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 3cdd_1_D DATA FIRST_RESID 2 DATA SEQUENCE SEEIVLKAGG KIYQGWTKIG ITRSLEAXSG AFDLEXTYKF XXNDAQYKAF DATA SEQUENCE IEPIKQGQAC TVDIGGERVI TGYVDDWVPS YDESTITISV SGRDKTADLV DATA SEQUENCE DCSIDYPSGQ FNNQTLTQIA DIVCKPFGIK VIVNTDVGEP FQRIQIEQGE DATA SEQUENCE TPHELLARLA KQRGVLLTSD TFGNLVITRA SKTKAGVSLI LGDNVKAARG DATA SEQUENCE RFSWRQRFSK FTIKXXXXXX XXXDSAGLPT VGGIKADVTD SEIGRYRPLI DATA SEQUENCE IVNEEVTTAE GAAKRGQWER QRSIGKSNXA EYTVTGWRIP QTGKLWNINT DATA SEQUENCE LVPVIDEIXG LDEEXLIASI LFSEDDAGRL AVISVVRPDA XD 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.572 174.600 -0.047 0.000 1.055 2 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 2 S CB 0.000 63.187 63.200 -0.023 0.000 0.593 3 E N 0.956 121.117 120.200 -0.065 0.000 2.408 3 E HA 0.366 4.716 4.350 0.000 0.000 0.259 3 E C -0.408 176.132 176.600 -0.100 0.000 1.110 3 E CA -0.018 56.335 56.400 -0.079 0.000 0.929 3 E CB 0.681 30.326 29.700 -0.093 0.000 0.971 3 E HN 0.419 nan 8.360 nan 0.000 0.438 4 E N 1.440 121.590 120.200 -0.083 0.000 2.183 4 E HA 0.310 4.660 4.350 0.000 0.000 0.271 4 E C -1.266 175.288 176.600 -0.076 0.000 0.919 4 E CA -0.517 55.841 56.400 -0.069 0.000 0.781 4 E CB 0.982 30.665 29.700 -0.029 0.000 1.140 4 E HN 0.303 nan 8.360 nan 0.000 0.402 5 I N 4.884 125.413 120.570 -0.069 0.000 2.315 5 I HA 0.336 4.506 4.170 0.000 0.000 0.291 5 I C -0.495 175.695 176.117 0.122 0.000 1.006 5 I CA -0.958 60.322 61.300 -0.033 0.000 1.265 5 I CB 1.100 39.035 38.000 -0.108 0.000 1.387 5 I HN 0.326 nan 8.210 nan 0.000 0.475 6 V N 5.240 125.222 119.914 0.112 0.000 2.735 6 V HA 0.637 4.757 4.120 0.000 0.000 0.310 6 V C -0.945 175.255 176.094 0.176 0.000 1.061 6 V CA -0.970 61.455 62.300 0.207 0.000 0.913 6 V CB 1.980 33.883 31.823 0.133 0.000 1.005 6 V HN 0.607 nan 8.190 nan 0.000 0.428 7 L N 4.052 125.479 121.223 0.340 0.000 2.282 7 L HA 0.616 4.956 4.340 0.000 0.000 0.288 7 L C -0.011 177.029 176.870 0.284 0.000 1.033 7 L CA -0.042 54.914 54.840 0.193 0.000 0.807 7 L CB 1.024 43.169 42.059 0.144 0.000 1.209 7 L HN 0.792 nan 8.230 nan 0.000 0.423 8 K N 5.383 125.860 120.400 0.128 0.000 2.240 8 K HA 0.831 5.151 4.320 0.000 0.000 0.271 8 K C -1.016 175.659 176.600 0.124 0.000 1.018 8 K CA -0.540 55.831 56.287 0.141 0.000 0.874 8 K CB 1.634 34.170 32.500 0.060 0.000 1.098 8 K HN 0.724 nan 8.250 nan 0.000 0.458 9 A N 0.962 123.910 122.820 0.215 0.000 2.594 9 A HA 0.617 4.937 4.320 0.000 0.000 0.296 9 A C 0.213 177.916 177.584 0.197 0.000 1.061 9 A CA -0.163 51.975 52.037 0.170 0.000 0.689 9 A CB 1.343 20.430 19.000 0.145 0.000 1.280 9 A HN 0.743 nan 8.150 nan 0.000 0.406 10 G N 0.268 109.140 108.800 0.119 0.000 2.305 10 G HA2 0.215 4.175 3.960 0.000 0.000 0.287 10 G HA3 0.215 4.175 3.960 0.000 0.000 0.287 10 G C 1.766 176.704 174.900 0.063 0.000 1.036 10 G CA 1.570 46.724 45.100 0.090 0.000 0.887 10 G HN 2.975 nan 8.290 nan 0.000 0.505 11 G N -1.786 107.043 108.800 0.049 0.000 2.153 11 G HA2 -0.240 3.720 3.960 0.000 0.000 0.252 11 G HA3 -0.240 3.720 3.960 0.000 0.000 0.252 11 G C 0.203 175.095 174.900 -0.013 0.000 0.994 11 G CA 1.270 46.380 45.100 0.016 0.000 0.698 11 G HN 1.131 nan 8.290 nan 0.000 0.521 12 K N -0.825 119.568 120.400 -0.011 0.000 2.435 12 K HA 0.728 5.048 4.320 0.000 0.000 0.251 12 K C -0.349 176.194 176.600 -0.095 0.000 0.954 12 K CA -1.045 55.162 56.287 -0.134 0.000 0.820 12 K CB 2.083 34.380 32.500 -0.338 0.000 1.292 12 K HN 0.115 nan 8.250 nan 0.000 0.436 13 I N 2.602 123.077 120.570 -0.159 0.000 2.330 13 I HA 0.254 4.425 4.170 0.000 0.000 0.289 13 I C -1.064 174.976 176.117 -0.128 0.000 1.001 13 I CA -0.749 60.523 61.300 -0.046 0.000 1.193 13 I CB 0.549 38.537 38.000 -0.020 0.000 1.345 13 I HN 0.409 nan 8.210 nan 0.000 0.461 14 Y N 5.735 126.097 120.300 0.104 0.000 2.353 14 Y HA 0.358 4.908 4.550 0.000 0.000 0.340 14 Y C 0.401 176.345 175.900 0.074 0.000 0.972 14 Y CA -0.523 57.621 58.100 0.073 0.000 1.157 14 Y CB 1.033 39.639 38.460 0.242 0.000 1.157 14 Y HN 0.521 nan 8.280 nan 0.000 0.495 15 Q N 1.039 120.843 119.800 0.006 0.000 2.445 15 Q HA 0.781 5.121 4.340 0.000 0.000 0.281 15 Q C 0.311 176.170 176.000 -0.234 0.000 1.101 15 Q CA -0.830 54.957 55.803 -0.027 0.000 0.833 15 Q CB 2.353 31.098 28.738 0.011 0.000 1.416 15 Q HN 0.797 nan 8.270 nan 0.000 0.451 16 G N -0.338 108.374 108.800 -0.147 0.000 2.168 16 G HA2 -0.200 3.760 3.960 0.000 0.000 0.197 16 G HA3 -0.200 3.760 3.960 0.000 0.000 0.197 16 G C -0.761 174.063 174.900 -0.127 0.000 0.997 16 G CA -0.399 44.612 45.100 -0.148 0.000 0.658 16 G HN 0.574 nan 8.290 nan 0.000 0.513 17 W N 1.432 122.787 121.300 0.092 0.000 2.295 17 W HA 0.377 5.037 4.660 0.000 0.000 0.335 17 W C 1.806 178.373 176.519 0.081 0.000 1.351 17 W CA 0.645 58.049 57.345 0.099 0.000 1.273 17 W CB 0.530 30.050 29.460 0.100 0.000 1.214 17 W HN 0.254 nan 8.180 nan 0.000 0.563 18 T N -1.027 113.722 114.554 0.324 0.000 3.044 18 T HA 0.055 4.405 4.350 0.000 0.000 0.255 18 T C 0.449 175.270 174.700 0.201 0.000 1.073 18 T CA 0.226 62.451 62.100 0.209 0.000 1.125 18 T CB 0.271 69.236 68.868 0.162 0.000 0.908 18 T HN 0.339 nan 8.240 nan 0.000 0.480 19 K N 0.552 121.093 120.400 0.236 0.000 2.471 19 K HA 0.657 4.977 4.320 0.000 0.000 0.252 19 K C -1.903 174.799 176.600 0.170 0.000 0.938 19 K CA -0.857 55.536 56.287 0.178 0.000 0.796 19 K CB 1.666 34.250 32.500 0.140 0.000 1.161 19 K HN 0.237 nan 8.250 nan 0.000 0.425 20 I N 1.881 122.551 120.570 0.167 0.000 2.619 20 I HA 0.434 4.604 4.170 0.000 0.000 0.292 20 I C -0.389 175.838 176.117 0.183 0.000 1.100 20 I CA -0.924 60.476 61.300 0.167 0.000 1.043 20 I CB 2.494 40.634 38.000 0.232 0.000 1.239 20 I HN 0.777 nan 8.210 nan 0.000 0.420 21 G N 7.116 115.996 108.800 0.133 0.000 2.704 21 G HA2 0.615 4.575 3.960 0.000 0.000 0.280 21 G HA3 0.615 4.575 3.960 0.000 0.000 0.280 21 G C -1.224 173.726 174.900 0.083 0.000 1.499 21 G CA -0.212 44.945 45.100 0.094 0.000 1.146 21 G HN 0.251 nan 8.290 nan 0.000 0.558 22 I N 1.953 122.561 120.570 0.063 0.000 2.362 22 I HA 0.422 4.592 4.170 0.000 0.000 0.289 22 I C 0.064 176.200 176.117 0.032 0.000 0.994 22 I CA -0.785 60.560 61.300 0.075 0.000 1.158 22 I CB 1.279 39.313 38.000 0.058 0.000 1.315 22 I HN 0.194 nan 8.210 nan 0.000 0.451 23 T N 7.172 121.734 114.554 0.015 0.000 2.767 23 T HA 0.496 4.846 4.350 0.000 0.000 0.284 23 T C 0.240 174.938 174.700 -0.004 0.000 0.973 23 T CA -0.630 61.444 62.100 -0.042 0.000 0.996 23 T CB 1.119 69.949 68.868 -0.062 0.000 0.927 23 T HN 0.374 nan 8.240 nan 0.000 0.456 24 R N 2.032 122.515 120.500 -0.028 0.000 2.437 24 R HA 0.695 5.035 4.340 0.000 0.000 0.310 24 R C -0.704 175.569 176.300 -0.044 0.000 0.955 24 R CA -0.658 55.443 56.100 0.002 0.000 0.851 24 R CB 1.830 32.176 30.300 0.077 0.000 1.161 24 R HN 0.545 nan 8.270 nan 0.000 0.446 25 S N 2.815 118.499 115.700 -0.028 0.000 2.572 25 S HA 0.266 4.736 4.470 0.000 0.000 0.274 25 S C 0.791 175.382 174.600 -0.015 0.000 1.150 25 S CA -0.688 57.491 58.200 -0.035 0.000 0.944 25 S CB 1.225 64.397 63.200 -0.046 0.000 1.071 25 S HN 0.672 nan 8.310 nan 0.000 0.479 26 L N 2.933 124.151 121.223 -0.008 0.000 2.201 26 L HA 0.048 4.388 4.340 0.000 0.000 0.212 26 L C 1.946 178.823 176.870 0.012 0.000 1.105 26 L CA 0.995 55.839 54.840 0.008 0.000 0.775 26 L CB -0.084 41.982 42.059 0.012 0.000 0.913 26 L HN 0.676 nan 8.230 nan 0.000 0.440 27 E N -0.460 119.739 120.200 -0.001 0.000 2.474 27 E HA 0.216 4.566 4.350 0.000 0.000 0.194 27 E C 0.367 176.971 176.600 0.007 0.000 1.041 27 E CA 0.230 56.634 56.400 0.007 0.000 0.874 27 E CB 0.742 30.437 29.700 -0.008 0.000 0.914 27 E HN 0.379 nan 8.360 nan 0.000 0.498 31 G N 2.036 110.816 108.800 -0.033 0.000 2.566 31 G HA2 0.297 4.257 3.960 0.000 0.000 0.280 31 G HA3 0.297 4.257 3.960 0.000 0.000 0.280 31 G C 0.065 174.950 174.900 -0.025 0.000 1.225 31 G CA 0.384 45.472 45.100 -0.019 0.000 0.966 31 G HN 2.134 nan 8.290 nan 0.000 0.560 32 A N -1.509 121.312 122.820 0.002 0.000 2.590 32 A HA 0.823 5.143 4.320 0.000 0.000 0.296 32 A C -0.792 176.828 177.584 0.060 0.000 1.050 32 A CA 0.407 52.418 52.037 -0.045 0.000 0.697 32 A CB 0.815 19.765 19.000 -0.083 0.000 1.277 32 A HN 2.341 nan 8.150 nan 0.000 0.411 33 F N 0.135 120.058 119.950 -0.045 0.000 2.565 33 F HA 0.899 5.426 4.527 0.000 0.000 0.313 33 F C -0.994 174.762 175.800 -0.074 0.000 1.091 33 F CA -0.813 57.150 58.000 -0.061 0.000 0.915 33 F CB 1.963 40.916 39.000 -0.079 0.000 1.208 33 F HN 0.370 nan 8.300 nan 0.000 0.453 34 D N 3.710 124.151 120.400 0.069 0.000 2.863 34 D HA 0.551 5.191 4.640 0.000 0.000 0.245 34 D C -1.499 174.794 176.300 -0.011 0.000 1.211 34 D CA -0.156 53.836 54.000 -0.014 0.000 0.888 34 D CB 2.986 43.764 40.800 -0.037 0.000 1.483 34 D HN 0.461 nan 8.370 nan 0.000 0.533 35 L N 1.752 122.905 121.223 -0.116 0.000 2.408 35 L HA 0.461 4.801 4.340 0.000 0.000 0.268 35 L C 0.015 176.825 176.870 -0.101 0.000 0.986 35 L CA -0.419 54.214 54.840 -0.346 0.000 0.820 35 L CB 2.498 43.853 42.059 -1.173 0.000 1.303 35 L HN 0.380 nan 8.230 nan 0.000 0.411 39 Y N 3.896 124.225 120.300 0.048 0.000 2.434 39 Y HA 0.454 5.004 4.550 0.000 0.000 0.341 39 Y C 0.369 176.226 175.900 -0.071 0.000 0.965 39 Y CA -1.240 56.804 58.100 -0.092 0.000 1.205 39 Y CB 0.711 38.972 38.460 -0.331 0.000 1.121 39 Y HN 0.325 nan 8.280 nan 0.000 0.507 40 K N 7.318 127.486 120.400 -0.386 0.000 2.155 40 K HA 0.392 4.712 4.320 0.000 0.000 0.240 40 K C -0.857 175.337 176.600 -0.678 0.000 1.193 40 K CA 0.533 56.581 56.287 -0.399 0.000 1.104 40 K CB -1.087 31.291 32.500 -0.205 0.000 1.558 40 K HN 0.605 nan 8.250 nan 0.000 0.313 45 D N -1.658 118.745 120.400 0.006 0.000 3.079 45 D HA 0.311 4.951 4.640 0.000 0.000 0.214 45 D C 1.071 177.393 176.300 0.037 0.000 1.145 45 D CA 3.005 57.018 54.000 0.022 0.000 0.958 45 D CB -2.118 38.693 40.800 0.017 0.000 1.117 45 D HN 2.341 nan 8.370 nan 0.000 0.416 46 A N -1.384 121.452 122.820 0.027 0.000 2.726 46 A HA 0.473 4.793 4.320 0.000 0.000 0.192 46 A C 0.765 178.362 177.584 0.022 0.000 1.412 46 A CA 1.213 53.289 52.037 0.065 0.000 1.073 46 A CB 0.349 19.388 19.000 0.065 0.000 1.331 46 A HN 0.813 nan 8.150 nan 0.000 0.537 47 Q N 0.354 120.125 119.800 -0.048 0.000 2.297 47 Q HA 0.310 4.650 4.340 0.000 0.000 0.267 47 Q C -0.834 175.132 176.000 -0.056 0.000 1.006 47 Q CA -0.174 55.525 55.803 -0.174 0.000 0.896 47 Q CB 0.028 28.633 28.738 -0.222 0.000 1.186 47 Q HN 0.484 nan 8.270 nan 0.000 0.392 48 Y N 1.486 121.770 120.300 -0.026 0.000 3.477 48 Y HA -0.311 4.239 4.550 0.000 0.000 0.216 48 Y C -0.768 175.076 175.900 -0.093 0.000 1.296 48 Y CA 1.506 59.534 58.100 -0.120 0.000 1.535 48 Y CB -1.935 36.482 38.460 -0.071 0.000 1.482 48 Y HN 0.613 nan 8.280 nan 0.000 0.597 49 K N -1.274 119.175 120.400 0.081 0.000 2.557 49 K HA 0.912 5.232 4.320 0.000 0.000 0.261 49 K C -0.562 176.113 176.600 0.125 0.000 0.932 49 K CA -0.606 55.729 56.287 0.080 0.000 0.829 49 K CB 1.879 34.434 32.500 0.091 0.000 1.358 49 K HN 0.185 nan 8.250 nan 0.000 0.430 50 A N 2.057 124.918 122.820 0.068 0.000 2.445 50 A HA 0.408 4.728 4.320 0.000 0.000 0.242 50 A C 0.113 177.754 177.584 0.096 0.000 1.075 50 A CA -0.324 51.726 52.037 0.022 0.000 0.777 50 A CB -0.627 18.356 19.000 -0.029 0.000 1.013 50 A HN 0.852 nan 8.150 nan 0.000 0.493 51 F N -0.141 119.825 119.950 0.027 0.000 2.746 51 F HA 0.579 5.106 4.527 0.000 0.000 0.320 51 F C -0.249 175.532 175.800 -0.032 0.000 1.097 51 F CA -0.693 57.287 58.000 -0.033 0.000 1.195 51 F CB 0.357 39.275 39.000 -0.137 0.000 1.056 51 F HN 0.180 nan 8.300 nan 0.000 0.562 52 I N 1.766 122.100 120.570 -0.394 0.000 2.692 52 I HA 0.194 4.364 4.170 0.000 0.000 0.293 52 I C -0.584 175.435 176.117 -0.164 0.000 1.200 52 I CA -0.942 60.204 61.300 -0.257 0.000 1.036 52 I CB 2.153 39.930 38.000 -0.373 0.000 1.258 52 I HN 0.118 nan 8.210 nan 0.000 0.421 53 E N 7.413 127.559 120.200 -0.091 0.000 2.384 53 E HA 0.250 4.600 4.350 0.000 0.000 0.266 53 E C -2.242 174.235 176.600 -0.206 0.000 1.012 53 E CA -1.038 55.298 56.400 -0.106 0.000 0.901 53 E CB 0.708 30.364 29.700 -0.074 0.000 0.967 53 E HN 0.201 nan 8.360 nan 0.000 0.435 54 P HA -0.074 nan 4.420 nan 0.000 0.261 54 P C -0.809 175.932 177.300 -0.932 0.000 1.173 54 P CA 0.690 63.223 63.100 -0.945 0.000 0.760 54 P CB 0.224 31.440 31.700 -0.806 0.000 0.783 55 I N 2.899 122.729 120.570 -1.233 0.000 2.260 55 I HA 0.140 4.310 4.170 0.000 0.000 0.297 55 I C 1.072 176.865 176.117 -0.540 0.000 1.143 55 I CA -0.444 60.529 61.300 -0.545 0.000 1.271 55 I CB -0.280 37.604 38.000 -0.193 0.000 1.461 55 I HN 0.227 nan 8.210 nan 0.000 0.530 56 K N 6.115 126.272 120.400 -0.405 0.000 2.401 56 K HA 0.043 4.363 4.320 0.000 0.000 0.278 56 K C 0.539 177.120 176.600 -0.033 0.000 1.018 56 K CA -0.500 55.628 56.287 -0.265 0.000 0.981 56 K CB 0.671 33.066 32.500 -0.174 0.000 0.933 56 K HN 0.496 nan 8.250 nan 0.000 0.477 57 Q N 2.567 122.404 119.800 0.061 0.000 2.349 57 Q HA 0.048 4.388 4.340 0.000 0.000 0.287 57 Q C 0.596 176.651 176.000 0.091 0.000 1.044 57 Q CA 0.983 56.858 55.803 0.120 0.000 0.918 57 Q CB 0.779 29.602 28.738 0.141 0.000 1.242 57 Q HN 0.910 nan 8.270 nan 0.000 0.405 58 G N 1.635 110.508 108.800 0.122 0.000 2.213 58 G HA2 -0.258 3.703 3.960 0.000 0.000 0.236 58 G HA3 -0.258 3.703 3.960 0.000 0.000 0.236 58 G C -0.070 174.949 174.900 0.197 0.000 0.991 58 G CA 0.153 45.325 45.100 0.121 0.000 0.629 58 G HN 0.621 nan 8.290 nan 0.000 0.517 59 Q N 1.008 120.919 119.800 0.185 0.000 2.313 59 Q HA 0.561 4.902 4.340 0.000 0.000 0.266 59 Q C 0.781 176.924 176.000 0.239 0.000 0.989 59 Q CA 0.175 56.092 55.803 0.189 0.000 0.890 59 Q CB 1.234 30.041 28.738 0.116 0.000 1.200 59 Q HN 0.786 nan 8.270 nan 0.000 0.396 60 A N 2.169 125.119 122.820 0.216 0.000 2.540 60 A HA 0.250 4.570 4.320 0.000 0.000 0.239 60 A C 0.152 177.707 177.584 -0.049 0.000 1.061 60 A CA -0.198 51.816 52.037 -0.038 0.000 0.758 60 A CB -0.301 18.669 19.000 -0.051 0.000 0.991 60 A HN 0.899 nan 8.150 nan 0.000 0.502 61 C N 0.588 119.801 119.300 -0.144 0.000 3.239 61 C HA 0.952 5.412 4.460 0.000 0.000 0.317 61 C C -0.170 174.696 174.990 -0.206 0.000 1.310 61 C CA 0.023 58.965 59.018 -0.125 0.000 1.371 61 C CB 1.131 28.807 27.740 -0.107 0.000 1.714 61 C HN 1.395 nan 8.230 nan 0.000 0.473 62 T N -0.771 113.673 114.554 -0.183 0.000 2.916 62 T HA 0.793 5.143 4.350 0.000 0.000 0.292 62 T C -1.036 173.521 174.700 -0.239 0.000 1.055 62 T CA -0.586 61.391 62.100 -0.205 0.000 1.009 62 T CB 1.458 70.262 68.868 -0.106 0.000 1.118 62 T HN 1.203 nan 8.240 nan 0.000 0.497 63 V N 2.087 121.846 119.914 -0.257 0.000 2.487 63 V HA 0.548 4.668 4.120 0.000 0.000 0.298 63 V C -0.980 175.047 176.094 -0.111 0.000 1.028 63 V CA -0.750 61.434 62.300 -0.194 0.000 0.860 63 V CB 1.679 33.349 31.823 -0.255 0.000 0.991 63 V HN 0.974 nan 8.190 nan 0.000 0.427 64 D N 3.218 123.586 120.400 -0.054 0.000 2.419 64 D HA 0.623 5.263 4.640 0.000 0.000 0.234 64 D C -0.779 175.506 176.300 -0.025 0.000 1.014 64 D CA -0.307 53.669 54.000 -0.040 0.000 0.919 64 D CB 3.268 44.054 40.800 -0.024 0.000 1.366 64 D HN 0.516 nan 8.370 nan 0.000 0.490 65 I N -0.621 119.929 120.570 -0.034 0.000 2.478 65 I HA 0.389 4.559 4.170 0.000 0.000 0.287 65 I C 0.704 176.788 176.117 -0.054 0.000 1.042 65 I CA -0.139 61.119 61.300 -0.070 0.000 1.067 65 I CB 1.127 39.072 38.000 -0.091 0.000 1.233 65 I HN 0.565 nan 8.210 nan 0.000 0.431 66 G N 4.651 113.417 108.800 -0.057 0.000 2.258 66 G HA2 -0.188 3.772 3.960 0.000 0.000 0.274 66 G HA3 -0.188 3.772 3.960 0.000 0.000 0.274 66 G C 1.038 175.927 174.900 -0.020 0.000 1.021 66 G CA 0.409 45.487 45.100 -0.037 0.000 0.798 66 G HN 2.039 nan 8.290 nan 0.000 0.507 67 G N -1.286 107.504 108.800 -0.016 0.000 2.159 67 G HA2 -0.219 3.741 3.960 0.000 0.000 0.256 67 G HA3 -0.219 3.741 3.960 0.000 0.000 0.256 67 G C 0.072 174.972 174.900 0.001 0.000 0.977 67 G CA 1.237 46.334 45.100 -0.003 0.000 0.652 67 G HN 1.467 nan 8.290 nan 0.000 0.531 68 E N -0.107 120.085 120.200 -0.013 0.000 2.191 68 E HA 0.620 4.970 4.350 0.000 0.000 0.278 68 E C 0.424 176.985 176.600 -0.064 0.000 0.972 68 E CA -1.191 55.197 56.400 -0.020 0.000 0.804 68 E CB 0.697 30.385 29.700 -0.019 0.000 1.110 68 E HN 0.175 nan 8.360 nan 0.000 0.394 69 R N 3.029 123.461 120.500 -0.114 0.000 2.401 69 R HA 0.095 4.435 4.340 0.000 0.000 0.299 69 R C -0.110 176.031 176.300 -0.264 0.000 1.064 69 R CA 0.321 56.282 56.100 -0.233 0.000 1.000 69 R CB 0.703 30.719 30.300 -0.474 0.000 0.973 69 R HN 0.470 nan 8.270 nan 0.000 0.438 70 V N 4.770 124.555 119.914 -0.214 0.000 2.908 70 V HA 0.310 4.430 4.120 0.000 0.000 0.240 70 V C 0.698 176.682 176.094 -0.183 0.000 1.117 70 V CA 0.389 62.566 62.300 -0.204 0.000 1.133 70 V CB -0.134 31.578 31.823 -0.185 0.000 0.857 70 V HN 0.712 nan 8.190 nan 0.000 0.478 71 I N -0.565 119.895 120.570 -0.185 0.000 2.775 71 I HA 0.506 4.676 4.170 0.000 0.000 0.295 71 I C -1.390 174.624 176.117 -0.172 0.000 1.287 71 I CA 0.072 61.288 61.300 -0.139 0.000 1.029 71 I CB 2.572 40.544 38.000 -0.046 0.000 1.282 71 I HN 0.024 nan 8.210 nan 0.000 0.426 72 T N 5.271 119.755 114.554 -0.117 0.000 2.881 72 T HA 0.820 5.170 4.350 0.000 0.000 0.291 72 T C -0.174 174.471 174.700 -0.092 0.000 0.990 72 T CA -0.352 61.681 62.100 -0.113 0.000 0.976 72 T CB 1.511 70.349 68.868 -0.051 0.000 0.970 72 T HN 0.971 nan 8.240 nan 0.000 0.438 73 G N 1.874 110.572 108.800 -0.170 0.000 2.562 73 G HA2 0.569 4.529 3.960 0.000 0.000 0.190 73 G HA3 0.569 4.529 3.960 0.000 0.000 0.190 73 G C -2.263 172.384 174.900 -0.421 0.000 1.196 73 G CA -0.622 44.373 45.100 -0.176 0.000 0.986 73 G HN 0.519 nan 8.290 nan 0.000 0.512 74 Y N -0.827 119.609 120.300 0.227 0.000 2.524 74 Y HA 0.537 5.087 4.550 0.000 0.000 0.347 74 Y C 0.273 176.343 175.900 0.283 0.000 1.005 74 Y CA -0.991 57.228 58.100 0.198 0.000 1.025 74 Y CB 2.395 40.926 38.460 0.120 0.000 1.275 74 Y HN 0.293 nan 8.280 nan 0.000 0.460 75 V N 3.589 123.745 119.914 0.403 0.000 2.458 75 V HA -0.095 4.025 4.120 0.000 0.000 0.287 75 V C 0.269 176.465 176.094 0.171 0.000 1.009 75 V CA 0.654 63.133 62.300 0.298 0.000 1.091 75 V CB 0.174 32.142 31.823 0.242 0.000 0.960 75 V HN 0.881 nan 8.190 nan 0.000 0.476 76 D N 2.618 123.044 120.400 0.043 0.000 2.149 76 D HA 0.031 4.671 4.640 0.000 0.000 0.206 76 D C 0.200 176.525 176.300 0.042 0.000 0.967 76 D CA 1.151 55.160 54.000 0.015 0.000 0.848 76 D CB 0.356 41.117 40.800 -0.064 0.000 0.998 76 D HN 0.654 nan 8.370 nan 0.000 0.474 77 D N -0.872 119.552 120.400 0.040 0.000 2.787 77 D HA 0.159 4.799 4.640 0.000 0.000 0.246 77 D C -0.954 175.454 176.300 0.180 0.000 1.150 77 D CA -0.592 53.454 54.000 0.078 0.000 0.864 77 D CB 1.793 42.595 40.800 0.002 0.000 1.481 77 D HN 0.041 nan 8.370 nan 0.000 0.509 78 W N 4.027 125.335 121.300 0.014 0.000 2.429 78 W HA 0.550 5.210 4.660 0.000 0.000 0.314 78 W C -1.776 174.761 176.519 0.031 0.000 1.062 78 W CA -0.875 56.488 57.345 0.030 0.000 1.211 78 W CB 1.206 30.688 29.460 0.037 0.000 1.305 78 W HN 0.127 nan 8.180 nan 0.000 0.476 79 V N 8.000 127.536 119.914 -0.630 0.000 2.467 79 V HA 0.178 4.298 4.120 0.000 0.000 0.260 79 V C -2.028 173.668 176.094 -0.664 0.000 0.963 79 V CA -1.274 60.730 62.300 -0.493 0.000 0.856 79 V CB 0.688 32.382 31.823 -0.216 0.000 1.087 79 V HN 0.390 nan 8.190 nan 0.000 0.467 80 P HA 0.579 nan 4.420 nan 0.000 0.281 80 P C -0.459 176.715 177.300 -0.209 0.000 1.249 80 P CA -0.017 62.755 63.100 -0.547 0.000 0.810 80 P CB 2.055 33.493 31.700 -0.437 0.000 1.008 81 S N 1.130 116.794 115.700 -0.062 0.000 2.570 81 S HA 0.834 5.304 4.470 0.000 0.000 0.270 81 S C -1.410 173.264 174.600 0.124 0.000 1.149 81 S CA -0.674 57.493 58.200 -0.055 0.000 0.837 81 S CB 1.421 64.566 63.200 -0.092 0.000 1.124 81 S HN 0.626 nan 8.310 nan 0.000 0.465 82 Y N -1.017 119.317 120.300 0.057 0.000 2.677 82 Y HA 0.805 5.355 4.550 0.000 0.000 0.334 82 Y C -1.278 174.680 175.900 0.097 0.000 1.196 82 Y CA -0.905 57.249 58.100 0.089 0.000 1.059 82 Y CB 0.250 38.795 38.460 0.141 0.000 1.315 82 Y HN 0.836 nan 8.280 nan 0.000 0.455 83 D N -0.711 119.847 120.400 0.264 0.000 3.096 83 D HA 0.270 4.910 4.640 0.000 0.000 0.277 83 D C 0.195 176.575 176.300 0.134 0.000 1.256 83 D CA -0.430 53.695 54.000 0.209 0.000 1.044 83 D CB 0.400 41.249 40.800 0.082 0.000 1.318 83 D HN 0.620 nan 8.370 nan 0.000 0.622 84 E N -0.732 119.495 120.200 0.045 0.000 2.208 84 E HA -0.035 4.315 4.350 0.000 0.000 0.193 84 E C 1.125 177.581 176.600 -0.241 0.000 0.988 84 E CA 1.477 57.791 56.400 -0.145 0.000 0.828 84 E CB -0.009 29.703 29.700 0.021 0.000 0.763 84 E HN 0.448 nan 8.360 nan 0.000 0.478 85 S N -1.078 114.543 115.700 -0.131 0.000 2.549 85 S HA 0.118 4.588 4.470 0.000 0.000 0.225 85 S C 0.645 175.164 174.600 -0.135 0.000 1.039 85 S CA -0.469 57.646 58.200 -0.142 0.000 0.942 85 S CB 0.788 63.928 63.200 -0.100 0.000 0.881 85 S HN -0.088 nan 8.310 nan 0.000 0.503 86 T N 2.356 116.873 114.554 -0.063 0.000 2.893 86 T HA 0.709 5.059 4.350 0.000 0.000 0.291 86 T C -0.930 173.836 174.700 0.110 0.000 1.028 86 T CA -0.491 61.603 62.100 -0.010 0.000 0.995 86 T CB 1.775 70.655 68.868 0.019 0.000 1.051 86 T HN 0.187 nan 8.240 nan 0.000 0.470 87 I N 1.945 122.631 120.570 0.194 0.000 2.436 87 I HA 0.420 4.590 4.170 0.000 0.000 0.289 87 I C -0.156 176.164 176.117 0.338 0.000 1.010 87 I CA -0.531 60.977 61.300 0.346 0.000 1.098 87 I CB 2.077 40.389 38.000 0.519 0.000 1.266 87 I HN 0.526 nan 8.210 nan 0.000 0.434 88 T N 7.145 121.848 114.554 0.248 0.000 2.809 88 T HA 0.660 5.010 4.350 0.000 0.000 0.284 88 T C -0.391 174.378 174.700 0.114 0.000 0.992 88 T CA -0.382 61.828 62.100 0.184 0.000 0.957 88 T CB 1.043 69.976 68.868 0.108 0.000 0.942 88 T HN 0.487 nan 8.240 nan 0.000 0.439 89 I N 0.687 121.349 120.570 0.153 0.000 2.509 89 I HA 0.917 5.087 4.170 0.000 0.000 0.293 89 I C -0.277 175.930 176.117 0.150 0.000 1.020 89 I CA -0.716 60.607 61.300 0.038 0.000 1.088 89 I CB 2.196 40.289 38.000 0.154 0.000 1.267 89 I HN 0.581 nan 8.210 nan 0.000 0.430 90 S N 5.613 121.321 115.700 0.014 0.000 2.540 90 S HA 0.845 5.316 4.470 0.000 0.000 0.275 90 S C -0.764 173.889 174.600 0.088 0.000 1.123 90 S CA -0.485 57.776 58.200 0.101 0.000 0.907 90 S CB 1.845 65.066 63.200 0.035 0.000 1.081 90 S HN 1.224 nan 8.310 nan 0.000 0.476 91 V N 0.928 120.909 119.914 0.111 0.000 2.769 91 V HA 1.005 5.125 4.120 0.000 0.000 0.312 91 V C -0.183 175.916 176.094 0.008 0.000 1.061 91 V CA -0.428 61.949 62.300 0.128 0.000 0.931 91 V CB 1.085 33.030 31.823 0.204 0.000 1.010 91 V HN 1.316 nan 8.190 nan 0.000 0.433 92 S N 1.617 117.269 115.700 -0.079 0.000 2.595 92 S HA 1.043 5.513 4.470 0.000 0.000 0.281 92 S C -0.194 174.008 174.600 -0.663 0.000 1.117 92 S CA -0.066 57.920 58.200 -0.355 0.000 0.873 92 S CB 1.816 64.868 63.200 -0.247 0.000 1.108 92 S HN 2.048 nan 8.310 nan 0.000 0.477 93 G N 0.659 108.612 108.800 -1.412 0.000 2.561 93 G HA2 0.702 4.662 3.960 0.000 0.000 0.310 93 G HA3 0.702 4.662 3.960 0.000 0.000 0.310 93 G C -1.819 172.565 174.900 -0.861 0.000 1.292 93 G CA -0.987 43.413 45.100 -1.166 0.000 0.811 93 G HN 0.798 nan 8.290 nan 0.000 0.482 94 R N -0.511 119.836 120.500 -0.256 0.000 2.855 94 R HA 0.480 4.820 4.340 0.000 0.000 0.266 94 R C -1.004 175.412 176.300 0.193 0.000 1.034 94 R CA -0.811 55.283 56.100 -0.010 0.000 0.944 94 R CB 1.758 32.040 30.300 -0.030 0.000 1.219 94 R HN 0.766 nan 8.270 nan 0.000 0.474 95 D N 0.311 120.796 120.400 0.141 0.000 2.384 95 D HA 0.016 4.657 4.640 0.000 0.000 0.244 95 D C 0.295 176.674 176.300 0.131 0.000 1.251 95 D CA -0.206 53.866 54.000 0.120 0.000 0.961 95 D CB 0.679 41.517 40.800 0.063 0.000 1.116 95 D HN 0.383 nan 8.370 nan 0.000 0.484 96 K N -0.988 119.486 120.400 0.123 0.000 2.160 96 K HA -0.159 4.161 4.320 0.000 0.000 0.206 96 K C 1.850 178.544 176.600 0.155 0.000 1.047 96 K CA 1.864 58.294 56.287 0.238 0.000 0.930 96 K CB -0.630 31.985 32.500 0.191 0.000 0.720 96 K HN 0.737 nan 8.250 nan 0.000 0.450 97 T N -1.220 113.367 114.554 0.055 0.000 3.139 97 T HA 0.021 4.371 4.350 0.000 0.000 0.267 97 T C 1.868 176.511 174.700 -0.096 0.000 1.164 97 T CA 0.775 62.854 62.100 -0.035 0.000 1.075 97 T CB -0.165 68.674 68.868 -0.049 0.000 0.904 97 T HN 0.194 nan 8.240 nan 0.000 0.540 98 A N 2.123 124.918 122.820 -0.041 0.000 1.972 98 A HA -0.087 4.233 4.320 0.000 0.000 0.219 98 A C 2.141 179.655 177.584 -0.117 0.000 1.169 98 A CA 1.487 53.483 52.037 -0.069 0.000 0.635 98 A CB -0.652 18.342 19.000 -0.011 0.000 0.810 98 A HN 0.465 nan 8.150 nan 0.000 0.446 99 D N 0.340 120.653 120.400 -0.145 0.000 2.149 99 D HA -0.149 4.491 4.640 0.000 0.000 0.198 99 D C 1.883 177.845 176.300 -0.564 0.000 0.990 99 D CA 1.123 54.950 54.000 -0.288 0.000 0.839 99 D CB -0.345 40.306 40.800 -0.249 0.000 0.948 99 D HN 0.508 nan 8.370 nan 0.000 0.460 100 L N 0.126 121.022 121.223 -0.544 0.000 2.083 100 L HA -0.127 4.213 4.340 0.000 0.000 0.209 100 L C 2.434 179.199 176.870 -0.175 0.000 1.083 100 L CA 0.591 55.176 54.840 -0.425 0.000 0.752 100 L CB -0.409 41.504 42.059 -0.244 0.000 0.899 100 L HN -0.036 nan 8.230 nan 0.000 0.433 101 V N -0.547 119.279 119.914 -0.148 0.000 2.488 101 V HA -0.185 3.935 4.120 0.000 0.000 0.246 101 V C 1.906 177.975 176.094 -0.042 0.000 1.046 101 V CA 1.617 63.877 62.300 -0.067 0.000 1.053 101 V CB -0.365 31.386 31.823 -0.121 0.000 0.679 101 V HN 0.359 nan 8.190 nan 0.000 0.458 102 D N -0.964 119.394 120.400 -0.069 0.000 2.183 102 D HA 0.017 4.657 4.640 0.000 0.000 0.205 102 D C 0.907 177.208 176.300 0.001 0.000 0.962 102 D CA 0.641 54.622 54.000 -0.031 0.000 0.849 102 D CB -0.087 40.693 40.800 -0.032 0.000 0.978 102 D HN 0.405 nan 8.370 nan 0.000 0.488 103 C N -0.015 119.287 119.300 0.003 0.000 2.354 103 C HA 0.647 5.107 4.460 0.000 0.000 0.381 103 C C 0.673 175.736 174.990 0.123 0.000 1.240 103 C CA -0.767 58.313 59.018 0.103 0.000 2.089 103 C CB 1.558 29.460 27.740 0.269 0.000 2.234 103 C HN 0.061 nan 8.230 nan 0.000 0.544 104 S N 0.202 115.998 115.700 0.161 0.000 2.654 104 S HA 0.539 5.009 4.470 0.000 0.000 0.283 104 S C -0.389 174.333 174.600 0.202 0.000 1.180 104 S CA -0.341 57.942 58.200 0.140 0.000 1.021 104 S CB 0.543 63.800 63.200 0.096 0.000 1.018 104 S HN 0.469 nan 8.310 nan 0.000 0.532 105 I N 2.101 122.773 120.570 0.171 0.000 2.496 105 I HA 0.087 4.257 4.170 0.000 0.000 0.285 105 I C 0.365 176.581 176.117 0.166 0.000 1.080 105 I CA 0.296 61.715 61.300 0.199 0.000 1.404 105 I CB 0.362 38.473 38.000 0.184 0.000 1.403 105 I HN 0.495 nan 8.210 nan 0.000 0.539 106 D N 7.028 127.526 120.400 0.164 0.000 2.479 106 D HA 0.161 4.801 4.640 0.000 0.000 0.247 106 D C -1.568 174.845 176.300 0.188 0.000 1.119 106 D CA -0.250 53.820 54.000 0.116 0.000 0.922 106 D CB 0.591 41.418 40.800 0.045 0.000 1.014 106 D HN 0.349 nan 8.370 nan 0.000 0.510 107 Y N 4.115 124.419 120.300 0.006 0.000 2.317 107 Y HA 0.260 4.810 4.550 0.000 0.000 0.325 107 Y C -1.784 174.072 175.900 -0.073 0.000 1.066 107 Y CA -1.672 56.409 58.100 -0.031 0.000 1.203 107 Y CB 1.725 40.168 38.460 -0.029 0.000 1.127 107 Y HN 0.164 nan 8.280 nan 0.000 0.451 108 P HA -0.179 nan 4.420 nan 0.000 0.218 108 P C 1.382 178.541 177.300 -0.235 0.000 1.148 108 P CA 1.915 64.875 63.100 -0.233 0.000 0.822 108 P CB 0.218 31.770 31.700 -0.246 0.000 0.784 109 S N -0.794 114.676 115.700 -0.383 0.000 2.453 109 S HA 0.080 4.550 4.470 0.000 0.000 0.231 109 S C 1.885 176.405 174.600 -0.133 0.000 1.005 109 S CA 0.981 59.031 58.200 -0.250 0.000 0.949 109 S CB -1.625 61.399 63.200 -0.294 0.000 0.774 109 S HN 0.348 nan 8.310 nan 0.000 0.510 110 G N 1.110 109.860 108.800 -0.083 0.000 2.180 110 G HA2 -0.291 3.669 3.960 0.000 0.000 0.263 110 G HA3 -0.291 3.669 3.960 0.000 0.000 0.263 110 G C -0.161 174.707 174.900 -0.054 0.000 0.989 110 G CA 0.673 45.754 45.100 -0.032 0.000 0.692 110 G HN 1.130 nan 8.290 nan 0.000 0.526 111 Q N -1.863 117.857 119.800 -0.135 0.000 2.386 111 Q HA 0.720 5.060 4.340 0.000 0.000 0.274 111 Q C -1.229 174.616 176.000 -0.259 0.000 1.011 111 Q CA -1.202 54.531 55.803 -0.117 0.000 0.867 111 Q CB 1.027 29.744 28.738 -0.036 0.000 1.409 111 Q HN 0.173 nan 8.270 nan 0.000 0.395 112 F N 1.547 121.529 119.950 0.054 0.000 2.426 112 F HA 0.481 5.008 4.527 0.000 0.000 0.348 112 F C -0.329 175.505 175.800 0.057 0.000 1.124 112 F CA -0.520 57.507 58.000 0.045 0.000 1.008 112 F CB 1.878 40.864 39.000 -0.024 0.000 1.139 112 F HN 0.564 nan 8.300 nan 0.000 0.452 113 N N 3.365 122.194 118.700 0.216 0.000 2.372 113 N HA 0.276 5.016 4.740 0.000 0.000 0.291 113 N C -0.504 175.096 175.510 0.150 0.000 1.024 113 N CA -0.804 52.338 53.050 0.154 0.000 0.873 113 N CB 0.829 39.373 38.487 0.096 0.000 1.206 113 N HN 0.523 nan 8.380 nan 0.000 0.486 114 N N 0.894 119.673 118.700 0.132 0.000 2.693 114 N HA -0.193 4.547 4.740 0.000 0.000 0.249 114 N C -0.986 174.587 175.510 0.106 0.000 1.119 114 N CA 0.984 54.094 53.050 0.100 0.000 0.717 114 N CB -0.560 37.967 38.487 0.067 0.000 1.071 114 N HN 0.694 nan 8.380 nan 0.000 0.555 115 Q N 0.413 120.307 119.800 0.156 0.000 2.222 115 Q HA 0.301 4.641 4.340 0.000 0.000 0.252 115 Q C 1.032 177.116 176.000 0.139 0.000 0.926 115 Q CA -0.233 55.649 55.803 0.132 0.000 0.899 115 Q CB 1.487 30.307 28.738 0.136 0.000 1.250 115 Q HN 0.339 nan 8.270 nan 0.000 0.441 116 T N -1.697 112.900 114.554 0.072 0.000 2.788 116 T HA 0.118 4.468 4.350 0.000 0.000 0.287 116 T C 1.208 175.976 174.700 0.113 0.000 1.007 116 T CA -0.668 61.469 62.100 0.062 0.000 1.005 116 T CB 0.544 69.415 68.868 0.006 0.000 1.012 116 T HN 0.496 nan 8.240 nan 0.000 0.530 117 L N 1.415 122.736 121.223 0.163 0.000 2.079 117 L HA -0.030 4.310 4.340 0.000 0.000 0.210 117 L C 2.545 179.411 176.870 -0.007 0.000 1.081 117 L CA 2.272 57.185 54.840 0.122 0.000 0.752 117 L CB -1.482 40.672 42.059 0.157 0.000 0.896 117 L HN 0.972 nan 8.230 nan 0.000 0.433 118 T N -0.858 113.697 114.554 0.001 0.000 2.701 118 T HA -0.207 4.143 4.350 0.000 0.000 0.263 118 T C 1.788 176.465 174.700 -0.038 0.000 1.040 118 T CA 1.682 63.773 62.100 -0.015 0.000 1.147 118 T CB -0.292 68.576 68.868 0.000 0.000 0.865 118 T HN 0.468 nan 8.240 nan 0.000 0.426 119 Q N 0.438 120.220 119.800 -0.030 0.000 2.096 119 Q HA -0.123 4.217 4.340 0.000 0.000 0.208 119 Q C 2.395 178.326 176.000 -0.115 0.000 0.993 119 Q CA 1.593 57.375 55.803 -0.034 0.000 0.862 119 Q CB -0.576 28.164 28.738 0.002 0.000 0.915 119 Q HN 0.530 nan 8.270 nan 0.000 0.416 120 I N 0.440 120.865 120.570 -0.242 0.000 2.208 120 I HA -0.309 3.861 4.170 0.000 0.000 0.245 120 I C 2.424 178.320 176.117 -0.367 0.000 1.097 120 I CA 1.105 62.065 61.300 -0.567 0.000 1.363 120 I CB -0.433 37.103 38.000 -0.773 0.000 1.051 120 I HN 0.194 nan 8.210 nan 0.000 0.413 121 A N 0.415 123.116 122.820 -0.199 0.000 1.897 121 A HA -0.205 4.115 4.320 0.000 0.000 0.215 121 A C 1.916 179.475 177.584 -0.041 0.000 1.181 121 A CA 1.828 53.804 52.037 -0.102 0.000 0.620 121 A CB -0.571 18.395 19.000 -0.056 0.000 0.821 121 A HN 0.323 nan 8.150 nan 0.000 0.443 122 D N 0.208 120.589 120.400 -0.031 0.000 2.158 122 D HA -0.168 4.472 4.640 0.000 0.000 0.197 122 D C 1.739 178.054 176.300 0.025 0.000 0.995 122 D CA 1.416 55.421 54.000 0.008 0.000 0.846 122 D CB -0.307 40.499 40.800 0.011 0.000 0.941 122 D HN 0.563 nan 8.370 nan 0.000 0.456 123 I N 0.297 120.865 120.570 -0.004 0.000 2.235 123 I HA -0.166 4.004 4.170 0.000 0.000 0.241 123 I C 2.462 178.615 176.117 0.059 0.000 1.085 123 I CA 0.583 61.901 61.300 0.031 0.000 1.378 123 I CB -0.206 37.799 38.000 0.009 0.000 1.076 123 I HN -0.054 nan 8.210 nan 0.000 0.415 124 V N -2.310 117.621 119.914 0.028 0.000 2.809 124 V HA -0.178 3.942 4.120 0.000 0.000 0.256 124 V C 2.085 178.332 176.094 0.255 0.000 1.080 124 V CA 1.246 63.620 62.300 0.124 0.000 1.102 124 V CB -1.055 30.809 31.823 0.069 0.000 0.705 124 V HN 0.496 nan 8.190 nan 0.000 0.475 125 C N -0.253 119.162 119.300 0.190 0.000 2.512 125 C HA 0.171 4.631 4.460 0.000 0.000 0.276 125 C C 2.568 177.723 174.990 0.275 0.000 1.368 125 C CA 0.706 59.882 59.018 0.263 0.000 1.755 125 C CB -0.353 27.468 27.740 0.136 0.000 2.008 125 C HN 0.704 nan 8.230 nan 0.000 0.511 126 K N 2.532 123.030 120.400 0.163 0.000 2.044 126 K HA -0.139 4.181 4.320 0.000 0.000 0.210 126 K C -0.552 176.083 176.600 0.059 0.000 1.049 126 K CA 2.141 58.490 56.287 0.104 0.000 0.927 126 K CB -1.344 31.204 32.500 0.079 0.000 0.713 126 K HN 0.350 nan 8.250 nan 0.000 0.443 127 P HA -0.085 nan 4.420 nan 0.000 0.230 127 P C 0.507 177.640 177.300 -0.278 0.000 1.158 127 P CA 1.008 63.999 63.100 -0.181 0.000 0.769 127 P CB -0.028 31.492 31.700 -0.299 0.000 0.807 128 F N -0.127 119.854 119.950 0.052 0.000 2.789 128 F HA 0.328 4.855 4.527 0.000 0.000 0.300 128 F C 1.787 177.634 175.800 0.078 0.000 1.132 128 F CA 0.658 58.691 58.000 0.055 0.000 1.404 128 F CB -0.723 38.309 39.000 0.054 0.000 1.114 128 F HN -0.007 nan 8.300 nan 0.000 0.584 129 G N 1.735 110.654 108.800 0.198 0.000 2.221 129 G HA2 -0.315 3.645 3.960 0.000 0.000 0.265 129 G HA3 -0.315 3.645 3.960 0.000 0.000 0.265 129 G C 0.002 175.003 174.900 0.168 0.000 1.041 129 G CA -0.138 45.055 45.100 0.154 0.000 0.807 129 G HN 0.358 nan 8.290 nan 0.000 0.502 130 I N 0.615 121.298 120.570 0.187 0.000 2.321 130 I HA 0.301 4.471 4.170 0.000 0.000 0.291 130 I C 0.497 176.679 176.117 0.109 0.000 0.998 130 I CA -0.934 60.455 61.300 0.148 0.000 1.227 130 I CB 1.173 39.260 38.000 0.145 0.000 1.368 130 I HN -0.138 nan 8.210 nan 0.000 0.466 131 K N 5.072 125.524 120.400 0.085 0.000 2.154 131 K HA 0.459 4.779 4.320 0.000 0.000 0.264 131 K C -0.655 175.979 176.600 0.057 0.000 1.008 131 K CA -0.507 55.818 56.287 0.063 0.000 0.937 131 K CB 1.918 34.446 32.500 0.046 0.000 1.002 131 K HN 0.256 nan 8.250 nan 0.000 0.469 132 V N 4.244 124.184 119.914 0.044 0.000 2.384 132 V HA 0.269 4.389 4.120 0.000 0.000 0.287 132 V C -0.025 176.089 176.094 0.032 0.000 1.020 132 V CA -0.883 61.440 62.300 0.037 0.000 0.850 132 V CB 1.327 33.166 31.823 0.027 0.000 0.987 132 V HN 0.472 nan 8.190 nan 0.000 0.436 133 I N 5.723 126.315 120.570 0.037 0.000 2.321 133 I HA 0.366 4.536 4.170 0.000 0.000 0.291 133 I C -0.003 176.132 176.117 0.031 0.000 0.998 133 I CA -0.520 60.800 61.300 0.034 0.000 1.227 133 I CB 1.551 39.578 38.000 0.044 0.000 1.368 133 I HN 0.241 nan 8.210 nan 0.000 0.466 134 V N 7.484 127.413 119.914 0.024 0.000 2.350 134 V HA 0.325 4.445 4.120 0.000 0.000 0.276 134 V C 0.732 176.839 176.094 0.022 0.000 1.028 134 V CA -0.467 61.847 62.300 0.022 0.000 0.860 134 V CB 1.076 32.909 31.823 0.016 0.000 0.990 134 V HN 0.628 nan 8.190 nan 0.000 0.453 135 N N 2.280 120.995 118.700 0.025 0.000 2.184 135 N HA 0.154 4.894 4.740 0.000 0.000 0.206 135 N C 0.286 175.809 175.510 0.021 0.000 1.151 135 N CA 0.186 53.251 53.050 0.024 0.000 0.878 135 N CB 1.301 39.806 38.487 0.030 0.000 1.014 135 N HN 0.676 nan 8.380 nan 0.000 0.512 136 T N -0.797 113.769 114.554 0.018 0.000 2.792 136 T HA 0.103 4.453 4.350 0.000 0.000 0.303 136 T C -1.928 172.778 174.700 0.010 0.000 1.310 136 T CA -0.616 61.494 62.100 0.016 0.000 1.007 136 T CB 1.586 70.466 68.868 0.020 0.000 1.335 136 T HN -0.198 nan 8.240 nan 0.000 0.504 137 D N 2.003 122.406 120.400 0.006 0.000 2.346 137 D HA 0.148 4.788 4.640 0.000 0.000 0.260 137 D C 1.219 177.516 176.300 -0.005 0.000 1.252 137 D CA 0.186 54.184 54.000 -0.002 0.000 0.895 137 D CB 0.947 41.743 40.800 -0.007 0.000 1.097 137 D HN 0.252 nan 8.370 nan 0.000 0.489 138 V N 3.750 123.659 119.914 -0.008 0.000 2.809 138 V HA 0.091 4.211 4.120 0.000 0.000 0.256 138 V C 1.499 177.567 176.094 -0.042 0.000 1.080 138 V CA 1.417 63.712 62.300 -0.009 0.000 1.102 138 V CB -1.039 30.785 31.823 0.001 0.000 0.705 138 V HN 0.962 nan 8.190 nan 0.000 0.475 139 G N -0.029 108.739 108.800 -0.053 0.000 2.632 139 G HA2 -0.229 3.731 3.960 0.000 0.000 0.224 139 G HA3 -0.229 3.731 3.960 0.000 0.000 0.224 139 G C -0.362 174.464 174.900 -0.124 0.000 1.341 139 G CA -0.143 44.905 45.100 -0.087 0.000 0.880 139 G HN 0.421 nan 8.290 nan 0.000 0.566 140 E N 1.641 121.740 120.200 -0.169 0.000 2.392 140 E HA 0.453 4.803 4.350 0.000 0.000 0.259 140 E C -1.789 174.638 176.600 -0.289 0.000 1.108 140 E CA -0.757 55.533 56.400 -0.183 0.000 0.916 140 E CB 0.479 30.081 29.700 -0.163 0.000 0.989 140 E HN 0.397 nan 8.360 nan 0.000 0.432 141 P HA -0.016 nan 4.420 nan 0.000 0.271 141 P C -0.969 176.156 177.300 -0.291 0.000 1.244 141 P CA 0.243 63.242 63.100 -0.169 0.000 0.793 141 P CB 0.387 32.064 31.700 -0.038 0.000 0.984 142 F N -1.322 118.624 119.950 -0.007 0.000 2.420 142 F HA 0.382 4.910 4.527 0.000 0.000 0.342 142 F C 1.942 177.754 175.800 0.021 0.000 1.113 142 F CA 0.064 58.063 58.000 -0.001 0.000 1.059 142 F CB 0.676 39.670 39.000 -0.009 0.000 1.128 142 F HN 0.277 nan 8.300 nan 0.000 0.475 143 Q N 3.602 123.509 119.800 0.178 0.000 1.921 143 Q HA -0.032 4.308 4.340 0.000 0.000 0.208 143 Q C 0.767 176.845 176.000 0.130 0.000 0.994 143 Q CA 1.660 57.533 55.803 0.116 0.000 0.857 143 Q CB -0.175 28.609 28.738 0.077 0.000 0.925 143 Q HN 0.635 nan 8.270 nan 0.000 0.421 144 R N -0.227 120.350 120.500 0.128 0.000 2.515 144 R HA 0.517 4.857 4.340 0.000 0.000 0.291 144 R C -1.854 174.501 176.300 0.091 0.000 1.046 144 R CA -0.578 55.585 56.100 0.105 0.000 0.914 144 R CB 1.320 31.660 30.300 0.067 0.000 1.191 144 R HN 0.429 nan 8.270 nan 0.000 0.435 145 I N 3.763 124.392 120.570 0.098 0.000 2.389 145 I HA 0.268 4.438 4.170 0.000 0.000 0.288 145 I C -0.173 175.986 176.117 0.070 0.000 0.999 145 I CA -0.484 60.845 61.300 0.049 0.000 1.129 145 I CB 1.712 39.710 38.000 -0.004 0.000 1.288 145 I HN 0.614 nan 8.210 nan 0.000 0.444 146 Q N 6.101 125.918 119.800 0.029 0.000 2.303 146 Q HA 0.473 4.813 4.340 0.000 0.000 0.257 146 Q C -0.621 175.395 176.000 0.026 0.000 0.941 146 Q CA -0.722 55.096 55.803 0.025 0.000 0.931 146 Q CB 1.418 30.162 28.738 0.009 0.000 1.215 146 Q HN 0.539 nan 8.270 nan 0.000 0.437 147 I N 4.252 124.850 120.570 0.047 0.000 2.505 147 I HA -0.032 4.138 4.170 0.000 0.000 0.287 147 I C 0.298 176.430 176.117 0.025 0.000 1.104 147 I CA 0.296 61.627 61.300 0.053 0.000 1.387 147 I CB 0.398 38.449 38.000 0.086 0.000 1.404 147 I HN 0.498 nan 8.210 nan 0.000 0.528 148 E N 4.889 125.096 120.200 0.011 0.000 2.384 148 E HA 0.180 4.530 4.350 0.000 0.000 0.266 148 E C 0.425 177.032 176.600 0.012 0.000 1.012 148 E CA -0.305 56.097 56.400 0.004 0.000 0.901 148 E CB 0.445 30.140 29.700 -0.009 0.000 0.967 148 E HN 0.664 nan 8.360 nan 0.000 0.435 149 Q N 2.175 121.981 119.800 0.010 0.000 2.520 149 Q HA 0.183 4.523 4.340 0.000 0.000 0.320 149 Q C 1.069 177.080 176.000 0.017 0.000 1.104 149 Q CA 0.675 56.486 55.803 0.014 0.000 1.062 149 Q CB -0.810 27.933 28.738 0.008 0.000 1.005 149 Q HN 0.991 nan 8.270 nan 0.000 0.390 150 G N 1.514 110.330 108.800 0.027 0.000 2.143 150 G HA2 -0.254 3.706 3.960 0.000 0.000 0.248 150 G HA3 -0.254 3.706 3.960 0.000 0.000 0.248 150 G C 0.199 175.119 174.900 0.034 0.000 0.991 150 G CA 0.321 45.440 45.100 0.033 0.000 0.689 150 G HN 1.091 nan 8.290 nan 0.000 0.522 151 E N 1.404 121.623 120.200 0.033 0.000 2.414 151 E HA 0.404 4.754 4.350 0.000 0.000 0.263 151 E C 1.392 178.017 176.600 0.042 0.000 1.000 151 E CA 0.481 56.895 56.400 0.024 0.000 0.914 151 E CB 0.362 30.070 29.700 0.015 0.000 0.948 151 E HN 0.471 nan 8.360 nan 0.000 0.444 152 T N 1.724 116.295 114.554 0.029 0.000 2.882 152 T HA 0.192 4.543 4.350 0.000 0.000 0.287 152 T C -1.892 172.827 174.700 0.030 0.000 1.014 152 T CA -1.628 60.495 62.100 0.039 0.000 1.049 152 T CB 1.257 70.144 68.868 0.033 0.000 1.001 152 T HN 0.262 nan 8.240 nan 0.000 0.525 153 P HA -0.176 nan 4.420 nan 0.000 0.216 153 P C 1.258 178.560 177.300 0.004 0.000 1.153 153 P CA 1.438 64.551 63.100 0.021 0.000 0.858 153 P CB -0.096 31.593 31.700 -0.017 0.000 0.789 154 H N -0.192 118.829 119.070 -0.082 0.000 2.395 154 H HA -0.016 4.540 4.556 0.000 0.000 0.299 154 H C 1.821 177.115 175.328 -0.057 0.000 1.070 154 H CA 1.534 57.539 56.048 -0.071 0.000 1.356 154 H CB -0.383 29.335 29.762 -0.072 0.000 1.401 154 H HN 0.108 nan 8.280 nan 0.000 0.524 155 E N -0.308 119.792 120.200 -0.168 0.000 2.085 155 E HA -0.169 4.181 4.350 0.000 0.000 0.194 155 E C 2.089 178.566 176.600 -0.205 0.000 0.994 155 E CA 1.116 57.394 56.400 -0.204 0.000 0.801 155 E CB -0.122 29.529 29.700 -0.081 0.000 0.743 155 E HN 0.334 nan 8.360 nan 0.000 0.453 156 L N 0.969 122.104 121.223 -0.146 0.000 1.976 156 L HA -0.186 4.154 4.340 0.000 0.000 0.209 156 L C 2.122 178.865 176.870 -0.212 0.000 1.071 156 L CA 1.676 56.424 54.840 -0.153 0.000 0.746 156 L CB -0.490 41.507 42.059 -0.103 0.000 0.890 156 L HN 0.104 nan 8.230 nan 0.000 0.432 157 L N -0.569 120.535 121.223 -0.198 0.000 2.191 157 L HA -0.143 4.197 4.340 0.000 0.000 0.212 157 L C 2.640 179.396 176.870 -0.191 0.000 1.103 157 L CA 0.955 55.685 54.840 -0.183 0.000 0.769 157 L CB -1.042 40.952 42.059 -0.108 0.000 0.908 157 L HN 0.392 nan 8.230 nan 0.000 0.438 158 A N 1.435 124.082 122.820 -0.288 0.000 1.902 158 A HA -0.216 4.104 4.320 0.000 0.000 0.217 158 A C 2.448 179.917 177.584 -0.191 0.000 1.181 158 A CA 1.847 53.721 52.037 -0.270 0.000 0.623 158 A CB -0.503 18.230 19.000 -0.445 0.000 0.818 158 A HN 0.550 nan 8.150 nan 0.000 0.443 159 R N -0.355 120.018 120.500 -0.212 0.000 2.115 159 R HA 0.110 4.451 4.340 0.000 0.000 0.226 159 R C 1.756 177.937 176.300 -0.199 0.000 1.100 159 R CA 1.385 57.362 56.100 -0.205 0.000 0.980 159 R CB -0.620 29.562 30.300 -0.198 0.000 0.875 159 R HN 0.436 nan 8.270 nan 0.000 0.445 160 L N 0.975 122.054 121.223 -0.240 0.000 2.109 160 L HA 0.046 4.386 4.340 0.000 0.000 0.207 160 L C 2.866 179.740 176.870 0.006 0.000 1.086 160 L CA 1.068 55.737 54.840 -0.284 0.000 0.760 160 L CB -0.518 41.218 42.059 -0.537 0.000 0.910 160 L HN 0.332 nan 8.230 nan 0.000 0.437 161 A N 0.181 122.984 122.820 -0.029 0.000 1.933 161 A HA -0.246 4.074 4.320 0.000 0.000 0.218 161 A C 2.361 179.960 177.584 0.025 0.000 1.175 161 A CA 1.806 53.859 52.037 0.027 0.000 0.628 161 A CB -0.401 18.603 19.000 0.006 0.000 0.814 161 A HN 0.300 nan 8.150 nan 0.000 0.444 162 K N -0.463 119.915 120.400 -0.036 0.000 2.147 162 K HA -0.166 4.155 4.320 0.000 0.000 0.205 162 K C 2.061 178.616 176.600 -0.075 0.000 1.049 162 K CA 1.637 57.869 56.287 -0.092 0.000 0.936 162 K CB -0.130 32.216 32.500 -0.257 0.000 0.722 162 K HN 0.647 nan 8.250 nan 0.000 0.446 163 Q N -0.730 119.064 119.800 -0.008 0.000 2.331 163 Q HA 0.040 4.380 4.340 0.000 0.000 0.203 163 Q C 1.230 177.261 176.000 0.052 0.000 0.944 163 Q CA 0.387 56.214 55.803 0.039 0.000 0.892 163 Q CB 0.460 29.286 28.738 0.147 0.000 0.983 163 Q HN 0.071 nan 8.270 nan 0.000 0.482 164 R N -0.306 120.240 120.500 0.077 0.000 2.359 164 R HA 0.123 4.463 4.340 0.000 0.000 0.231 164 R C 0.709 177.023 176.300 0.024 0.000 0.913 164 R CA 0.520 56.636 56.100 0.025 0.000 1.075 164 R CB 0.339 30.661 30.300 0.036 0.000 1.087 164 R HN 0.347 nan 8.270 nan 0.000 0.515 165 G N 1.339 110.162 108.800 0.038 0.000 2.198 165 G HA2 -0.278 3.683 3.960 0.000 0.000 0.260 165 G HA3 -0.278 3.683 3.960 0.000 0.000 0.260 165 G C 0.235 175.169 174.900 0.058 0.000 1.025 165 G CA 0.642 45.775 45.100 0.054 0.000 0.769 165 G HN 0.281 nan 8.290 nan 0.000 0.507 166 V N -2.948 117.000 119.914 0.058 0.000 3.046 166 V HA 0.905 5.025 4.120 0.000 0.000 0.316 166 V C 0.452 176.584 176.094 0.064 0.000 1.104 166 V CA -1.746 60.586 62.300 0.054 0.000 1.006 166 V CB 2.194 34.042 31.823 0.042 0.000 1.058 166 V HN 0.296 nan 8.190 nan 0.000 0.440 167 L N 2.284 123.543 121.223 0.060 0.000 2.331 167 L HA 0.631 4.971 4.340 0.000 0.000 0.275 167 L C -0.639 176.268 176.870 0.062 0.000 1.022 167 L CA -0.582 54.298 54.840 0.067 0.000 0.812 167 L CB 1.706 43.803 42.059 0.062 0.000 1.257 167 L HN 0.502 nan 8.230 nan 0.000 0.435 168 L N 1.573 122.842 121.223 0.077 0.000 2.329 168 L HA 0.702 5.043 4.340 0.000 0.000 0.279 168 L C 0.033 176.950 176.870 0.079 0.000 1.014 168 L CA -0.053 54.837 54.840 0.083 0.000 0.814 168 L CB 1.901 44.032 42.059 0.120 0.000 1.257 168 L HN 0.643 nan 8.230 nan 0.000 0.424 169 T N 0.399 114.987 114.554 0.056 0.000 2.598 169 T HA 0.653 5.003 4.350 0.000 0.000 0.289 169 T C -1.269 173.449 174.700 0.029 0.000 1.056 169 T CA -0.153 61.969 62.100 0.037 0.000 1.088 169 T CB 1.766 70.656 68.868 0.037 0.000 1.519 169 T HN 0.727 nan 8.240 nan 0.000 0.488 170 S N 0.689 116.405 115.700 0.026 0.000 2.595 170 S HA 0.753 5.224 4.470 0.000 0.000 0.281 170 S C -1.374 173.253 174.600 0.044 0.000 1.117 170 S CA -0.764 57.456 58.200 0.034 0.000 0.873 170 S CB 1.660 64.872 63.200 0.020 0.000 1.108 170 S HN 0.892 nan 8.310 nan 0.000 0.477 171 D N -0.408 120.031 120.400 0.065 0.000 2.478 171 D HA 0.379 5.019 4.640 0.000 0.000 0.263 171 D C 1.498 177.803 176.300 0.009 0.000 1.153 171 D CA -0.072 53.971 54.000 0.070 0.000 1.038 171 D CB -0.213 40.677 40.800 0.150 0.000 1.120 171 D HN 0.603 nan 8.370 nan 0.000 0.564 172 T N -3.079 111.416 114.554 -0.098 0.000 2.977 172 T HA -0.096 4.254 4.350 0.000 0.000 0.271 172 T C 1.050 175.476 174.700 -0.457 0.000 1.105 172 T CA 0.663 62.573 62.100 -0.318 0.000 1.116 172 T CB -0.726 67.838 68.868 -0.507 0.000 0.878 172 T HN 0.370 nan 8.240 nan 0.000 0.509 173 F N 1.471 121.423 119.950 0.003 0.000 2.660 173 F HA 0.492 5.019 4.527 0.000 0.000 0.302 173 F C 1.892 177.690 175.800 -0.002 0.000 1.103 173 F CA -0.268 57.729 58.000 -0.005 0.000 1.340 173 F CB -0.243 38.758 39.000 0.000 0.000 1.048 173 F HN 0.328 nan 8.300 nan 0.000 0.551 174 G N 0.606 109.466 108.800 0.101 0.000 2.160 174 G HA2 -0.291 3.670 3.960 0.000 0.000 0.251 174 G HA3 -0.291 3.670 3.960 0.000 0.000 0.251 174 G C -0.045 174.915 174.900 0.100 0.000 1.008 174 G CA -0.282 44.867 45.100 0.082 0.000 0.724 174 G HN 0.315 nan 8.290 nan 0.000 0.514 175 N N -0.172 118.601 118.700 0.121 0.000 2.518 175 N HA 0.426 5.166 4.740 0.000 0.000 0.283 175 N C 0.272 175.826 175.510 0.073 0.000 1.119 175 N CA -0.542 52.568 53.050 0.100 0.000 0.983 175 N CB 1.737 40.289 38.487 0.109 0.000 1.139 175 N HN 0.299 nan 8.380 nan 0.000 0.465 176 L N 2.415 123.673 121.223 0.059 0.000 2.410 176 L HA 0.162 4.502 4.340 0.000 0.000 0.273 176 L C -0.756 176.143 176.870 0.049 0.000 1.152 176 L CA 0.049 54.916 54.840 0.046 0.000 0.855 176 L CB 0.536 42.618 42.059 0.039 0.000 1.129 176 L HN 0.201 nan 8.230 nan 0.000 0.463 177 V N 7.021 126.964 119.914 0.048 0.000 2.448 177 V HA 0.437 4.557 4.120 0.000 0.000 0.295 177 V C 0.107 176.227 176.094 0.044 0.000 1.025 177 V CA -0.502 61.827 62.300 0.048 0.000 0.859 177 V CB 1.507 33.362 31.823 0.052 0.000 0.988 177 V HN 0.603 nan 8.190 nan 0.000 0.431 178 I N 4.224 124.817 120.570 0.039 0.000 2.354 178 I HA 0.683 4.853 4.170 0.000 0.000 0.292 178 I C 0.233 176.371 176.117 0.036 0.000 0.989 178 I CA 0.179 61.501 61.300 0.037 0.000 1.188 178 I CB 1.806 39.824 38.000 0.030 0.000 1.342 178 I HN 0.698 nan 8.210 nan 0.000 0.457 179 T N 5.293 119.870 114.554 0.038 0.000 2.665 179 T HA 0.553 4.903 4.350 0.000 0.000 0.303 179 T C -1.170 173.551 174.700 0.036 0.000 1.334 179 T CA -0.632 61.489 62.100 0.036 0.000 1.011 179 T CB 1.740 70.631 68.868 0.038 0.000 1.573 179 T HN 0.591 nan 8.240 nan 0.000 0.492 180 R N -0.115 120.405 120.500 0.033 0.000 2.867 180 R HA 0.763 5.103 4.340 0.000 0.000 0.268 180 R C -0.739 175.580 176.300 0.031 0.000 1.014 180 R CA -0.803 55.317 56.100 0.033 0.000 0.946 180 R CB 1.709 32.025 30.300 0.027 0.000 1.208 180 R HN 0.796 nan 8.270 nan 0.000 0.477 181 A N 1.418 124.255 122.820 0.029 0.000 2.566 181 A HA 0.077 4.397 4.320 0.000 0.000 0.245 181 A C 0.242 177.840 177.584 0.025 0.000 1.056 181 A CA 0.561 52.613 52.037 0.026 0.000 0.757 181 A CB 0.238 19.251 19.000 0.021 0.000 0.979 181 A HN 0.521 nan 8.150 nan 0.000 0.508 182 S N 1.040 116.756 115.700 0.027 0.000 2.632 182 S HA 0.438 4.908 4.470 0.000 0.000 0.271 182 S C 0.817 175.431 174.600 0.023 0.000 1.260 182 S CA -0.482 57.733 58.200 0.026 0.000 1.010 182 S CB 0.994 64.212 63.200 0.030 0.000 0.965 182 S HN 0.592 nan 8.310 nan 0.000 0.534 183 K N 1.123 121.536 120.400 0.020 0.000 2.353 183 K HA 0.259 4.579 4.320 0.000 0.000 0.195 183 K C 0.173 176.784 176.600 0.018 0.000 1.031 183 K CA 0.153 56.451 56.287 0.018 0.000 1.079 183 K CB 0.150 32.659 32.500 0.014 0.000 0.857 183 K HN 0.572 nan 8.250 nan 0.000 0.535 184 T N 2.739 117.305 114.554 0.020 0.000 2.908 184 T HA 0.020 4.371 4.350 0.000 0.000 0.301 184 T C 0.077 174.789 174.700 0.020 0.000 1.019 184 T CA 0.246 62.358 62.100 0.019 0.000 1.152 184 T CB 0.396 69.278 68.868 0.023 0.000 0.966 184 T HN -0.033 nan 8.240 nan 0.000 0.540 185 K N 1.963 122.371 120.400 0.013 0.000 2.098 185 K HA 0.472 4.793 4.320 0.000 0.000 0.257 185 K C 1.102 177.706 176.600 0.007 0.000 0.999 185 K CA -0.588 55.706 56.287 0.013 0.000 0.924 185 K CB 0.882 33.385 32.500 0.005 0.000 1.028 185 K HN 0.582 nan 8.250 nan 0.000 0.466 186 A N 0.704 123.530 122.820 0.010 0.000 2.169 186 A HA 0.152 4.472 4.320 0.000 0.000 0.212 186 A C 1.282 178.815 177.584 -0.085 0.000 1.153 186 A CA 1.103 53.128 52.037 -0.020 0.000 0.756 186 A CB -0.596 18.425 19.000 0.035 0.000 0.813 186 A HN 0.963 nan 8.150 nan 0.000 0.471 187 G N -1.869 106.898 108.800 -0.055 0.000 2.143 187 G HA2 -0.065 3.895 3.960 0.000 0.000 0.248 187 G HA3 -0.065 3.895 3.960 0.000 0.000 0.248 187 G C 0.119 174.970 174.900 -0.081 0.000 0.991 187 G CA 0.610 45.671 45.100 -0.065 0.000 0.689 187 G HN 1.605 nan 8.290 nan 0.000 0.522 188 V N -1.003 118.868 119.914 -0.071 0.000 3.120 188 V HA 0.805 4.925 4.120 0.000 0.000 0.303 188 V C -0.479 175.632 176.094 0.028 0.000 1.238 188 V CA 0.171 62.443 62.300 -0.047 0.000 1.008 188 V CB 2.293 34.032 31.823 -0.140 0.000 1.064 188 V HN 0.609 nan 8.190 nan 0.000 0.434 189 S N 4.354 120.080 115.700 0.044 0.000 2.537 189 S HA 0.703 5.173 4.470 0.000 0.000 0.301 189 S C -0.757 173.872 174.600 0.049 0.000 1.092 189 S CA -0.531 57.691 58.200 0.037 0.000 1.048 189 S CB 1.522 64.727 63.200 0.009 0.000 1.053 189 S HN 0.627 nan 8.310 nan 0.000 0.501 190 L N 3.395 124.597 121.223 -0.035 0.000 2.282 190 L HA 0.475 4.815 4.340 0.000 0.000 0.287 190 L C -0.770 176.017 176.870 -0.139 0.000 1.075 190 L CA 0.008 54.762 54.840 -0.142 0.000 0.839 190 L CB -0.128 41.647 42.059 -0.473 0.000 1.219 190 L HN 0.460 nan 8.230 nan 0.000 0.434 191 I N 4.378 124.923 120.570 -0.041 0.000 2.382 191 I HA 0.177 4.347 4.170 0.000 0.000 0.286 191 I C -0.074 176.058 176.117 0.024 0.000 1.002 191 I CA -0.973 60.321 61.300 -0.010 0.000 1.135 191 I CB 1.965 39.969 38.000 0.008 0.000 1.288 191 I HN 0.386 nan 8.210 nan 0.000 0.448 192 L N 7.344 128.593 121.223 0.042 0.000 2.628 192 L HA 0.243 4.583 4.340 0.000 0.000 0.274 192 L C 1.153 178.053 176.870 0.050 0.000 1.209 192 L CA 1.365 56.247 54.840 0.070 0.000 0.930 192 L CB -0.009 42.096 42.059 0.078 0.000 1.183 192 L HN 0.933 nan 8.230 nan 0.000 0.492 193 G N 2.443 111.274 108.800 0.052 0.000 2.176 193 G HA2 -0.305 3.655 3.960 0.000 0.000 0.253 193 G HA3 -0.305 3.655 3.960 0.000 0.000 0.253 193 G C 0.509 175.433 174.900 0.040 0.000 0.979 193 G CA 0.449 45.574 45.100 0.041 0.000 0.641 193 G HN 0.767 nan 8.290 nan 0.000 0.530 194 D N 0.594 121.021 120.400 0.045 0.000 3.061 194 D HA 0.047 4.687 4.640 0.000 0.000 0.243 194 D C 1.890 178.225 176.300 0.059 0.000 1.572 194 D CA 0.976 55.003 54.000 0.045 0.000 1.269 194 D CB -0.255 40.568 40.800 0.039 0.000 1.023 194 D HN 0.260 nan 8.370 nan 0.000 0.280 195 N N 0.268 119.011 118.700 0.071 0.000 2.205 195 N HA 0.058 4.798 4.740 0.000 0.000 0.201 195 N C -0.593 174.978 175.510 0.102 0.000 1.128 195 N CA -0.029 53.078 53.050 0.096 0.000 0.867 195 N CB 0.617 39.180 38.487 0.128 0.000 0.996 195 N HN 0.020 nan 8.380 nan 0.000 0.503 196 V N 1.830 121.800 119.914 0.093 0.000 2.368 196 V HA 0.145 4.265 4.120 0.000 0.000 0.266 196 V C 1.477 177.625 176.094 0.090 0.000 1.045 196 V CA -0.466 61.903 62.300 0.115 0.000 0.899 196 V CB 1.359 33.288 31.823 0.177 0.000 1.006 196 V HN 0.211 nan 8.190 nan 0.000 0.470 197 K N 3.883 124.328 120.400 0.076 0.000 2.007 197 K HA 0.186 4.506 4.320 0.000 0.000 0.206 197 K C 0.653 177.276 176.600 0.038 0.000 1.047 197 K CA 1.402 57.722 56.287 0.054 0.000 0.937 197 K CB 0.190 32.719 32.500 0.048 0.000 0.718 197 K HN 0.794 nan 8.250 nan 0.000 0.438 198 A N -0.558 122.277 122.820 0.025 0.000 2.609 198 A HA 0.737 5.057 4.320 0.000 0.000 0.291 198 A C -1.739 175.815 177.584 -0.051 0.000 1.096 198 A CA -0.406 51.627 52.037 -0.008 0.000 0.684 198 A CB 1.863 20.850 19.000 -0.023 0.000 1.282 198 A HN 0.289 nan 8.150 nan 0.000 0.412 199 A N 0.468 123.221 122.820 -0.111 0.000 2.612 199 A HA 0.937 5.257 4.320 0.000 0.000 0.293 199 A C -0.761 176.683 177.584 -0.234 0.000 1.075 199 A CA -0.359 51.513 52.037 -0.276 0.000 0.680 199 A CB 1.340 20.039 19.000 -0.501 0.000 1.279 199 A HN 1.761 nan 8.150 nan 0.000 0.411 200 R N 0.159 120.484 120.500 -0.292 0.000 2.707 200 R HA 0.835 5.175 4.340 0.000 0.000 0.272 200 R C -0.206 175.944 176.300 -0.249 0.000 1.011 200 R CA -0.405 55.571 56.100 -0.208 0.000 0.893 200 R CB 1.717 31.919 30.300 -0.162 0.000 1.233 200 R HN 1.674 nan 8.270 nan 0.000 0.464 201 G N 0.610 109.286 108.800 -0.207 0.000 2.684 201 G HA2 0.622 4.582 3.960 0.000 0.000 0.290 201 G HA3 0.622 4.582 3.960 0.000 0.000 0.290 201 G C -1.762 172.872 174.900 -0.444 0.000 1.425 201 G CA -1.089 43.793 45.100 -0.364 0.000 0.822 201 G HN 0.592 nan 8.290 nan 0.000 0.482 202 R N -0.001 120.010 120.500 -0.815 0.000 2.510 202 R HA 0.553 4.893 4.340 0.000 0.000 0.287 202 R C -1.964 173.852 176.300 -0.807 0.000 1.084 202 R CA -0.641 55.127 56.100 -0.553 0.000 0.934 202 R CB 1.074 31.192 30.300 -0.303 0.000 1.201 202 R HN 0.312 nan 8.270 nan 0.000 0.431 203 F N 2.193 122.137 119.950 -0.010 0.000 2.445 203 F HA 0.476 5.003 4.527 0.000 0.000 0.348 203 F C 0.160 175.979 175.800 0.031 0.000 1.125 203 F CA -0.601 57.410 58.000 0.019 0.000 0.983 203 F CB 2.284 41.295 39.000 0.018 0.000 1.198 203 F HN 0.317 nan 8.300 nan 0.000 0.436 204 S N 1.761 117.575 115.700 0.190 0.000 2.568 204 S HA 0.502 4.972 4.470 0.000 0.000 0.293 204 S C -0.779 174.026 174.600 0.341 0.000 1.089 204 S CA -0.366 57.932 58.200 0.163 0.000 0.945 204 S CB 0.926 64.164 63.200 0.063 0.000 1.077 204 S HN 0.610 nan 8.310 nan 0.000 0.485 205 W N 2.389 123.656 121.300 -0.056 0.000 3.127 205 W HA 0.392 5.052 4.660 0.000 0.000 0.344 205 W C 1.732 178.136 176.519 -0.192 0.000 1.151 205 W CA -0.706 56.569 57.345 -0.117 0.000 1.765 205 W CB -0.456 28.936 29.460 -0.113 0.000 1.085 205 W HN 0.689 nan 8.180 nan 0.000 0.596 206 R N 0.301 120.836 120.500 0.058 0.000 2.117 206 R HA -0.187 4.153 4.340 0.000 0.000 0.243 206 R C 1.248 177.461 176.300 -0.144 0.000 1.143 206 R CA 1.607 57.687 56.100 -0.034 0.000 0.968 206 R CB -0.206 30.093 30.300 -0.002 0.000 0.863 206 R HN 0.233 nan 8.270 nan 0.000 0.444 207 Q N -0.190 119.539 119.800 -0.118 0.000 2.189 207 Q HA 0.148 4.488 4.340 0.000 0.000 0.221 207 Q C -0.581 175.288 176.000 -0.218 0.000 0.848 207 Q CA -0.225 55.520 55.803 -0.097 0.000 1.007 207 Q CB 0.907 29.687 28.738 0.071 0.000 1.116 207 Q HN 0.023 nan 8.270 nan 0.000 0.481 208 R N 0.297 120.509 120.500 -0.481 0.000 2.474 208 R HA 0.513 4.853 4.340 0.000 0.000 0.295 208 R C -0.803 174.926 176.300 -0.951 0.000 0.980 208 R CA -0.189 55.622 56.100 -0.481 0.000 0.934 208 R CB 0.864 30.846 30.300 -0.530 0.000 1.101 208 R HN -0.039 nan 8.270 nan 0.000 0.469 209 F N -0.931 118.837 119.950 -0.304 0.000 2.588 209 F HA 0.156 4.683 4.527 0.000 0.000 0.310 209 F C 1.502 177.031 175.800 -0.451 0.000 1.082 209 F CA -0.714 56.988 58.000 -0.498 0.000 0.929 209 F CB 2.004 40.481 39.000 -0.871 0.000 1.254 209 F HN 0.525 nan 8.300 nan 0.000 0.455 210 S N 0.160 115.720 115.700 -0.234 0.000 2.436 210 S HA 0.048 4.518 4.470 0.000 0.000 0.228 210 S C 0.345 174.877 174.600 -0.115 0.000 1.014 210 S CA 0.527 58.623 58.200 -0.172 0.000 0.950 210 S CB 0.051 63.164 63.200 -0.144 0.000 0.784 210 S HN 0.597 nan 8.310 nan 0.000 0.504 211 K N -0.186 120.079 120.400 -0.225 0.000 2.550 211 K HA 0.470 4.790 4.320 0.000 0.000 0.252 211 K C -2.224 174.179 176.600 -0.330 0.000 0.943 211 K CA -0.649 55.555 56.287 -0.138 0.000 0.806 211 K CB 1.198 33.645 32.500 -0.089 0.000 1.289 211 K HN 0.135 nan 8.250 nan 0.000 0.435 212 F N 1.863 121.789 119.950 -0.039 0.000 2.402 212 F HA 0.322 4.849 4.527 0.000 0.000 0.355 212 F C 0.184 175.958 175.800 -0.045 0.000 1.123 212 F CA -0.441 57.522 58.000 -0.062 0.000 1.021 212 F CB 2.223 41.200 39.000 -0.038 0.000 1.160 212 F HN 0.223 nan 8.300 nan 0.000 0.451 213 T N 5.309 119.901 114.554 0.062 0.000 2.758 213 T HA 0.540 4.890 4.350 0.000 0.000 0.285 213 T C -0.276 174.452 174.700 0.047 0.000 0.981 213 T CA -0.466 61.660 62.100 0.044 0.000 0.965 213 T CB 0.774 69.643 68.868 0.001 0.000 0.927 213 T HN 0.134 nan 8.240 nan 0.000 0.448 214 I N 3.527 124.129 120.570 0.053 0.000 2.377 214 I HA 0.447 4.617 4.170 0.000 0.000 0.293 214 I C 0.455 176.586 176.117 0.023 0.000 0.987 214 I CA -1.032 60.293 61.300 0.042 0.000 1.185 214 I CB 1.074 39.104 38.000 0.049 0.000 1.341 214 I HN 0.776 nan 8.210 nan 0.000 0.455 226 S N -0.208 115.493 115.700 0.001 0.000 2.776 226 S HA 0.656 5.126 4.470 0.000 0.000 0.284 226 S C -0.498 174.103 174.600 0.001 0.000 1.160 226 S CA 0.482 58.683 58.200 0.001 0.000 1.051 226 S CB 0.829 64.030 63.200 0.001 0.000 1.037 226 S HN 1.425 nan 8.310 nan 0.000 0.485 227 A N 3.378 126.199 122.820 0.001 0.000 2.492 227 A HA 0.512 4.832 4.320 0.000 0.000 0.254 227 A C 1.450 179.035 177.584 0.001 0.000 1.091 227 A CA 0.264 52.301 52.037 0.001 0.000 0.768 227 A CB -0.097 18.904 19.000 0.002 0.000 1.028 227 A HN 1.111 nan 8.150 nan 0.000 0.498 228 G N 1.371 110.171 108.800 0.001 0.000 2.408 228 G HA2 0.163 4.123 3.960 0.000 0.000 0.217 228 G HA3 0.163 4.123 3.960 0.000 0.000 0.217 228 G C 0.291 175.192 174.900 0.001 0.000 1.150 228 G CA 0.648 45.749 45.100 0.001 0.000 0.776 228 G HN 0.532 nan 8.290 nan 0.000 0.542 229 L N 2.537 123.761 121.223 0.002 0.000 2.433 229 L HA 0.369 4.709 4.340 0.000 0.000 0.256 229 L C -2.043 174.828 176.870 0.002 0.000 1.063 229 L CA -1.537 53.304 54.840 0.002 0.000 0.922 229 L CB 1.695 43.755 42.059 0.002 0.000 1.238 229 L HN -0.031 nan 8.230 nan 0.000 0.466 230 P HA 0.187 nan 4.420 nan 0.000 0.272 230 P C -0.343 176.959 177.300 0.002 0.000 1.223 230 P CA -0.350 62.751 63.100 0.002 0.000 0.784 230 P CB 0.476 32.178 31.700 0.003 0.000 0.923 231 T N 1.126 115.682 114.554 0.002 0.000 2.870 231 T HA 0.308 4.658 4.350 0.000 0.000 0.300 231 T C 0.594 175.296 174.700 0.003 0.000 0.989 231 T CA -0.446 61.656 62.100 0.002 0.000 1.139 231 T CB 0.195 69.064 68.868 0.002 0.000 0.920 231 T HN 0.366 nan 8.240 nan 0.000 0.537 232 V N 0.598 120.514 119.914 0.003 0.000 2.975 232 V HA 1.030 5.150 4.120 0.000 0.000 0.318 232 V C 0.628 176.725 176.094 0.004 0.000 1.077 232 V CA 0.019 62.321 62.300 0.004 0.000 1.000 232 V CB 0.712 32.538 31.823 0.004 0.000 1.066 232 V HN 1.319 nan 8.190 nan 0.000 0.452 233 G N 0.380 109.183 108.800 0.005 0.000 2.627 233 G HA2 0.486 4.446 3.960 0.000 0.000 0.214 233 G HA3 0.486 4.446 3.960 0.000 0.000 0.214 233 G C 0.264 175.167 174.900 0.005 0.000 1.331 233 G CA -0.283 44.820 45.100 0.006 0.000 0.891 233 G HN 3.078 nan 8.290 nan 0.000 0.539 234 G N -2.028 106.776 108.800 0.005 0.000 2.312 234 G HA2 0.493 4.453 3.960 0.000 0.000 0.347 234 G HA3 0.493 4.453 3.960 0.000 0.000 0.347 234 G C -0.707 174.197 174.900 0.006 0.000 1.564 234 G CA -0.141 44.962 45.100 0.005 0.000 0.981 234 G HN 1.403 nan 8.290 nan 0.000 0.678 235 I N 1.464 122.037 120.570 0.005 0.000 2.587 235 I HA 0.385 4.555 4.170 0.000 0.000 0.284 235 I C 0.695 176.817 176.117 0.008 0.000 1.134 235 I CA 0.480 61.784 61.300 0.006 0.000 1.410 235 I CB 0.258 38.261 38.000 0.004 0.000 1.392 235 I HN 0.869 nan 8.210 nan 0.000 0.545 236 K N 5.108 125.514 120.400 0.011 0.000 2.615 236 K HA 0.905 5.225 4.320 0.000 0.000 0.291 236 K C -1.925 174.687 176.600 0.019 0.000 1.017 236 K CA -1.026 55.270 56.287 0.015 0.000 0.882 236 K CB 1.867 34.376 32.500 0.015 0.000 1.522 236 K HN 0.470 nan 8.250 nan 0.000 0.412 237 A N 1.203 124.038 122.820 0.026 0.000 2.574 237 A HA 0.582 4.902 4.320 0.000 0.000 0.297 237 A C -1.949 175.662 177.584 0.045 0.000 1.062 237 A CA -0.817 51.239 52.037 0.032 0.000 0.686 237 A CB 1.623 20.642 19.000 0.031 0.000 1.285 237 A HN 0.667 nan 8.150 nan 0.000 0.403 238 D N 0.961 121.389 120.400 0.047 0.000 2.256 238 D HA 0.528 5.168 4.640 0.000 0.000 0.240 238 D C -0.823 175.522 176.300 0.074 0.000 1.062 238 D CA 0.061 54.097 54.000 0.060 0.000 0.832 238 D CB 1.907 42.734 40.800 0.046 0.000 1.135 238 D HN 0.187 nan 8.370 nan 0.000 0.484 239 V N 2.441 122.426 119.914 0.117 0.000 2.409 239 V HA 0.402 4.522 4.120 0.000 0.000 0.291 239 V C 0.398 176.597 176.094 0.175 0.000 1.020 239 V CA -0.723 61.650 62.300 0.122 0.000 0.848 239 V CB 1.792 33.673 31.823 0.096 0.000 0.990 239 V HN 0.686 nan 8.190 nan 0.000 0.430 240 T N 0.287 114.909 114.554 0.114 0.000 2.922 240 T HA 0.467 4.817 4.350 0.000 0.000 0.285 240 T C -0.527 174.242 174.700 0.115 0.000 1.005 240 T CA -0.634 61.529 62.100 0.104 0.000 1.061 240 T CB 1.718 70.619 68.868 0.055 0.000 1.007 240 T HN 0.556 nan 8.240 nan 0.000 0.502 241 D N 1.336 121.799 120.400 0.106 0.000 2.462 241 D HA 0.234 4.874 4.640 0.000 0.000 0.249 241 D C 1.303 177.593 176.300 -0.017 0.000 1.117 241 D CA -0.569 53.469 54.000 0.063 0.000 0.900 241 D CB 0.937 41.814 40.800 0.127 0.000 1.039 241 D HN 0.605 nan 8.370 nan 0.000 0.516 242 S N 2.110 117.807 115.700 -0.005 0.000 2.507 242 S HA -0.112 4.358 4.470 0.000 0.000 0.235 242 S C 1.499 176.086 174.600 -0.022 0.000 0.988 242 S CA 0.475 58.670 58.200 -0.008 0.000 0.944 242 S CB 0.011 63.217 63.200 0.011 0.000 0.762 242 S HN 0.499 nan 8.310 nan 0.000 0.526 243 E N 0.203 120.375 120.200 -0.046 0.000 2.204 243 E HA 0.012 4.362 4.350 0.000 0.000 0.195 243 E C -0.232 176.281 176.600 -0.145 0.000 0.990 243 E CA 0.540 56.913 56.400 -0.046 0.000 0.821 243 E CB 0.077 29.741 29.700 -0.060 0.000 0.750 243 E HN 0.460 nan 8.360 nan 0.000 0.477 244 I N 1.140 121.517 120.570 -0.321 0.000 2.282 244 I HA 0.110 4.280 4.170 0.000 0.000 0.290 244 I C 1.047 177.028 176.117 -0.226 0.000 1.090 244 I CA 0.027 60.932 61.300 -0.659 0.000 1.231 244 I CB 0.504 38.039 38.000 -0.775 0.000 1.434 244 I HN -0.057 nan 8.210 nan 0.000 0.487 245 G N 6.329 115.152 108.800 0.039 0.000 3.279 245 G HA2 0.041 4.001 3.960 0.000 0.000 0.230 245 G HA3 0.041 4.001 3.960 0.000 0.000 0.230 245 G C 0.710 175.696 174.900 0.144 0.000 1.230 245 G CA -0.209 44.965 45.100 0.123 0.000 0.891 245 G HN 0.480 nan 8.290 nan 0.000 0.518 246 R N -0.571 120.004 120.500 0.126 0.000 2.686 246 R HA 0.270 4.610 4.340 0.000 0.000 0.283 246 R C -1.207 175.157 176.300 0.106 0.000 0.978 246 R CA -1.044 55.147 56.100 0.152 0.000 0.897 246 R CB 1.352 31.783 30.300 0.219 0.000 1.192 246 R HN 0.070 nan 8.270 nan 0.000 0.457 247 Y N 4.274 124.592 120.300 0.030 0.000 2.854 247 Y HA -0.045 4.505 4.550 0.000 0.000 0.372 247 Y C -0.572 175.339 175.900 0.018 0.000 1.330 247 Y CA 1.045 59.154 58.100 0.015 0.000 1.765 247 Y CB 0.153 38.624 38.460 0.017 0.000 1.277 247 Y HN 0.381 nan 8.280 nan 0.000 0.498 248 R N 7.641 127.903 120.500 -0.396 0.000 2.629 248 R HA 0.250 4.590 4.340 0.000 0.000 0.275 248 R C -2.860 173.266 176.300 -0.289 0.000 1.719 248 R CA -1.755 54.161 56.100 -0.306 0.000 1.472 248 R CB 1.024 31.217 30.300 -0.178 0.000 1.237 248 R HN 0.412 nan 8.270 nan 0.000 0.589 249 P HA 0.187 nan 4.420 nan 0.000 0.282 249 P C -1.008 176.067 177.300 -0.374 0.000 1.249 249 P CA -0.600 62.260 63.100 -0.400 0.000 0.806 249 P CB 1.540 32.997 31.700 -0.405 0.000 0.984 250 L N 3.661 124.553 121.223 -0.552 0.000 2.385 250 L HA 0.529 4.869 4.340 0.000 0.000 0.273 250 L C -0.857 175.805 176.870 -0.347 0.000 0.990 250 L CA -0.689 53.755 54.840 -0.659 0.000 0.821 250 L CB 1.302 42.595 42.059 -1.277 0.000 1.279 250 L HN 0.249 nan 8.230 nan 0.000 0.412 251 I N 6.281 126.713 120.570 -0.231 0.000 2.389 251 I HA 0.455 4.625 4.170 0.000 0.000 0.288 251 I C -0.796 175.272 176.117 -0.081 0.000 0.999 251 I CA -0.414 60.818 61.300 -0.113 0.000 1.129 251 I CB 1.559 39.515 38.000 -0.075 0.000 1.288 251 I HN 0.464 nan 8.210 nan 0.000 0.444 252 I N 6.783 127.332 120.570 -0.034 0.000 2.436 252 I HA 0.464 4.634 4.170 0.000 0.000 0.289 252 I C 0.128 176.245 176.117 0.001 0.000 1.010 252 I CA -0.818 60.475 61.300 -0.011 0.000 1.098 252 I CB 1.981 39.993 38.000 0.021 0.000 1.266 252 I HN 0.379 nan 8.210 nan 0.000 0.434 253 V N 6.547 126.459 119.914 -0.003 0.000 2.288 253 V HA 0.343 4.463 4.120 0.000 0.000 0.266 253 V C -0.013 176.080 176.094 -0.001 0.000 1.048 253 V CA -0.334 61.965 62.300 -0.002 0.000 0.842 253 V CB 0.716 32.537 31.823 -0.005 0.000 1.064 253 V HN 0.844 nan 8.190 nan 0.000 0.472 254 N N 3.843 122.543 118.700 -0.001 0.000 2.518 254 N HA 0.443 5.183 4.740 0.000 0.000 0.283 254 N C 0.781 176.284 175.510 -0.013 0.000 1.119 254 N CA 0.637 53.682 53.050 -0.008 0.000 0.983 254 N CB 1.955 40.436 38.487 -0.010 0.000 1.139 254 N HN 0.660 nan 8.380 nan 0.000 0.465 255 E N 2.411 122.600 120.200 -0.018 0.000 2.122 255 E HA -0.097 4.253 4.350 0.000 0.000 0.190 255 E C 1.848 178.435 176.600 -0.021 0.000 0.977 255 E CA 1.498 57.888 56.400 -0.018 0.000 0.820 255 E CB -1.254 28.435 29.700 -0.018 0.000 0.770 255 E HN 0.890 nan 8.360 nan 0.000 0.462 256 E N 0.093 120.275 120.200 -0.031 0.000 2.118 256 E HA 0.206 4.556 4.350 0.000 0.000 0.195 256 E C 1.758 178.344 176.600 -0.023 0.000 0.992 256 E CA 1.021 57.401 56.400 -0.033 0.000 0.804 256 E CB -1.515 28.153 29.700 -0.054 0.000 0.741 256 E HN 1.308 nan 8.360 nan 0.000 0.458 257 V N 2.168 122.069 119.914 -0.021 0.000 2.452 257 V HA 0.368 4.488 4.120 0.000 0.000 0.286 257 V C 1.342 177.432 176.094 -0.007 0.000 0.995 257 V CA 1.408 63.700 62.300 -0.013 0.000 1.116 257 V CB -0.236 31.582 31.823 -0.008 0.000 0.954 257 V HN 0.538 nan 8.190 nan 0.000 0.473 258 T N -0.012 114.539 114.554 -0.005 0.000 3.043 258 T HA 0.371 4.722 4.350 0.000 0.000 0.272 258 T C 0.524 175.224 174.700 -0.000 0.000 0.990 258 T CA 0.548 62.647 62.100 -0.002 0.000 0.897 258 T CB 0.186 69.054 68.868 -0.001 0.000 1.111 258 T HN 0.699 nan 8.240 nan 0.000 0.529 259 T N 0.869 115.422 114.554 -0.001 0.000 2.900 259 T HA 0.708 5.058 4.350 0.000 0.000 0.295 259 T C 1.238 175.939 174.700 0.002 0.000 1.044 259 T CA -0.148 61.952 62.100 0.001 0.000 0.995 259 T CB 1.810 70.677 68.868 -0.001 0.000 1.072 259 T HN 0.089 nan 8.240 nan 0.000 0.473 260 A N 1.983 124.805 122.820 0.004 0.000 1.873 260 A HA 0.094 4.414 4.320 0.000 0.000 0.215 260 A C 2.302 179.891 177.584 0.008 0.000 1.186 260 A CA 2.122 54.163 52.037 0.007 0.000 0.616 260 A CB -1.187 17.818 19.000 0.008 0.000 0.823 260 A HN 0.973 nan 8.150 nan 0.000 0.442 261 E N -0.705 119.498 120.200 0.005 0.000 2.153 261 E HA -0.017 4.333 4.350 0.000 0.000 0.194 261 E C 2.216 178.818 176.600 0.004 0.000 0.988 261 E CA 1.707 58.110 56.400 0.005 0.000 0.811 261 E CB -1.508 28.193 29.700 0.001 0.000 0.746 261 E HN 0.714 nan 8.360 nan 0.000 0.466 262 G N 0.180 108.980 108.800 0.000 0.000 2.408 262 G HA2 0.079 4.039 3.960 0.000 0.000 0.217 262 G HA3 0.079 4.039 3.960 0.000 0.000 0.217 262 G C 2.009 176.908 174.900 -0.002 0.000 1.150 262 G CA 1.575 46.672 45.100 -0.005 0.000 0.776 262 G HN 0.863 nan 8.290 nan 0.000 0.542 263 A N 1.241 124.064 122.820 0.005 0.000 1.902 263 A HA 0.279 4.599 4.320 0.000 0.000 0.217 263 A C 2.808 180.407 177.584 0.024 0.000 1.181 263 A CA 2.188 54.234 52.037 0.014 0.000 0.623 263 A CB -0.772 18.237 19.000 0.015 0.000 0.818 263 A HN 0.710 nan 8.150 nan 0.000 0.443 264 A N -0.328 122.505 122.820 0.022 0.000 1.877 264 A HA 0.011 4.331 4.320 0.000 0.000 0.216 264 A C 2.421 180.024 177.584 0.030 0.000 1.186 264 A CA 3.067 55.120 52.037 0.027 0.000 0.620 264 A CB -1.073 17.940 19.000 0.021 0.000 0.822 264 A HN 0.736 nan 8.150 nan 0.000 0.443 265 K N 0.050 120.465 120.400 0.025 0.000 2.044 265 K HA -0.211 4.109 4.320 0.000 0.000 0.210 265 K C 2.169 178.808 176.600 0.065 0.000 1.049 265 K CA 2.279 58.587 56.287 0.035 0.000 0.927 265 K CB -0.707 31.801 32.500 0.012 0.000 0.713 265 K HN 0.542 nan 8.250 nan 0.000 0.443 266 R N 0.111 120.636 120.500 0.042 0.000 2.092 266 R HA 0.007 4.347 4.340 0.000 0.000 0.231 266 R C 2.592 178.969 176.300 0.127 0.000 1.119 266 R CA 1.928 58.070 56.100 0.070 0.000 0.970 266 R CB -1.061 29.249 30.300 0.017 0.000 0.864 266 R HN 0.467 nan 8.270 nan 0.000 0.440 267 G N -0.197 108.643 108.800 0.067 0.000 2.404 267 G HA2 -0.233 3.727 3.960 0.000 0.000 0.215 267 G HA3 -0.233 3.727 3.960 0.000 0.000 0.215 267 G C 1.171 176.021 174.900 -0.084 0.000 1.174 267 G CA 0.379 45.494 45.100 0.024 0.000 0.780 267 G HN 0.310 nan 8.290 nan 0.000 0.537 268 Q N -0.728 119.060 119.800 -0.020 0.000 2.124 268 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 268 Q C 2.198 178.162 176.000 -0.059 0.000 0.977 268 Q CA 1.254 57.025 55.803 -0.052 0.000 0.850 268 Q CB -0.321 28.420 28.738 0.005 0.000 0.901 268 Q HN 0.727 nan 8.270 nan 0.000 0.429 269 W N 2.048 123.264 121.300 -0.140 0.000 2.358 269 W HA -0.212 4.448 4.660 0.000 0.000 0.303 269 W C 2.048 178.455 176.519 -0.187 0.000 1.208 269 W CA 1.759 59.028 57.345 -0.127 0.000 1.274 269 W CB 0.071 29.481 29.460 -0.082 0.000 1.138 269 W HN 0.127 nan 8.180 nan 0.000 0.515 270 E N 0.241 120.380 120.200 -0.102 0.000 2.072 270 E HA -0.223 4.127 4.350 0.000 0.000 0.191 270 E C 2.262 178.402 176.600 -0.767 0.000 0.985 270 E CA 1.855 58.045 56.400 -0.350 0.000 0.801 270 E CB -0.468 29.117 29.700 -0.191 0.000 0.750 270 E HN 0.300 nan 8.360 nan 0.000 0.452 271 R N -0.080 119.801 120.500 -1.032 0.000 2.073 271 R HA -0.167 4.173 4.340 0.000 0.000 0.234 271 R C 2.148 178.177 176.300 -0.451 0.000 1.134 271 R CA 1.612 57.124 56.100 -0.980 0.000 0.952 271 R CB -0.130 29.776 30.300 -0.658 0.000 0.850 271 R HN 0.157 nan 8.270 nan 0.000 0.433 272 Q N 0.278 119.846 119.800 -0.385 0.000 2.096 272 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 272 Q C 2.170 177.964 176.000 -0.344 0.000 0.982 272 Q CA 1.453 57.078 55.803 -0.297 0.000 0.850 272 Q CB -0.317 28.262 28.738 -0.265 0.000 0.901 272 Q HN 0.224 nan 8.270 nan 0.000 0.422 273 R N 1.129 121.309 120.500 -0.533 0.000 2.081 273 R HA -0.114 4.227 4.340 0.000 0.000 0.235 273 R C 2.482 178.614 176.300 -0.279 0.000 1.131 273 R CA 1.749 57.528 56.100 -0.534 0.000 0.960 273 R CB -0.546 29.220 30.300 -0.891 0.000 0.856 273 R HN 0.357 nan 8.270 nan 0.000 0.436 274 S N -0.251 115.324 115.700 -0.208 0.000 2.370 274 S HA -0.149 4.321 4.470 0.000 0.000 0.226 274 S C 2.053 176.634 174.600 -0.031 0.000 1.033 274 S CA 1.476 59.661 58.200 -0.025 0.000 1.011 274 S CB -0.506 62.803 63.200 0.181 0.000 0.852 274 S HN 0.369 nan 8.310 nan 0.000 0.457 275 I N 2.089 122.618 120.570 -0.068 0.000 2.179 275 I HA -0.044 4.126 4.170 0.000 0.000 0.242 275 I C 2.997 179.096 176.117 -0.031 0.000 1.088 275 I CA 1.238 62.515 61.300 -0.039 0.000 1.357 275 I CB -1.125 36.846 38.000 -0.049 0.000 1.051 275 I HN 0.506 nan 8.210 nan 0.000 0.409 276 G N 0.507 109.264 108.800 -0.072 0.000 2.422 276 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 276 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 276 G C 1.716 176.582 174.900 -0.057 0.000 1.146 276 G CA 0.619 45.681 45.100 -0.063 0.000 0.769 276 G HN 0.266 nan 8.290 nan 0.000 0.547 277 K N 0.141 120.503 120.400 -0.063 0.000 2.432 277 K HA 0.127 4.447 4.320 0.000 0.000 0.196 277 K C 2.159 178.743 176.600 -0.028 0.000 1.038 277 K CA 0.622 56.882 56.287 -0.045 0.000 0.986 277 K CB 0.132 32.609 32.500 -0.038 0.000 0.782 277 K HN 0.242 nan 8.250 nan 0.000 0.485 278 S N 0.157 115.850 115.700 -0.011 0.000 2.511 278 S HA 0.171 4.641 4.470 0.000 0.000 0.214 278 S C -0.034 174.574 174.600 0.012 0.000 0.997 278 S CA -0.236 57.974 58.200 0.016 0.000 0.908 278 S CB 0.167 63.397 63.200 0.050 0.000 0.803 278 S HN 0.250 nan 8.310 nan 0.000 0.504 282 E N 1.040 121.053 120.200 -0.311 0.000 2.224 282 E HA 0.528 4.878 4.350 0.000 0.000 0.265 282 E C -1.851 174.497 176.600 -0.419 0.000 0.878 282 E CA -0.368 55.878 56.400 -0.257 0.000 0.759 282 E CB 2.009 31.584 29.700 -0.208 0.000 1.164 282 E HN 0.582 nan 8.360 nan 0.000 0.414 283 Y N 0.985 121.195 120.300 -0.150 0.000 2.335 283 Y HA 0.281 4.831 4.550 0.000 0.000 0.338 283 Y C 0.212 175.992 175.900 -0.200 0.000 0.977 283 Y CA -0.570 57.439 58.100 -0.151 0.000 1.114 283 Y CB 2.047 40.413 38.460 -0.157 0.000 1.182 283 Y HN 0.297 nan 8.280 nan 0.000 0.463 284 T N 4.707 119.243 114.554 -0.031 0.000 2.767 284 T HA 0.559 4.909 4.350 0.000 0.000 0.284 284 T C -0.424 174.265 174.700 -0.018 0.000 0.973 284 T CA -0.632 61.432 62.100 -0.061 0.000 0.996 284 T CB 0.378 69.218 68.868 -0.047 0.000 0.927 284 T HN 0.502 nan 8.240 nan 0.000 0.456 285 V N 0.993 120.878 119.914 -0.049 0.000 3.074 285 V HA 0.754 4.874 4.120 0.000 0.000 0.314 285 V C -0.026 176.132 176.094 0.106 0.000 1.117 285 V CA -1.014 61.308 62.300 0.037 0.000 1.014 285 V CB 1.816 33.667 31.823 0.047 0.000 1.057 285 V HN 0.713 nan 8.190 nan 0.000 0.438 286 T N 2.553 117.201 114.554 0.156 0.000 2.794 286 T HA 0.646 4.996 4.350 0.000 0.000 0.296 286 T C 0.414 175.269 174.700 0.259 0.000 0.949 286 T CA 1.003 63.209 62.100 0.177 0.000 1.101 286 T CB 0.256 69.205 68.868 0.135 0.000 0.905 286 T HN 2.118 nan 8.240 nan 0.000 0.516 287 G N 2.216 111.199 108.800 0.304 0.000 2.758 287 G HA2 -0.163 3.797 3.960 0.000 0.000 0.686 287 G HA3 -0.163 3.797 3.960 0.000 0.000 0.686 287 G C -0.059 175.240 174.900 0.665 0.000 1.389 287 G CA -0.641 44.687 45.100 0.379 0.000 0.845 287 G HN 0.691 nan 8.290 nan 0.000 0.572 288 W N 0.559 122.037 121.300 0.298 0.000 2.812 288 W HA 0.256 4.916 4.660 0.000 0.000 0.263 288 W C 1.833 178.622 176.519 0.450 0.000 1.284 288 W CA 0.055 57.673 57.345 0.456 0.000 1.430 288 W CB -0.032 29.561 29.460 0.221 0.000 1.088 288 W HN 0.502 nan 8.180 nan 0.000 0.623 289 R N 0.563 121.326 120.500 0.440 0.000 2.486 289 R HA 0.431 4.771 4.340 0.000 0.000 0.286 289 R C -0.344 175.956 176.300 0.000 0.000 0.999 289 R CA -0.900 55.294 56.100 0.157 0.000 0.993 289 R CB 1.503 31.854 30.300 0.085 0.000 1.084 289 R HN -0.226 nan 8.270 nan 0.000 0.487 290 I N 4.285 124.673 120.570 -0.303 0.000 2.379 290 I HA 0.075 4.245 4.170 0.000 0.000 0.290 290 I C -1.487 174.536 176.117 -0.156 0.000 1.063 290 I CA -1.861 59.200 61.300 -0.397 0.000 1.351 290 I CB 1.204 38.794 38.000 -0.684 0.000 1.410 290 I HN 0.343 nan 8.210 nan 0.000 0.505 291 P HA -0.151 nan 4.420 nan 0.000 0.217 291 P C 1.189 178.463 177.300 -0.044 0.000 1.150 291 P CA 1.094 64.179 63.100 -0.024 0.000 0.832 291 P CB 0.188 31.897 31.700 0.015 0.000 0.787 292 Q N -0.761 119.003 119.800 -0.060 0.000 2.181 292 Q HA -0.129 4.211 4.340 0.000 0.000 0.205 292 Q C 1.915 177.876 176.000 -0.066 0.000 0.980 292 Q CA 2.457 58.226 55.803 -0.056 0.000 0.862 292 Q CB -1.187 27.515 28.738 -0.060 0.000 0.905 292 Q HN 0.407 nan 8.270 nan 0.000 0.429 293 T N -6.690 107.807 114.554 -0.096 0.000 2.955 293 T HA 0.399 4.749 4.350 0.000 0.000 0.251 293 T C 1.520 176.178 174.700 -0.071 0.000 1.002 293 T CA 0.396 62.445 62.100 -0.086 0.000 0.970 293 T CB 0.684 69.485 68.868 -0.112 0.000 1.091 293 T HN 0.331 nan 8.240 nan 0.000 0.495 294 G N 1.696 110.451 108.800 -0.075 0.000 2.205 294 G HA2 -0.275 3.685 3.960 0.000 0.000 0.261 294 G HA3 -0.275 3.685 3.960 0.000 0.000 0.261 294 G C 0.047 174.918 174.900 -0.049 0.000 0.980 294 G CA 0.435 45.506 45.100 -0.049 0.000 0.632 294 G HN 0.709 nan 8.290 nan 0.000 0.533 295 K N 0.198 120.551 120.400 -0.078 0.000 2.154 295 K HA 0.625 4.945 4.320 0.000 0.000 0.264 295 K C 1.075 177.632 176.600 -0.072 0.000 1.008 295 K CA -0.705 55.544 56.287 -0.063 0.000 0.937 295 K CB 0.800 33.259 32.500 -0.068 0.000 1.002 295 K HN 0.221 nan 8.250 nan 0.000 0.469 296 L N 2.061 123.288 121.223 0.007 0.000 2.483 296 L HA 0.007 4.347 4.340 0.000 0.000 0.276 296 L C 0.015 176.959 176.870 0.123 0.000 1.213 296 L CA -0.152 54.753 54.840 0.109 0.000 0.843 296 L CB 0.151 42.269 42.059 0.099 0.000 1.107 296 L HN 0.511 nan 8.230 nan 0.000 0.487 297 W N 2.495 123.949 121.300 0.257 0.000 2.314 297 W HA 0.001 4.661 4.660 0.000 0.000 0.339 297 W C 0.584 177.214 176.519 0.186 0.000 1.293 297 W CA 0.347 57.800 57.345 0.180 0.000 1.288 297 W CB -0.004 29.524 29.460 0.113 0.000 1.186 297 W HN 0.409 nan 8.180 nan 0.000 0.566 298 N N 3.338 122.238 118.700 0.332 0.000 2.249 298 N HA 0.381 5.121 4.740 0.000 0.000 0.296 298 N C -0.757 174.847 175.510 0.157 0.000 1.051 298 N CA -0.902 52.274 53.050 0.208 0.000 0.815 298 N CB 1.072 39.636 38.487 0.129 0.000 1.487 298 N HN 0.386 nan 8.380 nan 0.000 0.475 299 I N 0.230 120.864 120.570 0.107 0.000 2.882 299 I HA 0.363 4.533 4.170 0.000 0.000 0.286 299 I C 0.560 176.714 176.117 0.062 0.000 1.139 299 I CA -0.412 60.925 61.300 0.063 0.000 1.379 299 I CB 0.349 38.370 38.000 0.034 0.000 1.410 299 I HN 0.688 nan 8.210 nan 0.000 0.594 300 N N 1.573 120.302 118.700 0.048 0.000 2.740 300 N HA -0.175 4.565 4.740 0.000 0.000 0.248 300 N C -0.685 174.855 175.510 0.051 0.000 1.062 300 N CA 1.204 54.281 53.050 0.044 0.000 0.704 300 N CB -1.159 37.353 38.487 0.042 0.000 0.968 300 N HN 1.179 nan 8.380 nan 0.000 0.547 301 T N -2.369 112.222 114.554 0.062 0.000 2.906 301 T HA 0.656 5.006 4.350 0.000 0.000 0.295 301 T C 0.183 174.922 174.700 0.064 0.000 1.061 301 T CA -1.022 61.115 62.100 0.063 0.000 1.000 301 T CB 1.700 70.613 68.868 0.074 0.000 1.103 301 T HN 0.143 nan 8.240 nan 0.000 0.486 302 L N 2.238 123.491 121.223 0.050 0.000 2.305 302 L HA 0.690 5.030 4.340 0.000 0.000 0.281 302 L C -0.354 176.548 176.870 0.053 0.000 1.085 302 L CA -1.016 53.850 54.840 0.044 0.000 0.813 302 L CB 1.560 43.637 42.059 0.030 0.000 1.157 302 L HN 0.560 nan 8.230 nan 0.000 0.436 303 V N 6.223 126.171 119.914 0.056 0.000 2.525 303 V HA 0.475 4.595 4.120 0.000 0.000 0.299 303 V C -2.293 173.812 176.094 0.019 0.000 1.034 303 V CA -2.023 60.313 62.300 0.061 0.000 0.863 303 V CB 2.457 34.357 31.823 0.128 0.000 0.999 303 V HN 0.508 nan 8.190 nan 0.000 0.423 304 P HA 0.198 nan 4.420 nan 0.000 0.268 304 P C -1.036 176.236 177.300 -0.047 0.000 1.204 304 P CA 0.241 63.334 63.100 -0.011 0.000 0.768 304 P CB 0.746 32.442 31.700 -0.006 0.000 0.842 305 V N 5.290 125.166 119.914 -0.062 0.000 2.487 305 V HA 0.402 4.522 4.120 0.000 0.000 0.298 305 V C 0.047 176.105 176.094 -0.060 0.000 1.028 305 V CA -0.381 61.846 62.300 -0.121 0.000 0.860 305 V CB 1.585 33.320 31.823 -0.147 0.000 0.991 305 V HN 0.306 nan 8.190 nan 0.000 0.427 306 I N 4.197 124.732 120.570 -0.057 0.000 2.439 306 I HA 0.539 4.709 4.170 0.000 0.000 0.283 306 I C -0.751 175.374 176.117 0.012 0.000 1.023 306 I CA 0.159 61.450 61.300 -0.014 0.000 1.100 306 I CB 1.709 39.703 38.000 -0.009 0.000 1.238 306 I HN 0.523 nan 8.210 nan 0.000 0.445 307 D N 5.238 125.662 120.400 0.039 0.000 2.319 307 D HA 0.107 4.747 4.640 0.000 0.000 0.237 307 D C 0.851 177.181 176.300 0.050 0.000 1.353 307 D CA -0.289 53.760 54.000 0.082 0.000 0.992 307 D CB 1.160 42.076 40.800 0.194 0.000 1.368 307 D HN 0.711 nan 8.370 nan 0.000 0.564 308 E N 2.724 122.944 120.200 0.032 0.000 2.204 308 E HA -0.063 4.287 4.350 0.000 0.000 0.194 308 E C 0.877 177.484 176.600 0.012 0.000 0.989 308 E CA 0.407 56.815 56.400 0.013 0.000 0.824 308 E CB 0.321 30.027 29.700 0.010 0.000 0.756 308 E HN 0.444 nan 8.360 nan 0.000 0.477 312 L N 1.082 122.267 121.223 -0.063 0.000 2.296 312 L HA 0.618 4.958 4.340 0.000 0.000 0.286 312 L C -0.873 175.990 176.870 -0.011 0.000 1.023 312 L CA -0.719 54.100 54.840 -0.034 0.000 0.812 312 L CB 2.082 44.168 42.059 0.044 0.000 1.223 312 L HN 0.078 nan 8.230 nan 0.000 0.421 313 D N 4.096 124.485 120.400 -0.018 0.000 2.621 313 D HA 0.260 4.900 4.640 0.000 0.000 0.274 313 D C -0.962 175.333 176.300 -0.009 0.000 1.215 313 D CA -0.102 53.891 54.000 -0.012 0.000 0.810 313 D CB 0.641 41.433 40.800 -0.013 0.000 1.248 313 D HN 0.671 nan 8.370 nan 0.000 0.517 314 E N 0.048 120.244 120.200 -0.006 0.000 2.409 314 E HA 0.301 4.651 4.350 0.000 0.000 0.280 314 E C -0.825 175.775 176.600 0.001 0.000 1.079 314 E CA -0.828 55.571 56.400 -0.001 0.000 0.840 314 E CB 1.034 30.736 29.700 0.002 0.000 1.309 314 E HN 0.008 nan 8.360 nan 0.000 0.447 318 I N 5.108 125.702 120.570 0.041 0.000 2.483 318 I HA 0.159 4.329 4.170 0.000 0.000 0.291 318 I C 1.309 177.431 176.117 0.009 0.000 1.112 318 I CA 0.658 61.974 61.300 0.026 0.000 1.350 318 I CB 1.103 39.140 38.000 0.061 0.000 1.419 318 I HN 0.857 nan 8.210 nan 0.000 0.523 319 A N 5.120 127.933 122.820 -0.011 0.000 2.030 319 A HA 0.121 4.441 4.320 0.000 0.000 0.215 319 A C 0.894 178.455 177.584 -0.039 0.000 1.164 319 A CA 0.856 52.883 52.037 -0.018 0.000 0.697 319 A CB 0.117 19.104 19.000 -0.022 0.000 0.827 319 A HN 0.708 nan 8.150 nan 0.000 0.457 320 S N -1.612 114.046 115.700 -0.071 0.000 2.552 320 S HA 0.691 5.161 4.470 0.000 0.000 0.272 320 S C -1.265 173.219 174.600 -0.193 0.000 1.150 320 S CA -0.689 57.445 58.200 -0.110 0.000 0.849 320 S CB 0.775 63.913 63.200 -0.103 0.000 1.113 320 S HN 0.274 nan 8.310 nan 0.000 0.458 321 I N 1.917 122.320 120.570 -0.278 0.000 2.533 321 I HA 0.467 4.637 4.170 0.000 0.000 0.290 321 I C -1.375 174.409 176.117 -0.554 0.000 1.056 321 I CA -0.861 60.130 61.300 -0.514 0.000 1.057 321 I CB 2.020 39.545 38.000 -0.791 0.000 1.240 321 I HN 0.673 nan 8.210 nan 0.000 0.423 322 L N 7.007 127.920 121.223 -0.517 0.000 2.262 322 L HA 0.523 4.863 4.340 0.000 0.000 0.288 322 L C -1.294 175.253 176.870 -0.538 0.000 1.035 322 L CA 0.239 54.834 54.840 -0.408 0.000 0.820 322 L CB 0.249 42.171 42.059 -0.229 0.000 1.204 322 L HN 0.272 nan 8.230 nan 0.000 0.424 323 F N 4.043 123.714 119.950 -0.465 0.000 2.421 323 F HA 0.486 5.013 4.527 0.000 0.000 0.358 323 F C 0.781 176.352 175.800 -0.382 0.000 1.115 323 F CA -0.144 57.331 58.000 -0.876 0.000 1.160 323 F CB 1.116 39.023 39.000 -1.822 0.000 1.123 323 F HN 0.612 nan 8.300 nan 0.000 0.508 324 S N 2.393 118.202 115.700 0.183 0.000 2.542 324 S HA 0.690 5.160 4.470 0.000 0.000 0.293 324 S C -1.044 173.925 174.600 0.614 0.000 1.089 324 S CA -0.881 57.535 58.200 0.359 0.000 0.961 324 S CB 2.433 65.735 63.200 0.170 0.000 1.062 324 S HN 0.700 nan 8.310 nan 0.000 0.483 325 E N 0.720 121.184 120.200 0.441 0.000 2.314 325 E HA 0.565 4.915 4.350 0.000 0.000 0.272 325 E C -1.692 175.020 176.600 0.187 0.000 0.884 325 E CA -0.554 56.009 56.400 0.272 0.000 0.753 325 E CB 1.601 31.390 29.700 0.147 0.000 1.213 325 E HN 0.839 nan 8.360 nan 0.000 0.432 326 D N 1.699 122.181 120.400 0.136 0.000 3.236 326 D HA 0.202 4.842 4.640 0.000 0.000 0.325 326 D C 0.654 177.004 176.300 0.084 0.000 1.352 326 D CA 0.382 54.449 54.000 0.112 0.000 0.979 326 D CB -0.308 40.553 40.800 0.101 0.000 1.410 326 D HN 0.350 nan 8.370 nan 0.000 0.588 327 D N -0.532 119.911 120.400 0.072 0.000 2.144 327 D HA 0.079 4.719 4.640 0.000 0.000 0.199 327 D C 1.902 178.229 176.300 0.046 0.000 0.984 327 D CA 2.508 56.541 54.000 0.055 0.000 0.834 327 D CB -0.675 40.154 40.800 0.048 0.000 0.955 327 D HN 0.606 nan 8.370 nan 0.000 0.465 328 A N -0.762 122.088 122.820 0.049 0.000 2.067 328 A HA 0.514 4.834 4.320 0.000 0.000 0.219 328 A C 1.738 179.351 177.584 0.050 0.000 1.158 328 A CA 1.776 53.840 52.037 0.045 0.000 0.661 328 A CB -0.396 18.631 19.000 0.045 0.000 0.801 328 A HN 1.714 nan 8.150 nan 0.000 0.452 329 G N -1.750 107.086 108.800 0.059 0.000 2.359 329 G HA2 0.227 4.187 3.960 0.000 0.000 0.303 329 G HA3 0.227 4.187 3.960 0.000 0.000 0.303 329 G C -0.988 173.969 174.900 0.094 0.000 1.293 329 G CA -0.907 44.228 45.100 0.058 0.000 0.964 329 G HN 0.385 nan 8.290 nan 0.000 0.531 330 R N -0.508 120.050 120.500 0.096 0.000 2.297 330 R HA 0.699 5.039 4.340 0.000 0.000 0.308 330 R C -0.186 176.296 176.300 0.304 0.000 1.029 330 R CA -0.363 55.857 56.100 0.201 0.000 0.929 330 R CB 0.991 31.288 30.300 -0.006 0.000 1.046 330 R HN 0.420 nan 8.270 nan 0.000 0.461 331 L N 1.302 122.764 121.223 0.397 0.000 2.354 331 L HA 0.737 5.077 4.340 0.000 0.000 0.264 331 L C -0.576 176.434 176.870 0.234 0.000 1.008 331 L CA -1.115 53.883 54.840 0.263 0.000 0.819 331 L CB 2.241 44.381 42.059 0.135 0.000 1.339 331 L HN 0.654 nan 8.230 nan 0.000 0.420 332 A N 1.769 124.623 122.820 0.057 0.000 2.343 332 A HA 0.737 5.057 4.320 0.000 0.000 0.316 332 A C -0.985 176.410 177.584 -0.315 0.000 1.104 332 A CA -0.474 51.427 52.037 -0.227 0.000 0.768 332 A CB 1.625 20.437 19.000 -0.314 0.000 1.213 332 A HN 0.350 nan 8.150 nan 0.000 0.456 333 V N 4.746 124.447 119.914 -0.354 0.000 2.318 333 V HA 0.269 4.389 4.120 0.000 0.000 0.271 333 V C -0.436 175.439 176.094 -0.365 0.000 1.030 333 V CA -0.356 61.768 62.300 -0.293 0.000 0.844 333 V CB 0.774 32.472 31.823 -0.209 0.000 1.015 333 V HN 0.671 nan 8.190 nan 0.000 0.460 334 I N 4.005 124.363 120.570 -0.354 0.000 2.312 334 I HA 0.312 4.482 4.170 0.000 0.000 0.290 334 I C 0.515 176.539 176.117 -0.156 0.000 1.008 334 I CA 0.246 61.341 61.300 -0.341 0.000 1.226 334 I CB 1.306 39.018 38.000 -0.481 0.000 1.371 334 I HN 0.545 nan 8.210 nan 0.000 0.468 335 S N 7.056 122.670 115.700 -0.143 0.000 2.422 335 S HA 0.590 5.060 4.470 0.000 0.000 0.298 335 S C -0.317 174.263 174.600 -0.033 0.000 1.118 335 S CA -0.548 57.601 58.200 -0.084 0.000 1.083 335 S CB 0.524 63.659 63.200 -0.109 0.000 0.971 335 S HN 0.447 nan 8.310 nan 0.000 0.478 336 V N 3.822 123.754 119.914 0.029 0.000 2.667 336 V HA 0.980 5.101 4.120 0.000 0.000 0.308 336 V C -0.212 175.917 176.094 0.058 0.000 1.048 336 V CA -0.697 61.637 62.300 0.057 0.000 0.928 336 V CB 1.213 33.098 31.823 0.103 0.000 1.004 336 V HN 0.843 nan 8.190 nan 0.000 0.444 337 V N 1.171 121.113 119.914 0.047 0.000 3.078 337 V HA 0.668 4.788 4.120 0.000 0.000 0.311 337 V C -0.098 176.025 176.094 0.048 0.000 1.138 337 V CA -1.359 60.967 62.300 0.044 0.000 1.007 337 V CB 1.850 33.680 31.823 0.011 0.000 1.045 337 V HN 0.990 nan 8.190 nan 0.000 0.432 338 R N 2.588 123.118 120.500 0.050 0.000 2.458 338 R HA 0.209 4.549 4.340 0.000 0.000 0.303 338 R C -1.744 174.566 176.300 0.016 0.000 1.013 338 R CA -0.826 55.296 56.100 0.036 0.000 1.026 338 R CB 0.513 30.835 30.300 0.036 0.000 0.948 338 R HN 0.606 nan 8.270 nan 0.000 0.417 339 P HA -0.217 nan 4.420 nan 0.000 0.219 339 P C 0.442 177.743 177.300 0.001 0.000 1.146 339 P CA 1.221 64.327 63.100 0.010 0.000 0.808 339 P CB 0.145 31.854 31.700 0.014 0.000 0.779 340 D N -0.410 119.988 120.400 -0.003 0.000 2.178 340 D HA -0.061 4.579 4.640 0.000 0.000 0.202 340 D C 1.054 177.334 176.300 -0.034 0.000 0.974 340 D CA 0.501 54.493 54.000 -0.013 0.000 0.841 340 D CB -0.825 39.968 40.800 -0.012 0.000 0.953 340 D HN 0.086 nan 8.370 nan 0.000 0.478 343 D N 0.000 120.400 120.400 0.001 0.000 6.856 343 D HA 0.000 4.640 4.640 0.000 0.000 0.175 343 D CA 0.000 54.008 54.000 0.014 0.000 0.868 343 D CB 0.000 40.807 40.800 0.011 0.000 0.688 343 D HN 0.000 nan 8.370 nan 0.000 0.683