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 1mka_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDKRESYTKE DLLASGRGEL FGAKGPQLPA PNMLMMDRVV KMTETGGNFD DATA SEQUENCE KGYVEAELDI NPDLWFFGCH FIGDPVMPGC LGLDAMWQLV GFYLGWLGGE DATA SEQUENCE GKGRALGVGE VKFTGQVLPT AKKVTYRIHF KRIVNRRLIM GLADGEVLVD DATA SEQUENCE GRLIYTASDL KVGLFQDTSA F 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.994 176.094 -0.167 0.000 1.182 1 V CA 0.000 62.208 62.300 -0.153 0.000 1.235 1 V CB 0.000 31.661 31.823 -0.269 0.000 1.184 2 D N 3.329 123.693 120.400 -0.059 0.000 2.347 2 D HA 0.401 5.046 4.640 0.009 0.000 0.235 2 D C -0.020 176.261 176.300 -0.031 0.000 1.149 2 D CA 0.091 54.054 54.000 -0.061 0.000 0.850 2 D CB 1.287 42.086 40.800 -0.002 0.000 1.061 2 D HN 0.633 nan 8.370 nan 0.000 0.487 3 K N 2.882 123.168 120.400 -0.190 0.000 2.368 3 K HA 0.281 4.607 4.320 0.009 0.000 0.282 3 K C 0.492 177.185 176.600 0.156 0.000 1.035 3 K CA -0.066 56.111 56.287 -0.183 0.000 0.973 3 K CB 1.365 33.416 32.500 -0.748 0.000 0.957 3 K HN 0.169 nan 8.250 nan 0.000 0.474 4 R N 1.546 122.305 120.500 0.431 0.000 2.778 4 R HA 0.085 4.430 4.340 0.009 0.000 0.277 4 R C 0.674 177.144 176.300 0.283 0.000 0.977 4 R CA -0.607 55.589 56.100 0.160 0.000 0.950 4 R CB 1.498 31.665 30.300 -0.222 0.000 1.165 4 R HN 0.714 nan 8.270 nan 0.000 0.474 5 E N 0.447 120.725 120.200 0.130 0.000 2.371 5 E HA -0.027 4.328 4.350 0.009 0.000 0.194 5 E C -0.424 176.202 176.600 0.042 0.000 1.012 5 E CA 0.396 56.882 56.400 0.144 0.000 0.860 5 E CB 0.456 30.231 29.700 0.125 0.000 0.811 5 E HN 0.551 nan 8.360 nan 0.000 0.502 6 S N -1.417 114.218 115.700 -0.108 0.000 2.607 6 S HA 0.547 5.023 4.470 0.009 0.000 0.273 6 S C -1.174 173.205 174.600 -0.367 0.000 1.148 6 S CA -0.938 57.210 58.200 -0.087 0.000 0.833 6 S CB 1.098 64.287 63.200 -0.018 0.000 1.130 6 S HN 0.110 nan 8.310 nan 0.000 0.470 7 Y N 0.325 120.688 120.300 0.105 0.000 2.504 7 Y HA 0.589 5.144 4.550 0.010 0.000 0.344 7 Y C 0.723 176.648 175.900 0.042 0.000 1.023 7 Y CA -0.600 57.561 58.100 0.101 0.000 1.020 7 Y CB 2.324 40.874 38.460 0.151 0.000 1.282 7 Y HN 1.010 nan 8.280 nan 0.000 0.454 8 T N -2.016 112.642 114.554 0.172 0.000 2.824 8 T HA 0.232 4.588 4.350 0.009 0.000 0.277 8 T C 1.141 175.887 174.700 0.076 0.000 0.975 8 T CA -0.667 61.490 62.100 0.095 0.000 0.966 8 T CB 1.285 70.195 68.868 0.069 0.000 1.054 8 T HN 0.612 nan 8.240 nan 0.000 0.533 9 K N 0.533 120.959 120.400 0.043 0.000 2.063 9 K HA -0.129 4.196 4.320 0.009 0.000 0.208 9 K C 1.966 178.578 176.600 0.019 0.000 1.048 9 K CA 1.758 58.058 56.287 0.021 0.000 0.928 9 K CB -0.700 31.812 32.500 0.021 0.000 0.713 9 K HN 0.702 nan 8.250 nan 0.000 0.442 10 E N 0.830 121.050 120.200 0.033 0.000 2.110 10 E HA -0.154 4.202 4.350 0.009 0.000 0.193 10 E C 1.676 178.298 176.600 0.037 0.000 0.988 10 E CA 1.566 57.984 56.400 0.031 0.000 0.804 10 E CB -0.212 29.511 29.700 0.037 0.000 0.745 10 E HN 0.405 nan 8.360 nan 0.000 0.458 11 D N 0.001 120.445 120.400 0.074 0.000 2.117 11 D HA -0.104 4.541 4.640 0.009 0.000 0.198 11 D C 1.993 178.295 176.300 0.004 0.000 0.982 11 D CA 0.754 54.814 54.000 0.101 0.000 0.828 11 D CB -0.128 40.847 40.800 0.291 0.000 0.967 11 D HN 0.201 nan 8.370 nan 0.000 0.464 12 L N 0.363 121.565 121.223 -0.036 0.000 2.131 12 L HA -0.112 4.234 4.340 0.009 0.000 0.210 12 L C 2.537 179.353 176.870 -0.089 0.000 1.092 12 L CA 0.572 55.330 54.840 -0.137 0.000 0.759 12 L CB -0.346 41.611 42.059 -0.170 0.000 0.903 12 L HN 0.021 nan 8.230 nan 0.000 0.435 13 L N -0.393 120.804 121.223 -0.044 0.000 2.109 13 L HA -0.096 4.249 4.340 0.009 0.000 0.207 13 L C 2.873 179.726 176.870 -0.028 0.000 1.086 13 L CA 0.895 55.717 54.840 -0.030 0.000 0.760 13 L CB -0.606 41.446 42.059 -0.013 0.000 0.910 13 L HN 0.196 nan 8.230 nan 0.000 0.437 14 A N -0.858 121.948 122.820 -0.024 0.000 1.930 14 A HA -0.222 4.103 4.320 0.009 0.000 0.217 14 A C 2.536 180.090 177.584 -0.050 0.000 1.175 14 A CA 1.901 53.924 52.037 -0.023 0.000 0.627 14 A CB -0.657 18.339 19.000 -0.007 0.000 0.815 14 A HN 0.349 nan 8.150 nan 0.000 0.443 15 S N -0.329 115.320 115.700 -0.085 0.000 2.370 15 S HA -0.090 4.385 4.470 0.009 0.000 0.226 15 S C 2.047 176.615 174.600 -0.054 0.000 1.033 15 S CA 1.840 59.968 58.200 -0.119 0.000 1.011 15 S CB -0.732 62.397 63.200 -0.120 0.000 0.852 15 S HN 0.721 nan 8.310 nan 0.000 0.457 16 G N 0.595 109.371 108.800 -0.040 0.000 2.479 16 G HA2 -0.149 3.816 3.960 0.009 0.000 0.220 16 G HA3 -0.149 3.816 3.960 0.009 0.000 0.220 16 G C 1.505 176.400 174.900 -0.009 0.000 1.115 16 G CA 0.324 45.413 45.100 -0.018 0.000 0.757 16 G HN 0.552 nan 8.290 nan 0.000 0.560 17 R N -0.506 119.987 120.500 -0.013 0.000 2.362 17 R HA 0.269 4.614 4.340 0.009 0.000 0.227 17 R C 1.502 177.803 176.300 0.002 0.000 0.905 17 R CA 0.369 56.467 56.100 -0.004 0.000 1.067 17 R CB 0.412 30.709 30.300 -0.005 0.000 1.078 17 R HN 0.288 nan 8.270 nan 0.000 0.516 18 G N 1.862 110.660 108.800 -0.003 0.000 2.176 18 G HA2 -0.297 3.669 3.960 0.009 0.000 0.252 18 G HA3 -0.297 3.669 3.960 0.009 0.000 0.252 18 G C 0.287 175.191 174.900 0.008 0.000 1.024 18 G CA 0.345 45.451 45.100 0.010 0.000 0.755 18 G HN 0.458 nan 8.290 nan 0.000 0.507 19 E N -1.381 118.812 120.200 -0.011 0.000 2.481 19 E HA 0.329 4.684 4.350 0.009 0.000 0.198 19 E C 2.144 178.739 176.600 -0.009 0.000 1.027 19 E CA -0.103 56.297 56.400 0.000 0.000 0.900 19 E CB 0.335 30.037 29.700 0.003 0.000 0.993 19 E HN 0.417 nan 8.360 nan 0.000 0.482 20 L N -0.636 120.542 121.223 -0.075 0.000 2.265 20 L HA 0.123 4.469 4.340 0.009 0.000 0.195 20 L C 0.965 177.834 176.870 -0.001 0.000 1.083 20 L CA 1.372 56.129 54.840 -0.137 0.000 0.798 20 L CB 0.199 42.012 42.059 -0.410 0.000 0.989 20 L HN 0.017 nan 8.230 nan 0.000 0.472 21 F N 0.528 120.484 119.950 0.011 0.000 2.693 21 F HA 0.595 5.127 4.527 0.008 0.000 0.303 21 F C 1.246 177.038 175.800 -0.014 0.000 1.097 21 F CA -0.254 57.733 58.000 -0.022 0.000 1.330 21 F CB -0.856 38.106 39.000 -0.063 0.000 1.067 21 F HN 0.175 nan 8.300 nan 0.000 0.565 22 G N 0.457 109.351 108.800 0.156 0.000 2.710 22 G HA2 0.054 4.019 3.960 0.009 0.000 0.668 22 G HA3 0.054 4.019 3.960 0.009 0.000 0.668 22 G C 0.780 175.728 174.900 0.080 0.000 1.320 22 G CA -0.409 44.748 45.100 0.094 0.000 0.860 22 G HN 0.400 nan 8.290 nan 0.000 0.538 23 A N -0.668 122.185 122.820 0.054 0.000 2.119 23 A HA 0.224 4.549 4.320 0.009 0.000 0.217 23 A C 2.077 179.690 177.584 0.048 0.000 1.153 23 A CA 2.240 54.305 52.037 0.046 0.000 0.692 23 A CB -0.237 18.782 19.000 0.032 0.000 0.799 23 A HN 0.713 nan 8.150 nan 0.000 0.458 24 K N -0.195 120.232 120.400 0.046 0.000 2.356 24 K HA 0.210 4.536 4.320 0.009 0.000 0.195 24 K C 1.164 177.793 176.600 0.048 0.000 1.037 24 K CA 0.521 56.830 56.287 0.037 0.000 1.014 24 K CB 0.087 32.596 32.500 0.016 0.000 0.815 24 K HN 0.351 nan 8.250 nan 0.000 0.507 25 G N 2.494 111.343 108.800 0.081 0.000 2.599 25 G HA2 0.250 4.216 3.960 0.009 0.000 0.264 25 G HA3 0.250 4.216 3.960 0.009 0.000 0.264 25 G C -2.435 172.556 174.900 0.151 0.000 1.200 25 G CA -1.190 43.983 45.100 0.122 0.000 0.896 25 G HN -0.077 nan 8.290 nan 0.000 0.536 26 P HA 0.193 nan 4.420 nan 0.000 0.276 26 P C -0.932 176.480 177.300 0.185 0.000 1.252 26 P CA -0.190 63.013 63.100 0.171 0.000 0.802 26 P CB 1.288 33.092 31.700 0.173 0.000 1.035 27 Q N 0.314 120.194 119.800 0.132 0.000 2.306 27 Q HA 0.522 4.867 4.340 0.009 0.000 0.265 27 Q C -0.301 175.761 176.000 0.103 0.000 1.022 27 Q CA -0.956 54.903 55.803 0.093 0.000 0.853 27 Q CB 1.940 30.712 28.738 0.057 0.000 1.327 27 Q HN 0.389 nan 8.270 nan 0.000 0.449 28 L N 2.398 123.666 121.223 0.076 0.000 2.421 28 L HA 0.446 4.792 4.340 0.009 0.000 0.263 28 L C -2.085 174.796 176.870 0.018 0.000 1.122 28 L CA -1.936 52.932 54.840 0.047 0.000 0.804 28 L CB 0.772 42.811 42.059 -0.034 0.000 1.150 28 L HN 0.357 nan 8.230 nan 0.000 0.457 29 P HA 0.147 nan 4.420 nan 0.000 0.272 29 P C -1.131 176.165 177.300 -0.007 0.000 1.240 29 P CA -0.238 62.867 63.100 0.009 0.000 0.791 29 P CB 0.733 32.443 31.700 0.017 0.000 0.978 30 A N 2.312 125.126 122.820 -0.010 0.000 2.269 30 A HA 0.685 5.011 4.320 0.009 0.000 0.327 30 A C -2.450 175.123 177.584 -0.019 0.000 1.112 30 A CA -1.928 50.099 52.037 -0.018 0.000 0.865 30 A CB -0.525 18.462 19.000 -0.022 0.000 1.227 30 A HN 0.359 nan 8.150 nan 0.000 0.498 31 P HA 0.092 nan 4.420 nan 0.000 0.269 31 P C -0.207 177.041 177.300 -0.087 0.000 1.209 31 P CA -0.038 63.047 63.100 -0.026 0.000 0.776 31 P CB 0.386 32.073 31.700 -0.022 0.000 0.876 32 N N 1.871 120.473 118.700 -0.164 0.000 2.322 32 N HA 0.071 4.817 4.740 0.009 0.000 0.216 32 N C 0.693 176.238 175.510 0.059 0.000 1.144 32 N CA 0.277 53.240 53.050 -0.145 0.000 0.830 32 N CB -0.075 38.023 38.487 -0.649 0.000 1.034 32 N HN 0.355 nan 8.380 nan 0.000 0.484 33 M N -0.004 119.619 119.600 0.039 0.000 2.510 33 M HA 0.146 4.632 4.480 0.009 0.000 0.256 33 M C 0.328 176.677 176.300 0.082 0.000 1.132 33 M CA -0.204 55.150 55.300 0.091 0.000 1.105 33 M CB -0.503 32.124 32.600 0.044 0.000 1.375 33 M HN 0.050 nan 8.290 nan 0.000 0.477 34 L N 1.775 123.032 121.223 0.057 0.000 2.534 34 L HA 0.005 4.351 4.340 0.009 0.000 0.271 34 L C 0.542 177.444 176.870 0.054 0.000 1.178 34 L CA 0.698 55.553 54.840 0.024 0.000 0.907 34 L CB 0.354 42.416 42.059 0.004 0.000 1.164 34 L HN 0.135 nan 8.230 nan 0.000 0.482 35 M N 6.829 126.429 119.600 0.000 0.000 2.560 35 M HA 0.241 4.726 4.480 0.009 0.000 0.297 35 M C -0.586 175.730 176.300 0.026 0.000 1.201 35 M CA 0.238 55.546 55.300 0.014 0.000 0.973 35 M CB -0.421 32.150 32.600 -0.048 0.000 1.401 35 M HN 0.705 nan 8.290 nan 0.000 0.497 36 M N -2.624 116.982 119.600 0.010 0.000 2.520 36 M HA 0.468 4.954 4.480 0.009 0.000 0.283 36 M C -1.076 175.241 176.300 0.028 0.000 1.237 36 M CA -0.275 55.062 55.300 0.062 0.000 0.885 36 M CB 1.712 34.306 32.600 -0.010 0.000 1.727 36 M HN -0.229 nan 8.290 nan 0.000 0.468 37 D N 1.162 121.592 120.400 0.049 0.000 2.338 37 D HA 0.193 4.839 4.640 0.009 0.000 0.208 37 D C 0.280 176.589 176.300 0.016 0.000 0.997 37 D CA 0.770 54.787 54.000 0.029 0.000 0.880 37 D CB 0.931 41.755 40.800 0.040 0.000 0.980 37 D HN 0.719 nan 8.370 nan 0.000 0.509 38 R N -1.042 119.470 120.500 0.020 0.000 2.690 38 R HA 0.494 4.840 4.340 0.009 0.000 0.269 38 R C -1.773 174.545 176.300 0.030 0.000 1.037 38 R CA -0.739 55.377 56.100 0.027 0.000 0.877 38 R CB 1.068 31.393 30.300 0.042 0.000 1.255 38 R HN -0.280 nan 8.270 nan 0.000 0.467 39 V N 2.751 122.703 119.914 0.062 0.000 2.328 39 V HA 0.131 4.257 4.120 0.009 0.000 0.278 39 V C 1.295 177.446 176.094 0.095 0.000 1.021 39 V CA -0.350 61.998 62.300 0.080 0.000 0.838 39 V CB 1.392 33.304 31.823 0.149 0.000 0.999 39 V HN 0.729 nan 8.190 nan 0.000 0.447 40 V N 2.028 121.981 119.914 0.065 0.000 2.951 40 V HA 0.301 4.427 4.120 0.009 0.000 0.255 40 V C 0.645 176.785 176.094 0.077 0.000 1.088 40 V CA 1.000 63.338 62.300 0.063 0.000 1.109 40 V CB -0.395 31.459 31.823 0.053 0.000 0.724 40 V HN 0.737 nan 8.190 nan 0.000 0.471 41 K N 0.030 120.480 120.400 0.085 0.000 2.569 41 K HA 0.630 4.956 4.320 0.009 0.000 0.259 41 K C -1.713 174.936 176.600 0.082 0.000 0.932 41 K CA -0.589 55.767 56.287 0.115 0.000 0.833 41 K CB 2.020 34.639 32.500 0.198 0.000 1.340 41 K HN 0.264 nan 8.250 nan 0.000 0.429 42 M N 3.377 123.014 119.600 0.061 0.000 2.224 42 M HA 0.266 4.752 4.480 0.009 0.000 0.281 42 M C -1.121 175.200 176.300 0.035 0.000 1.025 42 M CA -0.714 54.529 55.300 -0.095 0.000 0.954 42 M CB 2.311 34.588 32.600 -0.538 0.000 1.639 42 M HN 0.811 nan 8.290 nan 0.000 0.461 43 T N -1.833 112.849 114.554 0.212 0.000 2.903 43 T HA 0.474 4.830 4.350 0.009 0.000 0.299 43 T C 0.316 175.299 174.700 0.471 0.000 1.093 43 T CA -0.878 61.437 62.100 0.360 0.000 1.002 43 T CB 2.126 71.170 68.868 0.292 0.000 1.127 43 T HN 0.671 nan 8.240 nan 0.000 0.488 44 E N 0.708 121.183 120.200 0.459 0.000 2.216 44 E HA 0.065 4.420 4.350 0.009 0.000 0.192 44 E C 1.077 177.854 176.600 0.295 0.000 0.988 44 E CA 0.916 57.554 56.400 0.396 0.000 0.834 44 E CB 0.192 30.036 29.700 0.240 0.000 0.772 44 E HN 0.864 nan 8.360 nan 0.000 0.479 45 T N -2.490 112.212 114.554 0.246 0.000 2.844 45 T HA 0.662 5.018 4.350 0.009 0.000 0.274 45 T C 0.696 175.519 174.700 0.205 0.000 0.991 45 T CA -0.350 61.867 62.100 0.195 0.000 0.983 45 T CB 1.787 70.736 68.868 0.135 0.000 1.310 45 T HN 0.222 nan 8.240 nan 0.000 0.596 46 G N -1.200 107.691 108.800 0.151 0.000 2.728 46 G HA2 0.405 4.370 3.960 0.009 0.000 0.294 46 G HA3 0.405 4.370 3.960 0.009 0.000 0.294 46 G C 0.360 175.365 174.900 0.174 0.000 1.342 46 G CA 0.068 45.230 45.100 0.104 0.000 0.866 46 G HN 2.776 nan 8.290 nan 0.000 0.534 47 G N -1.467 107.395 108.800 0.103 0.000 2.795 47 G HA2 0.081 4.046 3.960 0.009 0.000 0.664 47 G HA3 0.081 4.046 3.960 0.009 0.000 0.664 47 G C 0.564 175.534 174.900 0.118 0.000 1.381 47 G CA 0.594 45.911 45.100 0.362 0.000 0.853 47 G HN 1.771 nan 8.290 nan 0.000 0.545 48 N N -0.599 118.050 118.700 -0.085 0.000 2.443 48 N HA -0.008 4.737 4.740 0.009 0.000 0.184 48 N C 1.436 176.524 175.510 -0.703 0.000 1.037 48 N CA 1.662 54.341 53.050 -0.617 0.000 0.896 48 N CB -0.252 37.557 38.487 -1.130 0.000 0.959 48 N HN 0.469 nan 8.380 nan 0.000 0.442 49 F N -0.697 119.305 119.950 0.086 0.000 2.688 49 F HA 0.221 4.754 4.527 0.009 0.000 0.310 49 F C 0.501 176.359 175.800 0.096 0.000 1.098 49 F CA -0.813 57.235 58.000 0.079 0.000 1.228 49 F CB -0.031 39.024 39.000 0.092 0.000 1.042 49 F HN -0.178 nan 8.300 nan 0.000 0.557 50 D N 1.232 121.750 120.400 0.196 0.000 2.837 50 D HA -0.232 4.413 4.640 0.009 0.000 0.230 50 D C 0.689 177.115 176.300 0.209 0.000 1.152 50 D CA 1.008 55.108 54.000 0.167 0.000 0.736 50 D CB -0.592 40.276 40.800 0.113 0.000 1.084 50 D HN 0.376 nan 8.370 nan 0.000 0.429 51 K N -0.557 120.013 120.400 0.284 0.000 2.506 51 K HA 0.494 4.819 4.320 0.009 0.000 0.204 51 K C 0.404 177.190 176.600 0.310 0.000 1.045 51 K CA 0.276 56.727 56.287 0.272 0.000 1.074 51 K CB 1.473 34.135 32.500 0.270 0.000 0.842 51 K HN 0.241 nan 8.250 nan 0.000 0.514 52 G N 1.299 110.305 108.800 0.343 0.000 2.435 52 G HA2 -0.007 3.959 3.960 0.009 0.000 0.603 52 G HA3 -0.007 3.959 3.960 0.009 0.000 0.603 52 G C -2.346 172.816 174.900 0.437 0.000 1.496 52 G CA -0.995 44.318 45.100 0.354 0.000 0.896 52 G HN 0.060 nan 8.290 nan 0.000 0.657 53 Y N 0.601 121.017 120.300 0.193 0.000 2.513 53 Y HA 0.695 5.251 4.550 0.010 0.000 0.340 53 Y C -1.052 174.888 175.900 0.067 0.000 1.055 53 Y CA -0.870 57.290 58.100 0.100 0.000 1.020 53 Y CB 2.345 40.857 38.460 0.086 0.000 1.301 53 Y HN 0.860 nan 8.280 nan 0.000 0.453 54 V N 5.170 124.684 119.914 -0.668 0.000 2.733 54 V HA 0.433 4.559 4.120 0.009 0.000 0.306 54 V C -1.185 174.467 176.094 -0.736 0.000 1.084 54 V CA -0.889 61.138 62.300 -0.456 0.000 0.905 54 V CB 1.905 33.651 31.823 -0.128 0.000 1.010 54 V HN 0.753 nan 8.190 nan 0.000 0.424 55 E N 2.851 122.801 120.200 -0.417 0.000 2.234 55 E HA 0.825 5.181 4.350 0.009 0.000 0.266 55 E C -0.831 175.738 176.600 -0.051 0.000 0.877 55 E CA -0.419 55.838 56.400 -0.237 0.000 0.758 55 E CB 2.073 31.742 29.700 -0.052 0.000 1.170 55 E HN 0.953 nan 8.360 nan 0.000 0.415 56 A N 3.963 126.794 122.820 0.018 0.000 2.532 56 A HA 0.725 5.051 4.320 0.009 0.000 0.290 56 A C -1.202 176.452 177.584 0.116 0.000 1.143 56 A CA -0.731 51.358 52.037 0.086 0.000 0.728 56 A CB 1.616 20.675 19.000 0.098 0.000 1.317 56 A HN 0.684 nan 8.150 nan 0.000 0.414 57 E N -0.617 119.643 120.200 0.100 0.000 2.367 57 E HA 0.561 4.916 4.350 0.009 0.000 0.273 57 E C -1.908 174.735 176.600 0.073 0.000 0.903 57 E CA -0.787 55.627 56.400 0.023 0.000 0.764 57 E CB 2.704 32.400 29.700 -0.007 0.000 1.252 57 E HN 0.449 nan 8.360 nan 0.000 0.446 58 L N 1.827 123.058 121.223 0.015 0.000 2.376 58 L HA 0.415 4.761 4.340 0.009 0.000 0.275 58 L C -1.404 175.479 176.870 0.022 0.000 0.987 58 L CA -0.489 54.392 54.840 0.068 0.000 0.828 58 L CB 1.499 43.639 42.059 0.136 0.000 1.249 58 L HN 0.372 nan 8.230 nan 0.000 0.409 59 D N 5.567 125.991 120.400 0.041 0.000 2.308 59 D HA 0.319 4.964 4.640 0.009 0.000 0.251 59 D C -0.121 176.217 176.300 0.063 0.000 1.127 59 D CA 0.139 54.160 54.000 0.035 0.000 0.876 59 D CB 1.591 42.410 40.800 0.032 0.000 1.176 59 D HN 0.304 nan 8.370 nan 0.000 0.446 60 I N 2.286 122.897 120.570 0.069 0.000 2.392 60 I HA 0.260 4.436 4.170 0.009 0.000 0.295 60 I C 0.230 176.413 176.117 0.111 0.000 0.985 60 I CA -0.675 60.705 61.300 0.133 0.000 1.221 60 I CB 1.116 39.208 38.000 0.153 0.000 1.366 60 I HN 0.403 nan 8.210 nan 0.000 0.467 61 N N 5.255 124.047 118.700 0.152 0.000 2.331 61 N HA 0.488 5.233 4.740 0.009 0.000 0.280 61 N C -2.777 172.813 175.510 0.134 0.000 1.155 61 N CA -1.440 51.663 53.050 0.087 0.000 0.822 61 N CB 1.788 40.303 38.487 0.047 0.000 1.619 61 N HN 0.044 nan 8.380 nan 0.000 0.476 62 P HA -0.061 nan 4.420 nan 0.000 0.223 62 P C -0.226 177.116 177.300 0.069 0.000 1.144 62 P CA 1.004 64.064 63.100 -0.066 0.000 0.783 62 P CB 0.152 31.787 31.700 -0.107 0.000 0.771 63 D N -1.192 119.247 120.400 0.064 0.000 2.340 63 D HA 0.048 4.694 4.640 0.009 0.000 0.220 63 D C 0.753 177.046 176.300 -0.011 0.000 1.039 63 D CA 0.146 54.170 54.000 0.039 0.000 0.866 63 D CB -0.062 40.749 40.800 0.020 0.000 0.913 63 D HN 0.229 nan 8.370 nan 0.000 0.523 64 L N 2.494 123.663 121.223 -0.091 0.000 2.578 64 L HA -0.074 4.272 4.340 0.009 0.000 0.279 64 L C 2.180 178.674 176.870 -0.626 0.000 1.227 64 L CA -0.541 54.007 54.840 -0.488 0.000 0.900 64 L CB 0.506 41.941 42.059 -1.039 0.000 1.144 64 L HN 0.249 nan 8.230 nan 0.000 0.496 65 W N 4.352 125.348 121.300 -0.506 0.000 2.290 65 W HA -0.323 4.341 4.660 0.007 0.000 0.318 65 W C 1.783 178.145 176.519 -0.262 0.000 1.248 65 W CA 1.504 58.670 57.345 -0.298 0.000 1.263 65 W CB -1.341 28.017 29.460 -0.169 0.000 1.147 65 W HN 0.652 nan 8.180 nan 0.000 0.494 66 F N -1.226 118.020 119.950 -1.173 0.000 2.333 66 F HA 0.020 4.554 4.527 0.011 0.000 0.300 66 F C 1.820 177.321 175.800 -0.499 0.000 1.083 66 F CA 0.172 57.489 58.000 -1.139 0.000 1.395 66 F CB -2.063 35.942 39.000 -1.657 0.000 1.056 66 F HN -0.286 nan 8.300 nan 0.000 0.529 67 F N 1.789 121.614 119.950 -0.208 0.000 2.293 67 F HA 0.166 4.699 4.527 0.010 0.000 0.300 67 F C 2.561 178.361 175.800 0.000 0.000 1.086 67 F CA 0.647 58.631 58.000 -0.027 0.000 1.375 67 F CB -1.251 37.697 39.000 -0.086 0.000 1.045 67 F HN 0.154 nan 8.300 nan 0.000 0.516 68 G N -1.252 107.644 108.800 0.161 0.000 2.511 68 G HA2 -0.160 3.806 3.960 0.009 0.000 0.217 68 G HA3 -0.160 3.806 3.960 0.009 0.000 0.217 68 G C 1.352 176.338 174.900 0.143 0.000 1.133 68 G CA 1.062 46.246 45.100 0.141 0.000 0.792 68 G HN 0.536 nan 8.290 nan 0.000 0.539 69 C N -3.314 116.075 119.300 0.149 0.000 3.580 69 C HA 0.488 4.953 4.460 0.009 0.000 0.337 69 C C 0.611 175.665 174.990 0.106 0.000 1.412 69 C CA -0.835 58.270 59.018 0.144 0.000 1.797 69 C CB -0.799 27.047 27.740 0.178 0.000 2.470 69 C HN 0.299 nan 8.230 nan 0.000 0.691 70 H N 0.550 119.581 119.070 -0.066 0.000 2.541 70 H HA 0.639 5.200 4.556 0.007 0.000 0.246 70 H C -1.001 174.176 175.328 -0.252 0.000 1.341 70 H CA -0.324 55.506 56.048 -0.363 0.000 1.469 70 H CB -0.177 29.334 29.762 -0.417 0.000 1.472 70 H HN 0.339 nan 8.280 nan 0.000 0.503 71 F N 1.549 121.563 119.950 0.108 0.000 2.613 71 F HA 0.389 4.920 4.527 0.006 0.000 0.342 71 F C 0.337 176.168 175.800 0.052 0.000 1.066 71 F CA -1.244 56.761 58.000 0.009 0.000 1.002 71 F CB 0.998 39.961 39.000 -0.062 0.000 1.319 71 F HN 0.151 nan 8.300 nan 0.000 0.495 72 I N 1.870 122.588 120.570 0.246 0.000 2.581 72 I HA 0.212 4.387 4.170 0.009 0.000 0.285 72 I C 1.001 177.189 176.117 0.120 0.000 1.129 72 I CA 0.757 62.146 61.300 0.149 0.000 1.397 72 I CB -0.352 37.714 38.000 0.109 0.000 1.399 72 I HN 0.909 nan 8.210 nan 0.000 0.537 73 G N 4.836 113.695 108.800 0.099 0.000 2.159 73 G HA2 -0.278 3.688 3.960 0.009 0.000 0.256 73 G HA3 -0.278 3.688 3.960 0.009 0.000 0.256 73 G C 0.050 174.992 174.900 0.070 0.000 0.977 73 G CA 0.278 45.416 45.100 0.064 0.000 0.652 73 G HN 0.753 nan 8.290 nan 0.000 0.531 74 D N 0.000 120.480 120.400 0.133 0.000 3.118 74 D HA 0.302 4.947 4.640 0.009 0.000 0.259 74 D C -2.408 174.052 176.300 0.267 0.000 1.292 74 D CA -0.898 53.197 54.000 0.158 0.000 0.784 74 D CB 1.119 41.990 40.800 0.118 0.000 1.413 74 D HN 0.189 nan 8.370 nan 0.000 0.583 75 P HA 0.183 nan 4.420 nan 0.000 0.267 75 P C -0.605 176.865 177.300 0.283 0.000 1.209 75 P CA -0.258 62.990 63.100 0.247 0.000 0.763 75 P CB 1.674 33.422 31.700 0.079 0.000 0.816 76 V N 5.342 125.502 119.914 0.409 0.000 2.789 76 V HA 0.228 4.354 4.120 0.009 0.000 0.300 76 V C -0.353 175.850 176.094 0.181 0.000 1.184 76 V CA -1.011 61.487 62.300 0.330 0.000 0.930 76 V CB 2.036 34.004 31.823 0.242 0.000 1.041 76 V HN 0.569 nan 8.190 nan 0.000 0.430 77 M N 8.825 128.476 119.600 0.085 0.000 2.284 77 M HA 0.317 4.803 4.480 0.009 0.000 0.351 77 M C -2.233 173.711 176.300 -0.594 0.000 1.443 77 M CA -0.607 54.382 55.300 -0.519 0.000 1.031 77 M CB 0.891 33.139 32.600 -0.587 0.000 1.893 77 M HN 0.485 nan 8.290 nan 0.000 0.456 78 P HA 0.051 nan 4.420 nan 0.000 0.264 78 P C 0.357 177.290 177.300 -0.611 0.000 1.193 78 P CA 0.169 62.722 63.100 -0.912 0.000 0.763 78 P CB 0.622 31.703 31.700 -1.032 0.000 0.810 79 G N 2.289 110.708 108.800 -0.635 0.000 2.422 79 G HA2 -0.304 3.662 3.960 0.009 0.000 0.218 79 G HA3 -0.304 3.662 3.960 0.009 0.000 0.218 79 G C 1.590 176.206 174.900 -0.473 0.000 1.146 79 G CA 0.861 45.366 45.100 -0.993 0.000 0.769 79 G HN 0.682 nan 8.290 nan 0.000 0.547 80 C N 0.124 119.270 119.300 -0.257 0.000 2.411 80 C HA 0.125 4.590 4.460 0.009 0.000 0.279 80 C C 2.696 177.632 174.990 -0.089 0.000 1.288 80 C CA 0.553 59.527 59.018 -0.074 0.000 1.764 80 C CB -1.325 26.400 27.740 -0.026 0.000 1.974 80 C HN 0.311 nan 8.230 nan 0.000 0.498 81 L N 1.330 122.438 121.223 -0.193 0.000 2.156 81 L HA 0.115 4.461 4.340 0.009 0.000 0.208 81 L C 3.060 179.864 176.870 -0.110 0.000 1.095 81 L CA 1.424 56.162 54.840 -0.170 0.000 0.770 81 L CB -1.053 40.802 42.059 -0.340 0.000 0.914 81 L HN 0.555 nan 8.230 nan 0.000 0.439 82 G N 0.213 108.984 108.800 -0.049 0.000 2.408 82 G HA2 -0.242 3.723 3.960 0.009 0.000 0.217 82 G HA3 -0.242 3.723 3.960 0.009 0.000 0.217 82 G C 1.558 176.496 174.900 0.064 0.000 1.150 82 G CA 0.405 45.600 45.100 0.158 0.000 0.776 82 G HN 0.192 nan 8.290 nan 0.000 0.542 83 L N 1.022 122.236 121.223 -0.015 0.000 2.046 83 L HA 0.017 4.363 4.340 0.009 0.000 0.208 83 L C 2.078 178.742 176.870 -0.345 0.000 1.077 83 L CA 2.428 57.129 54.840 -0.232 0.000 0.747 83 L CB -0.759 41.135 42.059 -0.275 0.000 0.896 83 L HN 0.219 nan 8.230 nan 0.000 0.432 84 D N -0.814 119.525 120.400 -0.102 0.000 2.144 84 D HA -0.138 4.508 4.640 0.009 0.000 0.199 84 D C 2.196 178.489 176.300 -0.012 0.000 0.984 84 D CA 1.222 55.286 54.000 0.108 0.000 0.834 84 D CB 0.018 40.909 40.800 0.151 0.000 0.955 84 D HN 0.482 nan 8.370 nan 0.000 0.465 85 A N 0.001 122.709 122.820 -0.187 0.000 1.940 85 A HA -0.215 4.110 4.320 0.009 0.000 0.219 85 A C 2.205 179.549 177.584 -0.400 0.000 1.176 85 A CA 1.432 53.220 52.037 -0.415 0.000 0.631 85 A CB -0.565 17.891 19.000 -0.906 0.000 0.814 85 A HN 0.271 nan 8.150 nan 0.000 0.446 86 M N -2.035 117.360 119.600 -0.341 0.000 2.132 86 M HA -0.156 4.329 4.480 0.009 0.000 0.263 86 M C 2.167 178.397 176.300 -0.117 0.000 1.065 86 M CA 1.184 56.325 55.300 -0.265 0.000 1.122 86 M CB -0.345 32.086 32.600 -0.283 0.000 1.365 86 M HN 0.640 nan 8.290 nan 0.000 0.411 87 W N 1.267 122.520 121.300 -0.078 0.000 2.381 87 W HA -0.128 4.533 4.660 0.002 0.000 0.301 87 W C 2.343 178.858 176.519 -0.008 0.000 1.205 87 W CA 1.072 58.397 57.345 -0.032 0.000 1.285 87 W CB -1.097 28.351 29.460 -0.020 0.000 1.133 87 W HN 0.394 nan 8.180 nan 0.000 0.521 88 Q N -0.029 119.881 119.800 0.184 0.000 2.096 88 Q HA -0.198 4.147 4.340 0.009 0.000 0.204 88 Q C 2.335 178.409 176.000 0.123 0.000 0.982 88 Q CA 1.674 57.541 55.803 0.108 0.000 0.850 88 Q CB -0.740 27.995 28.738 -0.006 0.000 0.901 88 Q HN 0.282 nan 8.270 nan 0.000 0.422 89 L N -0.252 120.997 121.223 0.045 0.000 2.093 89 L HA -0.167 4.178 4.340 0.009 0.000 0.208 89 L C 2.335 179.373 176.870 0.281 0.000 1.085 89 L CA 0.612 55.516 54.840 0.107 0.000 0.755 89 L CB -0.381 41.656 42.059 -0.038 0.000 0.904 89 L HN 0.094 nan 8.230 nan 0.000 0.435 90 V N 0.152 120.206 119.914 0.232 0.000 2.295 90 V HA -0.219 3.906 4.120 0.009 0.000 0.246 90 V C 2.608 178.952 176.094 0.417 0.000 1.049 90 V CA 2.094 64.613 62.300 0.365 0.000 1.024 90 V CB -1.257 30.699 31.823 0.221 0.000 0.648 90 V HN 0.567 nan 8.190 nan 0.000 0.447 91 G N -1.153 107.838 108.800 0.319 0.000 2.422 91 G HA2 -0.296 3.670 3.960 0.009 0.000 0.218 91 G HA3 -0.296 3.670 3.960 0.009 0.000 0.218 91 G C 1.556 176.653 174.900 0.328 0.000 1.146 91 G CA 0.863 46.129 45.100 0.276 0.000 0.769 91 G HN 0.460 nan 8.290 nan 0.000 0.547 92 F N 0.289 120.367 119.950 0.213 0.000 2.134 92 F HA -0.065 4.467 4.527 0.009 0.000 0.299 92 F C 2.306 178.286 175.800 0.300 0.000 1.097 92 F CA 1.281 59.430 58.000 0.248 0.000 1.264 92 F CB -0.375 38.709 39.000 0.140 0.000 1.001 92 F HN 0.213 nan 8.300 nan 0.000 0.479 93 Y N 0.558 120.977 120.300 0.198 0.000 2.145 93 Y HA -0.242 4.314 4.550 0.010 0.000 0.286 93 Y C 2.148 178.056 175.900 0.013 0.000 1.145 93 Y CA 2.006 60.134 58.100 0.047 0.000 1.148 93 Y CB -0.501 37.994 38.460 0.060 0.000 0.981 93 Y HN 0.067 nan 8.280 nan 0.000 0.507 94 L N -0.826 120.510 121.223 0.188 0.000 2.079 94 L HA -0.224 4.122 4.340 0.009 0.000 0.210 94 L C 2.658 179.450 176.870 -0.129 0.000 1.081 94 L CA 1.392 56.253 54.840 0.035 0.000 0.752 94 L CB -1.236 40.873 42.059 0.084 0.000 0.896 94 L HN 0.406 nan 8.230 nan 0.000 0.433 95 G N -1.091 107.618 108.800 -0.152 0.000 2.421 95 G HA2 -0.295 3.670 3.960 0.009 0.000 0.217 95 G HA3 -0.295 3.670 3.960 0.009 0.000 0.217 95 G C 1.280 175.606 174.900 -0.957 0.000 1.143 95 G CA 0.269 45.129 45.100 -0.399 0.000 0.784 95 G HN 0.491 nan 8.290 nan 0.000 0.541 96 W N 1.168 121.823 121.300 -1.075 0.000 2.363 96 W HA 0.069 4.735 4.660 0.009 0.000 0.296 96 W C 1.889 177.993 176.519 -0.692 0.000 1.212 96 W CA 0.809 57.549 57.345 -1.009 0.000 1.260 96 W CB -0.087 28.983 29.460 -0.650 0.000 1.131 96 W HN 0.082 nan 8.180 nan 0.000 0.530 97 L N 0.676 121.631 121.223 -0.446 0.000 2.610 97 L HA 0.166 4.512 4.340 0.009 0.000 0.232 97 L C 1.869 178.492 176.870 -0.412 0.000 1.149 97 L CA 0.930 55.485 54.840 -0.474 0.000 0.872 97 L CB -1.004 40.860 42.059 -0.326 0.000 0.992 97 L HN 0.350 nan 8.230 nan 0.000 0.447 98 G N -0.458 108.076 108.800 -0.443 0.000 2.159 98 G HA2 -0.196 3.769 3.960 0.009 0.000 0.227 98 G HA3 -0.196 3.769 3.960 0.009 0.000 0.227 98 G C 0.536 175.289 174.900 -0.244 0.000 0.986 98 G CA -0.316 44.578 45.100 -0.344 0.000 0.651 98 G HN 0.491 nan 8.290 nan 0.000 0.523 99 G N -0.121 108.542 108.800 -0.229 0.000 2.441 99 G HA2 0.497 4.463 3.960 0.009 0.000 0.243 99 G HA3 0.497 4.463 3.960 0.009 0.000 0.243 99 G C -0.127 174.703 174.900 -0.117 0.000 1.281 99 G CA 0.083 45.094 45.100 -0.148 0.000 0.854 99 G HN 0.460 nan 8.290 nan 0.000 0.560 100 E N -0.017 120.135 120.200 -0.080 0.000 2.212 100 E HA 0.654 5.010 4.350 0.009 0.000 0.268 100 E C 0.276 176.864 176.600 -0.021 0.000 0.902 100 E CA -0.197 56.178 56.400 -0.040 0.000 0.779 100 E CB 2.079 31.759 29.700 -0.034 0.000 1.172 100 E HN 0.968 nan 8.360 nan 0.000 0.409 101 G N 1.732 110.542 108.800 0.018 0.000 2.339 101 G HA2 -0.048 3.917 3.960 0.009 0.000 0.381 101 G HA3 -0.048 3.917 3.960 0.009 0.000 0.381 101 G C -1.382 173.568 174.900 0.084 0.000 1.400 101 G CA -1.185 43.944 45.100 0.047 0.000 1.002 101 G HN 0.323 nan 8.290 nan 0.000 0.633 102 K N 0.094 120.575 120.400 0.135 0.000 2.322 102 K HA 0.513 4.838 4.320 0.009 0.000 0.283 102 K C 0.894 177.612 176.600 0.196 0.000 1.042 102 K CA 0.387 56.768 56.287 0.156 0.000 0.958 102 K CB 1.313 33.916 32.500 0.172 0.000 0.984 102 K HN 0.826 nan 8.250 nan 0.000 0.473 103 G N 2.839 111.728 108.800 0.148 0.000 2.403 103 G HA2 0.236 4.202 3.960 0.009 0.000 0.259 103 G HA3 0.236 4.202 3.960 0.009 0.000 0.259 103 G C -0.430 174.548 174.900 0.130 0.000 1.244 103 G CA -0.529 44.656 45.100 0.142 0.000 0.849 103 G HN 0.379 nan 8.290 nan 0.000 0.532 104 R N 0.962 121.550 120.500 0.146 0.000 2.515 104 R HA 0.448 4.794 4.340 0.009 0.000 0.291 104 R C -0.251 175.987 176.300 -0.105 0.000 1.046 104 R CA -0.757 55.334 56.100 -0.015 0.000 0.914 104 R CB 1.684 31.913 30.300 -0.117 0.000 1.191 104 R HN 0.705 nan 8.270 nan 0.000 0.435 105 A N 3.582 126.204 122.820 -0.330 0.000 2.477 105 A HA 0.296 4.621 4.320 0.009 0.000 0.246 105 A C 1.066 178.352 177.584 -0.497 0.000 1.078 105 A CA -0.076 51.591 52.037 -0.616 0.000 0.770 105 A CB 0.275 18.464 19.000 -1.353 0.000 1.011 105 A HN 0.767 nan 8.150 nan 0.000 0.494 106 L N 1.915 122.942 121.223 -0.327 0.000 2.515 106 L HA 0.413 4.759 4.340 0.009 0.000 0.223 106 L C 1.220 178.009 176.870 -0.135 0.000 1.079 106 L CA 0.738 55.470 54.840 -0.180 0.000 0.857 106 L CB -0.112 41.939 42.059 -0.014 0.000 1.050 106 L HN 0.990 nan 8.230 nan 0.000 0.476 107 G N -0.560 108.186 108.800 -0.090 0.000 2.352 107 G HA2 0.296 4.262 3.960 0.009 0.000 0.283 107 G HA3 0.296 4.262 3.960 0.009 0.000 0.283 107 G C -2.049 173.091 174.900 0.399 0.000 1.308 107 G CA 0.044 45.214 45.100 0.115 0.000 0.892 107 G HN -0.199 nan 8.290 nan 0.000 0.504 108 V N -0.509 119.583 119.914 0.298 0.000 3.098 108 V HA 0.791 4.917 4.120 0.009 0.000 0.294 108 V C 0.797 176.941 176.094 0.083 0.000 1.351 108 V CA 0.862 63.285 62.300 0.205 0.000 0.999 108 V CB 1.714 33.627 31.823 0.149 0.000 1.104 108 V HN 2.181 nan 8.190 nan 0.000 0.438 109 G N 2.242 111.061 108.800 0.032 0.000 2.735 109 G HA2 0.299 4.264 3.960 0.009 0.000 0.192 109 G HA3 0.299 4.264 3.960 0.009 0.000 0.192 109 G C 0.014 174.895 174.900 -0.032 0.000 1.547 109 G CA -0.149 44.953 45.100 0.003 0.000 1.080 109 G HN 0.951 nan 8.290 nan 0.000 0.569 110 E N -1.022 119.150 120.200 -0.046 0.000 2.452 110 E HA 0.272 4.628 4.350 0.009 0.000 0.261 110 E C -0.863 175.657 176.600 -0.133 0.000 0.987 110 E CA -0.096 56.255 56.400 -0.082 0.000 0.926 110 E CB 0.515 30.177 29.700 -0.064 0.000 0.934 110 E HN 0.025 nan 8.360 nan 0.000 0.452 111 V N 5.355 125.140 119.914 -0.215 0.000 2.588 111 V HA 0.368 4.493 4.120 0.009 0.000 0.304 111 V C -0.473 175.351 176.094 -0.450 0.000 1.042 111 V CA -0.725 61.362 62.300 -0.355 0.000 0.877 111 V CB 1.935 33.455 31.823 -0.505 0.000 0.996 111 V HN 0.624 nan 8.190 nan 0.000 0.425 112 K N 4.214 124.373 120.400 -0.401 0.000 2.471 112 K HA 0.613 4.938 4.320 0.009 0.000 0.252 112 K C -1.793 174.680 176.600 -0.211 0.000 0.938 112 K CA -0.519 55.585 56.287 -0.305 0.000 0.796 112 K CB 2.153 34.588 32.500 -0.108 0.000 1.161 112 K HN 0.429 nan 8.250 nan 0.000 0.425 113 F N 1.547 121.450 119.950 -0.078 0.000 2.361 113 F HA 0.188 4.720 4.527 0.008 0.000 0.364 113 F C 1.443 177.275 175.800 0.053 0.000 1.117 113 F CA -0.901 57.062 58.000 -0.060 0.000 1.071 113 F CB 1.560 40.410 39.000 -0.249 0.000 1.188 113 F HN 0.554 nan 8.300 nan 0.000 0.464 114 T N -1.216 113.525 114.554 0.312 0.000 3.010 114 T HA 0.562 4.917 4.350 0.009 0.000 0.257 114 T C 0.596 175.392 174.700 0.159 0.000 1.020 114 T CA 0.189 62.398 62.100 0.181 0.000 0.938 114 T CB 0.153 69.093 68.868 0.119 0.000 1.049 114 T HN 0.662 nan 8.240 nan 0.000 0.522 115 G N 0.804 109.731 108.800 0.212 0.000 2.687 115 G HA2 0.626 4.592 3.960 0.009 0.000 0.291 115 G HA3 0.626 4.592 3.960 0.009 0.000 0.291 115 G C -2.009 172.990 174.900 0.165 0.000 1.420 115 G CA -1.104 44.076 45.100 0.133 0.000 0.796 115 G HN 0.528 nan 8.290 nan 0.000 0.485 116 Q N -1.339 118.512 119.800 0.085 0.000 2.458 116 Q HA 0.739 5.085 4.340 0.009 0.000 0.282 116 Q C -1.618 174.392 176.000 0.016 0.000 1.106 116 Q CA -1.022 54.827 55.803 0.076 0.000 0.814 116 Q CB 2.624 31.410 28.738 0.080 0.000 1.425 116 Q HN 0.336 nan 8.270 nan 0.000 0.437 117 V N 2.558 122.487 119.914 0.025 0.000 2.328 117 V HA 0.337 4.463 4.120 0.009 0.000 0.278 117 V C -0.157 176.035 176.094 0.165 0.000 1.021 117 V CA -0.523 61.801 62.300 0.040 0.000 0.838 117 V CB 0.660 32.480 31.823 -0.005 0.000 0.999 117 V HN 0.616 nan 8.190 nan 0.000 0.447 118 L N 7.012 128.283 121.223 0.081 0.000 2.387 118 L HA 0.457 4.802 4.340 0.009 0.000 0.266 118 L C -1.005 175.750 176.870 -0.192 0.000 1.059 118 L CA -1.787 53.042 54.840 -0.019 0.000 0.801 118 L CB 1.679 43.705 42.059 -0.055 0.000 1.223 118 L HN 0.354 nan 8.230 nan 0.000 0.456 119 P HA -0.100 nan 4.420 nan 0.000 0.231 119 P C 0.965 178.073 177.300 -0.319 0.000 1.158 119 P CA 0.981 63.542 63.100 -0.898 0.000 0.763 119 P CB -0.099 30.920 31.700 -1.134 0.000 0.805 120 T N -3.744 110.690 114.554 -0.200 0.000 3.081 120 T HA 0.386 4.741 4.350 0.009 0.000 0.250 120 T C 1.114 175.778 174.700 -0.059 0.000 1.100 120 T CA -0.075 61.961 62.100 -0.108 0.000 1.038 120 T CB -0.303 68.512 68.868 -0.088 0.000 0.962 120 T HN 0.056 nan 8.240 nan 0.000 0.516 121 A N 1.513 124.309 122.820 -0.040 0.000 2.366 121 A HA 0.534 4.860 4.320 0.009 0.000 0.250 121 A C 1.110 178.692 177.584 -0.003 0.000 1.099 121 A CA -0.317 51.710 52.037 -0.016 0.000 0.794 121 A CB 0.520 19.520 19.000 0.000 0.000 1.056 121 A HN 0.388 nan 8.150 nan 0.000 0.499 122 K N -0.845 119.549 120.400 -0.010 0.000 2.403 122 K HA 0.203 4.528 4.320 0.009 0.000 0.199 122 K C 0.206 176.801 176.600 -0.008 0.000 1.199 122 K CA 0.559 56.843 56.287 -0.005 0.000 0.924 122 K CB 0.517 33.009 32.500 -0.013 0.000 1.137 122 K HN 0.589 nan 8.250 nan 0.000 0.510 123 K N 1.117 121.497 120.400 -0.034 0.000 2.535 123 K HA 0.324 4.650 4.320 0.009 0.000 0.251 123 K C -1.708 174.821 176.600 -0.119 0.000 0.942 123 K CA -0.531 55.721 56.287 -0.059 0.000 0.798 123 K CB 2.262 34.730 32.500 -0.053 0.000 1.267 123 K HN -0.218 nan 8.250 nan 0.000 0.434 124 V N 2.872 122.680 119.914 -0.177 0.000 2.435 124 V HA 0.416 4.541 4.120 0.009 0.000 0.290 124 V C -0.400 175.412 176.094 -0.469 0.000 1.030 124 V CA -0.420 61.673 62.300 -0.345 0.000 0.881 124 V CB 1.810 33.385 31.823 -0.414 0.000 0.983 124 V HN 0.831 nan 8.190 nan 0.000 0.445 125 T N 4.814 119.078 114.554 -0.483 0.000 2.797 125 T HA 0.631 4.987 4.350 0.009 0.000 0.279 125 T C -1.170 173.224 174.700 -0.510 0.000 0.991 125 T CA -0.189 61.671 62.100 -0.399 0.000 0.979 125 T CB 0.768 69.525 68.868 -0.185 0.000 0.943 125 T HN 0.413 nan 8.240 nan 0.000 0.444 126 Y N 1.910 122.150 120.300 -0.100 0.000 2.352 126 Y HA 0.604 5.159 4.550 0.009 0.000 0.339 126 Y C 0.727 176.523 175.900 -0.172 0.000 0.992 126 Y CA -1.109 56.916 58.100 -0.125 0.000 1.100 126 Y CB 1.326 39.711 38.460 -0.126 0.000 1.192 126 Y HN 0.301 nan 8.280 nan 0.000 0.458 127 R N 3.809 124.279 120.500 -0.051 0.000 2.513 127 R HA 0.611 4.956 4.340 0.009 0.000 0.301 127 R C -1.525 174.554 176.300 -0.370 0.000 0.968 127 R CA -0.756 55.186 56.100 -0.263 0.000 0.872 127 R CB 1.907 32.144 30.300 -0.106 0.000 1.177 127 R HN 0.513 nan 8.270 nan 0.000 0.444 128 I N 3.772 123.988 120.570 -0.589 0.000 2.406 128 I HA 0.291 4.466 4.170 0.009 0.000 0.290 128 I C -0.179 175.573 176.117 -0.607 0.000 0.999 128 I CA -0.640 60.343 61.300 -0.530 0.000 1.124 128 I CB 1.577 39.292 38.000 -0.474 0.000 1.289 128 I HN 0.529 nan 8.210 nan 0.000 0.441 129 H N 6.415 125.406 119.070 -0.132 0.000 2.638 129 H HA 0.344 4.905 4.556 0.009 0.000 0.303 129 H C -0.677 174.691 175.328 0.066 0.000 1.034 129 H CA -0.471 55.636 56.048 0.099 0.000 1.225 129 H CB 0.942 30.793 29.762 0.148 0.000 1.394 129 H HN 0.284 nan 8.280 nan 0.000 0.477 130 F N 3.160 123.228 119.950 0.197 0.000 2.484 130 F HA 0.044 4.577 4.527 0.010 0.000 0.360 130 F C 1.917 177.829 175.800 0.187 0.000 1.101 130 F CA 0.053 58.117 58.000 0.107 0.000 1.251 130 F CB 1.150 40.127 39.000 -0.039 0.000 1.132 130 F HN 0.480 nan 8.300 nan 0.000 0.570 131 K N 1.749 122.212 120.400 0.105 0.000 2.399 131 K HA 0.278 4.604 4.320 0.009 0.000 0.196 131 K C 0.326 176.910 176.600 -0.028 0.000 1.103 131 K CA -0.106 56.065 56.287 -0.194 0.000 0.986 131 K CB 1.082 33.159 32.500 -0.705 0.000 0.952 131 K HN 0.606 nan 8.250 nan 0.000 0.541 132 R N 0.572 121.130 120.500 0.097 0.000 2.604 132 R HA 0.449 4.795 4.340 0.009 0.000 0.261 132 R C -1.942 174.458 176.300 0.167 0.000 1.080 132 R CA -0.473 55.688 56.100 0.101 0.000 0.917 132 R CB 1.513 31.834 30.300 0.034 0.000 1.252 132 R HN 0.124 nan 8.270 nan 0.000 0.456 133 I N 3.869 124.515 120.570 0.127 0.000 2.569 133 I HA 0.385 4.561 4.170 0.009 0.000 0.290 133 I C -0.857 175.298 176.117 0.062 0.000 1.088 133 I CA -1.139 60.229 61.300 0.113 0.000 1.047 133 I CB 2.426 40.485 38.000 0.098 0.000 1.237 133 I HN 0.234 nan 8.210 nan 0.000 0.421 134 V N 5.206 125.148 119.914 0.046 0.000 2.350 134 V HA 0.305 4.430 4.120 0.009 0.000 0.285 134 V C 0.077 176.169 176.094 -0.004 0.000 1.014 134 V CA -0.385 61.926 62.300 0.019 0.000 0.831 134 V CB 1.411 33.244 31.823 0.017 0.000 1.000 134 V HN 0.808 nan 8.190 nan 0.000 0.433 135 N N 3.887 122.577 118.700 -0.016 0.000 2.553 135 N HA 0.231 4.977 4.740 0.009 0.000 0.298 135 N C 0.898 176.383 175.510 -0.042 0.000 1.596 135 N CA -0.380 52.647 53.050 -0.039 0.000 0.910 135 N CB 0.456 38.913 38.487 -0.050 0.000 1.336 135 N HN 0.774 nan 8.380 nan 0.000 0.497 136 R N -0.403 120.078 120.500 -0.032 0.000 1.364 136 R HA 0.272 4.617 4.340 0.009 0.000 0.097 136 R C 1.606 177.886 176.300 -0.033 0.000 0.962 136 R CA -0.532 55.551 56.100 -0.029 0.000 1.960 136 R CB -0.283 30.007 30.300 -0.017 0.000 1.053 136 R HN -0.045 nan 8.270 nan 0.000 0.714 137 R N 0.278 120.764 120.500 -0.023 0.000 2.096 137 R HA 0.056 4.402 4.340 0.009 0.000 0.235 137 R C 0.191 176.473 176.300 -0.030 0.000 1.127 137 R CA 0.995 57.082 56.100 -0.021 0.000 0.968 137 R CB -0.254 30.041 30.300 -0.009 0.000 0.861 137 R HN 0.401 nan 8.270 nan 0.000 0.440 138 L N 2.034 123.239 121.223 -0.030 0.000 2.289 138 L HA 0.388 4.733 4.340 0.009 0.000 0.285 138 L C -0.505 176.319 176.870 -0.076 0.000 1.049 138 L CA -0.655 54.155 54.840 -0.051 0.000 0.804 138 L CB 1.907 43.958 42.059 -0.013 0.000 1.195 138 L HN 0.106 nan 8.230 nan 0.000 0.428 139 I N 4.879 125.364 120.570 -0.141 0.000 2.354 139 I HA 0.466 4.642 4.170 0.009 0.000 0.286 139 I C -0.213 175.821 176.117 -0.139 0.000 1.007 139 I CA -0.077 61.149 61.300 -0.124 0.000 1.167 139 I CB 1.446 39.364 38.000 -0.136 0.000 1.320 139 I HN 0.537 nan 8.210 nan 0.000 0.458 140 M N 5.076 124.649 119.600 -0.046 0.000 2.470 140 M HA 0.686 5.172 4.480 0.009 0.000 0.285 140 M C -1.479 174.871 176.300 0.083 0.000 1.213 140 M CA -0.262 55.038 55.300 0.001 0.000 0.901 140 M CB 2.570 35.178 32.600 0.012 0.000 1.718 140 M HN 0.622 nan 8.290 nan 0.000 0.469 141 G N 3.217 112.103 108.800 0.143 0.000 2.542 141 G HA2 0.684 4.650 3.960 0.009 0.000 0.311 141 G HA3 0.684 4.650 3.960 0.009 0.000 0.311 141 G C -2.447 172.577 174.900 0.206 0.000 1.298 141 G CA -0.475 44.777 45.100 0.255 0.000 0.973 141 G HN 0.633 nan 8.290 nan 0.000 0.487 142 L N 1.497 122.837 121.223 0.195 0.000 2.410 142 L HA 0.917 5.263 4.340 0.009 0.000 0.270 142 L C -0.118 176.738 176.870 -0.023 0.000 0.983 142 L CA -0.355 54.529 54.840 0.073 0.000 0.822 142 L CB 1.724 43.809 42.059 0.042 0.000 1.285 142 L HN 1.018 nan 8.230 nan 0.000 0.409 143 A N 2.834 125.572 122.820 -0.136 0.000 2.599 143 A HA 0.763 5.088 4.320 0.009 0.000 0.290 143 A C -1.848 175.661 177.584 -0.126 0.000 1.101 143 A CA -0.701 51.178 52.037 -0.264 0.000 0.674 143 A CB 1.229 19.758 19.000 -0.785 0.000 1.277 143 A HN 0.555 nan 8.150 nan 0.000 0.419 144 D N -0.464 119.929 120.400 -0.012 0.000 2.228 144 D HA 0.667 5.313 4.640 0.009 0.000 0.247 144 D C 0.082 176.397 176.300 0.025 0.000 0.995 144 D CA 0.392 54.430 54.000 0.062 0.000 0.903 144 D CB 1.962 42.895 40.800 0.221 0.000 1.205 144 D HN 0.881 nan 8.370 nan 0.000 0.459 145 G N 0.131 108.936 108.800 0.009 0.000 2.574 145 G HA2 0.647 4.613 3.960 0.009 0.000 0.299 145 G HA3 0.647 4.613 3.960 0.009 0.000 0.299 145 G C -1.098 173.836 174.900 0.057 0.000 1.298 145 G CA -0.652 44.442 45.100 -0.010 0.000 0.952 145 G HN 0.330 nan 8.290 nan 0.000 0.477 146 E N -0.386 119.852 120.200 0.063 0.000 2.292 146 E HA 0.522 4.877 4.350 0.009 0.000 0.272 146 E C -1.355 175.270 176.600 0.043 0.000 0.881 146 E CA -0.802 55.643 56.400 0.075 0.000 0.754 146 E CB 3.195 32.956 29.700 0.102 0.000 1.201 146 E HN 0.246 nan 8.360 nan 0.000 0.425 147 V N 3.513 123.430 119.914 0.005 0.000 2.531 147 V HA 0.430 4.555 4.120 0.009 0.000 0.301 147 V C -0.897 175.054 176.094 -0.238 0.000 1.034 147 V CA -0.722 61.489 62.300 -0.148 0.000 0.865 147 V CB 1.119 32.810 31.823 -0.221 0.000 0.995 147 V HN 0.472 nan 8.190 nan 0.000 0.424 148 L N 4.900 125.964 121.223 -0.265 0.000 2.354 148 L HA 0.734 5.080 4.340 0.009 0.000 0.269 148 L C -0.412 176.303 176.870 -0.259 0.000 1.005 148 L CA -0.676 54.036 54.840 -0.213 0.000 0.819 148 L CB 2.071 44.052 42.059 -0.130 0.000 1.311 148 L HN 0.439 nan 8.230 nan 0.000 0.423 149 V N 2.125 121.916 119.914 -0.204 0.000 2.407 149 V HA 0.426 4.552 4.120 0.009 0.000 0.291 149 V C -0.868 175.159 176.094 -0.112 0.000 1.018 149 V CA -0.354 61.840 62.300 -0.175 0.000 0.842 149 V CB 1.205 32.928 31.823 -0.168 0.000 0.996 149 V HN 0.850 nan 8.190 nan 0.000 0.426 150 D N 5.157 125.499 120.400 -0.096 0.000 2.686 150 D HA -0.186 4.460 4.640 0.009 0.000 0.235 150 D C 1.165 177.431 176.300 -0.057 0.000 1.160 150 D CA 1.631 55.592 54.000 -0.065 0.000 0.645 150 D CB -1.205 39.565 40.800 -0.050 0.000 1.039 150 D HN 1.626 nan 8.370 nan 0.000 0.423 151 G N -0.321 108.440 108.800 -0.064 0.000 2.162 151 G HA2 -0.378 3.588 3.960 0.009 0.000 0.260 151 G HA3 -0.378 3.588 3.960 0.009 0.000 0.260 151 G C 0.269 175.142 174.900 -0.045 0.000 0.976 151 G CA 0.538 45.609 45.100 -0.048 0.000 0.655 151 G HN 0.557 nan 8.290 nan 0.000 0.533 152 R N -0.630 119.835 120.500 -0.058 0.000 2.480 152 R HA 0.581 4.926 4.340 0.009 0.000 0.306 152 R C -0.233 176.029 176.300 -0.063 0.000 0.958 152 R CA -1.049 55.022 56.100 -0.048 0.000 0.861 152 R CB 1.878 32.155 30.300 -0.040 0.000 1.171 152 R HN 0.172 nan 8.270 nan 0.000 0.445 153 L N 5.166 126.365 121.223 -0.041 0.000 2.462 153 L HA 0.110 4.456 4.340 0.009 0.000 0.272 153 L C 0.673 177.529 176.870 -0.024 0.000 1.166 153 L CA 0.723 55.542 54.840 -0.036 0.000 0.880 153 L CB 0.396 42.454 42.059 -0.003 0.000 1.142 153 L HN 0.829 nan 8.230 nan 0.000 0.473 154 I N 1.402 121.939 120.570 -0.055 0.000 4.433 154 I HA 0.307 4.483 4.170 0.009 0.000 0.322 154 I C -0.681 175.617 176.117 0.301 0.000 1.284 154 I CA -0.355 60.958 61.300 0.022 0.000 1.269 154 I CB 0.306 38.228 38.000 -0.130 0.000 1.219 154 I HN 0.312 nan 8.210 nan 0.000 0.436 155 Y N 2.281 122.631 120.300 0.085 0.000 2.512 155 Y HA 0.728 5.287 4.550 0.015 0.000 0.348 155 Y C -0.072 175.861 175.900 0.054 0.000 0.990 155 Y CA -2.180 56.006 58.100 0.143 0.000 1.033 155 Y CB 1.514 40.127 38.460 0.255 0.000 1.259 155 Y HN 0.066 nan 8.280 nan 0.000 0.461 156 T N -0.920 113.738 114.554 0.173 0.000 2.909 156 T HA 0.955 5.311 4.350 0.009 0.000 0.299 156 T C -1.063 173.629 174.700 -0.014 0.000 1.073 156 T CA -0.894 61.248 62.100 0.069 0.000 0.999 156 T CB 2.053 70.944 68.868 0.039 0.000 1.098 156 T HN 0.990 nan 8.240 nan 0.000 0.477 157 A N 1.745 124.547 122.820 -0.030 0.000 2.408 157 A HA 0.748 5.074 4.320 0.009 0.000 0.295 157 A C -0.234 177.317 177.584 -0.055 0.000 1.040 157 A CA -0.805 51.176 52.037 -0.093 0.000 0.707 157 A CB 1.553 20.457 19.000 -0.161 0.000 1.235 157 A HN 0.798 nan 8.150 nan 0.000 0.418 158 S N 1.742 117.414 115.700 -0.048 0.000 2.541 158 S HA 0.519 4.995 4.470 0.009 0.000 0.283 158 S C -0.508 174.080 174.600 -0.020 0.000 1.196 158 S CA -0.238 57.952 58.200 -0.016 0.000 1.062 158 S CB 0.632 63.828 63.200 -0.006 0.000 1.009 158 S HN 0.745 nan 8.310 nan 0.000 0.502 159 D N 1.263 121.654 120.400 -0.015 0.000 2.705 159 D HA -0.148 4.498 4.640 0.009 0.000 0.240 159 D C -0.610 175.710 176.300 0.034 0.000 1.137 159 D CA 0.477 54.474 54.000 -0.005 0.000 0.677 159 D CB -1.302 39.499 40.800 0.002 0.000 1.049 159 D HN 0.400 nan 8.370 nan 0.000 0.427 160 L N 0.013 121.244 121.223 0.014 0.000 2.453 160 L HA 0.117 4.463 4.340 0.009 0.000 0.272 160 L C 1.076 178.055 176.870 0.181 0.000 1.182 160 L CA 0.819 55.722 54.840 0.106 0.000 0.858 160 L CB 0.529 42.566 42.059 -0.038 0.000 1.120 160 L HN -0.024 nan 8.230 nan 0.000 0.474 161 K N 2.700 123.284 120.400 0.305 0.000 2.443 161 K HA 0.735 5.061 4.320 0.009 0.000 0.252 161 K C -1.719 174.974 176.600 0.154 0.000 0.933 161 K CA -0.576 55.823 56.287 0.186 0.000 0.792 161 K CB 1.975 34.550 32.500 0.124 0.000 1.185 161 K HN 0.335 nan 8.250 nan 0.000 0.425 162 V N 1.854 121.851 119.914 0.138 0.000 2.888 162 V HA 0.683 4.809 4.120 0.009 0.000 0.309 162 V C -0.135 176.006 176.094 0.080 0.000 1.114 162 V CA -0.818 61.538 62.300 0.093 0.000 0.940 162 V CB 2.056 33.969 31.823 0.151 0.000 1.021 162 V HN 0.935 nan 8.190 nan 0.000 0.426 163 G N 2.572 111.408 108.800 0.060 0.000 2.574 163 G HA2 0.782 4.747 3.960 0.009 0.000 0.299 163 G HA3 0.782 4.747 3.960 0.009 0.000 0.299 163 G C -1.579 173.120 174.900 -0.334 0.000 1.298 163 G CA -0.772 44.216 45.100 -0.187 0.000 0.952 163 G HN 0.577 nan 8.290 nan 0.000 0.477 164 L N 0.303 121.208 121.223 -0.529 0.000 2.317 164 L HA 0.609 4.955 4.340 0.009 0.000 0.281 164 L C -1.151 175.351 176.870 -0.613 0.000 1.024 164 L CA -0.607 54.042 54.840 -0.318 0.000 0.810 164 L CB 1.675 43.651 42.059 -0.138 0.000 1.240 164 L HN 0.358 nan 8.230 nan 0.000 0.427 165 F N 0.796 120.803 119.950 0.095 0.000 2.547 165 F HA 0.340 4.873 4.527 0.011 0.000 0.316 165 F C 0.994 176.836 175.800 0.070 0.000 1.121 165 F CA -0.585 57.477 58.000 0.104 0.000 0.911 165 F CB 1.887 41.011 39.000 0.205 0.000 1.179 165 F HN 0.453 nan 8.300 nan 0.000 0.443 166 Q N 0.138 120.049 119.800 0.185 0.000 2.212 166 Q HA -0.053 4.293 4.340 0.009 0.000 0.199 166 Q C -0.306 175.759 176.000 0.110 0.000 0.950 166 Q CA 0.912 56.783 55.803 0.113 0.000 0.863 166 Q CB 0.269 29.043 28.738 0.060 0.000 0.944 166 Q HN 0.521 nan 8.270 nan 0.000 0.465 167 D N -0.097 120.374 120.400 0.118 0.000 2.425 167 D HA 0.078 4.723 4.640 0.009 0.000 0.240 167 D C -0.278 176.019 176.300 -0.005 0.000 1.080 167 D CA -0.336 53.689 54.000 0.042 0.000 0.836 167 D CB 1.347 42.144 40.800 -0.004 0.000 1.125 167 D HN 0.008 nan 8.370 nan 0.000 0.525 168 T N -0.235 114.313 114.554 -0.011 0.000 3.266 168 T HA 0.114 4.469 4.350 0.009 0.000 0.278 168 T C 1.343 175.968 174.700 -0.126 0.000 1.010 168 T CA 0.133 62.200 62.100 -0.055 0.000 0.909 168 T CB -0.246 68.737 68.868 0.193 0.000 1.122 168 T HN 0.199 nan 8.240 nan 0.000 0.536 169 S N 0.946 116.551 115.700 -0.158 0.000 2.453 169 S HA 0.183 4.658 4.470 0.009 0.000 0.231 169 S C 2.069 176.563 174.600 -0.175 0.000 1.005 169 S CA 0.343 58.470 58.200 -0.121 0.000 0.949 169 S CB -0.439 62.709 63.200 -0.087 0.000 0.774 169 S HN 0.652 nan 8.310 nan 0.000 0.510 170 A N -0.007 122.607 122.820 -0.344 0.000 2.251 170 A HA 0.500 4.825 4.320 0.009 0.000 0.209 170 A C 0.273 177.663 177.584 -0.322 0.000 1.187 170 A CA -0.273 51.558 52.037 -0.343 0.000 0.823 170 A CB -0.383 18.383 19.000 -0.389 0.000 0.846 170 A HN 0.417 nan 8.150 nan 0.000 0.486 171 F N 0.000 119.875 119.950 -0.124 0.000 2.286 171 F HA 0.000 4.533 4.527 0.010 0.000 0.279 171 F CA 0.000 57.917 58.000 -0.139 0.000 1.383 171 F CB 0.000 38.883 39.000 -0.195 0.000 1.145 171 F HN 0.000 nan 8.300 nan 0.000 0.574