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 3bhq_1_A DATA FIRST_RESID 6 DATA SEQUENCE ETRSARKDRE IIQAATAAFI SKGYDGTSXE EIATKAGASK QTVYKHFTDK DATA SEQUENCE ETLFGEVVLS TASQVNDIIE SVTTLLSEAI FXEGGLQQLA RRLIAVLXDE DATA SEQUENCE ELLKLRRLII ANADRXPQLG RAWYEKGFER XLASTASCFQ KLTNRGLIQT DATA SEQUENCE GDPYLAASHL FGXLLWIPXN EAXFTGSNRR SKAELERHAD ASVEAFLAVY DATA SEQUENCE GV 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.612 176.600 0.020 0.000 1.382 6 E CA 0.000 56.411 56.400 0.019 0.000 0.976 6 E CB 0.000 29.713 29.700 0.023 0.000 0.812 7 T N 1.243 115.809 114.554 0.020 0.000 2.860 7 T HA 0.266 4.617 4.350 0.002 0.000 0.299 7 T C 1.174 175.893 174.700 0.031 0.000 1.045 7 T CA -0.361 61.752 62.100 0.022 0.000 1.071 7 T CB 1.178 70.056 68.868 0.018 0.000 0.985 7 T HN 0.579 nan 8.240 nan 0.000 0.537 8 R N 0.427 120.947 120.500 0.032 0.000 2.105 8 R HA -0.091 4.250 4.340 0.002 0.000 0.239 8 R C 2.868 179.203 176.300 0.060 0.000 1.135 8 R CA 1.490 57.614 56.100 0.040 0.000 0.967 8 R CB -0.651 29.669 30.300 0.035 0.000 0.861 8 R HN 0.740 nan 8.270 nan 0.000 0.442 9 S N 0.033 115.774 115.700 0.067 0.000 2.368 9 S HA -0.088 4.383 4.470 0.002 0.000 0.224 9 S C 1.998 176.656 174.600 0.097 0.000 1.029 9 S CA 1.086 59.349 58.200 0.105 0.000 0.988 9 S CB -0.093 63.156 63.200 0.083 0.000 0.838 9 S HN 0.449 nan 8.310 nan 0.000 0.462 10 A N 1.817 124.672 122.820 0.060 0.000 1.902 10 A HA -0.081 4.240 4.320 0.002 0.000 0.217 10 A C 2.155 179.785 177.584 0.077 0.000 1.181 10 A CA 1.751 53.824 52.037 0.059 0.000 0.623 10 A CB -0.748 18.274 19.000 0.038 0.000 0.818 10 A HN 0.632 nan 8.150 nan 0.000 0.443 11 R N -0.575 119.964 120.500 0.065 0.000 2.073 11 R HA -0.135 4.206 4.340 0.002 0.000 0.234 11 R C 2.102 178.446 176.300 0.075 0.000 1.134 11 R CA 1.642 57.778 56.100 0.060 0.000 0.952 11 R CB -0.193 30.133 30.300 0.043 0.000 0.850 11 R HN 0.237 nan 8.270 nan 0.000 0.433 12 K N 0.705 121.157 120.400 0.087 0.000 2.063 12 K HA -0.147 4.174 4.320 0.002 0.000 0.208 12 K C 1.644 178.337 176.600 0.155 0.000 1.048 12 K CA 1.754 58.100 56.287 0.099 0.000 0.928 12 K CB -0.361 32.194 32.500 0.092 0.000 0.713 12 K HN 0.303 nan 8.250 nan 0.000 0.442 13 D N 0.044 120.576 120.400 0.220 0.000 2.117 13 D HA -0.154 4.487 4.640 0.002 0.000 0.197 13 D C 1.977 178.424 176.300 0.245 0.000 0.987 13 D CA 0.872 55.081 54.000 0.349 0.000 0.829 13 D CB -0.143 40.861 40.800 0.340 0.000 0.961 13 D HN 0.205 nan 8.370 nan 0.000 0.460 14 R N 0.947 121.537 120.500 0.151 0.000 2.091 14 R HA -0.147 4.194 4.340 0.002 0.000 0.238 14 R C 1.910 178.242 176.300 0.054 0.000 1.136 14 R CA 1.425 57.581 56.100 0.094 0.000 0.959 14 R CB 0.009 30.352 30.300 0.071 0.000 0.856 14 R HN 0.191 nan 8.270 nan 0.000 0.437 15 E N 0.177 120.407 120.200 0.050 0.000 2.077 15 E HA -0.195 4.156 4.350 0.002 0.000 0.193 15 E C 2.053 178.643 176.600 -0.017 0.000 0.989 15 E CA 1.585 57.994 56.400 0.015 0.000 0.800 15 E CB -0.119 29.591 29.700 0.017 0.000 0.746 15 E HN 0.426 nan 8.360 nan 0.000 0.452 16 I N 0.828 121.396 120.570 -0.003 0.000 2.179 16 I HA -0.276 3.895 4.170 0.002 0.000 0.242 16 I C 2.323 178.325 176.117 -0.192 0.000 1.088 16 I CA 1.092 62.340 61.300 -0.087 0.000 1.357 16 I CB -0.209 37.777 38.000 -0.024 0.000 1.051 16 I HN 0.095 nan 8.210 nan 0.000 0.409 17 I N 0.214 120.686 120.570 -0.163 0.000 2.226 17 I HA -0.326 3.845 4.170 0.002 0.000 0.245 17 I C 2.706 178.775 176.117 -0.081 0.000 1.100 17 I CA 1.372 62.581 61.300 -0.152 0.000 1.374 17 I CB -0.399 37.572 38.000 -0.048 0.000 1.057 17 I HN 0.352 nan 8.210 nan 0.000 0.413 18 Q N 1.071 120.842 119.800 -0.049 0.000 2.061 18 Q HA -0.253 4.088 4.340 0.002 0.000 0.204 18 Q C 2.358 178.312 176.000 -0.076 0.000 0.984 18 Q CA 2.110 57.891 55.803 -0.037 0.000 0.846 18 Q CB -0.128 28.598 28.738 -0.019 0.000 0.902 18 Q HN 0.551 nan 8.270 nan 0.000 0.421 19 A N 0.671 123.427 122.820 -0.107 0.000 1.902 19 A HA -0.127 4.194 4.320 0.002 0.000 0.217 19 A C 2.263 179.708 177.584 -0.232 0.000 1.181 19 A CA 1.739 53.688 52.037 -0.147 0.000 0.623 19 A CB -0.949 17.964 19.000 -0.144 0.000 0.818 19 A HN 0.568 nan 8.150 nan 0.000 0.443 20 A N -1.009 121.640 122.820 -0.284 0.000 1.898 20 A HA -0.065 4.256 4.320 0.002 0.000 0.216 20 A C 2.299 179.661 177.584 -0.369 0.000 1.181 20 A CA 2.244 53.995 52.037 -0.478 0.000 0.620 20 A CB -1.247 17.511 19.000 -0.404 0.000 0.819 20 A HN 0.434 nan 8.150 nan 0.000 0.442 21 T N 0.428 114.916 114.554 -0.111 0.000 2.708 21 T HA -0.059 4.292 4.350 0.002 0.000 0.266 21 T C 2.232 176.918 174.700 -0.024 0.000 1.037 21 T CA 1.723 63.838 62.100 0.024 0.000 1.146 21 T CB -0.481 68.412 68.868 0.042 0.000 0.865 21 T HN 0.597 nan 8.240 nan 0.000 0.435 22 A N 1.405 124.178 122.820 -0.078 0.000 1.902 22 A HA 0.183 4.504 4.320 0.002 0.000 0.217 22 A C 2.648 180.164 177.584 -0.114 0.000 1.181 22 A CA 1.828 53.819 52.037 -0.077 0.000 0.623 22 A CB -1.123 17.830 19.000 -0.077 0.000 0.818 22 A HN 0.507 nan 8.150 nan 0.000 0.443 23 A N -0.815 121.874 122.820 -0.218 0.000 1.877 23 A HA 0.013 4.334 4.320 0.002 0.000 0.216 23 A C 1.915 179.359 177.584 -0.234 0.000 1.186 23 A CA 1.628 53.496 52.037 -0.282 0.000 0.620 23 A CB -0.804 17.929 19.000 -0.444 0.000 0.822 23 A HN 0.431 nan 8.150 nan 0.000 0.443 24 F N 0.087 119.912 119.950 -0.208 0.000 2.126 24 F HA -0.132 4.396 4.527 0.001 0.000 0.299 24 F C 2.185 177.889 175.800 -0.160 0.000 1.096 24 F CA 0.935 58.770 58.000 -0.275 0.000 1.255 24 F CB -0.757 37.924 39.000 -0.531 0.000 0.997 24 F HN 0.118 nan 8.300 nan 0.000 0.479 25 I N -1.203 119.411 120.570 0.072 0.000 2.226 25 I HA -0.315 3.856 4.170 0.002 0.000 0.245 25 I C 2.657 178.781 176.117 0.012 0.000 1.100 25 I CA 1.629 62.952 61.300 0.038 0.000 1.374 25 I CB -0.561 37.451 38.000 0.021 0.000 1.057 25 I HN 0.124 nan 8.210 nan 0.000 0.413 26 S N 0.263 115.955 115.700 -0.014 0.000 2.371 26 S HA -0.093 4.378 4.470 0.002 0.000 0.224 26 S C 1.880 176.471 174.600 -0.016 0.000 1.029 26 S CA 1.212 59.398 58.200 -0.023 0.000 0.978 26 S CB 0.098 63.271 63.200 -0.045 0.000 0.833 26 S HN 0.247 nan 8.310 nan 0.000 0.466 27 K N 0.159 120.550 120.400 -0.015 0.000 2.412 27 K HA 0.336 4.657 4.320 0.002 0.000 0.202 27 K C 1.017 177.634 176.600 0.029 0.000 1.102 27 K CA 0.663 56.945 56.287 -0.008 0.000 1.027 27 K CB 0.275 32.750 32.500 -0.042 0.000 0.931 27 K HN 0.459 nan 8.250 nan 0.000 0.557 28 G N 1.421 110.259 108.800 0.064 0.000 2.814 28 G HA2 -0.349 3.612 3.960 0.002 0.000 0.677 28 G HA3 -0.349 3.612 3.960 0.002 0.000 0.677 28 G C 0.267 175.271 174.900 0.173 0.000 1.429 28 G CA 0.020 45.184 45.100 0.108 0.000 0.868 28 G HN 0.136 nan 8.290 nan 0.000 0.553 29 Y N 0.473 120.783 120.300 0.018 0.000 2.128 29 Y HA -0.119 4.431 4.550 0.001 0.000 0.284 29 Y C 2.573 178.529 175.900 0.094 0.000 1.154 29 Y CA 2.801 60.913 58.100 0.020 0.000 1.149 29 Y CB 0.032 38.470 38.460 -0.037 0.000 0.976 29 Y HN 0.536 nan 8.280 nan 0.000 0.505 30 D N -0.878 119.596 120.400 0.124 0.000 2.312 30 D HA -0.042 4.599 4.640 0.002 0.000 0.211 30 D C 2.057 178.344 176.300 -0.021 0.000 0.964 30 D CA 1.213 55.227 54.000 0.022 0.000 0.877 30 D CB -0.465 40.389 40.800 0.089 0.000 0.924 30 D HN 0.516 nan 8.370 nan 0.000 0.515 31 G N -0.575 108.223 108.800 -0.004 0.000 2.985 31 G HA2 -0.007 3.954 3.960 0.002 0.000 0.209 31 G HA3 -0.007 3.954 3.960 0.002 0.000 0.209 31 G C 0.776 175.638 174.900 -0.063 0.000 1.165 31 G CA 0.277 45.363 45.100 -0.023 0.000 0.776 31 G HN 0.199 nan 8.290 nan 0.000 0.541 32 T N -0.884 113.610 114.554 -0.099 0.000 2.858 32 T HA 0.644 4.994 4.350 0.002 0.000 0.285 32 T C -0.445 174.148 174.700 -0.179 0.000 1.052 32 T CA 0.250 62.253 62.100 -0.161 0.000 1.009 32 T CB 1.842 70.553 68.868 -0.262 0.000 1.241 32 T HN 0.423 nan 8.240 nan 0.000 0.542 36 E N 1.040 121.184 120.200 -0.093 0.000 2.106 36 E HA -0.058 4.293 4.350 0.002 0.000 0.192 36 E C 1.772 178.285 176.600 -0.146 0.000 0.984 36 E CA 1.269 57.602 56.400 -0.111 0.000 0.806 36 E CB 0.007 29.634 29.700 -0.122 0.000 0.750 36 E HN 0.232 nan 8.360 nan 0.000 0.458 37 I N 1.139 121.590 120.570 -0.199 0.000 2.226 37 I HA -0.272 3.899 4.170 0.002 0.000 0.245 37 I C 2.538 178.556 176.117 -0.164 0.000 1.100 37 I CA 0.890 62.050 61.300 -0.234 0.000 1.374 37 I CB -0.306 37.494 38.000 -0.333 0.000 1.057 37 I HN 0.092 nan 8.210 nan 0.000 0.413 38 A N 0.477 123.218 122.820 -0.132 0.000 1.883 38 A HA -0.243 4.078 4.320 0.002 0.000 0.217 38 A C 2.398 179.942 177.584 -0.067 0.000 1.186 38 A CA 2.677 54.663 52.037 -0.084 0.000 0.624 38 A CB -1.221 17.748 19.000 -0.052 0.000 0.822 38 A HN 0.391 nan 8.150 nan 0.000 0.444 39 T N -0.466 114.049 114.554 -0.065 0.000 2.684 39 T HA -0.164 4.187 4.350 0.002 0.000 0.267 39 T C 1.987 176.651 174.700 -0.060 0.000 1.036 39 T CA 1.720 63.788 62.100 -0.053 0.000 1.148 39 T CB -0.211 68.627 68.868 -0.050 0.000 0.863 39 T HN 0.604 nan 8.240 nan 0.000 0.436 40 K N 0.988 121.339 120.400 -0.081 0.000 2.097 40 K HA -0.010 4.311 4.320 0.002 0.000 0.206 40 K C 2.220 178.776 176.600 -0.073 0.000 1.049 40 K CA 1.237 57.474 56.287 -0.083 0.000 0.933 40 K CB -0.219 32.213 32.500 -0.113 0.000 0.717 40 K HN 0.308 nan 8.250 nan 0.000 0.442 41 A N 0.134 122.908 122.820 -0.077 0.000 2.169 41 A HA 0.181 4.502 4.320 0.002 0.000 0.212 41 A C 1.189 178.751 177.584 -0.036 0.000 1.153 41 A CA 0.791 52.792 52.037 -0.059 0.000 0.756 41 A CB -0.293 18.667 19.000 -0.066 0.000 0.813 41 A HN 0.513 nan 8.150 nan 0.000 0.471 42 G N -1.516 107.263 108.800 -0.036 0.000 2.246 42 G HA2 0.151 4.112 3.960 0.002 0.000 0.273 42 G HA3 0.151 4.112 3.960 0.002 0.000 0.273 42 G C 0.180 175.069 174.900 -0.018 0.000 1.055 42 G CA 0.517 45.603 45.100 -0.024 0.000 0.851 42 G HN 1.593 nan 8.290 nan 0.000 0.500 43 A N -0.503 122.303 122.820 -0.023 0.000 2.384 43 A HA 0.961 5.281 4.320 0.002 0.000 0.312 43 A C 0.582 178.154 177.584 -0.019 0.000 1.113 43 A CA 0.507 52.532 52.037 -0.020 0.000 0.779 43 A CB 1.225 20.213 19.000 -0.020 0.000 1.307 43 A HN 1.953 nan 8.150 nan 0.000 0.436 44 S N 0.491 116.181 115.700 -0.017 0.000 2.585 44 S HA 0.171 4.642 4.470 0.002 0.000 0.273 44 S C 1.009 175.617 174.600 0.013 0.000 1.339 44 S CA 0.286 58.484 58.200 -0.003 0.000 1.028 44 S CB 0.984 64.182 63.200 -0.004 0.000 0.906 44 S HN 0.868 nan 8.310 nan 0.000 0.528 45 K N 1.002 121.430 120.400 0.047 0.000 2.063 45 K HA -0.199 4.122 4.320 0.002 0.000 0.208 45 K C 2.093 178.811 176.600 0.196 0.000 1.048 45 K CA 1.549 57.910 56.287 0.124 0.000 0.928 45 K CB -0.260 32.330 32.500 0.149 0.000 0.713 45 K HN 0.682 nan 8.250 nan 0.000 0.442 46 Q N 0.112 119.983 119.800 0.118 0.000 2.045 46 Q HA -0.164 4.177 4.340 0.002 0.000 0.206 46 Q C 2.173 178.207 176.000 0.057 0.000 0.991 46 Q CA 2.271 58.133 55.803 0.098 0.000 0.851 46 Q CB -0.575 28.186 28.738 0.037 0.000 0.911 46 Q HN 0.440 nan 8.270 nan 0.000 0.418 47 T N 1.001 115.534 114.554 -0.036 0.000 2.684 47 T HA -0.107 4.244 4.350 0.002 0.000 0.267 47 T C 2.101 176.702 174.700 -0.166 0.000 1.036 47 T CA 1.480 63.454 62.100 -0.210 0.000 1.148 47 T CB -0.285 68.443 68.868 -0.234 0.000 0.863 47 T HN 0.060 nan 8.240 nan 0.000 0.436 48 V N 0.130 120.034 119.914 -0.016 0.000 2.343 48 V HA -0.183 3.938 4.120 0.002 0.000 0.247 48 V C 2.103 178.240 176.094 0.072 0.000 1.051 48 V CA 1.596 63.934 62.300 0.064 0.000 1.036 48 V CB -0.829 30.961 31.823 -0.055 0.000 0.654 48 V HN 0.480 nan 8.190 nan 0.000 0.451 49 Y N 0.642 120.995 120.300 0.088 0.000 2.200 49 Y HA -0.169 4.382 4.550 0.001 0.000 0.290 49 Y C 2.502 178.455 175.900 0.089 0.000 1.137 49 Y CA 1.608 59.764 58.100 0.093 0.000 1.163 49 Y CB -0.379 38.114 38.460 0.055 0.000 0.988 49 Y HN 0.174 nan 8.280 nan 0.000 0.518 50 K N -0.945 119.576 120.400 0.202 0.000 2.057 50 K HA -0.164 4.157 4.320 0.002 0.000 0.207 50 K C 1.634 178.362 176.600 0.214 0.000 1.049 50 K CA 1.723 58.117 56.287 0.178 0.000 0.931 50 K CB -0.263 32.326 32.500 0.149 0.000 0.714 50 K HN 0.551 nan 8.250 nan 0.000 0.440 51 H N -2.346 116.668 119.070 -0.093 0.000 2.547 51 H HA 0.071 4.627 4.556 0.001 0.000 0.272 51 H C 0.671 175.571 175.328 -0.712 0.000 0.971 51 H CA 0.476 56.278 56.048 -0.411 0.000 1.245 51 H CB 0.507 29.957 29.762 -0.519 0.000 1.440 51 H HN 0.108 nan 8.280 nan 0.000 0.540 52 F N -1.040 119.002 119.950 0.153 0.000 2.798 52 F HA 0.148 4.676 4.527 0.002 0.000 0.328 52 F C 1.245 177.097 175.800 0.086 0.000 1.098 52 F CA 0.113 58.171 58.000 0.096 0.000 1.172 52 F CB 0.813 39.851 39.000 0.063 0.000 1.072 52 F HN -0.067 nan 8.300 nan 0.000 0.555 53 T N -0.028 114.659 114.554 0.223 0.000 12.724 53 T HA -0.285 4.066 4.350 0.002 0.000 0.418 53 T C -0.200 174.654 174.700 0.257 0.000 1.446 53 T CA 2.242 64.480 62.100 0.230 0.000 2.382 53 T CB -1.131 67.842 68.868 0.175 0.000 2.829 53 T HN 0.524 nan 8.240 nan 0.000 0.744 54 D N -0.701 119.818 120.400 0.198 0.000 2.665 54 D HA 0.518 5.159 4.640 0.002 0.000 0.287 54 D C 0.262 176.662 176.300 0.167 0.000 1.266 54 D CA -0.626 53.480 54.000 0.177 0.000 0.830 54 D CB 0.782 41.711 40.800 0.215 0.000 1.356 54 D HN 0.210 nan 8.370 nan 0.000 0.437 55 K N -0.425 120.075 120.400 0.167 0.000 2.147 55 K HA -0.172 4.149 4.320 0.002 0.000 0.205 55 K C 1.584 178.461 176.600 0.461 0.000 1.049 55 K CA 1.530 57.958 56.287 0.235 0.000 0.936 55 K CB 0.095 32.626 32.500 0.053 0.000 0.722 55 K HN 0.549 nan 8.250 nan 0.000 0.446 56 E N -0.428 120.035 120.200 0.438 0.000 2.047 56 E HA -0.155 4.196 4.350 0.002 0.000 0.191 56 E C 1.502 178.255 176.600 0.254 0.000 0.987 56 E CA 1.758 58.372 56.400 0.356 0.000 0.799 56 E CB 0.050 29.881 29.700 0.219 0.000 0.752 56 E HN 0.237 nan 8.360 nan 0.000 0.449 57 T N 1.681 116.375 114.554 0.234 0.000 2.684 57 T HA -0.180 4.171 4.350 0.002 0.000 0.267 57 T C 1.750 176.614 174.700 0.274 0.000 1.036 57 T CA 1.226 63.459 62.100 0.223 0.000 1.148 57 T CB -0.312 68.687 68.868 0.218 0.000 0.863 57 T HN 0.126 nan 8.240 nan 0.000 0.436 58 L N 0.663 122.062 121.223 0.292 0.000 2.083 58 L HA 0.040 4.381 4.340 0.002 0.000 0.209 58 L C 1.973 179.043 176.870 0.332 0.000 1.083 58 L CA 1.560 56.528 54.840 0.214 0.000 0.752 58 L CB -1.073 41.039 42.059 0.089 0.000 0.899 58 L HN 0.148 nan 8.230 nan 0.000 0.433 59 F N 0.660 120.723 119.950 0.188 0.000 2.171 59 F HA -0.041 4.486 4.527 0.001 0.000 0.300 59 F C 2.289 178.088 175.800 -0.002 0.000 1.090 59 F CA 1.124 59.100 58.000 -0.039 0.000 1.293 59 F CB -1.206 37.560 39.000 -0.389 0.000 1.013 59 F HN 0.187 nan 8.300 nan 0.000 0.486 60 G N -0.186 108.721 108.800 0.178 0.000 2.418 60 G HA2 -0.226 3.735 3.960 0.002 0.000 0.217 60 G HA3 -0.226 3.735 3.960 0.002 0.000 0.217 60 G C 1.607 176.593 174.900 0.143 0.000 1.158 60 G CA 0.626 45.776 45.100 0.084 0.000 0.771 60 G HN 0.301 nan 8.290 nan 0.000 0.545 61 E N 0.374 120.691 120.200 0.196 0.000 2.110 61 E HA -0.074 4.277 4.350 0.002 0.000 0.193 61 E C 2.845 179.550 176.600 0.175 0.000 0.988 61 E CA 0.598 57.117 56.400 0.198 0.000 0.804 61 E CB -0.444 29.419 29.700 0.272 0.000 0.745 61 E HN 0.316 nan 8.360 nan 0.000 0.458 62 V N 1.120 121.159 119.914 0.207 0.000 2.287 62 V HA -0.238 3.883 4.120 0.002 0.000 0.248 62 V C 2.577 178.803 176.094 0.220 0.000 1.053 62 V CA 1.422 63.858 62.300 0.226 0.000 1.027 62 V CB -0.519 31.521 31.823 0.362 0.000 0.646 62 V HN 0.067 nan 8.190 nan 0.000 0.447 63 V N -0.233 119.811 119.914 0.217 0.000 2.295 63 V HA -0.272 3.849 4.120 0.002 0.000 0.246 63 V C 2.293 178.530 176.094 0.239 0.000 1.049 63 V CA 2.118 64.541 62.300 0.205 0.000 1.024 63 V CB -0.580 31.311 31.823 0.113 0.000 0.648 63 V HN 0.446 nan 8.190 nan 0.000 0.447 64 L N -0.325 121.002 121.223 0.173 0.000 2.083 64 L HA -0.152 4.189 4.340 0.002 0.000 0.209 64 L C 2.631 179.584 176.870 0.138 0.000 1.083 64 L CA 1.609 56.533 54.840 0.139 0.000 0.752 64 L CB -0.658 41.465 42.059 0.106 0.000 0.899 64 L HN 0.286 nan 8.230 nan 0.000 0.433 65 S N -0.868 114.919 115.700 0.144 0.000 2.368 65 S HA -0.169 4.302 4.470 0.002 0.000 0.225 65 S C 2.029 176.714 174.600 0.141 0.000 1.030 65 S CA 1.806 60.082 58.200 0.126 0.000 0.999 65 S CB -0.248 63.021 63.200 0.115 0.000 0.844 65 S HN 0.430 nan 8.310 nan 0.000 0.459 66 T N 2.257 116.922 114.554 0.185 0.000 2.746 66 T HA -0.021 4.330 4.350 0.002 0.000 0.267 66 T C 2.126 177.014 174.700 0.313 0.000 1.039 66 T CA 1.177 63.412 62.100 0.225 0.000 1.142 66 T CB -0.461 68.537 68.868 0.216 0.000 0.866 66 T HN 0.448 nan 8.240 nan 0.000 0.444 67 A N 0.938 123.967 122.820 0.349 0.000 1.902 67 A HA -0.105 4.216 4.320 0.002 0.000 0.217 67 A C 2.565 180.176 177.584 0.044 0.000 1.181 67 A CA 2.155 54.285 52.037 0.154 0.000 0.623 67 A CB -1.068 17.920 19.000 -0.020 0.000 0.818 67 A HN 0.456 nan 8.150 nan 0.000 0.443 68 S N -0.842 114.895 115.700 0.062 0.000 2.368 68 S HA -0.229 4.242 4.470 0.002 0.000 0.225 68 S C 2.172 176.798 174.600 0.044 0.000 1.030 68 S CA 1.739 59.959 58.200 0.034 0.000 0.999 68 S CB -0.371 62.855 63.200 0.044 0.000 0.844 68 S HN 0.679 nan 8.310 nan 0.000 0.459 69 Q N 0.035 119.879 119.800 0.074 0.000 2.050 69 Q HA -0.069 4.272 4.340 0.002 0.000 0.202 69 Q C 2.317 178.359 176.000 0.070 0.000 0.980 69 Q CA 1.798 57.643 55.803 0.069 0.000 0.840 69 Q CB -0.315 28.471 28.738 0.081 0.000 0.898 69 Q HN 0.448 nan 8.270 nan 0.000 0.424 70 V N 1.730 121.706 119.914 0.104 0.000 2.295 70 V HA -0.270 3.851 4.120 0.002 0.000 0.246 70 V C 1.865 177.989 176.094 0.051 0.000 1.049 70 V CA 1.729 64.094 62.300 0.108 0.000 1.024 70 V CB -0.591 31.358 31.823 0.210 0.000 0.648 70 V HN 0.428 nan 8.190 nan 0.000 0.447 71 N N 0.145 118.852 118.700 0.011 0.000 2.223 71 N HA -0.166 4.575 4.740 0.002 0.000 0.185 71 N C 1.487 176.987 175.510 -0.016 0.000 1.016 71 N CA 1.529 54.561 53.050 -0.030 0.000 0.863 71 N CB -0.232 38.209 38.487 -0.077 0.000 0.983 71 N HN 0.507 nan 8.380 nan 0.000 0.429 72 D N 1.189 121.590 120.400 0.001 0.000 2.117 72 D HA -0.057 4.584 4.640 0.002 0.000 0.197 72 D C 2.094 178.397 176.300 0.005 0.000 0.987 72 D CA 0.544 54.546 54.000 0.002 0.000 0.829 72 D CB -0.200 40.606 40.800 0.012 0.000 0.961 72 D HN 0.316 nan 8.370 nan 0.000 0.460 73 I N 0.723 121.302 120.570 0.016 0.000 2.202 73 I HA -0.216 3.955 4.170 0.002 0.000 0.242 73 I C 2.119 178.241 176.117 0.009 0.000 1.091 73 I CA 0.512 61.821 61.300 0.016 0.000 1.368 73 I CB -0.126 37.891 38.000 0.028 0.000 1.058 73 I HN -0.030 nan 8.210 nan 0.000 0.410 74 I N 0.940 121.516 120.570 0.010 0.000 2.226 74 I HA -0.256 3.915 4.170 0.002 0.000 0.245 74 I C 2.469 178.576 176.117 -0.017 0.000 1.100 74 I CA 1.644 62.946 61.300 0.003 0.000 1.374 74 I CB -1.361 36.646 38.000 0.013 0.000 1.057 74 I HN 0.341 nan 8.210 nan 0.000 0.413 75 E N 0.606 120.792 120.200 -0.023 0.000 2.118 75 E HA -0.176 4.175 4.350 0.002 0.000 0.195 75 E C 2.323 178.912 176.600 -0.018 0.000 0.992 75 E CA 1.683 58.067 56.400 -0.028 0.000 0.804 75 E CB -0.041 29.642 29.700 -0.027 0.000 0.741 75 E HN 0.407 nan 8.360 nan 0.000 0.458 76 S N 0.538 116.232 115.700 -0.010 0.000 2.368 76 S HA -0.147 4.324 4.470 0.002 0.000 0.224 76 S C 2.392 176.988 174.600 -0.006 0.000 1.029 76 S CA 1.361 59.558 58.200 -0.005 0.000 0.988 76 S CB -0.271 62.929 63.200 -0.000 0.000 0.838 76 S HN 0.334 nan 8.310 nan 0.000 0.462 77 V N 1.607 121.516 119.914 -0.009 0.000 2.453 77 V HA -0.100 4.021 4.120 0.002 0.000 0.247 77 V C 2.423 178.508 176.094 -0.014 0.000 1.048 77 V CA 1.870 64.163 62.300 -0.011 0.000 1.049 77 V CB -1.994 29.819 31.823 -0.016 0.000 0.672 77 V HN 0.640 nan 8.190 nan 0.000 0.457 78 T N -2.188 112.352 114.554 -0.023 0.000 2.821 78 T HA -0.176 4.175 4.350 0.002 0.000 0.267 78 T C 1.871 176.565 174.700 -0.009 0.000 1.046 78 T CA 1.991 64.075 62.100 -0.028 0.000 1.139 78 T CB -1.166 67.664 68.868 -0.063 0.000 0.871 78 T HN 0.513 nan 8.240 nan 0.000 0.454 79 T N 2.523 117.071 114.554 -0.010 0.000 2.746 79 T HA 0.082 4.433 4.350 0.002 0.000 0.267 79 T C 1.892 176.596 174.700 0.006 0.000 1.039 79 T CA 1.243 63.342 62.100 -0.002 0.000 1.142 79 T CB -0.554 68.311 68.868 -0.004 0.000 0.866 79 T HN 0.304 nan 8.240 nan 0.000 0.444 80 L N 0.461 121.687 121.223 0.006 0.000 2.042 80 L HA -0.093 4.248 4.340 0.002 0.000 0.210 80 L C 2.466 179.348 176.870 0.019 0.000 1.076 80 L CA 0.830 55.677 54.840 0.011 0.000 0.749 80 L CB -0.629 41.436 42.059 0.010 0.000 0.893 80 L HN 0.230 nan 8.230 nan 0.000 0.432 81 L N 0.156 121.392 121.223 0.023 0.000 2.079 81 L HA -0.216 4.125 4.340 0.002 0.000 0.210 81 L C 2.769 179.665 176.870 0.044 0.000 1.081 81 L CA 2.211 57.075 54.840 0.040 0.000 0.752 81 L CB -0.721 41.372 42.059 0.057 0.000 0.896 81 L HN 0.391 nan 8.230 nan 0.000 0.433 82 S N -1.481 114.241 115.700 0.037 0.000 2.442 82 S HA -0.168 4.302 4.470 0.002 0.000 0.236 82 S C 1.575 176.184 174.600 0.016 0.000 1.007 82 S CA 1.252 59.470 58.200 0.031 0.000 0.965 82 S CB -0.625 62.590 63.200 0.025 0.000 0.773 82 S HN 0.712 nan 8.310 nan 0.000 0.504 83 E N 1.003 121.211 120.200 0.013 0.000 2.474 83 E HA 0.402 4.753 4.350 0.002 0.000 0.195 83 E C 0.499 177.100 176.600 0.003 0.000 1.039 83 E CA 0.083 56.486 56.400 0.005 0.000 0.881 83 E CB 0.396 30.101 29.700 0.008 0.000 0.970 83 E HN 0.669 nan 8.360 nan 0.000 0.486 84 A N 0.857 123.684 122.820 0.011 0.000 2.354 84 A HA 0.249 4.570 4.320 0.002 0.000 0.269 84 A C 0.851 178.406 177.584 -0.048 0.000 1.109 84 A CA -0.272 51.775 52.037 0.016 0.000 0.800 84 A CB 0.293 19.325 19.000 0.053 0.000 1.045 84 A HN 0.148 nan 8.150 nan 0.000 0.489 85 I N 0.596 121.090 120.570 -0.127 0.000 2.480 85 I HA -0.012 4.159 4.170 0.002 0.000 0.251 85 I C 0.136 175.936 176.117 -0.528 0.000 1.124 85 I CA 0.739 61.803 61.300 -0.392 0.000 1.444 85 I CB -0.146 37.453 38.000 -0.669 0.000 1.098 85 I HN 0.588 nan 8.210 nan 0.000 0.428 89 G N 0.840 109.690 108.800 0.084 0.000 2.418 89 G HA2 -0.177 3.784 3.960 0.002 0.000 0.217 89 G HA3 -0.177 3.784 3.960 0.002 0.000 0.217 89 G C 1.349 176.288 174.900 0.066 0.000 1.158 89 G CA 1.213 46.350 45.100 0.061 0.000 0.771 89 G HN 0.381 nan 8.290 nan 0.000 0.545 90 G N 0.868 109.723 108.800 0.093 0.000 2.421 90 G HA2 -0.154 3.807 3.960 0.002 0.000 0.216 90 G HA3 -0.154 3.807 3.960 0.002 0.000 0.216 90 G C 1.816 176.740 174.900 0.039 0.000 1.171 90 G CA 0.766 45.908 45.100 0.069 0.000 0.775 90 G HN 0.419 nan 8.290 nan 0.000 0.543 91 L N -0.188 121.056 121.223 0.034 0.000 2.093 91 L HA -0.098 4.243 4.340 0.002 0.000 0.208 91 L C 3.170 180.022 176.870 -0.030 0.000 1.085 91 L CA 1.067 55.901 54.840 -0.010 0.000 0.755 91 L CB -0.382 41.661 42.059 -0.026 0.000 0.904 91 L HN 0.277 nan 8.230 nan 0.000 0.435 92 Q N -0.682 119.114 119.800 -0.006 0.000 2.061 92 Q HA -0.248 4.093 4.340 0.002 0.000 0.204 92 Q C 2.333 178.324 176.000 -0.016 0.000 0.984 92 Q CA 1.370 57.166 55.803 -0.012 0.000 0.846 92 Q CB -0.088 28.650 28.738 0.001 0.000 0.902 92 Q HN 0.460 nan 8.270 nan 0.000 0.421 93 Q N 0.286 120.084 119.800 -0.004 0.000 2.084 93 Q HA -0.156 4.185 4.340 0.002 0.000 0.202 93 Q C 2.196 178.183 176.000 -0.021 0.000 0.978 93 Q CA 0.933 56.733 55.803 -0.005 0.000 0.844 93 Q CB -0.424 28.319 28.738 0.009 0.000 0.898 93 Q HN 0.293 nan 8.270 nan 0.000 0.426 94 L N 0.733 121.937 121.223 -0.031 0.000 2.017 94 L HA -0.085 4.256 4.340 0.002 0.000 0.208 94 L C 2.159 178.969 176.870 -0.100 0.000 1.073 94 L CA 2.231 57.036 54.840 -0.059 0.000 0.745 94 L CB -1.007 41.017 42.059 -0.059 0.000 0.894 94 L HN 0.125 nan 8.230 nan 0.000 0.432 95 A N -0.309 122.445 122.820 -0.110 0.000 1.908 95 A HA -0.244 4.077 4.320 0.002 0.000 0.218 95 A C 2.408 179.942 177.584 -0.083 0.000 1.181 95 A CA 1.973 53.930 52.037 -0.134 0.000 0.627 95 A CB -0.590 18.343 19.000 -0.113 0.000 0.818 95 A HN 0.535 nan 8.150 nan 0.000 0.445 96 R N -0.801 119.671 120.500 -0.046 0.000 2.081 96 R HA -0.086 4.255 4.340 0.002 0.000 0.235 96 R C 2.476 178.761 176.300 -0.025 0.000 1.131 96 R CA 1.586 57.673 56.100 -0.021 0.000 0.960 96 R CB -0.288 30.006 30.300 -0.009 0.000 0.856 96 R HN 0.491 nan 8.270 nan 0.000 0.436 97 R N 0.467 120.946 120.500 -0.034 0.000 2.092 97 R HA -0.039 4.301 4.340 0.002 0.000 0.231 97 R C 2.366 178.644 176.300 -0.037 0.000 1.119 97 R CA 1.033 57.117 56.100 -0.028 0.000 0.970 97 R CB -0.348 29.938 30.300 -0.023 0.000 0.864 97 R HN 0.211 nan 8.270 nan 0.000 0.440 98 L N 0.293 121.468 121.223 -0.080 0.000 2.012 98 L HA -0.211 4.130 4.340 0.002 0.000 0.210 98 L C 2.461 179.295 176.870 -0.060 0.000 1.073 98 L CA 1.074 55.849 54.840 -0.109 0.000 0.748 98 L CB -0.391 41.491 42.059 -0.295 0.000 0.891 98 L HN 0.151 nan 8.230 nan 0.000 0.431 99 I N -0.098 120.442 120.570 -0.051 0.000 2.226 99 I HA -0.265 3.906 4.170 0.002 0.000 0.245 99 I C 2.604 178.721 176.117 -0.000 0.000 1.100 99 I CA 1.480 62.774 61.300 -0.010 0.000 1.374 99 I CB -0.198 37.812 38.000 0.017 0.000 1.057 99 I HN 0.154 nan 8.210 nan 0.000 0.413 100 A N -0.541 122.277 122.820 -0.003 0.000 1.902 100 A HA -0.158 4.163 4.320 0.002 0.000 0.217 100 A C 2.354 179.945 177.584 0.012 0.000 1.181 100 A CA 2.133 54.171 52.037 0.003 0.000 0.623 100 A CB -1.136 17.865 19.000 0.001 0.000 0.818 100 A HN 0.310 nan 8.150 nan 0.000 0.443 101 V N 0.196 120.121 119.914 0.018 0.000 2.270 101 V HA -0.098 4.022 4.120 0.002 0.000 0.245 101 V C 1.630 177.758 176.094 0.056 0.000 1.043 101 V CA 1.105 63.427 62.300 0.037 0.000 1.014 101 V CB -0.813 31.036 31.823 0.043 0.000 0.645 101 V HN 0.454 nan 8.190 nan 0.000 0.447 105 E N 1.677 121.869 120.200 -0.014 0.000 2.085 105 E HA -0.187 4.163 4.350 0.002 0.000 0.194 105 E C 1.210 177.796 176.600 -0.024 0.000 0.994 105 E CA 1.725 58.112 56.400 -0.021 0.000 0.801 105 E CB 0.231 29.921 29.700 -0.017 0.000 0.743 105 E HN 0.490 nan 8.360 nan 0.000 0.453 106 E N -0.011 120.178 120.200 -0.017 0.000 2.106 106 E HA -0.141 4.210 4.350 0.002 0.000 0.192 106 E C 2.121 178.702 176.600 -0.030 0.000 0.984 106 E CA 0.583 56.973 56.400 -0.017 0.000 0.806 106 E CB -0.453 29.243 29.700 -0.007 0.000 0.750 106 E HN 0.271 nan 8.360 nan 0.000 0.458 107 L N 0.814 122.017 121.223 -0.033 0.000 2.046 107 L HA -0.119 4.221 4.340 0.002 0.000 0.208 107 L C 2.221 179.021 176.870 -0.116 0.000 1.077 107 L CA 1.318 56.117 54.840 -0.069 0.000 0.747 107 L CB -0.476 41.565 42.059 -0.029 0.000 0.896 107 L HN 0.056 nan 8.230 nan 0.000 0.432 108 L N -0.922 120.252 121.223 -0.082 0.000 2.046 108 L HA -0.231 4.110 4.340 0.002 0.000 0.208 108 L C 2.544 179.355 176.870 -0.099 0.000 1.077 108 L CA 1.392 56.174 54.840 -0.097 0.000 0.747 108 L CB -0.610 41.407 42.059 -0.071 0.000 0.896 108 L HN 0.227 nan 8.230 nan 0.000 0.432 109 K N -0.133 120.226 120.400 -0.068 0.000 2.057 109 K HA -0.211 4.110 4.320 0.002 0.000 0.207 109 K C 2.043 178.613 176.600 -0.051 0.000 1.049 109 K CA 1.217 57.475 56.287 -0.048 0.000 0.931 109 K CB -0.305 32.181 32.500 -0.024 0.000 0.714 109 K HN 0.067 nan 8.250 nan 0.000 0.440 110 L N 1.680 122.863 121.223 -0.067 0.000 2.046 110 L HA -0.156 4.185 4.340 0.002 0.000 0.208 110 L C 2.143 178.911 176.870 -0.170 0.000 1.077 110 L CA 1.566 56.365 54.840 -0.068 0.000 0.747 110 L CB -0.266 41.745 42.059 -0.081 0.000 0.896 110 L HN 0.044 nan 8.230 nan 0.000 0.432 111 R N -0.811 119.526 120.500 -0.272 0.000 2.096 111 R HA -0.226 4.115 4.340 0.002 0.000 0.240 111 R C 2.461 178.638 176.300 -0.204 0.000 1.139 111 R CA 1.898 57.796 56.100 -0.335 0.000 0.952 111 R CB -0.516 29.600 30.300 -0.307 0.000 0.854 111 R HN 0.375 nan 8.270 nan 0.000 0.436 112 R N 1.060 121.476 120.500 -0.141 0.000 2.091 112 R HA -0.135 4.206 4.340 0.002 0.000 0.238 112 R C 2.280 178.541 176.300 -0.065 0.000 1.136 112 R CA 1.377 57.418 56.100 -0.098 0.000 0.959 112 R CB -0.255 30.003 30.300 -0.071 0.000 0.856 112 R HN 0.200 nan 8.270 nan 0.000 0.437 113 L N 0.253 121.457 121.223 -0.031 0.000 2.046 113 L HA -0.184 4.156 4.340 0.002 0.000 0.208 113 L C 2.461 179.310 176.870 -0.035 0.000 1.077 113 L CA 1.209 56.071 54.840 0.036 0.000 0.747 113 L CB -0.396 41.767 42.059 0.173 0.000 0.896 113 L HN 0.256 nan 8.230 nan 0.000 0.432 114 I N -0.037 120.460 120.570 -0.121 0.000 2.163 114 I HA -0.327 3.844 4.170 0.002 0.000 0.243 114 I C 2.424 178.446 176.117 -0.159 0.000 1.085 114 I CA 1.601 62.771 61.300 -0.216 0.000 1.347 114 I CB -0.197 37.663 38.000 -0.234 0.000 1.044 114 I HN 0.166 nan 8.210 nan 0.000 0.408 115 I N 0.593 121.089 120.570 -0.124 0.000 2.252 115 I HA -0.254 3.917 4.170 0.002 0.000 0.245 115 I C 2.757 178.830 176.117 -0.074 0.000 1.102 115 I CA 1.194 62.438 61.300 -0.093 0.000 1.385 115 I CB -0.469 37.477 38.000 -0.091 0.000 1.064 115 I HN 0.169 nan 8.210 nan 0.000 0.414 116 A N 0.618 123.401 122.820 -0.062 0.000 1.978 116 A HA -0.179 4.142 4.320 0.002 0.000 0.220 116 A C 1.771 179.323 177.584 -0.054 0.000 1.170 116 A CA 1.657 53.671 52.037 -0.039 0.000 0.636 116 A CB -0.523 18.470 19.000 -0.012 0.000 0.810 116 A HN 0.453 nan 8.150 nan 0.000 0.448 117 N N -0.249 118.395 118.700 -0.093 0.000 2.276 117 N HA 0.257 4.998 4.740 0.002 0.000 0.212 117 N C 1.374 176.798 175.510 -0.144 0.000 1.127 117 N CA 0.698 53.666 53.050 -0.137 0.000 0.834 117 N CB 0.270 38.626 38.487 -0.219 0.000 1.014 117 N HN 0.464 nan 8.380 nan 0.000 0.491 118 A N 0.865 123.621 122.820 -0.107 0.000 1.940 118 A HA -0.163 4.158 4.320 0.002 0.000 0.219 118 A C 1.781 179.316 177.584 -0.082 0.000 1.176 118 A CA 1.410 53.390 52.037 -0.094 0.000 0.631 118 A CB 0.007 18.963 19.000 -0.073 0.000 0.814 118 A HN 0.141 nan 8.150 nan 0.000 0.446 119 D N -1.371 118.988 120.400 -0.070 0.000 2.201 119 D HA 0.035 4.676 4.640 0.002 0.000 0.209 119 D C 1.445 177.708 176.300 -0.063 0.000 0.961 119 D CA 0.286 54.252 54.000 -0.056 0.000 0.861 119 D CB -0.107 40.670 40.800 -0.038 0.000 0.997 119 D HN 0.430 nan 8.370 nan 0.000 0.486 123 Q N 1.443 121.189 119.800 -0.090 0.000 2.226 123 Q HA -0.055 4.286 4.340 0.002 0.000 0.204 123 Q C 1.691 177.643 176.000 -0.081 0.000 0.975 123 Q CA 1.253 57.015 55.803 -0.067 0.000 0.866 123 Q CB -0.688 28.019 28.738 -0.052 0.000 0.915 123 Q HN 0.453 nan 8.270 nan 0.000 0.440 124 L N 0.570 121.696 121.223 -0.161 0.000 2.005 124 L HA -0.050 4.291 4.340 0.002 0.000 0.207 124 L C 2.665 179.495 176.870 -0.066 0.000 1.072 124 L CA 1.378 56.093 54.840 -0.208 0.000 0.744 124 L CB -1.090 40.681 42.059 -0.481 0.000 0.895 124 L HN 0.359 nan 8.230 nan 0.000 0.433 125 G N -0.369 108.393 108.800 -0.064 0.000 2.422 125 G HA2 -0.198 3.763 3.960 0.002 0.000 0.218 125 G HA3 -0.198 3.763 3.960 0.002 0.000 0.218 125 G C 1.759 176.720 174.900 0.103 0.000 1.146 125 G CA 0.290 45.413 45.100 0.038 0.000 0.769 125 G HN 0.245 nan 8.290 nan 0.000 0.547 126 R N 0.450 120.976 120.500 0.042 0.000 2.081 126 R HA 0.001 4.342 4.340 0.002 0.000 0.235 126 R C 3.028 179.386 176.300 0.097 0.000 1.131 126 R CA 1.158 57.299 56.100 0.068 0.000 0.960 126 R CB -0.383 29.930 30.300 0.022 0.000 0.856 126 R HN 0.354 nan 8.270 nan 0.000 0.436 127 A N 1.202 124.065 122.820 0.072 0.000 1.877 127 A HA -0.201 4.120 4.320 0.002 0.000 0.216 127 A C 1.919 179.557 177.584 0.091 0.000 1.186 127 A CA 1.043 53.120 52.037 0.067 0.000 0.620 127 A CB -1.009 18.027 19.000 0.060 0.000 0.822 127 A HN 0.625 nan 8.150 nan 0.000 0.443 128 W N -0.641 120.670 121.300 0.019 0.000 2.335 128 W HA -0.265 4.395 4.660 0.001 0.000 0.311 128 W C 2.031 178.610 176.519 0.100 0.000 1.213 128 W CA 2.096 59.469 57.345 0.047 0.000 1.274 128 W CB -0.517 28.961 29.460 0.031 0.000 1.148 128 W HN 0.495 nan 8.180 nan 0.000 0.498 129 Y N 1.749 122.015 120.300 -0.056 0.000 2.145 129 Y HA -0.246 4.305 4.550 0.001 0.000 0.286 129 Y C 2.510 178.345 175.900 -0.109 0.000 1.145 129 Y CA 2.778 60.812 58.100 -0.109 0.000 1.148 129 Y CB -0.708 37.711 38.460 -0.068 0.000 0.981 129 Y HN 0.055 nan 8.280 nan 0.000 0.507 130 E N -0.594 119.545 120.200 -0.102 0.000 2.046 130 E HA -0.139 4.212 4.350 0.002 0.000 0.190 130 E C 1.910 178.378 176.600 -0.220 0.000 0.982 130 E CA 1.099 57.407 56.400 -0.154 0.000 0.800 130 E CB -0.006 29.670 29.700 -0.040 0.000 0.756 130 E HN 0.241 nan 8.360 nan 0.000 0.449 131 K N -0.009 120.260 120.400 -0.218 0.000 2.361 131 K HA 0.090 4.411 4.320 0.002 0.000 0.196 131 K C 1.635 178.006 176.600 -0.381 0.000 1.039 131 K CA 0.640 56.790 56.287 -0.228 0.000 1.001 131 K CB 0.464 32.892 32.500 -0.121 0.000 0.795 131 K HN 0.149 nan 8.250 nan 0.000 0.495 132 G N 0.166 108.544 108.800 -0.704 0.000 2.728 132 G HA2 -0.093 3.868 3.960 0.002 0.000 0.223 132 G HA3 -0.093 3.868 3.960 0.002 0.000 0.223 132 G C 1.330 175.741 174.900 -0.815 0.000 1.379 132 G CA -0.181 44.212 45.100 -1.179 0.000 0.870 132 G HN 0.147 nan 8.290 nan 0.000 0.591 133 F N 1.618 120.982 119.950 -0.977 0.000 2.051 133 F HA 0.006 4.534 4.527 0.001 0.000 0.296 133 F C 2.802 178.277 175.800 -0.543 0.000 1.122 133 F CA 2.308 59.957 58.000 -0.585 0.000 1.201 133 F CB -0.001 38.740 39.000 -0.432 0.000 0.978 133 F HN 0.211 nan 8.300 nan 0.000 0.472 134 E N 0.100 120.106 120.200 -0.325 0.000 2.110 134 E HA -0.194 4.157 4.350 0.002 0.000 0.193 134 E C 1.387 177.845 176.600 -0.236 0.000 0.988 134 E CA 0.471 56.727 56.400 -0.240 0.000 0.804 134 E CB -0.201 29.364 29.700 -0.225 0.000 0.745 134 E HN 0.313 nan 8.360 nan 0.000 0.458 138 A N 0.028 122.739 122.820 -0.181 0.000 1.902 138 A HA -0.197 4.123 4.320 0.002 0.000 0.217 138 A C 2.306 179.821 177.584 -0.115 0.000 1.181 138 A CA 2.495 54.524 52.037 -0.012 0.000 0.623 138 A CB -0.482 18.518 19.000 -0.001 0.000 0.818 138 A HN 0.379 nan 8.150 nan 0.000 0.443 139 S N -0.890 114.710 115.700 -0.168 0.000 2.356 139 S HA -0.147 4.324 4.470 0.002 0.000 0.223 139 S C 2.060 176.539 174.600 -0.203 0.000 1.032 139 S CA 2.256 60.365 58.200 -0.151 0.000 1.005 139 S CB -0.636 62.484 63.200 -0.134 0.000 0.867 139 S HN 0.614 nan 8.310 nan 0.000 0.449 140 T N 2.085 116.460 114.554 -0.297 0.000 2.746 140 T HA 0.039 4.390 4.350 0.002 0.000 0.267 140 T C 2.094 176.408 174.700 -0.643 0.000 1.039 140 T CA 1.286 63.091 62.100 -0.491 0.000 1.142 140 T CB -0.743 67.845 68.868 -0.467 0.000 0.866 140 T HN 0.533 nan 8.240 nan 0.000 0.444 141 A N 1.142 123.722 122.820 -0.400 0.000 1.902 141 A HA -0.106 4.215 4.320 0.002 0.000 0.217 141 A C 2.580 180.123 177.584 -0.068 0.000 1.181 141 A CA 2.107 54.033 52.037 -0.184 0.000 0.623 141 A CB -1.112 17.881 19.000 -0.013 0.000 0.818 141 A HN 0.447 nan 8.150 nan 0.000 0.443 142 S N -1.212 114.443 115.700 -0.076 0.000 2.368 142 S HA -0.215 4.256 4.470 0.002 0.000 0.225 142 S C 2.107 176.701 174.600 -0.010 0.000 1.030 142 S CA 1.619 59.800 58.200 -0.031 0.000 0.999 142 S CB -0.969 62.206 63.200 -0.041 0.000 0.844 142 S HN 0.792 nan 8.310 nan 0.000 0.459 143 C N 1.003 120.271 119.300 -0.053 0.000 2.432 143 C HA -0.028 4.433 4.460 0.002 0.000 0.277 143 C C 2.340 177.436 174.990 0.177 0.000 1.249 143 C CA 0.875 59.901 59.018 0.013 0.000 1.725 143 C CB -2.085 25.624 27.740 -0.051 0.000 2.028 143 C HN 0.625 nan 8.230 nan 0.000 0.477 144 F N 1.136 121.085 119.950 -0.001 0.000 2.216 144 F HA -0.026 4.502 4.527 0.002 0.000 0.300 144 F C 2.491 178.297 175.800 0.009 0.000 1.085 144 F CA 1.713 59.720 58.000 0.012 0.000 1.326 144 F CB -1.597 37.408 39.000 0.007 0.000 1.027 144 F HN 0.330 nan 8.300 nan 0.000 0.497 145 Q N 1.042 120.959 119.800 0.194 0.000 2.050 145 Q HA -0.176 4.165 4.340 0.002 0.000 0.202 145 Q C 2.018 178.066 176.000 0.079 0.000 0.980 145 Q CA 1.870 57.736 55.803 0.106 0.000 0.840 145 Q CB -0.234 28.544 28.738 0.067 0.000 0.898 145 Q HN 0.306 nan 8.270 nan 0.000 0.424 146 K N -0.336 120.110 120.400 0.076 0.000 2.057 146 K HA -0.090 4.231 4.320 0.002 0.000 0.207 146 K C 2.120 178.755 176.600 0.058 0.000 1.049 146 K CA 1.395 57.714 56.287 0.054 0.000 0.931 146 K CB -0.216 32.310 32.500 0.043 0.000 0.714 146 K HN 0.220 nan 8.250 nan 0.000 0.440 147 L N 0.620 121.896 121.223 0.088 0.000 2.083 147 L HA -0.175 4.166 4.340 0.002 0.000 0.209 147 L C 2.360 179.257 176.870 0.045 0.000 1.083 147 L CA 1.191 56.073 54.840 0.071 0.000 0.752 147 L CB -0.660 41.459 42.059 0.100 0.000 0.899 147 L HN 0.225 nan 8.230 nan 0.000 0.433 148 T N -0.594 113.992 114.554 0.052 0.000 2.737 148 T HA -0.117 4.234 4.350 0.002 0.000 0.265 148 T C 1.685 176.401 174.700 0.026 0.000 1.038 148 T CA 1.311 63.431 62.100 0.033 0.000 1.144 148 T CB -0.239 68.652 68.868 0.038 0.000 0.866 148 T HN 0.289 nan 8.240 nan 0.000 0.434 149 N N 1.306 120.024 118.700 0.030 0.000 2.205 149 N HA -0.049 4.692 4.740 0.002 0.000 0.186 149 N C 1.693 177.211 175.510 0.014 0.000 1.015 149 N CA 0.882 53.944 53.050 0.020 0.000 0.862 149 N CB -0.210 38.290 38.487 0.020 0.000 0.986 149 N HN 0.409 nan 8.380 nan 0.000 0.429 150 R N -0.276 120.233 120.500 0.015 0.000 2.310 150 R HA 0.158 4.499 4.340 0.002 0.000 0.202 150 R C 0.889 177.190 176.300 0.002 0.000 0.933 150 R CA 0.437 56.540 56.100 0.006 0.000 1.054 150 R CB 0.092 30.396 30.300 0.005 0.000 0.985 150 R HN 0.178 nan 8.270 nan 0.000 0.489 151 G N 1.020 109.824 108.800 0.006 0.000 2.160 151 G HA2 -0.278 3.683 3.960 0.002 0.000 0.251 151 G HA3 -0.278 3.683 3.960 0.002 0.000 0.251 151 G C 0.589 175.489 174.900 0.001 0.000 1.008 151 G CA 0.159 45.260 45.100 0.003 0.000 0.724 151 G HN 0.310 nan 8.290 nan 0.000 0.514 152 L N -0.559 120.666 121.223 0.003 0.000 2.249 152 L HA 0.409 4.750 4.340 0.002 0.000 0.207 152 L C 1.775 178.651 176.870 0.009 0.000 1.090 152 L CA 1.259 56.100 54.840 0.002 0.000 0.802 152 L CB -0.165 41.895 42.059 0.002 0.000 0.947 152 L HN 0.641 nan 8.230 nan 0.000 0.453 153 I N -4.332 116.240 120.570 0.004 0.000 3.343 153 I HA 0.545 4.716 4.170 0.002 0.000 0.315 153 I C -1.032 175.081 176.117 -0.006 0.000 1.153 153 I CA -0.929 60.366 61.300 -0.008 0.000 0.952 153 I CB 2.068 40.041 38.000 -0.045 0.000 1.287 153 I HN -0.305 nan 8.210 nan 0.000 0.472 154 Q N 2.405 122.204 119.800 -0.002 0.000 2.695 154 Q HA 0.380 4.721 4.340 0.002 0.000 0.246 154 Q C -1.428 174.610 176.000 0.064 0.000 0.961 154 Q CA -0.373 55.444 55.803 0.024 0.000 0.708 154 Q CB 0.943 29.695 28.738 0.024 0.000 1.282 154 Q HN 0.788 nan 8.270 nan 0.000 0.482 155 T N -0.346 114.212 114.554 0.007 0.000 2.963 155 T HA 0.549 4.900 4.350 0.002 0.000 0.343 155 T C 1.056 175.774 174.700 0.029 0.000 1.146 155 T CA -0.186 61.892 62.100 -0.036 0.000 1.016 155 T CB 1.232 69.994 68.868 -0.176 0.000 1.046 155 T HN 0.471 nan 8.240 nan 0.000 0.496 156 G N 1.938 110.779 108.800 0.069 0.000 2.418 156 G HA2 -0.075 3.886 3.960 0.002 0.000 0.217 156 G HA3 -0.075 3.886 3.960 0.002 0.000 0.217 156 G C 0.526 175.458 174.900 0.053 0.000 1.158 156 G CA 0.346 45.482 45.100 0.060 0.000 0.771 156 G HN 0.708 nan 8.290 nan 0.000 0.545 157 D N -0.098 120.335 120.400 0.055 0.000 2.458 157 D HA 0.276 4.917 4.640 0.002 0.000 0.258 157 D C -1.393 174.931 176.300 0.040 0.000 1.134 157 D CA -2.250 51.782 54.000 0.052 0.000 0.915 157 D CB 1.679 42.514 40.800 0.057 0.000 1.028 157 D HN 0.038 nan 8.370 nan 0.000 0.508 158 P HA -0.182 nan 4.420 nan 0.000 0.218 158 P C 1.365 178.730 177.300 0.107 0.000 1.148 158 P CA 0.764 63.941 63.100 0.128 0.000 0.822 158 P CB 0.185 31.974 31.700 0.149 0.000 0.784 159 Y N 0.562 120.836 120.300 -0.043 0.000 2.200 159 Y HA -0.144 4.407 4.550 0.002 0.000 0.290 159 Y C 2.401 178.241 175.900 -0.101 0.000 1.137 159 Y CA 1.018 59.062 58.100 -0.093 0.000 1.163 159 Y CB -0.842 37.565 38.460 -0.089 0.000 0.988 159 Y HN -0.231 nan 8.280 nan 0.000 0.518 160 L N 0.487 121.732 121.223 0.038 0.000 2.017 160 L HA -0.116 4.225 4.340 0.002 0.000 0.208 160 L C 2.437 179.083 176.870 -0.373 0.000 1.073 160 L CA 2.157 56.903 54.840 -0.157 0.000 0.745 160 L CB -1.272 40.720 42.059 -0.112 0.000 0.894 160 L HN 0.245 nan 8.230 nan 0.000 0.432 161 A N -0.525 122.157 122.820 -0.231 0.000 1.902 161 A HA -0.127 4.194 4.320 0.002 0.000 0.217 161 A C 2.457 180.184 177.584 0.238 0.000 1.181 161 A CA 1.891 53.786 52.037 -0.237 0.000 0.623 161 A CB -1.194 17.474 19.000 -0.554 0.000 0.818 161 A HN 0.585 nan 8.150 nan 0.000 0.443 162 A N 0.369 123.281 122.820 0.154 0.000 1.877 162 A HA -0.129 4.192 4.320 0.002 0.000 0.216 162 A C 2.549 180.158 177.584 0.041 0.000 1.186 162 A CA 2.534 54.595 52.037 0.039 0.000 0.620 162 A CB -1.091 17.667 19.000 -0.403 0.000 0.822 162 A HN 1.087 nan 8.150 nan 0.000 0.443 163 S N -0.539 115.061 115.700 -0.167 0.000 2.399 163 S HA -0.247 4.223 4.470 0.002 0.000 0.231 163 S C 1.727 176.479 174.600 0.254 0.000 1.022 163 S CA 1.505 59.669 58.200 -0.061 0.000 0.983 163 S CB -1.024 62.120 63.200 -0.094 0.000 0.803 163 S HN 0.774 nan 8.310 nan 0.000 0.480 164 H N 0.348 119.557 119.070 0.232 0.000 2.353 164 H HA 0.025 4.582 4.556 0.002 0.000 0.300 164 H C 2.234 177.778 175.328 0.360 0.000 1.090 164 H CA 1.180 57.412 56.048 0.308 0.000 1.327 164 H CB -0.160 29.839 29.762 0.395 0.000 1.383 164 H HN 0.313 nan 8.280 nan 0.000 0.508 165 L N 0.396 121.943 121.223 0.541 0.000 1.994 165 L HA -0.171 4.170 4.340 0.002 0.000 0.208 165 L C 1.834 178.816 176.870 0.187 0.000 1.071 165 L CA 1.557 56.563 54.840 0.276 0.000 0.745 165 L CB -0.749 41.295 42.059 -0.026 0.000 0.892 165 L HN 0.080 nan 8.230 nan 0.000 0.431 166 F N 0.352 120.341 119.950 0.065 0.000 2.134 166 F HA 0.030 4.558 4.527 0.002 0.000 0.299 166 F C 1.950 177.843 175.800 0.155 0.000 1.097 166 F CA 0.820 58.851 58.000 0.052 0.000 1.264 166 F CB -1.447 37.522 39.000 -0.052 0.000 1.001 166 F HN 0.202 nan 8.300 nan 0.000 0.479 170 L N -0.964 120.434 121.223 0.292 0.000 2.731 170 L HA 0.113 4.454 4.340 0.002 0.000 0.240 170 L C 1.799 178.831 176.870 0.270 0.000 1.120 170 L CA 0.042 55.034 54.840 0.253 0.000 0.913 170 L CB 0.003 42.204 42.059 0.237 0.000 1.213 170 L HN 0.447 nan 8.230 nan 0.000 0.515 171 W N 1.509 122.913 121.300 0.174 0.000 2.317 171 W HA -0.270 4.390 4.660 0.001 0.000 0.318 171 W C 2.002 178.596 176.519 0.125 0.000 1.227 171 W CA 1.610 59.045 57.345 0.151 0.000 1.269 171 W CB 0.156 29.706 29.460 0.149 0.000 1.155 171 W HN 0.051 nan 8.180 nan 0.000 0.484 172 I N 0.836 121.485 120.570 0.131 0.000 2.162 172 I HA -0.097 4.074 4.170 0.002 0.000 0.238 172 I C -1.089 174.972 176.117 -0.093 0.000 1.076 172 I CA 0.840 62.133 61.300 -0.011 0.000 1.353 172 I CB -3.081 34.975 38.000 0.093 0.000 1.063 172 I HN -0.149 nan 8.210 nan 0.000 0.408 176 E N 1.921 122.054 120.200 -0.111 0.000 2.085 176 E HA 0.006 4.357 4.350 0.002 0.000 0.194 176 E C 1.001 177.571 176.600 -0.050 0.000 0.994 176 E CA 1.100 57.483 56.400 -0.028 0.000 0.801 176 E CB 0.085 29.761 29.700 -0.040 0.000 0.743 176 E HN 0.376 nan 8.360 nan 0.000 0.453 180 T N -3.033 111.592 114.554 0.118 0.000 2.971 180 T HA 0.506 4.857 4.350 0.002 0.000 0.252 180 T C 1.868 176.581 174.700 0.022 0.000 1.022 180 T CA 0.985 63.122 62.100 0.062 0.000 0.980 180 T CB 0.781 69.677 68.868 0.048 0.000 1.044 180 T HN 0.907 nan 8.240 nan 0.000 0.501 181 G N 1.401 110.200 108.800 -0.002 0.000 2.328 181 G HA2 -0.317 3.644 3.960 0.002 0.000 0.256 181 G HA3 -0.317 3.644 3.960 0.002 0.000 0.256 181 G C 0.401 175.289 174.900 -0.019 0.000 1.014 181 G CA 0.427 45.517 45.100 -0.017 0.000 0.620 181 G HN 1.017 nan 8.290 nan 0.000 0.530 182 S N 0.766 116.458 115.700 -0.013 0.000 2.506 182 S HA 0.381 4.852 4.470 0.002 0.000 0.291 182 S C 0.219 174.802 174.600 -0.028 0.000 1.230 182 S CA 0.502 58.693 58.200 -0.016 0.000 1.107 182 S CB 0.149 63.343 63.200 -0.010 0.000 0.942 182 S HN 0.642 nan 8.310 nan 0.000 0.502 183 N N 3.844 122.527 118.700 -0.028 0.000 2.804 183 N HA 0.370 5.111 4.740 0.002 0.000 0.251 183 N C -1.119 174.374 175.510 -0.028 0.000 1.250 183 N CA -0.757 52.273 53.050 -0.034 0.000 0.820 183 N CB 0.479 38.945 38.487 -0.035 0.000 1.156 183 N HN 0.724 nan 8.380 nan 0.000 0.512 184 R N -0.540 119.942 120.500 -0.030 0.000 2.651 184 R HA 0.952 5.293 4.340 0.002 0.000 0.278 184 R C -1.266 175.016 176.300 -0.029 0.000 1.010 184 R CA -0.857 55.228 56.100 -0.025 0.000 0.896 184 R CB 0.658 30.948 30.300 -0.017 0.000 1.211 184 R HN 0.257 nan 8.270 nan 0.000 0.456 185 R N 0.856 121.342 120.500 -0.023 0.000 2.633 185 R HA 0.551 4.892 4.340 0.002 0.000 0.255 185 R C -0.642 175.651 176.300 -0.011 0.000 1.106 185 R CA -0.444 55.644 56.100 -0.021 0.000 0.959 185 R CB 0.243 30.523 30.300 -0.033 0.000 1.259 185 R HN 1.288 nan 8.270 nan 0.000 0.453 186 S N 0.711 116.408 115.700 -0.005 0.000 2.608 186 S HA 0.502 4.973 4.470 0.002 0.000 0.261 186 S C 1.804 176.406 174.600 0.003 0.000 1.314 186 S CA 0.409 58.608 58.200 -0.000 0.000 0.992 186 S CB 1.302 64.504 63.200 0.002 0.000 0.935 186 S HN 1.656 nan 8.310 nan 0.000 0.564 187 K N 0.653 121.056 120.400 0.004 0.000 2.057 187 K HA 0.073 4.394 4.320 0.002 0.000 0.207 187 K C 2.558 179.165 176.600 0.011 0.000 1.049 187 K CA 1.954 58.245 56.287 0.007 0.000 0.931 187 K CB -1.774 30.729 32.500 0.005 0.000 0.714 187 K HN 1.018 nan 8.250 nan 0.000 0.440 188 A N 1.412 124.238 122.820 0.011 0.000 1.908 188 A HA -0.225 4.096 4.320 0.002 0.000 0.218 188 A C 2.278 179.877 177.584 0.024 0.000 1.181 188 A CA 1.963 54.009 52.037 0.015 0.000 0.627 188 A CB -0.372 18.636 19.000 0.012 0.000 0.818 188 A HN 0.731 nan 8.150 nan 0.000 0.445 189 E N -0.562 119.652 120.200 0.023 0.000 2.047 189 E HA -0.135 4.216 4.350 0.002 0.000 0.191 189 E C 2.047 178.679 176.600 0.053 0.000 0.987 189 E CA 1.008 57.428 56.400 0.033 0.000 0.799 189 E CB -0.294 29.415 29.700 0.015 0.000 0.752 189 E HN 0.630 nan 8.360 nan 0.000 0.449 190 L N 1.489 122.733 121.223 0.035 0.000 1.990 190 L HA -0.280 4.061 4.340 0.002 0.000 0.213 190 L C 2.161 179.076 176.870 0.074 0.000 1.072 190 L CA 1.759 56.627 54.840 0.047 0.000 0.755 190 L CB -0.101 41.970 42.059 0.021 0.000 0.889 190 L HN 0.111 nan 8.230 nan 0.000 0.432 191 E N -0.579 119.650 120.200 0.047 0.000 2.051 191 E HA -0.236 4.115 4.350 0.002 0.000 0.192 191 E C 2.293 178.920 176.600 0.045 0.000 0.991 191 E CA 1.167 57.589 56.400 0.037 0.000 0.799 191 E CB -0.131 29.581 29.700 0.021 0.000 0.748 191 E HN 0.473 nan 8.360 nan 0.000 0.449 192 R N -0.107 120.426 120.500 0.054 0.000 2.105 192 R HA -0.184 4.157 4.340 0.002 0.000 0.239 192 R C 2.326 178.666 176.300 0.067 0.000 1.135 192 R CA 1.584 57.715 56.100 0.053 0.000 0.967 192 R CB -0.393 29.940 30.300 0.055 0.000 0.861 192 R HN 0.291 nan 8.270 nan 0.000 0.442 193 H N 0.454 119.532 119.070 0.013 0.000 2.299 193 H HA 0.001 4.558 4.556 0.001 0.000 0.302 193 H C 1.927 177.265 175.328 0.016 0.000 1.078 193 H CA 1.884 57.944 56.048 0.020 0.000 1.323 193 H CB -0.135 29.639 29.762 0.019 0.000 1.381 193 H HN 0.222 nan 8.280 nan 0.000 0.498 194 A N 0.538 123.382 122.820 0.041 0.000 1.908 194 A HA -0.206 4.115 4.320 0.002 0.000 0.218 194 A C 2.029 179.578 177.584 -0.058 0.000 1.181 194 A CA 2.047 54.069 52.037 -0.025 0.000 0.627 194 A CB -0.536 18.469 19.000 0.009 0.000 0.818 194 A HN 0.568 nan 8.150 nan 0.000 0.445 195 D N 0.021 120.404 120.400 -0.029 0.000 2.117 195 D HA -0.006 4.635 4.640 0.002 0.000 0.198 195 D C 2.196 178.480 176.300 -0.027 0.000 0.982 195 D CA 1.485 55.473 54.000 -0.020 0.000 0.828 195 D CB -0.509 40.288 40.800 -0.004 0.000 0.967 195 D HN 0.433 nan 8.370 nan 0.000 0.464 196 A N 0.575 123.364 122.820 -0.052 0.000 1.933 196 A HA -0.150 4.171 4.320 0.002 0.000 0.218 196 A C 2.389 179.936 177.584 -0.062 0.000 1.175 196 A CA 1.793 53.798 52.037 -0.054 0.000 0.628 196 A CB -0.517 18.444 19.000 -0.066 0.000 0.814 196 A HN 0.172 nan 8.150 nan 0.000 0.444 197 S N -0.343 115.284 115.700 -0.122 0.000 2.368 197 S HA -0.125 4.346 4.470 0.002 0.000 0.225 197 S C 1.866 176.488 174.600 0.038 0.000 1.030 197 S CA 1.420 59.578 58.200 -0.070 0.000 0.999 197 S CB -0.505 62.617 63.200 -0.130 0.000 0.844 197 S HN 0.339 nan 8.310 nan 0.000 0.459 198 V N 1.887 121.810 119.914 0.015 0.000 2.343 198 V HA -0.183 3.938 4.120 0.002 0.000 0.247 198 V C 2.504 178.676 176.094 0.129 0.000 1.051 198 V CA 1.890 64.232 62.300 0.071 0.000 1.036 198 V CB -0.625 31.207 31.823 0.014 0.000 0.654 198 V HN 0.531 nan 8.190 nan 0.000 0.451 199 E N 0.338 120.579 120.200 0.068 0.000 2.058 199 E HA -0.255 4.096 4.350 0.002 0.000 0.194 199 E C 2.231 178.868 176.600 0.063 0.000 0.997 199 E CA 1.543 57.977 56.400 0.056 0.000 0.801 199 E CB -0.230 29.484 29.700 0.023 0.000 0.746 199 E HN 0.568 nan 8.360 nan 0.000 0.450 200 A N 0.538 123.397 122.820 0.065 0.000 1.898 200 A HA -0.166 4.155 4.320 0.002 0.000 0.216 200 A C 2.020 179.653 177.584 0.082 0.000 1.181 200 A CA 1.275 53.341 52.037 0.049 0.000 0.620 200 A CB -0.937 18.087 19.000 0.041 0.000 0.819 200 A HN 0.520 nan 8.150 nan 0.000 0.442 201 F N 0.629 120.599 119.950 0.033 0.000 2.095 201 F HA -0.187 4.341 4.527 0.001 0.000 0.298 201 F C 1.872 177.721 175.800 0.081 0.000 1.104 201 F CA 1.951 60.015 58.000 0.107 0.000 1.232 201 F CB -0.208 38.866 39.000 0.125 0.000 0.987 201 F HN 0.140 nan 8.300 nan 0.000 0.475 202 L N -0.276 121.055 121.223 0.180 0.000 2.201 202 L HA -0.130 4.211 4.340 0.002 0.000 0.212 202 L C 2.706 179.532 176.870 -0.072 0.000 1.105 202 L CA 0.787 55.656 54.840 0.049 0.000 0.775 202 L CB -1.013 41.115 42.059 0.115 0.000 0.913 202 L HN 0.264 nan 8.230 nan 0.000 0.440 203 A N -0.321 122.453 122.820 -0.076 0.000 1.972 203 A HA -0.125 4.196 4.320 0.002 0.000 0.219 203 A C 2.222 179.682 177.584 -0.206 0.000 1.169 203 A CA 1.829 53.800 52.037 -0.110 0.000 0.635 203 A CB -0.469 18.482 19.000 -0.081 0.000 0.810 203 A HN 0.237 nan 8.150 nan 0.000 0.446 204 V N -2.697 117.005 119.914 -0.352 0.000 2.492 204 V HA -0.064 4.057 4.120 0.002 0.000 0.241 204 V C 1.811 177.479 176.094 -0.709 0.000 1.041 204 V CA 1.221 63.155 62.300 -0.610 0.000 1.057 204 V CB -0.815 30.396 31.823 -1.020 0.000 0.711 204 V HN 0.604 nan 8.190 nan 0.000 0.468 205 Y N 0.843 120.884 120.300 -0.431 0.000 2.467 205 Y HA 0.563 5.115 4.550 0.002 0.000 0.250 205 Y C 1.551 177.282 175.900 -0.281 0.000 1.155 205 Y CA -0.411 57.420 58.100 -0.449 0.000 1.249 205 Y CB -0.381 37.561 38.460 -0.863 0.000 1.146 205 Y HN 0.221 nan 8.280 nan 0.000 0.524 206 G N 0.301 109.045 108.800 -0.093 0.000 2.572 206 G HA2 0.406 4.367 3.960 0.002 0.000 0.261 206 G HA3 0.406 4.367 3.960 0.002 0.000 0.261 206 G C -0.061 174.823 174.900 -0.027 0.000 1.197 206 G CA -0.268 44.816 45.100 -0.027 0.000 0.870 206 G HN -0.053 nan 8.290 nan 0.000 0.548 207 V N 0.000 119.910 119.914 -0.006 0.000 2.409 207 V HA 0.000 4.121 4.120 0.002 0.000 0.244 207 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 207 V CB 0.000 31.823 31.823 0.001 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556