HN 0.344 nan 8.150 nan 0.000 0.446 116 I N -0.908 119.702 120.570 0.067 0.000 2.585 116 I HA -0.088 4.088 4.170 0.011 0.000 0.254 116 I C 2.867 179.043 176.117 0.100 0.000 1.129 116 I CA 0.734 62.098 61.300 0.107 0.000 1.455 116 I CB -0.240 37.856 38.000 0.160 0.000 1.111 116 I HN 0.299 nan 8.210 nan 0.000 0.433 117 A N 1.739 124.609 122.820 0.082 0.000 1.933 117 A HA -0.240 4.087 4.320 0.011 0.000 0.218 117 A C 2.389 180.006 177.584 0.055 0.000 1.175 117 A CA 1.900 53.979 52.037 0.069 0.000 0.628 117 A CB -0.514 18.520 19.000 0.057 0.000 0.814 117 A HN 0.388 nan 8.150 nan 0.000 0.444 118 K N 0.288 120.718 120.400 0.049 0.000 2.211 118 K HA -0.023 4.303 4.320 0.011 0.000 0.203 118 K C 1.572 178.198 176.600 0.044 0.000 1.050 118 K CA 1.525 57.836 56.287 0.040 0.000 0.945 118 K CB -0.502 32.018 32.500 0.033 0.000 0.732 118 K HN 0.489 nan 8.250 nan 0.000 0.451 119 L N 0.869 122.125 121.223 0.055 0.000 2.418 119 L HA 0.054 4.401 4.340 0.011 0.000 0.218 119 L C 0.440 177.346 176.870 0.060 0.000 1.125 119 L CA 0.332 55.207 54.840 0.059 0.000 0.835 119 L CB -0.039 42.063 42.059 0.073 0.000 0.953 119 L HN 0.172 nan 8.230 nan 0.000 0.454 120 N N -0.621 118.116 118.700 0.061 0.000 2.765 120 N HA 0.166 4.912 4.740 0.011 0.000 0.277 120 N C -2.080 173.456 175.510 0.045 0.000 1.750 120 N CA -0.814 52.270 53.050 0.056 0.000 0.827 120 N CB 1.302 39.830 38.487 0.067 0.000 1.200 120 N HN -0.098 nan 8.380 nan 0.000 0.494 121 P HA -0.144 nan 4.420 nan 0.000 0.215 121 P C 1.616 178.932 177.300 0.026 0.000 1.163 121 P CA 1.402 64.520 63.100 0.030 0.000 0.894 121 P CB 0.229 31.944 31.700 0.026 0.000 0.791 122 G N -1.124 107.690 108.800 0.024 0.000 2.484 122 G HA2 -0.074 3.892 3.960 0.011 0.000 0.218 122 G HA3 -0.074 3.892 3.960 0.011 0.000 0.218 122 G C 0.546 175.457 174.900 0.018 0.000 1.130 122 G CA 0.055 45.166 45.100 0.018 0.000 0.784 122 G HN 0.194 nan 8.290 nan 0.000 0.543 123 L N 0.799 122.036 121.223 0.023 0.000 2.417 123 L HA 0.266 4.613 4.340 0.011 0.000 0.268 123 L C -0.017 176.868 176.870 0.025 0.000 1.158 123 L CA -0.337 54.516 54.840 0.021 0.000 0.819 123 L CB 1.033 43.107 42.059 0.025 0.000 1.112 123 L HN -0.069 nan 8.230 nan 0.000 0.458 124 K N 4.474 124.885 120.400 0.018 0.000 2.357 124 K HA 0.357 4.684 4.320 0.011 0.000 0.251 124 K C -0.779 175.837 176.600 0.027 0.000 1.069 124 K CA -0.710 55.590 56.287 0.022 0.000 0.994 124 K CB 0.875 33.383 32.500 0.014 0.000 1.411 124 K HN 0.300 nan 8.250 nan 0.000 0.450 125 L N 4.465 125.717 121.223 0.048 0.000 2.397 125 L HA 0.350 4.696 4.340 0.011 0.000 0.271 125 L C -1.537 175.382 176.870 0.082 0.000 1.148 125 L CA -1.873 53.011 54.840 0.073 0.000 0.825 125 L CB -0.060 42.073 42.059 0.123 0.000 1.117 125 L HN 0.311 nan 8.230 nan 0.000 0.456 126 P HA 0.189 nan 4.420 nan 0.000 0.281 126 P C -0.452 176.936 177.300 0.146 0.000 1.249 126 P CA -0.502 62.655 63.100 0.096 0.000 0.810 126 P CB 0.950 32.691 31.700 0.068 0.000 1.008 127 S N -0.037 115.727 115.700 0.107 0.000 3.513 127 S HA 0.183 4.659 4.470 0.011 0.000 0.209 127 S C 0.381 175.050 174.600 0.115 0.000 1.446 127 S CA -0.537 57.724 58.200 0.101 0.000 1.150 127 S CB -0.582 62.656 63.200 0.064 0.000 1.266 127 S HN 0.479 nan 8.310 nan 0.000 0.502 128 Q N 1.832 121.747 119.800 0.191 0.000 2.241 128 Q HA 0.390 4.736 4.340 0.011 0.000 0.254 128 Q C -0.670 175.462 176.000 0.219 0.000 0.917 128 Q CA -0.305 55.632 55.803 0.222 0.000 0.919 128 Q CB 0.654 29.570 28.738 0.298 0.000 1.237 128 Q HN 0.590 nan 8.270 nan 0.000 0.434 129 N N 2.674 121.448 118.700 0.123 0.000 2.508 129 N HA 0.253 4.999 4.740 0.011 0.000 0.264 129 N C -0.635 174.886 175.510 0.017 0.000 1.216 129 N CA -0.186 52.876 53.050 0.019 0.000 0.943 129 N CB 0.656 39.149 38.487 0.010 0.000 1.113 129 N HN 0.549 nan 8.380 nan 0.000 0.447 130 I N 1.478 121.917 120.570 -0.218 0.000 2.371 130 I HA 0.246 4.422 4.170 0.011 0.000 0.290 130 I C 0.114 176.186 176.117 -0.076 0.000 1.028 130 I CA -0.485 60.652 61.300 -0.270 0.000 1.345 130 I CB 0.860 38.455 38.000 -0.675 0.000 1.407 130 I HN 0.488 nan 8.210 nan 0.000 0.501 131 A N 7.274 130.125 122.820 0.052 0.000 2.273 131 A HA 0.559 4.886 4.320 0.011 0.000 0.320 131 A C -0.353 177.203 177.584 -0.046 0.000 1.358 131 A CA -0.466 51.575 52.037 0.007 0.000 0.910 131 A CB 0.531 19.569 19.000 0.063 0.000 1.159 131 A HN 0.479 nan 8.150 nan 0.000 0.526 132 V N 3.448 123.274 119.914 -0.147 0.000 2.530 132 V HA 0.308 4.435 4.120 0.011 0.000 0.282 132 V C 0.096 176.037 176.094 -0.254 0.000 1.048 132 V CA -0.046 62.096 62.300 -0.262 0.000 0.997 132 V CB 1.283 32.853 31.823 -0.422 0.000 0.987 132 V HN 0.594 nan 8.190 nan 0.000 0.477 133 V N 6.231 126.002 119.914 -0.239 0.000 2.604 133 V HA 0.785 4.912 4.120 0.011 0.000 0.305 133 V C -0.186 175.728 176.094 -0.301 0.000 1.043 133 V CA -0.808 61.277 62.300 -0.358 0.000 0.888 133 V CB 1.945 33.540 31.823 -0.380 0.000 0.995 133 V HN 1.089 nan 8.190 nan 0.000 0.429 134 R N 2.999 123.223 120.500 -0.460 0.000 2.831 134 R HA 0.712 5.059 4.340 0.011 0.000 0.266 134 R C -0.863 175.074 176.300 -0.604 0.000 1.051 134 R CA -1.074 54.663 56.100 -0.605 0.000 0.943 134 R CB 0.763 30.461 30.300 -1.003 0.000 1.228 134 R HN 0.348 nan 8.270 nan 0.000 0.467 135 R N 0.075 120.283 120.500 -0.487 0.000 2.438 135 R HA 0.352 4.699 4.340 0.011 0.000 0.287 135 R C 0.340 176.586 176.300 -0.089 0.000 1.077 135 R CA 0.356 56.334 56.100 -0.202 0.000 1.034 135 R CB 1.215 31.541 30.300 0.043 0.000 0.993 135 R HN 0.927 nan 8.270 nan 0.000 0.459 136 A N 3.468 126.265 122.820 -0.038 0.000 2.044 136 A HA -0.044 4.282 4.320 0.011 0.000 0.213 136 A C 0.729 178.372 177.584 0.098 0.000 1.169 136 A CA 0.356 52.414 52.037 0.034 0.000 0.724 136 A CB -0.114 18.899 19.000 0.022 0.000 0.840 136 A HN 0.785 nan 8.150 nan 0.000 0.463 137 N N 0.333 119.088 118.700 0.092 0.000 2.476 137 N HA 0.357 5.104 4.740 0.011 0.000 0.275 137 N C 0.330 175.933 175.510 0.155 0.000 1.190 137 N CA 0.138 53.253 53.050 0.108 0.000 0.977 137 N CB 0.449 38.981 38.487 0.075 0.000 1.200 137 N HN 0.029 nan 8.380 nan 0.000 0.515 138 G N -0.649 108.235 108.800 0.139 0.000 2.335 138 G HA2 0.300 4.266 3.960 0.011 0.000 0.268 138 G HA3 0.300 4.266 3.960 0.011 0.000 0.268 138 G C -0.365 174.631 174.900 0.161 0.000 1.228 138 G CA -0.199 44.994 45.100 0.154 0.000 0.968 138 G HN 0.632 nan 8.290 nan 0.000 0.459 139 S N 1.303 117.134 115.700 0.217 0.000 2.538 139 S HA 0.603 5.080 4.470 0.011 0.000 0.288 139 S C 1.308 176.066 174.600 0.263 0.000 1.108 139 S CA 0.074 58.412 58.200 0.230 0.000 0.971 139 S CB 1.710 65.068 63.200 0.264 0.000 1.041 139 S HN 0.747 nan 8.310 nan 0.000 0.483 140 G N 2.290 111.219 108.800 0.215 0.000 2.421 140 G HA2 -0.059 3.907 3.960 0.011 0.000 0.217 140 G HA3 -0.059 3.907 3.960 0.011 0.000 0.217 140 G C 1.081 176.158 174.900 0.294 0.000 1.143 140 G CA 1.291 46.517 45.100 0.210 0.000 0.784 140 G HN 0.729 nan 8.290 nan 0.000 0.541 141 T N 1.160 115.905 114.554 0.319 0.000 2.777 141 T HA -0.086 4.271 4.350 0.011 0.000 0.266 141 T C 2.810 177.773 174.700 0.439 0.000 1.040 141 T CA 1.436 63.779 62.100 0.405 0.000 1.141 141 T CB -0.234 68.893 68.868 0.431 0.000 0.868 141 T HN 0.240 nan 8.240 nan 0.000 0.444 142 S N 1.075 117.078 115.700 0.505 0.000 2.370 142 S HA -0.064 4.413 4.470 0.011 0.000 0.226 142 S C 1.618 176.444 174.600 0.377 0.000 1.033 142 S CA 0.919 59.432 58.200 0.523 0.000 1.011 142 S CB -0.507 63.086 63.200 0.656 0.000 0.852 142 S HN 0.511 nan 8.310 nan 0.000 0.457 143 F N 2.437 122.515 119.950 0.214 0.000 2.095 143 F HA -0.159 4.375 4.527 0.011 0.000 0.298 143 F C 2.127 177.991 175.800 0.105 0.000 1.104 143 F CA 1.203 59.283 58.000 0.132 0.000 1.232 143 F CB -0.591 38.470 39.000 0.102 0.000 0.987 143 F HN -0.033 nan 8.300 nan 0.000 0.475 144 V N 0.037 120.042 119.914 0.152 0.000 2.261 144 V HA -0.298 3.828 4.120 0.011 0.000 0.246 144 V C 2.219 178.317 176.094 0.006 0.000 1.047 144 V CA 2.115 64.444 62.300 0.049 0.000 1.015 144 V CB -1.057 30.874 31.823 0.180 0.000 0.642 144 V HN 0.445 nan 8.190 nan 0.000 0.446 145 F N 2.069 121.947 119.950 -0.119 0.000 2.095 145 F HA -0.249 4.285 4.527 0.010 0.000 0.298 145 F C 2.711 178.336 175.800 -0.292 0.000 1.104 145 F CA 2.295 60.141 58.000 -0.257 0.000 1.232 145 F CB -0.784 37.858 39.000 -0.598 0.000 0.987 145 F HN 0.327 nan 8.300 nan 0.000 0.475 146 T N -3.160 111.226 114.554 -0.279 0.000 2.951 146 T HA -0.104 4.253 4.350 0.011 0.000 0.268 146 T C 2.179 176.680 174.700 -0.332 0.000 1.073 146 T CA 1.314 63.213 62.100 -0.336 0.000 1.134 146 T CB -0.762 68.089 68.868 -0.029 0.000 0.884 146 T HN 0.218 nan 8.240 nan 0.000 0.479 147 S N 0.613 116.087 115.700 -0.376 0.000 2.382 147 S HA -0.022 4.454 4.470 0.011 0.000 0.228 147 S C 1.551 175.989 174.600 -0.270 0.000 1.027 147 S CA 1.056 59.034 58.200 -0.371 0.000 0.991 147 S CB -0.583 62.321 63.200 -0.494 0.000 0.823 147 S HN 0.686 nan 8.310 nan 0.000 0.469 148 Y N 2.215 122.288 120.300 -0.380 0.000 2.163 148 Y HA 0.004 4.560 4.550 0.010 0.000 0.288 148 Y C 1.840 177.479 175.900 -0.435 0.000 1.136 148 Y CA 1.193 59.074 58.100 -0.365 0.000 1.147 148 Y CB -0.530 37.714 38.460 -0.359 0.000 0.987 148 Y HN 0.125 nan 8.280 nan 0.000 0.509 149 L N -0.146 120.580 121.223 -0.829 0.000 2.131 149 L HA -0.196 4.151 4.340 0.011 0.000 0.210 149 L C 2.665 179.194 176.870 -0.568 0.000 1.092 149 L CA 1.112 55.374 54.840 -0.962 0.000 0.759 149 L CB -0.937 40.193 42.059 -1.548 0.000 0.903 149 L HN 0.363 nan 8.230 nan 0.000 0.435 150 A N -0.169 122.454 122.820 -0.328 0.000 2.067 150 A HA -0.165 4.161 4.320 0.011 0.000 0.219 150 A C 2.265 179.743 177.584 -0.176 0.000 1.158 150 A CA 1.274 53.260 52.037 -0.084 0.000 0.661 150 A CB -0.208 18.773 19.000 -0.032 0.000 0.801 150 A HN 0.337 nan 8.150 nan 0.000 0.452 151 K N -0.536 119.686 120.400 -0.296 0.000 2.243 151 K HA 0.015 4.342 4.320 0.011 0.000 0.201 151 K C 1.510 177.935 176.600 -0.291 0.000 1.051 151 K CA 1.288 57.417 56.287 -0.263 0.000 0.970 151 K CB 0.108 32.446 32.500 -0.270 0.000 0.755 151 K HN 0.497 nan 8.250 nan 0.000 0.465 152 V N -2.191 117.466 119.914 -0.428 0.000 3.643 152 V HA 0.209 4.335 4.120 0.011 0.000 0.280 152 V C 0.082 176.032 176.094 -0.241 0.000 1.351 152 V CA -0.280 61.799 62.300 -0.369 0.000 1.073 152 V CB 0.037 31.522 31.823 -0.564 0.000 0.863 152 V HN 0.121 nan 8.190 nan 0.000 0.436 153 N N 0.919 119.500 118.700 -0.198 0.000 2.558 153 N HA 0.244 4.991 4.740 0.011 0.000 0.285 153 N C 0.456 175.963 175.510 -0.005 0.000 1.112 153 N CA -0.149 52.854 53.050 -0.078 0.000 0.857 153 N CB 2.199 40.654 38.487 -0.054 0.000 1.376 153 N HN 0.303 nan 8.380 nan 0.000 0.526 154 E N 1.577 121.765 120.200 -0.019 0.000 2.085 154 E HA -0.228 4.128 4.350 0.011 0.000 0.194 154 E C 0.964 177.565 176.600 0.002 0.000 0.994 154 E CA 1.196 57.587 56.400 -0.015 0.000 0.801 154 E CB 0.310 29.994 29.700 -0.027 0.000 0.743 154 E HN 0.709 nan 8.360 nan 0.000 0.453 155 E N 0.206 120.417 120.200 0.018 0.000 2.118 155 E HA -0.208 4.148 4.350 0.011 0.000 0.195 155 E C 1.830 178.430 176.600 -0.001 0.000 0.992 155 E CA 0.991 57.394 56.400 0.006 0.000 0.804 155 E CB -0.180 29.533 29.700 0.022 0.000 0.741 155 E HN 0.401 nan 8.360 nan 0.000 0.458 156 W N 2.052 123.297 121.300 -0.092 0.000 2.379 156 W HA -0.179 4.487 4.660 0.010 0.000 0.307 156 W C 2.086 178.524 176.519 -0.135 0.000 1.200 156 W CA 1.720 58.997 57.345 -0.113 0.000 1.297 156 W CB -0.360 29.012 29.460 -0.146 0.000 1.140 156 W HN 0.021 nan 8.180 nan 0.000 0.507 157 K N 0.472 120.926 120.400 0.090 0.000 2.063 157 K HA -0.231 4.096 4.320 0.011 0.000 0.208 157 K C 1.622 178.155 176.600 -0.110 0.000 1.048 157 K CA 1.974 58.258 56.287 -0.006 0.000 0.928 157 K CB -0.395 32.099 32.500 -0.009 0.000 0.713 157 K HN 0.013 nan 8.250 nan 0.000 0.442 158 N N 0.578 119.214 118.700 -0.106 0.000 2.354 158 N HA -0.064 4.683 4.740 0.011 0.000 0.179 158 N C 1.102 176.515 175.510 -0.161 0.000 1.021 158 N CA 0.873 53.855 53.050 -0.114 0.000 0.887 158 N CB -0.078 38.360 38.487 -0.081 0.000 0.974 158 N HN 0.344 nan 8.380 nan 0.000 0.437 159 N N -0.222 118.341 118.700 -0.228 0.000 2.414 159 N HA -0.008 4.739 4.740 0.011 0.000 0.177 159 N C 1.501 176.783 175.510 -0.382 0.000 1.062 159 N CA 0.379 53.272 53.050 -0.262 0.000 0.890 159 N CB 1.050 39.404 38.487 -0.223 0.000 1.070 159 N HN 0.078 nan 8.380 nan 0.000 0.454 160 V N -0.636 118.911 119.914 -0.612 0.000 3.371 160 V HA 0.394 4.521 4.120 0.011 0.000 0.246 160 V C 0.929 176.683 176.094 -0.566 0.000 1.303 160 V CA 1.194 63.050 62.300 -0.739 0.000 1.156 160 V CB 0.054 31.171 31.823 -1.178 0.000 0.929 160 V HN 0.337 nan 8.190 nan 0.000 0.459 161 G N 0.873 109.371 108.800 -0.503 0.000 2.593 161 G HA2 -0.173 3.794 3.960 0.011 0.000 0.237 161 G HA3 -0.173 3.794 3.960 0.011 0.000 0.237 161 G C -0.097 174.771 174.900 -0.053 0.000 1.312 161 G CA -0.017 44.959 45.100 -0.207 0.000 0.896 161 G HN 0.963 nan 8.290 nan 0.000 0.574 162 T N 0.296 114.821 114.554 -0.049 0.000 2.885 162 T HA 0.864 5.221 4.350 0.011 0.000 0.285 162 T C 0.472 175.182 174.700 0.017 0.000 1.019 162 T CA 0.767 62.841 62.100 -0.043 0.000 1.010 162 T CB 1.681 70.476 68.868 -0.122 0.000 1.022 162 T HN 2.328 nan 8.240 nan 0.000 0.466 163 G N 0.109 108.964 108.800 0.092 0.000 2.325 163 G HA2 0.342 4.308 3.960 0.011 0.000 0.297 163 G HA3 0.342 4.308 3.960 0.011 0.000 0.297 163 G C 0.322 175.414 174.900 0.321 0.000 1.448 163 G CA -0.589 44.653 45.100 0.237 0.000 0.838 163 G HN 0.465 nan 8.290 nan 0.000 0.579 164 S N -0.819 115.073 115.700 0.320 0.000 2.489 164 S HA 0.220 4.697 4.470 0.011 0.000 0.228 164 S C 0.824 175.592 174.600 0.280 0.000 0.995 164 S CA 1.375 59.755 58.200 0.300 0.000 0.934 164 S CB 0.060 63.370 63.200 0.183 0.000 0.771 164 S HN 0.761 nan 8.310 nan 0.000 0.522 165 T N 1.491 116.167 114.554 0.204 0.000 2.971 165 T HA 0.598 4.955 4.350 0.011 0.000 0.304 165 T C -0.693 174.028 174.700 0.035 0.000 1.038 165 T CA -0.643 61.573 62.100 0.192 0.000 1.007 165 T CB 1.941 70.900 68.868 0.153 0.000 1.055 165 T HN 0.083 nan 8.240 nan 0.000 0.451 166 V N 0.147 119.982 119.914 -0.132 0.000 3.182 166 V HA 0.707 4.833 4.120 0.011 0.000 0.308 166 V C -0.723 175.137 176.094 -0.389 0.000 1.240 166 V CA -1.387 60.703 62.300 -0.350 0.000 1.063 166 V CB 2.206 33.672 31.823 -0.596 0.000 1.076 166 V HN 0.761 nan 8.190 nan 0.000 0.446 167 K N 1.446 121.654 120.400 -0.320 0.000 2.183 167 K HA 0.260 4.587 4.320 0.011 0.000 0.272 167 K C -1.223 175.260 176.600 -0.194 0.000 1.113 167 K CA -0.418 55.769 56.287 -0.167 0.000 0.949 167 K CB 0.077 32.501 32.500 -0.127 0.000 1.365 167 K HN 0.713 nan 8.250 nan 0.000 0.420 168 W N 5.237 126.574 121.300 0.061 0.000 2.308 168 W HA 0.116 4.783 4.660 0.011 0.000 0.324 168 W C -1.291 175.268 176.519 0.065 0.000 1.387 168 W CA -1.716 55.703 57.345 0.124 0.000 1.250 168 W CB 0.268 29.857 29.460 0.215 0.000 1.257 168 W HN 0.608 nan 8.180 nan 0.000 0.554 169 P HA -0.137 nan 4.420 nan 0.000 0.216 169 P C -0.113 177.283 177.300 0.159 0.000 1.150 169 P CA 1.679 64.859 63.100 0.133 0.000 0.837 169 P CB 0.122 31.895 31.700 0.122 0.000 0.786 170 I N -7.717 112.988 120.570 0.225 0.000 3.149 170 I HA 0.751 4.927 4.170 0.011 0.000 0.310 170 I C -0.709 175.475 176.117 0.111 0.000 1.343 170 I CA -1.109 60.266 61.300 0.125 0.000 0.955 170 I CB 1.644 39.675 38.000 0.052 0.000 1.309 170 I HN 0.050 nan 8.210 nan 0.000 0.478 171 G N 1.647 110.447 108.800 0.001 0.000 2.576 171 G HA2 0.107 4.073 3.960 0.011 0.000 0.686 171 G HA3 0.107 4.073 3.960 0.011 0.000 0.686 171 G C -1.408 173.408 174.900 -0.139 0.000 1.242 171 G CA -0.983 44.058 45.100 -0.098 0.000 0.819 171 G HN 0.768 nan 8.290 nan 0.000 0.655 172 L N 0.703 121.769 121.223 -0.261 0.000 2.399 172 L HA 0.674 5.020 4.340 0.011 0.000 0.266 172 L C 1.369 177.969 176.870 -0.449 0.000 1.114 172 L CA -0.247 54.390 54.840 -0.338 0.000 0.804 172 L CB 1.331 43.080 42.059 -0.518 0.000 1.146 172 L HN 0.902 nan 8.230 nan 0.000 0.451 173 G N 0.397 109.015 108.800 -0.303 0.000 2.335 173 G HA2 0.561 4.528 3.960 0.011 0.000 0.316 173 G HA3 0.561 4.528 3.960 0.011 0.000 0.316 173 G C -0.361 174.436 174.900 -0.172 0.000 1.129 173 G CA -0.313 44.643 45.100 -0.240 0.000 0.899 173 G HN 0.743 nan 8.290 nan 0.000 0.448 174 G N 0.806 109.488 108.800 -0.196 0.000 2.448 174 G HA2 0.550 4.516 3.960 0.011 0.000 0.324 174 G HA3 0.550 4.516 3.960 0.011 0.000 0.324 174 G C -0.676 174.209 174.900 -0.025 0.000 1.203 174 G CA -0.790 44.309 45.100 -0.003 0.000 0.954 174 G HN 0.635 nan 8.290 nan 0.000 0.480 175 K N 1.382 121.797 120.400 0.026 0.000 2.234 175 K HA 0.557 4.883 4.320 0.011 0.000 0.277 175 K C 0.663 177.249 176.600 -0.024 0.000 1.038 175 K CA 0.587 56.877 56.287 0.006 0.000 0.888 175 K CB 0.562 33.078 32.500 0.027 0.000 1.091 175 K HN 1.319 nan 8.250 nan 0.000 0.467 176 G N 3.022 111.798 108.800 -0.039 0.000 2.846 176 G HA2 -0.261 3.705 3.960 0.011 0.000 0.660 176 G HA3 -0.261 3.705 3.960 0.011 0.000 0.660 176 G C 0.260 175.044 174.900 -0.193 0.000 1.464 176 G CA -0.314 44.741 45.100 -0.074 0.000 0.891 176 G HN 0.778 nan 8.290 nan 0.000 0.552 177 N N 0.644 119.138 118.700 -0.344 0.000 2.166 177 N HA -0.136 4.611 4.740 0.011 0.000 0.186 177 N C 2.060 177.204 175.510 -0.610 0.000 1.019 177 N CA 1.956 54.609 53.050 -0.663 0.000 0.856 177 N CB -0.176 37.518 38.487 -1.321 0.000 0.993 177 N HN 0.788 nan 8.380 nan 0.000 0.426 178 D N -0.167 119.997 120.400 -0.393 0.000 2.178 178 D HA -0.097 4.549 4.640 0.011 0.000 0.202 178 D C 1.862 178.141 176.300 -0.035 0.000 0.974 178 D CA 1.153 55.118 54.000 -0.059 0.000 0.841 178 D CB -1.017 39.846 40.800 0.105 0.000 0.953 178 D HN 0.170 nan 8.370 nan 0.000 0.478 179 G N 0.786 109.555 108.800 -0.051 0.000 2.408 179 G HA2 -0.122 3.844 3.960 0.011 0.000 0.217 179 G HA3 -0.122 3.844 3.960 0.011 0.000 0.217 179 G C 1.891 176.825 174.900 0.056 0.000 1.150 179 G CA 0.530 45.638 45.100 0.014 0.000 0.776 179 G HN 0.323 nan 8.290 nan 0.000 0.542 180 I N 1.155 121.686 120.570 -0.065 0.000 2.353 180 I HA -0.112 4.065 4.170 0.011 0.000 0.248 180 I C 3.273 179.381 176.117 -0.015 0.000 1.119 180 I CA 0.800 62.046 61.300 -0.091 0.000 1.417 180 I CB -0.228 37.590 38.000 -0.302 0.000 1.078 180 I HN 0.250 nan 8.210 nan 0.000 0.421 181 A N 1.053 123.852 122.820 -0.035 0.000 1.883 181 A HA -0.214 4.112 4.320 0.011 0.000 0.217 181 A C 2.563 180.172 177.584 0.040 0.000 1.186 181 A CA 2.027 54.073 52.037 0.016 0.000 0.624 181 A CB -0.820 18.213 19.000 0.055 0.000 0.822 181 A HN 0.432 nan 8.150 nan 0.000 0.444 182 A N -1.516 121.325 122.820 0.036 0.000 1.902 182 A HA -0.030 4.297 4.320 0.011 0.000 0.217 182 A C 2.005 179.591 177.584 0.005 0.000 1.181 182 A CA 1.593 53.632 52.037 0.003 0.000 0.623 182 A CB -0.705 18.275 19.000 -0.033 0.000 0.818 182 A HN 0.466 nan 8.150 nan 0.000 0.443 183 F N 0.126 120.049 119.950 -0.046 0.000 2.075 183 F HA -0.165 4.368 4.527 0.011 0.000 0.297 183 F C 2.524 178.308 175.800 -0.028 0.000 1.113 183 F CA 1.849 59.824 58.000 -0.042 0.000 1.218 183 F CB -0.466 38.496 39.000 -0.063 0.000 0.984 183 F HN 0.033 nan 8.300 nan 0.000 0.472 184 V N -0.297 119.737 119.914 0.200 0.000 2.332 184 V HA -0.366 3.761 4.120 0.011 0.000 0.248 184 V C 2.314 178.452 176.094 0.074 0.000 1.055 184 V CA 2.231 64.601 62.300 0.116 0.000 1.038 184 V CB -0.805 31.061 31.823 0.071 0.000 0.651 184 V HN 0.390 nan 8.190 nan 0.000 0.450 185 Q N 0.275 120.105 119.800 0.049 0.000 2.124 185 Q HA -0.231 4.115 4.340 0.011 0.000 0.202 185 Q C 2.345 178.350 176.000 0.008 0.000 0.977 185 Q CA 1.928 57.741 55.803 0.017 0.000 0.850 185 Q CB -0.013 28.727 28.738 0.003 0.000 0.901 185 Q HN 0.796 nan 8.270 nan 0.000 0.429 186 R N -0.950 119.553 120.500 0.005 0.000 2.312 186 R HA 0.171 4.518 4.340 0.011 0.000 0.205 186 R C -0.036 176.277 176.300 0.021 0.000 0.904 186 R CA 0.017 56.108 56.100 -0.015 0.000 1.052 186 R CB 0.238 30.491 30.300 -0.080 0.000 1.014 186 R HN 0.090 nan 8.270 nan 0.000 0.503 187 L N 2.792 124.059 121.223 0.073 0.000 2.324 187 L HA 0.503 4.850 4.340 0.011 0.000 0.274 187 L C -2.457 174.466 176.870 0.088 0.000 1.012 187 L CA -2.508 52.393 54.840 0.101 0.000 0.859 187 L CB 1.949 44.116 42.059 0.181 0.000 1.224 187 L HN -0.173 nan 8.230 nan 0.000 0.429 188 P HA 0.065 nan 4.420 nan 0.000 0.264 188 P C 0.839 178.206 177.300 0.111 0.000 1.193 188 P CA 0.721 63.857 63.100 0.059 0.000 0.763 188 P CB 0.892 32.619 31.700 0.045 0.000 0.810 189 G N 1.899 110.773 108.800 0.124 0.000 2.176 189 G HA2 -0.173 3.794 3.960 0.011 0.000 0.253 189 G HA3 -0.173 3.794 3.960 0.011 0.000 0.253 189 G C 0.438 175.615 174.900 0.462 0.000 0.979 189 G CA -0.037 45.260 45.100 0.328 0.000 0.641 189 G HN 0.828 nan 8.290 nan 0.000 0.530 190 A N -0.272 122.697 122.820 0.249 0.000 2.351 190 A HA 0.766 5.092 4.320 0.011 0.000 0.257 190 A C 0.152 177.898 177.584 0.271 0.000 1.087 190 A CA 0.477 52.647 52.037 0.221 0.000 0.798 190 A CB 0.724 19.810 19.000 0.143 0.000 1.033 190 A HN 1.472 nan 8.150 nan 0.000 0.488 191 I N 0.656 121.374 120.570 0.246 0.000 2.569 191 I HA 0.710 4.887 4.170 0.011 0.000 0.290 191 I C -0.062 176.159 176.117 0.173 0.000 1.088 191 I CA -0.202 61.267 61.300 0.282 0.000 1.047 191 I CB 2.060 40.331 38.000 0.451 0.000 1.237 191 I HN 0.800 nan 8.210 nan 0.000 0.421 192 G N 5.476 114.367 108.800 0.151 0.000 2.733 192 G HA2 0.469 4.435 3.960 0.011 0.000 0.297 192 G HA3 0.469 4.435 3.960 0.011 0.000 0.297 192 G C -1.980 172.909 174.900 -0.018 0.000 1.422 192 G CA -0.588 44.527 45.100 0.024 0.000 0.942 192 G HN 0.633 nan 8.290 nan 0.000 0.510 193 Y N 0.307 120.473 120.300 -0.223 0.000 2.320 193 Y HA 0.749 5.305 4.550 0.011 0.000 0.334 193 Y C 0.052 175.824 175.900 -0.213 0.000 1.055 193 Y CA -1.595 56.298 58.100 -0.345 0.000 1.143 193 Y CB 1.427 39.314 38.460 -0.955 0.000 1.193 193 Y HN 0.617 nan 8.280 nan 0.000 0.477 194 V N -0.041 119.849 119.914 -0.041 0.000 3.147 194 V HA 0.483 4.610 4.120 0.011 0.000 0.306 194 V C -0.517 175.572 176.094 -0.008 0.000 1.209 194 V CA -1.282 60.968 62.300 -0.083 0.000 1.023 194 V CB 1.934 33.698 31.823 -0.098 0.000 1.059 194 V HN 0.835 nan 8.190 nan 0.000 0.435 195 E N 0.941 121.114 120.200 -0.045 0.000 2.384 195 E HA 0.070 4.427 4.350 0.011 0.000 0.266 195 E C 0.436 176.972 176.600 -0.106 0.000 1.012 195 E CA 0.075 56.358 56.400 -0.195 0.000 0.901 195 E CB 0.795 30.221 29.700 -0.457 0.000 0.967 195 E HN 0.868 nan 8.360 nan 0.000 0.435 196 Y N 4.587 124.662 120.300 -0.374 0.000 2.062 196 Y HA -0.391 4.166 4.550 0.011 0.000 0.273 196 Y C 2.010 177.733 175.900 -0.296 0.000 1.206 196 Y CA 2.904 60.797 58.100 -0.346 0.000 1.125 196 Y CB -0.590 37.666 38.460 -0.340 0.000 0.951 196 Y HN 0.672 nan 8.280 nan 0.000 0.501 197 A N -0.837 121.722 122.820 -0.434 0.000 1.958 197 A HA -0.282 4.045 4.320 0.011 0.000 0.221 197 A C 2.050 179.367 177.584 -0.446 0.000 1.178 197 A CA 2.094 53.834 52.037 -0.496 0.000 0.642 197 A CB -1.513 17.198 19.000 -0.481 0.000 0.816 197 A HN 0.692 nan 8.150 nan 0.000 0.453 198 Y N -0.447 119.695 120.300 -0.265 0.000 2.293 198 Y HA -0.024 4.532 4.550 0.010 0.000 0.291 198 Y C 2.833 178.623 175.900 -0.184 0.000 1.137 198 Y CA 0.923 58.915 58.100 -0.180 0.000 1.202 198 Y CB -0.355 38.024 38.460 -0.135 0.000 0.990 198 Y HN 0.350 nan 8.280 nan 0.000 0.537 199 A N 0.007 122.764 122.820 -0.105 0.000 1.854 199 A HA -0.157 4.169 4.320 0.011 0.000 0.214 199 A C 2.182 179.660 177.584 -0.177 0.000 1.192 199 A CA 1.606 53.583 52.037 -0.101 0.000 0.611 199 A CB -0.557 18.393 19.000 -0.082 0.000 0.832 199 A HN 0.351 nan 8.150 nan 0.000 0.442 200 K N -0.889 119.260 120.400 -0.418 0.000 2.032 200 K HA -0.239 4.088 4.320 0.011 0.000 0.209 200 K C 2.259 178.732 176.600 -0.212 0.000 1.048 200 K CA 1.874 57.941 56.287 -0.367 0.000 0.927 200 K CB -0.170 31.954 32.500 -0.628 0.000 0.712 200 K HN 0.380 nan 8.250 nan 0.000 0.441 201 Q N 0.468 120.134 119.800 -0.224 0.000 2.170 201 Q HA -0.049 4.298 4.340 0.011 0.000 0.203 201 Q C 1.027 176.968 176.000 -0.098 0.000 0.976 201 Q CA 1.286 56.993 55.803 -0.159 0.000 0.858 201 Q CB 0.107 28.727 28.738 -0.197 0.000 0.907 201 Q HN 0.315 nan 8.270 nan 0.000 0.433 202 N N 0.269 118.922 118.700 -0.078 0.000 2.270 202 N HA 0.046 4.793 4.740 0.011 0.000 0.198 202 N C -0.648 174.841 175.510 -0.035 0.000 1.117 202 N CA 0.076 53.102 53.050 -0.039 0.000 0.845 202 N CB 0.395 38.878 38.487 -0.006 0.000 0.980 202 N HN 0.251 nan 8.380 nan 0.000 0.486 203 N N 0.846 119.518 118.700 -0.046 0.000 2.721 203 N HA -0.185 4.562 4.740 0.011 0.000 0.249 203 N C -0.646 174.849 175.510 -0.026 0.000 1.072 203 N CA 0.600 53.628 53.050 -0.037 0.000 0.710 203 N CB -1.503 36.962 38.487 -0.037 0.000 0.993 203 N HN 0.372 nan 8.380 nan 0.000 0.547 204 L N 0.347 121.568 121.223 -0.005 0.000 2.350 204 L HA 0.558 4.904 4.340 0.011 0.000 0.275 204 L C 1.180 178.063 176.870 0.022 0.000 1.099 204 L CA -0.586 54.262 54.840 0.012 0.000 0.808 204 L CB 1.048 43.129 42.059 0.037 0.000 1.149 204 L HN 0.138 nan 8.230 nan 0.000 0.442 205 A N 2.756 125.552 122.820 -0.040 0.000 2.351 205 A HA 0.551 4.878 4.320 0.011 0.000 0.257 205 A C -0.909 176.660 177.584 -0.025 0.000 1.087 205 A CA -0.061 51.889 52.037 -0.144 0.000 0.798 205 A CB 0.251 19.155 19.000 -0.159 0.000 1.033 205 A HN 0.635 nan 8.150 nan 0.000 0.488 206 Y N -1.053 119.257 120.300 0.016 0.000 2.644 206 Y HA 0.757 5.314 4.550 0.011 0.000 0.338 206 Y C 0.207 176.159 175.900 0.086 0.000 1.119 206 Y CA -0.634 57.507 58.100 0.068 0.000 1.060 206 Y CB 0.673 39.196 38.460 0.106 0.000 1.294 206 Y HN 0.756 nan 8.280 nan 0.000 0.472 207 T N -1.282 113.493 114.554 0.370 0.000 2.936 207 T HA 0.581 4.938 4.350 0.011 0.000 0.282 207 T C -0.564 174.392 174.700 0.427 0.000 1.003 207 T CA -0.994 61.284 62.100 0.297 0.000 1.005 207 T CB 1.478 70.507 68.868 0.268 0.000 1.097 207 T HN 0.706 nan 8.240 nan 0.000 0.532 208 K N 0.217 120.811 120.400 0.324 0.000 2.148 208 K HA 0.715 5.041 4.320 0.011 0.000 0.239 208 K C -0.672 176.118 176.600 0.316 0.000 1.018 208 K CA -0.856 55.657 56.287 0.377 0.000 0.923 208 K CB 0.859 33.500 32.500 0.236 0.000 1.117 208 K HN 0.480 nan 8.250 nan 0.000 0.477 209 L N 1.368 122.727 121.223 0.227 0.000 2.424 209 L HA 0.445 4.791 4.340 0.011 0.000 0.258 209 L C -0.880 175.971 176.870 -0.032 0.000 0.995 209 L CA -1.131 53.700 54.840 -0.015 0.000 0.821 209 L CB 1.900 43.715 42.059 -0.406 0.000 1.383 209 L HN 0.452 nan 8.230 nan 0.000 0.410 210 I N 1.098 121.654 120.570 -0.024 0.000 2.371 210 I HA 0.110 4.287 4.170 0.011 0.000 0.290 210 I C 0.793 176.880 176.117 -0.050 0.000 1.028 210 I CA 0.421 61.716 61.300 -0.009 0.000 1.345 210 I CB 1.577 39.587 38.000 0.017 0.000 1.407 210 I HN 0.658 nan 8.210 nan 0.000 0.501 211 S N 5.067 120.743 115.700 -0.039 0.000 2.606 211 S HA 0.297 4.773 4.470 0.011 0.000 0.257 211 S C 1.431 176.020 174.600 -0.017 0.000 1.327 211 S CA -0.122 58.050 58.200 -0.047 0.000 0.984 211 S CB 0.942 64.135 63.200 -0.012 0.000 0.941 211 S HN 0.716 nan 8.310 nan 0.000 0.576 212 A N 0.452 123.265 122.820 -0.011 0.000 1.972 212 A HA -0.072 4.255 4.320 0.011 0.000 0.219 212 A C 1.608 179.190 177.584 -0.004 0.000 1.169 212 A CA 1.652 53.688 52.037 -0.001 0.000 0.635 212 A CB -0.962 18.038 19.000 0.001 0.000 0.810 212 A HN 0.838 nan 8.150 nan 0.000 0.446 213 D N -1.453 118.947 120.400 -0.000 0.000 2.363 213 D HA 0.236 4.883 4.640 0.011 0.000 0.220 213 D C 1.333 177.635 176.300 0.003 0.000 0.994 213 D CA 1.197 55.199 54.000 0.002 0.000 0.890 213 D CB 0.067 40.871 40.800 0.007 0.000 0.906 213 D HN 0.625 nan 8.370 nan 0.000 0.530 214 G N 0.348 109.150 108.800 0.003 0.000 2.134 214 G HA2 -0.208 3.759 3.960 0.011 0.000 0.209 214 G HA3 -0.208 3.759 3.960 0.011 0.000 0.209 214 G C 0.226 175.134 174.900 0.013 0.000 0.993 214 G CA -0.339 44.764 45.100 0.007 0.000 0.669 214 G HN 0.104 nan 8.290 nan 0.000 0.519 215 K N 0.815 121.224 120.400 0.016 0.000 2.203 215 K HA 0.535 4.862 4.320 0.011 0.000 0.251 215 K C -2.589 174.031 176.600 0.033 0.000 0.944 215 K CA -1.982 54.320 56.287 0.024 0.000 0.829 215 K CB 2.744 35.259 32.500 0.025 0.000 1.125 215 K HN 0.091 nan 8.250 nan 0.000 0.430 216 P HA 0.106 nan 4.420 nan 0.000 0.276 216 P C -0.467 176.886 177.300 0.088 0.000 1.230 216 P CA -0.365 62.775 63.100 0.066 0.000 0.776 216 P CB 0.831 32.571 31.700 0.067 0.000 0.888 217 V N -0.291 119.706 119.914 0.139 0.000 2.925 217 V HA 0.597 4.723 4.120 0.011 0.000 0.311 217 V C -0.188 176.097 176.094 0.319 0.000 1.104 217 V CA -0.852 61.563 62.300 0.192 0.000 0.954 217 V CB 1.842 33.788 31.823 0.205 0.000 1.022 217 V HN 0.405 nan 8.190 nan 0.000 0.427 218 S N 3.949 119.762 115.700 0.187 0.000 2.585 218 S HA 0.640 5.117 4.470 0.011 0.000 0.277 218 S C -2.569 171.914 174.600 -0.195 0.000 1.241 218 S CA -0.892 57.362 58.200 0.089 0.000 1.041 218 S CB 1.397 64.602 63.200 0.007 0.000 0.987 218 S HN 0.885 nan 8.310 nan 0.000 0.512 219 P HA 0.268 nan 4.420 nan 0.000 0.292 219 P C -0.802 175.691 177.300 -1.345 0.000 1.326 219 P CA -0.278 61.979 63.100 -1.404 0.000 0.787 219 P CB 0.658 31.251 31.700 -1.845 0.000 0.903 220 T N -1.131 112.550 114.554 -1.454 0.000 2.864 220 T HA 0.210 4.566 4.350 0.011 0.000 0.299 220 T C 0.964 174.761 174.700 -1.505 0.000 1.166 220 T CA -0.655 60.742 62.100 -1.171 0.000 1.007 220 T CB 1.835 70.355 68.868 -0.581 0.000 1.219 220 T HN 0.269 nan 8.240 nan 0.000 0.506 221 E N 0.840 120.514 120.200 -0.876 0.000 2.097 221 E HA -0.243 4.113 4.350 0.011 0.000 0.196 221 E C 1.324 177.703 176.600 -0.367 0.000 1.000 221 E CA 2.043 58.139 56.400 -0.507 0.000 0.804 221 E CB -0.143 29.458 29.700 -0.165 0.000 0.740 221 E HN 0.786 nan 8.360 nan 0.000 0.454 222 E N 0.473 120.484 120.200 -0.315 0.000 2.077 222 E HA -0.128 4.228 4.350 0.011 0.000 0.193 222 E C 1.887 178.392 176.600 -0.157 0.000 0.989 222 E CA 1.340 57.638 56.400 -0.170 0.000 0.800 222 E CB -0.153 29.466 29.700 -0.135 0.000 0.746 222 E HN 0.264 nan 8.360 nan 0.000 0.452 223 N N -0.298 118.224 118.700 -0.296 0.000 2.396 223 N HA -0.081 4.665 4.740 0.011 0.000 0.180 223 N C 1.140 176.672 175.510 0.037 0.000 1.028 223 N CA 0.690 53.651 53.050 -0.148 0.000 0.893 223 N CB -0.078 38.308 38.487 -0.168 0.000 0.967 223 N HN 0.124 nan 8.380 nan 0.000 0.440 224 F N 1.130 121.074 119.950 -0.009 0.000 2.128 224 F HA 0.165 4.699 4.527 0.011 0.000 0.295 224 F C 2.393 178.250 175.800 0.095 0.000 1.100 224 F CA 0.099 58.136 58.000 0.060 0.000 1.260 224 F CB -1.246 37.743 39.000 -0.018 0.000 1.009 224 F HN -0.033 nan 8.300 nan 0.000 0.476 225 A N 0.546 123.503 122.820 0.228 0.000 1.940 225 A HA -0.218 4.108 4.320 0.011 0.000 0.219 225 A C 2.141 179.818 177.584 0.156 0.000 1.176 225 A CA 1.965 54.108 52.037 0.177 0.000 0.631 225 A CB -0.871 18.191 19.000 0.103 0.000 0.814 225 A HN 0.339 nan 8.150 nan 0.000 0.446 226 N N 0.423 119.195 118.700 0.120 0.000 2.166 226 N HA -0.095 4.652 4.740 0.011 0.000 0.186 226 N C 1.765 177.349 175.510 0.123 0.000 1.019 226 N CA 1.468 54.580 53.050 0.102 0.000 0.856 226 N CB -0.561 37.969 38.487 0.072 0.000 0.993 226 N HN 0.482 nan 8.380 nan 0.000 0.426 227 A N 0.283 123.202 122.820 0.166 0.000 2.067 227 A HA 0.132 4.459 4.320 0.011 0.000 0.219 227 A C 1.973 179.637 177.584 0.133 0.000 1.158 227 A CA 1.547 53.674 52.037 0.150 0.000 0.661 227 A CB -0.291 18.829 19.000 0.200 0.000 0.801 227 A HN 0.292 nan 8.150 nan 0.000 0.452 228 A N -0.960 121.965 122.820 0.176 0.000 2.308 228 A HA 0.226 4.553 4.320 0.011 0.000 0.217 228 A C 1.704 179.398 177.584 0.183 0.000 1.216 228 A CA 0.306 52.461 52.037 0.197 0.000 0.864 228 A CB -0.140 19.070 19.000 0.350 0.000 0.902 228 A HN 0.419 nan 8.150 nan 0.000 0.499 229 K N -0.176 120.307 120.400 0.139 0.000 2.209 229 K HA -0.111 4.215 4.320 0.011 0.000 0.204 229 K C 1.510 178.159 176.600 0.082 0.000 1.048 229 K CA 1.259 57.618 56.287 0.121 0.000 0.940 229 K CB -0.086 32.468 32.500 0.090 0.000 0.729 229 K HN 0.439 nan 8.250 nan 0.000 0.451 230 G N 0.387 109.209 108.800 0.037 0.000 3.284 230 G HA2 0.248 4.215 3.960 0.011 0.000 0.236 230 G HA3 0.248 4.215 3.960 0.011 0.000 0.236 230 G C -0.015 174.844 174.900 -0.070 0.000 1.158 230 G CA -0.184 44.914 45.100 -0.003 0.000 0.774 230 G HN 0.204 nan 8.290 nan 0.000 0.545 231 A N 0.458 123.193 122.820 -0.143 0.000 2.366 231 A HA 0.471 4.798 4.320 0.011 0.000 0.272 231 A C -0.503 176.844 177.584 -0.395 0.000 1.135 231 A CA -0.366 51.441 52.037 -0.382 0.000 0.804 231 A CB 0.617 19.171 19.000 -0.743 0.000 1.064 231 A HN 0.075 nan 8.150 nan 0.000 0.499 232 D N 2.626 122.848 120.400 -0.297 0.000 2.494 232 D HA 0.215 4.861 4.640 0.011 0.000 0.217 232 D C 0.462 176.691 176.300 -0.118 0.000 1.153 232 D CA -0.385 53.534 54.000 -0.135 0.000 0.954 232 D CB -0.061 40.695 40.800 -0.072 0.000 1.034 232 D HN 0.592 nan 8.370 nan 0.000 0.518 233 W N 1.690 123.033 121.300 0.072 0.000 2.374 233 W HA -0.193 4.472 4.660 0.009 0.000 0.288 233 W C 2.616 179.170 176.519 0.059 0.000 1.218 233 W CA 0.931 58.345 57.345 0.115 0.000 1.245 233 W CB -0.411 29.142 29.460 0.154 0.000 1.126 233 W HN 0.418 nan 8.180 nan 0.000 0.545 234 S N 0.426 116.257 115.700 0.219 0.000 2.419 234 S HA -0.213 4.264 4.470 0.011 0.000 0.235 234 S C 1.561 176.171 174.600 0.017 0.000 1.019 234 S CA 1.431 59.692 58.200 0.102 0.000 0.982 234 S CB -0.392 62.852 63.200 0.073 0.000 0.789 234 S HN 0.372 nan 8.310 nan 0.000 0.490 235 K N 0.155 120.556 120.400 0.001 0.000 2.098 235 K HA 0.162 4.489 4.320 0.011 0.000 0.203 235 K C 0.705 177.255 176.600 -0.084 0.000 1.051 235 K CA 1.096 57.358 56.287 -0.042 0.000 0.957 235 K CB 0.076 32.551 32.500 -0.042 0.000 0.738 235 K HN 0.408 nan 8.250 nan 0.000 0.447 236 T N -1.668 112.843 114.554 -0.073 0.000 2.893 236 T HA 0.244 4.601 4.350 0.011 0.000 0.337 236 T C -0.876 173.867 174.700 0.071 0.000 1.587 236 T CA -0.735 61.296 62.100 -0.114 0.000 1.066 236 T CB 0.515 69.341 68.868 -0.070 0.000 1.414 236 T HN -0.089 nan 8.240 nan 0.000 0.488 237 F N 1.895 121.978 119.950 0.222 0.000 2.615 237 F HA 0.390 4.924 4.527 0.012 0.000 0.297 237 F C 2.055 178.122 175.800 0.445 0.000 1.124 237 F CA 0.213 58.477 58.000 0.439 0.000 1.451 237 F CB -0.378 38.869 39.000 0.411 0.000 1.103 237 F HN 0.666 nan 8.300 nan 0.000 0.569 238 A N 1.284 124.295 122.820 0.319 0.000 3.037 238 A HA 0.208 4.534 4.320 0.011 0.000 0.272 238 A C 0.348 178.019 177.584 0.145 0.000 1.723 238 A CA -0.285 51.859 52.037 0.179 0.000 1.413 238 A CB -0.801 18.171 19.000 -0.047 0.000 1.112 238 A HN 0.030 nan 8.150 nan 0.000 0.606 239 Q N 0.956 120.865 119.800 0.181 0.000 2.256 239 Q HA 0.187 4.533 4.340 0.011 0.000 0.254 239 Q C -0.913 175.119 176.000 0.054 0.000 0.916 239 Q CA -0.276 55.508 55.803 -0.032 0.000 0.932 239 Q CB 1.856 30.355 28.738 -0.398 0.000 1.207 239 Q HN 0.659 nan 8.270 nan 0.000 0.426 240 D N 2.670 123.077 120.400 0.012 0.000 2.280 240 D HA 0.179 4.825 4.640 0.011 0.000 0.243 240 D C -0.166 176.143 176.300 0.015 0.000 1.129 240 D CA -0.199 53.827 54.000 0.043 0.000 0.848 240 D CB 0.550 41.363 40.800 0.021 0.000 1.107 240 D HN 0.437 nan 8.370 nan 0.000 0.471 241 L N 3.278 124.531 121.223 0.051 0.000 3.066 241 L HA 0.187 4.533 4.340 0.011 0.000 0.265 241 L C 0.670 177.571 176.870 0.052 0.000 1.232 241 L CA -0.325 54.547 54.840 0.054 0.000 1.031 241 L CB 0.197 42.318 42.059 0.103 0.000 1.379 241 L HN 0.412 nan 8.230 nan 0.000 0.563 242 T N -3.880 110.696 114.554 0.037 0.000 2.907 242 T HA 0.264 4.620 4.350 0.011 0.000 0.284 242 T C 0.723 175.457 174.700 0.057 0.000 1.004 242 T CA -0.466 61.658 62.100 0.040 0.000 1.063 242 T CB 1.455 70.366 68.868 0.071 0.000 0.992 242 T HN 0.160 nan 8.240 nan 0.000 0.483 243 N N 1.698 120.448 118.700 0.084 0.000 2.714 243 N HA -0.164 4.583 4.740 0.011 0.000 0.252 243 N C -0.490 175.034 175.510 0.023 0.000 1.014 243 N CA 0.558 53.660 53.050 0.087 0.000 0.735 243 N CB -0.701 37.858 38.487 0.120 0.000 0.924 243 N HN 0.668 nan 8.380 nan 0.000 0.540 244 Q N 0.294 120.100 119.800 0.011 0.000 2.259 244 Q HA 0.260 4.607 4.340 0.011 0.000 0.246 244 Q C 0.469 176.474 176.000 0.009 0.000 0.920 244 Q CA -0.116 55.692 55.803 0.010 0.000 0.895 244 Q CB 0.848 29.598 28.738 0.020 0.000 1.220 244 Q HN 0.285 nan 8.270 nan 0.000 0.439 245 K N 0.124 120.528 120.400 0.006 0.000 2.219 245 K HA 0.568 4.894 4.320 0.011 0.000 0.258 245 K C 0.170 176.780 176.600 0.016 0.000 1.008 245 K CA 0.200 56.491 56.287 0.007 0.000 0.928 245 K CB 0.587 33.087 32.500 0.001 0.000 0.983 245 K HN 0.839 nan 8.250 nan 0.000 0.484 246 G N 1.020 109.830 108.800 0.017 0.000 2.375 246 G HA2 -0.080 3.887 3.960 0.011 0.000 0.663 246 G HA3 -0.080 3.887 3.960 0.011 0.000 0.663 246 G C -1.554 173.362 174.900 0.027 0.000 1.391 246 G CA -1.040 44.075 45.100 0.024 0.000 0.949 246 G HN 0.475 nan 8.290 nan 0.000 0.646 247 E N 0.818 121.034 120.200 0.027 0.000 2.376 247 E HA 0.436 4.793 4.350 0.011 0.000 0.266 247 E C 0.620 177.241 176.600 0.035 0.000 1.009 247 E CA 0.824 57.240 56.400 0.027 0.000 0.902 247 E CB 0.355 30.068 29.700 0.021 0.000 0.972 247 E HN 0.540 nan 8.360 nan 0.000 0.439 248 D N 1.767 122.191 120.400 0.040 0.000 2.751 248 D HA -0.228 4.419 4.640 0.011 0.000 0.233 248 D C -1.046 175.302 176.300 0.080 0.000 1.149 248 D CA 1.175 55.206 54.000 0.052 0.000 0.682 248 D CB -1.270 39.546 40.800 0.027 0.000 1.068 248 D HN 0.423 nan 8.370 nan 0.000 0.429 249 A N 0.611 123.481 122.820 0.083 0.000 2.316 249 A HA 0.247 4.573 4.320 0.011 0.000 0.311 249 A C 0.361 178.035 177.584 0.150 0.000 1.339 249 A CA -0.558 51.545 52.037 0.111 0.000 0.960 249 A CB 0.233 19.273 19.000 0.068 0.000 1.152 249 A HN 0.380 nan 8.150 nan 0.000 0.547 250 W N 6.752 128.079 121.300 0.044 0.000 2.417 250 W HA 0.073 4.739 4.660 0.010 0.000 0.332 250 W C -1.816 174.717 176.519 0.023 0.000 1.413 250 W CA -1.401 55.981 57.345 0.062 0.000 1.299 250 W CB 0.944 30.537 29.460 0.221 0.000 1.304 250 W HN 0.620 nan 8.180 nan 0.000 0.565 251 P HA -0.125 nan 4.420 nan 0.000 0.223 251 P C 0.416 177.287 177.300 -0.715 0.000 1.151 251 P CA 1.420 64.127 63.100 -0.654 0.000 0.787 251 P CB 0.306 31.610 31.700 -0.660 0.000 0.788 252 I N 0.036 120.068 120.570 -0.897 0.000 2.692 252 I HA 0.233 4.409 4.170 0.011 0.000 0.285 252 I C -0.060 176.125 176.117 0.114 0.000 1.191 252 I CA -0.249 60.829 61.300 -0.370 0.000 1.128 252 I CB 0.584 38.401 38.000 -0.306 0.000 1.585 252 I HN -0.271 nan 8.210 nan 0.000 0.558 253 T N 1.847 116.478 114.554 0.128 0.000 2.940 253 T HA 0.638 4.995 4.350 0.011 0.000 0.288 253 T C -0.339 174.457 174.700 0.162 0.000 1.033 253 T CA -0.641 61.580 62.100 0.201 0.000 1.033 253 T CB 2.277 71.305 68.868 0.267 0.000 1.079 253 T HN 0.421 nan 8.240 nan 0.000 0.496 254 S N 0.038 115.849 115.700 0.185 0.000 2.565 254 S HA 0.534 5.010 4.470 0.011 0.000 0.274 254 S C -0.510 174.154 174.600 0.107 0.000 1.144 254 S CA -0.649 57.627 58.200 0.126 0.000 0.849 254 S CB 1.765 64.978 63.200 0.021 0.000 1.103 254 S HN 0.771 nan 8.310 nan 0.000 0.455 255 T N 1.031 115.606 114.554 0.036 0.000 2.891 255 T HA 0.787 5.143 4.350 0.011 0.000 0.294 255 T C -0.286 174.185 174.700 -0.381 0.000 1.065 255 T CA 0.147 62.203 62.100 -0.072 0.000 0.936 255 T CB 1.403 70.258 68.868 -0.021 0.000 1.415 255 T HN 0.817 nan 8.240 nan 0.000 0.572 256 T N 0.150 114.351 114.554 -0.589 0.000 2.885 256 T HA 0.632 4.989 4.350 0.011 0.000 0.322 256 T C -2.002 172.236 174.700 -0.771 0.000 1.387 256 T CA -0.608 61.142 62.100 -0.583 0.000 1.041 256 T CB 0.516 69.215 68.868 -0.281 0.000 1.287 256 T HN 0.390 nan 8.240 nan 0.000 0.491 257 F N 2.694 122.598 119.950 -0.078 0.000 2.579 257 F HA 0.758 5.292 4.527 0.011 0.000 0.324 257 F C 0.016 175.657 175.800 -0.266 0.000 1.058 257 F CA -1.187 56.699 58.000 -0.190 0.000 0.944 257 F CB 1.403 40.314 39.000 -0.148 0.000 1.245 257 F HN 0.279 nan 8.300 nan 0.000 0.477 258 I N 2.936 123.242 120.570 -0.441 0.000 2.530 258 I HA 0.447 4.624 4.170 0.011 0.000 0.297 258 I C -0.713 175.211 176.117 -0.321 0.000 1.011 258 I CA -0.745 60.225 61.300 -0.549 0.000 1.107 258 I CB 1.754 38.895 38.000 -1.431 0.000 1.285 258 I HN 0.420 nan 8.210 nan 0.000 0.436 259 L N 6.805 128.011 121.223 -0.029 0.000 2.341 259 L HA 0.651 4.997 4.340 0.011 0.000 0.278 259 L C -0.315 176.651 176.870 0.161 0.000 1.005 259 L CA -0.544 54.330 54.840 0.056 0.000 0.818 259 L CB 1.991 44.065 42.059 0.025 0.000 1.259 259 L HN 0.499 nan 8.230 nan 0.000 0.418 260 I N -2.581 118.121 120.570 0.221 0.000 3.074 260 I HA 0.507 4.683 4.170 0.011 0.000 0.310 260 I C -0.648 175.562 176.117 0.155 0.000 1.153 260 I CA -0.958 60.488 61.300 0.244 0.000 0.993 260 I CB 2.148 40.356 38.000 0.348 0.000 1.237 260 I HN 0.438 nan 8.210 nan 0.000 0.443 261 H N 2.579 121.767 119.070 0.196 0.000 2.652 261 H HA 0.260 4.822 4.556 0.009 0.000 0.349 261 H C 0.083 175.500 175.328 0.149 0.000 1.099 261 H CA -0.024 56.118 56.048 0.157 0.000 1.417 261 H CB 2.150 31.980 29.762 0.113 0.000 1.457 261 H HN 0.611 nan 8.280 nan 0.000 0.568 262 K N 0.830 121.381 120.400 0.252 0.000 2.103 262 K HA -0.086 4.240 4.320 0.011 0.000 0.204 262 K C 0.313 176.990 176.600 0.129 0.000 1.052 262 K CA 0.804 57.193 56.287 0.171 0.000 0.945 262 K CB 0.268 32.862 32.500 0.156 0.000 0.722 262 K HN 0.436 nan 8.250 nan 0.000 0.443 263 D N 1.688 122.173 120.400 0.141 0.000 2.443 263 D HA 0.024 4.670 4.640 0.011 0.000 0.221 263 D C -0.781 175.566 176.300 0.078 0.000 1.097 263 D CA -0.132 53.921 54.000 0.089 0.000 0.865 263 D CB 0.625 41.467 40.800 0.071 0.000 1.034 263 D HN -0.108 nan 8.370 nan 0.000 0.511 264 Q N 3.100 122.939 119.800 0.066 0.000 2.337 264 Q HA 0.095 4.442 4.340 0.011 0.000 0.255 264 Q C 0.857 176.870 176.000 0.021 0.000 0.997 264 Q CA -0.285 55.549 55.803 0.053 0.000 0.925 264 Q CB 1.525 30.297 28.738 0.057 0.000 1.212 264 Q HN 0.455 nan 8.270 nan 0.000 0.436 265 K N 1.270 121.668 120.400 -0.004 0.000 2.228 265 K HA -0.037 4.290 4.320 0.011 0.000 0.202 265 K C 0.335 176.935 176.600 0.000 0.000 1.051 265 K CA 1.209 57.490 56.287 -0.010 0.000 0.960 265 K CB 0.302 32.783 32.500 -0.032 0.000 0.743 265 K HN 0.103 nan 8.250 nan 0.000 0.458 266 K N 1.334 121.739 120.400 0.009 0.000 2.459 266 K HA 0.216 4.542 4.320 0.011 0.000 0.218 266 K C -2.298 174.318 176.600 0.026 0.000 1.067 266 K CA -2.051 54.245 56.287 0.016 0.000 1.045 266 K CB 1.265 33.777 32.500 0.019 0.000 1.623 266 K HN -0.074 nan 8.250 nan 0.000 0.509 267 P HA -0.296 nan 4.420 nan 0.000 0.217 267 P C 1.233 178.547 177.300 0.024 0.000 1.151 267 P CA 1.264 64.378 63.100 0.023 0.000 0.849 267 P CB 0.254 31.965 31.700 0.017 0.000 0.787 268 E N 0.076 120.288 120.200 0.021 0.000 2.110 268 E HA -0.234 4.123 4.350 0.011 0.000 0.193 268 E C 1.706 178.324 176.600 0.030 0.000 0.988 268 E CA 1.329 57.741 56.400 0.020 0.000 0.804 268 E CB -1.084 28.625 29.700 0.015 0.000 0.745 268 E HN 0.265 nan 8.360 nan 0.000 0.458 269 Q N 0.647 120.470 119.800 0.038 0.000 2.079 269 Q HA -0.012 4.334 4.340 0.011 0.000 0.200 269 Q C 2.393 178.436 176.000 0.072 0.000 0.974 269 Q CA 1.605 57.442 55.803 0.058 0.000 0.840 269 Q CB -0.806 27.972 28.738 0.066 0.000 0.898 269 Q HN 0.534 nan 8.270 nan 0.000 0.430 270 G N 0.386 109.224 108.800 0.062 0.000 2.418 270 G HA2 -0.246 3.720 3.960 0.011 0.000 0.217 270 G HA3 -0.246 3.720 3.960 0.011 0.000 0.217 270 G C 1.481 176.384 174.900 0.006 0.000 1.158 270 G CA 1.462 46.592 45.100 0.052 0.000 0.771 270 G HN 0.332 nan 8.290 nan 0.000 0.545 271 T N 0.964 115.524 114.554 0.010 0.000 2.746 271 T HA -0.061 4.295 4.350 0.011 0.000 0.267 271 T C 2.220 176.927 174.700 0.011 0.000 1.039 271 T CA 1.361 63.464 62.100 0.005 0.000 1.142 271 T CB -0.103 68.777 68.868 0.020 0.000 0.866 271 T HN 0.217 nan 8.240 nan 0.000 0.444 272 E N 0.707 120.927 120.200 0.033 0.000 2.152 272 E HA -0.023 4.334 4.350 0.011 0.000 0.192 272 E C 2.453 179.087 176.600 0.056 0.000 0.983 272 E CA 0.478 56.911 56.400 0.056 0.000 0.818 272 E CB -0.407 29.328 29.700 0.058 0.000 0.758 272 E HN 0.331 nan 8.360 nan 0.000 0.467 273 V N 1.580 121.529 119.914 0.058 0.000 2.358 273 V HA -0.219 3.907 4.120 0.011 0.000 0.246 273 V C 2.483 178.583 176.094 0.009 0.000 1.047 273 V CA 1.260 63.619 62.300 0.097 0.000 1.035 273 V CB -0.484 31.459 31.823 0.200 0.000 0.658 273 V HN 0.212 nan 8.190 nan 0.000 0.452 274 L N -0.582 120.524 121.223 -0.194 0.000 2.093 274 L HA -0.172 4.174 4.340 0.011 0.000 0.208 274 L C 2.583 179.265 176.870 -0.313 0.000 1.085 274 L CA 1.591 56.076 54.840 -0.593 0.000 0.755 274 L CB -0.660 40.886 42.059 -0.854 0.000 0.904 274 L HN 0.296 nan 8.230 nan 0.000 0.435 275 K N -0.398 119.960 120.400 -0.071 0.000 2.057 275 K HA -0.212 4.115 4.320 0.011 0.000 0.207 275 K C 2.078 178.687 176.600 0.015 0.000 1.049 275 K CA 1.516 57.843 56.287 0.067 0.000 0.931 275 K CB -0.262 32.322 32.500 0.140 0.000 0.714 275 K HN 0.100 nan 8.250 nan 0.000 0.440 276 F N 0.924 120.676 119.950 -0.330 0.000 2.102 276 F HA -0.164 4.369 4.527 0.010 0.000 0.298 276 F C 1.699 177.084 175.800 -0.692 0.000 1.105 276 F CA 1.368 58.870 58.000 -0.830 0.000 1.239 276 F CB -0.390 38.040 39.000 -0.950 0.000 0.991 276 F HN -0.131 nan 8.300 nan 0.000 0.474 277 F N 0.623 120.243 119.950 -0.549 0.000 2.234 277 F HA -0.102 4.432 4.527 0.011 0.000 0.299 277 F C 2.388 177.904 175.800 -0.473 0.000 1.087 277 F CA 1.583 59.192 58.000 -0.652 0.000 1.340 277 F CB -0.976 37.880 39.000 -0.239 0.000 1.031 277 F HN 0.026 nan 8.300 nan 0.000 0.500 278 D N -0.874 119.562 120.400 0.060 0.000 2.117 278 D HA -0.250 4.397 4.640 0.011 0.000 0.198 278 D C 2.062 178.397 176.300 0.058 0.000 0.982 278 D CA 1.074 55.234 54.000 0.266 0.000 0.828 278 D CB -0.426 40.602 40.800 0.381 0.000 0.967 278 D HN 0.383 nan 8.370 nan 0.000 0.464 279 W N 1.368 122.522 121.300 -0.243 0.000 2.363 279 W HA -0.136 4.530 4.660 0.010 0.000 0.296 279 W C 2.140 178.369 176.519 -0.483 0.000 1.212 279 W CA 2.347 59.537 57.345 -0.258 0.000 1.260 279 W CB -0.316 29.038 29.460 -0.176 0.000 1.131 279 W HN 0.001 nan 8.180 nan 0.000 0.530 280 A N -0.521 121.866 122.820 -0.723 0.000 1.902 280 A HA -0.199 4.128 4.320 0.011 0.000 0.217 280 A C 1.747 178.727 177.584 -1.006 0.000 1.181 280 A CA 1.656 52.837 52.037 -1.426 0.000 0.623 280 A CB -1.396 16.326 19.000 -2.130 0.000 0.818 280 A HN 0.478 nan 8.150 nan 0.000 0.443 281 Y N 0.297 120.269 120.300 -0.547 0.000 2.242 281 Y HA -0.103 4.453 4.550 0.010 0.000 0.291 281 Y C 2.355 178.066 175.900 -0.316 0.000 1.137 281 Y CA 1.425 59.320 58.100 -0.341 0.000 1.181 281 Y CB -0.381 37.951 38.460 -0.213 0.000 0.989 281 Y HN 0.294 nan 8.280 nan 0.000 0.527 282 K N -0.929 119.373 120.400 -0.165 0.000 2.062 282 K HA -0.074 4.252 4.320 0.011 0.000 0.205 282 K C 1.816 178.234 176.600 -0.304 0.000 1.051 282 K CA 1.897 58.072 56.287 -0.187 0.000 0.941 282 K CB -0.210 32.209 32.500 -0.134 0.000 0.719 282 K HN 0.412 nan 8.250 nan 0.000 0.440 283 T N -4.088 110.118 114.554 -0.581 0.000 2.975 283 T HA 0.122 4.479 4.350 0.011 0.000 0.261 283 T C 1.597 175.921 174.700 -0.626 0.000 0.984 283 T CA 0.087 61.819 62.100 -0.614 0.000 0.911 283 T CB 0.853 69.219 68.868 -0.836 0.000 1.127 283 T HN 0.131 nan 8.240 nan 0.000 0.514 284 G N 0.605 108.946 108.800 -0.765 0.000 3.088 284 G HA2 0.455 4.422 3.960 0.011 0.000 0.212 284 G HA3 0.455 4.422 3.960 0.011 0.000 0.212 284 G C 1.448 176.394 174.900 0.077 0.000 1.173 284 G CA 0.388 45.209 45.100 -0.466 0.000 0.779 284 G HN 0.617 nan 8.290 nan 0.000 0.540 285 A N 1.315 124.128 122.820 -0.011 0.000 1.908 285 A HA -0.054 4.272 4.320 0.011 0.000 0.218 285 A C 2.183 179.836 177.584 0.116 0.000 1.181 285 A CA 2.211 54.304 52.037 0.095 0.000 0.627 285 A CB -0.268 18.749 19.000 0.028 0.000 0.818 285 A HN 0.360 nan 8.150 nan 0.000 0.445 286 K N 0.021 120.464 120.400 0.071 0.000 2.026 286 K HA -0.183 4.143 4.320 0.011 0.000 0.208 286 K C 2.100 178.763 176.600 0.106 0.000 1.048 286 K CA 2.132 58.460 56.287 0.069 0.000 0.929 286 K CB -0.424 32.100 32.500 0.041 0.000 0.713 286 K HN 0.599 nan 8.250 nan 0.000 0.439 287 Q N -0.428 119.467 119.800 0.159 0.000 2.084 287 Q HA -0.072 4.275 4.340 0.011 0.000 0.202 287 Q C 2.147 178.217 176.000 0.116 0.000 0.978 287 Q CA 1.627 57.529 55.803 0.164 0.000 0.844 287 Q CB -0.267 28.636 28.738 0.274 0.000 0.898 287 Q HN 0.470 nan 8.270 nan 0.000 0.426 288 A N 1.422 124.349 122.820 0.179 0.000 1.877 288 A HA -0.242 4.085 4.320 0.011 0.000 0.216 288 A C 1.646 179.339 177.584 0.181 0.000 1.186 288 A CA 1.852 53.961 52.037 0.119 0.000 0.620 288 A CB -0.769 18.360 19.000 0.215 0.000 0.822 288 A HN 0.443 nan 8.150 nan 0.000 0.443 289 N N -0.154 118.632 118.700 0.144 0.000 2.244 289 N HA -0.129 4.617 4.740 0.011 0.000 0.183 289 N C 0.929 176.483 175.510 0.074 0.000 1.016 289 N CA 0.985 54.097 53.050 0.104 0.000 0.866 289 N CB -0.187 38.343 38.487 0.071 0.000 0.980 289 N HN 0.389 nan 8.380 nan 0.000 0.430 290 D N 0.632 121.074 120.400 0.069 0.000 2.149 290 D HA -0.085 4.561 4.640 0.011 0.000 0.198 290 D C 1.213 177.533 176.300 0.033 0.000 0.990 290 D CA 0.804 54.830 54.000 0.043 0.000 0.839 290 D CB -0.024 40.801 40.800 0.042 0.000 0.948 290 D HN 0.137 nan 8.370 nan 0.000 0.460 291 L N 0.767 122.030 121.223 0.067 0.000 2.611 291 L HA 0.051 4.398 4.340 0.011 0.000 0.229 291 L C 0.003 176.855 176.870 -0.029 0.000 1.137 291 L CA 0.503 55.374 54.840 0.053 0.000 0.901 291 L CB -0.741 41.425 42.059 0.178 0.000 1.098 291 L HN -0.004 nan 8.230 nan 0.000 0.456 292 D N -1.385 119.028 120.400 0.023 0.000 2.907 292 D HA -0.275 4.371 4.640 0.011 0.000 0.226 292 D C -0.304 175.978 176.300 -0.028 0.000 1.141 292 D CA 0.690 54.694 54.000 0.008 0.000 0.779 292 D CB -1.349 39.525 40.800 0.124 0.000 1.095 292 D HN 0.252 nan 8.370 nan 0.000 0.430 293 Y N 0.380 120.722 120.300 0.070 0.000 2.342 293 Y HA 0.546 5.102 4.550 0.011 0.000 0.334 293 Y C 0.898 176.861 175.900 0.106 0.000 1.067 293 Y CA -0.503 57.643 58.100 0.077 0.000 1.128 293 Y CB 1.439 39.885 38.460 -0.022 0.000 1.200 293 Y HN 0.052 nan 8.280 nan 0.000 0.464 294 A N 2.146 125.145 122.820 0.299 0.000 2.316 294 A HA 0.602 4.929 4.320 0.011 0.000 0.284 294 A C -0.102 177.595 177.584 0.188 0.000 1.115 294 A CA -0.583 51.578 52.037 0.207 0.000 0.812 294 A CB 0.280 19.402 19.000 0.204 0.000 1.064 294 A HN 0.709 nan 8.150 nan 0.000 0.489 295 S N 0.476 116.256 115.700 0.133 0.000 2.617 295 S HA 0.444 4.921 4.470 0.011 0.000 0.269 295 S C -0.048 174.570 174.600 0.029 0.000 1.292 295 S CA -0.492 57.770 58.200 0.104 0.000 1.010 295 S CB 0.513 63.760 63.200 0.078 0.000 0.944 295 S HN 0.505 nan 8.310 nan 0.000 0.536 296 L N 2.859 124.058 121.223 -0.040 0.000 2.417 296 L HA 0.375 4.721 4.340 0.011 0.000 0.268 296 L C -2.031 174.708 176.870 -0.218 0.000 1.158 296 L CA -1.769 52.941 54.840 -0.217 0.000 0.819 296 L CB -0.739 41.104 42.059 -0.360 0.000 1.112 296 L HN 0.401 nan 8.230 nan 0.000 0.458 297 P HA 0.076 nan 4.420 nan 0.000 0.269 297 P C 0.055 177.226 177.300 -0.215 0.000 1.215 297 P CA -0.244 62.755 63.100 -0.169 0.000 0.780 297 P CB 0.535 32.162 31.700 -0.122 0.000 0.898 298 D N 0.333 120.642 120.400 -0.152 0.000 2.133 298 D HA -0.177 4.469 4.640 0.011 0.000 0.195 298 D C 1.884 178.077 176.300 -0.180 0.000 0.997 298 D CA 2.037 55.938 54.000 -0.166 0.000 0.840 298 D CB -0.616 40.120 40.800 -0.106 0.000 0.947 298 D HN 0.423 nan 8.370 nan 0.000 0.452 299 S N 0.001 115.624 115.700 -0.129 0.000 2.370 299 S HA -0.171 4.306 4.470 0.011 0.000 0.226 299 S C 2.256 176.776 174.600 -0.133 0.000 1.033 299 S CA 1.398 59.542 58.200 -0.093 0.000 1.011 299 S CB -0.834 62.352 63.200 -0.023 0.000 0.852 299 S HN 0.151 nan 8.310 nan 0.000 0.457 300 V N 2.272 122.047 119.914 -0.232 0.000 2.358 300 V HA -0.113 4.013 4.120 0.011 0.000 0.246 300 V C 2.757 178.604 176.094 -0.412 0.000 1.047 300 V CA 1.510 63.624 62.300 -0.310 0.000 1.035 300 V CB -1.080 30.353 31.823 -0.649 0.000 0.658 300 V HN 0.589 nan 8.190 nan 0.000 0.452 301 V N -0.335 119.260 119.914 -0.533 0.000 2.594 301 V HA -0.188 3.939 4.120 0.011 0.000 0.253 301 V C 2.429 178.196 176.094 -0.545 0.000 1.069 301 V CA 2.072 63.911 62.300 -0.769 0.000 1.082 301 V CB -0.455 30.755 31.823 -1.023 0.000 0.680 301 V HN 0.543 nan 8.190 nan 0.000 0.469 302 E N 0.198 120.203 120.200 -0.325 0.000 2.106 302 E HA -0.203 4.154 4.350 0.011 0.000 0.192 302 E C 2.290 178.791 176.600 -0.165 0.000 0.984 302 E CA 1.681 57.957 56.400 -0.207 0.000 0.806 302 E CB -0.317 29.311 29.700 -0.120 0.000 0.750 302 E HN 0.795 nan 8.360 nan 0.000 0.458 303 Q N 0.229 119.965 119.800 -0.106 0.000 2.084 303 Q HA -0.109 4.237 4.340 0.011 0.000 0.202 303 Q C 2.353 178.358 176.000 0.008 0.000 0.978 303 Q CA 1.325 57.147 55.803 0.033 0.000 0.844 303 Q CB -0.022 28.853 28.738 0.228 0.000 0.898 303 Q HN 0.101 nan 8.270 nan 0.000 0.426 304 V N 0.862 120.643 119.914 -0.222 0.000 2.295 304 V HA -0.298 3.829 4.120 0.011 0.000 0.246 304 V C 2.194 177.745 176.094 -0.905 0.000 1.049 304 V CA 1.915 63.899 62.300 -0.527 0.000 1.024 304 V CB -0.529 30.767 31.823 -0.879 0.000 0.648 304 V HN 0.302 nan 8.190 nan 0.000 0.447 305 R N 0.047 120.064 120.500 -0.805 0.000 2.073 305 R HA -0.143 4.203 4.340 0.011 0.000 0.234 305 R C 2.484 178.714 176.300 -0.117 0.000 1.134 305 R CA 1.546 57.326 56.100 -0.534 0.000 0.952 305 R CB -0.701 29.497 30.300 -0.169 0.000 0.850 305 R HN 0.535 nan 8.270 nan 0.000 0.433 306 A N 1.147 123.921 122.820 -0.077 0.000 1.908 306 A HA -0.182 4.144 4.320 0.011 0.000 0.218 306 A C 2.340 179.934 177.584 0.017 0.000 1.181 306 A CA 1.912 53.957 52.037 0.013 0.000 0.627 306 A CB -0.664 18.341 19.000 0.009 0.000 0.818 306 A HN 0.441 nan 8.150 nan 0.000 0.445 307 A N -1.699 121.106 122.820 -0.024 0.000 1.929 307 A HA -0.067 4.260 4.320 0.011 0.000 0.216 307 A C 1.942 179.424 177.584 -0.170 0.000 1.176 307 A CA 1.255 53.281 52.037 -0.020 0.000 0.628 307 A CB -0.691 18.448 19.000 0.232 0.000 0.816 307 A HN 0.716 nan 8.150 nan 0.000 0.444 308 W N 0.663 121.767 121.300 -0.325 0.000 2.358 308 W HA -0.070 4.595 4.660 0.007 0.000 0.303 308 W C 2.110 178.535 176.519 -0.157 0.000 1.208 308 W CA 1.229 58.327 57.345 -0.411 0.000 1.274 308 W CB -0.775 28.380 29.460 -0.510 0.000 1.138 308 W HN 0.359 nan 8.180 nan 0.000 0.515 309 K N -0.852 119.704 120.400 0.261 0.000 2.097 309 K HA -0.123 4.204 4.320 0.011 0.000 0.206 309 K C 1.833 178.485 176.600 0.087 0.000 1.049 309 K CA 1.951 58.364 56.287 0.210 0.000 0.933 309 K CB -0.442 32.174 32.500 0.194 0.000 0.717 309 K HN 0.027 nan 8.250 nan 0.000 0.442 310 T N 0.717 115.295 114.554 0.041 0.000 2.978 310 T HA 0.028 4.385 4.350 0.011 0.000 0.262 310 T C 1.411 176.104 174.700 -0.011 0.000 1.063 310 T CA 0.730 62.839 62.100 0.016 0.000 1.140 310 T CB 0.037 68.915 68.868 0.018 0.000 0.886 310 T HN 0.225 nan 8.240 nan 0.000 0.470 311 N N 0.445 119.097 118.700 -0.080 0.000 2.414 311 N HA 0.116 4.863 4.740 0.011 0.000 0.177 311 N C -0.070 175.396 175.510 -0.073 0.000 1.062 311 N CA 0.349 53.337 53.050 -0.104 0.000 0.890 311 N CB 0.676 38.998 38.487 -0.274 0.000 1.070 311 N HN 0.270 nan 8.380 nan 0.000 0.454 312 I N 2.392 122.910 120.570 -0.087 0.000 2.304 312 I HA 0.302 4.479 4.170 0.011 0.000 0.291 312 I C 0.110 176.229 176.117 0.003 0.000 1.018 312 I CA 0.017 61.292 61.300 -0.041 0.000 1.260 312 I CB 0.617 38.557 38.000 -0.101 0.000 1.390 312 I HN -0.152 nan 8.210 nan 0.000 0.475 313 K N 3.766 124.180 120.400 0.022 0.000 2.495 313 K HA 0.442 4.768 4.320 0.011 0.000 0.268 313 K C -1.009 175.609 176.600 0.031 0.000 1.008 313 K CA -0.939 55.365 56.287 0.027 0.000 0.882 313 K CB 2.086 34.602 32.500 0.028 0.000 1.443 313 K HN 0.541 nan 8.250 nan 0.000 0.447 314 D N -0.856 119.559 120.400 0.025 0.000 2.466 314 D HA 0.037 4.684 4.640 0.011 0.000 0.262 314 D C 0.873 177.186 176.300 0.022 0.000 1.177 314 D CA -0.542 53.472 54.000 0.023 0.000 1.035 314 D CB 0.603 41.414 40.800 0.018 0.000 1.105 314 D HN 0.411 nan 8.370 nan 0.000 0.551 315 S N -1.093 114.617 115.700 0.018 0.000 2.469 315 S HA -0.130 4.346 4.470 0.011 0.000 0.238 315 S C 1.299 175.908 174.600 0.015 0.000 0.998 315 S CA 0.732 58.942 58.200 0.016 0.000 0.957 315 S CB -0.619 62.587 63.200 0.011 0.000 0.764 315 S HN 0.362 nan 8.310 nan 0.000 0.514 316 S N 0.439 116.147 115.700 0.014 0.000 2.577 316 S HA 0.492 4.968 4.470 0.011 0.000 0.219 316 S C 1.362 175.971 174.600 0.015 0.000 0.962 316 S CA 0.174 58.382 58.200 0.013 0.000 0.921 316 S CB 0.101 63.307 63.200 0.010 0.000 0.789 316 S HN 1.035 nan 8.310 nan 0.000 0.497 317 G N 1.877 110.688 108.800 0.018 0.000 2.148 317 G HA2 -0.271 3.695 3.960 0.011 0.000 0.254 317 G HA3 -0.271 3.695 3.960 0.011 0.000 0.254 317 G C -0.024 174.887 174.900 0.018 0.000 0.981 317 G CA -0.021 45.090 45.100 0.019 0.000 0.670 317 G HN 0.444 nan 8.290 nan 0.000 0.528 318 K N 1.004 121.414 120.400 0.017 0.000 2.234 318 K HA 0.418 4.744 4.320 0.011 0.000 0.282 318 K C -2.337 174.275 176.600 0.019 0.000 1.039 318 K CA -1.922 54.374 56.287 0.015 0.000 0.928 318 K CB 1.091 33.598 32.500 0.012 0.000 1.039 318 K HN 0.017 nan 8.250 nan 0.000 0.470 319 P HA -0.006 nan 4.420 nan 0.000 0.269 319 P C -0.059 177.261 177.300 0.034 0.000 1.209 319 P CA 0.155 63.275 63.100 0.033 0.000 0.776 319 P CB 0.541 32.264 31.700 0.039 0.000 0.876 320 L N 1.124 122.375 121.223 0.046 0.000 2.640 320 L HA 0.241 4.588 4.340 0.011 0.000 0.230 320 L C 0.240 177.169 176.870 0.097 0.000 1.123 320 L CA 0.217 55.083 54.840 0.044 0.000 0.900 320 L CB -0.217 41.853 42.059 0.017 0.000 1.146 320 L HN 0.451 nan 8.230 nan 0.000 0.484 321 Y N 0.000 120.285 120.300 -0.026 0.000 2.660 321 Y HA 0.000 4.555 4.550 0.009 0.000 0.201 321 Y CA 0.000 58.103 58.100 0.005 0.000 1.940 321 Y CB 0.000 38.480 38.460 0.033 0.000 1.050 321 Y HN 0.000 nan 8.280 nan 0.000 0.758