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 1mzp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLADKESLIE ALKLALSTEY NVKRNFTQSV EIILTFKGID XKKGDLKLRE DATA SEQUENCE IVPLPKQPSK AKRVLVVPSS EQLEYAKKAS PKVVITREEL QKLQGQKRPV DATA SEQUENCE KKLARQNEWF LINQESXALA GRILGPALGP RGKFPTPLPN TADISEYINR DATA SEQUENCE FKRSVLVKTK DQPQVQVFIG TEDXKPEDLA ENAIAVLNAI ENKAKVETNL DATA SEQUENCE RNIYVKTTXG KAVKVKR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 L N 0.907 122.148 121.223 0.030 0.000 2.672 2 L HA 0.833 5.172 4.340 -0.000 0.000 0.236 2 L C 0.702 177.579 176.870 0.011 0.000 1.092 2 L CA 0.737 55.600 54.840 0.038 0.000 0.887 2 L CB 0.836 42.937 42.059 0.070 0.000 1.168 2 L HN 0.938 nan 8.230 nan 0.000 0.502 3 A N -0.013 122.809 122.820 0.003 0.000 2.515 3 A HA 0.597 4.917 4.320 -0.000 0.000 0.299 3 A C -1.962 175.616 177.584 -0.010 0.000 1.179 3 A CA -0.445 51.585 52.037 -0.012 0.000 0.656 3 A CB 1.151 20.139 19.000 -0.020 0.000 1.306 3 A HN 0.134 nan 8.150 nan 0.000 0.459 4 D N -1.043 119.346 120.400 -0.017 0.000 2.732 4 D HA 0.500 5.140 4.640 -0.000 0.000 0.229 4 D C 0.296 176.584 176.300 -0.020 0.000 1.152 4 D CA -0.704 53.286 54.000 -0.016 0.000 0.854 4 D CB 1.456 42.246 40.800 -0.016 0.000 1.590 4 D HN 0.427 nan 8.370 nan 0.000 0.468 5 K N 0.338 120.728 120.400 -0.018 0.000 2.097 5 K HA -0.308 4.012 4.320 -0.000 0.000 0.214 5 K C 1.275 177.860 176.600 -0.026 0.000 1.052 5 K CA 1.959 58.233 56.287 -0.021 0.000 0.932 5 K CB -0.114 32.375 32.500 -0.018 0.000 0.716 5 K HN 0.455 nan 8.250 nan 0.000 0.455 6 E N 0.318 120.503 120.200 -0.025 0.000 2.038 6 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 6 E C 2.173 178.753 176.600 -0.035 0.000 1.000 6 E CA 1.889 58.273 56.400 -0.028 0.000 0.803 6 E CB -0.242 29.443 29.700 -0.024 0.000 0.750 6 E HN 0.400 nan 8.360 nan 0.000 0.448 7 S N -0.039 115.639 115.700 -0.036 0.000 2.402 7 S HA -0.106 4.364 4.470 -0.000 0.000 0.229 7 S C 2.075 176.644 174.600 -0.052 0.000 1.021 7 S CA 0.835 59.008 58.200 -0.045 0.000 0.974 7 S CB -0.468 62.706 63.200 -0.044 0.000 0.800 7 S HN 0.179 nan 8.310 nan 0.000 0.484 8 L N 0.732 121.927 121.223 -0.046 0.000 2.027 8 L HA 0.038 4.378 4.340 -0.000 0.000 0.206 8 L C 2.649 179.487 176.870 -0.054 0.000 1.074 8 L CA 1.282 56.093 54.840 -0.049 0.000 0.745 8 L CB -0.561 41.475 42.059 -0.039 0.000 0.898 8 L HN 0.302 nan 8.230 nan 0.000 0.433 9 I N -0.256 120.286 120.570 -0.047 0.000 2.286 9 I HA -0.303 3.866 4.170 -0.000 0.000 0.248 9 I C 2.633 178.715 176.117 -0.058 0.000 1.115 9 I CA 1.330 62.601 61.300 -0.048 0.000 1.392 9 I CB -0.340 37.637 38.000 -0.039 0.000 1.065 9 I HN 0.396 nan 8.210 nan 0.000 0.418 10 E N 1.555 121.719 120.200 -0.060 0.000 2.031 10 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 10 E C 2.289 178.831 176.600 -0.097 0.000 0.994 10 E CA 1.563 57.921 56.400 -0.070 0.000 0.800 10 E CB -0.028 29.634 29.700 -0.063 0.000 0.752 10 E HN 0.464 nan 8.360 nan 0.000 0.447 11 A N 1.337 124.098 122.820 -0.098 0.000 1.858 11 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 11 A C 2.315 179.822 177.584 -0.128 0.000 1.190 11 A CA 1.344 53.306 52.037 -0.125 0.000 0.617 11 A CB -0.846 18.093 19.000 -0.101 0.000 0.827 11 A HN 0.332 nan 8.150 nan 0.000 0.443 12 L N -0.757 120.410 121.223 -0.093 0.000 2.042 12 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 12 L C 2.662 179.479 176.870 -0.088 0.000 1.076 12 L CA 2.003 56.793 54.840 -0.083 0.000 0.749 12 L CB -0.428 41.590 42.059 -0.068 0.000 0.893 12 L HN 0.417 nan 8.230 nan 0.000 0.432 13 K N -0.157 120.192 120.400 -0.086 0.000 2.147 13 K HA -0.196 4.124 4.320 -0.000 0.000 0.205 13 K C 2.046 178.585 176.600 -0.102 0.000 1.049 13 K CA 1.031 57.272 56.287 -0.078 0.000 0.936 13 K CB 0.020 32.481 32.500 -0.065 0.000 0.722 13 K HN 0.076 nan 8.250 nan 0.000 0.446 14 L N 0.222 121.348 121.223 -0.161 0.000 2.179 14 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 14 L C 1.979 178.667 176.870 -0.303 0.000 1.096 14 L CA 1.433 56.111 54.840 -0.270 0.000 0.779 14 L CB -0.341 41.474 42.059 -0.407 0.000 0.922 14 L HN 0.097 nan 8.230 nan 0.000 0.443 15 A N -0.954 121.739 122.820 -0.212 0.000 2.014 15 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 15 A C 2.085 179.656 177.584 -0.022 0.000 1.163 15 A CA 1.410 53.388 52.037 -0.099 0.000 0.652 15 A CB -0.596 18.366 19.000 -0.062 0.000 0.808 15 A HN 0.458 nan 8.150 nan 0.000 0.449 16 L N 0.501 121.698 121.223 -0.044 0.000 2.509 16 L HA 0.045 4.385 4.340 -0.000 0.000 0.222 16 L C 1.298 178.164 176.870 -0.007 0.000 1.123 16 L CA 0.313 55.138 54.840 -0.026 0.000 0.856 16 L CB -0.251 41.785 42.059 -0.039 0.000 0.985 16 L HN 0.450 nan 8.230 nan 0.000 0.456 17 S N -0.624 115.076 115.700 -0.001 0.000 2.562 17 S HA -0.021 4.449 4.470 -0.000 0.000 0.281 17 S C 1.494 176.132 174.600 0.063 0.000 1.333 17 S CA 0.028 58.244 58.200 0.025 0.000 1.052 17 S CB 0.999 64.217 63.200 0.029 0.000 0.884 17 S HN 0.382 nan 8.310 nan 0.000 0.506 18 T N -0.332 114.247 114.554 0.041 0.000 2.969 18 T HA -0.129 4.221 4.350 -0.000 0.000 0.271 18 T C 1.162 175.896 174.700 0.057 0.000 1.127 18 T CA 1.448 63.569 62.100 0.036 0.000 1.102 18 T CB -0.483 68.395 68.868 0.017 0.000 0.855 18 T HN 0.678 nan 8.240 nan 0.000 0.536 19 E N 0.394 120.657 120.200 0.106 0.000 2.072 19 E HA 0.051 4.401 4.350 -0.000 0.000 0.190 19 E C 1.142 177.809 176.600 0.111 0.000 0.982 19 E CA 1.080 57.554 56.400 0.123 0.000 0.803 19 E CB -0.255 29.576 29.700 0.218 0.000 0.755 19 E HN 0.747 nan 8.360 nan 0.000 0.453 20 Y N -1.185 119.109 120.300 -0.009 0.000 2.449 20 Y HA 0.278 4.828 4.550 -0.001 0.000 0.254 20 Y C 0.204 176.097 175.900 -0.012 0.000 1.140 20 Y CA -0.048 58.048 58.100 -0.007 0.000 1.272 20 Y CB 0.474 38.932 38.460 -0.003 0.000 1.114 20 Y HN -0.086 nan 8.280 nan 0.000 0.525 21 N N 0.280 119.055 118.700 0.124 0.000 2.648 21 N HA 0.281 5.021 4.740 -0.000 0.000 0.261 21 N C -1.189 174.329 175.510 0.014 0.000 1.138 21 N CA -0.150 52.932 53.050 0.052 0.000 0.804 21 N CB 0.591 39.100 38.487 0.037 0.000 1.237 21 N HN -0.193 nan 8.380 nan 0.000 0.532 22 V N 1.604 121.519 119.914 0.002 0.000 3.484 22 V HA 0.051 4.171 4.120 -0.000 0.000 0.304 22 V C 1.050 177.127 176.094 -0.029 0.000 1.116 22 V CA -0.039 62.255 62.300 -0.009 0.000 1.187 22 V CB 0.432 32.251 31.823 -0.008 0.000 1.062 22 V HN 0.535 nan 8.190 nan 0.000 0.489 23 K N 1.767 122.150 120.400 -0.029 0.000 2.143 23 K HA 0.397 4.717 4.320 -0.000 0.000 0.272 23 K C -0.459 176.110 176.600 -0.052 0.000 1.001 23 K CA -0.595 55.662 56.287 -0.050 0.000 0.915 23 K CB 0.858 33.337 32.500 -0.034 0.000 1.047 23 K HN 0.551 nan 8.250 nan 0.000 0.458 24 R N 1.649 122.086 120.500 -0.105 0.000 2.943 24 R HA 0.284 4.624 4.340 -0.000 0.000 0.246 24 R C 0.379 176.665 176.300 -0.024 0.000 1.201 24 R CA -0.861 55.194 56.100 -0.075 0.000 1.056 24 R CB 0.280 30.451 30.300 -0.214 0.000 1.243 24 R HN 0.568 nan 8.270 nan 0.000 0.498 25 N N 0.904 119.685 118.700 0.135 0.000 2.375 25 N HA 0.111 4.851 4.740 -0.000 0.000 0.220 25 N C -0.693 174.996 175.510 0.298 0.000 1.170 25 N CA 0.271 53.425 53.050 0.173 0.000 0.833 25 N CB -0.259 38.323 38.487 0.158 0.000 1.069 25 N HN 0.312 nan 8.380 nan 0.000 0.479 26 F N -3.546 116.413 119.950 0.015 0.000 2.770 26 F HA 0.328 4.855 4.527 0.000 0.000 0.313 26 F C -0.639 175.175 175.800 0.023 0.000 1.154 26 F CA -1.237 56.773 58.000 0.018 0.000 0.923 26 F CB 0.399 39.410 39.000 0.017 0.000 1.301 26 F HN -0.391 nan 8.300 nan 0.000 0.449 27 T N 2.979 117.531 114.554 -0.003 0.000 2.738 27 T HA 0.251 4.601 4.350 -0.000 0.000 0.294 27 T C -0.065 174.550 174.700 -0.142 0.000 0.914 27 T CA -0.216 61.820 62.100 -0.107 0.000 1.052 27 T CB 0.079 68.961 68.868 0.023 0.000 0.897 27 T HN 0.572 nan 8.240 nan 0.000 0.522 28 Q N 1.826 121.374 119.800 -0.420 0.000 2.584 28 Q HA 0.321 4.661 4.340 -0.000 0.000 0.235 28 Q C 0.287 176.303 176.000 0.026 0.000 1.079 28 Q CA -0.285 55.368 55.803 -0.250 0.000 0.977 28 Q CB 0.464 29.021 28.738 -0.302 0.000 1.293 28 Q HN 0.495 nan 8.270 nan 0.000 0.553 29 S N -0.259 115.519 115.700 0.130 0.000 2.718 29 S HA 0.588 5.058 4.470 -0.000 0.000 0.300 29 S C -0.703 173.903 174.600 0.010 0.000 1.117 29 S CA -0.861 57.432 58.200 0.156 0.000 1.002 29 S CB 1.534 64.971 63.200 0.395 0.000 1.092 29 S HN 0.343 nan 8.310 nan 0.000 0.542 30 V N 1.517 121.346 119.914 -0.141 0.000 2.628 30 V HA 0.508 4.628 4.120 -0.000 0.000 0.306 30 V C -0.517 175.464 176.094 -0.189 0.000 1.045 30 V CA -0.670 61.540 62.300 -0.149 0.000 0.905 30 V CB 1.691 33.409 31.823 -0.175 0.000 0.997 30 V HN 0.856 nan 8.190 nan 0.000 0.436 31 E N 2.631 122.784 120.200 -0.079 0.000 2.256 31 E HA 0.640 4.990 4.350 -0.000 0.000 0.267 31 E C -1.256 175.334 176.600 -0.016 0.000 0.892 31 E CA -0.814 55.563 56.400 -0.039 0.000 0.775 31 E CB 3.083 32.797 29.700 0.023 0.000 1.207 31 E HN 0.558 nan 8.360 nan 0.000 0.420 32 I N 2.544 123.115 120.570 0.002 0.000 2.378 32 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 32 I C -1.467 174.685 176.117 0.059 0.000 0.992 32 I CA -0.344 60.971 61.300 0.026 0.000 1.154 32 I CB 0.702 38.712 38.000 0.016 0.000 1.315 32 I HN 0.469 nan 8.210 nan 0.000 0.448 33 I N 8.443 129.068 120.570 0.092 0.000 2.439 33 I HA 0.328 4.498 4.170 -0.000 0.000 0.283 33 I C -1.311 174.876 176.117 0.117 0.000 1.023 33 I CA -0.593 60.772 61.300 0.108 0.000 1.100 33 I CB 1.374 39.432 38.000 0.097 0.000 1.238 33 I HN 0.339 nan 8.210 nan 0.000 0.445 34 L N 6.201 127.435 121.223 0.019 0.000 2.305 34 L HA 0.522 4.862 4.340 -0.000 0.000 0.284 34 L C 0.507 177.153 176.870 -0.372 0.000 1.013 34 L CA -0.235 54.497 54.840 -0.180 0.000 0.819 34 L CB 1.849 43.802 42.059 -0.176 0.000 1.227 34 L HN 0.589 nan 8.230 nan 0.000 0.417 35 T N -0.808 113.479 114.554 -0.445 0.000 2.925 35 T HA 0.791 5.141 4.350 -0.000 0.000 0.285 35 T C -0.508 173.758 174.700 -0.724 0.000 1.021 35 T CA -0.532 61.348 62.100 -0.368 0.000 1.042 35 T CB 1.161 69.998 68.868 -0.051 0.000 1.037 35 T HN 0.098 nan 8.240 nan 0.000 0.481 36 F N 0.586 120.569 119.950 0.056 0.000 2.576 36 F HA 0.620 5.147 4.527 0.000 0.000 0.313 36 F C 0.224 176.045 175.800 0.034 0.000 1.078 36 F CA -1.118 56.906 58.000 0.039 0.000 0.921 36 F CB 2.417 41.437 39.000 0.034 0.000 1.232 36 F HN 0.848 nan 8.300 nan 0.000 0.459 37 K N -0.246 120.290 120.400 0.227 0.000 2.238 37 K HA 0.745 5.064 4.320 -0.000 0.000 0.239 37 K C 0.531 177.200 176.600 0.114 0.000 0.987 37 K CA -0.627 55.739 56.287 0.131 0.000 0.857 37 K CB 1.722 34.274 32.500 0.087 0.000 1.154 37 K HN 0.865 nan 8.250 nan 0.000 0.439 38 G N 1.658 110.504 108.800 0.076 0.000 2.450 38 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.302 38 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.302 38 G C -0.138 174.790 174.900 0.046 0.000 0.957 38 G CA 0.627 45.759 45.100 0.053 0.000 1.005 38 G HN 0.637 nan 8.290 nan 0.000 0.514 39 I N -0.257 120.345 120.570 0.053 0.000 2.377 39 I HA 0.514 4.684 4.170 -0.000 0.000 0.293 39 I C -0.472 175.656 176.117 0.018 0.000 0.987 39 I CA -0.763 60.550 61.300 0.023 0.000 1.185 39 I CB 1.547 39.555 38.000 0.014 0.000 1.341 39 I HN 0.126 nan 8.210 nan 0.000 0.455 43 K N 1.145 121.543 120.400 -0.003 0.000 2.438 43 K HA 0.179 4.498 4.320 -0.000 0.000 0.206 43 K C 0.613 177.205 176.600 -0.012 0.000 1.081 43 K CA 0.637 56.920 56.287 -0.007 0.000 1.053 43 K CB 0.875 33.371 32.500 -0.007 0.000 0.908 43 K HN 0.436 nan 8.250 nan 0.000 0.556 44 G N 2.073 110.865 108.800 -0.013 0.000 2.198 44 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 44 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 44 G C 0.083 174.964 174.900 -0.032 0.000 1.025 44 G CA 0.645 45.734 45.100 -0.019 0.000 0.769 44 G HN 0.425 nan 8.290 nan 0.000 0.507 45 D N -0.840 119.537 120.400 -0.038 0.000 2.144 45 D HA 0.064 4.704 4.640 -0.000 0.000 0.200 45 D C 1.722 177.960 176.300 -0.103 0.000 0.978 45 D CA 1.175 55.139 54.000 -0.061 0.000 0.833 45 D CB 0.161 40.930 40.800 -0.053 0.000 0.961 45 D HN 0.493 nan 8.370 nan 0.000 0.470 46 L N 0.013 121.177 121.223 -0.098 0.000 3.025 46 L HA 0.214 4.554 4.340 -0.000 0.000 0.307 46 L C -0.469 176.362 176.870 -0.065 0.000 1.303 46 L CA -0.306 54.449 54.840 -0.141 0.000 0.817 46 L CB 0.357 42.288 42.059 -0.213 0.000 1.227 46 L HN -0.330 nan 8.230 nan 0.000 0.571 47 K N 1.715 122.090 120.400 -0.041 0.000 2.250 47 K HA 0.501 4.821 4.320 -0.000 0.000 0.285 47 K C -1.197 175.402 176.600 -0.002 0.000 1.097 47 K CA -0.233 56.047 56.287 -0.011 0.000 0.913 47 K CB 0.256 32.750 32.500 -0.010 0.000 1.179 47 K HN 0.401 nan 8.250 nan 0.000 0.462 48 L N 3.360 124.596 121.223 0.021 0.000 2.323 48 L HA 0.587 4.927 4.340 -0.000 0.000 0.265 48 L C 0.124 177.036 176.870 0.071 0.000 1.012 48 L CA -0.974 53.891 54.840 0.042 0.000 0.820 48 L CB 1.996 44.087 42.059 0.054 0.000 1.334 48 L HN 0.621 nan 8.230 nan 0.000 0.427 49 R N 1.358 121.911 120.500 0.087 0.000 2.610 49 R HA 0.093 4.433 4.340 -0.000 0.000 0.174 49 R C -1.495 174.890 176.300 0.142 0.000 1.305 49 R CA -0.266 55.912 56.100 0.130 0.000 1.130 49 R CB 0.358 30.693 30.300 0.059 0.000 1.433 49 R HN 0.509 nan 8.270 nan 0.000 0.735 50 E N 2.039 122.338 120.200 0.165 0.000 2.175 50 E HA 0.282 4.632 4.350 -0.000 0.000 0.278 50 E C 0.131 176.867 176.600 0.226 0.000 0.969 50 E CA -0.625 55.867 56.400 0.152 0.000 0.796 50 E CB 1.764 31.525 29.700 0.102 0.000 1.104 50 E HN 0.372 nan 8.360 nan 0.000 0.395 51 I N 2.299 122.987 120.570 0.197 0.000 2.337 51 I HA 0.120 4.290 4.170 -0.000 0.000 0.291 51 I C -0.293 175.831 176.117 0.013 0.000 1.046 51 I CA -0.664 60.731 61.300 0.159 0.000 1.324 51 I CB 0.748 38.766 38.000 0.030 0.000 1.409 51 I HN 0.036 nan 8.210 nan 0.000 0.494 52 V N 8.856 128.793 119.914 0.039 0.000 2.349 52 V HA 0.290 4.410 4.120 -0.000 0.000 0.284 52 V C -2.347 173.711 176.094 -0.060 0.000 1.014 52 V CA -1.777 60.520 62.300 -0.005 0.000 0.826 52 V CB 1.501 33.363 31.823 0.064 0.000 1.009 52 V HN 0.560 nan 8.190 nan 0.000 0.431 53 P HA 0.255 nan 4.420 nan 0.000 0.276 53 P C -0.275 176.987 177.300 -0.064 0.000 1.253 53 P CA -0.130 62.869 63.100 -0.168 0.000 0.766 53 P CB 0.523 32.085 31.700 -0.229 0.000 0.845 54 L N 7.017 128.232 121.223 -0.014 0.000 2.410 54 L HA 0.099 4.439 4.340 -0.000 0.000 0.273 54 L C -1.117 175.752 176.870 -0.001 0.000 1.152 54 L CA -1.363 53.490 54.840 0.022 0.000 0.855 54 L CB 0.587 42.696 42.059 0.083 0.000 1.129 54 L HN 0.304 nan 8.230 nan 0.000 0.463 55 P HA -0.105 nan 4.420 nan 0.000 0.217 55 P C -0.314 176.984 177.300 -0.003 0.000 1.150 55 P CA 1.313 64.407 63.100 -0.010 0.000 0.832 55 P CB 0.252 31.946 31.700 -0.010 0.000 0.787 56 K N 0.578 120.981 120.400 0.005 0.000 2.404 56 K HA 0.215 4.535 4.320 -0.000 0.000 0.257 56 K C -0.227 176.390 176.600 0.028 0.000 1.026 56 K CA -0.512 55.780 56.287 0.009 0.000 0.951 56 K CB 0.714 33.215 32.500 0.001 0.000 1.203 56 K HN 0.116 nan 8.250 nan 0.000 0.446 57 Q N 3.510 123.328 119.800 0.030 0.000 2.269 57 Q HA 0.008 4.348 4.340 -0.000 0.000 0.300 57 Q C -1.974 174.068 176.000 0.069 0.000 1.070 57 Q CA -0.692 55.140 55.803 0.049 0.000 0.957 57 Q CB 0.308 29.066 28.738 0.033 0.000 1.131 57 Q HN 0.232 nan 8.270 nan 0.000 0.377 58 P HA 0.065 nan 4.420 nan 0.000 0.278 58 P C -0.249 177.118 177.300 0.112 0.000 1.258 58 P CA -0.411 62.779 63.100 0.150 0.000 0.811 58 P CB 1.031 32.924 31.700 0.322 0.000 1.063 59 S N -1.343 114.421 115.700 0.106 0.000 2.603 59 S HA 0.063 4.533 4.470 -0.000 0.000 0.220 59 S C 0.578 175.227 174.600 0.081 0.000 0.967 59 S CA 0.415 58.661 58.200 0.078 0.000 0.920 59 S CB -0.377 62.862 63.200 0.065 0.000 0.773 59 S HN 0.317 nan 8.310 nan 0.000 0.529 60 K N 1.560 122.024 120.400 0.107 0.000 2.394 60 K HA 0.649 4.969 4.320 -0.000 0.000 0.260 60 K C -0.772 175.835 176.600 0.013 0.000 0.967 60 K CA -0.460 55.866 56.287 0.065 0.000 0.855 60 K CB 1.627 34.182 32.500 0.091 0.000 1.101 60 K HN 0.270 nan 8.250 nan 0.000 0.433 61 A N 3.944 126.761 122.820 -0.005 0.000 2.401 61 A HA 0.250 4.570 4.320 -0.000 0.000 0.259 61 A C -0.262 177.284 177.584 -0.064 0.000 1.103 61 A CA -0.339 51.688 52.037 -0.017 0.000 0.789 61 A CB 0.374 19.376 19.000 0.004 0.000 1.035 61 A HN 0.538 nan 8.150 nan 0.000 0.491 62 K N 1.626 121.995 120.400 -0.053 0.000 2.350 62 K HA 0.110 4.430 4.320 -0.000 0.000 0.279 62 K C -0.106 176.488 176.600 -0.011 0.000 1.027 62 K CA 0.017 56.268 56.287 -0.059 0.000 0.969 62 K CB 0.588 33.138 32.500 0.084 0.000 0.954 62 K HN 0.626 nan 8.250 nan 0.000 0.474 63 R N 1.303 121.751 120.500 -0.087 0.000 2.351 63 R HA 0.121 4.461 4.340 -0.000 0.000 0.318 63 R C -0.418 175.821 176.300 -0.103 0.000 1.055 63 R CA -0.018 56.023 56.100 -0.099 0.000 0.968 63 R CB 0.346 30.558 30.300 -0.147 0.000 0.974 63 R HN 0.195 nan 8.270 nan 0.000 0.439 64 V N 5.517 125.402 119.914 -0.049 0.000 2.495 64 V HA 0.356 4.476 4.120 -0.000 0.000 0.298 64 V C -0.345 175.675 176.094 -0.124 0.000 1.031 64 V CA -0.930 61.339 62.300 -0.051 0.000 0.871 64 V CB 1.765 33.623 31.823 0.059 0.000 0.988 64 V HN 0.599 nan 8.190 nan 0.000 0.432 65 L N 5.674 126.759 121.223 -0.230 0.000 2.295 65 L HA 0.807 5.147 4.340 -0.000 0.000 0.285 65 L C -1.078 175.765 176.870 -0.045 0.000 1.035 65 L CA -0.238 54.512 54.840 -0.150 0.000 0.806 65 L CB 1.563 43.499 42.059 -0.206 0.000 1.214 65 L HN 0.485 nan 8.230 nan 0.000 0.426 66 V N 5.344 125.260 119.914 0.003 0.000 2.588 66 V HA 0.391 4.510 4.120 -0.000 0.000 0.304 66 V C -0.502 175.618 176.094 0.043 0.000 1.042 66 V CA -0.609 61.708 62.300 0.028 0.000 0.877 66 V CB 2.091 33.934 31.823 0.032 0.000 0.996 66 V HN 0.497 nan 8.190 nan 0.000 0.425 67 V N 7.523 127.468 119.914 0.052 0.000 2.266 67 V HA 0.318 4.438 4.120 -0.000 0.000 0.271 67 V C -1.652 174.465 176.094 0.039 0.000 1.032 67 V CA -1.087 61.242 62.300 0.047 0.000 0.806 67 V CB 1.224 33.080 31.823 0.055 0.000 1.052 67 V HN 0.738 nan 8.190 nan 0.000 0.449 68 P HA 0.309 nan 4.420 nan 0.000 0.331 68 P C -0.127 177.190 177.300 0.028 0.000 1.426 68 P CA 0.068 63.189 63.100 0.036 0.000 0.880 68 P CB 0.761 32.488 31.700 0.044 0.000 2.175 69 S N -3.663 112.055 115.700 0.030 0.000 2.547 69 S HA 0.247 4.717 4.470 -0.000 0.000 0.270 69 S C 0.985 175.598 174.600 0.023 0.000 1.150 69 S CA -0.143 58.071 58.200 0.024 0.000 0.850 69 S CB 0.894 64.108 63.200 0.022 0.000 1.118 69 S HN 0.392 nan 8.310 nan 0.000 0.461 70 S N 0.978 116.687 115.700 0.015 0.000 2.390 70 S HA -0.285 4.184 4.470 -0.000 0.000 0.234 70 S C 1.507 176.113 174.600 0.010 0.000 1.063 70 S CA 2.702 60.906 58.200 0.008 0.000 1.108 70 S CB -0.858 62.344 63.200 0.005 0.000 0.975 70 S HN 0.813 nan 8.310 nan 0.000 0.442 71 E N 0.964 121.180 120.200 0.027 0.000 2.021 71 E HA -0.194 4.156 4.350 -0.000 0.000 0.200 71 E C 2.408 179.059 176.600 0.086 0.000 1.015 71 E CA 1.943 58.374 56.400 0.052 0.000 0.824 71 E CB -0.389 29.352 29.700 0.067 0.000 0.762 71 E HN 0.710 nan 8.360 nan 0.000 0.454 72 Q N 0.034 119.898 119.800 0.106 0.000 2.291 72 Q HA -0.089 4.251 4.340 -0.000 0.000 0.205 72 Q C 2.108 178.164 176.000 0.093 0.000 0.970 72 Q CA 0.451 56.349 55.803 0.159 0.000 0.876 72 Q CB -0.180 28.625 28.738 0.111 0.000 0.935 72 Q HN 0.161 nan 8.270 nan 0.000 0.455 73 L N 1.693 122.934 121.223 0.030 0.000 2.030 73 L HA -0.298 4.042 4.340 -0.000 0.000 0.222 73 L C 2.036 178.886 176.870 -0.033 0.000 1.082 73 L CA 2.027 56.867 54.840 0.001 0.000 0.785 73 L CB -0.416 41.635 42.059 -0.014 0.000 0.895 73 L HN 0.127 nan 8.230 nan 0.000 0.439 74 E N -1.260 118.868 120.200 -0.120 0.000 2.072 74 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 74 E C 2.247 178.741 176.600 -0.177 0.000 0.985 74 E CA 1.414 57.698 56.400 -0.194 0.000 0.801 74 E CB -0.514 28.991 29.700 -0.324 0.000 0.750 74 E HN 0.612 nan 8.360 nan 0.000 0.452 75 Y N 0.844 121.152 120.300 0.014 0.000 2.293 75 Y HA -0.079 4.471 4.550 -0.000 0.000 0.291 75 Y C 2.359 178.274 175.900 0.025 0.000 1.137 75 Y CA 0.782 58.894 58.100 0.019 0.000 1.202 75 Y CB -0.802 37.670 38.460 0.020 0.000 0.990 75 Y HN 0.025 nan 8.280 nan 0.000 0.537 76 A N 0.123 123.034 122.820 0.151 0.000 1.898 76 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 76 A C 2.164 179.789 177.584 0.067 0.000 1.181 76 A CA 1.663 53.762 52.037 0.103 0.000 0.620 76 A CB -0.469 18.577 19.000 0.075 0.000 0.819 76 A HN 0.374 nan 8.150 nan 0.000 0.442 77 K N 0.091 120.514 120.400 0.039 0.000 2.097 77 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 77 K C 1.992 178.610 176.600 0.030 0.000 1.049 77 K CA 1.558 57.858 56.287 0.021 0.000 0.933 77 K CB -0.123 32.375 32.500 -0.004 0.000 0.717 77 K HN 0.435 nan 8.250 nan 0.000 0.442 78 K N 0.465 120.893 120.400 0.047 0.000 2.063 78 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 78 K C 2.102 178.739 176.600 0.062 0.000 1.048 78 K CA 1.360 57.682 56.287 0.060 0.000 0.928 78 K CB -0.190 32.371 32.500 0.103 0.000 0.713 78 K HN 0.136 nan 8.250 nan 0.000 0.442 79 A N 1.480 124.346 122.820 0.075 0.000 2.225 79 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 79 A C 0.747 178.359 177.584 0.047 0.000 1.164 79 A CA 1.070 53.147 52.037 0.066 0.000 0.710 79 A CB -0.714 18.334 19.000 0.080 0.000 0.780 79 A HN 0.425 nan 8.150 nan 0.000 0.473 80 S N -2.213 113.510 115.700 0.039 0.000 3.524 80 S HA -0.109 4.361 4.470 -0.000 0.000 0.377 80 S C -1.854 172.759 174.600 0.021 0.000 0.949 80 S CA 0.400 58.615 58.200 0.025 0.000 1.264 80 S CB -2.413 60.800 63.200 0.021 0.000 0.918 80 S HN 0.447 nan 8.310 nan 0.000 0.517 81 P HA 0.336 nan 4.420 nan 0.000 0.274 81 P C 1.167 178.464 177.300 -0.006 0.000 1.260 81 P CA -0.643 62.464 63.100 0.012 0.000 0.793 81 P CB 0.578 32.286 31.700 0.013 0.000 1.048 82 K N 0.314 120.699 120.400 -0.024 0.000 2.057 82 K HA -0.009 4.311 4.320 -0.000 0.000 0.207 82 K C 0.078 176.659 176.600 -0.032 0.000 1.049 82 K CA 1.508 57.772 56.287 -0.039 0.000 0.931 82 K CB -0.486 31.971 32.500 -0.073 0.000 0.714 82 K HN 0.230 nan 8.250 nan 0.000 0.440 83 V N -0.205 119.691 119.914 -0.031 0.000 3.023 83 V HA 0.401 4.521 4.120 -0.000 0.000 0.294 83 V C -1.884 174.208 176.094 -0.004 0.000 1.324 83 V CA -0.935 61.355 62.300 -0.016 0.000 0.979 83 V CB 2.253 34.068 31.823 -0.015 0.000 1.093 83 V HN -0.185 nan 8.190 nan 0.000 0.434 84 V N 7.124 127.041 119.914 0.005 0.000 2.384 84 V HA 0.587 4.707 4.120 -0.000 0.000 0.287 84 V C -0.480 175.624 176.094 0.017 0.000 1.020 84 V CA -0.550 61.758 62.300 0.014 0.000 0.850 84 V CB 1.590 33.421 31.823 0.014 0.000 0.987 84 V HN 0.628 nan 8.190 nan 0.000 0.436 85 I N 4.659 125.244 120.570 0.026 0.000 2.382 85 I HA 0.310 4.479 4.170 -0.000 0.000 0.286 85 I C 0.878 177.010 176.117 0.026 0.000 1.002 85 I CA -0.155 61.161 61.300 0.027 0.000 1.135 85 I CB 1.784 39.808 38.000 0.040 0.000 1.288 85 I HN 0.739 nan 8.210 nan 0.000 0.448 86 T N 2.874 117.439 114.554 0.018 0.000 2.748 86 T HA 0.163 4.513 4.350 -0.000 0.000 0.304 86 T C 1.292 176.003 174.700 0.018 0.000 1.041 86 T CA -0.257 61.853 62.100 0.016 0.000 1.033 86 T CB 1.367 70.241 68.868 0.010 0.000 0.995 86 T HN 0.662 nan 8.240 nan 0.000 0.536 87 R N 0.085 120.595 120.500 0.016 0.000 2.115 87 R HA -0.088 4.252 4.340 -0.000 0.000 0.230 87 R C 2.105 178.412 176.300 0.012 0.000 1.111 87 R CA 1.123 57.233 56.100 0.015 0.000 0.976 87 R CB -0.105 30.203 30.300 0.013 0.000 0.870 87 R HN 0.703 nan 8.270 nan 0.000 0.445 88 E N 0.620 120.825 120.200 0.010 0.000 2.072 88 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 88 E C 1.759 178.364 176.600 0.008 0.000 0.982 88 E CA 1.190 57.595 56.400 0.007 0.000 0.803 88 E CB -0.040 29.663 29.700 0.005 0.000 0.755 88 E HN 0.515 nan 8.360 nan 0.000 0.453 89 E N 0.678 120.884 120.200 0.010 0.000 2.106 89 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 89 E C 2.103 178.711 176.600 0.013 0.000 0.984 89 E CA 0.413 56.819 56.400 0.011 0.000 0.806 89 E CB -0.082 29.625 29.700 0.012 0.000 0.750 89 E HN 0.023 nan 8.360 nan 0.000 0.458 90 L N 1.419 122.651 121.223 0.016 0.000 2.017 90 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 90 L C 2.108 178.985 176.870 0.011 0.000 1.073 90 L CA 1.814 56.664 54.840 0.017 0.000 0.745 90 L CB -0.323 41.749 42.059 0.021 0.000 0.894 90 L HN 0.049 nan 8.230 nan 0.000 0.432 91 Q N -0.467 119.339 119.800 0.009 0.000 2.096 91 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 91 Q C 2.095 178.097 176.000 0.004 0.000 0.982 91 Q CA 2.118 57.925 55.803 0.006 0.000 0.850 91 Q CB -0.231 28.510 28.738 0.005 0.000 0.901 91 Q HN 0.501 nan 8.270 nan 0.000 0.422 92 K N 0.363 120.766 120.400 0.005 0.000 2.360 92 K HA -0.081 4.239 4.320 -0.000 0.000 0.201 92 K C 1.791 178.393 176.600 0.003 0.000 1.046 92 K CA 0.666 56.955 56.287 0.004 0.000 0.945 92 K CB 0.022 32.525 32.500 0.004 0.000 0.750 92 K HN 0.213 nan 8.250 nan 0.000 0.464 93 L N 0.838 122.064 121.223 0.005 0.000 2.313 93 L HA -0.062 4.278 4.340 -0.000 0.000 0.214 93 L C 1.291 178.161 176.870 -0.000 0.000 1.119 93 L CA 0.151 54.993 54.840 0.004 0.000 0.809 93 L CB -0.249 41.815 42.059 0.008 0.000 0.933 93 L HN 0.303 nan 8.230 nan 0.000 0.449 94 Q N 0.608 120.407 119.800 -0.001 0.000 2.308 94 Q HA 0.038 4.378 4.340 -0.000 0.000 0.313 94 Q C 1.138 177.136 176.000 -0.004 0.000 1.075 94 Q CA 1.071 56.872 55.803 -0.003 0.000 0.995 94 Q CB 0.360 29.097 28.738 -0.002 0.000 1.107 94 Q HN 0.394 nan 8.270 nan 0.000 0.380 95 G N 3.046 111.842 108.800 -0.006 0.000 2.268 95 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.240 95 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.240 95 G C -0.095 174.802 174.900 -0.005 0.000 1.010 95 G CA 0.261 45.358 45.100 -0.005 0.000 0.618 95 G HN 0.655 nan 8.290 nan 0.000 0.516 96 Q N 1.408 121.206 119.800 -0.004 0.000 2.534 96 Q HA 0.302 4.642 4.340 -0.000 0.000 0.223 96 Q C 1.468 177.464 176.000 -0.005 0.000 1.239 96 Q CA -0.340 55.461 55.803 -0.004 0.000 0.936 96 Q CB 0.557 29.294 28.738 -0.001 0.000 1.457 96 Q HN 0.351 nan 8.270 nan 0.000 0.547 97 K N 1.513 121.909 120.400 -0.007 0.000 2.034 97 K HA -0.262 4.058 4.320 -0.000 0.000 0.214 97 K C 1.836 178.431 176.600 -0.007 0.000 1.051 97 K CA 1.581 57.863 56.287 -0.009 0.000 0.931 97 K CB -0.038 32.458 32.500 -0.008 0.000 0.715 97 K HN 0.314 nan 8.250 nan 0.000 0.446 98 R N 0.967 121.464 120.500 -0.005 0.000 2.082 98 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 98 R C -0.846 175.453 176.300 -0.001 0.000 1.136 98 R CA 1.590 57.687 56.100 -0.004 0.000 0.935 98 R CB -1.407 28.891 30.300 -0.004 0.000 0.842 98 R HN 0.117 nan 8.270 nan 0.000 0.430 99 P HA -0.139 nan 4.420 nan 0.000 0.215 99 P C 1.238 178.544 177.300 0.011 0.000 1.153 99 P CA 1.272 64.376 63.100 0.006 0.000 0.853 99 P CB -0.021 31.683 31.700 0.006 0.000 0.788 100 V N 0.206 120.123 119.914 0.005 0.000 2.295 100 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 100 V C 2.246 178.340 176.094 0.000 0.000 1.049 100 V CA 1.825 64.126 62.300 0.002 0.000 1.024 100 V CB -1.048 30.767 31.823 -0.013 0.000 0.648 100 V HN 0.153 nan 8.190 nan 0.000 0.447 101 K N -0.152 120.245 120.400 -0.006 0.000 2.097 101 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 101 K C 2.268 178.872 176.600 0.007 0.000 1.049 101 K CA 1.205 57.487 56.287 -0.007 0.000 0.933 101 K CB -0.185 32.309 32.500 -0.011 0.000 0.717 101 K HN 0.430 nan 8.250 nan 0.000 0.442 102 K N 0.933 121.340 120.400 0.010 0.000 2.002 102 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 102 K C 2.177 178.798 176.600 0.035 0.000 1.048 102 K CA 1.224 57.519 56.287 0.013 0.000 0.930 102 K CB -0.251 32.254 32.500 0.008 0.000 0.714 102 K HN 0.073 nan 8.250 nan 0.000 0.438 103 L N 0.603 121.860 121.223 0.057 0.000 2.043 103 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 103 L C 2.589 179.600 176.870 0.236 0.000 1.075 103 L CA 1.357 56.269 54.840 0.120 0.000 0.752 103 L CB -0.607 41.535 42.059 0.138 0.000 0.891 103 L HN 0.247 nan 8.230 nan 0.000 0.432 104 A N -0.442 122.477 122.820 0.165 0.000 1.969 104 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 104 A C 2.469 180.150 177.584 0.163 0.000 1.169 104 A CA 1.548 53.683 52.037 0.163 0.000 0.635 104 A CB -0.467 18.502 19.000 -0.053 0.000 0.810 104 A HN 0.350 nan 8.150 nan 0.000 0.445 105 R N -0.020 120.522 120.500 0.070 0.000 2.100 105 R HA -0.053 4.287 4.340 -0.000 0.000 0.220 105 R C 1.720 178.017 176.300 -0.004 0.000 1.091 105 R CA 1.255 57.368 56.100 0.022 0.000 0.986 105 R CB -0.152 30.147 30.300 -0.001 0.000 0.888 105 R HN 0.777 nan 8.270 nan 0.000 0.444 106 Q N 0.263 120.059 119.800 -0.006 0.000 2.228 106 Q HA 0.191 4.531 4.340 -0.000 0.000 0.211 106 Q C -0.828 175.111 176.000 -0.101 0.000 0.890 106 Q CA -0.094 55.679 55.803 -0.051 0.000 0.953 106 Q CB 0.347 29.061 28.738 -0.042 0.000 1.053 106 Q HN 0.073 nan 8.270 nan 0.000 0.471 107 N N 0.493 119.110 118.700 -0.139 0.000 2.287 107 N HA 0.117 4.857 4.740 -0.000 0.000 0.289 107 N C -0.670 174.563 175.510 -0.462 0.000 1.066 107 N CA -0.279 52.565 53.050 -0.343 0.000 0.841 107 N CB 2.239 40.396 38.487 -0.549 0.000 1.599 107 N HN 0.073 nan 8.380 nan 0.000 0.476 108 E N 0.425 120.299 120.200 -0.545 0.000 2.140 108 E HA 0.125 4.475 4.350 -0.000 0.000 0.191 108 E C -0.486 175.474 176.600 -1.067 0.000 0.973 108 E CA 1.118 57.058 56.400 -0.768 0.000 0.829 108 E CB 0.367 29.579 29.700 -0.814 0.000 0.781 108 E HN 0.482 nan 8.360 nan 0.000 0.466 109 W N -0.641 120.368 121.300 -0.485 0.000 2.844 109 W HA 0.547 5.207 4.660 -0.000 0.000 0.340 109 W C -1.142 174.954 176.519 -0.705 0.000 1.093 109 W CA -0.834 56.263 57.345 -0.413 0.000 1.212 109 W CB 1.025 30.369 29.460 -0.194 0.000 1.422 109 W HN -0.265 nan 8.180 nan 0.000 0.515 110 F N 3.281 123.268 119.950 0.063 0.000 2.513 110 F HA 0.430 4.957 4.527 -0.000 0.000 0.358 110 F C -0.385 175.400 175.800 -0.024 0.000 1.118 110 F CA -0.819 57.182 58.000 0.002 0.000 1.037 110 F CB 0.606 39.599 39.000 -0.010 0.000 1.276 110 F HN -0.073 nan 8.300 nan 0.000 0.446 111 L N 5.234 126.487 121.223 0.050 0.000 2.255 111 L HA 0.548 4.888 4.340 -0.000 0.000 0.289 111 L C -0.722 176.183 176.870 0.059 0.000 1.046 111 L CA -0.536 54.305 54.840 0.001 0.000 0.816 111 L CB 0.652 42.674 42.059 -0.062 0.000 1.197 111 L HN 0.403 nan 8.230 nan 0.000 0.427 112 I N 2.622 123.232 120.570 0.067 0.000 2.474 112 I HA 0.256 4.426 4.170 -0.000 0.000 0.294 112 I C 0.286 176.423 176.117 0.032 0.000 1.005 112 I CA -0.410 60.925 61.300 0.057 0.000 1.113 112 I CB 1.653 39.693 38.000 0.067 0.000 1.289 112 I HN 0.442 nan 8.210 nan 0.000 0.436 113 N N 2.994 121.708 118.700 0.023 0.000 2.441 113 N HA -0.036 4.704 4.740 -0.000 0.000 0.251 113 N C 0.961 176.476 175.510 0.008 0.000 1.242 113 N CA 0.353 53.407 53.050 0.007 0.000 0.898 113 N CB 0.732 39.225 38.487 0.010 0.000 1.100 113 N HN 0.666 nan 8.380 nan 0.000 0.443 114 Q N 1.321 121.119 119.800 -0.003 0.000 2.297 114 Q HA -0.240 4.100 4.340 -0.000 0.000 0.208 114 Q C 1.048 177.050 176.000 0.005 0.000 0.981 114 Q CA 1.603 57.406 55.803 0.001 0.000 0.876 114 Q CB 0.012 28.745 28.738 -0.008 0.000 0.921 114 Q HN 0.850 nan 8.270 nan 0.000 0.446 115 E N -1.026 119.177 120.200 0.005 0.000 2.358 115 E HA 0.030 4.380 4.350 -0.000 0.000 0.195 115 E C 0.254 176.860 176.600 0.010 0.000 1.010 115 E CA 0.356 56.760 56.400 0.006 0.000 0.856 115 E CB 0.294 29.997 29.700 0.006 0.000 0.795 115 E HN 0.011 nan 8.360 nan 0.000 0.504 119 L N 1.302 122.529 121.223 0.007 0.000 2.012 119 L HA 0.071 4.411 4.340 -0.000 0.000 0.210 119 L C 2.658 179.530 176.870 0.003 0.000 1.073 119 L CA 2.980 57.823 54.840 0.005 0.000 0.748 119 L CB -0.686 41.378 42.059 0.008 0.000 0.891 119 L HN 0.587 nan 8.230 nan 0.000 0.431 120 A N -0.793 122.032 122.820 0.008 0.000 1.902 120 A HA -0.108 4.211 4.320 -0.000 0.000 0.217 120 A C 2.329 179.905 177.584 -0.014 0.000 1.181 120 A CA 1.622 53.661 52.037 0.004 0.000 0.623 120 A CB -1.555 17.458 19.000 0.022 0.000 0.818 120 A HN 0.532 nan 8.150 nan 0.000 0.443 121 G N -0.705 108.092 108.800 -0.005 0.000 2.422 121 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 121 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 121 G C 1.766 176.655 174.900 -0.019 0.000 1.140 121 G CA 0.830 45.923 45.100 -0.011 0.000 0.775 121 G HN 0.597 nan 8.290 nan 0.000 0.545 122 R N -0.370 120.121 120.500 -0.014 0.000 2.100 122 R HA 0.234 4.574 4.340 -0.000 0.000 0.220 122 R C 2.429 178.716 176.300 -0.021 0.000 1.091 122 R CA 0.692 56.783 56.100 -0.015 0.000 0.986 122 R CB -0.190 30.105 30.300 -0.008 0.000 0.888 122 R HN 0.368 nan 8.270 nan 0.000 0.444 123 I N 0.402 120.959 120.570 -0.022 0.000 2.494 123 I HA -0.137 4.033 4.170 -0.000 0.000 0.250 123 I C 1.982 178.073 176.117 -0.044 0.000 1.112 123 I CA 1.031 62.316 61.300 -0.024 0.000 1.438 123 I CB 0.047 38.039 38.000 -0.013 0.000 1.111 123 I HN 0.069 nan 8.210 nan 0.000 0.431 124 L N -0.081 121.102 121.223 -0.066 0.000 2.357 124 L HA 0.200 4.540 4.340 -0.000 0.000 0.211 124 L C 2.623 179.395 176.870 -0.164 0.000 1.075 124 L CA 0.687 55.448 54.840 -0.132 0.000 0.830 124 L CB -0.923 41.029 42.059 -0.180 0.000 0.996 124 L HN 0.217 nan 8.230 nan 0.000 0.467 125 G N 2.261 110.994 108.800 -0.113 0.000 2.631 125 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 125 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 125 G C -0.430 174.422 174.900 -0.080 0.000 1.214 125 G CA 1.234 46.281 45.100 -0.089 0.000 0.785 125 G HN 0.287 nan 8.290 nan 0.000 0.596 126 P HA -0.078 nan 4.420 nan 0.000 0.222 126 P C 1.468 178.734 177.300 -0.056 0.000 1.142 126 P CA 1.985 65.058 63.100 -0.045 0.000 0.788 126 P CB -0.080 31.600 31.700 -0.033 0.000 0.767 127 A N -0.949 121.819 122.820 -0.086 0.000 2.063 127 A HA 0.121 4.441 4.320 -0.000 0.000 0.211 127 A C 2.299 179.809 177.584 -0.124 0.000 1.177 127 A CA 0.246 52.228 52.037 -0.091 0.000 0.759 127 A CB -0.949 17.996 19.000 -0.092 0.000 0.857 127 A HN 0.088 nan 8.150 nan 0.000 0.468 128 L N -0.637 120.472 121.223 -0.191 0.000 2.068 128 L HA 0.006 4.346 4.340 -0.000 0.000 0.204 128 L C 2.832 179.648 176.870 -0.090 0.000 1.076 128 L CA 0.930 55.633 54.840 -0.228 0.000 0.753 128 L CB -0.979 40.855 42.059 -0.375 0.000 0.910 128 L HN 0.449 nan 8.230 nan 0.000 0.439 129 G N 1.644 110.415 108.800 -0.048 0.000 2.672 129 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 129 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 129 G C -0.335 174.570 174.900 0.008 0.000 1.238 129 G CA 1.231 46.334 45.100 0.004 0.000 0.791 129 G HN 0.327 nan 8.290 nan 0.000 0.606 130 P HA -0.083 nan 4.420 nan 0.000 0.221 130 P C 1.292 178.590 177.300 -0.003 0.000 1.145 130 P CA 0.951 64.049 63.100 -0.003 0.000 0.795 130 P CB -0.068 31.626 31.700 -0.010 0.000 0.775 131 R N -0.841 119.650 120.500 -0.016 0.000 2.320 131 R HA 0.223 4.563 4.340 -0.000 0.000 0.211 131 R C 1.388 177.681 176.300 -0.012 0.000 0.931 131 R CA 0.557 56.645 56.100 -0.019 0.000 1.071 131 R CB -0.504 29.776 30.300 -0.033 0.000 1.025 131 R HN 0.201 nan 8.270 nan 0.000 0.495 132 G N 1.470 110.281 108.800 0.018 0.000 2.162 132 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 132 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 132 G C 0.052 174.990 174.900 0.063 0.000 0.976 132 G CA 0.515 45.650 45.100 0.058 0.000 0.655 132 G HN 0.307 nan 8.290 nan 0.000 0.533 133 K N -0.813 119.576 120.400 -0.019 0.000 2.267 133 K HA 0.855 5.175 4.320 -0.000 0.000 0.236 133 K C -0.079 176.495 176.600 -0.043 0.000 1.030 133 K CA -0.348 55.827 56.287 -0.187 0.000 0.930 133 K CB 0.964 33.376 32.500 -0.147 0.000 1.182 133 K HN 0.592 nan 8.250 nan 0.000 0.474 134 F N -2.179 117.806 119.950 0.059 0.000 2.770 134 F HA 0.429 4.956 4.527 -0.000 0.000 0.313 134 F C -3.136 172.736 175.800 0.120 0.000 1.154 134 F CA -2.413 55.610 58.000 0.038 0.000 0.923 134 F CB 0.485 39.539 39.000 0.089 0.000 1.301 134 F HN 0.284 nan 8.300 nan 0.000 0.449 135 P HA 0.428 nan 4.420 nan 0.000 0.293 135 P C -1.259 176.266 177.300 0.375 0.000 1.291 135 P CA -0.312 62.960 63.100 0.288 0.000 0.867 135 P CB 2.035 33.814 31.700 0.132 0.000 1.074 136 T N -0.499 114.233 114.554 0.297 0.000 2.841 136 T HA 0.534 4.884 4.350 -0.000 0.000 0.283 136 T C -2.702 172.077 174.700 0.131 0.000 1.000 136 T CA -2.575 59.669 62.100 0.239 0.000 0.977 136 T CB 1.437 70.457 68.868 0.253 0.000 0.979 136 T HN 0.254 nan 8.240 nan 0.000 0.446 137 P HA 0.283 nan 4.420 nan 0.000 0.275 137 P C -0.462 176.852 177.300 0.024 0.000 1.227 137 P CA -0.540 62.597 63.100 0.063 0.000 0.781 137 P CB 0.939 32.664 31.700 0.043 0.000 0.906 138 L N 4.859 126.056 121.223 -0.043 0.000 2.421 138 L HA 0.378 4.718 4.340 -0.000 0.000 0.263 138 L C -1.855 174.845 176.870 -0.284 0.000 1.122 138 L CA -2.103 52.624 54.840 -0.188 0.000 0.804 138 L CB 0.357 42.372 42.059 -0.074 0.000 1.150 138 L HN 0.237 nan 8.230 nan 0.000 0.457 139 P HA 0.128 nan 4.420 nan 0.000 0.274 139 P C -0.260 176.940 177.300 -0.166 0.000 1.237 139 P CA -0.400 62.511 63.100 -0.314 0.000 0.793 139 P CB 0.502 31.974 31.700 -0.380 0.000 0.977 140 N N -0.846 117.789 118.700 -0.109 0.000 2.515 140 N HA -0.032 4.708 4.740 -0.000 0.000 0.185 140 N C 0.829 176.308 175.510 -0.053 0.000 1.109 140 N CA 0.584 53.596 53.050 -0.064 0.000 0.903 140 N CB -0.484 37.977 38.487 -0.045 0.000 0.969 140 N HN 0.563 nan 8.380 nan 0.000 0.450 141 T N -2.201 112.311 114.554 -0.072 0.000 2.701 141 T HA 0.369 4.719 4.350 -0.000 0.000 0.303 141 T C 1.431 176.104 174.700 -0.046 0.000 1.030 141 T CA -0.041 62.021 62.100 -0.062 0.000 1.010 141 T CB 1.237 70.054 68.868 -0.085 0.000 1.007 141 T HN 0.043 nan 8.240 nan 0.000 0.532 142 A N 0.060 122.853 122.820 -0.046 0.000 1.887 142 A HA 0.175 4.495 4.320 -0.000 0.000 0.212 142 A C 1.349 178.888 177.584 -0.075 0.000 1.198 142 A CA 0.539 52.590 52.037 0.024 0.000 0.628 142 A CB -0.515 18.552 19.000 0.112 0.000 0.847 142 A HN 0.914 nan 8.150 nan 0.000 0.449 143 D N 0.748 120.882 120.400 -0.444 0.000 2.344 143 D HA 0.178 4.818 4.640 -0.000 0.000 0.253 143 D C 0.326 176.500 176.300 -0.209 0.000 1.255 143 D CA -0.103 53.475 54.000 -0.703 0.000 0.894 143 D CB 0.465 40.792 40.800 -0.789 0.000 1.067 143 D HN 0.160 nan 8.370 nan 0.000 0.492 144 I N 2.454 123.007 120.570 -0.029 0.000 3.941 144 I HA -0.116 4.054 4.170 -0.000 0.000 0.321 144 I C 2.207 178.395 176.117 0.117 0.000 1.284 144 I CA 0.164 61.501 61.300 0.061 0.000 1.226 144 I CB -0.777 37.280 38.000 0.095 0.000 1.045 144 I HN 0.283 nan 8.210 nan 0.000 0.420 145 S N 1.478 117.237 115.700 0.099 0.000 2.426 145 S HA -0.328 4.142 4.470 -0.000 0.000 0.253 145 S C 1.925 176.582 174.600 0.095 0.000 1.104 145 S CA 2.349 60.612 58.200 0.105 0.000 1.158 145 S CB -0.277 62.980 63.200 0.094 0.000 1.043 145 S HN 0.425 nan 8.310 nan 0.000 0.443 146 E N 0.106 120.354 120.200 0.080 0.000 2.072 146 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 146 E C 1.772 178.443 176.600 0.119 0.000 0.985 146 E CA 1.117 57.562 56.400 0.076 0.000 0.801 146 E CB -0.532 29.201 29.700 0.055 0.000 0.750 146 E HN 0.617 nan 8.360 nan 0.000 0.452 147 Y N 0.686 121.012 120.300 0.042 0.000 2.081 147 Y HA -0.213 4.337 4.550 0.000 0.000 0.280 147 Y C 2.093 178.096 175.900 0.172 0.000 1.163 147 Y CA 2.029 60.190 58.100 0.101 0.000 1.135 147 Y CB -0.348 38.168 38.460 0.094 0.000 0.970 147 Y HN 0.060 nan 8.280 nan 0.000 0.498 148 I N -0.040 120.659 120.570 0.215 0.000 2.163 148 I HA -0.398 3.772 4.170 -0.000 0.000 0.243 148 I C 2.080 178.246 176.117 0.082 0.000 1.085 148 I CA 1.582 62.964 61.300 0.136 0.000 1.347 148 I CB -0.596 37.473 38.000 0.116 0.000 1.044 148 I HN 0.284 nan 8.210 nan 0.000 0.408 149 N N 0.770 119.504 118.700 0.056 0.000 2.094 149 N HA -0.230 4.510 4.740 -0.000 0.000 0.191 149 N C 1.899 177.387 175.510 -0.037 0.000 1.023 149 N CA 1.179 54.240 53.050 0.019 0.000 0.857 149 N CB -0.526 37.972 38.487 0.019 0.000 1.013 149 N HN 0.369 nan 8.380 nan 0.000 0.426 150 R N 0.148 120.591 120.500 -0.095 0.000 2.083 150 R HA -0.102 4.238 4.340 -0.000 0.000 0.237 150 R C 1.840 177.906 176.300 -0.389 0.000 1.137 150 R CA 1.298 57.246 56.100 -0.254 0.000 0.951 150 R CB -0.374 29.699 30.300 -0.379 0.000 0.851 150 R HN 0.147 nan 8.270 nan 0.000 0.434 151 F N 0.978 120.699 119.950 -0.383 0.000 2.325 151 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 151 F C 2.175 177.850 175.800 -0.209 0.000 1.090 151 F CA 1.133 58.825 58.000 -0.514 0.000 1.392 151 F CB 0.031 38.654 39.000 -0.628 0.000 1.053 151 F HN -0.023 nan 8.300 nan 0.000 0.521 152 K N 0.434 120.866 120.400 0.052 0.000 2.442 152 K HA -0.109 4.211 4.320 -0.000 0.000 0.198 152 K C 0.919 177.551 176.600 0.053 0.000 1.044 152 K CA 0.935 57.269 56.287 0.078 0.000 0.948 152 K CB -0.133 32.395 32.500 0.046 0.000 0.762 152 K HN 0.371 nan 8.250 nan 0.000 0.472 153 R N -0.922 119.580 120.500 0.004 0.000 2.642 153 R HA 0.276 4.616 4.340 -0.000 0.000 0.435 153 R C -0.582 175.725 176.300 0.011 0.000 1.046 153 R CA -0.286 55.829 56.100 0.025 0.000 1.103 153 R CB 0.759 31.065 30.300 0.009 0.000 1.425 153 R HN -0.198 nan 8.270 nan 0.000 0.586 154 S N 1.095 116.795 115.700 0.000 0.000 2.501 154 S HA 0.532 5.002 4.470 -0.000 0.000 0.301 154 S C -0.121 174.709 174.600 0.383 0.000 1.096 154 S CA -0.702 57.479 58.200 -0.031 0.000 1.063 154 S CB 2.222 65.071 63.200 -0.585 0.000 1.042 154 S HN 0.277 nan 8.310 nan 0.000 0.494 155 V N 1.212 121.346 119.914 0.368 0.000 2.881 155 V HA 0.774 4.894 4.120 -0.000 0.000 0.316 155 V C -0.782 175.625 176.094 0.522 0.000 1.070 155 V CA -1.084 61.486 62.300 0.450 0.000 0.976 155 V CB 1.430 33.459 31.823 0.343 0.000 1.038 155 V HN 0.652 nan 8.190 nan 0.000 0.446 156 L N 3.880 125.336 121.223 0.388 0.000 2.265 156 L HA 0.628 4.968 4.340 -0.000 0.000 0.289 156 L C -0.299 176.715 176.870 0.240 0.000 1.033 156 L CA -0.037 55.024 54.840 0.368 0.000 0.814 156 L CB 1.318 43.458 42.059 0.134 0.000 1.203 156 L HN 0.626 nan 8.230 nan 0.000 0.423 157 V N 6.665 126.723 119.914 0.240 0.000 2.288 157 V HA 0.473 4.593 4.120 -0.000 0.000 0.266 157 V C 0.082 176.278 176.094 0.170 0.000 1.048 157 V CA -0.563 61.844 62.300 0.178 0.000 0.842 157 V CB 0.259 32.173 31.823 0.153 0.000 1.064 157 V HN 0.794 nan 8.190 nan 0.000 0.472 158 K N 3.010 123.503 120.400 0.155 0.000 2.443 158 K HA 0.760 5.080 4.320 -0.000 0.000 0.251 158 K C -0.687 175.982 176.600 0.115 0.000 0.972 158 K CA -0.451 55.920 56.287 0.141 0.000 0.833 158 K CB 2.467 35.070 32.500 0.171 0.000 1.317 158 K HN 0.503 nan 8.250 nan 0.000 0.441 159 T N -1.960 112.652 114.554 0.097 0.000 2.907 159 T HA 0.482 4.832 4.350 -0.000 0.000 0.292 159 T C 0.299 175.042 174.700 0.071 0.000 1.043 159 T CA -0.691 61.460 62.100 0.086 0.000 1.003 159 T CB 2.638 71.551 68.868 0.075 0.000 1.084 159 T HN 0.803 nan 8.240 nan 0.000 0.483 160 K N 0.079 120.518 120.400 0.064 0.000 2.448 160 K HA 0.193 4.513 4.320 -0.000 0.000 0.220 160 K C -0.100 176.526 176.600 0.043 0.000 1.259 160 K CA 0.477 56.795 56.287 0.052 0.000 0.810 160 K CB 0.590 33.120 32.500 0.049 0.000 1.540 160 K HN 0.729 nan 8.250 nan 0.000 0.434 161 D N 0.210 120.637 120.400 0.044 0.000 2.615 161 D HA 0.072 4.712 4.640 -0.000 0.000 0.274 161 D C -0.715 175.612 176.300 0.045 0.000 1.512 161 D CA -0.246 53.777 54.000 0.038 0.000 0.803 161 D CB 0.183 41.001 40.800 0.030 0.000 1.182 161 D HN 0.147 nan 8.370 nan 0.000 0.473 162 Q N 1.071 120.906 119.800 0.058 0.000 2.375 162 Q HA 0.409 4.749 4.340 -0.000 0.000 0.271 162 Q C -2.484 173.578 176.000 0.103 0.000 1.074 162 Q CA -1.964 53.880 55.803 0.069 0.000 0.808 162 Q CB 2.890 31.664 28.738 0.061 0.000 1.327 162 Q HN -0.110 nan 8.270 nan 0.000 0.441 163 P HA -0.098 nan 4.420 nan 0.000 0.238 163 P C -1.181 176.300 177.300 0.301 0.000 1.714 163 P CA 0.517 63.741 63.100 0.207 0.000 0.908 163 P CB -0.070 31.741 31.700 0.185 0.000 1.893 164 Q N -1.346 118.606 119.800 0.253 0.000 2.511 164 Q HA 0.652 4.992 4.340 -0.000 0.000 0.289 164 Q C -1.881 174.254 176.000 0.225 0.000 1.021 164 Q CA -1.186 54.749 55.803 0.219 0.000 0.785 164 Q CB 1.724 30.517 28.738 0.092 0.000 1.472 164 Q HN -0.178 nan 8.270 nan 0.000 0.411 165 V N 1.529 121.563 119.914 0.200 0.000 2.443 165 V HA 0.365 4.485 4.120 -0.000 0.000 0.293 165 V C -1.234 174.931 176.094 0.118 0.000 1.021 165 V CA -0.466 61.944 62.300 0.183 0.000 0.848 165 V CB 1.663 33.640 31.823 0.256 0.000 0.998 165 V HN 0.744 nan 8.190 nan 0.000 0.424 166 Q N 3.886 123.747 119.800 0.102 0.000 2.327 166 Q HA 0.790 5.129 4.340 -0.000 0.000 0.270 166 Q C -1.211 174.847 176.000 0.097 0.000 1.022 166 Q CA -0.462 55.391 55.803 0.083 0.000 0.773 166 Q CB 2.752 31.527 28.738 0.061 0.000 1.251 166 Q HN 0.572 nan 8.270 nan 0.000 0.457 167 V N 1.905 121.879 119.914 0.101 0.000 2.925 167 V HA 0.437 4.557 4.120 -0.000 0.000 0.311 167 V C -0.962 175.218 176.094 0.143 0.000 1.104 167 V CA -1.085 61.295 62.300 0.134 0.000 0.954 167 V CB 1.804 33.708 31.823 0.134 0.000 1.022 167 V HN 0.749 nan 8.190 nan 0.000 0.427 168 F N 3.035 123.016 119.950 0.051 0.000 2.467 168 F HA 0.469 4.996 4.527 -0.000 0.000 0.362 168 F C 0.678 176.509 175.800 0.051 0.000 1.090 168 F CA 0.106 58.135 58.000 0.048 0.000 1.202 168 F CB 0.916 39.944 39.000 0.046 0.000 1.113 168 F HN 0.400 nan 8.300 nan 0.000 0.541 169 I N 4.445 124.571 120.570 -0.740 0.000 4.057 169 I HA 0.475 4.644 4.170 -0.000 0.000 0.334 169 I C 0.667 176.363 176.117 -0.701 0.000 1.308 169 I CA 0.618 61.617 61.300 -0.502 0.000 1.125 169 I CB -0.067 37.779 38.000 -0.256 0.000 1.034 169 I HN 0.879 nan 8.210 nan 0.000 0.401 170 G N -0.514 107.361 108.800 -1.542 0.000 2.346 170 G HA2 0.161 4.121 3.960 -0.000 0.000 0.294 170 G HA3 0.161 4.121 3.960 -0.000 0.000 0.294 170 G C -0.565 174.094 174.900 -0.401 0.000 1.294 170 G CA -0.306 44.371 45.100 -0.705 0.000 0.962 170 G HN 0.156 nan 8.290 nan 0.000 0.508 171 T N -2.007 112.534 114.554 -0.023 0.000 2.944 171 T HA 0.596 4.946 4.350 -0.000 0.000 0.284 171 T C 1.285 175.971 174.700 -0.023 0.000 1.010 171 T CA 0.439 62.564 62.100 0.042 0.000 1.025 171 T CB 1.901 70.839 68.868 0.117 0.000 1.079 171 T HN 1.033 nan 8.240 nan 0.000 0.516 172 E N 0.078 120.263 120.200 -0.025 0.000 2.478 172 E HA -0.015 4.335 4.350 -0.000 0.000 0.198 172 E C -0.066 176.513 176.600 -0.035 0.000 1.046 172 E CA 0.130 56.502 56.400 -0.045 0.000 0.870 172 E CB -0.242 29.418 29.700 -0.065 0.000 0.818 172 E HN 0.770 nan 8.360 nan 0.000 0.527 176 P HA -0.256 nan 4.420 nan 0.000 0.218 176 P C 0.480 177.757 177.300 -0.037 0.000 1.152 176 P CA 1.531 64.606 63.100 -0.041 0.000 0.857 176 P CB 0.356 32.031 31.700 -0.042 0.000 0.787 177 E N -0.658 119.524 120.200 -0.030 0.000 2.058 177 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 177 E C 1.823 178.408 176.600 -0.026 0.000 0.997 177 E CA 1.288 57.672 56.400 -0.026 0.000 0.801 177 E CB -0.973 28.715 29.700 -0.021 0.000 0.746 177 E HN 0.352 nan 8.360 nan 0.000 0.450 178 D N 0.092 120.477 120.400 -0.025 0.000 2.097 178 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 178 D C 2.117 178.398 176.300 -0.032 0.000 0.984 178 D CA 0.791 54.777 54.000 -0.023 0.000 0.826 178 D CB -0.164 40.625 40.800 -0.018 0.000 0.973 178 D HN 0.159 nan 8.370 nan 0.000 0.460 179 L N 1.040 122.236 121.223 -0.045 0.000 2.042 179 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 179 L C 2.668 179.505 176.870 -0.055 0.000 1.076 179 L CA 1.092 55.893 54.840 -0.065 0.000 0.749 179 L CB -0.425 41.587 42.059 -0.078 0.000 0.893 179 L HN -0.027 nan 8.230 nan 0.000 0.432 180 A N -0.288 122.506 122.820 -0.044 0.000 1.933 180 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 180 A C 2.262 179.829 177.584 -0.028 0.000 1.175 180 A CA 1.964 53.979 52.037 -0.037 0.000 0.628 180 A CB -0.493 18.486 19.000 -0.034 0.000 0.814 180 A HN 0.494 nan 8.150 nan 0.000 0.444 181 E N -0.168 120.017 120.200 -0.025 0.000 2.106 181 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 181 E C 1.627 178.218 176.600 -0.015 0.000 0.984 181 E CA 1.200 57.590 56.400 -0.018 0.000 0.806 181 E CB -0.091 29.599 29.700 -0.015 0.000 0.750 181 E HN 0.575 nan 8.360 nan 0.000 0.458 182 N N 0.566 119.254 118.700 -0.020 0.000 2.188 182 N HA -0.112 4.627 4.740 -0.000 0.000 0.184 182 N C 1.640 177.143 175.510 -0.011 0.000 1.018 182 N CA 1.174 54.216 53.050 -0.013 0.000 0.858 182 N CB -0.427 38.045 38.487 -0.025 0.000 0.989 182 N HN 0.220 nan 8.380 nan 0.000 0.426 183 A N 1.743 124.549 122.820 -0.023 0.000 1.940 183 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 183 A C 2.107 179.692 177.584 0.001 0.000 1.176 183 A CA 0.956 52.984 52.037 -0.015 0.000 0.631 183 A CB -0.466 18.519 19.000 -0.026 0.000 0.814 183 A HN 0.115 nan 8.150 nan 0.000 0.446 184 I N -0.030 120.538 120.570 -0.003 0.000 2.179 184 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 184 I C 2.991 179.115 176.117 0.011 0.000 1.088 184 I CA 1.498 62.800 61.300 0.003 0.000 1.357 184 I CB -1.748 36.250 38.000 -0.003 0.000 1.051 184 I HN 0.374 nan 8.210 nan 0.000 0.409 185 A N 0.942 123.767 122.820 0.009 0.000 1.892 185 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 185 A C 2.564 180.165 177.584 0.028 0.000 1.188 185 A CA 2.347 54.392 52.037 0.013 0.000 0.631 185 A CB -1.100 17.906 19.000 0.010 0.000 0.822 185 A HN 0.257 nan 8.150 nan 0.000 0.447 186 V N 0.076 120.013 119.914 0.038 0.000 2.295 186 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 186 V C 2.588 178.718 176.094 0.061 0.000 1.049 186 V CA 2.027 64.363 62.300 0.059 0.000 1.024 186 V CB -0.871 30.991 31.823 0.065 0.000 0.648 186 V HN 0.573 nan 8.190 nan 0.000 0.447 187 L N 0.013 121.267 121.223 0.051 0.000 2.012 187 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 187 L C 2.323 179.222 176.870 0.048 0.000 1.073 187 L CA 2.269 57.143 54.840 0.056 0.000 0.748 187 L CB -0.827 41.255 42.059 0.040 0.000 0.891 187 L HN 0.455 nan 8.230 nan 0.000 0.431 188 N N -0.496 118.223 118.700 0.033 0.000 2.223 188 N HA -0.165 4.575 4.740 -0.000 0.000 0.185 188 N C 1.826 177.352 175.510 0.027 0.000 1.016 188 N CA 0.919 53.984 53.050 0.025 0.000 0.863 188 N CB -0.112 38.384 38.487 0.015 0.000 0.983 188 N HN 0.337 nan 8.380 nan 0.000 0.429 189 A N 0.821 123.662 122.820 0.035 0.000 2.014 189 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 189 A C 2.025 179.633 177.584 0.041 0.000 1.163 189 A CA 0.750 52.810 52.037 0.038 0.000 0.652 189 A CB -0.340 18.691 19.000 0.051 0.000 0.808 189 A HN 0.181 nan 8.150 nan 0.000 0.449 190 I N -0.500 120.101 120.570 0.051 0.000 2.162 190 I HA -0.225 3.945 4.170 -0.000 0.000 0.238 190 I C 2.447 178.574 176.117 0.016 0.000 1.076 190 I CA 1.498 62.825 61.300 0.045 0.000 1.353 190 I CB -0.632 37.422 38.000 0.089 0.000 1.063 190 I HN 0.379 nan 8.210 nan 0.000 0.408 191 E N 1.000 121.215 120.200 0.025 0.000 2.049 191 E HA -0.314 4.036 4.350 -0.000 0.000 0.198 191 E C 1.849 178.450 176.600 0.002 0.000 1.007 191 E CA 1.930 58.337 56.400 0.011 0.000 0.809 191 E CB -0.397 29.315 29.700 0.019 0.000 0.749 191 E HN 0.380 nan 8.360 nan 0.000 0.450 192 N N 0.598 119.303 118.700 0.007 0.000 2.132 192 N HA -0.214 4.526 4.740 -0.000 0.000 0.191 192 N C 1.446 176.955 175.510 -0.002 0.000 1.015 192 N CA 1.434 54.486 53.050 0.004 0.000 0.864 192 N CB 0.084 38.576 38.487 0.008 0.000 1.006 192 N HN -0.101 nan 8.380 nan 0.000 0.430 193 K N -1.055 119.342 120.400 -0.004 0.000 2.361 193 K HA 0.475 4.795 4.320 -0.000 0.000 0.194 193 K C -1.106 175.478 176.600 -0.026 0.000 1.032 193 K CA 0.245 56.526 56.287 -0.010 0.000 1.048 193 K CB 0.848 33.346 32.500 -0.003 0.000 0.842 193 K HN 0.243 nan 8.250 nan 0.000 0.526 194 A N 0.309 123.107 122.820 -0.036 0.000 2.573 194 A HA 0.337 4.657 4.320 -0.000 0.000 0.299 194 A C -1.544 176.004 177.584 -0.060 0.000 1.060 194 A CA -0.897 51.105 52.037 -0.058 0.000 0.736 194 A CB 0.783 19.727 19.000 -0.092 0.000 1.280 194 A HN 0.076 nan 8.150 nan 0.000 0.401 195 K N 1.868 122.238 120.400 -0.050 0.000 2.183 195 K HA 0.361 4.681 4.320 -0.000 0.000 0.272 195 K C 0.442 177.010 176.600 -0.053 0.000 1.113 195 K CA 0.024 56.289 56.287 -0.036 0.000 0.949 195 K CB 0.493 32.980 32.500 -0.021 0.000 1.365 195 K HN 0.857 nan 8.250 nan 0.000 0.420 196 V N -0.150 119.724 119.914 -0.067 0.000 2.915 196 V HA 0.132 4.252 4.120 -0.000 0.000 0.364 196 V C 1.198 177.322 176.094 0.049 0.000 1.354 196 V CA -0.354 61.892 62.300 -0.090 0.000 1.213 196 V CB 0.245 31.848 31.823 -0.366 0.000 1.268 196 V HN 0.650 nan 8.190 nan 0.000 0.557 197 E N 1.950 122.183 120.200 0.055 0.000 2.150 197 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 197 E C 2.003 178.655 176.600 0.087 0.000 0.985 197 E CA 2.072 58.522 56.400 0.083 0.000 0.814 197 E CB 0.121 29.849 29.700 0.047 0.000 0.752 197 E HN 0.872 nan 8.360 nan 0.000 0.466 198 T N -1.316 113.277 114.554 0.066 0.000 2.978 198 T HA -0.023 4.326 4.350 -0.000 0.000 0.262 198 T C 1.289 176.044 174.700 0.091 0.000 1.063 198 T CA 0.996 63.132 62.100 0.060 0.000 1.140 198 T CB -0.335 68.556 68.868 0.037 0.000 0.886 198 T HN 0.117 nan 8.240 nan 0.000 0.470 199 N N 1.226 120.004 118.700 0.130 0.000 2.494 199 N HA 0.149 4.889 4.740 -0.000 0.000 0.182 199 N C 0.488 176.216 175.510 0.362 0.000 1.076 199 N CA -0.017 53.154 53.050 0.201 0.000 0.908 199 N CB -0.321 38.256 38.487 0.151 0.000 0.967 199 N HN 0.292 nan 8.380 nan 0.000 0.449 200 L N 1.801 123.242 121.223 0.364 0.000 2.559 200 L HA 0.030 4.370 4.340 -0.000 0.000 0.274 200 L C 0.743 177.622 176.870 0.015 0.000 1.205 200 L CA 0.792 55.752 54.840 0.200 0.000 0.907 200 L CB 0.510 42.665 42.059 0.160 0.000 1.153 200 L HN 0.221 nan 8.230 nan 0.000 0.490 201 R N 3.346 123.777 120.500 -0.115 0.000 2.102 201 R HA 0.223 4.563 4.340 -0.000 0.000 0.208 201 R C -0.091 176.123 176.300 -0.143 0.000 1.131 201 R CA 0.223 56.273 56.100 -0.084 0.000 1.054 201 R CB 0.355 30.621 30.300 -0.057 0.000 0.954 201 R HN 0.663 nan 8.270 nan 0.000 0.465 202 N N -0.974 117.591 118.700 -0.226 0.000 2.927 202 N HA 0.425 5.165 4.740 -0.000 0.000 0.248 202 N C -1.792 173.501 175.510 -0.361 0.000 1.443 202 N CA -0.586 52.262 53.050 -0.337 0.000 0.870 202 N CB 2.581 40.747 38.487 -0.534 0.000 1.444 202 N HN -0.108 nan 8.380 nan 0.000 0.519 203 I N 1.737 122.052 120.570 -0.424 0.000 2.478 203 I HA 0.378 4.548 4.170 -0.000 0.000 0.287 203 I C -1.353 174.580 176.117 -0.306 0.000 1.042 203 I CA -0.541 60.610 61.300 -0.248 0.000 1.067 203 I CB 1.031 38.943 38.000 -0.146 0.000 1.233 203 I HN 0.445 nan 8.210 nan 0.000 0.431 204 Y N 5.201 125.466 120.300 -0.057 0.000 2.487 204 Y HA 0.733 5.282 4.550 -0.000 0.000 0.337 204 Y C 0.106 175.984 175.900 -0.037 0.000 1.076 204 Y CA -1.075 57.002 58.100 -0.038 0.000 1.115 204 Y CB 1.915 40.361 38.460 -0.024 0.000 1.235 204 Y HN 0.279 nan 8.280 nan 0.000 0.468 205 V N -0.369 119.621 119.914 0.128 0.000 3.007 205 V HA 0.951 5.071 4.120 -0.000 0.000 0.311 205 V C -1.073 175.051 176.094 0.050 0.000 1.120 205 V CA -1.217 61.113 62.300 0.049 0.000 0.980 205 V CB 2.023 33.840 31.823 -0.009 0.000 1.033 205 V HN 0.941 nan 8.190 nan 0.000 0.429 206 K N 0.481 120.894 120.400 0.022 0.000 2.711 206 K HA 0.579 4.899 4.320 -0.000 0.000 0.294 206 K C -0.712 175.892 176.600 0.006 0.000 1.037 206 K CA -0.224 56.080 56.287 0.028 0.000 0.858 206 K CB 1.480 34.010 32.500 0.050 0.000 1.521 206 K HN 1.054 nan 8.250 nan 0.000 0.386 207 T N -0.907 113.654 114.554 0.011 0.000 2.874 207 T HA 0.301 4.650 4.350 -0.000 0.000 0.281 207 T C 0.493 175.210 174.700 0.028 0.000 0.994 207 T CA -0.364 61.736 62.100 -0.001 0.000 1.015 207 T CB 1.090 69.943 68.868 -0.026 0.000 1.028 207 T HN 0.541 nan 8.240 nan 0.000 0.523 211 K N 0.170 120.621 120.400 0.083 0.000 2.326 211 K HA 0.551 4.871 4.320 -0.000 0.000 0.275 211 K C 0.532 177.235 176.600 0.171 0.000 1.018 211 K CA 0.058 56.403 56.287 0.096 0.000 0.962 211 K CB 1.535 34.059 32.500 0.041 0.000 0.953 211 K HN 0.726 nan 8.250 nan 0.000 0.475 212 A N 2.190 125.090 122.820 0.133 0.000 2.425 212 A HA 0.284 4.604 4.320 -0.000 0.000 0.249 212 A C -0.221 177.522 177.584 0.265 0.000 1.084 212 A CA -0.441 51.695 52.037 0.166 0.000 0.781 212 A CB 0.383 19.435 19.000 0.086 0.000 1.019 212 A HN 0.422 nan 8.150 nan 0.000 0.490 213 V N 3.874 123.913 119.914 0.209 0.000 2.444 213 V HA 0.232 4.352 4.120 -0.000 0.000 0.294 213 V C 0.096 176.222 176.094 0.053 0.000 1.022 213 V CA -0.770 61.594 62.300 0.107 0.000 0.850 213 V CB 1.520 33.282 31.823 -0.101 0.000 0.992 213 V HN 0.943 nan 8.190 nan 0.000 0.426 214 K N 2.866 123.264 120.400 -0.004 0.000 2.326 214 K HA 0.453 4.773 4.320 -0.000 0.000 0.275 214 K C -0.506 176.002 176.600 -0.152 0.000 1.018 214 K CA -0.348 55.823 56.287 -0.193 0.000 0.962 214 K CB 1.494 33.859 32.500 -0.225 0.000 0.953 214 K HN 0.454 nan 8.250 nan 0.000 0.475 215 V N 4.049 123.856 119.914 -0.179 0.000 2.498 215 V HA 0.092 4.212 4.120 -0.000 0.000 0.279 215 V C 0.309 176.332 176.094 -0.118 0.000 1.048 215 V CA -0.504 61.721 62.300 -0.126 0.000 0.967 215 V CB 0.940 32.697 31.823 -0.110 0.000 0.988 215 V HN 0.656 nan 8.190 nan 0.000 0.473 216 K N 4.306 124.653 120.400 -0.088 0.000 2.202 216 K HA 0.523 4.843 4.320 -0.000 0.000 0.264 216 K C 0.020 176.583 176.600 -0.061 0.000 1.010 216 K CA -0.529 55.715 56.287 -0.072 0.000 0.940 216 K CB 0.782 33.248 32.500 -0.056 0.000 0.983 216 K HN 0.474 nan 8.250 nan 0.000 0.475 217 R N 0.000 120.468 120.500 -0.053 0.000 2.786 217 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 217 R CA 0.000 56.075 56.100 -0.041 0.000 0.921 217 R CB 0.000 30.274 30.300 -0.044 0.000 0.687 217 R HN 0.000 nan 8.270 nan 0.000 0.535