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 3n7x_1_A DATA FIRST_RESID 31 DATA SEQUENCE GPDPHRCLQF NTGDSIHITF QTRRYFEFDA ANDGNFDGKN LYCLPLHWMN DATA SEQUENCE LYLYGLKSSD SSATETQRYK MVKSMMKTYG WKVHKAGVVM HSMVPLMKDL DATA SEQUENCE KVSGGTSFET LTFTDTPYLE IFKDTTGLHN QLSTKETDVT LAKWIQNPQL DATA SEQUENCE VTVQSTAANY EDPIQQFGFM EQMRTGDRKA YTIHGDTRNW YGGEIPTTGP DATA SEQUENCE TFIPKWGGQI KWDKPSLGNL VYPADHHTND WQQIFMRMSP IKGPNGDELK DATA SEQUENCE LGCRVQADFF LHLEVRLPPQ GCVASLGMLQ YLHAPCTGQL NKCYIMHTN 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 31 G HA2 0.000 nan 3.960 nan 0.000 0.244 31 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 31 G C 0.000 174.894 174.900 -0.010 0.000 0.946 31 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 32 P HA 0.396 nan 4.420 nan 0.000 0.272 32 P C -1.105 176.182 177.300 -0.023 0.000 1.230 32 P CA -0.490 62.601 63.100 -0.016 0.000 0.788 32 P CB 0.681 32.370 31.700 -0.019 0.000 0.949 33 D N 1.666 122.055 120.400 -0.017 0.000 2.339 33 D HA 0.033 4.672 4.640 -0.000 0.000 0.256 33 D C -1.413 174.848 176.300 -0.066 0.000 1.214 33 D CA -1.829 52.161 54.000 -0.017 0.000 0.877 33 D CB 0.862 41.669 40.800 0.013 0.000 1.111 33 D HN 0.169 nan 8.370 nan 0.000 0.478 34 P HA -0.106 nan 4.420 nan 0.000 0.228 34 P C 0.300 177.328 177.300 -0.452 0.000 1.151 34 P CA 0.837 63.756 63.100 -0.301 0.000 0.770 34 P CB 0.296 31.767 31.700 -0.382 0.000 0.786 35 H N -0.406 118.662 119.070 -0.004 0.000 2.512 35 H HA 0.179 4.734 4.556 -0.000 0.000 0.276 35 H C 0.807 176.130 175.328 -0.008 0.000 1.126 35 H CA -0.383 55.662 56.048 -0.006 0.000 1.060 35 H CB 0.261 30.018 29.762 -0.007 0.000 1.646 35 H HN 0.304 nan 8.280 nan 0.000 0.571 36 R N 0.258 120.786 120.500 0.046 0.000 2.590 36 R HA 0.315 4.654 4.340 -0.000 0.000 0.274 36 R C -0.608 175.708 176.300 0.026 0.000 1.061 36 R CA -0.112 56.007 56.100 0.030 0.000 1.081 36 R CB 0.271 30.577 30.300 0.009 0.000 0.984 36 R HN -0.067 nan 8.270 nan 0.000 0.448 37 C N 3.171 122.479 119.300 0.014 0.000 2.397 37 C HA 0.329 4.789 4.460 -0.000 0.000 0.343 37 C C 0.149 175.139 174.990 -0.001 0.000 1.188 37 C CA -0.982 58.038 59.018 0.003 0.000 1.992 37 C CB 0.976 28.701 27.740 -0.024 0.000 2.358 37 C HN 0.819 nan 8.230 nan 0.000 0.518 38 L N 3.271 124.506 121.223 0.020 0.000 2.462 38 L HA 0.196 4.536 4.340 -0.000 0.000 0.272 38 L C -0.066 176.815 176.870 0.018 0.000 1.166 38 L CA 1.176 56.051 54.840 0.059 0.000 0.880 38 L CB 0.180 42.319 42.059 0.134 0.000 1.142 38 L HN 0.576 nan 8.230 nan 0.000 0.473 39 Q N 4.692 124.517 119.800 0.042 0.000 2.241 39 Q HA 0.356 4.696 4.340 -0.000 0.000 0.254 39 Q C -0.777 175.341 176.000 0.196 0.000 0.917 39 Q CA -0.455 55.349 55.803 0.002 0.000 0.919 39 Q CB 1.268 30.008 28.738 0.003 0.000 1.237 39 Q HN 0.432 nan 8.270 nan 0.000 0.434 40 F N 1.248 121.194 119.950 -0.006 0.000 2.418 40 F HA 0.170 4.697 4.527 -0.000 0.000 0.341 40 F C 1.116 176.908 175.800 -0.013 0.000 1.120 40 F CA -1.004 56.989 58.000 -0.011 0.000 1.232 40 F CB 0.171 39.162 39.000 -0.014 0.000 1.175 40 F HN 0.297 nan 8.300 nan 0.000 0.569 41 N N 0.418 119.217 118.700 0.165 0.000 2.381 41 N HA 0.205 4.945 4.740 -0.000 0.000 0.241 41 N C -0.121 175.429 175.510 0.067 0.000 1.279 41 N CA 0.175 53.270 53.050 0.076 0.000 0.896 41 N CB 0.476 38.975 38.487 0.019 0.000 1.118 41 N HN 0.629 nan 8.380 nan 0.000 0.438 42 T N -3.685 110.893 114.554 0.040 0.000 2.912 42 T HA 0.568 4.918 4.350 -0.000 0.000 0.299 42 T C 0.762 175.463 174.700 0.002 0.000 1.052 42 T CA -0.353 61.760 62.100 0.022 0.000 0.996 42 T CB 1.607 70.492 68.868 0.028 0.000 1.070 42 T HN 0.666 nan 8.240 nan 0.000 0.465 43 G N 2.404 111.185 108.800 -0.032 0.000 2.175 43 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.265 43 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.265 43 G C -0.125 174.765 174.900 -0.017 0.000 0.979 43 G CA 0.341 45.417 45.100 -0.041 0.000 0.663 43 G HN 1.268 nan 8.290 nan 0.000 0.533 44 D N 0.528 120.911 120.400 -0.028 0.000 2.382 44 D HA 0.537 5.176 4.640 -0.000 0.000 0.240 44 D C 0.647 176.922 176.300 -0.043 0.000 1.146 44 D CA 0.527 54.524 54.000 -0.005 0.000 0.897 44 D CB 1.251 42.046 40.800 -0.009 0.000 1.197 44 D HN 0.918 nan 8.370 nan 0.000 0.432 45 S N -0.734 114.973 115.700 0.013 0.000 2.705 45 S HA 0.761 5.231 4.470 -0.000 0.000 0.280 45 S C -0.228 174.376 174.600 0.008 0.000 1.174 45 S CA -1.064 57.128 58.200 -0.014 0.000 0.823 45 S CB 0.974 64.206 63.200 0.053 0.000 1.162 45 S HN 0.729 nan 8.310 nan 0.000 0.487 46 I N -1.776 118.777 120.570 -0.029 0.000 2.892 46 I HA 0.662 4.832 4.170 -0.000 0.000 0.306 46 I C -1.176 174.884 176.117 -0.095 0.000 1.078 46 I CA -0.961 60.345 61.300 0.011 0.000 1.032 46 I CB 2.122 40.146 38.000 0.040 0.000 1.229 46 I HN 0.654 nan 8.210 nan 0.000 0.435 47 H N 3.863 123.012 119.070 0.132 0.000 2.489 47 H HA 0.632 5.188 4.556 -0.000 0.000 0.343 47 H C -1.282 174.118 175.328 0.119 0.000 1.086 47 H CA -0.502 55.641 56.048 0.159 0.000 1.198 47 H CB 2.645 32.480 29.762 0.121 0.000 1.490 47 H HN 0.417 nan 8.280 nan 0.000 0.504 48 I N 2.043 122.756 120.570 0.239 0.000 2.466 48 I HA 0.131 4.301 4.170 -0.000 0.000 0.289 48 I C 0.250 176.430 176.117 0.105 0.000 1.026 48 I CA -0.196 61.154 61.300 0.083 0.000 1.078 48 I CB 2.123 40.112 38.000 -0.017 0.000 1.249 48 I HN 0.415 nan 8.210 nan 0.000 0.429 49 T N 5.760 120.321 114.554 0.013 0.000 2.829 49 T HA 0.617 4.967 4.350 -0.000 0.000 0.282 49 T C -0.665 173.948 174.700 -0.145 0.000 0.990 49 T CA -0.222 61.953 62.100 0.126 0.000 1.028 49 T CB 0.439 69.456 68.868 0.248 0.000 0.951 49 T HN 0.098 nan 8.240 nan 0.000 0.460 50 F N 2.147 122.163 119.950 0.110 0.000 2.469 50 F HA 0.533 5.059 4.527 -0.000 0.000 0.332 50 F C 0.660 176.554 175.800 0.157 0.000 1.103 50 F CA -0.781 57.285 58.000 0.110 0.000 0.979 50 F CB 1.685 40.739 39.000 0.090 0.000 1.137 50 F HN 0.358 nan 8.300 nan 0.000 0.463 51 Q N 1.500 121.474 119.800 0.289 0.000 2.345 51 Q HA 0.679 5.019 4.340 -0.000 0.000 0.275 51 Q C -0.918 175.213 176.000 0.218 0.000 1.063 51 Q CA -0.974 54.989 55.803 0.268 0.000 0.819 51 Q CB 3.070 31.920 28.738 0.187 0.000 1.356 51 Q HN 0.679 nan 8.270 nan 0.000 0.418 52 T N 0.354 115.047 114.554 0.232 0.000 2.749 52 T HA 0.583 4.933 4.350 -0.000 0.000 0.310 52 T C -1.895 172.905 174.700 0.167 0.000 1.496 52 T CA -0.639 61.550 62.100 0.147 0.000 1.006 52 T CB 1.367 70.282 68.868 0.079 0.000 1.457 52 T HN 0.555 nan 8.240 nan 0.000 0.497 53 R N 1.445 121.980 120.500 0.059 0.000 2.686 53 R HA 0.814 5.154 4.340 -0.000 0.000 0.283 53 R C -0.724 175.492 176.300 -0.140 0.000 0.978 53 R CA -1.052 55.054 56.100 0.011 0.000 0.897 53 R CB 2.467 32.747 30.300 -0.033 0.000 1.192 53 R HN 0.525 nan 8.270 nan 0.000 0.457 54 R N 0.956 121.325 120.500 -0.219 0.000 2.817 54 R HA 0.433 4.773 4.340 -0.000 0.000 0.268 54 R C -1.434 174.585 176.300 -0.467 0.000 1.027 54 R CA -0.954 54.917 56.100 -0.381 0.000 0.928 54 R CB 1.548 31.648 30.300 -0.335 0.000 1.228 54 R HN 0.390 nan 8.270 nan 0.000 0.469 55 Y N 0.664 120.820 120.300 -0.240 0.000 2.352 55 Y HA 0.519 5.069 4.550 -0.000 0.000 0.339 55 Y C -0.554 175.314 175.900 -0.052 0.000 0.992 55 Y CA -0.860 57.132 58.100 -0.180 0.000 1.100 55 Y CB 1.004 39.422 38.460 -0.070 0.000 1.192 55 Y HN 0.291 nan 8.280 nan 0.000 0.458 56 F N 1.208 121.174 119.950 0.027 0.000 2.546 56 F HA 0.614 5.141 4.527 -0.000 0.000 0.320 56 F C -0.280 175.253 175.800 -0.445 0.000 1.076 56 F CA -1.976 55.872 58.000 -0.254 0.000 0.928 56 F CB 2.110 40.943 39.000 -0.277 0.000 1.189 56 F HN 0.374 nan 8.300 nan 0.000 0.465 57 E N 1.587 121.478 120.200 -0.516 0.000 2.288 57 E HA 0.739 5.088 4.350 -0.000 0.000 0.268 57 E C -1.585 174.449 176.600 -0.944 0.000 0.885 57 E CA -0.479 55.627 56.400 -0.491 0.000 0.767 57 E CB 2.339 31.902 29.700 -0.229 0.000 1.220 57 E HN 0.245 nan 8.360 nan 0.000 0.427 58 F N 0.734 120.555 119.950 -0.216 0.000 2.613 58 F HA 0.449 4.976 4.527 -0.000 0.000 0.310 58 F C -0.431 175.303 175.800 -0.110 0.000 1.085 58 F CA -0.914 56.856 58.000 -0.382 0.000 0.945 58 F CB 1.826 40.589 39.000 -0.395 0.000 1.298 58 F HN 0.455 nan 8.300 nan 0.000 0.455 59 D N 0.166 120.718 120.400 0.254 0.000 2.801 59 D HA 0.550 5.190 4.640 -0.000 0.000 0.277 59 D C 0.090 176.556 176.300 0.276 0.000 1.125 59 D CA -0.699 53.438 54.000 0.228 0.000 1.102 59 D CB 0.655 41.578 40.800 0.205 0.000 1.400 59 D HN 0.519 nan 8.370 nan 0.000 0.601 60 A N -0.762 122.179 122.820 0.202 0.000 2.258 60 A HA 0.465 4.784 4.320 -0.000 0.000 0.206 60 A C 1.395 179.076 177.584 0.163 0.000 1.222 60 A CA 0.906 53.019 52.037 0.127 0.000 0.822 60 A CB -1.620 17.399 19.000 0.031 0.000 0.804 60 A HN 1.589 nan 8.150 nan 0.000 0.483 61 A N -0.164 122.790 122.820 0.225 0.000 2.826 61 A HA -0.205 4.115 4.320 -0.000 0.000 0.274 61 A C 0.391 177.999 177.584 0.039 0.000 1.443 61 A CA 1.012 53.073 52.037 0.041 0.000 0.833 61 A CB -2.644 16.325 19.000 -0.051 0.000 1.023 61 A HN 1.093 nan 8.150 nan 0.000 0.600 62 N N -0.158 118.617 118.700 0.125 0.000 2.518 62 N HA 0.624 5.364 4.740 -0.000 0.000 0.284 62 N C -0.873 174.676 175.510 0.065 0.000 1.230 62 N CA -0.264 52.865 53.050 0.131 0.000 0.941 62 N CB 1.376 40.032 38.487 0.282 0.000 1.219 62 N HN 0.220 nan 8.380 nan 0.000 0.560 63 D N -1.191 119.230 120.400 0.035 0.000 2.364 63 D HA 0.392 5.032 4.640 -0.000 0.000 0.251 63 D C 0.520 176.809 176.300 -0.018 0.000 1.282 63 D CA 0.507 54.509 54.000 0.002 0.000 0.927 63 D CB -0.000 40.794 40.800 -0.009 0.000 1.267 63 D HN 0.941 nan 8.370 nan 0.000 0.531 64 G N 3.394 112.169 108.800 -0.041 0.000 2.545 64 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.240 64 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.240 64 G C -0.116 174.695 174.900 -0.147 0.000 1.172 64 G CA -0.670 44.379 45.100 -0.084 0.000 0.949 64 G HN 0.499 nan 8.290 nan 0.000 0.574 65 N N 1.001 119.608 118.700 -0.156 0.000 2.479 65 N HA 0.460 5.200 4.740 -0.000 0.000 0.257 65 N C 0.332 175.773 175.510 -0.115 0.000 1.232 65 N CA -0.074 52.833 53.050 -0.238 0.000 0.920 65 N CB -0.139 38.245 38.487 -0.170 0.000 1.105 65 N HN 0.326 nan 8.380 nan 0.000 0.444 66 F N 1.060 120.944 119.950 -0.110 0.000 2.602 66 F HA 0.042 4.569 4.527 -0.000 0.000 0.367 66 F C 1.182 176.980 175.800 -0.003 0.000 1.126 66 F CA -0.229 57.731 58.000 -0.067 0.000 1.321 66 F CB -0.072 38.823 39.000 -0.175 0.000 1.094 66 F HN 0.515 nan 8.300 nan 0.000 0.594 67 D N -0.849 119.726 120.400 0.291 0.000 2.664 67 D HA 0.538 5.178 4.640 -0.000 0.000 0.292 67 D C -0.155 176.247 176.300 0.171 0.000 1.214 67 D CA -0.842 53.280 54.000 0.203 0.000 0.932 67 D CB 1.139 42.002 40.800 0.104 0.000 1.420 67 D HN 0.535 nan 8.370 nan 0.000 0.471 68 G N -0.831 108.027 108.800 0.098 0.000 4.222 68 G HA2 0.180 4.140 3.960 -0.000 0.000 0.301 68 G HA3 0.180 4.140 3.960 -0.000 0.000 0.301 68 G C 0.294 175.192 174.900 -0.004 0.000 1.171 68 G CA -0.517 44.600 45.100 0.029 0.000 0.937 68 G HN 0.298 nan 8.290 nan 0.000 0.557 69 K N -0.216 120.182 120.400 -0.003 0.000 2.211 69 K HA 0.105 4.424 4.320 -0.000 0.000 0.201 69 K C 0.195 176.756 176.600 -0.065 0.000 1.052 69 K CA 0.542 56.811 56.287 -0.030 0.000 0.973 69 K CB 0.229 32.717 32.500 -0.020 0.000 0.766 69 K HN 0.289 nan 8.250 nan 0.000 0.466 70 N N -0.195 118.462 118.700 -0.072 0.000 2.380 70 N HA 0.536 5.276 4.740 -0.000 0.000 0.290 70 N C -1.468 173.971 175.510 -0.118 0.000 1.236 70 N CA -0.645 52.340 53.050 -0.108 0.000 0.780 70 N CB 2.125 40.532 38.487 -0.133 0.000 1.438 70 N HN -0.148 nan 8.380 nan 0.000 0.491 71 L N 0.753 121.908 121.223 -0.112 0.000 2.465 71 L HA 0.461 4.801 4.340 -0.000 0.000 0.257 71 L C -1.302 175.589 176.870 0.034 0.000 0.988 71 L CA -0.875 53.952 54.840 -0.023 0.000 0.827 71 L CB 1.590 43.646 42.059 -0.006 0.000 1.397 71 L HN 0.497 nan 8.230 nan 0.000 0.410 72 Y N 0.677 121.055 120.300 0.130 0.000 2.346 72 Y HA 0.285 4.834 4.550 -0.000 0.000 0.330 72 Y C 0.419 176.406 175.900 0.144 0.000 1.178 72 Y CA 0.161 58.343 58.100 0.137 0.000 1.331 72 Y CB 1.246 39.838 38.460 0.221 0.000 1.253 72 Y HN 0.445 nan 8.280 nan 0.000 0.529 73 C N 5.674 125.139 119.300 0.276 0.000 2.417 73 C HA 0.727 5.187 4.460 -0.000 0.000 0.324 73 C C -1.074 173.946 174.990 0.050 0.000 1.240 73 C CA -0.927 58.121 59.018 0.050 0.000 1.632 73 C CB 0.038 27.861 27.740 0.138 0.000 2.241 73 C HN 0.768 nan 8.230 nan 0.000 0.499 74 L N 8.642 129.754 121.223 -0.185 0.000 2.366 74 L HA 0.573 4.913 4.340 -0.000 0.000 0.266 74 L C -2.204 174.516 176.870 -0.250 0.000 1.010 74 L CA -1.955 52.809 54.840 -0.126 0.000 0.879 74 L CB 1.448 43.482 42.059 -0.042 0.000 1.228 74 L HN 0.587 nan 8.230 nan 0.000 0.439 75 P HA 0.125 nan 4.420 nan 0.000 0.252 75 P C 0.827 177.987 177.300 -0.235 0.000 1.727 75 P CA -0.127 62.614 63.100 -0.598 0.000 1.134 75 P CB 0.333 30.829 31.700 -2.006 0.000 1.876 76 L N 1.852 123.200 121.223 0.209 0.000 2.353 76 L HA -0.170 4.170 4.340 -0.000 0.000 0.220 76 L C 2.291 179.312 176.870 0.251 0.000 1.133 76 L CA 1.433 56.460 54.840 0.311 0.000 0.798 76 L CB -1.151 41.177 42.059 0.448 0.000 0.922 76 L HN 0.498 nan 8.230 nan 0.000 0.445 77 H N -4.122 114.885 119.070 -0.104 0.000 2.551 77 H HA -0.039 4.517 4.556 -0.000 0.000 0.266 77 H C 0.070 175.500 175.328 0.170 0.000 0.977 77 H CA -0.576 55.338 56.048 -0.224 0.000 1.163 77 H CB -0.214 29.249 29.762 -0.499 0.000 1.381 77 H HN 0.124 nan 8.280 nan 0.000 0.581 78 W N 2.084 123.191 121.300 -0.322 0.000 2.481 78 W HA 0.236 4.896 4.660 -0.000 0.000 0.320 78 W C 0.756 177.260 176.519 -0.025 0.000 1.209 78 W CA -1.098 56.112 57.345 -0.226 0.000 1.400 78 W CB 0.084 29.339 29.460 -0.343 0.000 1.361 78 W HN 0.298 nan 8.180 nan 0.000 0.456 79 M N 2.079 121.767 119.600 0.147 0.000 2.202 79 M HA -0.293 4.187 4.480 -0.000 0.000 0.262 79 M C 1.380 177.694 176.300 0.025 0.000 1.063 79 M CA 1.643 56.972 55.300 0.048 0.000 1.097 79 M CB -0.356 32.123 32.600 -0.203 0.000 1.382 79 M HN 0.364 nan 8.290 nan 0.000 0.413 80 N N 0.866 119.567 118.700 0.001 0.000 2.205 80 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 80 N C 1.467 177.000 175.510 0.037 0.000 1.015 80 N CA 1.173 54.241 53.050 0.029 0.000 0.862 80 N CB -0.500 37.937 38.487 -0.083 0.000 0.986 80 N HN 0.375 nan 8.380 nan 0.000 0.429 81 L N -0.992 120.198 121.223 -0.054 0.000 2.362 81 L HA -0.102 4.238 4.340 -0.000 0.000 0.219 81 L C 1.046 177.623 176.870 -0.489 0.000 1.134 81 L CA 0.965 55.622 54.840 -0.306 0.000 0.807 81 L CB -0.260 41.515 42.059 -0.474 0.000 0.927 81 L HN 0.279 nan 8.230 nan 0.000 0.447 82 Y N -2.206 117.993 120.300 -0.169 0.000 2.522 82 Y HA 0.060 4.610 4.550 -0.000 0.000 0.277 82 Y C 1.880 177.580 175.900 -0.333 0.000 1.104 82 Y CA -0.177 57.795 58.100 -0.212 0.000 1.260 82 Y CB 0.084 38.400 38.460 -0.239 0.000 1.151 82 Y HN -0.072 nan 8.280 nan 0.000 0.539 83 L N -1.066 119.955 121.223 -0.337 0.000 2.492 83 L HA 0.031 4.371 4.340 -0.000 0.000 0.223 83 L C -0.538 176.095 176.870 -0.396 0.000 1.132 83 L CA 0.552 55.023 54.840 -0.615 0.000 0.850 83 L CB -0.836 40.577 42.059 -1.078 0.000 0.966 83 L HN 0.104 nan 8.230 nan 0.000 0.454 84 Y N -1.633 118.587 120.300 -0.133 0.000 2.587 84 Y HA 0.688 5.237 4.550 -0.000 0.000 0.337 84 Y C 0.861 176.741 175.900 -0.033 0.000 1.065 84 Y CA -0.494 57.586 58.100 -0.034 0.000 1.126 84 Y CB 1.680 40.112 38.460 -0.047 0.000 1.279 84 Y HN -0.149 nan 8.280 nan 0.000 0.489 85 G N 0.241 109.149 108.800 0.181 0.000 3.021 85 G HA2 0.637 4.597 3.960 -0.000 0.000 0.290 85 G HA3 0.637 4.597 3.960 -0.000 0.000 0.290 85 G C -2.030 172.924 174.900 0.090 0.000 1.291 85 G CA -0.991 44.160 45.100 0.085 0.000 0.834 85 G HN 0.460 nan 8.290 nan 0.000 0.564 86 L N 0.762 122.017 121.223 0.053 0.000 2.329 86 L HA 0.483 4.823 4.340 -0.000 0.000 0.279 86 L C 0.253 177.152 176.870 0.049 0.000 1.014 86 L CA -0.814 54.056 54.840 0.050 0.000 0.814 86 L CB 2.052 44.130 42.059 0.032 0.000 1.257 86 L HN 0.415 nan 8.230 nan 0.000 0.424 87 K N 1.054 121.485 120.400 0.052 0.000 2.379 87 K HA 0.056 4.376 4.320 -0.000 0.000 0.284 87 K C 1.190 177.811 176.600 0.035 0.000 1.044 87 K CA -0.021 56.293 56.287 0.045 0.000 0.974 87 K CB 1.125 33.653 32.500 0.047 0.000 0.962 87 K HN 0.771 nan 8.250 nan 0.000 0.474 88 S N 1.787 117.505 115.700 0.030 0.000 2.399 88 S HA -0.191 4.279 4.470 -0.000 0.000 0.231 88 S C 1.756 176.371 174.600 0.025 0.000 1.022 88 S CA 1.638 59.853 58.200 0.026 0.000 0.983 88 S CB -0.280 62.934 63.200 0.023 0.000 0.803 88 S HN 0.720 nan 8.310 nan 0.000 0.480 89 S N 2.631 118.346 115.700 0.024 0.000 2.371 89 S HA -0.073 4.397 4.470 -0.000 0.000 0.224 89 S C 1.172 175.785 174.600 0.021 0.000 1.029 89 S CA 0.917 59.130 58.200 0.022 0.000 0.978 89 S CB -0.516 62.697 63.200 0.020 0.000 0.833 89 S HN 0.803 nan 8.310 nan 0.000 0.466 90 D N -1.049 119.365 120.400 0.024 0.000 2.556 90 D HA 0.289 4.929 4.640 -0.000 0.000 0.237 90 D C 0.141 176.455 176.300 0.024 0.000 1.296 90 D CA 0.220 54.233 54.000 0.022 0.000 0.807 90 D CB -0.274 40.538 40.800 0.020 0.000 1.084 90 D HN 0.150 nan 8.370 nan 0.000 0.510 91 S N -0.606 115.111 115.700 0.028 0.000 3.521 91 S HA -0.199 4.271 4.470 -0.000 0.000 0.328 91 S C 0.465 175.083 174.600 0.031 0.000 1.165 91 S CA 0.813 59.031 58.200 0.030 0.000 0.941 91 S CB -2.301 60.916 63.200 0.028 0.000 0.951 91 S HN 0.812 nan 8.310 nan 0.000 0.539 92 S N 0.455 116.175 115.700 0.033 0.000 2.672 92 S HA 0.807 5.277 4.470 -0.000 0.000 0.276 92 S C 0.308 174.937 174.600 0.047 0.000 1.207 92 S CA -0.288 57.932 58.200 0.033 0.000 1.002 92 S CB 1.696 64.914 63.200 0.031 0.000 0.998 92 S HN 1.048 nan 8.310 nan 0.000 0.542 93 A N 1.027 123.871 122.820 0.039 0.000 2.440 93 A HA 0.572 4.892 4.320 -0.000 0.000 0.251 93 A C 0.396 178.061 177.584 0.135 0.000 1.089 93 A CA -0.186 51.886 52.037 0.058 0.000 0.779 93 A CB -0.172 18.797 19.000 -0.052 0.000 1.022 93 A HN 0.978 nan 8.150 nan 0.000 0.492 94 T N 1.318 116.021 114.554 0.249 0.000 2.923 94 T HA 0.447 4.797 4.350 -0.000 0.000 0.311 94 T C -0.647 174.256 174.700 0.338 0.000 1.183 94 T CA -0.598 61.666 62.100 0.272 0.000 1.020 94 T CB 0.838 69.790 68.868 0.140 0.000 1.165 94 T HN 0.795 nan 8.240 nan 0.000 0.482 95 E N 1.929 122.251 120.200 0.203 0.000 2.383 95 E HA 0.403 4.753 4.350 -0.000 0.000 0.264 95 E C 0.226 176.837 176.600 0.018 0.000 1.050 95 E CA -0.746 55.602 56.400 -0.086 0.000 0.896 95 E CB 0.311 29.940 29.700 -0.118 0.000 0.982 95 E HN 0.661 nan 8.360 nan 0.000 0.424 96 T N 0.538 115.117 114.554 0.041 0.000 2.898 96 T HA -0.029 4.321 4.350 -0.000 0.000 0.301 96 T C 1.097 175.859 174.700 0.104 0.000 1.049 96 T CA -0.703 61.465 62.100 0.113 0.000 1.095 96 T CB 1.268 70.269 68.868 0.222 0.000 0.976 96 T HN 0.425 nan 8.240 nan 0.000 0.539 97 Q N 1.100 120.942 119.800 0.070 0.000 2.112 97 Q HA -0.135 4.204 4.340 -0.000 0.000 0.206 97 Q C 2.485 178.510 176.000 0.041 0.000 0.987 97 Q CA 1.781 57.604 55.803 0.033 0.000 0.858 97 Q CB -0.293 28.455 28.738 0.017 0.000 0.905 97 Q HN 0.734 nan 8.270 nan 0.000 0.420 98 R N -0.723 119.818 120.500 0.069 0.000 2.073 98 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 98 R C 2.272 178.707 176.300 0.225 0.000 1.134 98 R CA 1.484 57.607 56.100 0.038 0.000 0.952 98 R CB -0.571 29.579 30.300 -0.251 0.000 0.850 98 R HN 0.264 nan 8.270 nan 0.000 0.433 99 Y N 2.239 122.703 120.300 0.272 0.000 2.181 99 Y HA -0.237 4.313 4.550 -0.000 0.000 0.288 99 Y C 2.267 178.176 175.900 0.015 0.000 1.146 99 Y CA 1.435 59.622 58.100 0.146 0.000 1.164 99 Y CB -0.363 38.044 38.460 -0.089 0.000 0.982 99 Y HN -0.110 nan 8.280 nan 0.000 0.515 100 K N -0.506 119.776 120.400 -0.198 0.000 2.074 100 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 100 K C 1.830 178.317 176.600 -0.190 0.000 1.048 100 K CA 2.001 58.114 56.287 -0.289 0.000 0.926 100 K CB -0.165 32.253 32.500 -0.136 0.000 0.713 100 K HN 0.284 nan 8.250 nan 0.000 0.444 101 M N 0.513 120.063 119.600 -0.082 0.000 2.476 101 M HA -0.058 4.422 4.480 -0.000 0.000 0.262 101 M C 1.822 178.106 176.300 -0.026 0.000 1.079 101 M CA 0.869 56.141 55.300 -0.046 0.000 1.104 101 M CB 0.133 32.721 32.600 -0.020 0.000 1.409 101 M HN 0.194 nan 8.290 nan 0.000 0.467 102 V N -4.199 115.709 119.914 -0.010 0.000 3.477 102 V HA 0.172 4.292 4.120 -0.000 0.000 0.297 102 V C 1.877 177.991 176.094 0.034 0.000 1.433 102 V CA -0.034 62.294 62.300 0.047 0.000 1.052 102 V CB -0.344 31.553 31.823 0.123 0.000 0.895 102 V HN 0.252 nan 8.190 nan 0.000 0.438 103 K N 1.384 121.711 120.400 -0.122 0.000 2.034 103 K HA -0.252 4.067 4.320 -0.000 0.000 0.214 103 K C 2.326 178.910 176.600 -0.027 0.000 1.051 103 K CA 2.266 58.431 56.287 -0.202 0.000 0.931 103 K CB -0.352 31.806 32.500 -0.570 0.000 0.715 103 K HN 0.505 nan 8.250 nan 0.000 0.446 104 S N 0.281 115.963 115.700 -0.031 0.000 2.356 104 S HA -0.155 4.315 4.470 -0.000 0.000 0.223 104 S C 1.950 176.596 174.600 0.077 0.000 1.032 104 S CA 1.513 59.722 58.200 0.015 0.000 1.005 104 S CB -0.191 63.014 63.200 0.007 0.000 0.867 104 S HN 0.413 nan 8.310 nan 0.000 0.449 105 M N 0.221 119.893 119.600 0.121 0.000 2.117 105 M HA -0.092 4.387 4.480 -0.000 0.000 0.262 105 M C 2.118 178.566 176.300 0.247 0.000 1.065 105 M CA 1.527 56.962 55.300 0.225 0.000 1.114 105 M CB -0.223 32.481 32.600 0.174 0.000 1.361 105 M HN 0.410 nan 8.290 nan 0.000 0.408 106 M N -0.201 119.543 119.600 0.239 0.000 2.065 106 M HA -0.300 4.180 4.480 -0.000 0.000 0.259 106 M C 2.229 178.760 176.300 0.385 0.000 1.071 106 M CA 2.010 57.540 55.300 0.384 0.000 1.109 106 M CB -0.687 32.103 32.600 0.317 0.000 1.313 106 M HN 0.213 nan 8.290 nan 0.000 0.408 107 K N -0.337 120.209 120.400 0.244 0.000 2.059 107 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 107 K C 1.644 178.261 176.600 0.029 0.000 1.050 107 K CA 2.174 58.560 56.287 0.165 0.000 0.927 107 K CB -0.103 32.449 32.500 0.087 0.000 0.714 107 K HN 0.320 nan 8.250 nan 0.000 0.447 108 T N -0.735 113.762 114.554 -0.095 0.000 2.939 108 T HA -0.016 4.334 4.350 -0.000 0.000 0.254 108 T C 1.102 175.451 174.700 -0.585 0.000 1.041 108 T CA 0.937 62.796 62.100 -0.402 0.000 1.142 108 T CB -0.126 68.349 68.868 -0.655 0.000 0.874 108 T HN 0.261 nan 8.240 nan 0.000 0.452 109 Y N 1.037 121.331 120.300 -0.009 0.000 2.458 109 Y HA 0.482 5.032 4.550 -0.000 0.000 0.254 109 Y C 1.430 177.264 175.900 -0.110 0.000 1.120 109 Y CA -0.147 57.908 58.100 -0.074 0.000 1.282 109 Y CB 0.310 38.716 38.460 -0.090 0.000 1.109 109 Y HN 0.338 nan 8.280 nan 0.000 0.526 110 G N -0.072 108.780 108.800 0.087 0.000 2.629 110 G HA2 0.009 3.969 3.960 -0.000 0.000 0.686 110 G HA3 0.009 3.969 3.960 -0.000 0.000 0.686 110 G C -0.971 174.095 174.900 0.276 0.000 1.232 110 G CA -0.717 44.412 45.100 0.048 0.000 0.803 110 G HN 0.293 nan 8.290 nan 0.000 0.638 111 W N -0.539 121.027 121.300 0.444 0.000 3.025 111 W HA 0.813 5.473 4.660 -0.000 0.000 0.343 111 W C -1.065 175.735 176.519 0.469 0.000 1.246 111 W CA -1.194 56.443 57.345 0.487 0.000 1.178 111 W CB 1.129 30.753 29.460 0.273 0.000 1.463 111 W HN 0.748 nan 8.180 nan 0.000 0.578 112 K N 0.879 121.673 120.400 0.657 0.000 2.508 112 K HA 0.583 4.903 4.320 -0.000 0.000 0.260 112 K C -1.525 175.202 176.600 0.212 0.000 0.949 112 K CA -1.035 55.395 56.287 0.238 0.000 0.834 112 K CB 3.190 35.517 32.500 -0.289 0.000 1.365 112 K HN 0.237 nan 8.250 nan 0.000 0.437 113 V N 3.270 123.225 119.914 0.068 0.000 2.378 113 V HA 0.181 4.301 4.120 -0.000 0.000 0.288 113 V C 0.483 176.520 176.094 -0.095 0.000 1.016 113 V CA -0.569 61.738 62.300 0.011 0.000 0.840 113 V CB 1.069 32.882 31.823 -0.016 0.000 0.994 113 V HN 0.798 nan 8.190 nan 0.000 0.431 114 H N 3.077 122.230 119.070 0.138 0.000 2.287 114 H HA 0.257 4.813 4.556 -0.000 0.000 0.309 114 H C 0.752 176.149 175.328 0.114 0.000 1.059 114 H CA 0.812 56.949 56.048 0.149 0.000 1.357 114 H CB 0.696 30.581 29.762 0.204 0.000 1.409 114 H HN 0.434 nan 8.280 nan 0.000 0.515 115 K N -0.179 120.374 120.400 0.254 0.000 2.508 115 K HA 0.600 4.919 4.320 -0.000 0.000 0.260 115 K C -1.799 174.708 176.600 -0.154 0.000 0.949 115 K CA -0.578 55.736 56.287 0.046 0.000 0.834 115 K CB 2.759 35.400 32.500 0.235 0.000 1.365 115 K HN 0.244 nan 8.250 nan 0.000 0.437 116 A N 1.129 123.673 122.820 -0.460 0.000 2.612 116 A HA 0.874 5.194 4.320 -0.000 0.000 0.293 116 A C -1.010 176.037 177.584 -0.895 0.000 1.075 116 A CA -0.174 51.264 52.037 -0.999 0.000 0.680 116 A CB 1.715 20.131 19.000 -0.973 0.000 1.279 116 A HN 0.932 nan 8.150 nan 0.000 0.411 117 G N -1.389 106.780 108.800 -1.052 0.000 2.320 117 G HA2 0.651 4.611 3.960 -0.000 0.000 0.296 117 G HA3 0.651 4.611 3.960 -0.000 0.000 0.296 117 G C -1.789 173.072 174.900 -0.066 0.000 1.306 117 G CA 0.274 45.204 45.100 -0.282 0.000 0.836 117 G HN 1.647 nan 8.290 nan 0.000 0.517 118 V N -1.135 118.805 119.914 0.043 0.000 3.114 118 V HA 0.813 4.933 4.120 -0.000 0.000 0.308 118 V C -0.677 175.429 176.094 0.020 0.000 1.168 118 V CA -0.799 61.408 62.300 -0.155 0.000 1.015 118 V CB 2.069 33.602 31.823 -0.483 0.000 1.050 118 V HN 0.924 nan 8.190 nan 0.000 0.433 119 V N 3.097 123.003 119.914 -0.012 0.000 2.524 119 V HA 0.496 4.615 4.120 -0.000 0.000 0.297 119 V C -0.441 175.716 176.094 0.105 0.000 1.035 119 V CA -0.329 62.009 62.300 0.063 0.000 0.867 119 V CB 1.692 33.571 31.823 0.093 0.000 1.004 119 V HN 0.831 nan 8.190 nan 0.000 0.426 120 M N 6.264 125.937 119.600 0.122 0.000 2.300 120 M HA 0.654 5.133 4.480 -0.000 0.000 0.348 120 M C -0.323 176.075 176.300 0.163 0.000 1.151 120 M CA -0.344 55.023 55.300 0.110 0.000 1.046 120 M CB 1.389 34.093 32.600 0.173 0.000 1.647 120 M HN 0.948 nan 8.290 nan 0.000 0.451 121 H N -0.866 118.239 119.070 0.058 0.000 2.905 121 H HA 0.382 4.938 4.556 -0.000 0.000 0.280 121 H C -0.525 174.840 175.328 0.062 0.000 1.445 121 H CA -0.976 55.102 56.048 0.050 0.000 1.165 121 H CB 0.832 30.611 29.762 0.029 0.000 1.857 121 H HN 0.636 nan 8.280 nan 0.000 0.567 122 S N -0.163 115.651 115.700 0.190 0.000 3.614 122 S HA -0.229 4.241 4.470 -0.000 0.000 0.360 122 S C 0.400 175.029 174.600 0.048 0.000 1.023 122 S CA 0.809 59.079 58.200 0.116 0.000 1.114 122 S CB -1.665 61.609 63.200 0.124 0.000 0.907 122 S HN 0.670 nan 8.310 nan 0.000 0.470 123 M N 1.435 121.073 119.600 0.063 0.000 2.249 123 M HA 0.212 4.692 4.480 -0.000 0.000 0.340 123 M C -0.458 175.870 176.300 0.047 0.000 1.166 123 M CA 0.665 56.002 55.300 0.061 0.000 1.115 123 M CB 0.395 33.042 32.600 0.080 0.000 1.606 123 M HN 0.126 nan 8.290 nan 0.000 0.448 124 V N 7.653 127.587 119.914 0.034 0.000 2.357 124 V HA 0.384 4.504 4.120 -0.000 0.000 0.281 124 V C -2.307 173.798 176.094 0.018 0.000 1.015 124 V CA -1.533 60.778 62.300 0.018 0.000 0.827 124 V CB 1.231 33.048 31.823 -0.010 0.000 1.018 124 V HN 0.778 nan 8.190 nan 0.000 0.432 125 P HA 0.350 nan 4.420 nan 0.000 0.271 125 P C -0.765 176.528 177.300 -0.010 0.000 1.216 125 P CA 0.150 63.259 63.100 0.015 0.000 0.776 125 P CB 0.693 32.407 31.700 0.023 0.000 0.881 126 L N 3.057 124.269 121.223 -0.020 0.000 2.333 126 L HA 0.721 5.061 4.340 -0.000 0.000 0.263 126 L C 0.125 176.956 176.870 -0.064 0.000 1.014 126 L CA -0.919 53.896 54.840 -0.042 0.000 0.820 126 L CB 1.808 43.849 42.059 -0.030 0.000 1.352 126 L HN 0.376 nan 8.230 nan 0.000 0.421 127 M N 0.419 119.957 119.600 -0.103 0.000 2.569 127 M HA 0.527 5.006 4.480 -0.000 0.000 0.279 127 M C -1.268 174.939 176.300 -0.155 0.000 1.253 127 M CA -0.805 54.416 55.300 -0.132 0.000 0.867 127 M CB 2.760 35.237 32.600 -0.205 0.000 1.727 127 M HN 0.434 nan 8.290 nan 0.000 0.467 128 K N 0.531 120.841 120.400 -0.150 0.000 3.309 128 K HA 0.260 4.580 4.320 -0.000 0.000 0.187 128 K C -0.879 175.603 176.600 -0.196 0.000 1.085 128 K CA -0.036 56.147 56.287 -0.173 0.000 0.867 128 K CB 0.552 32.998 32.500 -0.091 0.000 0.846 128 K HN 0.778 nan 8.250 nan 0.000 0.522 129 D N 0.394 120.647 120.400 -0.245 0.000 2.417 129 D HA 0.091 4.730 4.640 -0.000 0.000 0.207 129 D C 0.408 176.559 176.300 -0.248 0.000 1.075 129 D CA 0.113 53.992 54.000 -0.201 0.000 0.851 129 D CB 0.755 41.465 40.800 -0.149 0.000 0.976 129 D HN 0.315 nan 8.370 nan 0.000 0.505 130 L N 1.697 122.666 121.223 -0.424 0.000 2.371 130 L HA 0.303 4.643 4.340 -0.000 0.000 0.272 130 L C 0.395 176.910 176.870 -0.592 0.000 1.124 130 L CA -0.033 54.512 54.840 -0.491 0.000 0.816 130 L CB 0.815 42.475 42.059 -0.665 0.000 1.129 130 L HN -0.172 nan 8.230 nan 0.000 0.448 131 K N 1.562 121.848 120.400 -0.191 0.000 2.536 131 K HA 0.702 5.021 4.320 -0.000 0.000 0.269 131 K C -1.214 175.528 176.600 0.237 0.000 0.965 131 K CA -1.022 55.309 56.287 0.073 0.000 0.860 131 K CB 1.992 34.506 32.500 0.023 0.000 1.423 131 K HN 0.279 nan 8.250 nan 0.000 0.438 132 V N -1.286 118.799 119.914 0.285 0.000 2.713 132 V HA 0.425 4.545 4.120 -0.000 0.000 0.307 132 V C 0.079 176.232 176.094 0.097 0.000 1.052 132 V CA -0.940 61.466 62.300 0.176 0.000 0.967 132 V CB 1.491 33.386 31.823 0.121 0.000 1.019 132 V HN 0.823 nan 8.190 nan 0.000 0.459 133 S N 2.380 118.120 115.700 0.067 0.000 2.575 133 S HA 0.368 4.838 4.470 -0.000 0.000 0.295 133 S C 1.315 175.936 174.600 0.035 0.000 1.267 133 S CA 0.643 58.870 58.200 0.043 0.000 1.074 133 S CB 0.057 63.277 63.200 0.033 0.000 0.829 133 S HN 2.370 nan 8.310 nan 0.000 0.497 134 G N 2.449 111.266 108.800 0.029 0.000 2.305 134 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.287 134 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.287 134 G C 0.260 175.176 174.900 0.028 0.000 1.036 134 G CA 0.090 45.203 45.100 0.023 0.000 0.887 134 G HN 1.151 nan 8.290 nan 0.000 0.505 135 G N -1.706 107.119 108.800 0.042 0.000 2.725 135 G HA2 0.943 4.902 3.960 -0.000 0.000 0.288 135 G HA3 0.943 4.902 3.960 -0.000 0.000 0.288 135 G C -0.027 174.913 174.900 0.067 0.000 1.399 135 G CA 0.593 45.725 45.100 0.054 0.000 0.859 135 G HN 1.117 nan 8.290 nan 0.000 0.479 136 T N -1.827 112.775 114.554 0.079 0.000 2.849 136 T HA 0.638 4.988 4.350 -0.000 0.000 0.276 136 T C 0.566 175.341 174.700 0.126 0.000 0.971 136 T CA -0.441 61.704 62.100 0.074 0.000 0.949 136 T CB 1.225 70.126 68.868 0.055 0.000 1.093 136 T HN 0.428 nan 8.240 nan 0.000 0.545 137 S N 0.925 116.660 115.700 0.058 0.000 2.580 137 S HA 0.549 5.018 4.470 -0.000 0.000 0.274 137 S C -0.424 174.226 174.600 0.083 0.000 1.329 137 S CA -0.742 57.450 58.200 -0.012 0.000 1.036 137 S CB -0.437 62.713 63.200 -0.085 0.000 0.919 137 S HN 0.631 nan 8.310 nan 0.000 0.515 138 F N -0.524 119.413 119.950 -0.022 0.000 2.577 138 F HA 0.738 5.264 4.527 -0.000 0.000 0.318 138 F C -0.219 175.561 175.800 -0.034 0.000 1.065 138 F CA -1.512 56.474 58.000 -0.023 0.000 0.929 138 F CB 0.780 39.770 39.000 -0.017 0.000 1.237 138 F HN 0.349 nan 8.300 nan 0.000 0.468 139 E N 1.311 121.585 120.200 0.123 0.000 2.360 139 E HA 0.517 4.867 4.350 -0.000 0.000 0.269 139 E C -0.466 176.174 176.600 0.067 0.000 1.022 139 E CA 0.191 56.607 56.400 0.027 0.000 0.887 139 E CB 0.884 30.602 29.700 0.031 0.000 0.990 139 E HN 0.894 nan 8.360 nan 0.000 0.426 140 T N 0.616 115.152 114.554 -0.030 0.000 2.762 140 T HA 0.415 4.765 4.350 -0.000 0.000 0.301 140 T C -0.182 174.481 174.700 -0.061 0.000 1.299 140 T CA -0.972 61.121 62.100 -0.011 0.000 1.005 140 T CB 0.160 69.012 68.868 -0.027 0.000 1.377 140 T HN 0.324 nan 8.240 nan 0.000 0.504 141 L N 0.928 122.129 121.223 -0.037 0.000 2.474 141 L HA 0.441 4.781 4.340 -0.000 0.000 0.259 141 L C 1.283 178.089 176.870 -0.107 0.000 1.232 141 L CA -0.526 54.289 54.840 -0.042 0.000 0.821 141 L CB 0.521 42.580 42.059 0.000 0.000 1.108 141 L HN 0.868 nan 8.230 nan 0.000 0.495 142 T N -1.109 113.395 114.554 -0.083 0.000 2.899 142 T HA 0.236 4.586 4.350 -0.000 0.000 0.284 142 T C 0.987 175.670 174.700 -0.028 0.000 1.004 142 T CA -0.373 61.647 62.100 -0.134 0.000 1.043 142 T CB 0.459 69.291 68.868 -0.059 0.000 1.013 142 T HN 0.281 nan 8.240 nan 0.000 0.518 143 F N 1.948 121.902 119.950 0.008 0.000 2.146 143 F HA 0.111 4.638 4.527 -0.000 0.000 0.298 143 F C 1.981 177.791 175.800 0.016 0.000 1.096 143 F CA 0.931 58.937 58.000 0.011 0.000 1.275 143 F CB -0.833 38.172 39.000 0.008 0.000 1.008 143 F HN 0.673 nan 8.300 nan 0.000 0.480 144 T N -4.296 110.389 114.554 0.220 0.000 2.693 144 T HA 0.336 4.686 4.350 -0.000 0.000 0.278 144 T C -0.131 174.625 174.700 0.094 0.000 0.994 144 T CA -0.723 61.457 62.100 0.133 0.000 1.033 144 T CB 1.763 70.702 68.868 0.119 0.000 1.342 144 T HN -0.156 nan 8.240 nan 0.000 0.538 145 D N 0.786 121.234 120.400 0.079 0.000 2.424 145 D HA 0.148 4.788 4.640 -0.000 0.000 0.220 145 D C 1.816 178.168 176.300 0.086 0.000 1.150 145 D CA 0.298 54.341 54.000 0.072 0.000 0.831 145 D CB 0.107 40.943 40.800 0.060 0.000 0.981 145 D HN 0.777 nan 8.370 nan 0.000 0.500 146 T N -1.893 112.719 114.554 0.095 0.000 2.867 146 T HA 0.009 4.359 4.350 -0.000 0.000 0.268 146 T C -1.497 173.307 174.700 0.173 0.000 1.057 146 T CA -0.050 62.124 62.100 0.124 0.000 1.136 146 T CB -1.328 67.606 68.868 0.111 0.000 0.874 146 T HN 0.036 nan 8.240 nan 0.000 0.466 147 P HA 0.311 nan 4.420 nan 0.000 0.269 147 P C -0.872 176.498 177.300 0.116 0.000 1.209 147 P CA -0.262 62.861 63.100 0.037 0.000 0.776 147 P CB 0.115 31.812 31.700 -0.005 0.000 0.876 148 Y N 0.245 120.539 120.300 -0.009 0.000 2.625 148 Y HA 0.699 5.249 4.550 -0.000 0.000 0.338 148 Y C -1.638 174.234 175.900 -0.046 0.000 1.123 148 Y CA -1.843 56.242 58.100 -0.025 0.000 1.046 148 Y CB 0.586 39.024 38.460 -0.036 0.000 1.299 148 Y HN 0.171 nan 8.280 nan 0.000 0.464 149 L N 2.065 123.362 121.223 0.123 0.000 2.325 149 L HA 0.527 4.867 4.340 -0.000 0.000 0.279 149 L C -0.706 176.168 176.870 0.006 0.000 1.054 149 L CA -0.280 54.549 54.840 -0.019 0.000 0.804 149 L CB 1.462 43.471 42.059 -0.084 0.000 1.200 149 L HN 0.806 nan 8.230 nan 0.000 0.436 150 E N 5.346 125.473 120.200 -0.122 0.000 2.166 150 E HA 0.489 4.839 4.350 -0.000 0.000 0.275 150 E C -1.133 175.181 176.600 -0.476 0.000 0.941 150 E CA -0.384 55.841 56.400 -0.292 0.000 0.784 150 E CB 2.050 31.579 29.700 -0.285 0.000 1.115 150 E HN 0.481 nan 8.360 nan 0.000 0.399 151 I N 3.409 123.620 120.570 -0.598 0.000 2.436 151 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 151 I C -0.902 174.916 176.117 -0.499 0.000 1.010 151 I CA -0.646 60.410 61.300 -0.407 0.000 1.098 151 I CB 0.780 38.706 38.000 -0.124 0.000 1.266 151 I HN 0.380 nan 8.210 nan 0.000 0.434 152 F N 4.366 124.330 119.950 0.023 0.000 2.579 152 F HA 0.647 5.174 4.527 -0.000 0.000 0.324 152 F C -0.111 175.832 175.800 0.238 0.000 1.058 152 F CA -0.836 57.223 58.000 0.099 0.000 0.944 152 F CB 1.833 40.617 39.000 -0.359 0.000 1.245 152 F HN 0.164 nan 8.300 nan 0.000 0.477 153 K N 0.381 121.160 120.400 0.632 0.000 2.501 153 K HA 0.212 4.532 4.320 -0.000 0.000 0.252 153 K C -1.818 175.124 176.600 0.571 0.000 0.934 153 K CA -0.918 55.610 56.287 0.403 0.000 0.797 153 K CB 2.284 34.753 32.500 -0.051 0.000 1.270 153 K HN 0.487 nan 8.250 nan 0.000 0.431 154 D N 2.110 122.819 120.400 0.515 0.000 2.558 154 D HA 0.005 4.645 4.640 -0.000 0.000 0.221 154 D C 0.868 177.324 176.300 0.261 0.000 1.143 154 D CA -0.033 54.180 54.000 0.356 0.000 1.010 154 D CB 0.466 41.457 40.800 0.319 0.000 1.068 154 D HN 0.574 nan 8.370 nan 0.000 0.511 155 T N -1.572 113.100 114.554 0.197 0.000 3.043 155 T HA -0.118 4.232 4.350 -0.000 0.000 0.263 155 T C 1.641 176.370 174.700 0.048 0.000 1.094 155 T CA 0.977 63.159 62.100 0.136 0.000 1.127 155 T CB -0.302 68.650 68.868 0.141 0.000 0.905 155 T HN 0.284 nan 8.240 nan 0.000 0.490 156 T N -1.393 113.143 114.554 -0.029 0.000 3.129 156 T HA 0.441 4.790 4.350 -0.000 0.000 0.251 156 T C 1.570 176.110 174.700 -0.267 0.000 1.117 156 T CA 0.210 62.237 62.100 -0.122 0.000 1.034 156 T CB -0.570 68.225 68.868 -0.121 0.000 0.968 156 T HN 0.951 nan 8.240 nan 0.000 0.526 157 G N 1.240 109.785 108.800 -0.424 0.000 2.248 157 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.263 157 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.263 157 G C 0.455 175.007 174.900 -0.580 0.000 1.082 157 G CA 0.299 44.854 45.100 -0.908 0.000 0.863 157 G HN 0.540 nan 8.290 nan 0.000 0.495 158 L N -0.634 120.286 121.223 -0.505 0.000 2.044 158 L HA 0.200 4.540 4.340 -0.000 0.000 0.205 158 L C 1.509 177.983 176.870 -0.659 0.000 1.075 158 L CA 0.898 55.329 54.840 -0.681 0.000 0.747 158 L CB -0.232 41.179 42.059 -1.079 0.000 0.903 158 L HN 0.437 nan 8.230 nan 0.000 0.435 159 H N -1.508 117.536 119.070 -0.043 0.000 2.731 159 H HA 0.316 4.871 4.556 -0.000 0.000 0.368 159 H C -0.198 175.232 175.328 0.169 0.000 1.168 159 H CA -0.521 55.544 56.048 0.028 0.000 1.181 159 H CB 1.594 31.341 29.762 -0.024 0.000 1.743 159 H HN -0.010 nan 8.280 nan 0.000 0.547 160 N N -0.254 118.593 118.700 0.245 0.000 2.606 160 N HA -0.019 4.721 4.740 -0.000 0.000 0.208 160 N C -0.080 175.526 175.510 0.161 0.000 1.046 160 N CA 0.030 53.207 53.050 0.213 0.000 0.891 160 N CB 1.364 39.952 38.487 0.169 0.000 1.344 160 N HN 0.435 nan 8.380 nan 0.000 0.437 161 Q N 1.004 120.855 119.800 0.086 0.000 2.305 161 Q HA 0.504 4.844 4.340 -0.000 0.000 0.271 161 Q C -1.924 174.026 176.000 -0.082 0.000 1.046 161 Q CA -0.423 55.344 55.803 -0.061 0.000 0.798 161 Q CB 1.670 30.362 28.738 -0.076 0.000 1.286 161 Q HN 0.085 nan 8.270 nan 0.000 0.435 162 L N 0.912 122.060 121.223 -0.124 0.000 2.327 162 L HA 0.676 5.016 4.340 -0.000 0.000 0.258 162 L C -0.540 176.295 176.870 -0.058 0.000 1.024 162 L CA -0.945 53.840 54.840 -0.091 0.000 0.825 162 L CB 2.583 44.586 42.059 -0.094 0.000 1.386 162 L HN 0.536 nan 8.230 nan 0.000 0.417 163 S N -0.655 115.030 115.700 -0.025 0.000 2.568 163 S HA 0.540 5.010 4.470 -0.000 0.000 0.302 163 S C -0.346 174.284 174.600 0.051 0.000 1.082 163 S CA -0.694 57.519 58.200 0.021 0.000 1.009 163 S CB 1.945 65.150 63.200 0.008 0.000 1.069 163 S HN 0.699 nan 8.310 nan 0.000 0.500 164 T N -0.015 114.599 114.554 0.100 0.000 2.898 164 T HA 0.250 4.600 4.350 -0.000 0.000 0.301 164 T C 1.118 175.825 174.700 0.011 0.000 1.049 164 T CA -0.518 61.633 62.100 0.084 0.000 1.095 164 T CB 0.531 69.472 68.868 0.121 0.000 0.976 164 T HN 0.644 nan 8.240 nan 0.000 0.539 165 K N 0.766 121.145 120.400 -0.034 0.000 2.063 165 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 165 K C 0.448 177.025 176.600 -0.040 0.000 1.048 165 K CA 1.222 57.478 56.287 -0.051 0.000 0.928 165 K CB 0.093 32.543 32.500 -0.084 0.000 0.713 165 K HN 0.747 nan 8.250 nan 0.000 0.442 166 E N 0.311 120.482 120.200 -0.047 0.000 2.151 166 E HA 0.052 4.402 4.350 -0.000 0.000 0.275 166 E C -0.066 176.530 176.600 -0.008 0.000 0.936 166 E CA -0.255 56.124 56.400 -0.036 0.000 0.777 166 E CB 1.749 31.414 29.700 -0.058 0.000 1.108 166 E HN 0.230 nan 8.360 nan 0.000 0.401 167 T N -1.421 113.138 114.554 0.008 0.000 3.188 167 T HA -0.012 4.338 4.350 -0.000 0.000 0.250 167 T C 0.354 175.077 174.700 0.037 0.000 1.077 167 T CA -0.261 61.859 62.100 0.033 0.000 0.967 167 T CB -0.199 68.687 68.868 0.030 0.000 1.006 167 T HN 0.391 nan 8.240 nan 0.000 0.552 168 D N 0.418 120.830 120.400 0.020 0.000 2.593 168 D HA 0.172 4.812 4.640 -0.000 0.000 0.241 168 D C 0.309 176.619 176.300 0.017 0.000 1.257 168 D CA -0.613 53.399 54.000 0.020 0.000 0.828 168 D CB -0.292 40.511 40.800 0.005 0.000 1.049 168 D HN 0.298 nan 8.370 nan 0.000 0.490 169 V N 1.750 121.679 119.914 0.025 0.000 2.740 169 V HA 0.326 4.446 4.120 -0.000 0.000 0.303 169 V C 0.433 176.577 176.094 0.084 0.000 1.054 169 V CA 0.463 62.761 62.300 -0.004 0.000 1.106 169 V CB 0.912 32.683 31.823 -0.086 0.000 0.957 169 V HN 0.518 nan 8.190 nan 0.000 0.486 170 T N 4.055 118.644 114.554 0.058 0.000 2.948 170 T HA 0.379 4.729 4.350 -0.000 0.000 0.285 170 T C 0.784 175.609 174.700 0.208 0.000 1.019 170 T CA -0.150 62.012 62.100 0.103 0.000 1.013 170 T CB 1.391 70.282 68.868 0.039 0.000 1.117 170 T HN 0.624 nan 8.240 nan 0.000 0.533 171 L N 1.498 122.812 121.223 0.151 0.000 2.083 171 L HA 0.129 4.469 4.340 -0.000 0.000 0.209 171 L C 2.720 179.673 176.870 0.138 0.000 1.083 171 L CA 2.441 57.376 54.840 0.157 0.000 0.752 171 L CB -1.544 40.464 42.059 -0.085 0.000 0.899 171 L HN 0.926 nan 8.230 nan 0.000 0.433 172 A N -0.482 122.374 122.820 0.060 0.000 1.908 172 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 172 A C 2.286 179.904 177.584 0.057 0.000 1.181 172 A CA 1.876 53.941 52.037 0.046 0.000 0.627 172 A CB -0.536 18.478 19.000 0.024 0.000 0.818 172 A HN 0.439 nan 8.150 nan 0.000 0.445 173 K N -1.068 119.350 120.400 0.029 0.000 2.032 173 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 173 K C 1.805 178.381 176.600 -0.039 0.000 1.048 173 K CA 1.603 57.857 56.287 -0.056 0.000 0.927 173 K CB -0.555 31.845 32.500 -0.168 0.000 0.712 173 K HN 0.771 nan 8.250 nan 0.000 0.441 174 W N 1.332 122.643 121.300 0.019 0.000 2.342 174 W HA -0.090 4.570 4.660 -0.000 0.000 0.297 174 W C 2.111 178.614 176.519 -0.027 0.000 1.213 174 W CA 0.521 57.868 57.345 0.004 0.000 1.251 174 W CB -0.344 29.177 29.460 0.102 0.000 1.136 174 W HN 0.004 nan 8.180 nan 0.000 0.526 175 I N -0.244 120.455 120.570 0.215 0.000 2.315 175 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 175 I C 2.265 178.464 176.117 0.136 0.000 1.117 175 I CA 1.319 62.681 61.300 0.103 0.000 1.404 175 I CB -0.607 37.423 38.000 0.050 0.000 1.071 175 I HN 0.064 nan 8.210 nan 0.000 0.419 176 Q N 0.257 120.120 119.800 0.105 0.000 2.119 176 Q HA -0.091 4.249 4.340 -0.000 0.000 0.201 176 Q C 0.363 176.452 176.000 0.149 0.000 0.972 176 Q CA 1.072 56.940 55.803 0.108 0.000 0.847 176 Q CB 0.157 28.920 28.738 0.041 0.000 0.903 176 Q HN 0.438 nan 8.270 nan 0.000 0.433 177 N N -2.095 116.601 118.700 -0.006 0.000 3.265 177 N HA 0.194 4.934 4.740 -0.000 0.000 0.235 177 N C -3.022 172.262 175.510 -0.377 0.000 1.343 177 N CA -1.362 51.499 53.050 -0.314 0.000 0.904 177 N CB 1.640 39.984 38.487 -0.239 0.000 1.492 177 N HN -0.353 nan 8.380 nan 0.000 0.504 178 P HA 0.131 nan 4.420 nan 0.000 0.271 178 P C -1.042 176.217 177.300 -0.068 0.000 1.216 178 P CA -0.006 63.014 63.100 -0.135 0.000 0.776 178 P CB 0.570 32.251 31.700 -0.032 0.000 0.881 179 Q N 1.665 121.264 119.800 -0.335 0.000 2.215 179 Q HA 0.400 4.740 4.340 -0.000 0.000 0.256 179 Q C -0.024 175.847 176.000 -0.215 0.000 0.972 179 Q CA -0.885 54.614 55.803 -0.507 0.000 0.889 179 Q CB 0.983 28.927 28.738 -1.323 0.000 1.281 179 Q HN 0.425 nan 8.270 nan 0.000 0.456 180 L N 1.003 122.065 121.223 -0.269 0.000 2.416 180 L HA 0.268 4.608 4.340 -0.000 0.000 0.272 180 L C -0.248 176.563 176.870 -0.100 0.000 1.161 180 L CA -0.353 54.325 54.840 -0.270 0.000 0.845 180 L CB 0.567 42.411 42.059 -0.357 0.000 1.119 180 L HN 0.182 nan 8.230 nan 0.000 0.464 181 V N 1.848 121.750 119.914 -0.020 0.000 2.588 181 V HA 0.248 4.368 4.120 -0.000 0.000 0.304 181 V C 0.038 176.106 176.094 -0.043 0.000 1.042 181 V CA -0.641 61.685 62.300 0.044 0.000 0.877 181 V CB 2.197 34.142 31.823 0.203 0.000 0.996 181 V HN 0.721 nan 8.190 nan 0.000 0.425 182 T N 3.959 118.477 114.554 -0.059 0.000 2.727 182 T HA 0.198 4.548 4.350 -0.000 0.000 0.295 182 T C 1.058 175.662 174.700 -0.160 0.000 0.915 182 T CA -0.007 62.036 62.100 -0.094 0.000 1.066 182 T CB 1.012 69.838 68.868 -0.071 0.000 0.891 182 T HN 0.709 nan 8.240 nan 0.000 0.516 183 V N 0.712 120.509 119.914 -0.196 0.000 3.125 183 V HA 0.331 4.451 4.120 -0.000 0.000 0.249 183 V C 0.483 176.429 176.094 -0.246 0.000 1.113 183 V CA 0.626 62.726 62.300 -0.334 0.000 1.106 183 V CB 0.026 31.704 31.823 -0.242 0.000 0.768 183 V HN 0.573 nan 8.190 nan 0.000 0.468 184 Q N 0.956 120.690 119.800 -0.111 0.000 2.961 184 Q HA 0.325 4.665 4.340 -0.000 0.000 0.223 184 Q C 0.884 176.862 176.000 -0.037 0.000 0.859 184 Q CA 0.667 56.442 55.803 -0.047 0.000 0.771 184 Q CB 1.629 30.361 28.738 -0.009 0.000 1.389 184 Q HN 0.674 nan 8.270 nan 0.000 0.460 185 S N -0.514 115.163 115.700 -0.039 0.000 2.420 185 S HA -0.155 4.315 4.470 -0.000 0.000 0.237 185 S C 1.373 175.964 174.600 -0.015 0.000 1.023 185 S CA 1.926 60.109 58.200 -0.028 0.000 0.991 185 S CB -0.167 63.018 63.200 -0.026 0.000 0.792 185 S HN 0.554 nan 8.310 nan 0.000 0.488 186 T N -1.604 112.943 114.554 -0.011 0.000 3.105 186 T HA 0.585 4.935 4.350 -0.000 0.000 0.253 186 T C 0.561 175.263 174.700 0.003 0.000 1.047 186 T CA 0.089 62.186 62.100 -0.004 0.000 0.944 186 T CB 0.025 68.890 68.868 -0.004 0.000 1.016 186 T HN 0.484 nan 8.240 nan 0.000 0.544 187 A N 1.111 123.933 122.820 0.004 0.000 2.906 187 A HA 0.762 5.082 4.320 -0.000 0.000 0.289 187 A C 1.775 179.380 177.584 0.035 0.000 1.675 187 A CA 0.054 52.100 52.037 0.015 0.000 1.372 187 A CB -0.856 18.149 19.000 0.009 0.000 1.091 187 A HN 0.593 nan 8.150 nan 0.000 0.579 188 A N 2.429 125.272 122.820 0.038 0.000 1.930 188 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 188 A C 1.351 178.993 177.584 0.097 0.000 1.175 188 A CA 1.036 53.105 52.037 0.053 0.000 0.627 188 A CB -0.419 18.603 19.000 0.036 0.000 0.815 188 A HN 0.736 nan 8.150 nan 0.000 0.443 189 N N 0.381 119.139 118.700 0.097 0.000 2.427 189 N HA 0.041 4.781 4.740 -0.000 0.000 0.269 189 N C 0.477 176.100 175.510 0.188 0.000 1.235 189 N CA -0.151 52.990 53.050 0.152 0.000 0.934 189 N CB 0.195 38.733 38.487 0.085 0.000 1.121 189 N HN 0.445 nan 8.380 nan 0.000 0.480 190 Y N 2.313 122.638 120.300 0.042 0.000 2.574 190 Y HA 0.093 4.643 4.550 -0.000 0.000 0.294 190 Y C 0.932 176.830 175.900 -0.004 0.000 1.142 190 Y CA 0.925 59.043 58.100 0.030 0.000 1.314 190 Y CB -0.391 38.117 38.460 0.080 0.000 0.991 190 Y HN 0.600 nan 8.280 nan 0.000 0.555 191 E N 0.154 120.121 120.200 -0.388 0.000 2.489 191 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 191 E C 1.039 177.530 176.600 -0.182 0.000 1.057 191 E CA 0.449 56.595 56.400 -0.423 0.000 0.866 191 E CB -0.071 29.421 29.700 -0.347 0.000 0.916 191 E HN 0.525 nan 8.360 nan 0.000 0.500 192 D N 1.024 121.363 120.400 -0.102 0.000 2.116 192 D HA -0.148 4.492 4.640 -0.000 0.000 0.193 192 D C -0.915 175.345 176.300 -0.067 0.000 0.998 192 D CA 1.329 55.291 54.000 -0.063 0.000 0.836 192 D CB -0.509 40.273 40.800 -0.029 0.000 0.951 192 D HN 0.119 nan 8.370 nan 0.000 0.449 193 P HA -0.105 nan 4.420 nan 0.000 0.215 193 P C 1.712 178.905 177.300 -0.178 0.000 1.157 193 P CA 1.332 64.300 63.100 -0.220 0.000 0.868 193 P CB -0.358 30.981 31.700 -0.601 0.000 0.788 194 I N -2.503 118.022 120.570 -0.075 0.000 2.830 194 I HA -0.119 4.051 4.170 -0.000 0.000 0.263 194 I C 2.194 178.343 176.117 0.054 0.000 1.230 194 I CA 1.302 62.664 61.300 0.103 0.000 1.480 194 I CB -0.824 37.232 38.000 0.093 0.000 1.095 194 I HN -0.039 nan 8.210 nan 0.000 0.455 195 Q N 0.382 120.178 119.800 -0.007 0.000 2.302 195 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 195 Q C 1.905 177.888 176.000 -0.028 0.000 0.936 195 Q CA 0.643 56.435 55.803 -0.018 0.000 0.886 195 Q CB 0.244 28.957 28.738 -0.041 0.000 0.986 195 Q HN 0.570 nan 8.270 nan 0.000 0.487 196 Q N -0.527 119.250 119.800 -0.037 0.000 2.387 196 Q HA 0.109 4.449 4.340 -0.000 0.000 0.208 196 Q C -0.098 175.801 176.000 -0.169 0.000 0.935 196 Q CA 0.272 55.993 55.803 -0.136 0.000 0.891 196 Q CB 0.131 28.725 28.738 -0.240 0.000 1.007 196 Q HN 0.211 nan 8.270 nan 0.000 0.548 197 F N 1.253 121.147 119.950 -0.094 0.000 2.578 197 F HA 0.082 4.609 4.527 -0.000 0.000 0.381 197 F C 1.725 177.586 175.800 0.101 0.000 1.069 197 F CA 0.410 58.416 58.000 0.010 0.000 1.231 197 F CB 0.785 39.804 39.000 0.033 0.000 1.086 197 F HN 0.113 nan 8.300 nan 0.000 0.564 198 G N 4.196 113.119 108.800 0.206 0.000 2.422 198 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 198 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 198 G C 0.091 175.149 174.900 0.264 0.000 1.146 198 G CA 0.202 45.410 45.100 0.179 0.000 0.769 198 G HN 0.472 nan 8.290 nan 0.000 0.547 199 F N 0.437 120.511 119.950 0.208 0.000 2.443 199 F HA 0.758 5.285 4.527 -0.000 0.000 0.335 199 F C -0.300 175.614 175.800 0.190 0.000 1.104 199 F CA -1.418 56.678 58.000 0.160 0.000 1.013 199 F CB 1.637 40.710 39.000 0.122 0.000 1.136 199 F HN -0.009 nan 8.300 nan 0.000 0.470 200 M N 6.766 125.927 119.600 -0.732 0.000 2.365 200 M HA 0.359 4.839 4.480 -0.000 0.000 0.288 200 M C -2.173 173.660 176.300 -0.778 0.000 1.152 200 M CA -0.155 54.788 55.300 -0.595 0.000 0.948 200 M CB 2.255 34.735 32.600 -0.200 0.000 1.729 200 M HN 0.845 nan 8.290 nan 0.000 0.487 201 E N 3.272 123.118 120.200 -0.590 0.000 2.430 201 E HA 0.537 4.886 4.350 -0.000 0.000 0.279 201 E C -1.964 174.480 176.600 -0.259 0.000 1.003 201 E CA -0.931 55.243 56.400 -0.375 0.000 0.801 201 E CB 2.169 31.718 29.700 -0.252 0.000 1.313 201 E HN 0.754 nan 8.360 nan 0.000 0.459 202 Q N 1.007 120.689 119.800 -0.197 0.000 2.257 202 Q HA 0.543 4.883 4.340 -0.000 0.000 0.262 202 Q C -0.872 175.087 176.000 -0.069 0.000 0.997 202 Q CA -0.889 54.828 55.803 -0.144 0.000 0.873 202 Q CB 2.597 31.138 28.738 -0.329 0.000 1.312 202 Q HN 0.568 nan 8.270 nan 0.000 0.450 203 M N 2.221 121.824 119.600 0.006 0.000 2.263 203 M HA 0.510 4.990 4.480 -0.000 0.000 0.295 203 M C -1.632 174.711 176.300 0.071 0.000 1.028 203 M CA -0.366 54.953 55.300 0.031 0.000 0.921 203 M CB 1.610 34.237 32.600 0.045 0.000 1.601 203 M HN 0.742 nan 8.290 nan 0.000 0.440 204 R N 1.133 121.665 120.500 0.054 0.000 2.885 204 R HA 0.681 5.021 4.340 -0.000 0.000 0.260 204 R C -0.769 175.567 176.300 0.061 0.000 1.107 204 R CA -0.893 55.251 56.100 0.074 0.000 0.978 204 R CB 0.345 30.683 30.300 0.063 0.000 1.227 204 R HN 0.671 nan 8.270 nan 0.000 0.473 205 T N -1.438 113.154 114.554 0.062 0.000 2.923 205 T HA 0.241 4.591 4.350 -0.000 0.000 0.304 205 T C 1.266 175.995 174.700 0.048 0.000 1.044 205 T CA 0.563 62.697 62.100 0.057 0.000 1.141 205 T CB 0.454 69.353 68.868 0.052 0.000 1.023 205 T HN 1.118 nan 8.240 nan 0.000 0.533 206 G N 2.418 111.252 108.800 0.056 0.000 2.253 206 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.251 206 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.251 206 G C -0.102 174.824 174.900 0.044 0.000 0.998 206 G CA 0.091 45.219 45.100 0.046 0.000 0.621 206 G HN 0.860 nan 8.290 nan 0.000 0.524 207 D N 0.555 120.983 120.400 0.048 0.000 2.344 207 D HA 0.604 5.244 4.640 -0.000 0.000 0.244 207 D C 0.876 177.216 176.300 0.066 0.000 1.134 207 D CA 0.145 54.169 54.000 0.040 0.000 0.930 207 D CB 0.513 41.332 40.800 0.032 0.000 1.175 207 D HN 0.396 nan 8.370 nan 0.000 0.437 208 R N 1.113 121.638 120.500 0.041 0.000 2.532 208 R HA 0.341 4.681 4.340 -0.000 0.000 0.297 208 R C -0.598 175.701 176.300 -0.001 0.000 0.984 208 R CA -0.894 55.236 56.100 0.049 0.000 0.884 208 R CB 1.768 32.072 30.300 0.006 0.000 1.182 208 R HN 0.044 nan 8.270 nan 0.000 0.442 209 K N 2.076 122.477 120.400 0.001 0.000 2.425 209 K HA 0.470 4.790 4.320 -0.000 0.000 0.259 209 K C -0.985 175.443 176.600 -0.288 0.000 0.978 209 K CA -0.511 55.700 56.287 -0.126 0.000 0.883 209 K CB 2.225 34.764 32.500 0.064 0.000 1.110 209 K HN 0.686 nan 8.250 nan 0.000 0.436 210 A N 3.643 126.176 122.820 -0.478 0.000 2.318 210 A HA 0.750 5.070 4.320 -0.000 0.000 0.324 210 A C -1.383 175.798 177.584 -0.672 0.000 1.170 210 A CA -0.558 51.253 52.037 -0.376 0.000 0.810 210 A CB 0.503 19.421 19.000 -0.136 0.000 1.198 210 A HN 0.568 nan 8.150 nan 0.000 0.484 211 Y N 0.660 121.016 120.300 0.094 0.000 2.406 211 Y HA 0.614 5.164 4.550 -0.000 0.000 0.340 211 Y C 0.665 176.662 175.900 0.163 0.000 0.975 211 Y CA -0.371 57.793 58.100 0.107 0.000 1.056 211 Y CB 2.572 41.071 38.460 0.064 0.000 1.210 211 Y HN 0.829 nan 8.280 nan 0.000 0.448 212 T N 0.773 115.526 114.554 0.332 0.000 2.887 212 T HA 0.845 5.195 4.350 -0.000 0.000 0.292 212 T C -1.309 173.570 174.700 0.298 0.000 1.087 212 T CA -0.814 61.429 62.100 0.238 0.000 1.009 212 T CB 2.244 71.226 68.868 0.190 0.000 1.203 212 T HN 0.690 nan 8.240 nan 0.000 0.518 213 I N 0.526 121.104 120.570 0.012 0.000 2.656 213 I HA 0.545 4.715 4.170 -0.000 0.000 0.292 213 I C -1.800 174.183 176.117 -0.223 0.000 1.144 213 I CA -0.958 60.275 61.300 -0.112 0.000 1.038 213 I CB 1.879 39.533 38.000 -0.576 0.000 1.244 213 I HN 0.873 nan 8.210 nan 0.000 0.420 214 H N 5.011 124.071 119.070 -0.016 0.000 2.511 214 H HA 0.577 5.132 4.556 -0.000 0.000 0.328 214 H C 0.318 175.642 175.328 -0.007 0.000 1.044 214 H CA -0.182 55.888 56.048 0.036 0.000 1.212 214 H CB 1.834 31.656 29.762 0.101 0.000 1.428 214 H HN 0.710 nan 8.280 nan 0.000 0.483 215 G N 1.803 110.642 108.800 0.065 0.000 2.507 215 G HA2 0.055 4.014 3.960 -0.000 0.000 0.271 215 G HA3 0.055 4.014 3.960 -0.000 0.000 0.271 215 G C -0.335 174.602 174.900 0.061 0.000 1.189 215 G CA -0.569 44.543 45.100 0.020 0.000 0.859 215 G HN 0.677 nan 8.290 nan 0.000 0.542 216 D N -0.276 120.171 120.400 0.077 0.000 2.390 216 D HA 0.092 4.732 4.640 -0.000 0.000 0.249 216 D C 1.188 177.460 176.300 -0.047 0.000 1.144 216 D CA 0.317 54.373 54.000 0.094 0.000 0.880 216 D CB 1.004 41.961 40.800 0.262 0.000 1.182 216 D HN 0.339 nan 8.370 nan 0.000 0.451 217 T N 0.594 115.108 114.554 -0.066 0.000 3.129 217 T HA 0.069 4.419 4.350 -0.000 0.000 0.267 217 T C 1.556 176.096 174.700 -0.266 0.000 1.018 217 T CA -0.487 61.498 62.100 -0.192 0.000 0.903 217 T CB 0.049 68.836 68.868 -0.134 0.000 1.067 217 T HN 0.527 nan 8.240 nan 0.000 0.549 218 R N 1.318 121.692 120.500 -0.209 0.000 2.148 218 R HA 0.095 4.435 4.340 -0.000 0.000 0.227 218 R C 0.076 176.140 176.300 -0.393 0.000 1.103 218 R CA 0.603 56.562 56.100 -0.235 0.000 0.983 218 R CB -0.231 29.994 30.300 -0.126 0.000 0.874 218 R HN 0.267 nan 8.270 nan 0.000 0.451 219 N N -0.517 117.849 118.700 -0.557 0.000 2.453 219 N HA 0.222 4.962 4.740 -0.000 0.000 0.290 219 N C -1.511 173.499 175.510 -0.834 0.000 1.250 219 N CA -0.545 52.043 53.050 -0.770 0.000 0.815 219 N CB 0.777 38.470 38.487 -1.323 0.000 1.381 219 N HN 0.067 nan 8.380 nan 0.000 0.510 220 W N 0.169 121.121 121.300 -0.580 0.000 2.551 220 W HA 0.464 5.124 4.660 -0.000 0.000 0.330 220 W C -0.599 175.405 176.519 -0.858 0.000 1.063 220 W CA -0.510 56.571 57.345 -0.440 0.000 1.222 220 W CB 0.879 30.274 29.460 -0.107 0.000 1.349 220 W HN 0.338 nan 8.180 nan 0.000 0.536 221 Y N 1.120 121.126 120.300 -0.489 0.000 2.468 221 Y HA 0.716 5.265 4.550 -0.000 0.000 0.342 221 Y C 0.765 176.114 175.900 -0.919 0.000 1.021 221 Y CA -0.948 56.649 58.100 -0.839 0.000 1.079 221 Y CB 1.796 39.401 38.460 -1.423 0.000 1.226 221 Y HN 0.462 nan 8.280 nan 0.000 0.460 222 G N -0.201 108.422 108.800 -0.295 0.000 2.667 222 G HA2 0.618 4.578 3.960 -0.000 0.000 0.310 222 G HA3 0.618 4.578 3.960 -0.000 0.000 0.310 222 G C -0.258 174.783 174.900 0.235 0.000 1.259 222 G CA -0.522 44.550 45.100 -0.047 0.000 1.019 222 G HN 1.137 nan 8.290 nan 0.000 0.496 223 G N -1.145 107.813 108.800 0.264 0.000 2.699 223 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.686 223 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.686 223 G C -0.305 174.808 174.900 0.355 0.000 1.301 223 G CA -0.169 45.087 45.100 0.260 0.000 0.816 223 G HN 0.774 nan 8.290 nan 0.000 0.595 224 E N -0.950 119.385 120.200 0.224 0.000 2.322 224 E HA 0.580 4.930 4.350 -0.000 0.000 0.257 224 E C -0.283 176.410 176.600 0.155 0.000 1.155 224 E CA -0.729 55.806 56.400 0.225 0.000 0.936 224 E CB 1.067 30.891 29.700 0.206 0.000 1.130 224 E HN 0.308 nan 8.360 nan 0.000 0.465 225 I N 2.804 123.439 120.570 0.109 0.000 2.388 225 I HA 0.167 4.337 4.170 -0.000 0.000 0.281 225 I C -2.063 174.139 176.117 0.142 0.000 1.046 225 I CA -2.263 59.018 61.300 -0.033 0.000 1.187 225 I CB 0.664 38.462 38.000 -0.335 0.000 1.351 225 I HN 0.254 nan 8.210 nan 0.000 0.472 226 P HA 0.017 nan 4.420 nan 0.000 0.272 226 P C 0.575 177.861 177.300 -0.024 0.000 1.254 226 P CA -0.084 63.069 63.100 0.089 0.000 0.795 226 P CB 0.984 32.692 31.700 0.013 0.000 1.022 227 T N -2.054 112.452 114.554 -0.079 0.000 3.060 227 T HA 0.013 4.363 4.350 -0.000 0.000 0.249 227 T C 1.490 176.079 174.700 -0.185 0.000 1.079 227 T CA 1.340 63.277 62.100 -0.271 0.000 1.013 227 T CB -0.736 68.021 68.868 -0.185 0.000 0.975 227 T HN 0.628 nan 8.240 nan 0.000 0.518 228 T N -1.842 112.640 114.554 -0.120 0.000 3.009 228 T HA 0.393 4.743 4.350 -0.000 0.000 0.258 228 T C 1.012 175.631 174.700 -0.135 0.000 1.063 228 T CA 0.411 62.452 62.100 -0.098 0.000 1.139 228 T CB 0.150 68.981 68.868 -0.062 0.000 0.890 228 T HN 0.332 nan 8.240 nan 0.000 0.471 229 G N 2.392 111.080 108.800 -0.186 0.000 2.701 229 G HA2 0.613 4.573 3.960 -0.000 0.000 0.300 229 G HA3 0.613 4.573 3.960 -0.000 0.000 0.300 229 G C -3.340 171.322 174.900 -0.395 0.000 1.410 229 G CA -1.750 43.190 45.100 -0.266 0.000 1.014 229 G HN 0.020 nan 8.290 nan 0.000 0.509 230 P HA 0.192 nan 4.420 nan 0.000 0.267 230 P C -0.253 176.684 177.300 -0.605 0.000 1.205 230 P CA 0.232 62.811 63.100 -0.868 0.000 0.765 230 P CB 1.143 31.647 31.700 -1.993 0.000 0.828 231 T N 4.637 118.972 114.554 -0.364 0.000 2.758 231 T HA 0.403 4.752 4.350 -0.000 0.000 0.285 231 T C -0.000 174.722 174.700 0.037 0.000 0.981 231 T CA -0.163 61.805 62.100 -0.220 0.000 0.965 231 T CB -0.017 68.782 68.868 -0.116 0.000 0.927 231 T HN 0.107 nan 8.240 nan 0.000 0.448 232 F N 2.367 122.264 119.950 -0.088 0.000 2.399 232 F HA 0.405 4.932 4.527 -0.000 0.000 0.342 232 F C 1.026 176.832 175.800 0.010 0.000 1.106 232 F CA -2.243 55.760 58.000 0.005 0.000 1.196 232 F CB -0.108 38.957 39.000 0.108 0.000 1.163 232 F HN 0.398 nan 8.300 nan 0.000 0.547 233 I N 4.952 125.628 120.570 0.176 0.000 2.598 233 I HA 0.035 4.204 4.170 -0.000 0.000 0.284 233 I C -1.912 174.235 176.117 0.049 0.000 1.140 233 I CA -1.472 59.847 61.300 0.033 0.000 1.420 233 I CB 0.244 38.184 38.000 -0.100 0.000 1.387 233 I HN 0.301 nan 8.210 nan 0.000 0.553 234 P HA -0.056 nan 4.420 nan 0.000 0.253 234 P C -0.879 176.570 177.300 0.247 0.000 1.159 234 P CA 0.757 63.825 63.100 -0.053 0.000 0.779 234 P CB 0.244 31.571 31.700 -0.622 0.000 0.745 235 K N 2.578 123.270 120.400 0.487 0.000 2.527 235 K HA 0.413 4.733 4.320 -0.000 0.000 0.260 235 K C -1.685 175.157 176.600 0.403 0.000 0.937 235 K CA -0.379 56.159 56.287 0.419 0.000 0.826 235 K CB 2.481 35.092 32.500 0.185 0.000 1.359 235 K HN 0.466 nan 8.250 nan 0.000 0.434 236 W N 1.733 123.063 121.300 0.049 0.000 2.715 236 W HA 0.612 5.272 4.660 -0.000 0.000 0.331 236 W C -1.045 175.426 176.519 -0.079 0.000 1.031 236 W CA -0.300 56.908 57.345 -0.229 0.000 1.237 236 W CB 1.817 30.933 29.460 -0.575 0.000 1.378 236 W HN 0.687 nan 8.180 nan 0.000 0.454 237 G N 2.372 111.004 108.800 -0.281 0.000 2.378 237 G HA2 0.444 4.404 3.960 -0.000 0.000 0.302 237 G HA3 0.444 4.404 3.960 -0.000 0.000 0.302 237 G C 0.003 174.831 174.900 -0.119 0.000 1.669 237 G CA 0.165 45.224 45.100 -0.068 0.000 0.920 237 G HN 1.437 nan 8.290 nan 0.000 0.697 238 G N 1.301 110.089 108.800 -0.019 0.000 2.622 238 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.307 238 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.307 238 G C 1.477 176.318 174.900 -0.098 0.000 1.226 238 G CA 1.729 46.827 45.100 -0.003 0.000 0.997 238 G HN 2.002 nan 8.290 nan 0.000 0.551 239 Q N -0.089 119.675 119.800 -0.059 0.000 2.378 239 Q HA 0.223 4.563 4.340 -0.000 0.000 0.205 239 Q C 1.196 177.089 176.000 -0.179 0.000 0.954 239 Q CA 0.590 56.343 55.803 -0.084 0.000 0.901 239 Q CB 0.107 28.858 28.738 0.021 0.000 0.981 239 Q HN 0.515 nan 8.270 nan 0.000 0.483 240 I N 3.395 123.851 120.570 -0.190 0.000 2.471 240 I HA 0.174 4.344 4.170 -0.000 0.000 0.286 240 I C -0.001 175.783 176.117 -0.554 0.000 1.079 240 I CA 0.280 61.452 61.300 -0.214 0.000 1.398 240 I CB 0.316 38.279 38.000 -0.061 0.000 1.403 240 I HN 0.296 nan 8.210 nan 0.000 0.530 241 K N 5.803 125.888 120.400 -0.526 0.000 2.562 241 K HA 0.485 4.805 4.320 -0.000 0.000 0.267 241 K C -1.493 174.945 176.600 -0.270 0.000 0.938 241 K CA -0.992 54.726 56.287 -0.947 0.000 0.840 241 K CB 1.408 33.097 32.500 -1.351 0.000 1.390 241 K HN 0.427 nan 8.250 nan 0.000 0.428 242 W N 1.062 122.454 121.300 0.153 0.000 2.367 242 W HA 0.625 5.285 4.660 -0.000 0.000 0.369 242 W C -0.941 175.753 176.519 0.292 0.000 1.276 242 W CA -0.574 56.929 57.345 0.263 0.000 1.415 242 W CB 0.193 29.917 29.460 0.439 0.000 1.306 242 W HN 0.367 nan 8.180 nan 0.000 0.669 243 D N 0.573 121.325 120.400 0.586 0.000 2.299 243 D HA 0.178 4.818 4.640 -0.000 0.000 0.243 243 D C -0.201 176.292 176.300 0.322 0.000 0.982 243 D CA -0.745 53.469 54.000 0.358 0.000 0.924 243 D CB 1.740 42.636 40.800 0.161 0.000 1.238 243 D HN 0.425 nan 8.370 nan 0.000 0.484 244 K N 0.047 120.526 120.400 0.132 0.000 2.276 244 K HA 0.338 4.658 4.320 -0.000 0.000 0.259 244 K C -2.579 173.885 176.600 -0.226 0.000 1.001 244 K CA -1.014 55.206 56.287 -0.112 0.000 0.927 244 K CB -0.214 32.255 32.500 -0.052 0.000 0.969 244 K HN -0.026 nan 8.250 nan 0.000 0.490 245 P HA 0.048 nan 4.420 nan 0.000 0.272 245 P C 0.104 177.311 177.300 -0.154 0.000 1.240 245 P CA -0.341 62.593 63.100 -0.277 0.000 0.791 245 P CB 0.877 32.399 31.700 -0.297 0.000 0.978 246 S N 0.516 116.140 115.700 -0.125 0.000 2.353 246 S HA -0.112 4.358 4.470 -0.000 0.000 0.222 246 S C 1.184 175.739 174.600 -0.075 0.000 1.035 246 S CA 1.407 59.555 58.200 -0.087 0.000 1.025 246 S CB -0.627 62.522 63.200 -0.085 0.000 0.902 246 S HN 0.410 nan 8.310 nan 0.000 0.440 247 L N 1.063 122.235 121.223 -0.085 0.000 3.154 247 L HA 0.493 4.832 4.340 -0.000 0.000 0.266 247 L C 0.466 177.306 176.870 -0.050 0.000 1.300 247 L CA -0.543 54.262 54.840 -0.059 0.000 1.028 247 L CB 0.382 42.409 42.059 -0.053 0.000 1.412 247 L HN 0.235 nan 8.230 nan 0.000 0.564 248 G N -0.781 107.980 108.800 -0.064 0.000 2.692 248 G HA2 0.327 4.286 3.960 -0.000 0.000 0.291 248 G HA3 0.327 4.286 3.960 -0.000 0.000 0.291 248 G C -1.243 173.633 174.900 -0.040 0.000 1.423 248 G CA -0.752 44.325 45.100 -0.038 0.000 0.843 248 G HN 0.165 nan 8.290 nan 0.000 0.486 249 N N -0.632 118.075 118.700 0.013 0.000 2.479 249 N HA 0.285 5.025 4.740 -0.000 0.000 0.257 249 N C -0.094 175.459 175.510 0.073 0.000 1.232 249 N CA -0.460 52.617 53.050 0.046 0.000 0.920 249 N CB 1.455 39.987 38.487 0.075 0.000 1.105 249 N HN 0.400 nan 8.380 nan 0.000 0.444 250 L N 2.474 123.770 121.223 0.122 0.000 2.380 250 L HA 0.298 4.638 4.340 -0.000 0.000 0.273 250 L C -0.936 176.196 176.870 0.437 0.000 1.138 250 L CA -0.044 54.956 54.840 0.266 0.000 0.832 250 L CB 0.830 42.991 42.059 0.171 0.000 1.124 250 L HN 0.240 nan 8.230 nan 0.000 0.454 251 V N 7.021 127.337 119.914 0.669 0.000 2.444 251 V HA 0.608 4.728 4.120 -0.000 0.000 0.294 251 V C -0.858 175.474 176.094 0.397 0.000 1.022 251 V CA -0.389 62.128 62.300 0.362 0.000 0.850 251 V CB 0.928 32.844 31.823 0.155 0.000 0.992 251 V HN 0.856 nan 8.190 nan 0.000 0.426 252 Y N 3.977 124.195 120.300 -0.137 0.000 2.741 252 Y HA 0.729 5.278 4.550 -0.000 0.000 0.339 252 Y C -3.112 172.501 175.900 -0.478 0.000 1.226 252 Y CA -2.835 54.992 58.100 -0.456 0.000 1.072 252 Y CB 1.233 38.787 38.460 -1.511 0.000 1.331 252 Y HN 0.409 nan 8.280 nan 0.000 0.453 253 P HA 0.372 nan 4.420 nan 0.000 0.266 253 P C -0.146 176.763 177.300 -0.652 0.000 1.586 253 P CA 0.206 62.989 63.100 -0.529 0.000 1.088 253 P CB 0.896 32.423 31.700 -0.287 0.000 1.584 254 A N 2.764 125.102 122.820 -0.804 0.000 2.030 254 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 254 A C 1.895 179.356 177.584 -0.205 0.000 1.164 254 A CA 0.980 52.731 52.037 -0.477 0.000 0.697 254 A CB -0.704 17.925 19.000 -0.617 0.000 0.827 254 A HN 0.392 nan 8.150 nan 0.000 0.457 255 D N -0.482 119.826 120.400 -0.152 0.000 2.149 255 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 255 D C 0.842 177.197 176.300 0.091 0.000 0.990 255 D CA 1.632 55.641 54.000 0.015 0.000 0.839 255 D CB 0.065 40.928 40.800 0.104 0.000 0.948 255 D HN 0.702 nan 8.370 nan 0.000 0.460 256 H N -2.894 116.125 119.070 -0.085 0.000 2.966 256 H HA 0.305 4.861 4.556 -0.000 0.000 0.330 256 H C -0.826 174.469 175.328 -0.055 0.000 1.292 256 H CA -0.868 55.149 56.048 -0.052 0.000 1.127 256 H CB 0.113 29.881 29.762 0.011 0.000 1.863 256 H HN -0.030 nan 8.280 nan 0.000 0.543 257 H N 1.560 120.652 119.070 0.037 0.000 2.620 257 H HA 0.195 4.751 4.556 -0.000 0.000 0.313 257 H C 0.497 175.863 175.328 0.064 0.000 1.075 257 H CA 0.335 56.398 56.048 0.025 0.000 1.397 257 H CB 1.240 31.050 29.762 0.080 0.000 1.446 257 H HN 0.715 nan 8.280 nan 0.000 0.493 258 T N 1.102 115.739 114.554 0.137 0.000 2.816 258 T HA 0.122 4.472 4.350 -0.000 0.000 0.282 258 T C 0.637 175.461 174.700 0.206 0.000 0.993 258 T CA -1.073 61.140 62.100 0.188 0.000 0.994 258 T CB 0.811 69.782 68.868 0.172 0.000 1.025 258 T HN 0.416 nan 8.240 nan 0.000 0.529 259 N N 2.675 121.492 118.700 0.196 0.000 2.442 259 N HA 0.171 4.911 4.740 -0.000 0.000 0.265 259 N C -0.400 175.215 175.510 0.175 0.000 1.138 259 N CA -0.225 52.924 53.050 0.166 0.000 0.956 259 N CB 0.587 39.165 38.487 0.151 0.000 1.067 259 N HN 0.793 nan 8.380 nan 0.000 0.474 260 D N 0.338 120.826 120.400 0.148 0.000 2.357 260 D HA 0.132 4.772 4.640 -0.000 0.000 0.242 260 D C -0.497 175.906 176.300 0.171 0.000 1.153 260 D CA -0.324 53.765 54.000 0.148 0.000 0.918 260 D CB 0.707 41.564 40.800 0.095 0.000 1.181 260 D HN 0.447 nan 8.370 nan 0.000 0.435 261 W N 0.651 121.940 121.300 -0.020 0.000 2.587 261 W HA 0.347 5.007 4.660 -0.000 0.000 0.324 261 W C -1.274 175.173 176.519 -0.121 0.000 1.040 261 W CA -0.702 56.615 57.345 -0.046 0.000 1.222 261 W CB 1.517 30.958 29.460 -0.031 0.000 1.381 261 W HN 0.193 nan 8.180 nan 0.000 0.483 262 Q N 5.327 124.489 119.800 -1.064 0.000 2.312 262 Q HA 0.197 4.537 4.340 -0.000 0.000 0.263 262 Q C 0.068 175.087 176.000 -1.635 0.000 0.995 262 Q CA -0.766 54.441 55.803 -0.992 0.000 0.853 262 Q CB 2.086 30.503 28.738 -0.535 0.000 1.300 262 Q HN 0.620 nan 8.270 nan 0.000 0.448 263 Q N 2.065 121.186 119.800 -1.133 0.000 2.249 263 Q HA 0.554 4.893 4.340 -0.000 0.000 0.226 263 Q C 0.131 175.675 176.000 -0.761 0.000 0.983 263 Q CA -0.519 54.738 55.803 -0.910 0.000 0.930 263 Q CB 1.037 29.478 28.738 -0.495 0.000 1.193 263 Q HN 0.698 nan 8.270 nan 0.000 0.508 264 I N -2.617 117.520 120.570 -0.721 0.000 2.707 264 I HA 0.665 4.835 4.170 -0.000 0.000 0.309 264 I C -1.098 174.559 176.117 -0.767 0.000 1.001 264 I CA -1.151 59.767 61.300 -0.637 0.000 1.129 264 I CB 1.096 38.710 38.000 -0.643 0.000 1.308 264 I HN 0.385 nan 8.210 nan 0.000 0.466 265 F N 3.377 123.258 119.950 -0.114 0.000 2.551 265 F HA 0.746 5.273 4.527 -0.000 0.000 0.316 265 F C -0.097 175.684 175.800 -0.031 0.000 1.089 265 F CA -0.505 57.460 58.000 -0.058 0.000 0.915 265 F CB 2.205 41.132 39.000 -0.121 0.000 1.186 265 F HN 0.433 nan 8.300 nan 0.000 0.456 266 M N 2.252 121.945 119.600 0.155 0.000 2.716 266 M HA 0.737 5.217 4.480 -0.000 0.000 0.278 266 M C -1.341 175.045 176.300 0.142 0.000 1.281 266 M CA -0.798 54.501 55.300 -0.000 0.000 0.814 266 M CB 3.631 35.987 32.600 -0.407 0.000 1.719 266 M HN 0.616 nan 8.290 nan 0.000 0.457 267 R N 0.429 120.948 120.500 0.032 0.000 2.907 267 R HA 0.543 4.883 4.340 -0.000 0.000 0.246 267 R C -1.940 174.360 176.300 -0.001 0.000 1.082 267 R CA -0.823 55.363 56.100 0.142 0.000 1.003 267 R CB 0.863 31.265 30.300 0.170 0.000 1.261 267 R HN 0.669 nan 8.270 nan 0.000 0.474 268 M N 2.329 121.943 119.600 0.023 0.000 2.248 268 M HA 0.155 4.635 4.480 -0.000 0.000 0.345 268 M C 0.032 176.249 176.300 -0.138 0.000 1.243 268 M CA 0.721 55.987 55.300 -0.056 0.000 1.090 268 M CB 1.200 33.802 32.600 0.004 0.000 1.683 268 M HN 0.673 nan 8.290 nan 0.000 0.450 269 S N 6.599 122.130 115.700 -0.282 0.000 2.546 269 S HA 0.194 4.663 4.470 -0.000 0.000 0.290 269 S C -2.250 172.145 174.600 -0.342 0.000 1.262 269 S CA -1.131 56.852 58.200 -0.362 0.000 1.083 269 S CB -0.063 62.670 63.200 -0.779 0.000 0.859 269 S HN 0.537 nan 8.310 nan 0.000 0.495 270 P HA 0.151 nan 4.420 nan 0.000 0.274 270 P C -0.697 176.360 177.300 -0.405 0.000 1.291 270 P CA -0.370 62.244 63.100 -0.810 0.000 0.815 270 P CB 0.054 31.067 31.700 -1.146 0.000 0.897 271 I N 4.186 124.666 120.570 -0.150 0.000 2.337 271 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 271 I C 0.979 177.257 176.117 0.268 0.000 1.046 271 I CA -0.312 61.034 61.300 0.076 0.000 1.324 271 I CB 0.198 38.225 38.000 0.046 0.000 1.409 271 I HN 0.195 nan 8.210 nan 0.000 0.494 272 K N 3.946 124.485 120.400 0.232 0.000 2.164 272 K HA 0.624 4.944 4.320 -0.000 0.000 0.258 272 K C 0.369 177.036 176.600 0.113 0.000 0.951 272 K CA -0.554 55.840 56.287 0.179 0.000 0.844 272 K CB 2.474 35.050 32.500 0.127 0.000 1.099 272 K HN 0.776 nan 8.250 nan 0.000 0.435 273 G N 1.500 110.341 108.800 0.070 0.000 2.547 273 G HA2 0.212 4.171 3.960 -0.000 0.000 0.291 273 G HA3 0.212 4.171 3.960 -0.000 0.000 0.291 273 G C -1.796 173.132 174.900 0.047 0.000 1.211 273 G CA -1.236 43.896 45.100 0.054 0.000 0.950 273 G HN 0.338 nan 8.290 nan 0.000 0.504 274 P HA -0.050 nan 4.420 nan 0.000 0.220 274 P C 1.022 178.337 177.300 0.025 0.000 1.148 274 P CA 0.805 63.927 63.100 0.036 0.000 0.803 274 P CB 0.297 32.016 31.700 0.031 0.000 0.782 275 N N -1.455 117.255 118.700 0.017 0.000 2.235 275 N HA 0.131 4.871 4.740 -0.000 0.000 0.209 275 N C 1.220 176.727 175.510 -0.005 0.000 1.122 275 N CA 0.872 53.925 53.050 0.006 0.000 0.845 275 N CB 0.449 38.938 38.487 0.002 0.000 1.004 275 N HN 0.151 nan 8.380 nan 0.000 0.499 276 G N 0.664 109.461 108.800 -0.004 0.000 2.195 276 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.246 276 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.246 276 G C -0.211 174.657 174.900 -0.052 0.000 0.984 276 G CA -0.255 44.828 45.100 -0.028 0.000 0.633 276 G HN 0.326 nan 8.290 nan 0.000 0.525 277 D N 1.540 121.919 120.400 -0.035 0.000 2.472 277 D HA 0.263 4.903 4.640 -0.000 0.000 0.237 277 D C 0.372 176.640 176.300 -0.054 0.000 1.141 277 D CA 0.758 54.728 54.000 -0.050 0.000 0.875 277 D CB 0.609 41.395 40.800 -0.023 0.000 1.192 277 D HN 0.546 nan 8.370 nan 0.000 0.450 278 E N 1.837 121.962 120.200 -0.126 0.000 2.165 278 E HA 0.321 4.671 4.350 -0.000 0.000 0.266 278 E C -0.148 176.404 176.600 -0.079 0.000 0.889 278 E CA -0.597 55.705 56.400 -0.164 0.000 0.756 278 E CB 1.842 31.139 29.700 -0.670 0.000 1.131 278 E HN 0.234 nan 8.360 nan 0.000 0.411 279 L N 2.434 123.714 121.223 0.094 0.000 2.453 279 L HA 0.267 4.607 4.340 -0.000 0.000 0.261 279 L C 0.439 177.374 176.870 0.107 0.000 1.179 279 L CA -0.216 54.667 54.840 0.072 0.000 0.813 279 L CB 0.391 42.496 42.059 0.078 0.000 1.110 279 L HN 0.343 nan 8.230 nan 0.000 0.466 280 K N 3.850 124.268 120.400 0.029 0.000 2.419 280 K HA 0.513 4.833 4.320 -0.000 0.000 0.244 280 K C -1.081 175.531 176.600 0.018 0.000 1.045 280 K CA -0.173 56.134 56.287 0.033 0.000 1.004 280 K CB 0.712 33.197 32.500 -0.024 0.000 1.376 280 K HN 0.399 nan 8.250 nan 0.000 0.460 281 L N 0.579 121.835 121.223 0.056 0.000 2.319 281 L HA 0.765 5.104 4.340 -0.000 0.000 0.267 281 L C 0.513 177.403 176.870 0.034 0.000 1.011 281 L CA -0.933 53.917 54.840 0.015 0.000 0.818 281 L CB 2.040 44.095 42.059 -0.005 0.000 1.316 281 L HN 0.641 nan 8.230 nan 0.000 0.432 282 G N -0.529 108.282 108.800 0.019 0.000 2.619 282 G HA2 0.636 4.596 3.960 -0.000 0.000 0.305 282 G HA3 0.636 4.596 3.960 -0.000 0.000 0.305 282 G C -1.663 173.260 174.900 0.038 0.000 1.330 282 G CA -0.117 45.009 45.100 0.044 0.000 0.789 282 G HN 0.999 nan 8.290 nan 0.000 0.487 283 C N -1.223 118.114 119.300 0.061 0.000 3.292 283 C HA 0.913 5.373 4.460 -0.000 0.000 0.338 283 C C -0.980 174.045 174.990 0.058 0.000 1.323 283 C CA -1.026 58.030 59.018 0.063 0.000 1.232 283 C CB 1.275 29.074 27.740 0.098 0.000 1.517 283 C HN 1.239 nan 8.230 nan 0.000 0.470 284 R N 1.289 121.809 120.500 0.034 0.000 2.621 284 R HA 0.863 5.203 4.340 -0.000 0.000 0.292 284 R C -0.787 175.538 176.300 0.042 0.000 0.969 284 R CA -0.291 55.811 56.100 0.003 0.000 0.887 284 R CB 2.114 32.369 30.300 -0.075 0.000 1.180 284 R HN 1.798 nan 8.270 nan 0.000 0.450 285 V N 0.105 120.067 119.914 0.081 0.000 3.141 285 V HA 0.560 4.680 4.120 -0.000 0.000 0.312 285 V C -1.128 174.966 176.094 -0.000 0.000 1.157 285 V CA -1.024 61.312 62.300 0.060 0.000 1.041 285 V CB 1.876 33.790 31.823 0.152 0.000 1.071 285 V HN 0.898 nan 8.190 nan 0.000 0.441 286 Q N 0.971 120.676 119.800 -0.158 0.000 2.282 286 Q HA 0.784 5.124 4.340 -0.000 0.000 0.260 286 Q C -0.706 175.088 176.000 -0.343 0.000 0.964 286 Q CA -0.591 55.066 55.803 -0.243 0.000 0.880 286 Q CB 1.874 30.377 28.738 -0.392 0.000 1.286 286 Q HN 1.334 nan 8.270 nan 0.000 0.445 287 A N 4.098 126.731 122.820 -0.312 0.000 2.332 287 A HA 0.433 4.753 4.320 -0.000 0.000 0.300 287 A C -1.498 176.031 177.584 -0.092 0.000 1.153 287 A CA -0.794 51.087 52.037 -0.260 0.000 0.764 287 A CB 1.008 19.727 19.000 -0.469 0.000 1.174 287 A HN 0.759 nan 8.150 nan 0.000 0.467 288 D N 1.811 122.194 120.400 -0.028 0.000 2.233 288 D HA 0.578 5.218 4.640 -0.000 0.000 0.240 288 D C -0.823 175.515 176.300 0.063 0.000 1.074 288 D CA 0.549 54.623 54.000 0.124 0.000 0.838 288 D CB 1.034 41.942 40.800 0.180 0.000 1.124 288 D HN 0.361 nan 8.370 nan 0.000 0.475 289 F N 1.847 121.901 119.950 0.174 0.000 2.507 289 F HA 0.610 5.136 4.527 -0.000 0.000 0.327 289 F C 0.002 176.025 175.800 0.371 0.000 1.068 289 F CA -1.207 56.940 58.000 0.244 0.000 0.965 289 F CB 1.426 40.485 39.000 0.098 0.000 1.192 289 F HN 0.208 nan 8.300 nan 0.000 0.476 290 F N 1.883 122.094 119.950 0.436 0.000 2.641 290 F HA 0.808 5.335 4.527 -0.000 0.000 0.308 290 F C -2.359 173.430 175.800 -0.018 0.000 1.105 290 F CA -1.365 56.749 58.000 0.190 0.000 0.964 290 F CB 1.499 40.503 39.000 0.007 0.000 1.294 290 F HN 0.480 nan 8.300 nan 0.000 0.442 291 L N 3.420 124.544 121.223 -0.165 0.000 2.526 291 L HA 0.526 4.866 4.340 -0.000 0.000 0.263 291 L C -1.823 175.008 176.870 -0.066 0.000 0.943 291 L CA -0.453 54.138 54.840 -0.415 0.000 0.859 291 L CB 1.903 43.590 42.059 -0.619 0.000 1.313 291 L HN 0.815 nan 8.230 nan 0.000 0.406 292 H N 5.413 124.593 119.070 0.184 0.000 2.597 292 H HA 0.443 4.999 4.556 -0.000 0.000 0.303 292 H C -0.903 174.607 175.328 0.304 0.000 1.057 292 H CA -0.404 55.821 56.048 0.293 0.000 1.261 292 H CB 1.915 31.861 29.762 0.307 0.000 1.397 292 H HN 0.407 nan 8.280 nan 0.000 0.461 293 L N 2.600 124.102 121.223 0.464 0.000 2.325 293 L HA 0.358 4.697 4.340 -0.000 0.000 0.278 293 L C 0.013 177.124 176.870 0.402 0.000 1.023 293 L CA -0.425 54.647 54.840 0.387 0.000 0.811 293 L CB 1.703 43.999 42.059 0.395 0.000 1.249 293 L HN 0.614 nan 8.230 nan 0.000 0.431 294 E N 3.319 123.737 120.200 0.364 0.000 2.224 294 E HA 0.592 4.942 4.350 -0.000 0.000 0.265 294 E C -1.919 174.919 176.600 0.397 0.000 0.878 294 E CA -0.704 55.843 56.400 0.245 0.000 0.759 294 E CB 1.774 31.641 29.700 0.280 0.000 1.164 294 E HN 0.476 nan 8.360 nan 0.000 0.414 295 V N 3.884 123.948 119.914 0.250 0.000 2.555 295 V HA 0.435 4.555 4.120 -0.000 0.000 0.302 295 V C -0.040 176.078 176.094 0.039 0.000 1.038 295 V CA -0.941 61.508 62.300 0.249 0.000 0.887 295 V CB 1.627 33.579 31.823 0.216 0.000 0.991 295 V HN 0.666 nan 8.190 nan 0.000 0.434 296 R N 3.292 123.703 120.500 -0.148 0.000 2.438 296 R HA 0.480 4.820 4.340 -0.000 0.000 0.287 296 R C -0.757 175.428 176.300 -0.192 0.000 1.077 296 R CA -0.002 55.852 56.100 -0.410 0.000 1.034 296 R CB 0.318 30.138 30.300 -0.799 0.000 0.993 296 R HN 0.689 nan 8.270 nan 0.000 0.459 297 L N 6.494 127.580 121.223 -0.229 0.000 2.399 297 L HA 0.482 4.822 4.340 -0.000 0.000 0.266 297 L C -1.584 174.988 176.870 -0.497 0.000 1.114 297 L CA -2.071 52.614 54.840 -0.259 0.000 0.804 297 L CB 1.230 43.176 42.059 -0.188 0.000 1.146 297 L HN 0.640 nan 8.230 nan 0.000 0.451 298 P HA 0.201 nan 4.420 nan 0.000 0.274 298 P C -2.627 174.350 177.300 -0.539 0.000 1.246 298 P CA -1.206 61.154 63.100 -1.232 0.000 0.795 298 P CB -0.222 30.836 31.700 -1.070 0.000 1.006 299 P HA 0.112 nan 4.420 nan 0.000 0.274 299 P C -0.130 177.071 177.300 -0.164 0.000 1.256 299 P CA -0.170 62.832 63.100 -0.165 0.000 0.795 299 P CB 0.501 32.176 31.700 -0.041 0.000 1.038 300 Q N -0.322 119.377 119.800 -0.168 0.000 2.492 300 Q HA 0.456 4.796 4.340 -0.000 0.000 0.238 300 Q C 0.936 176.839 176.000 -0.162 0.000 1.045 300 Q CA 0.736 56.362 55.803 -0.295 0.000 0.934 300 Q CB 0.045 28.342 28.738 -0.736 0.000 1.276 300 Q HN 0.935 nan 8.270 nan 0.000 0.521 301 G N -0.675 108.031 108.800 -0.157 0.000 2.434 301 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.671 301 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.671 301 G C -0.337 174.542 174.900 -0.034 0.000 1.280 301 G CA -0.479 44.593 45.100 -0.047 0.000 0.975 301 G HN 0.632 nan 8.290 nan 0.000 0.510 302 C N 0.602 119.901 119.300 -0.002 0.000 2.863 302 C HA 0.623 5.083 4.460 -0.000 0.000 0.284 302 C C 0.873 175.873 174.990 0.016 0.000 1.426 302 C CA 0.296 59.315 59.018 0.001 0.000 1.782 302 C CB -1.455 26.286 27.740 0.002 0.000 2.554 302 C HN 1.441 nan 8.230 nan 0.000 0.566 303 V N -1.841 118.089 119.914 0.027 0.000 3.007 303 V HA 0.949 5.069 4.120 -0.000 0.000 0.311 303 V C -0.191 175.944 176.094 0.068 0.000 1.120 303 V CA -0.809 61.515 62.300 0.040 0.000 0.980 303 V CB 1.327 33.172 31.823 0.036 0.000 1.033 303 V HN 0.171 nan 8.190 nan 0.000 0.429 304 A N 2.911 125.780 122.820 0.081 0.000 2.401 304 A HA 0.716 5.036 4.320 -0.000 0.000 0.259 304 A C 0.773 178.420 177.584 0.105 0.000 1.103 304 A CA 0.352 52.473 52.037 0.139 0.000 0.789 304 A CB -0.084 18.962 19.000 0.076 0.000 1.035 304 A HN 1.803 nan 8.150 nan 0.000 0.491 305 S N 1.591 117.389 115.700 0.164 0.000 2.632 305 S HA 0.573 5.043 4.470 -0.000 0.000 0.267 305 S C 0.566 175.188 174.600 0.036 0.000 1.193 305 S CA -0.351 57.911 58.200 0.103 0.000 1.003 305 S CB 0.486 63.769 63.200 0.139 0.000 1.073 305 S HN 0.609 nan 8.310 nan 0.000 0.553 306 L N -0.889 120.342 121.223 0.013 0.000 3.076 306 L HA 0.315 4.655 4.340 -0.000 0.000 0.271 306 L C 2.406 179.242 176.870 -0.056 0.000 1.152 306 L CA 0.297 55.116 54.840 -0.036 0.000 0.996 306 L CB -0.566 41.477 42.059 -0.027 0.000 1.453 306 L HN 0.892 nan 8.230 nan 0.000 0.571 307 G N 2.050 110.844 108.800 -0.010 0.000 2.469 307 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.220 307 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.220 307 G C 1.574 176.390 174.900 -0.140 0.000 1.136 307 G CA 1.207 46.309 45.100 0.003 0.000 0.759 307 G HN 0.337 nan 8.290 nan 0.000 0.562 308 M N 0.383 119.821 119.600 -0.271 0.000 2.435 308 M HA 0.092 4.571 4.480 -0.000 0.000 0.262 308 M C 2.087 177.947 176.300 -0.733 0.000 1.065 308 M CA 1.288 56.092 55.300 -0.827 0.000 1.076 308 M CB -1.215 31.102 32.600 -0.472 0.000 1.403 308 M HN 0.238 nan 8.290 nan 0.000 0.454 309 L N 0.382 121.382 121.223 -0.373 0.000 2.265 309 L HA -0.163 4.177 4.340 -0.000 0.000 0.215 309 L C 2.507 179.234 176.870 -0.239 0.000 1.117 309 L CA 1.076 55.757 54.840 -0.265 0.000 0.782 309 L CB -0.621 41.342 42.059 -0.160 0.000 0.914 309 L HN 0.480 nan 8.230 nan 0.000 0.441 310 Q N -0.985 118.676 119.800 -0.232 0.000 2.331 310 Q HA -0.118 4.222 4.340 -0.000 0.000 0.203 310 Q C 1.233 177.223 176.000 -0.016 0.000 0.944 310 Q CA 1.077 56.830 55.803 -0.083 0.000 0.892 310 Q CB 0.319 29.078 28.738 0.036 0.000 0.983 310 Q HN 0.745 nan 8.270 nan 0.000 0.482 311 Y N -3.460 116.829 120.300 -0.020 0.000 2.448 311 Y HA 0.372 4.922 4.550 -0.000 0.000 0.257 311 Y C 0.208 176.132 175.900 0.039 0.000 1.089 311 Y CA -0.602 57.513 58.100 0.026 0.000 1.245 311 Y CB 0.064 38.569 38.460 0.075 0.000 1.282 311 Y HN -0.221 nan 8.280 nan 0.000 0.529 312 L N 3.552 124.618 121.223 -0.261 0.000 2.433 312 L HA 0.186 4.526 4.340 -0.000 0.000 0.275 312 L C -0.315 176.462 176.870 -0.156 0.000 1.128 312 L CA 0.096 54.840 54.840 -0.160 0.000 0.875 312 L CB -0.011 41.892 42.059 -0.260 0.000 1.171 312 L HN 0.293 nan 8.230 nan 0.000 0.463 313 H N 1.803 120.645 119.070 -0.380 0.000 2.508 313 H HA 0.512 5.068 4.556 -0.000 0.000 0.358 313 H C 0.104 175.369 175.328 -0.105 0.000 1.212 313 H CA -0.346 55.531 56.048 -0.285 0.000 1.356 313 H CB 1.184 30.619 29.762 -0.546 0.000 1.525 313 H HN 0.658 nan 8.280 nan 0.000 0.578 314 A N 2.857 125.794 122.820 0.195 0.000 2.288 314 A HA 0.400 4.720 4.320 -0.000 0.000 0.320 314 A C -2.438 175.347 177.584 0.334 0.000 1.217 314 A CA -1.660 50.499 52.037 0.204 0.000 0.840 314 A CB 0.232 19.301 19.000 0.115 0.000 1.179 314 A HN 0.508 nan 8.150 nan 0.000 0.504 315 P HA 0.139 nan 4.420 nan 0.000 0.272 315 P C 0.097 177.463 177.300 0.111 0.000 1.230 315 P CA -0.279 62.922 63.100 0.168 0.000 0.788 315 P CB 0.729 32.514 31.700 0.141 0.000 0.949 316 C N 2.553 121.905 119.300 0.088 0.000 2.605 316 C HA 0.500 4.960 4.460 -0.000 0.000 0.404 316 C C 0.673 175.358 174.990 -0.509 0.000 1.284 316 C CA 0.539 59.488 59.018 -0.114 0.000 2.199 316 C CB -0.896 26.856 27.740 0.020 0.000 2.647 316 C HN 0.790 nan 8.230 nan 0.000 0.604 317 T N 2.968 117.116 114.554 -0.677 0.000 2.906 317 T HA 0.832 5.181 4.350 -0.000 0.000 0.295 317 T C -0.020 174.119 174.700 -0.936 0.000 1.075 317 T CA -0.021 61.552 62.100 -0.878 0.000 1.005 317 T CB 1.699 70.305 68.868 -0.437 0.000 1.136 317 T HN 1.051 nan 8.240 nan 0.000 0.498 318 G N 0.190 108.504 108.800 -0.810 0.000 3.247 318 G HA2 0.653 4.613 3.960 -0.000 0.000 0.199 318 G HA3 0.653 4.613 3.960 -0.000 0.000 0.199 318 G C -1.641 173.176 174.900 -0.139 0.000 1.172 318 G CA -0.877 44.062 45.100 -0.269 0.000 0.844 318 G HN 0.747 nan 8.290 nan 0.000 0.619 319 Q N -0.790 119.043 119.800 0.056 0.000 2.372 319 Q HA 0.500 4.840 4.340 -0.000 0.000 0.273 319 Q C 0.553 176.569 176.000 0.027 0.000 1.078 319 Q CA -0.801 55.008 55.803 0.010 0.000 0.806 319 Q CB 2.314 31.116 28.738 0.107 0.000 1.332 319 Q HN 0.204 nan 8.270 nan 0.000 0.435 320 L N 1.471 122.696 121.223 0.005 0.000 2.263 320 L HA -0.171 4.169 4.340 -0.000 0.000 0.216 320 L C 0.959 178.149 176.870 0.534 0.000 1.111 320 L CA 1.737 56.709 54.840 0.221 0.000 0.773 320 L CB -0.848 41.348 42.059 0.229 0.000 0.906 320 L HN 0.777 nan 8.230 nan 0.000 0.439 321 N N -1.919 116.980 118.700 0.332 0.000 2.238 321 N HA 0.032 4.771 4.740 -0.000 0.000 0.222 321 N C -0.006 175.660 175.510 0.259 0.000 1.133 321 N CA -0.023 53.212 53.050 0.307 0.000 0.854 321 N CB 0.366 38.957 38.487 0.173 0.000 1.041 321 N HN -0.015 nan 8.380 nan 0.000 0.510 322 K N 0.035 120.611 120.400 0.294 0.000 2.395 322 K HA 0.464 4.783 4.320 -0.000 0.000 0.247 322 K C -1.196 175.547 176.600 0.238 0.000 0.973 322 K CA -0.600 55.781 56.287 0.156 0.000 0.828 322 K CB 2.237 34.774 32.500 0.060 0.000 1.272 322 K HN 0.100 nan 8.250 nan 0.000 0.439 323 C N 2.591 121.904 119.300 0.022 0.000 2.432 323 C HA 0.586 5.046 4.460 -0.000 0.000 0.334 323 C C -1.374 173.589 174.990 -0.046 0.000 1.155 323 C CA -0.651 58.455 59.018 0.145 0.000 1.335 323 C CB -0.883 26.991 27.740 0.224 0.000 1.964 323 C HN 0.697 nan 8.230 nan 0.000 0.444 324 Y N 5.855 126.331 120.300 0.293 0.000 2.331 324 Y HA 0.636 5.186 4.550 -0.000 0.000 0.338 324 Y C 0.555 176.520 175.900 0.109 0.000 0.976 324 Y CA -0.568 57.660 58.100 0.214 0.000 1.137 324 Y CB 0.975 39.603 38.460 0.280 0.000 1.172 324 Y HN 0.523 nan 8.280 nan 0.000 0.478 325 I N 4.738 125.416 120.570 0.180 0.000 2.336 325 I HA 0.308 4.478 4.170 -0.000 0.000 0.292 325 I C -0.126 175.887 176.117 -0.174 0.000 0.991 325 I CA -0.675 60.622 61.300 -0.005 0.000 1.227 325 I CB 1.405 39.416 38.000 0.018 0.000 1.366 325 I HN 0.552 nan 8.210 nan 0.000 0.466 326 M N 6.294 125.754 119.600 -0.233 0.000 2.211 326 M HA 0.302 4.781 4.480 -0.000 0.000 0.356 326 M C -1.299 174.754 176.300 -0.412 0.000 1.216 326 M CA 0.118 55.298 55.300 -0.200 0.000 1.134 326 M CB 0.366 32.939 32.600 -0.044 0.000 1.564 326 M HN 0.522 nan 8.290 nan 0.000 0.463 327 H N 3.690 122.786 119.070 0.043 0.000 3.172 327 H HA 0.214 4.770 4.556 -0.000 0.000 0.322 327 H C 0.137 175.474 175.328 0.015 0.000 1.003 327 H CA -0.253 55.807 56.048 0.020 0.000 1.466 327 H CB 1.443 31.206 29.762 0.003 0.000 1.673 327 H HN 0.804 nan 8.280 nan 0.000 0.512 328 T N -0.605 114.025 114.554 0.128 0.000 3.069 328 T HA 0.149 4.499 4.350 -0.000 0.000 0.252 328 T C 0.621 175.258 174.700 -0.105 0.000 1.053 328 T CA -0.093 62.053 62.100 0.077 0.000 0.964 328 T CB 0.406 69.367 68.868 0.155 0.000 1.005 328 T HN 0.473 nan 8.240 nan 0.000 0.532 329 N N 0.000 118.674 118.700 -0.043 0.000 1.763 329 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 329 N CA 0.000 52.989 53.050 -0.102 0.000 0.885 329 N CB 0.000 38.428 38.487 -0.099 0.000 1.341 329 N HN 0.000 nan 8.380 nan 0.000 0.667