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 2f49_1_A DATA FIRST_RESID 3 DATA SEQUENCE KRIVYNISSD FQLKSLLGEG AYGVVCSATH KPTGEIVAIK KIEPFDKPLF DATA SEQUENCE ALRTLREIKI LKHFKHENII TIFNIQRPDS FENFNEVYII QELMQTDLHR DATA SEQUENCE VISTQMLSDD HIQYFIYQTL RAVKVLHGSN VIHRDLKPSN LLINSNCDLK DATA SEQUENCE VCDFGLARII DXXXXXXXXX XXXXXXXVEF VATRWYRAPE VMLTSAKYSR DATA SEQUENCE AMDVWSCGCI LAELFLRRPI FPGRDYRHQL LLIFGIIGTP HSDNDLRCIE DATA SEQUENCE SPRAREYIKS LPMYPAAPLE KMFPRVNPKG IDLLQRMLVF DPAKRITAKE DATA SEQUENCE ALEHPYLQTY HDPNDEPEGE PIPPSFFEFD HYKEALTTKD LKKLIWNEIF DATA SEQUENCE S 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.605 176.600 0.009 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 4 R N 2.671 123.177 120.500 0.011 0.000 2.230 4 R HA 0.404 4.747 4.340 0.004 0.000 0.337 4 R C -1.087 175.236 176.300 0.038 0.000 1.063 4 R CA -0.115 55.999 56.100 0.022 0.000 0.935 4 R CB 0.140 30.450 30.300 0.017 0.000 1.121 4 R HN 0.132 nan 8.270 nan 0.000 0.486 5 I N 5.004 125.613 120.570 0.064 0.000 2.354 5 I HA 0.270 4.442 4.170 0.004 0.000 0.292 5 I C -0.441 175.782 176.117 0.176 0.000 0.989 5 I CA -1.065 60.307 61.300 0.119 0.000 1.188 5 I CB 1.957 40.054 38.000 0.161 0.000 1.342 5 I HN 0.250 nan 8.210 nan 0.000 0.457 6 V N 6.863 126.889 119.914 0.187 0.000 2.459 6 V HA 0.361 4.484 4.120 0.004 0.000 0.295 6 V C -1.016 175.273 176.094 0.324 0.000 1.029 6 V CA -0.664 61.762 62.300 0.209 0.000 0.874 6 V CB 1.515 33.409 31.823 0.118 0.000 0.985 6 V HN 0.396 nan 8.190 nan 0.000 0.438 7 Y N 2.698 123.053 120.300 0.090 0.000 2.331 7 Y HA 0.434 4.986 4.550 0.004 0.000 0.334 7 Y C 0.299 176.183 175.900 -0.027 0.000 0.960 7 Y CA -1.116 57.043 58.100 0.099 0.000 1.130 7 Y CB 1.728 40.211 38.460 0.038 0.000 1.164 7 Y HN 0.641 nan 8.280 nan 0.000 0.458 8 N N 5.555 124.263 118.700 0.013 0.000 2.801 8 N HA 0.380 5.123 4.740 0.004 0.000 0.235 8 N C -1.097 174.243 175.510 -0.283 0.000 1.069 8 N CA -0.165 52.862 53.050 -0.039 0.000 0.946 8 N CB -0.223 38.314 38.487 0.082 0.000 1.212 8 N HN 0.635 nan 8.380 nan 0.000 0.509 9 I N -1.942 118.524 120.570 -0.173 0.000 3.264 9 I HA 0.587 4.760 4.170 0.004 0.000 0.315 9 I C 0.140 176.283 176.117 0.044 0.000 1.154 9 I CA -1.286 59.923 61.300 -0.151 0.000 0.962 9 I CB 1.362 39.276 38.000 -0.143 0.000 1.265 9 I HN 0.074 nan 8.210 nan 0.000 0.463 10 S N 1.175 116.963 115.700 0.147 0.000 2.558 10 S HA -0.002 4.470 4.470 0.004 0.000 0.293 10 S C 1.279 175.943 174.600 0.107 0.000 1.292 10 S CA 0.261 58.540 58.200 0.131 0.000 1.063 10 S CB 0.326 63.613 63.200 0.146 0.000 0.831 10 S HN 0.833 nan 8.310 nan 0.000 0.499 11 S N 2.853 118.573 115.700 0.033 0.000 2.595 11 S HA -0.039 4.434 4.470 0.004 0.000 0.235 11 S C 0.916 175.487 174.600 -0.048 0.000 0.974 11 S CA 0.543 58.748 58.200 0.009 0.000 0.942 11 S CB -0.158 63.039 63.200 -0.006 0.000 0.766 11 S HN 0.771 nan 8.310 nan 0.000 0.536 12 D N 0.707 121.032 120.400 -0.125 0.000 2.312 12 D HA 0.191 4.833 4.640 0.004 0.000 0.211 12 D C -0.174 175.903 176.300 -0.370 0.000 0.964 12 D CA 0.451 54.265 54.000 -0.309 0.000 0.877 12 D CB -0.015 40.538 40.800 -0.410 0.000 0.924 12 D HN 0.445 nan 8.370 nan 0.000 0.515 13 F N 0.327 120.288 119.950 0.018 0.000 2.425 13 F HA 0.342 4.872 4.527 0.004 0.000 0.331 13 F C 0.683 176.473 175.800 -0.016 0.000 1.085 13 F CA -0.842 57.173 58.000 0.025 0.000 1.028 13 F CB 1.502 40.529 39.000 0.045 0.000 1.177 13 F HN -0.412 nan 8.300 nan 0.000 0.487 14 Q N 3.545 123.461 119.800 0.193 0.000 2.303 14 Q HA 0.409 4.752 4.340 0.004 0.000 0.267 14 Q C -1.397 174.625 176.000 0.038 0.000 1.011 14 Q CA -0.652 55.196 55.803 0.076 0.000 0.740 14 Q CB 1.379 30.138 28.738 0.034 0.000 1.250 14 Q HN 0.674 nan 8.270 nan 0.000 0.458 15 L N 3.981 125.186 121.223 -0.029 0.000 2.525 15 L HA 0.009 4.351 4.340 0.004 0.000 0.278 15 L C 1.020 177.853 176.870 -0.061 0.000 1.218 15 L CA 0.524 55.298 54.840 -0.109 0.000 0.878 15 L CB 0.391 42.325 42.059 -0.208 0.000 1.127 15 L HN 0.729 nan 8.230 nan 0.000 0.492 16 K N 1.238 121.604 120.400 -0.055 0.000 2.230 16 K HA 0.191 4.514 4.320 0.004 0.000 0.219 16 K C 0.143 176.723 176.600 -0.034 0.000 1.033 16 K CA 0.487 56.758 56.287 -0.027 0.000 0.937 16 K CB 0.492 32.989 32.500 -0.005 0.000 1.018 16 K HN 0.758 nan 8.250 nan 0.000 0.463 17 S N 0.013 115.692 115.700 -0.035 0.000 2.588 17 S HA 0.356 4.828 4.470 0.004 0.000 0.275 17 S C -0.819 173.763 174.600 -0.029 0.000 1.130 17 S CA -0.981 57.203 58.200 -0.027 0.000 0.855 17 S CB 1.429 64.624 63.200 -0.008 0.000 1.116 17 S HN 0.182 nan 8.310 nan 0.000 0.472 18 L N 2.354 123.566 121.223 -0.017 0.000 2.418 18 L HA 0.273 4.615 4.340 0.004 0.000 0.274 18 L C 0.159 177.036 176.870 0.013 0.000 1.135 18 L CA -0.288 54.552 54.840 -0.000 0.000 0.870 18 L CB 0.199 42.261 42.059 0.005 0.000 1.154 18 L HN 0.805 nan 8.230 nan 0.000 0.462 19 L N 4.691 125.932 121.223 0.029 0.000 2.470 19 L HA 0.366 4.708 4.340 0.004 0.000 0.219 19 L C 0.806 177.704 176.870 0.046 0.000 1.071 19 L CA 0.225 55.088 54.840 0.038 0.000 0.850 19 L CB 0.224 42.312 42.059 0.049 0.000 1.040 19 L HN 0.736 nan 8.230 nan 0.000 0.475 20 G N 0.090 108.921 108.800 0.052 0.000 2.616 20 G HA2 0.375 4.337 3.960 0.004 0.000 0.294 20 G HA3 0.375 4.337 3.960 0.004 0.000 0.294 20 G C -1.882 173.013 174.900 -0.008 0.000 1.489 20 G CA -0.375 44.751 45.100 0.042 0.000 0.836 20 G HN -0.096 nan 8.290 nan 0.000 0.527 21 E N 0.414 120.567 120.200 -0.079 0.000 2.316 21 E HA 0.612 4.964 4.350 0.004 0.000 0.254 21 E C 0.283 176.717 176.600 -0.277 0.000 0.902 21 E CA -0.568 55.716 56.400 -0.195 0.000 0.801 21 E CB 1.175 30.798 29.700 -0.129 0.000 1.270 21 E HN 0.830 nan 8.360 nan 0.000 0.414 22 G N 1.609 110.064 108.800 -0.575 0.000 3.016 22 G HA2 0.550 4.512 3.960 0.004 0.000 0.270 22 G HA3 0.550 4.512 3.960 0.004 0.000 0.270 22 G C 0.528 175.070 174.900 -0.597 0.000 1.352 22 G CA -0.049 44.741 45.100 -0.517 0.000 1.060 22 G HN 0.534 nan 8.290 nan 0.000 0.538 23 A N -1.120 121.435 122.820 -0.442 0.000 1.930 23 A HA 0.044 4.366 4.320 0.004 0.000 0.217 23 A C 2.088 179.139 177.584 -0.889 0.000 1.175 23 A CA 2.135 53.827 52.037 -0.575 0.000 0.627 23 A CB -0.970 17.747 19.000 -0.472 0.000 0.815 23 A HN 1.009 nan 8.150 nan 0.000 0.443 24 Y N -1.463 118.412 120.300 -0.708 0.000 2.224 24 Y HA 0.308 4.861 4.550 0.004 0.000 0.289 24 Y C 1.139 176.808 175.900 -0.385 0.000 1.146 24 Y CA 0.441 58.192 58.100 -0.582 0.000 1.182 24 Y CB -0.749 37.602 38.460 -0.183 0.000 0.983 24 Y HN 0.537 nan 8.280 nan 0.000 0.524 25 G N -0.260 107.953 108.800 -0.978 0.000 2.439 25 G HA2 0.314 4.277 3.960 0.004 0.000 0.186 25 G HA3 0.314 4.277 3.960 0.004 0.000 0.186 25 G C -1.383 173.095 174.900 -0.703 0.000 1.260 25 G CA -0.329 44.410 45.100 -0.601 0.000 1.020 25 G HN 0.792 nan 8.290 nan 0.000 0.470 26 V N -2.442 117.311 119.914 -0.268 0.000 3.001 26 V HA 0.937 5.060 4.120 0.004 0.000 0.314 26 V C -0.650 175.556 176.094 0.186 0.000 1.099 26 V CA -0.753 61.503 62.300 -0.074 0.000 0.989 26 V CB 1.505 33.336 31.823 0.013 0.000 1.040 26 V HN 1.896 nan 8.190 nan 0.000 0.434 27 V N 1.925 121.968 119.914 0.215 0.000 2.686 27 V HA 0.767 4.889 4.120 0.004 0.000 0.306 27 V C -0.650 175.537 176.094 0.154 0.000 1.065 27 V CA -0.083 62.361 62.300 0.240 0.000 0.894 27 V CB 1.410 33.364 31.823 0.218 0.000 1.004 27 V HN 1.281 nan 8.190 nan 0.000 0.424 28 C N 4.296 123.662 119.300 0.110 0.000 2.707 28 C HA 0.794 5.257 4.460 0.004 0.000 0.313 28 C C 0.437 175.407 174.990 -0.034 0.000 1.209 28 C CA -0.593 58.407 59.018 -0.029 0.000 1.635 28 C CB 2.004 29.597 27.740 -0.245 0.000 2.206 28 C HN 1.020 nan 8.230 nan 0.000 0.485 29 S N 1.466 117.149 115.700 -0.028 0.000 2.601 29 S HA 0.842 5.314 4.470 0.004 0.000 0.271 29 S C -0.438 174.143 174.600 -0.032 0.000 1.305 29 S CA -0.259 57.939 58.200 -0.004 0.000 1.022 29 S CB 1.250 64.459 63.200 0.015 0.000 0.940 29 S HN 1.470 nan 8.310 nan 0.000 0.525 30 A N 1.248 124.071 122.820 0.006 0.000 2.606 30 A HA 0.713 5.036 4.320 0.004 0.000 0.293 30 A C -0.502 177.159 177.584 0.128 0.000 1.082 30 A CA -0.904 51.152 52.037 0.032 0.000 0.685 30 A CB 1.228 20.214 19.000 -0.024 0.000 1.284 30 A HN 0.764 nan 8.150 nan 0.000 0.408 31 T N 1.273 115.920 114.554 0.156 0.000 2.771 31 T HA 0.420 4.772 4.350 0.004 0.000 0.281 31 T C -0.514 174.339 174.700 0.255 0.000 0.982 31 T CA 0.102 62.302 62.100 0.167 0.000 0.978 31 T CB 0.444 69.359 68.868 0.077 0.000 0.930 31 T HN 0.671 nan 8.240 nan 0.000 0.447 32 H N 3.128 122.287 119.070 0.148 0.000 3.067 32 H HA 0.270 4.828 4.556 0.004 0.000 0.265 32 H C 1.247 176.522 175.328 -0.089 0.000 1.234 32 H CA -0.098 55.931 56.048 -0.032 0.000 1.452 32 H CB 0.244 29.970 29.762 -0.060 0.000 1.527 32 H HN 0.579 nan 8.280 nan 0.000 0.486 33 K N 4.361 124.548 120.400 -0.354 0.000 2.032 33 K HA -0.192 4.131 4.320 0.004 0.000 0.218 33 K C -0.710 175.687 176.600 -0.338 0.000 1.054 33 K CA 2.242 58.356 56.287 -0.288 0.000 0.941 33 K CB -0.955 31.402 32.500 -0.237 0.000 0.720 33 K HN 0.536 nan 8.250 nan 0.000 0.449 34 P HA -0.185 nan 4.420 nan 0.000 0.216 34 P C 1.196 178.384 177.300 -0.187 0.000 1.150 34 P CA 1.885 64.773 63.100 -0.354 0.000 0.843 34 P CB -0.023 31.426 31.700 -0.417 0.000 0.787 35 T N -7.201 107.269 114.554 -0.140 0.000 2.985 35 T HA 0.395 4.748 4.350 0.004 0.000 0.254 35 T C 1.592 176.298 174.700 0.011 0.000 1.021 35 T CA 0.493 62.603 62.100 0.016 0.000 0.957 35 T CB -0.204 68.751 68.868 0.145 0.000 1.047 35 T HN 0.208 nan 8.240 nan 0.000 0.511 36 G N 1.592 110.385 108.800 -0.012 0.000 2.184 36 G HA2 -0.243 3.720 3.960 0.004 0.000 0.264 36 G HA3 -0.243 3.720 3.960 0.004 0.000 0.264 36 G C -0.059 174.869 174.900 0.048 0.000 0.975 36 G CA 0.156 45.261 45.100 0.009 0.000 0.642 36 G HN 0.598 nan 8.290 nan 0.000 0.536 37 E N 0.181 120.427 120.200 0.077 0.000 2.392 37 E HA 0.359 4.712 4.350 0.004 0.000 0.264 37 E C 0.834 177.497 176.600 0.105 0.000 1.024 37 E CA 0.039 56.480 56.400 0.068 0.000 0.903 37 E CB 0.907 30.616 29.700 0.015 0.000 0.963 37 E HN 0.470 nan 8.360 nan 0.000 0.432 38 I N 2.605 123.229 120.570 0.091 0.000 2.392 38 I HA 0.236 4.409 4.170 0.004 0.000 0.295 38 I C 0.357 176.556 176.117 0.137 0.000 0.985 38 I CA -0.749 60.617 61.300 0.111 0.000 1.221 38 I CB 1.361 39.413 38.000 0.086 0.000 1.366 38 I HN 0.225 nan 8.210 nan 0.000 0.467 39 V N 2.520 122.524 119.914 0.151 0.000 3.167 39 V HA 0.926 5.049 4.120 0.004 0.000 0.310 39 V C -0.624 175.536 176.094 0.111 0.000 1.207 39 V CA -0.860 61.552 62.300 0.187 0.000 1.059 39 V CB 1.738 33.683 31.823 0.204 0.000 1.079 39 V HN 0.757 nan 8.190 nan 0.000 0.446 40 A N 1.683 124.572 122.820 0.114 0.000 2.330 40 A HA 0.914 5.237 4.320 0.004 0.000 0.327 40 A C -0.658 176.956 177.584 0.051 0.000 1.155 40 A CA -0.684 51.393 52.037 0.067 0.000 0.803 40 A CB 0.707 19.748 19.000 0.068 0.000 1.208 40 A HN 0.907 nan 8.150 nan 0.000 0.477 41 I N 2.477 123.078 120.570 0.052 0.000 2.410 41 I HA 0.263 4.436 4.170 0.004 0.000 0.286 41 I C -0.205 176.080 176.117 0.281 0.000 1.009 41 I CA -0.393 60.976 61.300 0.116 0.000 1.111 41 I CB 1.866 39.903 38.000 0.061 0.000 1.262 41 I HN 0.592 nan 8.210 nan 0.000 0.443 42 K N 6.166 126.691 120.400 0.208 0.000 2.227 42 K HA 0.321 4.644 4.320 0.004 0.000 0.280 42 K C -0.346 176.301 176.600 0.078 0.000 1.041 42 K CA -0.611 55.785 56.287 0.181 0.000 0.905 42 K CB 1.700 34.253 32.500 0.089 0.000 1.068 42 K HN 0.429 nan 8.250 nan 0.000 0.470 43 K N 5.452 125.819 120.400 -0.054 0.000 2.293 43 K HA 0.323 4.646 4.320 0.004 0.000 0.267 43 K C -0.956 175.436 176.600 -0.347 0.000 1.010 43 K CA -0.421 55.575 56.287 -0.486 0.000 0.875 43 K CB 0.541 32.525 32.500 -0.859 0.000 1.106 43 K HN 0.510 nan 8.250 nan 0.000 0.450 44 I N 3.227 123.563 120.570 -0.390 0.000 2.530 44 I HA 0.242 4.414 4.170 0.004 0.000 0.297 44 I C -0.329 175.542 176.117 -0.410 0.000 1.011 44 I CA -0.680 60.445 61.300 -0.292 0.000 1.107 44 I CB 2.101 39.986 38.000 -0.191 0.000 1.285 44 I HN 0.568 nan 8.210 nan 0.000 0.436 45 E N 6.674 126.644 120.200 -0.384 0.000 3.037 45 E HA 0.192 4.545 4.350 0.004 0.000 0.220 45 E C -2.024 174.317 176.600 -0.432 0.000 1.142 45 E CA -1.284 54.875 56.400 -0.402 0.000 0.888 45 E CB 1.172 30.699 29.700 -0.288 0.000 1.329 45 E HN 0.412 nan 8.360 nan 0.000 0.409 46 P HA 0.002 nan 4.420 nan 0.000 0.251 46 P C 0.555 177.550 177.300 -0.509 0.000 1.223 46 P CA 0.247 63.019 63.100 -0.547 0.000 0.796 46 P CB 0.139 31.486 31.700 -0.588 0.000 1.068 47 F N 1.932 121.782 119.950 -0.165 0.000 2.802 47 F HA 0.001 4.530 4.527 0.004 0.000 0.300 47 F C 1.367 177.106 175.800 -0.100 0.000 1.168 47 F CA 0.560 58.470 58.000 -0.150 0.000 1.433 47 F CB -0.805 38.061 39.000 -0.223 0.000 1.115 47 F HN 0.057 nan 8.300 nan 0.000 0.582 48 D N -0.818 119.589 120.400 0.011 0.000 2.431 48 D HA 0.056 4.699 4.640 0.004 0.000 0.213 48 D C 0.030 176.332 176.300 0.002 0.000 1.130 48 D CA 0.044 54.048 54.000 0.007 0.000 0.834 48 D CB -0.267 40.520 40.800 -0.022 0.000 0.985 48 D HN 0.136 nan 8.370 nan 0.000 0.504 49 K N 1.068 121.472 120.400 0.007 0.000 2.687 49 K HA 0.266 4.589 4.320 0.004 0.000 0.197 49 K C -2.263 174.392 176.600 0.091 0.000 1.049 49 K CA -1.682 54.649 56.287 0.073 0.000 1.030 49 K CB 2.445 35.005 32.500 0.100 0.000 1.261 49 K HN -0.257 nan 8.250 nan 0.000 0.565 50 P HA -0.261 nan 4.420 nan 0.000 0.217 50 P C 1.243 178.540 177.300 -0.005 0.000 1.162 50 P CA 0.834 63.954 63.100 0.034 0.000 0.901 50 P CB 0.277 31.996 31.700 0.032 0.000 0.793 51 L N -1.840 119.366 121.223 -0.028 0.000 2.042 51 L HA -0.141 4.202 4.340 0.004 0.000 0.210 51 L C 2.243 178.957 176.870 -0.260 0.000 1.076 51 L CA 1.806 56.555 54.840 -0.151 0.000 0.749 51 L CB -1.459 40.463 42.059 -0.228 0.000 0.893 51 L HN -0.119 nan 8.230 nan 0.000 0.432 52 F N -1.097 118.815 119.950 -0.064 0.000 2.325 52 F HA -0.031 4.499 4.527 0.005 0.000 0.299 52 F C 2.357 178.081 175.800 -0.127 0.000 1.090 52 F CA 0.829 58.779 58.000 -0.083 0.000 1.392 52 F CB -0.745 38.205 39.000 -0.083 0.000 1.053 52 F HN 0.137 nan 8.300 nan 0.000 0.521 53 A N 0.151 122.971 122.820 -0.000 0.000 1.898 53 A HA -0.116 4.206 4.320 0.004 0.000 0.216 53 A C 2.234 179.750 177.584 -0.113 0.000 1.181 53 A CA 1.204 53.189 52.037 -0.086 0.000 0.620 53 A CB -0.923 18.055 19.000 -0.036 0.000 0.819 53 A HN 0.362 nan 8.150 nan 0.000 0.442 54 L N -1.114 120.022 121.223 -0.145 0.000 2.056 54 L HA -0.165 4.178 4.340 0.004 0.000 0.207 54 L C 2.903 179.636 176.870 -0.228 0.000 1.078 54 L CA 1.344 56.030 54.840 -0.256 0.000 0.749 54 L CB -0.424 41.499 42.059 -0.226 0.000 0.901 54 L HN 0.410 nan 8.230 nan 0.000 0.433 55 R N -0.997 119.408 120.500 -0.158 0.000 2.092 55 R HA -0.121 4.222 4.340 0.004 0.000 0.231 55 R C 2.189 178.449 176.300 -0.066 0.000 1.119 55 R CA 1.751 57.782 56.100 -0.115 0.000 0.970 55 R CB -0.478 29.743 30.300 -0.132 0.000 0.864 55 R HN 0.306 nan 8.270 nan 0.000 0.440 56 T N 1.719 116.241 114.554 -0.054 0.000 2.746 56 T HA -0.123 4.229 4.350 0.004 0.000 0.267 56 T C 1.700 176.375 174.700 -0.041 0.000 1.039 56 T CA 1.042 63.120 62.100 -0.037 0.000 1.142 56 T CB -0.183 68.652 68.868 -0.055 0.000 0.866 56 T HN 0.084 nan 8.240 nan 0.000 0.444 57 L N 1.404 122.568 121.223 -0.099 0.000 2.046 57 L HA -0.041 4.302 4.340 0.004 0.000 0.208 57 L C 2.422 179.259 176.870 -0.055 0.000 1.077 57 L CA 1.724 56.498 54.840 -0.110 0.000 0.747 57 L CB -0.436 41.447 42.059 -0.293 0.000 0.896 57 L HN 0.079 nan 8.230 nan 0.000 0.432 58 R N -0.577 119.856 120.500 -0.112 0.000 2.081 58 R HA -0.207 4.135 4.340 0.004 0.000 0.235 58 R C 2.227 178.654 176.300 0.212 0.000 1.131 58 R CA 1.529 57.616 56.100 -0.021 0.000 0.960 58 R CB -0.420 29.800 30.300 -0.132 0.000 0.856 58 R HN 0.453 nan 8.270 nan 0.000 0.436 59 E N 1.211 121.494 120.200 0.139 0.000 2.051 59 E HA -0.153 4.200 4.350 0.004 0.000 0.192 59 E C 1.818 178.501 176.600 0.137 0.000 0.991 59 E CA 1.213 57.718 56.400 0.175 0.000 0.799 59 E CB -0.120 29.649 29.700 0.115 0.000 0.748 59 E HN 0.250 nan 8.360 nan 0.000 0.449 60 I N 0.480 121.108 120.570 0.097 0.000 2.179 60 I HA -0.309 3.863 4.170 0.004 0.000 0.242 60 I C 2.353 178.546 176.117 0.127 0.000 1.088 60 I CA 1.439 62.791 61.300 0.086 0.000 1.357 60 I CB -0.260 37.775 38.000 0.057 0.000 1.051 60 I HN 0.102 nan 8.210 nan 0.000 0.409 61 K N 0.636 121.136 120.400 0.167 0.000 2.063 61 K HA -0.159 4.163 4.320 0.004 0.000 0.208 61 K C 2.079 178.914 176.600 0.393 0.000 1.048 61 K CA 1.477 57.892 56.287 0.214 0.000 0.928 61 K CB -0.192 32.372 32.500 0.108 0.000 0.713 61 K HN 0.292 nan 8.250 nan 0.000 0.442 62 I N 1.089 121.876 120.570 0.362 0.000 2.202 62 I HA -0.262 3.910 4.170 0.004 0.000 0.242 62 I C 2.142 178.371 176.117 0.186 0.000 1.091 62 I CA 1.098 62.542 61.300 0.241 0.000 1.368 62 I CB -0.157 37.761 38.000 -0.136 0.000 1.058 62 I HN 0.113 nan 8.210 nan 0.000 0.410 63 L N 0.282 121.557 121.223 0.087 0.000 2.083 63 L HA -0.202 4.141 4.340 0.004 0.000 0.209 63 L C 2.414 179.355 176.870 0.117 0.000 1.083 63 L CA 1.412 56.307 54.840 0.091 0.000 0.752 63 L CB -0.626 41.472 42.059 0.066 0.000 0.899 63 L HN 0.199 nan 8.230 nan 0.000 0.433 64 K N -0.928 119.547 120.400 0.126 0.000 2.211 64 K HA -0.202 4.120 4.320 0.004 0.000 0.203 64 K C 2.044 178.699 176.600 0.091 0.000 1.050 64 K CA 1.119 57.465 56.287 0.099 0.000 0.945 64 K CB -0.127 32.434 32.500 0.101 0.000 0.732 64 K HN 0.296 nan 8.250 nan 0.000 0.451 65 H N -0.452 118.632 119.070 0.023 0.000 2.372 65 H HA 0.040 4.599 4.556 0.004 0.000 0.301 65 H C -0.138 174.999 175.328 -0.318 0.000 1.065 65 H CA 0.894 56.843 56.048 -0.165 0.000 1.364 65 H CB 0.157 29.723 29.762 -0.327 0.000 1.406 65 H HN -0.105 nan 8.280 nan 0.000 0.521 66 F N 1.067 120.996 119.950 -0.035 0.000 2.375 66 F HA 0.319 4.849 4.527 0.004 0.000 0.333 66 F C 0.295 176.068 175.800 -0.045 0.000 1.104 66 F CA -0.199 57.758 58.000 -0.071 0.000 1.149 66 F CB 1.126 40.114 39.000 -0.019 0.000 1.190 66 F HN -0.054 nan 8.300 nan 0.000 0.533 67 K N 2.851 123.351 120.400 0.166 0.000 2.687 67 K HA 0.192 4.515 4.320 0.004 0.000 0.197 67 K C -1.245 175.473 176.600 0.195 0.000 1.049 67 K CA -0.431 55.928 56.287 0.119 0.000 1.030 67 K CB 0.903 33.422 32.500 0.032 0.000 1.261 67 K HN 0.612 nan 8.250 nan 0.000 0.565 68 H N 0.935 120.064 119.070 0.099 0.000 2.851 68 H HA 0.148 4.707 4.556 0.004 0.000 0.372 68 H C 0.004 175.357 175.328 0.041 0.000 1.158 68 H CA -0.333 55.760 56.048 0.075 0.000 1.159 68 H CB 1.856 31.670 29.762 0.086 0.000 1.757 68 H HN 0.332 nan 8.280 nan 0.000 0.546 69 E N 1.882 121.977 120.200 -0.175 0.000 2.265 69 E HA -0.111 4.241 4.350 0.004 0.000 0.196 69 E C 0.298 176.940 176.600 0.070 0.000 0.996 69 E CA 1.193 57.564 56.400 -0.049 0.000 0.832 69 E CB 0.098 29.730 29.700 -0.112 0.000 0.756 69 E HN 0.534 nan 8.360 nan 0.000 0.491 70 N N -0.083 118.776 118.700 0.266 0.000 2.273 70 N HA 0.265 5.007 4.740 0.004 0.000 0.231 70 N C -0.825 174.757 175.510 0.120 0.000 1.134 70 N CA -0.024 53.131 53.050 0.174 0.000 0.856 70 N CB 0.791 39.360 38.487 0.136 0.000 1.068 70 N HN 0.008 nan 8.380 nan 0.000 0.510 71 I N 0.896 121.552 120.570 0.143 0.000 2.569 71 I HA 0.284 4.457 4.170 0.004 0.000 0.290 71 I C -0.324 175.849 176.117 0.093 0.000 1.088 71 I CA -1.026 60.332 61.300 0.097 0.000 1.047 71 I CB 2.054 40.067 38.000 0.022 0.000 1.237 71 I HN -0.105 nan 8.210 nan 0.000 0.421 72 I N 4.264 124.887 120.570 0.089 0.000 2.906 72 I HA -0.067 4.106 4.170 0.004 0.000 0.302 72 I C 0.688 176.797 176.117 -0.013 0.000 1.220 72 I CA 0.993 62.312 61.300 0.032 0.000 1.441 72 I CB 0.004 38.028 38.000 0.040 0.000 1.336 72 I HN 0.596 nan 8.210 nan 0.000 0.565 73 T N 7.921 122.408 114.554 -0.111 0.000 2.806 73 T HA 0.440 4.792 4.350 0.004 0.000 0.290 73 T C 0.202 174.665 174.700 -0.395 0.000 0.966 73 T CA -0.350 61.619 62.100 -0.218 0.000 1.060 73 T CB 1.347 70.040 68.868 -0.293 0.000 0.927 73 T HN 0.440 nan 8.240 nan 0.000 0.485 74 I N 2.854 123.261 120.570 -0.270 0.000 2.359 74 I HA 0.360 4.533 4.170 0.004 0.000 0.294 74 I C -0.223 175.765 176.117 -0.215 0.000 0.987 74 I CA -0.749 60.413 61.300 -0.230 0.000 1.225 74 I CB 0.840 38.806 38.000 -0.057 0.000 1.366 74 I HN 0.559 nan 8.210 nan 0.000 0.466 75 F N 4.998 124.972 119.950 0.039 0.000 2.317 75 F HA 0.308 4.837 4.527 0.005 0.000 0.290 75 F C 0.771 176.589 175.800 0.030 0.000 1.075 75 F CA -0.095 57.925 58.000 0.034 0.000 1.380 75 F CB -0.289 38.733 39.000 0.037 0.000 1.093 75 F HN 0.502 nan 8.300 nan 0.000 0.524 76 N N -1.498 117.333 118.700 0.218 0.000 3.348 76 N HA 0.404 5.146 4.740 0.004 0.000 0.233 76 N C -1.931 173.634 175.510 0.090 0.000 1.440 76 N CA -0.489 52.639 53.050 0.131 0.000 0.887 76 N CB 1.079 39.651 38.487 0.142 0.000 1.410 76 N HN -0.123 nan 8.380 nan 0.000 0.502 77 I N 1.167 121.763 120.570 0.044 0.000 2.499 77 I HA 0.304 4.477 4.170 0.004 0.000 0.288 77 I C -0.039 176.080 176.117 0.002 0.000 1.048 77 I CA -0.723 60.593 61.300 0.027 0.000 1.062 77 I CB 2.055 40.043 38.000 -0.021 0.000 1.238 77 I HN 0.491 nan 8.210 nan 0.000 0.426 78 Q N 6.355 126.198 119.800 0.071 0.000 2.286 78 Q HA 0.072 4.415 4.340 0.004 0.000 0.290 78 Q C -0.273 175.683 176.000 -0.073 0.000 1.049 78 Q CA -0.098 55.742 55.803 0.061 0.000 0.923 78 Q CB 0.714 29.558 28.738 0.177 0.000 1.183 78 Q HN 0.567 nan 8.270 nan 0.000 0.383 79 R N 4.746 125.163 120.500 -0.139 0.000 2.221 79 R HA 0.499 4.841 4.340 0.004 0.000 0.327 79 R C -2.402 173.822 176.300 -0.126 0.000 1.033 79 R CA -1.729 54.156 56.100 -0.358 0.000 0.887 79 R CB 0.387 30.483 30.300 -0.340 0.000 1.057 79 R HN 0.371 nan 8.270 nan 0.000 0.455 80 P HA 0.040 nan 4.420 nan 0.000 0.274 80 P C -0.614 176.800 177.300 0.190 0.000 1.237 80 P CA -0.320 62.806 63.100 0.044 0.000 0.793 80 P CB 0.859 32.524 31.700 -0.058 0.000 0.977 81 D N -1.325 119.210 120.400 0.225 0.000 2.346 81 D HA 0.022 4.665 4.640 0.004 0.000 0.206 81 D C 0.291 176.765 176.300 0.289 0.000 1.001 81 D CA 0.134 54.268 54.000 0.223 0.000 0.871 81 D CB -0.074 40.820 40.800 0.157 0.000 0.943 81 D HN 0.328 nan 8.370 nan 0.000 0.518 82 S N -1.537 114.384 115.700 0.369 0.000 2.543 82 S HA 0.327 4.799 4.470 0.004 0.000 0.271 82 S C -0.195 174.610 174.600 0.343 0.000 1.148 82 S CA -0.956 57.441 58.200 0.329 0.000 0.914 82 S CB 0.491 63.803 63.200 0.186 0.000 1.096 82 S HN -0.046 nan 8.310 nan 0.000 0.471 83 F N 2.998 122.870 119.950 -0.130 0.000 2.171 83 F HA 0.042 4.571 4.527 0.004 0.000 0.300 83 F C 2.202 177.961 175.800 -0.068 0.000 1.090 83 F CA 2.299 60.049 58.000 -0.418 0.000 1.293 83 F CB -0.101 38.363 39.000 -0.894 0.000 1.013 83 F HN 0.855 nan 8.300 nan 0.000 0.486 84 E N 0.918 121.145 120.200 0.046 0.000 2.058 84 E HA -0.244 4.108 4.350 0.004 0.000 0.194 84 E C 0.863 177.451 176.600 -0.020 0.000 0.997 84 E CA 2.072 58.473 56.400 0.003 0.000 0.801 84 E CB -0.667 29.062 29.700 0.048 0.000 0.746 84 E HN 0.619 nan 8.360 nan 0.000 0.450 85 N N -0.483 118.257 118.700 0.067 0.000 2.320 85 N HA 0.071 4.814 4.740 0.004 0.000 0.237 85 N C -0.870 174.755 175.510 0.192 0.000 1.129 85 N CA -0.423 52.684 53.050 0.095 0.000 0.854 85 N CB 0.147 38.701 38.487 0.111 0.000 1.083 85 N HN 0.026 nan 8.380 nan 0.000 0.504 86 F N 2.065 121.987 119.950 -0.047 0.000 2.423 86 F HA 0.328 4.857 4.527 0.004 0.000 0.356 86 F C 0.397 176.223 175.800 0.044 0.000 1.170 86 F CA -0.862 57.161 58.000 0.038 0.000 1.163 86 F CB 0.081 39.092 39.000 0.018 0.000 1.318 86 F HN 0.034 nan 8.300 nan 0.000 0.569 87 N N 3.596 122.348 118.700 0.086 0.000 2.211 87 N HA 0.050 4.793 4.740 0.004 0.000 0.216 87 N C -0.654 174.810 175.510 -0.077 0.000 1.240 87 N CA 0.119 53.181 53.050 0.021 0.000 0.895 87 N CB 0.734 39.233 38.487 0.021 0.000 1.102 87 N HN 0.543 nan 8.380 nan 0.000 0.498 88 E N 0.322 120.491 120.200 -0.052 0.000 2.288 88 E HA 0.549 4.901 4.350 0.004 0.000 0.268 88 E C -1.047 175.455 176.600 -0.163 0.000 0.885 88 E CA -0.665 55.592 56.400 -0.238 0.000 0.767 88 E CB 3.147 32.667 29.700 -0.300 0.000 1.220 88 E HN -0.257 nan 8.360 nan 0.000 0.427 89 V N 2.916 122.617 119.914 -0.355 0.000 2.409 89 V HA 0.318 4.440 4.120 0.004 0.000 0.291 89 V C -1.362 174.519 176.094 -0.355 0.000 1.020 89 V CA -0.760 61.457 62.300 -0.139 0.000 0.848 89 V CB 0.562 32.330 31.823 -0.091 0.000 0.990 89 V HN 0.601 nan 8.190 nan 0.000 0.430 90 Y N 4.993 125.309 120.300 0.026 0.000 2.334 90 Y HA 0.603 5.155 4.550 0.004 0.000 0.336 90 Y C 0.216 176.121 175.900 0.009 0.000 0.960 90 Y CA -0.579 57.519 58.100 -0.005 0.000 1.164 90 Y CB 1.426 39.891 38.460 0.008 0.000 1.155 90 Y HN 0.442 nan 8.280 nan 0.000 0.478 91 I N 5.456 126.101 120.570 0.125 0.000 2.354 91 I HA 0.365 4.538 4.170 0.004 0.000 0.292 91 I C -0.531 175.636 176.117 0.084 0.000 0.989 91 I CA -0.626 60.724 61.300 0.083 0.000 1.188 91 I CB 1.301 39.322 38.000 0.036 0.000 1.342 91 I HN 0.463 nan 8.210 nan 0.000 0.457 92 I N 7.176 127.795 120.570 0.081 0.000 2.312 92 I HA 0.266 4.438 4.170 0.004 0.000 0.290 92 I C 0.045 176.247 176.117 0.141 0.000 1.008 92 I CA -0.284 61.070 61.300 0.089 0.000 1.226 92 I CB 0.885 38.945 38.000 0.100 0.000 1.371 92 I HN 0.654 nan 8.210 nan 0.000 0.468 93 Q N 5.558 125.416 119.800 0.097 0.000 2.683 93 Q HA 0.473 4.816 4.340 0.004 0.000 0.302 93 Q C -0.993 174.981 176.000 -0.044 0.000 1.042 93 Q CA -1.106 54.633 55.803 -0.107 0.000 0.773 93 Q CB 1.591 30.265 28.738 -0.106 0.000 1.508 93 Q HN 0.610 nan 8.270 nan 0.000 0.459 94 E N 0.895 120.917 120.200 -0.297 0.000 2.373 94 E HA 0.260 4.613 4.350 0.004 0.000 0.267 94 E C -0.910 175.727 176.600 0.062 0.000 1.032 94 E CA -0.718 55.686 56.400 0.007 0.000 0.889 94 E CB 0.764 30.416 29.700 -0.080 0.000 0.984 94 E HN 0.459 nan 8.360 nan 0.000 0.425 95 L N 4.189 125.488 121.223 0.127 0.000 2.290 95 L HA 0.278 4.621 4.340 0.004 0.000 0.284 95 L C -0.844 176.067 176.870 0.069 0.000 1.078 95 L CA -0.169 54.723 54.840 0.087 0.000 0.815 95 L CB 0.949 43.066 42.059 0.097 0.000 1.162 95 L HN 0.670 nan 8.230 nan 0.000 0.435 96 M N 3.886 123.514 119.600 0.046 0.000 2.472 96 M HA 0.331 4.813 4.480 0.004 0.000 0.331 96 M C 0.856 177.178 176.300 0.036 0.000 1.170 96 M CA -0.526 54.796 55.300 0.038 0.000 1.009 96 M CB 1.818 34.429 32.600 0.018 0.000 1.672 96 M HN 0.584 nan 8.290 nan 0.000 0.453 97 Q N 0.461 120.284 119.800 0.039 0.000 2.046 97 Q HA -0.015 4.327 4.340 0.004 0.000 0.200 97 Q C 1.072 177.086 176.000 0.024 0.000 0.975 97 Q CA 1.392 57.216 55.803 0.036 0.000 0.836 97 Q CB 0.069 28.834 28.738 0.044 0.000 0.896 97 Q HN 0.867 nan 8.270 nan 0.000 0.428 98 T N -0.632 113.929 114.554 0.011 0.000 2.627 98 T HA 0.340 4.692 4.350 0.004 0.000 0.294 98 T C -1.947 172.736 174.700 -0.029 0.000 1.230 98 T CA -0.110 61.988 62.100 -0.003 0.000 1.084 98 T CB 1.283 70.147 68.868 -0.007 0.000 1.693 98 T HN 0.273 nan 8.240 nan 0.000 0.465 99 D N -0.271 120.100 120.400 -0.048 0.000 2.596 99 D HA 0.415 5.058 4.640 0.004 0.000 0.262 99 D C 0.519 176.740 176.300 -0.133 0.000 1.210 99 D CA -0.778 53.171 54.000 -0.084 0.000 0.873 99 D CB 0.492 41.263 40.800 -0.049 0.000 1.408 99 D HN 0.373 nan 8.370 nan 0.000 0.441 100 L N 0.419 121.523 121.223 -0.198 0.000 2.191 100 L HA -0.107 4.235 4.340 0.004 0.000 0.212 100 L C 1.962 178.747 176.870 -0.143 0.000 1.103 100 L CA 1.787 56.467 54.840 -0.267 0.000 0.769 100 L CB -0.935 40.927 42.059 -0.328 0.000 0.908 100 L HN 0.722 nan 8.230 nan 0.000 0.438 101 H N -0.008 118.980 119.070 -0.137 0.000 2.293 101 H HA -0.122 4.436 4.556 0.004 0.000 0.300 101 H C 2.073 177.369 175.328 -0.052 0.000 1.082 101 H CA 1.716 57.721 56.048 -0.073 0.000 1.308 101 H CB 0.250 29.980 29.762 -0.052 0.000 1.375 101 H HN 0.317 nan 8.280 nan 0.000 0.495 102 R N 0.228 120.659 120.500 -0.115 0.000 2.096 102 R HA -0.072 4.270 4.340 0.004 0.000 0.235 102 R C 2.527 178.738 176.300 -0.148 0.000 1.127 102 R CA 1.170 57.187 56.100 -0.139 0.000 0.968 102 R CB -0.430 29.854 30.300 -0.027 0.000 0.861 102 R HN 0.217 nan 8.270 nan 0.000 0.440 103 V N 1.768 121.596 119.914 -0.144 0.000 2.358 103 V HA -0.185 3.937 4.120 0.004 0.000 0.246 103 V C 2.349 178.369 176.094 -0.123 0.000 1.047 103 V CA 1.535 63.756 62.300 -0.132 0.000 1.035 103 V CB -0.347 31.363 31.823 -0.189 0.000 0.658 103 V HN 0.230 nan 8.190 nan 0.000 0.452 104 I N 0.004 120.486 120.570 -0.146 0.000 2.493 104 I HA -0.172 4.001 4.170 0.004 0.000 0.254 104 I C 2.262 178.315 176.117 -0.107 0.000 1.160 104 I CA 1.309 62.547 61.300 -0.103 0.000 1.445 104 I CB -0.259 37.689 38.000 -0.085 0.000 1.086 104 I HN 0.254 nan 8.210 nan 0.000 0.433 105 S N -0.503 115.092 115.700 -0.174 0.000 2.496 105 S HA -0.057 4.416 4.470 0.004 0.000 0.224 105 S C 1.745 176.293 174.600 -0.086 0.000 0.996 105 S CA 1.449 59.559 58.200 -0.150 0.000 0.927 105 S CB -0.062 62.989 63.200 -0.247 0.000 0.774 105 S HN 0.647 nan 8.310 nan 0.000 0.524 106 T N -2.147 112.361 114.554 -0.077 0.000 2.986 106 T HA 0.237 4.590 4.350 0.004 0.000 0.264 106 T C 0.199 174.879 174.700 -0.032 0.000 0.964 106 T CA -0.383 61.691 62.100 -0.045 0.000 0.895 106 T CB 0.285 69.130 68.868 -0.038 0.000 1.163 106 T HN -0.017 nan 8.240 nan 0.000 0.517 107 Q N 1.015 120.790 119.800 -0.041 0.000 2.266 107 Q HA 0.696 5.038 4.340 0.004 0.000 0.261 107 Q C -0.435 175.545 176.000 -0.033 0.000 0.985 107 Q CA -0.577 55.202 55.803 -0.040 0.000 0.873 107 Q CB 1.489 30.188 28.738 -0.064 0.000 1.306 107 Q HN 0.569 nan 8.270 nan 0.000 0.447 108 M N 3.070 122.657 119.600 -0.022 0.000 2.108 108 M HA 0.416 4.899 4.480 0.004 0.000 0.347 108 M C -0.504 175.786 176.300 -0.016 0.000 1.326 108 M CA 0.033 55.336 55.300 0.004 0.000 1.126 108 M CB -0.697 31.919 32.600 0.025 0.000 1.606 108 M HN 0.530 nan 8.290 nan 0.000 0.462 109 L N 4.093 125.322 121.223 0.010 0.000 2.309 109 L HA 0.666 5.009 4.340 0.004 0.000 0.282 109 L C 0.977 177.957 176.870 0.184 0.000 1.036 109 L CA -0.883 53.970 54.840 0.022 0.000 0.806 109 L CB 1.787 43.887 42.059 0.068 0.000 1.220 109 L HN 0.980 nan 8.230 nan 0.000 0.429 110 S N -0.496 115.411 115.700 0.346 0.000 2.669 110 S HA 0.114 4.586 4.470 0.004 0.000 0.270 110 S C 0.541 175.287 174.600 0.243 0.000 1.225 110 S CA -0.608 57.742 58.200 0.251 0.000 0.991 110 S CB 1.676 64.998 63.200 0.205 0.000 0.987 110 S HN 0.716 nan 8.310 nan 0.000 0.552 111 D N 0.212 120.730 120.400 0.197 0.000 2.218 111 D HA -0.153 4.490 4.640 0.004 0.000 0.204 111 D C 1.348 177.757 176.300 0.182 0.000 0.976 111 D CA 1.568 55.713 54.000 0.243 0.000 0.853 111 D CB -0.272 40.657 40.800 0.216 0.000 0.939 111 D HN 0.740 nan 8.370 nan 0.000 0.481 112 D N -1.752 118.704 120.400 0.094 0.000 2.144 112 D HA -0.139 4.504 4.640 0.004 0.000 0.200 112 D C 1.708 178.010 176.300 0.002 0.000 0.978 112 D CA 1.129 55.144 54.000 0.025 0.000 0.833 112 D CB -0.033 40.727 40.800 -0.065 0.000 0.961 112 D HN 0.359 nan 8.370 nan 0.000 0.470 113 H N -0.559 118.499 119.070 -0.021 0.000 2.321 113 H HA -0.028 4.531 4.556 0.004 0.000 0.300 113 H C 2.112 177.367 175.328 -0.122 0.000 1.087 113 H CA 1.565 57.512 56.048 -0.168 0.000 1.319 113 H CB 0.033 29.776 29.762 -0.031 0.000 1.379 113 H HN 0.181 nan 8.280 nan 0.000 0.501 114 I N 0.393 121.110 120.570 0.245 0.000 2.163 114 I HA -0.318 3.854 4.170 0.004 0.000 0.243 114 I C 2.244 178.480 176.117 0.197 0.000 1.085 114 I CA 1.403 62.862 61.300 0.266 0.000 1.347 114 I CB -0.360 37.834 38.000 0.323 0.000 1.044 114 I HN 0.378 nan 8.210 nan 0.000 0.408 115 Q N -0.258 119.612 119.800 0.118 0.000 2.061 115 Q HA -0.267 4.076 4.340 0.004 0.000 0.204 115 Q C 2.259 178.293 176.000 0.058 0.000 0.984 115 Q CA 2.028 57.818 55.803 -0.021 0.000 0.846 115 Q CB -0.381 28.285 28.738 -0.121 0.000 0.902 115 Q HN 0.460 nan 8.270 nan 0.000 0.421 116 Y N 0.124 120.264 120.300 -0.267 0.000 2.165 116 Y HA -0.249 4.304 4.550 0.004 0.000 0.286 116 Y C 1.690 177.443 175.900 -0.244 0.000 1.155 116 Y CA 1.250 58.973 58.100 -0.629 0.000 1.164 116 Y CB -0.211 37.746 38.460 -0.838 0.000 0.978 116 Y HN 0.051 nan 8.280 nan 0.000 0.513 117 F N -1.085 118.821 119.950 -0.073 0.000 2.163 117 F HA -0.123 4.406 4.527 0.004 0.000 0.297 117 F C 2.325 178.044 175.800 -0.134 0.000 1.094 117 F CA 0.964 58.876 58.000 -0.147 0.000 1.290 117 F CB -1.220 37.747 39.000 -0.055 0.000 1.017 117 F HN 0.068 nan 8.300 nan 0.000 0.483 118 I N -0.996 119.653 120.570 0.132 0.000 2.439 118 I HA -0.264 3.908 4.170 0.004 0.000 0.251 118 I C 2.321 178.453 176.117 0.025 0.000 1.139 118 I CA 1.097 62.425 61.300 0.048 0.000 1.438 118 I CB -0.749 37.287 38.000 0.061 0.000 1.085 118 I HN 0.186 nan 8.210 nan 0.000 0.427 119 Y N 1.130 121.401 120.300 -0.049 0.000 2.145 119 Y HA -0.291 4.261 4.550 0.004 0.000 0.286 119 Y C 2.451 178.299 175.900 -0.086 0.000 1.145 119 Y CA 2.079 60.153 58.100 -0.043 0.000 1.148 119 Y CB -0.419 38.019 38.460 -0.036 0.000 0.981 119 Y HN 0.287 nan 8.280 nan 0.000 0.507 120 Q N -0.956 118.705 119.800 -0.230 0.000 2.119 120 Q HA -0.142 4.201 4.340 0.004 0.000 0.201 120 Q C 2.120 177.982 176.000 -0.230 0.000 0.972 120 Q CA 1.935 57.569 55.803 -0.283 0.000 0.847 120 Q CB -0.180 28.397 28.738 -0.268 0.000 0.903 120 Q HN 0.446 nan 8.270 nan 0.000 0.433 121 T N 1.453 115.898 114.554 -0.183 0.000 2.674 121 T HA -0.111 4.241 4.350 0.004 0.000 0.265 121 T C 1.854 176.428 174.700 -0.210 0.000 1.039 121 T CA 0.955 62.946 62.100 -0.181 0.000 1.150 121 T CB -0.217 68.558 68.868 -0.155 0.000 0.864 121 T HN 0.172 nan 8.240 nan 0.000 0.427 122 L N 0.416 121.512 121.223 -0.213 0.000 2.131 122 L HA -0.023 4.320 4.340 0.004 0.000 0.210 122 L C 2.797 179.520 176.870 -0.245 0.000 1.092 122 L CA 1.112 55.825 54.840 -0.211 0.000 0.759 122 L CB -0.444 41.522 42.059 -0.155 0.000 0.903 122 L HN 0.143 nan 8.230 nan 0.000 0.435 123 R N 0.237 120.545 120.500 -0.320 0.000 2.092 123 R HA -0.153 4.190 4.340 0.004 0.000 0.231 123 R C 2.340 178.559 176.300 -0.134 0.000 1.119 123 R CA 1.327 57.288 56.100 -0.233 0.000 0.970 123 R CB -0.167 29.942 30.300 -0.317 0.000 0.864 123 R HN 0.341 nan 8.270 nan 0.000 0.440 124 A N 0.072 122.783 122.820 -0.182 0.000 1.873 124 A HA -0.075 4.248 4.320 0.004 0.000 0.215 124 A C 2.215 179.591 177.584 -0.348 0.000 1.186 124 A CA 1.377 53.221 52.037 -0.322 0.000 0.616 124 A CB -0.505 18.363 19.000 -0.220 0.000 0.823 124 A HN 0.205 nan 8.150 nan 0.000 0.442 125 V N 0.551 120.277 119.914 -0.314 0.000 2.332 125 V HA -0.300 3.823 4.120 0.004 0.000 0.248 125 V C 2.542 178.371 176.094 -0.441 0.000 1.055 125 V CA 2.429 64.468 62.300 -0.435 0.000 1.038 125 V CB -0.702 30.852 31.823 -0.447 0.000 0.651 125 V HN 0.702 nan 8.190 nan 0.000 0.450 126 K N -0.153 120.089 120.400 -0.263 0.000 2.032 126 K HA -0.194 4.129 4.320 0.004 0.000 0.209 126 K C 2.192 178.751 176.600 -0.067 0.000 1.048 126 K CA 1.908 58.121 56.287 -0.122 0.000 0.927 126 K CB -0.365 32.107 32.500 -0.048 0.000 0.712 126 K HN 0.302 nan 8.250 nan 0.000 0.441 127 V N 1.375 121.214 119.914 -0.125 0.000 2.515 127 V HA -0.178 3.944 4.120 0.004 0.000 0.250 127 V C 2.038 178.117 176.094 -0.025 0.000 1.058 127 V CA 1.343 63.607 62.300 -0.060 0.000 1.064 127 V CB -0.155 31.566 31.823 -0.169 0.000 0.675 127 V HN 0.322 nan 8.190 nan 0.000 0.461 128 L N -0.863 120.257 121.223 -0.171 0.000 2.023 128 L HA -0.152 4.190 4.340 0.004 0.000 0.205 128 L C 2.482 179.443 176.870 0.151 0.000 1.073 128 L CA 2.160 56.954 54.840 -0.077 0.000 0.745 128 L CB -0.929 41.073 42.059 -0.095 0.000 0.900 128 L HN 0.402 nan 8.230 nan 0.000 0.435 129 H N -0.720 118.348 119.070 -0.004 0.000 2.387 129 H HA -0.144 4.414 4.556 0.004 0.000 0.299 129 H C 2.189 177.529 175.328 0.020 0.000 1.099 129 H CA 0.677 56.735 56.048 0.016 0.000 1.315 129 H CB -0.109 29.662 29.762 0.015 0.000 1.380 129 H HN 0.434 nan 8.280 nan 0.000 0.513 130 G N -0.571 108.322 108.800 0.156 0.000 2.509 130 G HA2 -0.157 3.805 3.960 0.004 0.000 0.218 130 G HA3 -0.157 3.805 3.960 0.004 0.000 0.218 130 G C 1.332 176.279 174.900 0.078 0.000 1.124 130 G CA 0.644 45.804 45.100 0.100 0.000 0.776 130 G HN 0.245 nan 8.290 nan 0.000 0.547 131 S N 0.641 116.401 115.700 0.100 0.000 2.557 131 S HA 0.136 4.609 4.470 0.004 0.000 0.223 131 S C 0.801 175.382 174.600 -0.032 0.000 0.969 131 S CA -0.284 57.946 58.200 0.051 0.000 0.927 131 S CB 0.129 63.434 63.200 0.174 0.000 0.806 131 S HN 0.441 nan 8.310 nan 0.000 0.489 132 N N 0.485 119.185 118.700 0.001 0.000 2.829 132 N HA -0.121 4.622 4.740 0.004 0.000 0.250 132 N C -0.765 174.725 175.510 -0.032 0.000 1.090 132 N CA 0.457 53.487 53.050 -0.034 0.000 0.781 132 N CB -1.748 36.691 38.487 -0.080 0.000 1.124 132 N HN 0.270 nan 8.380 nan 0.000 0.559 133 V N 1.643 121.579 119.914 0.037 0.000 2.435 133 V HA 0.607 4.729 4.120 0.004 0.000 0.290 133 V C 0.784 176.994 176.094 0.193 0.000 1.030 133 V CA -0.878 61.466 62.300 0.074 0.000 0.881 133 V CB 1.729 33.605 31.823 0.089 0.000 0.983 133 V HN 0.220 nan 8.190 nan 0.000 0.445 134 I N 0.865 121.554 120.570 0.198 0.000 2.509 134 I HA 0.519 4.692 4.170 0.004 0.000 0.293 134 I C 1.047 177.345 176.117 0.301 0.000 1.020 134 I CA -0.616 60.834 61.300 0.250 0.000 1.088 134 I CB 1.670 39.740 38.000 0.116 0.000 1.267 134 I HN 0.601 nan 8.210 nan 0.000 0.430 135 H N 6.265 125.465 119.070 0.217 0.000 2.333 135 H HA 0.055 4.614 4.556 0.004 0.000 0.302 135 H C 0.849 176.225 175.328 0.081 0.000 1.075 135 H CA 2.086 58.209 56.048 0.125 0.000 1.348 135 H CB 0.406 30.139 29.762 -0.048 0.000 1.393 135 H HN 0.824 nan 8.280 nan 0.000 0.509 136 R N -0.632 120.034 120.500 0.276 0.000 3.922 136 R HA -0.185 4.158 4.340 0.004 0.000 0.447 136 R C -0.437 175.969 176.300 0.177 0.000 1.035 136 R CA 1.213 57.415 56.100 0.171 0.000 1.289 136 R CB -1.589 28.770 30.300 0.100 0.000 1.906 136 R HN 0.342 nan 8.270 nan 0.000 0.540 137 D N 0.210 120.818 120.400 0.347 0.000 3.007 137 D HA 0.241 4.883 4.640 0.004 0.000 0.363 137 D C -0.543 175.819 176.300 0.103 0.000 1.474 137 D CA -0.202 53.919 54.000 0.201 0.000 0.767 137 D CB 0.349 41.217 40.800 0.114 0.000 1.227 137 D HN 0.101 nan 8.370 nan 0.000 0.471 138 L N 1.689 122.870 121.223 -0.070 0.000 2.416 138 L HA 0.316 4.659 4.340 0.004 0.000 0.272 138 L C 0.604 177.289 176.870 -0.309 0.000 1.161 138 L CA 0.447 55.066 54.840 -0.369 0.000 0.845 138 L CB 0.501 42.344 42.059 -0.359 0.000 1.119 138 L HN 0.116 nan 8.230 nan 0.000 0.464 139 K N 1.821 121.955 120.400 -0.444 0.000 2.607 139 K HA 0.379 4.702 4.320 0.004 0.000 0.287 139 K C -2.833 173.471 176.600 -0.493 0.000 0.996 139 K CA -1.547 54.297 56.287 -0.738 0.000 0.876 139 K CB 1.222 33.208 32.500 -0.857 0.000 1.496 139 K HN -0.066 nan 8.250 nan 0.000 0.415 140 P HA -0.244 nan 4.420 nan 0.000 0.216 140 P C 1.211 178.414 177.300 -0.162 0.000 1.150 140 P CA 2.043 65.009 63.100 -0.223 0.000 0.843 140 P CB 0.073 31.727 31.700 -0.077 0.000 0.787 141 S N -2.243 113.359 115.700 -0.164 0.000 2.515 141 S HA -0.028 4.445 4.470 0.004 0.000 0.231 141 S C 1.534 176.053 174.600 -0.135 0.000 0.987 141 S CA 0.748 58.877 58.200 -0.119 0.000 0.936 141 S CB -0.902 62.200 63.200 -0.163 0.000 0.766 141 S HN 0.075 nan 8.310 nan 0.000 0.528 142 N N 0.982 119.570 118.700 -0.185 0.000 2.280 142 N HA 0.314 5.057 4.740 0.004 0.000 0.192 142 N C -0.586 174.805 175.510 -0.198 0.000 1.109 142 N CA 0.153 53.094 53.050 -0.182 0.000 0.855 142 N CB 0.210 38.564 38.487 -0.221 0.000 0.974 142 N HN 0.468 nan 8.380 nan 0.000 0.482 143 L N 1.814 122.918 121.223 -0.199 0.000 2.283 143 L HA 0.409 4.752 4.340 0.004 0.000 0.281 143 L C -0.195 176.579 176.870 -0.161 0.000 1.033 143 L CA -0.406 54.316 54.840 -0.196 0.000 0.848 143 L CB 1.036 42.954 42.059 -0.236 0.000 1.226 143 L HN -0.208 nan 8.230 nan 0.000 0.429 144 L N 4.419 125.574 121.223 -0.114 0.000 2.395 144 L HA 0.517 4.860 4.340 0.004 0.000 0.269 144 L C -0.126 176.701 176.870 -0.071 0.000 1.133 144 L CA -0.196 54.597 54.840 -0.078 0.000 0.812 144 L CB 1.231 43.264 42.059 -0.043 0.000 1.125 144 L HN 0.494 nan 8.230 nan 0.000 0.452 145 I N 1.862 122.400 120.570 -0.054 0.000 2.769 145 I HA 0.376 4.549 4.170 0.004 0.000 0.298 145 I C -0.607 175.533 176.117 0.039 0.000 1.128 145 I CA -0.742 60.550 61.300 -0.014 0.000 1.031 145 I CB 2.395 40.341 38.000 -0.090 0.000 1.235 145 I HN 0.566 nan 8.210 nan 0.000 0.423 146 N N 1.316 120.070 118.700 0.089 0.000 2.457 146 N HA 0.344 5.086 4.740 0.004 0.000 0.290 146 N C 0.532 176.117 175.510 0.126 0.000 1.232 146 N CA -0.578 52.528 53.050 0.093 0.000 0.852 146 N CB 1.893 40.435 38.487 0.091 0.000 1.313 146 N HN 0.425 nan 8.380 nan 0.000 0.522 147 S N 0.392 116.155 115.700 0.106 0.000 2.440 147 S HA -0.157 4.316 4.470 0.004 0.000 0.238 147 S C 1.156 175.835 174.600 0.131 0.000 1.010 147 S CA 1.054 59.321 58.200 0.112 0.000 0.972 147 S CB -0.374 62.875 63.200 0.083 0.000 0.774 147 S HN 0.637 nan 8.310 nan 0.000 0.501 148 N N 0.094 118.873 118.700 0.132 0.000 2.322 148 N HA 0.077 4.819 4.740 0.004 0.000 0.194 148 N C 0.288 175.914 175.510 0.193 0.000 1.126 148 N CA 0.213 53.340 53.050 0.128 0.000 0.845 148 N CB -0.853 37.696 38.487 0.102 0.000 0.976 148 N HN 0.294 nan 8.380 nan 0.000 0.475 149 C N -0.725 118.735 119.300 0.267 0.000 4.617 149 C HA -0.154 4.308 4.460 0.004 0.000 0.260 149 C C -0.375 174.849 174.990 0.390 0.000 1.288 149 C CA -0.116 59.153 59.018 0.418 0.000 1.668 149 C CB -2.481 25.471 27.740 0.354 0.000 1.518 149 C HN 0.467 nan 8.230 nan 0.000 0.708 150 D N 0.449 120.998 120.400 0.249 0.000 2.424 150 D HA 0.473 5.116 4.640 0.004 0.000 0.244 150 D C -0.027 176.334 176.300 0.101 0.000 1.134 150 D CA 0.490 54.572 54.000 0.137 0.000 0.881 150 D CB 0.714 41.580 40.800 0.111 0.000 1.191 150 D HN 0.624 nan 8.370 nan 0.000 0.445 151 L N 1.848 123.082 121.223 0.019 0.000 2.362 151 L HA 0.449 4.791 4.340 0.004 0.000 0.275 151 L C -0.980 175.873 176.870 -0.029 0.000 0.998 151 L CA -0.636 54.199 54.840 -0.008 0.000 0.820 151 L CB 1.148 43.202 42.059 -0.009 0.000 1.270 151 L HN 0.167 nan 8.230 nan 0.000 0.415 152 K N 4.434 124.814 120.400 -0.033 0.000 2.482 152 K HA 0.476 4.799 4.320 0.004 0.000 0.251 152 K C -1.282 175.293 176.600 -0.042 0.000 0.936 152 K CA -0.845 55.432 56.287 -0.015 0.000 0.791 152 K CB 2.711 35.219 32.500 0.013 0.000 1.213 152 K HN 0.332 nan 8.250 nan 0.000 0.428 153 V N 2.483 122.373 119.914 -0.039 0.000 2.686 153 V HA 0.202 4.324 4.120 0.004 0.000 0.295 153 V C 0.581 176.680 176.094 0.008 0.000 1.055 153 V CA -0.359 61.889 62.300 -0.087 0.000 1.050 153 V CB 0.485 32.237 31.823 -0.118 0.000 0.984 153 V HN 1.078 nan 8.190 nan 0.000 0.482 154 C N 1.599 120.846 119.300 -0.090 0.000 3.321 154 C HA 0.806 5.269 4.460 0.004 0.000 0.363 154 C C -0.110 174.776 174.990 -0.174 0.000 1.705 154 C CA -0.613 58.399 59.018 -0.010 0.000 1.298 154 C CB 1.150 28.889 27.740 -0.001 0.000 2.086 154 C HN 0.862 nan 8.230 nan 0.000 0.438 155 D N -0.736 119.620 120.400 -0.074 0.000 2.848 155 D HA -0.155 4.487 4.640 0.004 0.000 0.245 155 D C -0.552 175.557 176.300 -0.318 0.000 1.122 155 D CA 0.440 54.368 54.000 -0.118 0.000 0.769 155 D CB -1.388 39.357 40.800 -0.092 0.000 1.025 155 D HN 0.569 nan 8.370 nan 0.000 0.423 156 F N -0.395 119.484 119.950 -0.119 0.000 2.701 156 F HA 0.355 4.884 4.527 0.004 0.000 0.295 156 F C 2.273 177.994 175.800 -0.132 0.000 1.165 156 F CA 0.241 58.110 58.000 -0.219 0.000 1.399 156 F CB 0.340 39.324 39.000 -0.026 0.000 0.996 156 F HN 0.325 nan 8.300 nan 0.000 0.513 157 G N -0.179 108.599 108.800 -0.037 0.000 2.448 157 G HA2 -0.184 3.778 3.960 0.004 0.000 0.219 157 G HA3 -0.184 3.778 3.960 0.004 0.000 0.219 157 G C 1.266 176.142 174.900 -0.040 0.000 1.127 157 G CA 0.738 45.816 45.100 -0.037 0.000 0.766 157 G HN 0.272 nan 8.290 nan 0.000 0.552 158 L N 0.662 121.852 121.223 -0.054 0.000 2.769 158 L HA 0.517 4.859 4.340 0.004 0.000 0.240 158 L C 1.469 178.379 176.870 0.068 0.000 1.163 158 L CA -0.710 54.130 54.840 -0.001 0.000 0.962 158 L CB 0.118 42.173 42.059 -0.008 0.000 1.258 158 L HN 0.180 nan 8.230 nan 0.000 0.513 159 A N 0.210 123.095 122.820 0.109 0.000 2.406 159 A HA 0.633 4.956 4.320 0.004 0.000 0.243 159 A C 0.369 178.198 177.584 0.409 0.000 1.082 159 A CA -0.020 52.175 52.037 0.265 0.000 0.786 159 A CB 0.370 19.627 19.000 0.428 0.000 1.029 159 A HN 0.191 nan 8.150 nan 0.000 0.495 160 R N 0.032 120.766 120.500 0.389 0.000 2.799 160 R HA 0.474 4.817 4.340 0.004 0.000 0.270 160 R C -1.409 175.003 176.300 0.187 0.000 1.010 160 R CA -0.825 55.496 56.100 0.368 0.000 0.916 160 R CB 1.273 31.734 30.300 0.268 0.000 1.228 160 R HN 0.581 nan 8.270 nan 0.000 0.469 161 I N 2.903 123.519 120.570 0.076 0.000 2.336 161 I HA 0.386 4.559 4.170 0.004 0.000 0.292 161 I C 0.740 176.850 176.117 -0.011 0.000 0.991 161 I CA -0.705 60.552 61.300 -0.073 0.000 1.227 161 I CB 0.929 38.816 38.000 -0.187 0.000 1.366 161 I HN 0.417 nan 8.210 nan 0.000 0.466 162 I N 5.574 126.131 120.570 -0.021 0.000 2.474 162 I HA 0.192 4.364 4.170 0.004 0.000 0.287 162 I C -0.057 176.039 176.117 -0.034 0.000 1.048 162 I CA 0.333 61.625 61.300 -0.014 0.000 1.383 162 I CB 0.665 38.656 38.000 -0.016 0.000 1.412 162 I HN 0.605 nan 8.210 nan 0.000 0.531 181 E N 0.283 120.278 120.200 -0.342 0.000 2.427 181 E HA 0.588 4.941 4.350 0.004 0.000 0.279 181 E C -2.202 174.109 176.600 -0.482 0.000 1.120 181 E CA -0.960 55.210 56.400 -0.383 0.000 0.869 181 E CB 1.884 31.504 29.700 -0.133 0.000 1.393 181 E HN 0.658 nan 8.360 nan 0.000 0.443 182 F N 0.508 120.430 119.950 -0.047 0.000 2.508 182 F HA 0.602 5.132 4.527 0.005 0.000 0.325 182 F C -0.016 175.754 175.800 -0.051 0.000 1.090 182 F CA -0.866 57.105 58.000 -0.049 0.000 0.945 182 F CB 2.293 41.254 39.000 -0.065 0.000 1.156 182 F HN 0.450 nan 8.300 nan 0.000 0.463 183 V N -0.229 119.778 119.914 0.156 0.000 2.962 183 V HA 0.790 4.913 4.120 0.004 0.000 0.313 183 V C 0.206 176.326 176.094 0.043 0.000 1.099 183 V CA -0.691 61.652 62.300 0.071 0.000 0.971 183 V CB 1.170 33.023 31.823 0.050 0.000 1.028 183 V HN 0.913 nan 8.190 nan 0.000 0.430 184 A N 2.018 124.840 122.820 0.003 0.000 1.902 184 A HA 0.225 4.547 4.320 0.004 0.000 0.217 184 A C 1.308 178.835 177.584 -0.095 0.000 1.181 184 A CA 2.123 54.135 52.037 -0.041 0.000 0.623 184 A CB -0.315 18.649 19.000 -0.060 0.000 0.818 184 A HN 1.460 nan 8.150 nan 0.000 0.443 185 T N -2.394 112.105 114.554 -0.092 0.000 2.894 185 T HA 0.476 4.829 4.350 0.004 0.000 0.309 185 T C 0.035 174.723 174.700 -0.021 0.000 1.208 185 T CA -0.245 61.744 62.100 -0.184 0.000 1.016 185 T CB 1.270 69.880 68.868 -0.430 0.000 1.192 185 T HN 0.420 nan 8.240 nan 0.000 0.491 186 R N 1.267 121.778 120.500 0.019 0.000 2.468 186 R HA 0.195 4.538 4.340 0.004 0.000 0.280 186 R C 0.531 176.989 176.300 0.264 0.000 0.963 186 R CA -0.391 55.790 56.100 0.135 0.000 1.083 186 R CB -0.053 30.310 30.300 0.105 0.000 1.200 186 R HN 0.473 nan 8.270 nan 0.000 0.541 187 W N 0.465 121.787 121.300 0.037 0.000 2.387 187 W HA -0.066 4.596 4.660 0.004 0.000 0.272 187 W C 0.409 176.765 176.519 -0.272 0.000 1.224 187 W CA 0.569 57.822 57.345 -0.152 0.000 1.210 187 W CB -0.444 28.818 29.460 -0.330 0.000 1.125 187 W HN 0.212 nan 8.180 nan 0.000 0.572 188 Y N -0.932 119.601 120.300 0.388 0.000 2.584 188 Y HA 0.286 4.838 4.550 0.004 0.000 0.254 188 Y C 1.159 177.294 175.900 0.392 0.000 1.177 188 Y CA -0.521 57.796 58.100 0.361 0.000 1.216 188 Y CB -0.140 38.448 38.460 0.214 0.000 1.172 188 Y HN -0.470 nan 8.280 nan 0.000 0.529 189 R N 1.600 122.306 120.500 0.344 0.000 2.308 189 R HA 0.516 4.858 4.340 0.004 0.000 0.305 189 R C 0.197 176.381 176.300 -0.194 0.000 1.053 189 R CA -0.349 55.829 56.100 0.131 0.000 0.957 189 R CB 1.019 31.342 30.300 0.038 0.000 1.022 189 R HN 0.226 nan 8.270 nan 0.000 0.461 190 A N 5.733 128.290 122.820 -0.439 0.000 2.498 190 A HA 0.156 4.479 4.320 0.004 0.000 0.239 190 A C -1.147 175.956 177.584 -0.801 0.000 1.068 190 A CA -0.928 50.437 52.037 -1.119 0.000 0.766 190 A CB 0.037 18.683 19.000 -0.590 0.000 1.003 190 A HN 0.492 nan 8.150 nan 0.000 0.497 191 P HA -0.221 nan 4.420 nan 0.000 0.216 191 P C 1.093 178.232 177.300 -0.270 0.000 1.150 191 P CA 1.643 64.442 63.100 -0.503 0.000 0.837 191 P CB 0.065 31.566 31.700 -0.332 0.000 0.786 192 E N 0.539 120.524 120.200 -0.358 0.000 2.204 192 E HA -0.073 4.280 4.350 0.004 0.000 0.194 192 E C 1.918 178.401 176.600 -0.194 0.000 0.989 192 E CA 0.936 57.174 56.400 -0.269 0.000 0.824 192 E CB -1.352 28.122 29.700 -0.377 0.000 0.756 192 E HN 0.089 nan 8.360 nan 0.000 0.477 193 V N 1.579 121.353 119.914 -0.234 0.000 2.358 193 V HA -0.216 3.907 4.120 0.004 0.000 0.246 193 V C 2.704 178.722 176.094 -0.128 0.000 1.047 193 V CA 2.004 64.191 62.300 -0.188 0.000 1.035 193 V CB -0.523 31.181 31.823 -0.197 0.000 0.658 193 V HN 0.201 nan 8.190 nan 0.000 0.452 194 M N -0.800 118.722 119.600 -0.131 0.000 2.159 194 M HA -0.143 4.340 4.480 0.004 0.000 0.263 194 M C 1.996 178.348 176.300 0.086 0.000 1.063 194 M CA 1.911 57.193 55.300 -0.029 0.000 1.110 194 M CB -0.284 32.196 32.600 -0.201 0.000 1.374 194 M HN 0.261 nan 8.290 nan 0.000 0.411 195 L N -0.859 120.381 121.223 0.029 0.000 2.446 195 L HA 0.048 4.391 4.340 0.004 0.000 0.219 195 L C 1.326 178.218 176.870 0.037 0.000 1.116 195 L CA 0.266 55.158 54.840 0.087 0.000 0.844 195 L CB -0.344 41.801 42.059 0.144 0.000 0.970 195 L HN 0.351 nan 8.230 nan 0.000 0.457 196 T N -5.527 109.021 114.554 -0.009 0.000 2.742 196 T HA 0.205 4.558 4.350 0.004 0.000 0.282 196 T C 0.818 175.496 174.700 -0.036 0.000 1.025 196 T CA 0.046 62.135 62.100 -0.018 0.000 1.020 196 T CB 1.426 70.281 68.868 -0.022 0.000 1.317 196 T HN -0.037 nan 8.240 nan 0.000 0.538 197 S N -0.432 115.257 115.700 -0.019 0.000 2.603 197 S HA 0.304 4.777 4.470 0.004 0.000 0.220 197 S C 1.291 175.895 174.600 0.006 0.000 0.967 197 S CA -0.013 58.187 58.200 0.001 0.000 0.920 197 S CB -0.669 62.547 63.200 0.027 0.000 0.773 197 S HN 1.137 nan 8.310 nan 0.000 0.529 198 A N 1.786 124.587 122.820 -0.032 0.000 3.037 198 A HA 0.359 4.682 4.320 0.004 0.000 0.272 198 A C 0.799 178.298 177.584 -0.143 0.000 1.723 198 A CA -0.580 51.435 52.037 -0.037 0.000 1.413 198 A CB -0.435 18.535 19.000 -0.050 0.000 1.112 198 A HN 0.510 nan 8.150 nan 0.000 0.606 199 K N 0.413 120.630 120.400 -0.305 0.000 2.437 199 K HA 0.177 4.499 4.320 0.004 0.000 0.205 199 K C -1.155 174.872 176.600 -0.956 0.000 1.026 199 K CA 0.310 56.221 56.287 -0.627 0.000 1.153 199 K CB 0.246 32.296 32.500 -0.751 0.000 0.863 199 K HN 0.703 nan 8.250 nan 0.000 0.502 200 Y N 0.468 120.755 120.300 -0.022 0.000 2.501 200 Y HA 0.137 4.689 4.550 0.004 0.000 0.331 200 Y C -0.051 175.830 175.900 -0.032 0.000 0.950 200 Y CA -1.039 57.053 58.100 -0.014 0.000 1.120 200 Y CB 0.519 38.974 38.460 -0.008 0.000 1.154 200 Y HN -0.067 nan 8.280 nan 0.000 0.630 201 S N -1.394 114.312 115.700 0.010 0.000 2.648 201 S HA 0.580 5.053 4.470 0.004 0.000 0.305 201 S C 0.838 175.389 174.600 -0.082 0.000 1.094 201 S CA -1.022 57.162 58.200 -0.026 0.000 0.983 201 S CB 2.345 65.522 63.200 -0.039 0.000 1.101 201 S HN 0.481 nan 8.310 nan 0.000 0.514 202 R N 0.362 120.756 120.500 -0.177 0.000 2.090 202 R HA 0.045 4.388 4.340 0.004 0.000 0.228 202 R C 2.435 178.696 176.300 -0.065 0.000 1.110 202 R CA 1.173 57.023 56.100 -0.417 0.000 0.973 202 R CB -0.808 29.198 30.300 -0.491 0.000 0.869 202 R HN 0.822 nan 8.270 nan 0.000 0.440 203 A N 2.067 124.884 122.820 -0.005 0.000 2.024 203 A HA -0.208 4.115 4.320 0.004 0.000 0.220 203 A C 2.233 179.888 177.584 0.119 0.000 1.164 203 A CA 1.701 53.780 52.037 0.070 0.000 0.643 203 A CB -0.603 18.418 19.000 0.034 0.000 0.806 203 A HN 0.441 nan 8.150 nan 0.000 0.451 204 M N -1.569 118.076 119.600 0.074 0.000 2.229 204 M HA -0.112 4.370 4.480 0.004 0.000 0.264 204 M C 0.969 177.389 176.300 0.200 0.000 1.063 204 M CA 2.237 57.599 55.300 0.104 0.000 1.114 204 M CB -0.696 31.912 32.600 0.015 0.000 1.387 204 M HN 0.074 nan 8.290 nan 0.000 0.420 205 D N 1.178 121.700 120.400 0.204 0.000 2.149 205 D HA -0.057 4.585 4.640 0.004 0.000 0.201 205 D C 2.356 178.761 176.300 0.175 0.000 0.972 205 D CA 1.223 55.352 54.000 0.214 0.000 0.835 205 D CB -0.212 40.791 40.800 0.337 0.000 0.966 205 D HN 0.303 nan 8.370 nan 0.000 0.476 206 V N 0.992 121.028 119.914 0.203 0.000 2.427 206 V HA -0.178 3.945 4.120 0.004 0.000 0.248 206 V C 2.152 178.333 176.094 0.145 0.000 1.051 206 V CA 1.087 63.469 62.300 0.136 0.000 1.048 206 V CB -0.436 31.469 31.823 0.137 0.000 0.666 206 V HN 0.402 nan 8.190 nan 0.000 0.456 207 W N 1.166 122.501 121.300 0.059 0.000 2.355 207 W HA -0.206 4.456 4.660 0.003 0.000 0.309 207 W C 2.437 179.016 176.519 0.100 0.000 1.206 207 W CA 2.009 59.398 57.345 0.073 0.000 1.284 207 W CB -0.457 29.038 29.460 0.058 0.000 1.145 207 W HN 0.336 nan 8.180 nan 0.000 0.502 208 S N 0.526 116.408 115.700 0.304 0.000 2.370 208 S HA -0.227 4.246 4.470 0.004 0.000 0.226 208 S C 1.870 176.503 174.600 0.054 0.000 1.033 208 S CA 1.743 60.085 58.200 0.237 0.000 1.011 208 S CB -0.984 62.336 63.200 0.200 0.000 0.852 208 S HN 0.338 nan 8.310 nan 0.000 0.457 209 C N 1.422 120.716 119.300 -0.010 0.000 2.422 209 C HA 0.008 4.471 4.460 0.004 0.000 0.279 209 C C 2.888 177.804 174.990 -0.124 0.000 1.305 209 C CA 0.483 59.455 59.018 -0.076 0.000 1.757 209 C CB -1.750 25.944 27.740 -0.077 0.000 1.962 209 C HN 0.742 nan 8.230 nan 0.000 0.499 210 G N -0.907 107.788 108.800 -0.175 0.000 2.408 210 G HA2 -0.207 3.755 3.960 0.004 0.000 0.217 210 G HA3 -0.207 3.755 3.960 0.004 0.000 0.217 210 G C 1.528 176.256 174.900 -0.287 0.000 1.150 210 G CA 1.331 46.272 45.100 -0.265 0.000 0.776 210 G HN 0.575 nan 8.290 nan 0.000 0.542 211 C N 0.289 119.433 119.300 -0.260 0.000 2.435 211 C HA 0.137 4.600 4.460 0.004 0.000 0.279 211 C C 2.790 177.780 174.990 0.000 0.000 1.321 211 C CA 0.179 59.118 59.018 -0.133 0.000 1.752 211 C CB -0.872 26.901 27.740 0.056 0.000 1.959 211 C HN 0.461 nan 8.230 nan 0.000 0.500 212 I N 0.296 120.880 120.570 0.024 0.000 2.286 212 I HA -0.161 4.011 4.170 0.004 0.000 0.245 212 I C 2.479 178.509 176.117 -0.145 0.000 1.104 212 I CA 1.009 62.303 61.300 -0.011 0.000 1.397 212 I CB -0.476 37.475 38.000 -0.081 0.000 1.072 212 I HN 0.236 nan 8.210 nan 0.000 0.417 213 L N 1.400 122.482 121.223 -0.235 0.000 2.042 213 L HA -0.169 4.174 4.340 0.004 0.000 0.210 213 L C 2.541 179.038 176.870 -0.621 0.000 1.076 213 L CA 2.193 56.764 54.840 -0.447 0.000 0.749 213 L CB -0.890 40.919 42.059 -0.417 0.000 0.893 213 L HN 0.198 nan 8.230 nan 0.000 0.432 214 A N -0.994 121.607 122.820 -0.364 0.000 1.933 214 A HA -0.261 4.061 4.320 0.004 0.000 0.218 214 A C 2.331 179.880 177.584 -0.058 0.000 1.175 214 A CA 1.750 53.670 52.037 -0.196 0.000 0.628 214 A CB -0.693 18.235 19.000 -0.120 0.000 0.814 214 A HN 0.617 nan 8.150 nan 0.000 0.444 215 E N -0.351 119.801 120.200 -0.081 0.000 2.150 215 E HA -0.113 4.239 4.350 0.004 0.000 0.193 215 E C 1.868 178.463 176.600 -0.010 0.000 0.985 215 E CA 0.760 57.158 56.400 -0.004 0.000 0.814 215 E CB -0.180 29.560 29.700 0.066 0.000 0.752 215 E HN 0.632 nan 8.360 nan 0.000 0.466 216 L N -0.069 121.086 121.223 -0.113 0.000 2.083 216 L HA -0.171 4.172 4.340 0.004 0.000 0.209 216 L C 2.109 179.009 176.870 0.050 0.000 1.083 216 L CA 0.838 55.629 54.840 -0.083 0.000 0.752 216 L CB -0.289 41.658 42.059 -0.187 0.000 0.899 216 L HN 0.198 nan 8.230 nan 0.000 0.433 217 F N -0.351 119.611 119.950 0.020 0.000 2.128 217 F HA -0.121 4.408 4.527 0.004 0.000 0.295 217 F C 2.215 178.089 175.800 0.124 0.000 1.100 217 F CA 1.009 59.036 58.000 0.045 0.000 1.260 217 F CB -0.826 38.127 39.000 -0.079 0.000 1.009 217 F HN -0.077 nan 8.300 nan 0.000 0.476 218 L N -0.805 120.627 121.223 0.348 0.000 2.341 218 L HA 0.035 4.377 4.340 0.004 0.000 0.214 218 L C 0.850 177.782 176.870 0.103 0.000 1.115 218 L CA 0.451 55.413 54.840 0.205 0.000 0.820 218 L CB -0.336 41.809 42.059 0.142 0.000 0.944 218 L HN 0.121 nan 8.230 nan 0.000 0.452 219 R N 0.307 120.861 120.500 0.091 0.000 3.878 219 R HA -0.179 4.164 4.340 0.004 0.000 0.330 219 R C -0.221 176.096 176.300 0.029 0.000 1.186 219 R CA 0.811 56.941 56.100 0.049 0.000 0.885 219 R CB -1.993 28.335 30.300 0.047 0.000 1.377 219 R HN 0.547 nan 8.270 nan 0.000 0.523 220 R N -1.934 118.582 120.500 0.026 0.000 2.663 220 R HA 0.509 4.852 4.340 0.004 0.000 0.267 220 R C -3.321 172.966 176.300 -0.020 0.000 1.038 220 R CA -2.230 53.875 56.100 0.009 0.000 0.886 220 R CB 1.368 31.654 30.300 -0.023 0.000 1.249 220 R HN -0.291 nan 8.270 nan 0.000 0.463 221 P HA 0.045 nan 4.420 nan 0.000 0.266 221 P C 0.184 177.309 177.300 -0.292 0.000 1.195 221 P CA -0.172 62.848 63.100 -0.133 0.000 0.768 221 P CB 0.616 32.202 31.700 -0.190 0.000 0.838 222 I N 1.806 122.140 120.570 -0.393 0.000 2.716 222 I HA 0.004 4.177 4.170 0.004 0.000 0.259 222 I C -0.144 175.518 176.117 -0.759 0.000 1.172 222 I CA 0.927 61.865 61.300 -0.603 0.000 1.478 222 I CB 0.226 37.754 38.000 -0.787 0.000 1.104 222 I HN 0.125 nan 8.210 nan 0.000 0.439 223 F N 2.772 122.536 119.950 -0.310 0.000 2.531 223 F HA 0.396 4.925 4.527 0.004 0.000 0.333 223 F C -2.341 173.073 175.800 -0.645 0.000 1.292 223 F CA -2.963 54.828 58.000 -0.348 0.000 1.184 223 F CB 0.329 39.221 39.000 -0.180 0.000 1.426 223 F HN -0.041 nan 8.300 nan 0.000 0.559 224 P HA 0.174 nan 4.420 nan 0.000 0.225 224 P C 0.574 177.448 177.300 -0.710 0.000 1.830 224 P CA 0.173 62.286 63.100 -1.645 0.000 1.051 224 P CB 0.558 31.361 31.700 -1.496 0.000 1.929 225 G N 2.347 110.955 108.800 -0.320 0.000 2.491 225 G HA2 -0.019 3.944 3.960 0.004 0.000 0.238 225 G HA3 -0.019 3.944 3.960 0.004 0.000 0.238 225 G C 0.898 176.066 174.900 0.446 0.000 1.277 225 G CA -0.476 44.697 45.100 0.122 0.000 0.851 225 G HN 0.315 nan 8.290 nan 0.000 0.573 226 R N 0.110 120.933 120.500 0.538 0.000 2.246 226 R HA 0.182 4.525 4.340 0.004 0.000 0.199 226 R C -0.093 176.356 176.300 0.248 0.000 0.984 226 R CA 1.031 57.319 56.100 0.314 0.000 1.015 226 R CB 0.216 30.569 30.300 0.088 0.000 0.930 226 R HN 0.839 nan 8.270 nan 0.000 0.475 227 D N -4.213 116.352 120.400 0.274 0.000 2.738 227 D HA -0.098 4.545 4.640 0.004 0.000 0.308 227 D C 0.065 176.512 176.300 0.245 0.000 1.311 227 D CA -0.810 53.329 54.000 0.231 0.000 0.799 227 D CB -0.155 40.758 40.800 0.187 0.000 1.332 227 D HN -0.170 nan 8.370 nan 0.000 0.441 228 Y N 0.402 120.768 120.300 0.110 0.000 2.081 228 Y HA -0.209 4.343 4.550 0.004 0.000 0.280 228 Y C 2.541 178.502 175.900 0.101 0.000 1.163 228 Y CA 2.555 60.703 58.100 0.080 0.000 1.135 228 Y CB 0.022 38.507 38.460 0.042 0.000 0.970 228 Y HN 0.457 nan 8.280 nan 0.000 0.498 229 R N -1.272 119.442 120.500 0.357 0.000 2.073 229 R HA -0.239 4.104 4.340 0.004 0.000 0.234 229 R C 2.321 178.702 176.300 0.135 0.000 1.134 229 R CA 1.868 58.138 56.100 0.283 0.000 0.952 229 R CB -0.668 29.827 30.300 0.324 0.000 0.850 229 R HN 0.525 nan 8.270 nan 0.000 0.433 230 H N 0.156 119.261 119.070 0.059 0.000 2.421 230 H HA -0.138 4.421 4.556 0.005 0.000 0.298 230 H C 2.001 177.303 175.328 -0.043 0.000 1.087 230 H CA 2.079 58.139 56.048 0.020 0.000 1.330 230 H CB -0.009 29.781 29.762 0.046 0.000 1.388 230 H HN 0.215 nan 8.280 nan 0.000 0.526 231 Q N 0.358 120.095 119.800 -0.105 0.000 2.050 231 Q HA -0.086 4.257 4.340 0.004 0.000 0.202 231 Q C 2.290 178.055 176.000 -0.392 0.000 0.980 231 Q CA 1.931 57.599 55.803 -0.225 0.000 0.840 231 Q CB -0.424 28.225 28.738 -0.148 0.000 0.898 231 Q HN 0.620 nan 8.270 nan 0.000 0.424 232 L N -0.522 120.445 121.223 -0.427 0.000 2.093 232 L HA -0.164 4.179 4.340 0.004 0.000 0.208 232 L C 2.073 178.606 176.870 -0.562 0.000 1.085 232 L CA 0.366 54.814 54.840 -0.653 0.000 0.755 232 L CB -0.459 41.311 42.059 -0.482 0.000 0.904 232 L HN 0.267 nan 8.230 nan 0.000 0.435 233 L N -0.438 120.638 121.223 -0.245 0.000 2.046 233 L HA -0.206 4.137 4.340 0.004 0.000 0.208 233 L C 2.358 179.137 176.870 -0.151 0.000 1.077 233 L CA 1.736 56.525 54.840 -0.085 0.000 0.747 233 L CB -0.700 41.365 42.059 0.011 0.000 0.896 233 L HN 0.167 nan 8.230 nan 0.000 0.432 234 L N -1.574 119.470 121.223 -0.299 0.000 2.056 234 L HA -0.220 4.122 4.340 0.004 0.000 0.207 234 L C 2.444 179.242 176.870 -0.120 0.000 1.078 234 L CA 1.171 55.891 54.840 -0.199 0.000 0.749 234 L CB -0.421 41.496 42.059 -0.237 0.000 0.901 234 L HN 0.219 nan 8.230 nan 0.000 0.433 235 I N -0.712 119.581 120.570 -0.461 0.000 2.142 235 I HA -0.311 3.862 4.170 0.004 0.000 0.240 235 I C 2.371 178.387 176.117 -0.170 0.000 1.078 235 I CA 1.453 62.306 61.300 -0.746 0.000 1.343 235 I CB -0.319 37.106 38.000 -0.959 0.000 1.046 235 I HN 0.086 nan 8.210 nan 0.000 0.405 236 F N 0.982 120.865 119.950 -0.112 0.000 2.293 236 F HA -0.050 4.480 4.527 0.005 0.000 0.300 236 F C 2.483 178.296 175.800 0.021 0.000 1.086 236 F CA 0.890 58.866 58.000 -0.040 0.000 1.375 236 F CB -1.744 37.220 39.000 -0.059 0.000 1.045 236 F HN 0.031 nan 8.300 nan 0.000 0.516 237 G N -0.563 108.339 108.800 0.170 0.000 2.559 237 G HA2 -0.093 3.870 3.960 0.004 0.000 0.216 237 G HA3 -0.093 3.870 3.960 0.004 0.000 0.216 237 G C 1.688 176.632 174.900 0.074 0.000 1.126 237 G CA 0.623 45.760 45.100 0.061 0.000 0.778 237 G HN 0.385 nan 8.290 nan 0.000 0.543 238 I N 0.008 120.678 120.570 0.167 0.000 3.366 238 I HA 0.178 4.351 4.170 0.004 0.000 0.267 238 I C 2.261 178.503 176.117 0.207 0.000 1.149 238 I CA 0.212 61.627 61.300 0.190 0.000 1.436 238 I CB 0.166 38.356 38.000 0.316 0.000 1.379 238 I HN 0.188 nan 8.210 nan 0.000 0.460 239 I N -0.681 120.049 120.570 0.268 0.000 3.578 239 I HA 0.425 4.598 4.170 0.004 0.000 0.295 239 I C 0.742 176.971 176.117 0.186 0.000 1.280 239 I CA 0.196 61.650 61.300 0.257 0.000 1.347 239 I CB -0.334 37.881 38.000 0.358 0.000 1.051 239 I HN 0.197 nan 8.210 nan 0.000 0.460 240 G N 1.369 110.269 108.800 0.166 0.000 2.788 240 G HA2 -0.147 3.816 3.960 0.004 0.000 0.686 240 G HA3 -0.147 3.816 3.960 0.004 0.000 0.686 240 G C -0.398 174.453 174.900 -0.082 0.000 1.147 240 G CA -0.415 44.725 45.100 0.068 0.000 0.755 240 G HN 0.229 nan 8.290 nan 0.000 0.634 241 T N 4.828 119.269 114.554 -0.188 0.000 2.761 241 T HA 0.533 4.886 4.350 0.004 0.000 0.296 241 T C -1.620 172.728 174.700 -0.586 0.000 0.934 241 T CA -0.407 61.338 62.100 -0.592 0.000 1.091 241 T CB 1.434 70.088 68.868 -0.357 0.000 0.896 241 T HN 0.608 nan 8.240 nan 0.000 0.515 242 P HA 0.152 nan 4.420 nan 0.000 0.271 242 P C -0.195 176.903 177.300 -0.337 0.000 1.226 242 P CA 0.048 62.779 63.100 -0.615 0.000 0.765 242 P CB 1.147 32.233 31.700 -1.024 0.000 0.835 243 H N 1.205 120.111 119.070 -0.273 0.000 2.312 243 H HA 0.087 4.646 4.556 0.005 0.000 0.215 243 H C 0.676 175.934 175.328 -0.117 0.000 0.870 243 H CA 0.658 56.592 56.048 -0.189 0.000 0.982 243 H CB 0.123 29.785 29.762 -0.167 0.000 1.330 243 H HN 0.391 nan 8.280 nan 0.000 0.399 244 S N 0.313 115.929 115.700 -0.139 0.000 2.580 244 S HA -0.048 4.425 4.470 0.004 0.000 0.266 244 S C 0.638 175.159 174.600 -0.131 0.000 1.354 244 S CA 0.337 58.449 58.200 -0.146 0.000 1.008 244 S CB 0.840 64.012 63.200 -0.046 0.000 0.898 244 S HN 0.388 nan 8.310 nan 0.000 0.555 245 D N 0.698 121.035 120.400 -0.105 0.000 2.263 245 D HA -0.100 4.542 4.640 0.004 0.000 0.208 245 D C 1.772 178.056 176.300 -0.026 0.000 0.971 245 D CA 1.040 55.000 54.000 -0.067 0.000 0.867 245 D CB -0.170 40.598 40.800 -0.053 0.000 0.929 245 D HN 0.628 nan 8.370 nan 0.000 0.492 246 N N 0.698 119.388 118.700 -0.017 0.000 2.173 246 N HA -0.128 4.614 4.740 0.004 0.000 0.184 246 N C 0.961 176.491 175.510 0.034 0.000 1.025 246 N CA 0.967 54.023 53.050 0.011 0.000 0.852 246 N CB 0.113 38.608 38.487 0.013 0.000 0.998 246 N HN -0.000 nan 8.380 nan 0.000 0.427 247 D N 1.036 121.446 120.400 0.017 0.000 2.123 247 D HA -0.121 4.521 4.640 0.004 0.000 0.196 247 D C 1.715 178.080 176.300 0.109 0.000 0.992 247 D CA 0.822 54.846 54.000 0.039 0.000 0.833 247 D CB -0.128 40.636 40.800 -0.061 0.000 0.954 247 D HN 0.372 nan 8.370 nan 0.000 0.455 248 L N -0.113 121.138 121.223 0.047 0.000 2.592 248 L HA 0.093 4.436 4.340 0.004 0.000 0.227 248 L C 2.772 179.696 176.870 0.090 0.000 1.127 248 L CA 0.093 54.990 54.840 0.095 0.000 0.884 248 L CB -0.258 41.803 42.059 0.003 0.000 1.065 248 L HN -0.052 nan 8.230 nan 0.000 0.457 249 R N 0.700 121.238 120.500 0.064 0.000 2.117 249 R HA -0.249 4.094 4.340 0.004 0.000 0.243 249 R C 2.187 178.514 176.300 0.044 0.000 1.143 249 R CA 2.083 58.208 56.100 0.042 0.000 0.968 249 R CB -2.277 28.043 30.300 0.033 0.000 0.863 249 R HN 0.758 nan 8.270 nan 0.000 0.444 250 C N -0.660 118.676 119.300 0.060 0.000 2.472 250 C HA 0.385 4.847 4.460 0.004 0.000 0.278 250 C C 0.878 175.869 174.990 0.003 0.000 1.447 250 C CA -1.165 57.860 59.018 0.012 0.000 1.773 250 C CB -0.854 26.862 27.740 -0.039 0.000 1.793 250 C HN 0.461 nan 8.230 nan 0.000 0.544 251 I N 2.479 123.085 120.570 0.060 0.000 2.287 251 I HA 0.306 4.478 4.170 0.004 0.000 0.290 251 I C 1.533 177.676 176.117 0.042 0.000 1.069 251 I CA 0.355 61.692 61.300 0.062 0.000 1.237 251 I CB -0.336 37.749 38.000 0.142 0.000 1.418 251 I HN 0.517 nan 8.210 nan 0.000 0.481 252 E N 4.208 124.421 120.200 0.022 0.000 2.072 252 E HA -0.145 4.208 4.350 0.004 0.000 0.191 252 E C 1.324 177.937 176.600 0.022 0.000 0.985 252 E CA 0.974 57.384 56.400 0.017 0.000 0.801 252 E CB 0.026 29.732 29.700 0.009 0.000 0.750 252 E HN 0.529 nan 8.360 nan 0.000 0.452 253 S N 0.800 116.516 115.700 0.026 0.000 2.510 253 S HA 0.227 4.699 4.470 0.004 0.000 0.279 253 S C -1.772 172.851 174.600 0.038 0.000 1.284 253 S CA -0.950 57.267 58.200 0.028 0.000 1.059 253 S CB 1.262 64.478 63.200 0.027 0.000 0.901 253 S HN 0.079 nan 8.310 nan 0.000 0.491 254 P HA -0.015 nan 4.420 nan 0.000 0.217 254 P C 1.879 179.207 177.300 0.047 0.000 1.151 254 P CA 1.296 64.415 63.100 0.031 0.000 0.828 254 P CB 0.048 31.760 31.700 0.021 0.000 0.788 255 R N 0.199 120.727 120.500 0.047 0.000 2.092 255 R HA 0.056 4.398 4.340 0.004 0.000 0.231 255 R C 2.267 178.631 176.300 0.106 0.000 1.119 255 R CA 1.883 58.021 56.100 0.063 0.000 0.970 255 R CB -2.072 28.251 30.300 0.037 0.000 0.864 255 R HN 0.277 nan 8.270 nan 0.000 0.440 256 A N 1.137 124.015 122.820 0.097 0.000 1.898 256 A HA -0.084 4.238 4.320 0.004 0.000 0.216 256 A C 2.405 180.099 177.584 0.183 0.000 1.181 256 A CA 1.283 53.407 52.037 0.146 0.000 0.620 256 A CB -0.303 18.764 19.000 0.111 0.000 0.819 256 A HN 0.553 nan 8.150 nan 0.000 0.442 257 R N -0.658 119.914 120.500 0.119 0.000 2.120 257 R HA -0.089 4.253 4.340 0.004 0.000 0.234 257 R C 2.427 178.773 176.300 0.077 0.000 1.123 257 R CA 1.559 57.711 56.100 0.086 0.000 0.975 257 R CB -0.473 29.852 30.300 0.042 0.000 0.866 257 R HN 0.709 nan 8.270 nan 0.000 0.446 258 E N 0.781 121.035 120.200 0.091 0.000 2.072 258 E HA -0.213 4.140 4.350 0.004 0.000 0.191 258 E C 1.606 178.268 176.600 0.104 0.000 0.985 258 E CA 1.218 57.664 56.400 0.076 0.000 0.801 258 E CB -0.949 28.795 29.700 0.074 0.000 0.750 258 E HN 0.501 nan 8.360 nan 0.000 0.452 259 Y N 0.719 121.051 120.300 0.053 0.000 2.128 259 Y HA -0.156 4.396 4.550 0.004 0.000 0.284 259 Y C 2.288 178.242 175.900 0.089 0.000 1.154 259 Y CA 2.119 60.266 58.100 0.077 0.000 1.149 259 Y CB -0.241 38.281 38.460 0.104 0.000 0.976 259 Y HN 0.215 nan 8.280 nan 0.000 0.505 260 I N 0.191 120.853 120.570 0.152 0.000 2.208 260 I HA -0.344 3.829 4.170 0.004 0.000 0.245 260 I C 2.273 178.351 176.117 -0.067 0.000 1.097 260 I CA 1.720 63.051 61.300 0.051 0.000 1.363 260 I CB -0.422 37.609 38.000 0.051 0.000 1.051 260 I HN 0.156 nan 8.210 nan 0.000 0.413 261 K N 0.461 120.844 120.400 -0.030 0.000 2.362 261 K HA -0.104 4.218 4.320 0.004 0.000 0.200 261 K C 2.069 178.638 176.600 -0.052 0.000 1.046 261 K CA 1.475 57.759 56.287 -0.006 0.000 0.952 261 K CB -0.078 32.437 32.500 0.024 0.000 0.753 261 K HN 0.398 nan 8.250 nan 0.000 0.466 262 S N 0.103 115.738 115.700 -0.109 0.000 2.562 262 S HA 0.075 4.548 4.470 0.004 0.000 0.221 262 S C 0.782 175.286 174.600 -0.161 0.000 0.975 262 S CA -0.218 57.904 58.200 -0.130 0.000 0.918 262 S CB -0.179 62.932 63.200 -0.147 0.000 0.772 262 S HN 0.043 nan 8.310 nan 0.000 0.531 263 L N 1.361 122.477 121.223 -0.179 0.000 2.439 263 L HA 0.479 4.821 4.340 0.004 0.000 0.259 263 L C -2.284 174.526 176.870 -0.100 0.000 1.129 263 L CA -2.539 52.227 54.840 -0.124 0.000 0.803 263 L CB -0.272 41.750 42.059 -0.062 0.000 1.161 263 L HN -0.040 nan 8.230 nan 0.000 0.462 264 P HA 0.088 nan 4.420 nan 0.000 0.267 264 P C -0.876 176.295 177.300 -0.216 0.000 1.200 264 P CA 0.115 63.133 63.100 -0.137 0.000 0.772 264 P CB 0.525 32.245 31.700 0.033 0.000 0.855 265 M N 3.812 123.136 119.600 -0.461 0.000 2.253 265 M HA 0.445 4.927 4.480 0.004 0.000 0.314 265 M C -1.809 174.128 176.300 -0.605 0.000 1.019 265 M CA -0.496 54.560 55.300 -0.407 0.000 0.932 265 M CB 0.959 33.330 32.600 -0.382 0.000 1.606 265 M HN 0.292 nan 8.290 nan 0.000 0.430 266 Y N 4.157 124.407 120.300 -0.083 0.000 2.553 266 Y HA 0.658 5.210 4.550 0.004 0.000 0.347 266 Y C -2.273 173.594 175.900 -0.055 0.000 1.019 266 Y CA -1.641 56.426 58.100 -0.055 0.000 1.032 266 Y CB 1.673 40.123 38.460 -0.017 0.000 1.284 266 Y HN 0.512 nan 8.280 nan 0.000 0.466 267 P HA 0.278 nan 4.420 nan 0.000 0.276 267 P C -0.742 176.608 177.300 0.083 0.000 1.244 267 P CA -0.344 62.794 63.100 0.064 0.000 0.801 267 P CB 1.066 32.793 31.700 0.045 0.000 1.006 268 A N 1.550 124.408 122.820 0.064 0.000 2.555 268 A HA 0.380 4.703 4.320 0.004 0.000 0.233 268 A C 0.594 178.216 177.584 0.063 0.000 1.060 268 A CA 0.291 52.375 52.037 0.078 0.000 0.759 268 A CB -0.681 18.367 19.000 0.080 0.000 0.995 268 A HN 0.665 nan 8.150 nan 0.000 0.506 269 A N 3.177 126.034 122.820 0.063 0.000 2.301 269 A HA 0.676 4.998 4.320 0.004 0.000 0.312 269 A C -2.139 175.467 177.584 0.036 0.000 1.182 269 A CA -1.673 50.382 52.037 0.031 0.000 0.826 269 A CB 0.118 19.122 19.000 0.007 0.000 1.134 269 A HN 0.725 nan 8.150 nan 0.000 0.501 270 P HA 0.112 nan 4.420 nan 0.000 0.275 270 P C 0.720 178.033 177.300 0.022 0.000 1.276 270 P CA -0.086 63.029 63.100 0.025 0.000 0.782 270 P CB 0.688 32.396 31.700 0.012 0.000 0.851 271 L N 2.628 123.892 121.223 0.068 0.000 2.079 271 L HA -0.216 4.127 4.340 0.004 0.000 0.210 271 L C 2.524 179.470 176.870 0.126 0.000 1.081 271 L CA 1.602 56.518 54.840 0.127 0.000 0.752 271 L CB -0.617 41.580 42.059 0.230 0.000 0.896 271 L HN 0.410 nan 8.230 nan 0.000 0.433 272 E N 0.792 121.041 120.200 0.082 0.000 2.130 272 E HA -0.275 4.077 4.350 0.004 0.000 0.196 272 E C 2.210 178.814 176.600 0.006 0.000 0.998 272 E CA 1.910 58.342 56.400 0.054 0.000 0.806 272 E CB -0.596 29.119 29.700 0.025 0.000 0.738 272 E HN 0.516 nan 8.360 nan 0.000 0.459 273 K N 1.677 122.061 120.400 -0.027 0.000 2.097 273 K HA 0.040 4.362 4.320 0.004 0.000 0.206 273 K C 2.027 178.548 176.600 -0.132 0.000 1.049 273 K CA 1.581 57.830 56.287 -0.063 0.000 0.933 273 K CB -0.828 31.637 32.500 -0.058 0.000 0.717 273 K HN 0.317 nan 8.250 nan 0.000 0.442 274 M N -1.221 118.248 119.600 -0.219 0.000 2.288 274 M HA 0.208 4.691 4.480 0.004 0.000 0.266 274 M C -0.377 175.529 176.300 -0.658 0.000 1.072 274 M CA 1.273 56.283 55.300 -0.484 0.000 1.132 274 M CB 0.478 32.670 32.600 -0.680 0.000 1.386 274 M HN 0.238 nan 8.290 nan 0.000 0.432 275 F N 0.745 120.643 119.950 -0.087 0.000 2.449 275 F HA 0.387 4.916 4.527 0.004 0.000 0.329 275 F C -1.800 173.919 175.800 -0.135 0.000 1.245 275 F CA -2.464 55.455 58.000 -0.134 0.000 1.193 275 F CB -0.063 38.813 39.000 -0.207 0.000 1.425 275 F HN 0.037 nan 8.300 nan 0.000 0.544 276 P HA -0.204 nan 4.420 nan 0.000 0.215 276 P C 1.302 178.592 177.300 -0.018 0.000 1.157 276 P CA 1.716 64.808 63.100 -0.014 0.000 0.863 276 P CB 0.227 31.909 31.700 -0.030 0.000 0.787 277 R N 0.174 120.663 120.500 -0.017 0.000 2.480 277 R HA 0.409 4.751 4.340 0.004 0.000 0.277 277 R C 0.809 177.073 176.300 -0.061 0.000 1.008 277 R CA 0.003 56.088 56.100 -0.025 0.000 1.090 277 R CB -1.223 29.073 30.300 -0.007 0.000 1.234 277 R HN 0.136 nan 8.270 nan 0.000 0.549 278 V N 1.463 121.302 119.914 -0.125 0.000 2.644 278 V HA 0.213 4.336 4.120 0.004 0.000 0.295 278 V C 0.257 176.201 176.094 -0.251 0.000 1.053 278 V CA -1.208 60.909 62.300 -0.305 0.000 0.987 278 V CB 1.760 33.182 31.823 -0.670 0.000 1.006 278 V HN 0.632 nan 8.190 nan 0.000 0.472 279 N N 4.824 123.385 118.700 -0.232 0.000 2.414 279 N HA 0.033 4.776 4.740 0.004 0.000 0.268 279 N C -1.661 173.755 175.510 -0.156 0.000 1.286 279 N CA -1.136 51.859 53.050 -0.092 0.000 0.896 279 N CB 1.280 39.828 38.487 0.100 0.000 1.093 279 N HN 0.294 nan 8.380 nan 0.000 0.480 280 P HA -0.193 nan 4.420 nan 0.000 0.218 280 P C 0.728 178.001 177.300 -0.046 0.000 1.152 280 P CA 1.818 64.880 63.100 -0.062 0.000 0.857 280 P CB 0.263 31.955 31.700 -0.015 0.000 0.787 281 K N -1.361 119.050 120.400 0.018 0.000 2.148 281 K HA -0.013 4.309 4.320 0.004 0.000 0.204 281 K C 2.287 178.840 176.600 -0.078 0.000 1.050 281 K CA 1.337 57.697 56.287 0.121 0.000 0.942 281 K CB -0.808 31.865 32.500 0.288 0.000 0.724 281 K HN 0.178 nan 8.250 nan 0.000 0.446 282 G N 1.238 109.730 108.800 -0.514 0.000 2.403 282 G HA2 -0.186 3.776 3.960 0.004 0.000 0.216 282 G HA3 -0.186 3.776 3.960 0.004 0.000 0.216 282 G C 1.465 176.113 174.900 -0.419 0.000 1.154 282 G CA 0.393 44.891 45.100 -1.002 0.000 0.784 282 G HN 0.122 nan 8.290 nan 0.000 0.538 283 I N 0.642 120.995 120.570 -0.362 0.000 2.394 283 I HA -0.103 4.069 4.170 0.004 0.000 0.251 283 I C 2.339 178.383 176.117 -0.121 0.000 1.136 283 I CA 1.409 62.557 61.300 -0.253 0.000 1.425 283 I CB -0.106 37.784 38.000 -0.183 0.000 1.079 283 I HN 0.176 nan 8.210 nan 0.000 0.425 284 D N 0.856 121.218 120.400 -0.065 0.000 2.117 284 D HA -0.205 4.438 4.640 0.004 0.000 0.198 284 D C 2.080 178.354 176.300 -0.043 0.000 0.982 284 D CA 0.853 54.872 54.000 0.032 0.000 0.828 284 D CB 0.129 41.030 40.800 0.168 0.000 0.967 284 D HN 0.114 nan 8.370 nan 0.000 0.464 285 L N 0.177 121.246 121.223 -0.256 0.000 2.046 285 L HA -0.036 4.306 4.340 0.004 0.000 0.208 285 L C 2.019 178.740 176.870 -0.248 0.000 1.077 285 L CA 1.387 55.911 54.840 -0.527 0.000 0.747 285 L CB -0.894 40.788 42.059 -0.629 0.000 0.896 285 L HN 0.213 nan 8.230 nan 0.000 0.432 286 L N -0.416 120.688 121.223 -0.198 0.000 2.046 286 L HA -0.246 4.097 4.340 0.004 0.000 0.208 286 L C 2.533 179.351 176.870 -0.087 0.000 1.077 286 L CA 1.823 56.569 54.840 -0.158 0.000 0.747 286 L CB -0.654 41.299 42.059 -0.177 0.000 0.896 286 L HN 0.450 nan 8.230 nan 0.000 0.432 287 Q N -0.923 118.853 119.800 -0.041 0.000 2.170 287 Q HA -0.204 4.139 4.340 0.004 0.000 0.203 287 Q C 2.194 178.217 176.000 0.038 0.000 0.976 287 Q CA 1.604 57.421 55.803 0.025 0.000 0.858 287 Q CB -0.149 28.618 28.738 0.047 0.000 0.907 287 Q HN 0.528 nan 8.270 nan 0.000 0.433 288 R N -0.456 120.049 120.500 0.009 0.000 2.193 288 R HA 0.052 4.394 4.340 0.004 0.000 0.213 288 R C 1.921 178.242 176.300 0.034 0.000 1.055 288 R CA 0.830 56.950 56.100 0.035 0.000 0.995 288 R CB 0.081 30.400 30.300 0.032 0.000 0.893 288 R HN 0.288 nan 8.270 nan 0.000 0.459 289 M N -0.029 119.563 119.600 -0.013 0.000 2.429 289 M HA 0.054 4.536 4.480 0.004 0.000 0.265 289 M C 0.680 176.980 176.300 0.001 0.000 1.120 289 M CA 0.863 56.154 55.300 -0.015 0.000 1.173 289 M CB 0.371 32.914 32.600 -0.095 0.000 1.343 289 M HN -0.022 nan 8.290 nan 0.000 0.464 290 L N 2.010 123.194 121.223 -0.065 0.000 2.583 290 L HA 0.236 4.578 4.340 0.004 0.000 0.239 290 L C -0.918 176.116 176.870 0.273 0.000 1.347 290 L CA -0.568 54.212 54.840 -0.100 0.000 1.246 290 L CB -0.572 41.364 42.059 -0.204 0.000 1.496 290 L HN -0.035 nan 8.230 nan 0.000 0.413 291 V N 0.224 120.372 119.914 0.389 0.000 2.495 291 V HA 0.143 4.266 4.120 0.004 0.000 0.298 291 V C 0.741 177.098 176.094 0.439 0.000 1.031 291 V CA -0.577 61.941 62.300 0.363 0.000 0.871 291 V CB 1.951 33.910 31.823 0.226 0.000 0.988 291 V HN 0.368 nan 8.190 nan 0.000 0.432 292 F N 2.419 122.523 119.950 0.258 0.000 2.095 292 F HA -0.091 4.438 4.527 0.003 0.000 0.298 292 F C 1.343 177.196 175.800 0.087 0.000 1.104 292 F CA 1.550 59.643 58.000 0.156 0.000 1.232 292 F CB 0.133 39.215 39.000 0.137 0.000 0.987 292 F HN 0.613 nan 8.300 nan 0.000 0.475 293 D N 1.954 122.370 120.400 0.027 0.000 2.346 293 D HA 0.044 4.686 4.640 0.004 0.000 0.260 293 D C -1.535 174.725 176.300 -0.066 0.000 1.252 293 D CA -2.167 51.776 54.000 -0.095 0.000 0.895 293 D CB 1.042 41.876 40.800 0.057 0.000 1.097 293 D HN 0.102 nan 8.370 nan 0.000 0.489 294 P HA -0.171 nan 4.420 nan 0.000 0.218 294 P C 0.956 178.254 177.300 -0.004 0.000 1.148 294 P CA 0.927 63.994 63.100 -0.056 0.000 0.822 294 P CB 0.179 31.820 31.700 -0.098 0.000 0.784 295 A N -0.002 122.811 122.820 -0.012 0.000 2.121 295 A HA -0.009 4.314 4.320 0.004 0.000 0.218 295 A C 2.265 179.869 177.584 0.033 0.000 1.154 295 A CA 2.052 54.095 52.037 0.011 0.000 0.679 295 A CB -1.181 17.823 19.000 0.006 0.000 0.795 295 A HN 0.332 nan 8.150 nan 0.000 0.458 296 K N -0.236 120.192 120.400 0.046 0.000 2.358 296 K HA 0.270 4.593 4.320 0.004 0.000 0.197 296 K C 0.898 177.546 176.600 0.081 0.000 1.025 296 K CA 0.145 56.471 56.287 0.066 0.000 1.104 296 K CB -0.260 32.288 32.500 0.079 0.000 0.855 296 K HN 0.545 nan 8.250 nan 0.000 0.531 297 R N 0.452 121.002 120.500 0.084 0.000 2.438 297 R HA 0.362 4.705 4.340 0.004 0.000 0.287 297 R C -0.069 176.282 176.300 0.085 0.000 1.077 297 R CA -0.340 55.822 56.100 0.103 0.000 1.034 297 R CB 0.394 30.769 30.300 0.126 0.000 0.993 297 R HN 0.481 nan 8.270 nan 0.000 0.459 298 I N 2.988 123.606 120.570 0.080 0.000 2.813 298 I HA -0.045 4.127 4.170 0.004 0.000 0.287 298 I C 0.557 176.719 176.117 0.075 0.000 1.196 298 I CA 0.388 61.731 61.300 0.072 0.000 1.421 298 I CB 0.888 38.923 38.000 0.059 0.000 1.365 298 I HN 0.779 nan 8.210 nan 0.000 0.591 299 T N 3.622 118.221 114.554 0.074 0.000 2.847 299 T HA 0.454 4.807 4.350 0.004 0.000 0.279 299 T C 1.024 175.766 174.700 0.070 0.000 0.984 299 T CA -0.175 61.978 62.100 0.087 0.000 0.988 299 T CB 1.570 70.489 68.868 0.086 0.000 1.040 299 T HN 0.709 nan 8.240 nan 0.000 0.528 300 A N 0.698 123.564 122.820 0.075 0.000 1.902 300 A HA -0.051 4.271 4.320 0.004 0.000 0.217 300 A C 2.337 179.929 177.584 0.013 0.000 1.181 300 A CA 1.974 54.015 52.037 0.006 0.000 0.623 300 A CB -0.986 17.971 19.000 -0.072 0.000 0.818 300 A HN 0.993 nan 8.150 nan 0.000 0.443 301 K N -0.076 120.349 120.400 0.041 0.000 2.026 301 K HA -0.203 4.119 4.320 0.004 0.000 0.208 301 K C 1.861 178.487 176.600 0.043 0.000 1.048 301 K CA 1.804 58.121 56.287 0.051 0.000 0.929 301 K CB -0.215 32.325 32.500 0.067 0.000 0.713 301 K HN 0.624 nan 8.250 nan 0.000 0.439 302 E N -0.061 120.169 120.200 0.050 0.000 2.150 302 E HA -0.161 4.192 4.350 0.004 0.000 0.193 302 E C 1.938 178.574 176.600 0.060 0.000 0.985 302 E CA 0.941 57.372 56.400 0.052 0.000 0.814 302 E CB -0.095 29.645 29.700 0.067 0.000 0.752 302 E HN 0.444 nan 8.360 nan 0.000 0.466 303 A N 1.138 123.990 122.820 0.054 0.000 1.969 303 A HA -0.119 4.203 4.320 0.004 0.000 0.218 303 A C 2.149 179.778 177.584 0.076 0.000 1.169 303 A CA 0.860 52.933 52.037 0.060 0.000 0.635 303 A CB -0.499 18.510 19.000 0.016 0.000 0.810 303 A HN 0.138 nan 8.150 nan 0.000 0.445 304 L N -0.672 120.568 121.223 0.029 0.000 2.201 304 L HA -0.162 4.180 4.340 0.004 0.000 0.212 304 L C 2.001 178.731 176.870 -0.233 0.000 1.105 304 L CA 1.338 56.199 54.840 0.034 0.000 0.775 304 L CB -0.397 41.707 42.059 0.076 0.000 0.913 304 L HN 0.471 nan 8.230 nan 0.000 0.440 305 E N -1.906 118.116 120.200 -0.297 0.000 2.489 305 E HA -0.027 4.326 4.350 0.004 0.000 0.193 305 E C 0.506 177.036 176.600 -0.117 0.000 1.057 305 E CA -0.206 55.923 56.400 -0.451 0.000 0.866 305 E CB 0.067 29.639 29.700 -0.214 0.000 0.916 305 E HN 0.332 nan 8.360 nan 0.000 0.500 306 H N 1.167 120.196 119.070 -0.067 0.000 2.732 306 H HA 0.022 4.581 4.556 0.004 0.000 0.351 306 H C -1.734 173.631 175.328 0.062 0.000 1.090 306 H CA -1.611 54.452 56.048 0.025 0.000 1.431 306 H CB 1.354 31.160 29.762 0.073 0.000 1.447 306 H HN -0.167 nan 8.280 nan 0.000 0.582 307 P HA -0.235 nan 4.420 nan 0.000 0.218 307 P C 1.140 178.556 177.300 0.195 0.000 1.152 307 P CA 1.344 64.423 63.100 -0.035 0.000 0.857 307 P CB -0.198 31.411 31.700 -0.152 0.000 0.787 308 Y N 0.054 120.545 120.300 0.318 0.000 2.256 308 Y HA -0.122 4.431 4.550 0.004 0.000 0.288 308 Y C 1.587 177.605 175.900 0.197 0.000 1.155 308 Y CA 1.355 59.608 58.100 0.256 0.000 1.203 308 Y CB -0.780 37.848 38.460 0.280 0.000 0.980 308 Y HN -0.113 nan 8.280 nan 0.000 0.530 309 L N 0.968 122.291 121.223 0.167 0.000 2.700 309 L HA 0.047 4.390 4.340 0.004 0.000 0.234 309 L C 2.107 179.008 176.870 0.051 0.000 1.156 309 L CA 0.296 55.187 54.840 0.084 0.000 0.946 309 L CB -0.425 41.791 42.059 0.262 0.000 1.216 309 L HN 0.285 nan 8.230 nan 0.000 0.493 310 Q N -0.561 119.253 119.800 0.022 0.000 2.234 310 Q HA -0.201 4.142 4.340 0.004 0.000 0.206 310 Q C 1.473 177.402 176.000 -0.117 0.000 0.980 310 Q CA 2.028 57.834 55.803 0.004 0.000 0.869 310 Q CB -0.624 28.113 28.738 -0.001 0.000 0.912 310 Q HN 0.285 nan 8.270 nan 0.000 0.436 311 T N -0.006 114.389 114.554 -0.266 0.000 2.833 311 T HA -0.115 4.238 4.350 0.004 0.000 0.269 311 T C 0.392 174.649 174.700 -0.738 0.000 1.054 311 T CA 1.401 63.179 62.100 -0.536 0.000 1.135 311 T CB -0.149 68.261 68.868 -0.762 0.000 0.869 311 T HN 0.486 nan 8.240 nan 0.000 0.466 312 Y N -1.012 119.103 120.300 -0.309 0.000 2.445 312 Y HA 0.327 4.880 4.550 0.004 0.000 0.247 312 Y C 0.852 176.386 175.900 -0.611 0.000 1.129 312 Y CA -1.121 56.633 58.100 -0.576 0.000 1.251 312 Y CB -0.166 37.707 38.460 -0.978 0.000 1.176 312 Y HN 0.191 nan 8.280 nan 0.000 0.522 313 H N 1.676 120.604 119.070 -0.237 0.000 2.886 313 H HA 0.269 4.827 4.556 0.004 0.000 0.329 313 H C -0.876 174.476 175.328 0.040 0.000 1.044 313 H CA 0.069 56.137 56.048 0.033 0.000 1.456 313 H CB 0.483 30.313 29.762 0.113 0.000 1.464 313 H HN 0.050 nan 8.280 nan 0.000 0.573 314 D N 6.553 126.747 120.400 -0.343 0.000 2.375 314 D HA 0.127 4.770 4.640 0.004 0.000 0.241 314 D C -2.226 173.888 176.300 -0.309 0.000 1.361 314 D CA -1.854 51.948 54.000 -0.330 0.000 0.995 314 D CB 1.580 42.329 40.800 -0.086 0.000 1.312 314 D HN 0.382 nan 8.370 nan 0.000 0.576 315 P HA -0.073 nan 4.420 nan 0.000 0.228 315 P C 0.438 177.733 177.300 -0.008 0.000 1.151 315 P CA 0.560 63.602 63.100 -0.097 0.000 0.770 315 P CB 0.499 32.184 31.700 -0.025 0.000 0.786 316 N N -0.214 118.466 118.700 -0.032 0.000 2.336 316 N HA -0.029 4.714 4.740 0.004 0.000 0.189 316 N C 0.285 175.805 175.510 0.017 0.000 1.113 316 N CA 0.534 53.584 53.050 0.001 0.000 0.858 316 N CB 0.113 38.595 38.487 -0.009 0.000 0.970 316 N HN 0.163 nan 8.380 nan 0.000 0.471 317 D N 0.688 121.104 120.400 0.028 0.000 2.945 317 D HA 0.140 4.783 4.640 0.004 0.000 0.366 317 D C -0.979 175.373 176.300 0.087 0.000 1.352 317 D CA -0.078 53.951 54.000 0.049 0.000 0.810 317 D CB -0.011 40.817 40.800 0.045 0.000 1.170 317 D HN -0.028 nan 8.370 nan 0.000 0.461 318 E N 1.081 121.340 120.200 0.099 0.000 2.914 318 E HA 0.264 4.616 4.350 0.004 0.000 0.246 318 E C -2.456 174.218 176.600 0.123 0.000 1.146 318 E CA -1.840 54.636 56.400 0.126 0.000 0.803 318 E CB 1.347 31.149 29.700 0.169 0.000 1.409 318 E HN 0.120 nan 8.360 nan 0.000 0.392 319 P HA -0.128 nan 4.420 nan 0.000 0.259 319 P C 0.697 178.081 177.300 0.139 0.000 1.155 319 P CA 0.686 63.877 63.100 0.151 0.000 0.759 319 P CB 0.664 32.505 31.700 0.235 0.000 0.753 320 E N 2.788 123.053 120.200 0.108 0.000 2.299 320 E HA 0.260 4.613 4.350 0.004 0.000 0.193 320 E C 1.094 177.752 176.600 0.097 0.000 0.998 320 E CA 0.695 57.150 56.400 0.092 0.000 0.851 320 E CB -0.766 28.978 29.700 0.074 0.000 0.795 320 E HN 0.877 nan 8.360 nan 0.000 0.492 321 G N -2.150 106.720 108.800 0.117 0.000 2.756 321 G HA2 0.435 4.398 3.960 0.004 0.000 0.678 321 G HA3 0.435 4.398 3.960 0.004 0.000 0.678 321 G C -0.131 174.818 174.900 0.081 0.000 1.349 321 G CA 0.404 45.585 45.100 0.134 0.000 0.847 321 G HN 1.383 nan 8.290 nan 0.000 0.548 322 E N 0.241 120.478 120.200 0.063 0.000 2.263 322 E HA 0.776 5.128 4.350 0.004 0.000 0.268 322 E C -2.769 173.817 176.600 -0.024 0.000 0.884 322 E CA -1.273 55.136 56.400 0.016 0.000 0.766 322 E CB 2.012 31.715 29.700 0.005 0.000 1.196 322 E HN 0.720 nan 8.360 nan 0.000 0.416 323 P HA 0.089 nan 4.420 nan 0.000 0.260 323 P C -0.491 176.723 177.300 -0.142 0.000 1.185 323 P CA 0.244 63.298 63.100 -0.076 0.000 0.763 323 P CB 0.175 31.844 31.700 -0.051 0.000 0.776 324 I N 6.592 127.019 120.570 -0.238 0.000 2.353 324 I HA 0.272 4.445 4.170 0.004 0.000 0.293 324 I C -1.691 174.278 176.117 -0.246 0.000 0.992 324 I CA -2.558 58.517 61.300 -0.374 0.000 1.268 324 I CB 1.514 39.058 38.000 -0.761 0.000 1.387 324 I HN 0.198 nan 8.210 nan 0.000 0.478 325 P HA 0.184 nan 4.420 nan 0.000 0.275 325 P C -2.397 174.861 177.300 -0.069 0.000 1.228 325 P CA -1.478 61.568 63.100 -0.090 0.000 0.786 325 P CB 0.407 32.081 31.700 -0.043 0.000 0.927 326 P HA -0.187 nan 4.420 nan 0.000 0.217 326 P C 1.680 178.995 177.300 0.025 0.000 1.148 326 P CA 1.812 64.888 63.100 -0.040 0.000 0.828 326 P CB -0.365 31.241 31.700 -0.158 0.000 0.783 327 S N -1.935 113.767 115.700 0.003 0.000 2.500 327 S HA -0.177 4.295 4.470 0.004 0.000 0.239 327 S C 1.754 176.423 174.600 0.114 0.000 0.989 327 S CA 0.415 58.648 58.200 0.055 0.000 0.951 327 S CB -1.705 61.521 63.200 0.043 0.000 0.759 327 S HN 0.057 nan 8.310 nan 0.000 0.523 328 F N 1.740 121.646 119.950 -0.072 0.000 2.161 328 F HA 0.108 4.638 4.527 0.005 0.000 0.300 328 F C 0.595 176.435 175.800 0.066 0.000 1.089 328 F CA 0.969 58.918 58.000 -0.085 0.000 1.282 328 F CB -0.057 38.763 39.000 -0.300 0.000 1.010 328 F HN 0.203 nan 8.300 nan 0.000 0.485 329 F N 1.002 120.905 119.950 -0.077 0.000 2.701 329 F HA 0.257 4.786 4.527 0.004 0.000 0.315 329 F C 1.418 176.804 175.800 -0.689 0.000 1.277 329 F CA -0.997 56.630 58.000 -0.621 0.000 1.180 329 F CB -0.580 38.098 39.000 -0.537 0.000 1.273 329 F HN -0.055 nan 8.300 nan 0.000 0.532 330 E N 1.215 121.347 120.200 -0.112 0.000 2.130 330 E HA -0.268 4.085 4.350 0.004 0.000 0.196 330 E C 2.031 178.673 176.600 0.069 0.000 0.998 330 E CA 1.951 58.413 56.400 0.104 0.000 0.806 330 E CB -0.425 29.426 29.700 0.253 0.000 0.738 330 E HN 0.472 nan 8.360 nan 0.000 0.459 331 F N -0.348 119.735 119.950 0.221 0.000 2.287 331 F HA -0.083 4.447 4.527 0.005 0.000 0.301 331 F C 1.517 177.332 175.800 0.025 0.000 1.069 331 F CA 1.104 59.207 58.000 0.171 0.000 1.372 331 F CB -0.705 38.340 39.000 0.074 0.000 1.056 331 F HN -0.082 nan 8.300 nan 0.000 0.523 332 D N -0.510 119.636 120.400 -0.424 0.000 2.371 332 D HA -0.091 4.552 4.640 0.004 0.000 0.221 332 D C 1.223 177.134 176.300 -0.649 0.000 0.986 332 D CA 0.895 54.619 54.000 -0.460 0.000 0.899 332 D CB -0.431 39.985 40.800 -0.640 0.000 0.902 332 D HN 0.554 nan 8.370 nan 0.000 0.530 333 H N -0.996 117.882 119.070 -0.319 0.000 2.486 333 H HA 0.136 4.695 4.556 0.004 0.000 0.284 333 H C -0.479 174.368 175.328 -0.801 0.000 1.103 333 H CA -0.102 55.638 56.048 -0.514 0.000 1.089 333 H CB 0.146 29.565 29.762 -0.572 0.000 1.603 333 H HN 0.069 nan 8.280 nan 0.000 0.557 334 Y N 0.001 120.339 120.300 0.063 0.000 2.406 334 Y HA 0.376 4.929 4.550 0.005 0.000 0.340 334 Y C 0.933 176.857 175.900 0.039 0.000 0.975 334 Y CA -0.958 57.178 58.100 0.060 0.000 1.056 334 Y CB 1.356 39.861 38.460 0.074 0.000 1.210 334 Y HN 0.041 nan 8.280 nan 0.000 0.448 335 K N 0.942 121.444 120.400 0.170 0.000 2.372 335 K HA 0.311 4.634 4.320 0.004 0.000 0.200 335 K C 0.020 176.675 176.600 0.091 0.000 1.022 335 K CA 0.113 56.457 56.287 0.096 0.000 1.125 335 K CB -0.177 32.356 32.500 0.054 0.000 0.855 335 K HN 0.667 nan 8.250 nan 0.000 0.524 336 E N 0.588 120.856 120.200 0.113 0.000 2.383 336 E HA 0.468 4.820 4.350 0.004 0.000 0.264 336 E C 0.287 176.925 176.600 0.064 0.000 1.050 336 E CA 0.167 56.611 56.400 0.072 0.000 0.896 336 E CB 1.245 30.980 29.700 0.057 0.000 0.982 336 E HN 0.482 nan 8.360 nan 0.000 0.424 337 A N 2.683 125.530 122.820 0.044 0.000 2.511 337 A HA 0.199 4.522 4.320 0.004 0.000 0.242 337 A C -0.623 176.985 177.584 0.039 0.000 1.069 337 A CA -0.241 51.819 52.037 0.038 0.000 0.763 337 A CB 0.029 19.046 19.000 0.028 0.000 1.001 337 A HN 0.357 nan 8.150 nan 0.000 0.498 338 L N 2.425 123.672 121.223 0.041 0.000 2.309 338 L HA 0.514 4.856 4.340 0.004 0.000 0.282 338 L C 1.146 178.034 176.870 0.031 0.000 1.036 338 L CA 0.304 55.167 54.840 0.039 0.000 0.806 338 L CB 1.444 43.529 42.059 0.043 0.000 1.220 338 L HN 0.925 nan 8.230 nan 0.000 0.429 339 T N -1.554 113.016 114.554 0.027 0.000 2.912 339 T HA 0.313 4.666 4.350 0.004 0.000 0.280 339 T C 1.223 175.940 174.700 0.027 0.000 0.989 339 T CA -0.288 61.826 62.100 0.023 0.000 0.995 339 T CB 0.776 69.653 68.868 0.015 0.000 1.077 339 T HN 0.563 nan 8.240 nan 0.000 0.531 340 T N 0.323 114.890 114.554 0.022 0.000 2.665 340 T HA -0.128 4.225 4.350 0.004 0.000 0.268 340 T C 1.822 176.512 174.700 -0.016 0.000 1.035 340 T CA 1.664 63.776 62.100 0.019 0.000 1.151 340 T CB -0.361 68.510 68.868 0.005 0.000 0.862 340 T HN 0.714 nan 8.240 nan 0.000 0.438 341 K N 0.592 120.990 120.400 -0.005 0.000 2.097 341 K HA -0.164 4.158 4.320 0.004 0.000 0.206 341 K C 1.815 178.460 176.600 0.074 0.000 1.049 341 K CA 1.536 57.845 56.287 0.036 0.000 0.933 341 K CB -0.101 32.435 32.500 0.061 0.000 0.717 341 K HN 0.210 nan 8.250 nan 0.000 0.442 342 D N 0.930 121.358 120.400 0.046 0.000 2.117 342 D HA -0.157 4.486 4.640 0.004 0.000 0.197 342 D C 1.986 178.330 176.300 0.074 0.000 0.987 342 D CA 1.010 55.041 54.000 0.052 0.000 0.829 342 D CB -0.106 40.717 40.800 0.037 0.000 0.961 342 D HN 0.244 nan 8.370 nan 0.000 0.460 343 L N 0.580 121.844 121.223 0.068 0.000 2.056 343 L HA -0.134 4.208 4.340 0.004 0.000 0.207 343 L C 2.406 179.380 176.870 0.172 0.000 1.078 343 L CA 1.066 55.971 54.840 0.108 0.000 0.749 343 L CB -0.273 41.873 42.059 0.145 0.000 0.901 343 L HN -0.052 nan 8.230 nan 0.000 0.433 344 K N 0.164 120.548 120.400 -0.028 0.000 2.057 344 K HA -0.229 4.094 4.320 0.004 0.000 0.207 344 K C 2.188 178.990 176.600 0.336 0.000 1.049 344 K CA 1.307 57.412 56.287 -0.303 0.000 0.931 344 K CB -0.081 31.954 32.500 -0.775 0.000 0.714 344 K HN -0.013 nan 8.250 nan 0.000 0.440 345 K N 1.499 122.118 120.400 0.365 0.000 2.097 345 K HA -0.057 4.265 4.320 0.004 0.000 0.205 345 K C 1.852 178.656 176.600 0.341 0.000 1.050 345 K CA 1.027 57.529 56.287 0.359 0.000 0.938 345 K CB -0.198 32.367 32.500 0.107 0.000 0.718 345 K HN 0.036 nan 8.250 nan 0.000 0.442 346 L N 0.075 121.441 121.223 0.239 0.000 2.046 346 L HA -0.166 4.176 4.340 0.004 0.000 0.208 346 L C 2.304 179.320 176.870 0.243 0.000 1.077 346 L CA 1.324 56.275 54.840 0.185 0.000 0.747 346 L CB -0.366 41.723 42.059 0.051 0.000 0.896 346 L HN 0.186 nan 8.230 nan 0.000 0.432 347 I N -1.523 119.247 120.570 0.334 0.000 2.286 347 I HA -0.303 3.870 4.170 0.004 0.000 0.245 347 I C 2.433 178.834 176.117 0.472 0.000 1.104 347 I CA 1.099 62.629 61.300 0.383 0.000 1.397 347 I CB -0.469 37.831 38.000 0.499 0.000 1.072 347 I HN 0.524 nan 8.210 nan 0.000 0.417 348 W N 2.907 124.475 121.300 0.447 0.000 2.317 348 W HA -0.282 4.380 4.660 0.004 0.000 0.318 348 W C 2.209 178.908 176.519 0.300 0.000 1.227 348 W CA 1.904 59.455 57.345 0.343 0.000 1.269 348 W CB -0.582 29.158 29.460 0.467 0.000 1.155 348 W HN 0.216 nan 8.180 nan 0.000 0.484 349 N N 0.856 119.886 118.700 0.551 0.000 2.104 349 N HA -0.228 4.514 4.740 0.004 0.000 0.190 349 N C 1.516 177.139 175.510 0.190 0.000 1.024 349 N CA 2.166 55.431 53.050 0.359 0.000 0.853 349 N CB -0.885 37.774 38.487 0.286 0.000 1.008 349 N HN 0.263 nan 8.380 nan 0.000 0.424 350 E N 1.139 121.432 120.200 0.155 0.000 2.072 350 E HA -0.008 4.344 4.350 0.004 0.000 0.191 350 E C 1.958 178.555 176.600 -0.005 0.000 0.985 350 E CA 0.782 57.227 56.400 0.076 0.000 0.801 350 E CB -0.347 29.398 29.700 0.076 0.000 0.750 350 E HN 0.365 nan 8.360 nan 0.000 0.452 351 I N -0.474 120.043 120.570 -0.089 0.000 2.226 351 I HA -0.218 3.954 4.170 0.004 0.000 0.245 351 I C 1.249 177.101 176.117 -0.442 0.000 1.100 351 I CA 0.960 62.069 61.300 -0.318 0.000 1.374 351 I CB -0.184 37.480 38.000 -0.561 0.000 1.057 351 I HN 0.078 nan 8.210 nan 0.000 0.413 352 F N 0.642 120.450 119.950 -0.236 0.000 2.765 352 F HA 0.109 4.638 4.527 0.004 0.000 0.302 352 F C 0.920 176.665 175.800 -0.092 0.000 1.111 352 F CA -0.070 57.799 58.000 -0.218 0.000 1.359 352 F CB -0.179 38.610 39.000 -0.351 0.000 1.097 352 F HN 0.033 nan 8.300 nan 0.000 0.577 353 S N 0.000 115.750 115.700 0.083 0.000 2.498 353 S HA 0.000 4.473 4.470 0.004 0.000 0.327 353 S CA 0.000 58.248 58.200 0.079 0.000 1.107 353 S CB 0.000 63.261 63.200 0.102 0.000 0.593 353 S HN 0.000 nan 8.310 nan 0.000 0.517