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 2vwn_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGEQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKTR 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.075 176.117 -0.070 0.000 1.063 16 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 16 I CB 0.000 37.970 38.000 -0.049 0.000 1.214 17 V N 5.346 125.225 119.914 -0.058 0.000 2.465 17 V HA 0.781 4.902 4.120 0.001 0.000 0.279 17 V C 1.073 177.132 176.094 -0.057 0.000 1.045 17 V CA 0.976 63.222 62.300 -0.090 0.000 0.938 17 V CB 0.818 32.618 31.823 -0.038 0.000 0.986 17 V HN 1.150 nan 8.190 nan 0.000 0.467 18 G N 4.007 112.762 108.800 -0.075 0.000 2.569 18 G HA2 0.262 4.222 3.960 0.001 0.000 0.259 18 G HA3 0.262 4.222 3.960 0.001 0.000 0.259 18 G C 0.677 175.554 174.900 -0.038 0.000 1.263 18 G CA -0.223 44.856 45.100 -0.035 0.000 0.928 18 G HN 2.359 nan 8.290 nan 0.000 0.572 19 G N -1.781 107.006 108.800 -0.021 0.000 2.569 19 G HA2 0.227 4.188 3.960 0.001 0.000 0.259 19 G HA3 0.227 4.188 3.960 0.001 0.000 0.259 19 G C -0.125 174.755 174.900 -0.034 0.000 1.263 19 G CA 1.408 46.493 45.100 -0.025 0.000 0.928 19 G HN 1.784 nan 8.290 nan 0.000 0.572 20 Q N -0.624 119.148 119.800 -0.046 0.000 2.511 20 Q HA 0.492 4.832 4.340 0.001 0.000 0.289 20 Q C -0.867 175.088 176.000 -0.073 0.000 1.021 20 Q CA -0.903 54.870 55.803 -0.050 0.000 0.785 20 Q CB 2.002 30.717 28.738 -0.039 0.000 1.472 20 Q HN 0.676 nan 8.270 nan 0.000 0.411 21 E N 0.466 120.623 120.200 -0.072 0.000 2.373 21 E HA 0.123 4.473 4.350 0.001 0.000 0.267 21 E C -0.739 175.799 176.600 -0.105 0.000 1.032 21 E CA -0.187 56.156 56.400 -0.095 0.000 0.889 21 E CB 0.690 30.346 29.700 -0.073 0.000 0.984 21 E HN 0.370 nan 8.360 nan 0.000 0.425 22 c N 4.022 122.536 118.600 -0.144 0.000 2.629 22 c HA 0.083 4.653 4.570 0.001 0.000 0.410 22 c C 0.943 174.959 174.090 -0.123 0.000 1.339 22 c CA -0.332 55.906 56.329 -0.150 0.000 1.810 22 c CB -0.740 41.646 42.510 -0.207 0.000 2.549 22 c HN 0.605 nan 8.230 nan 0.000 0.589 23 K N 1.485 121.822 120.400 -0.105 0.000 2.120 23 K HA 0.112 4.433 4.320 0.001 0.000 0.245 23 K C 0.104 176.643 176.600 -0.102 0.000 1.024 23 K CA -0.476 55.759 56.287 -0.086 0.000 0.906 23 K CB 0.370 32.831 32.500 -0.064 0.000 1.051 23 K HN 0.592 nan 8.250 nan 0.000 0.491 24 D N 0.088 120.441 120.400 -0.078 0.000 2.531 24 D HA 0.025 4.665 4.640 0.001 0.000 0.239 24 D C 0.977 177.215 176.300 -0.102 0.000 1.144 24 D CA 1.816 55.768 54.000 -0.080 0.000 0.869 24 D CB 0.283 41.051 40.800 -0.053 0.000 1.160 24 D HN 0.694 nan 8.370 nan 0.000 0.484 25 G N 3.403 112.121 108.800 -0.136 0.000 2.205 25 G HA2 -0.377 3.584 3.960 0.001 0.000 0.261 25 G HA3 -0.377 3.584 3.960 0.001 0.000 0.261 25 G C 1.005 175.755 174.900 -0.251 0.000 0.980 25 G CA 0.623 45.623 45.100 -0.168 0.000 0.632 25 G HN 0.584 nan 8.290 nan 0.000 0.533 26 E N -0.860 119.187 120.200 -0.255 0.000 2.216 26 E HA 0.095 4.446 4.350 0.001 0.000 0.192 26 E C 0.754 177.041 176.600 -0.522 0.000 0.988 26 E CA 1.164 57.386 56.400 -0.296 0.000 0.834 26 E CB -0.049 29.533 29.700 -0.197 0.000 0.772 26 E HN 0.541 nan 8.360 nan 0.000 0.479 27 c N 1.601 119.838 118.600 -0.605 0.000 3.290 27 c HA 0.305 4.876 4.570 0.001 0.000 0.206 27 c C -1.806 171.674 174.090 -1.017 0.000 1.639 27 c CA -1.012 54.791 56.329 -0.876 0.000 1.408 27 c CB 0.458 42.687 42.510 -0.468 0.000 2.197 27 c HN 0.345 nan 8.230 nan 0.000 0.508 28 P HA -0.024 nan 4.420 nan 0.000 0.236 28 P C 0.739 177.781 177.300 -0.429 0.000 1.177 28 P CA 0.898 63.613 63.100 -0.642 0.000 0.773 28 P CB -0.008 31.405 31.700 -0.478 0.000 0.878 29 W N -0.560 120.691 121.300 -0.082 0.000 3.256 29 W HA 0.405 5.066 4.660 0.001 0.000 0.269 29 W C 0.578 177.090 176.519 -0.013 0.000 1.310 29 W CA -0.687 56.625 57.345 -0.056 0.000 1.673 29 W CB -1.490 27.933 29.460 -0.062 0.000 1.115 29 W HN -0.135 nan 8.180 nan 0.000 0.686 30 Q N 2.549 122.333 119.800 -0.027 0.000 2.311 30 Q HA 0.437 4.778 4.340 0.001 0.000 0.272 30 Q C -0.297 175.763 176.000 0.100 0.000 1.012 30 Q CA 0.359 56.205 55.803 0.072 0.000 0.891 30 Q CB 0.917 29.649 28.738 -0.009 0.000 1.201 30 Q HN 0.262 nan 8.270 nan 0.000 0.391 31 A N 3.840 126.733 122.820 0.122 0.000 2.354 31 A HA 0.770 5.091 4.320 0.001 0.000 0.321 31 A C -1.768 175.864 177.584 0.080 0.000 1.125 31 A CA -0.752 51.343 52.037 0.098 0.000 0.799 31 A CB 1.307 20.360 19.000 0.088 0.000 1.293 31 A HN 0.682 nan 8.150 nan 0.000 0.452 32 L N 1.443 122.684 121.223 0.031 0.000 2.381 32 L HA 0.577 4.917 4.340 0.001 0.000 0.274 32 L C -1.128 175.663 176.870 -0.131 0.000 0.988 32 L CA -0.294 54.510 54.840 -0.061 0.000 0.824 32 L CB 1.419 43.393 42.059 -0.142 0.000 1.263 32 L HN 0.624 nan 8.230 nan 0.000 0.410 33 L N 6.346 127.385 121.223 -0.306 0.000 2.290 33 L HA 0.491 4.831 4.340 0.001 0.000 0.284 33 L C -0.111 176.502 176.870 -0.429 0.000 1.078 33 L CA -0.478 54.114 54.840 -0.415 0.000 0.815 33 L CB 0.798 42.311 42.059 -0.910 0.000 1.162 33 L HN 0.617 nan 8.230 nan 0.000 0.435 34 I N 0.121 120.694 120.570 0.005 0.000 2.569 34 I HA 0.523 4.694 4.170 0.001 0.000 0.296 34 I C -0.385 175.992 176.117 0.433 0.000 1.028 34 I CA -0.919 60.482 61.300 0.169 0.000 1.082 34 I CB 1.836 39.883 38.000 0.078 0.000 1.264 34 I HN 0.549 nan 8.210 nan 0.000 0.429 35 N N 3.069 122.033 118.700 0.441 0.000 2.495 35 N HA 0.194 4.935 4.740 0.001 0.000 0.294 35 N C 0.324 175.926 175.510 0.153 0.000 1.276 35 N CA -0.484 52.739 53.050 0.289 0.000 0.973 35 N CB 0.260 38.795 38.487 0.080 0.000 1.143 35 N HN 0.651 nan 8.380 nan 0.000 0.589 36 E N -0.858 119.394 120.200 0.088 0.000 2.333 36 E HA -0.104 4.247 4.350 0.001 0.000 0.198 36 E C 0.507 177.132 176.600 0.042 0.000 1.007 36 E CA 0.973 57.405 56.400 0.054 0.000 0.845 36 E CB -0.126 29.591 29.700 0.028 0.000 0.766 36 E HN 0.519 nan 8.360 nan 0.000 0.507 37 E N 0.570 120.797 120.200 0.045 0.000 2.502 37 E HA 0.021 4.372 4.350 0.001 0.000 0.194 37 E C -0.132 176.491 176.600 0.039 0.000 1.062 37 E CA 0.009 56.430 56.400 0.035 0.000 0.867 37 E CB -0.160 29.559 29.700 0.031 0.000 0.888 37 E HN 0.241 nan 8.360 nan 0.000 0.510 38 N N 1.583 120.316 118.700 0.054 0.000 2.741 38 N HA -0.190 4.551 4.740 0.001 0.000 0.250 38 N C -0.130 175.400 175.510 0.034 0.000 1.115 38 N CA 1.119 54.194 53.050 0.042 0.000 0.724 38 N CB -1.424 37.074 38.487 0.018 0.000 1.090 38 N HN 0.574 nan 8.380 nan 0.000 0.558 39 E N -0.180 120.061 120.200 0.068 0.000 2.195 39 E HA 0.587 4.938 4.350 0.001 0.000 0.271 39 E C 0.398 177.060 176.600 0.103 0.000 0.923 39 E CA -0.704 55.730 56.400 0.058 0.000 0.790 39 E CB 1.540 31.277 29.700 0.063 0.000 1.155 39 E HN 0.119 nan 8.360 nan 0.000 0.402 40 G N 2.119 110.921 108.800 0.003 0.000 2.403 40 G HA2 0.295 4.256 3.960 0.001 0.000 0.259 40 G HA3 0.295 4.256 3.960 0.001 0.000 0.259 40 G C -0.168 174.774 174.900 0.071 0.000 1.244 40 G CA -0.542 44.524 45.100 -0.057 0.000 0.849 40 G HN 0.655 nan 8.290 nan 0.000 0.532 41 F N -1.013 118.921 119.950 -0.025 0.000 2.831 41 F HA 0.566 5.094 4.527 0.001 0.000 0.334 41 F C 0.216 176.011 175.800 -0.009 0.000 1.071 41 F CA -1.284 56.711 58.000 -0.008 0.000 1.172 41 F CB 0.211 39.203 39.000 -0.013 0.000 1.054 41 F HN 0.495 nan 8.300 nan 0.000 0.572 42 c N 0.742 119.013 118.600 -0.548 0.000 3.285 42 c HA 0.760 5.331 4.570 0.001 0.000 0.325 42 c C 0.684 174.598 174.090 -0.294 0.000 1.304 42 c CA -0.592 55.525 56.329 -0.354 0.000 1.319 42 c CB 1.139 43.375 42.510 -0.456 0.000 1.640 42 c HN 0.696 nan 8.230 nan 0.000 0.477 43 G N 0.233 108.960 108.800 -0.123 0.000 2.537 43 G HA2 0.786 4.747 3.960 0.001 0.000 0.297 43 G HA3 0.786 4.747 3.960 0.001 0.000 0.297 43 G C -0.182 174.685 174.900 -0.055 0.000 1.310 43 G CA 0.253 45.326 45.100 -0.044 0.000 1.027 43 G HN 1.344 nan 8.290 nan 0.000 0.505 44 G N -2.255 106.558 108.800 0.022 0.000 2.645 44 G HA2 0.558 4.518 3.960 0.001 0.000 0.292 44 G HA3 0.558 4.518 3.960 0.001 0.000 0.292 44 G C -1.366 173.607 174.900 0.122 0.000 1.415 44 G CA -0.386 44.749 45.100 0.057 0.000 0.785 44 G HN 0.668 nan 8.290 nan 0.000 0.483 45 T N 1.015 115.655 114.554 0.144 0.000 2.812 45 T HA 0.460 4.811 4.350 0.001 0.000 0.282 45 T C 0.191 175.000 174.700 0.181 0.000 0.990 45 T CA -0.191 62.021 62.100 0.186 0.000 0.960 45 T CB 1.221 70.187 68.868 0.164 0.000 0.948 45 T HN 0.415 nan 8.240 nan 0.000 0.438 46 I N 3.947 124.639 120.570 0.204 0.000 2.517 46 I HA 0.092 4.263 4.170 0.001 0.000 0.285 46 I C 1.050 177.269 176.117 0.170 0.000 1.106 46 I CA 0.062 61.472 61.300 0.184 0.000 1.402 46 I CB 0.630 38.733 38.000 0.172 0.000 1.399 46 I HN 0.603 nan 8.210 nan 0.000 0.535 47 L N 5.035 126.375 121.223 0.196 0.000 2.425 47 L HA 0.162 4.502 4.340 0.001 0.000 0.215 47 L C 0.788 177.787 176.870 0.215 0.000 1.065 47 L CA 0.305 55.255 54.840 0.184 0.000 0.842 47 L CB 0.043 42.224 42.059 0.204 0.000 1.033 47 L HN 0.825 nan 8.230 nan 0.000 0.474 48 S N -2.496 113.388 115.700 0.307 0.000 2.683 48 S HA 0.182 4.652 4.470 0.001 0.000 0.269 48 S C 0.074 174.921 174.600 0.413 0.000 1.165 48 S CA -0.694 57.746 58.200 0.401 0.000 0.840 48 S CB 1.221 64.655 63.200 0.389 0.000 1.169 48 S HN -0.041 nan 8.310 nan 0.000 0.490 49 E N 0.151 120.515 120.200 0.273 0.000 2.209 49 E HA 0.086 4.436 4.350 0.001 0.000 0.196 49 E C 0.588 176.990 176.600 -0.330 0.000 0.993 49 E CA 1.783 58.069 56.400 -0.190 0.000 0.819 49 E CB -0.327 29.121 29.700 -0.421 0.000 0.745 49 E HN 0.577 nan 8.360 nan 0.000 0.477 50 F N -2.129 117.790 119.950 -0.051 0.000 2.706 50 F HA 0.249 4.777 4.527 0.001 0.000 0.308 50 F C -0.227 175.280 175.800 -0.489 0.000 1.095 50 F CA -0.176 57.644 58.000 -0.300 0.000 1.244 50 F CB 0.648 39.386 39.000 -0.437 0.000 1.063 50 F HN -0.150 nan 8.300 nan 0.000 0.582 51 Y N 0.732 121.150 120.300 0.196 0.000 2.376 51 Y HA 0.556 5.107 4.550 0.001 0.000 0.340 51 Y C -0.229 175.750 175.900 0.130 0.000 0.965 51 Y CA -1.317 56.876 58.100 0.155 0.000 1.078 51 Y CB 1.529 40.075 38.460 0.144 0.000 1.193 51 Y HN -0.343 nan 8.280 nan 0.000 0.452 52 I N 4.508 125.243 120.570 0.276 0.000 2.433 52 I HA 0.270 4.441 4.170 0.001 0.000 0.292 52 I C -0.854 175.395 176.117 0.220 0.000 1.001 52 I CA -0.933 60.492 61.300 0.208 0.000 1.119 52 I CB 1.685 39.778 38.000 0.155 0.000 1.289 52 I HN 0.431 nan 8.210 nan 0.000 0.438 53 L N 5.694 127.031 121.223 0.190 0.000 2.289 53 L HA 0.670 5.011 4.340 0.001 0.000 0.285 53 L C 0.077 177.020 176.870 0.122 0.000 1.049 53 L CA 0.768 55.714 54.840 0.177 0.000 0.804 53 L CB 1.449 43.614 42.059 0.176 0.000 1.195 53 L HN 0.808 nan 8.230 nan 0.000 0.428 54 T N 2.986 117.594 114.554 0.089 0.000 2.647 54 T HA 0.817 5.167 4.350 0.001 0.000 0.295 54 T C -1.353 173.317 174.700 -0.050 0.000 1.126 54 T CA -0.078 62.025 62.100 0.006 0.000 1.040 54 T CB 1.179 70.022 68.868 -0.041 0.000 1.472 54 T HN 0.844 nan 8.240 nan 0.000 0.500 55 A N 0.569 123.296 122.820 -0.154 0.000 2.309 55 A HA 0.733 5.054 4.320 0.001 0.000 0.298 55 A C 1.448 178.830 177.584 -0.336 0.000 1.165 55 A CA 0.217 52.108 52.037 -0.243 0.000 0.821 55 A CB 0.414 19.202 19.000 -0.353 0.000 1.102 55 A HN 1.177 nan 8.150 nan 0.000 0.500 56 A N 1.323 123.898 122.820 -0.408 0.000 1.940 56 A HA -0.189 4.132 4.320 0.001 0.000 0.219 56 A C 1.819 179.069 177.584 -0.557 0.000 1.176 56 A CA 1.904 53.637 52.037 -0.506 0.000 0.631 56 A CB -1.074 17.469 19.000 -0.762 0.000 0.814 56 A HN 1.109 nan 8.150 nan 0.000 0.446 57 H N -1.786 116.841 119.070 -0.739 0.000 2.491 57 H HA -0.097 4.459 4.556 0.001 0.000 0.290 57 H C 1.868 177.211 175.328 0.026 0.000 1.050 57 H CA 1.408 57.221 56.048 -0.392 0.000 1.309 57 H CB -0.781 28.805 29.762 -0.294 0.000 1.392 57 H HN 0.422 nan 8.280 nan 0.000 0.554 58 c N 1.184 119.561 118.600 -0.372 0.000 2.432 58 c HA 0.006 4.577 4.570 0.001 0.000 0.280 58 c C 2.954 177.062 174.090 0.030 0.000 1.353 58 c CA 0.286 56.532 56.329 -0.138 0.000 1.766 58 c CB -0.971 41.377 42.510 -0.271 0.000 1.924 58 c HN 0.524 nan 8.230 nan 0.000 0.509 59 L N -1.198 120.033 121.223 0.013 0.000 2.376 59 L HA -0.069 4.272 4.340 0.001 0.000 0.219 59 L C 0.888 177.742 176.870 -0.027 0.000 1.133 59 L CA 0.941 55.779 54.840 -0.004 0.000 0.816 59 L CB -0.507 41.521 42.059 -0.052 0.000 0.933 59 L HN 0.371 nan 8.230 nan 0.000 0.449 60 Y N 1.026 121.339 120.300 0.022 0.000 2.871 60 Y HA 0.304 4.854 4.550 0.001 0.000 0.378 60 Y C 1.305 177.201 175.900 -0.006 0.000 1.069 60 Y CA -0.953 57.170 58.100 0.039 0.000 1.662 60 Y CB -1.105 37.400 38.460 0.075 0.000 1.561 60 Y HN 0.017 nan 8.280 nan 0.000 0.483 61 A N 0.593 123.213 122.820 -0.333 0.000 2.583 61 A HA -0.106 4.215 4.320 0.001 0.000 0.249 61 A C 1.614 179.213 177.584 0.026 0.000 1.035 61 A CA 0.123 52.008 52.037 -0.254 0.000 0.777 61 A CB 0.180 18.871 19.000 -0.515 0.000 0.942 61 A HN 0.706 nan 8.150 nan 0.000 0.516 62 K N 1.274 121.684 120.400 0.017 0.000 2.063 62 K HA -0.125 4.196 4.320 0.001 0.000 0.208 62 K C 0.489 177.130 176.600 0.069 0.000 1.048 62 K CA 1.397 57.707 56.287 0.039 0.000 0.928 62 K CB -0.032 32.471 32.500 0.005 0.000 0.713 62 K HN 0.756 nan 8.250 nan 0.000 0.442 63 R N 0.054 120.599 120.500 0.075 0.000 2.561 63 R HA 0.331 4.672 4.340 0.001 0.000 0.297 63 R C -1.075 175.328 176.300 0.172 0.000 0.969 63 R CA -0.654 55.463 56.100 0.028 0.000 0.879 63 R CB 1.367 31.663 30.300 -0.007 0.000 1.178 63 R HN -0.040 nan 8.270 nan 0.000 0.445 64 F N -0.881 119.122 119.950 0.088 0.000 2.662 64 F HA 0.654 5.182 4.527 0.001 0.000 0.312 64 F C -1.168 174.699 175.800 0.113 0.000 1.113 64 F CA -1.233 56.865 58.000 0.164 0.000 0.951 64 F CB 1.528 40.742 39.000 0.356 0.000 1.344 64 F HN 0.133 nan 8.300 nan 0.000 0.462 65 K N 0.771 121.365 120.400 0.324 0.000 2.349 65 K HA 0.808 5.129 4.320 0.001 0.000 0.243 65 K C -1.779 174.981 176.600 0.266 0.000 1.058 65 K CA -1.311 55.088 56.287 0.187 0.000 0.871 65 K CB 2.866 35.425 32.500 0.099 0.000 1.337 65 K HN 0.497 nan 8.250 nan 0.000 0.469 66 V N 1.528 121.554 119.914 0.187 0.000 2.448 66 V HA 0.390 4.511 4.120 0.001 0.000 0.295 66 V C -0.362 175.807 176.094 0.125 0.000 1.025 66 V CA -0.826 61.566 62.300 0.154 0.000 0.859 66 V CB 1.481 33.401 31.823 0.160 0.000 0.988 66 V HN 0.584 nan 8.190 nan 0.000 0.431 67 R N 3.417 123.959 120.500 0.070 0.000 2.393 67 R HA 0.780 5.120 4.340 0.001 0.000 0.310 67 R C -0.816 175.528 176.300 0.074 0.000 0.968 67 R CA -0.364 55.771 56.100 0.058 0.000 0.867 67 R CB 1.831 32.125 30.300 -0.010 0.000 1.124 67 R HN 0.693 nan 8.270 nan 0.000 0.450 68 V N 0.812 120.789 119.914 0.105 0.000 3.019 68 V HA 0.782 4.903 4.120 0.001 0.000 0.317 68 V C 0.718 176.858 176.094 0.077 0.000 1.094 68 V CA 0.128 62.486 62.300 0.096 0.000 1.000 68 V CB 1.483 33.373 31.823 0.111 0.000 1.060 68 V HN 0.956 nan 8.190 nan 0.000 0.443 69 G N 1.032 109.869 108.800 0.062 0.000 2.184 69 G HA2 -0.234 3.727 3.960 0.001 0.000 0.264 69 G HA3 -0.234 3.727 3.960 0.001 0.000 0.264 69 G C -0.005 174.925 174.900 0.050 0.000 0.975 69 G CA 0.548 45.673 45.100 0.042 0.000 0.642 69 G HN 1.166 nan 8.290 nan 0.000 0.536 70 D N -0.354 120.097 120.400 0.084 0.000 2.264 70 D HA 0.569 5.210 4.640 0.001 0.000 0.250 70 D C 1.438 177.889 176.300 0.252 0.000 1.113 70 D CA -0.488 53.580 54.000 0.113 0.000 0.871 70 D CB 0.544 41.362 40.800 0.030 0.000 1.167 70 D HN 0.331 nan 8.370 nan 0.000 0.447 71 R N 1.992 122.608 120.500 0.193 0.000 2.419 71 R HA 0.162 4.503 4.340 0.001 0.000 0.235 71 R C 0.004 176.455 176.300 0.253 0.000 0.899 71 R CA -0.264 55.948 56.100 0.187 0.000 1.048 71 R CB 0.498 30.817 30.300 0.033 0.000 1.182 71 R HN 0.228 nan 8.270 nan 0.000 0.544 72 N N 0.366 119.197 118.700 0.218 0.000 2.571 72 N HA -0.009 4.732 4.740 0.001 0.000 0.286 72 N C 0.174 175.739 175.510 0.092 0.000 1.138 72 N CA -0.103 53.049 53.050 0.171 0.000 0.859 72 N CB 1.753 40.291 38.487 0.084 0.000 1.414 72 N HN -0.016 nan 8.380 nan 0.000 0.529 73 T N -0.366 114.224 114.554 0.060 0.000 3.163 73 T HA 0.066 4.417 4.350 0.001 0.000 0.260 73 T C 0.739 175.425 174.700 -0.023 0.000 1.156 73 T CA 0.900 62.961 62.100 -0.065 0.000 1.072 73 T CB 0.007 68.770 68.868 -0.175 0.000 0.937 73 T HN 0.535 nan 8.240 nan 0.000 0.528 74 E N 0.300 120.508 120.200 0.012 0.000 2.472 74 E HA 0.133 4.484 4.350 0.001 0.000 0.196 74 E C 0.148 176.754 176.600 0.009 0.000 1.033 74 E CA 0.115 56.522 56.400 0.011 0.000 0.886 74 E CB 0.331 30.044 29.700 0.020 0.000 0.944 74 E HN 0.438 nan 8.360 nan 0.000 0.492 75 Q N 0.681 120.488 119.800 0.011 0.000 2.323 75 Q HA 0.266 4.607 4.340 0.001 0.000 0.271 75 Q C -1.083 174.920 176.000 0.005 0.000 1.048 75 Q CA -0.218 55.590 55.803 0.009 0.000 0.792 75 Q CB 2.110 30.856 28.738 0.013 0.000 1.280 75 Q HN 0.094 nan 8.270 nan 0.000 0.441 76 E N 2.089 122.289 120.200 0.000 0.000 2.180 76 E HA 0.164 4.515 4.350 0.001 0.000 0.283 76 E C -0.600 176.000 176.600 0.001 0.000 1.061 76 E CA 0.142 56.541 56.400 -0.002 0.000 0.861 76 E CB 0.853 30.549 29.700 -0.006 0.000 1.056 76 E HN 0.324 nan 8.360 nan 0.000 0.407 77 E N 1.163 121.366 120.200 0.004 0.000 2.263 77 E HA 0.367 4.717 4.350 0.001 0.000 0.264 77 E C -0.063 176.539 176.600 0.004 0.000 0.923 77 E CA -1.140 55.263 56.400 0.005 0.000 0.802 77 E CB 1.481 31.186 29.700 0.009 0.000 1.228 77 E HN 0.511 nan 8.360 nan 0.000 0.417 78 G N -0.303 108.498 108.800 0.002 0.000 2.265 78 G HA2 0.278 4.239 3.960 0.001 0.000 0.240 78 G HA3 0.278 4.239 3.960 0.001 0.000 0.240 78 G C 0.859 175.762 174.900 0.004 0.000 1.270 78 G CA 0.565 45.666 45.100 0.001 0.000 0.901 78 G HN 0.719 nan 8.290 nan 0.000 0.507 79 G N 1.603 110.406 108.800 0.006 0.000 2.213 79 G HA2 -0.222 3.738 3.960 0.001 0.000 0.226 79 G HA3 -0.222 3.738 3.960 0.001 0.000 0.226 79 G C 0.302 175.214 174.900 0.021 0.000 0.992 79 G CA 0.238 45.346 45.100 0.014 0.000 0.632 79 G HN 0.788 nan 8.290 nan 0.000 0.511 80 E N 0.817 121.026 120.200 0.016 0.000 2.392 80 E HA 0.538 4.889 4.350 0.001 0.000 0.264 80 E C 0.335 176.943 176.600 0.013 0.000 1.024 80 E CA 0.574 56.985 56.400 0.019 0.000 0.903 80 E CB 1.170 30.874 29.700 0.007 0.000 0.963 80 E HN 0.978 nan 8.360 nan 0.000 0.432 81 A N 2.350 125.187 122.820 0.028 0.000 2.574 81 A HA 0.523 4.843 4.320 0.001 0.000 0.297 81 A C -1.212 176.378 177.584 0.009 0.000 1.062 81 A CA -0.663 51.372 52.037 -0.004 0.000 0.686 81 A CB 1.547 20.556 19.000 0.014 0.000 1.285 81 A HN 0.335 nan 8.150 nan 0.000 0.403 82 V N 3.031 122.890 119.914 -0.092 0.000 2.513 82 V HA 0.528 4.649 4.120 0.001 0.000 0.299 82 V C -0.580 175.387 176.094 -0.211 0.000 1.035 82 V CA -0.472 61.792 62.300 -0.060 0.000 0.889 82 V CB 1.615 33.412 31.823 -0.043 0.000 0.988 82 V HN 0.899 nan 8.190 nan 0.000 0.440 83 H N 2.519 121.590 119.070 0.000 0.000 2.600 83 H HA 0.449 5.005 4.556 0.001 0.000 0.357 83 H C -0.660 174.667 175.328 -0.002 0.000 1.106 83 H CA -0.581 55.462 56.048 -0.007 0.000 1.193 83 H CB 2.414 32.171 29.762 -0.009 0.000 1.594 83 H HN 0.665 nan 8.280 nan 0.000 0.526 84 E N 1.381 121.626 120.200 0.075 0.000 2.349 84 E HA 0.237 4.588 4.350 0.001 0.000 0.265 84 E C -0.451 176.163 176.600 0.024 0.000 1.064 84 E CA -0.596 55.818 56.400 0.022 0.000 0.886 84 E CB 1.444 31.137 29.700 -0.012 0.000 1.036 84 E HN 0.173 nan 8.360 nan 0.000 0.413 85 V N 2.921 122.803 119.914 -0.053 0.000 2.407 85 V HA 0.026 4.147 4.120 0.001 0.000 0.278 85 V C 1.038 177.091 176.094 -0.068 0.000 1.037 85 V CA 0.062 62.324 62.300 -0.063 0.000 0.900 85 V CB 1.269 32.990 31.823 -0.169 0.000 0.983 85 V HN 0.822 nan 8.190 nan 0.000 0.459 86 E N 3.998 124.179 120.200 -0.032 0.000 2.102 86 E HA 0.069 4.420 4.350 0.001 0.000 0.190 86 E C -0.093 176.485 176.600 -0.037 0.000 0.971 86 E CA 0.702 57.081 56.400 -0.035 0.000 0.821 86 E CB 0.718 30.402 29.700 -0.028 0.000 0.777 86 E HN 0.532 nan 8.360 nan 0.000 0.460 87 V N 1.528 121.430 119.914 -0.020 0.000 2.686 87 V HA 0.312 4.433 4.120 0.001 0.000 0.306 87 V C -0.684 175.435 176.094 0.041 0.000 1.065 87 V CA -0.944 61.358 62.300 0.003 0.000 0.894 87 V CB 1.954 33.785 31.823 0.013 0.000 1.004 87 V HN -0.078 nan 8.190 nan 0.000 0.424 88 V N 5.612 125.556 119.914 0.049 0.000 2.398 88 V HA 0.526 4.646 4.120 0.001 0.000 0.286 88 V C -0.287 175.871 176.094 0.105 0.000 1.026 88 V CA -0.320 62.041 62.300 0.103 0.000 0.868 88 V CB 1.648 33.537 31.823 0.109 0.000 0.982 88 V HN 0.718 nan 8.190 nan 0.000 0.443 89 I N 5.122 125.779 120.570 0.144 0.000 2.405 89 I HA 0.426 4.596 4.170 0.001 0.000 0.280 89 I C 0.039 176.333 176.117 0.294 0.000 1.027 89 I CA -0.318 61.071 61.300 0.148 0.000 1.161 89 I CB 1.031 39.053 38.000 0.035 0.000 1.300 89 I HN 0.509 nan 8.210 nan 0.000 0.463 90 K N 4.973 125.531 120.400 0.263 0.000 2.130 90 K HA 0.262 4.582 4.320 0.001 0.000 0.268 90 K C 0.034 176.859 176.600 0.375 0.000 0.983 90 K CA -0.654 55.797 56.287 0.275 0.000 0.893 90 K CB 0.869 33.469 32.500 0.167 0.000 1.066 90 K HN 0.471 nan 8.250 nan 0.000 0.450 91 H N 3.475 122.656 119.070 0.185 0.000 3.004 91 H HA -0.056 4.500 4.556 0.001 0.000 0.316 91 H C 0.586 175.984 175.328 0.117 0.000 1.014 91 H CA 0.687 56.764 56.048 0.047 0.000 1.454 91 H CB 0.823 30.337 29.762 -0.414 0.000 1.472 91 H HN 0.745 nan 8.280 nan 0.000 0.571 92 N N 4.426 123.173 118.700 0.078 0.000 2.381 92 N HA -0.145 4.596 4.740 0.001 0.000 0.182 92 N C 1.121 176.704 175.510 0.122 0.000 1.025 92 N CA 1.032 54.149 53.050 0.111 0.000 0.888 92 N CB -0.128 38.378 38.487 0.033 0.000 0.965 92 N HN 0.524 nan 8.380 nan 0.000 0.438 93 R N -1.232 119.379 120.500 0.184 0.000 2.310 93 R HA 0.129 4.469 4.340 0.001 0.000 0.202 93 R C -0.212 176.058 176.300 -0.049 0.000 0.933 93 R CA -0.399 55.586 56.100 -0.192 0.000 1.054 93 R CB -0.277 29.418 30.300 -1.009 0.000 0.985 93 R HN 0.212 nan 8.270 nan 0.000 0.489 94 F N 1.667 121.644 119.950 0.045 0.000 2.572 94 F HA 0.018 4.546 4.527 0.001 0.000 0.370 94 F C 0.240 176.041 175.800 0.002 0.000 1.103 94 F CA 0.743 58.777 58.000 0.057 0.000 1.286 94 F CB 0.823 39.855 39.000 0.054 0.000 1.105 94 F HN -0.271 nan 8.300 nan 0.000 0.583 95 T N 5.324 119.169 114.554 -1.183 0.000 2.923 95 T HA 0.241 4.592 4.350 0.001 0.000 0.311 95 T C 0.468 174.335 174.700 -1.388 0.000 1.183 95 T CA -0.794 60.662 62.100 -1.073 0.000 1.020 95 T CB 1.601 70.207 68.868 -0.438 0.000 1.165 95 T HN 0.792 nan 8.240 nan 0.000 0.482 96 K N 1.292 121.085 120.400 -1.011 0.000 2.365 96 K HA -0.029 4.292 4.320 0.001 0.000 0.199 96 K C 1.875 178.278 176.600 -0.328 0.000 1.045 96 K CA 0.874 56.745 56.287 -0.693 0.000 0.962 96 K CB 0.136 32.384 32.500 -0.420 0.000 0.759 96 K HN 0.737 nan 8.250 nan 0.000 0.469 97 E N 0.580 120.599 120.200 -0.303 0.000 2.085 97 E HA -0.200 4.151 4.350 0.001 0.000 0.194 97 E C 1.372 177.881 176.600 -0.152 0.000 0.994 97 E CA 1.909 58.204 56.400 -0.174 0.000 0.801 97 E CB 0.161 29.779 29.700 -0.138 0.000 0.743 97 E HN 0.318 nan 8.360 nan 0.000 0.453 98 T N -4.331 110.111 114.554 -0.187 0.000 2.959 98 T HA 0.039 4.390 4.350 0.001 0.000 0.254 98 T C 0.357 175.001 174.700 -0.093 0.000 1.003 98 T CA 0.127 62.156 62.100 -0.119 0.000 0.950 98 T CB -0.131 68.705 68.868 -0.054 0.000 1.090 98 T HN 0.276 nan 8.240 nan 0.000 0.503 99 Y N 1.273 121.344 120.300 -0.381 0.000 4.538 99 Y HA -0.179 4.372 4.550 0.001 0.000 0.225 99 Y C 0.446 176.380 175.900 0.057 0.000 1.074 99 Y CA 0.503 58.484 58.100 -0.198 0.000 1.942 99 Y CB -2.082 36.106 38.460 -0.453 0.000 1.618 99 Y HN 0.415 nan 8.280 nan 0.000 0.642 100 D N -0.689 119.764 120.400 0.087 0.000 2.344 100 D HA 0.290 4.931 4.640 0.001 0.000 0.244 100 D C 0.469 176.939 176.300 0.284 0.000 1.134 100 D CA 0.158 54.233 54.000 0.125 0.000 0.930 100 D CB 0.147 41.003 40.800 0.093 0.000 1.175 100 D HN 0.036 nan 8.370 nan 0.000 0.437 101 F N -0.203 119.795 119.950 0.081 0.000 3.074 101 F HA -0.227 4.300 4.527 0.001 0.000 0.287 101 F C 0.411 176.120 175.800 -0.152 0.000 0.932 101 F CA 0.276 58.163 58.000 -0.188 0.000 0.995 101 F CB -1.421 37.337 39.000 -0.404 0.000 0.966 101 F HN 0.291 nan 8.300 nan 0.000 0.721 102 D N 2.148 122.595 120.400 0.078 0.000 2.551 102 D HA 0.470 5.111 4.640 0.001 0.000 0.223 102 D C -0.058 176.122 176.300 -0.200 0.000 1.144 102 D CA 0.370 54.377 54.000 0.013 0.000 1.025 102 D CB 0.013 40.955 40.800 0.237 0.000 1.085 102 D HN 0.450 nan 8.370 nan 0.000 0.506 103 I N 0.862 121.232 120.570 -0.334 0.000 2.775 103 I HA 0.652 4.823 4.170 0.001 0.000 0.295 103 I C -1.859 174.140 176.117 -0.197 0.000 1.287 103 I CA -0.553 60.542 61.300 -0.341 0.000 1.029 103 I CB 1.694 39.277 38.000 -0.695 0.000 1.282 103 I HN 0.232 nan 8.210 nan 0.000 0.426 104 A N 5.914 128.740 122.820 0.009 0.000 2.572 104 A HA 0.835 5.156 4.320 0.001 0.000 0.295 104 A C -1.981 175.785 177.584 0.304 0.000 1.072 104 A CA -0.522 51.649 52.037 0.223 0.000 0.691 104 A CB 2.031 21.102 19.000 0.118 0.000 1.291 104 A HN 0.423 nan 8.150 nan 0.000 0.404 105 V N 1.664 121.798 119.914 0.365 0.000 2.555 105 V HA 0.531 4.652 4.120 0.001 0.000 0.302 105 V C -0.646 175.607 176.094 0.266 0.000 1.038 105 V CA -0.401 62.074 62.300 0.292 0.000 0.887 105 V CB 1.583 33.541 31.823 0.224 0.000 0.991 105 V HN 0.726 nan 8.190 nan 0.000 0.434 106 L N 4.743 126.130 121.223 0.274 0.000 2.313 106 L HA 0.646 4.987 4.340 0.001 0.000 0.283 106 L C 0.019 176.993 176.870 0.174 0.000 1.013 106 L CA -0.532 54.440 54.840 0.219 0.000 0.816 106 L CB 1.603 43.794 42.059 0.219 0.000 1.236 106 L HN 0.554 nan 8.230 nan 0.000 0.419 107 R N 3.504 124.041 120.500 0.063 0.000 2.265 107 R HA 0.576 4.917 4.340 0.001 0.000 0.319 107 R C -0.838 175.412 176.300 -0.083 0.000 1.006 107 R CA -0.572 55.402 56.100 -0.210 0.000 0.880 107 R CB 0.892 31.059 30.300 -0.222 0.000 1.077 107 R HN 0.605 nan 8.270 nan 0.000 0.454 108 L N 4.184 125.379 121.223 -0.048 0.000 2.439 108 L HA 0.183 4.524 4.340 0.001 0.000 0.261 108 L C 1.660 178.619 176.870 0.148 0.000 1.153 108 L CA -0.138 54.734 54.840 0.054 0.000 0.808 108 L CB 0.968 43.023 42.059 -0.006 0.000 1.126 108 L HN 0.728 nan 8.230 nan 0.000 0.460 109 K N 0.217 120.690 120.400 0.121 0.000 2.097 109 K HA -0.059 4.262 4.320 0.001 0.000 0.205 109 K C 0.448 177.182 176.600 0.222 0.000 1.050 109 K CA 1.215 57.576 56.287 0.123 0.000 0.938 109 K CB 0.224 32.761 32.500 0.060 0.000 0.718 109 K HN 0.833 nan 8.250 nan 0.000 0.442 110 T N -0.594 114.085 114.554 0.208 0.000 2.906 110 T HA 0.448 4.799 4.350 0.001 0.000 0.295 110 T C -2.953 171.657 174.700 -0.151 0.000 1.061 110 T CA -2.257 59.920 62.100 0.128 0.000 1.000 110 T CB 2.169 71.086 68.868 0.083 0.000 1.103 110 T HN -0.115 nan 8.240 nan 0.000 0.486 111 P HA 0.389 nan 4.420 nan 0.000 0.279 111 P C -0.325 176.718 177.300 -0.429 0.000 1.239 111 P CA -0.584 61.953 63.100 -0.938 0.000 0.789 111 P CB 0.659 31.744 31.700 -1.025 0.000 0.933 112 I N 1.974 122.219 120.570 -0.542 0.000 2.556 112 I HA 0.036 4.207 4.170 0.001 0.000 0.284 112 I C 0.932 176.790 176.117 -0.432 0.000 1.114 112 I CA 0.557 61.632 61.300 -0.375 0.000 1.418 112 I CB 0.072 37.889 38.000 -0.304 0.000 1.394 112 I HN 0.219 nan 8.210 nan 0.000 0.552 113 T N 7.160 121.586 114.554 -0.213 0.000 2.727 113 T HA 0.325 4.675 4.350 0.001 0.000 0.298 113 T C -0.109 174.539 174.700 -0.087 0.000 0.942 113 T CA -0.362 61.606 62.100 -0.220 0.000 0.997 113 T CB -0.220 68.597 68.868 -0.085 0.000 0.917 113 T HN 0.072 nan 8.240 nan 0.000 0.487 114 F N 4.445 124.386 119.950 -0.014 0.000 2.459 114 F HA 0.527 5.054 4.527 0.001 0.000 0.346 114 F C 1.346 177.144 175.800 -0.003 0.000 1.128 114 F CA -0.873 57.125 58.000 -0.004 0.000 1.268 114 F CB 0.326 39.330 39.000 0.007 0.000 1.161 114 F HN 0.572 nan 8.300 nan 0.000 0.583 115 R N 1.129 121.752 120.500 0.206 0.000 2.944 115 R HA 0.467 4.808 4.340 0.001 0.000 0.270 115 R C -1.348 174.983 176.300 0.052 0.000 0.989 115 R CA -1.227 54.931 56.100 0.098 0.000 0.853 115 R CB 0.634 30.974 30.300 0.067 0.000 1.430 115 R HN 0.400 nan 8.270 nan 0.000 0.450 116 M N 2.671 122.284 119.600 0.022 0.000 2.338 116 M HA 0.093 4.574 4.480 0.001 0.000 0.360 116 M C -0.216 176.069 176.300 -0.025 0.000 1.547 116 M CA 1.173 56.467 55.300 -0.010 0.000 1.001 116 M CB -0.637 31.956 32.600 -0.012 0.000 2.008 116 M HN 0.742 nan 8.290 nan 0.000 0.464 117 N N 1.926 120.585 118.700 -0.069 0.000 2.948 117 N HA -0.143 4.598 4.740 0.001 0.000 0.239 117 N C -1.328 174.134 175.510 -0.080 0.000 0.954 117 N CA 1.054 54.043 53.050 -0.102 0.000 0.941 117 N CB -1.180 37.268 38.487 -0.064 0.000 1.101 117 N HN 0.480 nan 8.380 nan 0.000 0.579 118 V N -0.065 119.832 119.914 -0.028 0.000 2.501 118 V HA 0.847 4.967 4.120 0.001 0.000 0.277 118 V C -0.181 175.939 176.094 0.043 0.000 1.004 118 V CA -0.186 62.138 62.300 0.040 0.000 0.862 118 V CB 1.543 33.440 31.823 0.124 0.000 1.035 118 V HN 0.375 nan 8.190 nan 0.000 0.448 119 A N 6.449 129.205 122.820 -0.107 0.000 2.604 119 A HA 1.006 5.326 4.320 0.001 0.000 0.295 119 A C -3.280 174.153 177.584 -0.252 0.000 1.067 119 A CA -1.364 50.435 52.037 -0.396 0.000 0.683 119 A CB 2.449 21.311 19.000 -0.231 0.000 1.281 119 A HN 0.436 nan 8.150 nan 0.000 0.407 120 P HA 0.487 nan 4.420 nan 0.000 0.277 120 P C -0.159 177.160 177.300 0.031 0.000 1.240 120 P CA 0.069 63.089 63.100 -0.133 0.000 0.798 120 P CB 1.406 32.979 31.700 -0.211 0.000 0.979 121 A N 2.120 124.941 122.820 0.002 0.000 2.322 121 A HA 0.368 4.689 4.320 0.001 0.000 0.269 121 A C 0.202 177.674 177.584 -0.187 0.000 1.094 121 A CA -0.401 51.450 52.037 -0.309 0.000 0.807 121 A CB -0.119 18.530 19.000 -0.585 0.000 1.047 121 A HN 0.634 nan 8.150 nan 0.000 0.487 122 C N 1.676 120.816 119.300 -0.268 0.000 2.601 122 C HA 0.443 4.904 4.460 0.001 0.000 0.409 122 C C 1.040 176.077 174.990 0.079 0.000 1.293 122 C CA -0.352 58.579 59.018 -0.144 0.000 2.101 122 C CB -1.017 26.489 27.740 -0.391 0.000 2.639 122 C HN 0.747 nan 8.230 nan 0.000 0.592 123 L N 1.427 122.738 121.223 0.146 0.000 2.642 123 L HA 0.403 4.744 4.340 0.001 0.000 0.229 123 L C 0.530 177.574 176.870 0.288 0.000 1.179 123 L CA -0.378 54.584 54.840 0.204 0.000 0.834 123 L CB 0.325 42.469 42.059 0.142 0.000 1.515 123 L HN 0.642 nan 8.230 nan 0.000 0.512 124 E N -0.346 119.896 120.200 0.071 0.000 2.191 124 E HA 0.209 4.560 4.350 0.001 0.000 0.274 124 E C 0.190 176.854 176.600 0.107 0.000 0.948 124 E CA -0.510 55.928 56.400 0.063 0.000 0.802 124 E CB 2.231 31.926 29.700 -0.008 0.000 1.137 124 E HN 0.330 nan 8.360 nan 0.000 0.397 125 R N 2.409 122.950 120.500 0.068 0.000 2.088 125 R HA -0.207 4.133 4.340 0.001 0.000 0.232 125 R C 0.847 177.154 176.300 0.012 0.000 1.136 125 R CA 2.179 58.302 56.100 0.039 0.000 0.926 125 R CB -0.049 30.268 30.300 0.028 0.000 0.837 125 R HN 0.562 nan 8.270 nan 0.000 0.429 126 D N -0.547 119.865 120.400 0.021 0.000 2.123 126 D HA -0.206 4.435 4.640 0.001 0.000 0.196 126 D C 1.450 177.744 176.300 -0.010 0.000 0.992 126 D CA 1.221 55.218 54.000 -0.006 0.000 0.833 126 D CB -0.579 40.225 40.800 0.007 0.000 0.954 126 D HN 0.425 nan 8.370 nan 0.000 0.455 127 W N 1.863 123.066 121.300 -0.162 0.000 2.342 127 W HA -0.159 4.502 4.660 0.001 0.000 0.297 127 W C 2.328 178.672 176.519 -0.292 0.000 1.213 127 W CA 2.342 59.550 57.345 -0.229 0.000 1.251 127 W CB -0.195 29.114 29.460 -0.252 0.000 1.136 127 W HN -0.031 nan 8.180 nan 0.000 0.526 128 A N 0.034 122.760 122.820 -0.155 0.000 1.898 128 A HA -0.190 4.130 4.320 0.001 0.000 0.216 128 A C 1.928 179.255 177.584 -0.428 0.000 1.181 128 A CA 1.713 53.523 52.037 -0.378 0.000 0.620 128 A CB -0.788 18.140 19.000 -0.120 0.000 0.819 128 A HN 0.295 nan 8.150 nan 0.000 0.442 129 E N 0.656 120.683 120.200 -0.288 0.000 2.077 129 E HA -0.120 4.231 4.350 0.001 0.000 0.193 129 E C 1.768 178.163 176.600 -0.342 0.000 0.989 129 E CA 1.441 57.673 56.400 -0.280 0.000 0.800 129 E CB -0.377 29.212 29.700 -0.186 0.000 0.746 129 E HN 0.670 nan 8.360 nan 0.000 0.452 130 S N 0.427 115.904 115.700 -0.373 0.000 2.767 130 S HA 0.094 4.565 4.470 0.001 0.000 0.253 130 S C 1.045 175.348 174.600 -0.496 0.000 1.082 130 S CA -0.113 57.867 58.200 -0.366 0.000 1.148 130 S CB -0.048 62.982 63.200 -0.283 0.000 0.808 130 S HN 0.101 nan 8.310 nan 0.000 0.466 131 M N 0.203 119.449 119.600 -0.590 0.000 2.826 131 M HA -0.219 4.262 4.480 0.001 0.000 0.156 131 M C 1.279 177.055 176.300 -0.875 0.000 0.684 131 M CA 2.173 56.981 55.300 -0.820 0.000 0.593 131 M CB -3.243 28.999 32.600 -0.596 0.000 2.167 131 M HN 0.818 nan 8.290 nan 0.000 0.277 132 T N -2.934 111.268 114.554 -0.587 0.000 3.086 132 T HA 0.210 4.561 4.350 0.001 0.000 0.250 132 T C 0.854 175.362 174.700 -0.320 0.000 1.074 132 T CA -0.113 61.733 62.100 -0.424 0.000 0.988 132 T CB 0.483 69.161 68.868 -0.317 0.000 0.988 132 T HN 0.371 nan 8.240 nan 0.000 0.530 133 Q N 1.431 121.040 119.800 -0.319 0.000 2.471 133 Q HA 0.320 4.660 4.340 0.001 0.000 0.223 133 Q C 1.057 177.058 176.000 0.003 0.000 1.045 133 Q CA -0.021 55.721 55.803 -0.101 0.000 0.956 133 Q CB 1.015 29.758 28.738 0.007 0.000 1.249 133 Q HN 0.333 nan 8.270 nan 0.000 0.549 134 K N 0.014 120.459 120.400 0.076 0.000 2.103 134 K HA -0.034 4.287 4.320 0.001 0.000 0.204 134 K C 0.857 177.597 176.600 0.235 0.000 1.052 134 K CA 1.298 57.658 56.287 0.121 0.000 0.945 134 K CB 0.206 32.744 32.500 0.063 0.000 0.722 134 K HN 0.806 nan 8.250 nan 0.000 0.443 135 T N -2.699 111.983 114.554 0.212 0.000 2.864 135 T HA 0.633 4.984 4.350 0.001 0.000 0.299 135 T C -0.115 174.614 174.700 0.048 0.000 1.166 135 T CA -0.915 61.241 62.100 0.094 0.000 1.007 135 T CB 2.279 71.168 68.868 0.035 0.000 1.219 135 T HN 0.116 nan 8.240 nan 0.000 0.506 136 G N 0.037 108.722 108.800 -0.191 0.000 3.042 136 G HA2 0.692 4.652 3.960 0.001 0.000 0.278 136 G HA3 0.692 4.652 3.960 0.001 0.000 0.278 136 G C -1.479 173.227 174.900 -0.323 0.000 1.371 136 G CA -0.970 43.934 45.100 -0.326 0.000 1.009 136 G HN 0.745 nan 8.290 nan 0.000 0.523 137 I N 0.817 121.173 120.570 -0.355 0.000 2.436 137 I HA 0.424 4.595 4.170 0.001 0.000 0.289 137 I C -0.365 175.643 176.117 -0.182 0.000 1.010 137 I CA -0.871 60.330 61.300 -0.166 0.000 1.098 137 I CB 1.046 39.041 38.000 -0.009 0.000 1.266 137 I HN 0.231 nan 8.210 nan 0.000 0.434 138 V N 6.764 126.641 119.914 -0.062 0.000 2.630 138 V HA 0.817 4.938 4.120 0.001 0.000 0.305 138 V C -0.100 176.027 176.094 0.055 0.000 1.046 138 V CA -0.040 62.301 62.300 0.069 0.000 0.934 138 V CB 2.031 33.984 31.823 0.217 0.000 1.003 138 V HN 0.978 nan 8.190 nan 0.000 0.451 139 S N 3.770 119.513 115.700 0.071 0.000 2.618 139 S HA 1.040 5.511 4.470 0.001 0.000 0.277 139 S C -0.338 174.254 174.600 -0.014 0.000 1.138 139 S CA -0.182 58.014 58.200 -0.006 0.000 0.844 139 S CB 1.808 64.988 63.200 -0.034 0.000 1.127 139 S HN 1.940 nan 8.310 nan 0.000 0.474 140 G N -0.358 108.373 108.800 -0.115 0.000 2.320 140 G HA2 0.428 4.389 3.960 0.001 0.000 0.297 140 G HA3 0.428 4.389 3.960 0.001 0.000 0.297 140 G C -1.353 173.424 174.900 -0.205 0.000 1.344 140 G CA -0.876 44.170 45.100 -0.089 0.000 0.851 140 G HN 0.553 nan 8.290 nan 0.000 0.567 141 F N 1.712 121.653 119.950 -0.015 0.000 2.668 141 F HA 0.421 4.949 4.527 0.001 0.000 0.297 141 F C 1.749 177.545 175.800 -0.007 0.000 1.124 141 F CA 0.223 58.214 58.000 -0.015 0.000 1.353 141 F CB 0.699 39.688 39.000 -0.018 0.000 0.992 141 F HN 0.642 nan 8.300 nan 0.000 0.524 142 G N 0.305 109.178 108.800 0.121 0.000 2.653 142 G HA2 0.232 4.193 3.960 0.001 0.000 0.265 142 G HA3 0.232 4.193 3.960 0.001 0.000 0.265 142 G C 0.114 175.048 174.900 0.055 0.000 1.237 142 G CA -0.755 44.397 45.100 0.087 0.000 0.946 142 G HN 0.163 nan 8.290 nan 0.000 0.522 143 R N -1.222 119.306 120.500 0.047 0.000 2.697 143 R HA 0.077 4.418 4.340 0.001 0.000 0.265 143 R C 1.549 177.833 176.300 -0.027 0.000 1.009 143 R CA 0.937 57.053 56.100 0.028 0.000 1.099 143 R CB 0.281 30.607 30.300 0.043 0.000 0.965 143 R HN 0.670 nan 8.270 nan 0.000 0.428 144 T N -1.737 112.768 114.554 -0.083 0.000 3.086 144 T HA 0.129 4.479 4.350 0.001 0.000 0.250 144 T C 0.173 174.553 174.700 -0.532 0.000 1.074 144 T CA 0.111 62.054 62.100 -0.262 0.000 0.988 144 T CB 0.048 68.744 68.868 -0.286 0.000 0.988 144 T HN 0.687 nan 8.240 nan 0.000 0.530 148 K N 0.920 121.370 120.400 0.083 0.000 2.358 148 K HA 0.305 4.625 4.320 0.001 0.000 0.197 148 K C 0.720 177.361 176.600 0.069 0.000 1.025 148 K CA 0.667 56.989 56.287 0.059 0.000 1.104 148 K CB 1.004 33.525 32.500 0.036 0.000 0.855 148 K HN 0.203 nan 8.250 nan 0.000 0.531 149 G N 1.469 110.332 108.800 0.104 0.000 2.509 149 G HA2 0.196 4.157 3.960 0.001 0.000 0.269 149 G HA3 0.196 4.157 3.960 0.001 0.000 0.269 149 G C -0.374 174.576 174.900 0.083 0.000 1.416 149 G CA -0.406 44.760 45.100 0.110 0.000 1.052 149 G HN 0.186 nan 8.290 nan 0.000 0.542 150 E N -0.708 119.541 120.200 0.080 0.000 2.232 150 E HA 0.335 4.685 4.350 0.001 0.000 0.265 150 E C -0.655 175.982 176.600 0.062 0.000 1.001 150 E CA -0.715 55.724 56.400 0.065 0.000 0.870 150 E CB 1.113 30.849 29.700 0.059 0.000 1.175 150 E HN 0.402 nan 8.360 nan 0.000 0.407 151 Q N 0.829 120.669 119.800 0.066 0.000 2.392 151 Q HA 0.095 4.436 4.340 0.001 0.000 0.262 151 Q C -0.079 175.971 176.000 0.084 0.000 1.003 151 Q CA -0.155 55.695 55.803 0.078 0.000 0.888 151 Q CB 1.118 29.912 28.738 0.092 0.000 1.260 151 Q HN 0.516 nan 8.270 nan 0.000 0.435 152 S N 0.413 116.172 115.700 0.097 0.000 2.549 152 S HA 0.028 4.499 4.470 0.001 0.000 0.283 152 S C 1.106 175.818 174.600 0.186 0.000 1.320 152 S CA -0.062 58.198 58.200 0.101 0.000 1.058 152 S CB 0.493 63.726 63.200 0.055 0.000 0.882 152 S HN 0.712 nan 8.310 nan 0.000 0.498 153 T N 2.602 117.243 114.554 0.145 0.000 3.081 153 T HA 0.270 4.620 4.350 0.001 0.000 0.250 153 T C 0.444 175.299 174.700 0.259 0.000 1.100 153 T CA -0.151 62.053 62.100 0.172 0.000 1.038 153 T CB 0.022 68.944 68.868 0.090 0.000 0.962 153 T HN 0.414 nan 8.240 nan 0.000 0.516 154 R N 1.024 121.637 120.500 0.188 0.000 2.589 154 R HA 0.532 4.873 4.340 0.001 0.000 0.293 154 R C -0.769 175.418 176.300 -0.188 0.000 0.963 154 R CA -1.360 54.794 56.100 0.090 0.000 0.905 154 R CB 1.337 31.639 30.300 0.003 0.000 1.144 154 R HN 0.214 nan 8.270 nan 0.000 0.459 155 L N 2.387 123.318 121.223 -0.486 0.000 2.462 155 L HA 0.165 4.506 4.340 0.001 0.000 0.272 155 L C -0.231 176.363 176.870 -0.460 0.000 1.166 155 L CA 0.921 55.178 54.840 -0.973 0.000 0.880 155 L CB 0.107 41.668 42.059 -0.830 0.000 1.142 155 L HN 0.420 nan 8.230 nan 0.000 0.473 156 K N 6.396 126.556 120.400 -0.399 0.000 2.281 156 K HA 0.706 5.027 4.320 0.001 0.000 0.242 156 K C -0.759 175.736 176.600 -0.176 0.000 0.971 156 K CA -0.793 55.363 56.287 -0.218 0.000 0.834 156 K CB 2.112 34.518 32.500 -0.156 0.000 1.181 156 K HN 0.745 nan 8.250 nan 0.000 0.435 157 M N 0.624 120.153 119.600 -0.119 0.000 2.658 157 M HA 0.697 5.178 4.480 0.001 0.000 0.295 157 M C -1.594 174.678 176.300 -0.046 0.000 1.248 157 M CA -1.302 53.952 55.300 -0.078 0.000 0.843 157 M CB 1.908 34.459 32.600 -0.081 0.000 1.749 157 M HN 0.461 nan 8.290 nan 0.000 0.464 158 L N 0.881 122.090 121.223 -0.023 0.000 2.543 158 L HA 0.484 4.824 4.340 0.001 0.000 0.265 158 L C -1.362 175.503 176.870 -0.008 0.000 0.945 158 L CA -0.010 54.825 54.840 -0.008 0.000 0.869 158 L CB 2.432 44.495 42.059 0.007 0.000 1.294 158 L HN 0.962 nan 8.230 nan 0.000 0.405 159 E N 3.499 123.697 120.200 -0.004 0.000 2.259 159 E HA 0.553 4.903 4.350 0.001 0.000 0.281 159 E C -1.104 175.491 176.600 -0.008 0.000 1.037 159 E CA -0.575 55.819 56.400 -0.011 0.000 0.854 159 E CB 1.021 30.726 29.700 0.008 0.000 1.051 159 E HN 0.556 nan 8.360 nan 0.000 0.409 160 V N 2.558 122.449 119.914 -0.038 0.000 2.487 160 V HA 0.561 4.682 4.120 0.001 0.000 0.298 160 V C -2.611 173.450 176.094 -0.055 0.000 1.028 160 V CA -2.825 59.464 62.300 -0.018 0.000 0.860 160 V CB 1.217 33.044 31.823 0.006 0.000 0.991 160 V HN 0.588 nan 8.190 nan 0.000 0.427 161 P HA 0.282 nan 4.420 nan 0.000 0.271 161 P C -0.849 176.444 177.300 -0.012 0.000 1.216 161 P CA 0.063 63.172 63.100 0.014 0.000 0.776 161 P CB 0.140 31.869 31.700 0.048 0.000 0.881 162 Y N 0.742 121.053 120.300 0.018 0.000 2.597 162 Y HA 0.145 4.696 4.550 0.001 0.000 0.336 162 Y C 0.939 176.808 175.900 -0.052 0.000 1.216 162 Y CA 0.610 58.706 58.100 -0.008 0.000 1.463 162 Y CB 0.173 38.587 38.460 -0.077 0.000 1.303 162 Y HN 0.067 nan 8.280 nan 0.000 0.576 163 V N 3.327 123.281 119.914 0.066 0.000 2.555 163 V HA 0.105 4.226 4.120 0.001 0.000 0.302 163 V C -0.399 175.637 176.094 -0.097 0.000 1.038 163 V CA -1.333 60.886 62.300 -0.135 0.000 0.887 163 V CB 1.823 33.360 31.823 -0.478 0.000 0.991 163 V HN 0.740 nan 8.190 nan 0.000 0.434 164 D N 2.635 122.968 120.400 -0.111 0.000 2.533 164 D HA -0.023 4.618 4.640 0.001 0.000 0.236 164 D C 1.349 177.606 176.300 -0.073 0.000 1.137 164 D CA 0.393 54.349 54.000 -0.074 0.000 0.867 164 D CB 0.668 41.431 40.800 -0.061 0.000 1.170 164 D HN 0.529 nan 8.370 nan 0.000 0.474 165 R N 3.140 123.619 120.500 -0.034 0.000 2.096 165 R HA -0.164 4.177 4.340 0.001 0.000 0.235 165 R C 1.178 177.475 176.300 -0.006 0.000 1.127 165 R CA 1.305 57.399 56.100 -0.010 0.000 0.968 165 R CB -0.004 30.298 30.300 0.003 0.000 0.861 165 R HN 0.571 nan 8.270 nan 0.000 0.440 166 N N -0.122 118.572 118.700 -0.010 0.000 2.216 166 N HA -0.076 4.665 4.740 0.001 0.000 0.183 166 N C 1.712 177.231 175.510 0.014 0.000 1.017 166 N CA 1.372 54.424 53.050 0.005 0.000 0.861 166 N CB -0.129 38.359 38.487 0.001 0.000 0.986 166 N HN 0.137 nan 8.380 nan 0.000 0.428 167 S N 0.886 116.585 115.700 -0.001 0.000 2.370 167 S HA -0.151 4.319 4.470 0.001 0.000 0.226 167 S C 2.289 176.930 174.600 0.067 0.000 1.033 167 S CA 0.809 59.025 58.200 0.027 0.000 1.011 167 S CB -0.545 62.650 63.200 -0.008 0.000 0.852 167 S HN 0.495 nan 8.310 nan 0.000 0.457 168 c N 2.066 120.659 118.600 -0.011 0.000 2.446 168 c HA -0.020 4.550 4.570 0.001 0.000 0.277 168 c C 2.528 176.686 174.090 0.113 0.000 1.275 168 c CA 0.833 57.195 56.329 0.054 0.000 1.727 168 c CB -1.122 41.364 42.510 -0.041 0.000 2.010 168 c HN 0.532 nan 8.230 nan 0.000 0.486 169 K N 0.260 120.705 120.400 0.075 0.000 2.032 169 K HA -0.145 4.176 4.320 0.001 0.000 0.209 169 K C 1.915 178.563 176.600 0.080 0.000 1.048 169 K CA 1.568 57.905 56.287 0.083 0.000 0.927 169 K CB -0.377 32.158 32.500 0.059 0.000 0.712 169 K HN 0.535 nan 8.250 nan 0.000 0.441 170 L N 1.061 122.327 121.223 0.071 0.000 2.127 170 L HA -0.210 4.131 4.340 0.001 0.000 0.211 170 L C 2.578 179.492 176.870 0.073 0.000 1.089 170 L CA 1.557 56.434 54.840 0.062 0.000 0.757 170 L CB -0.610 41.483 42.059 0.058 0.000 0.899 170 L HN 0.321 nan 8.230 nan 0.000 0.434 171 S N -2.320 113.451 115.700 0.119 0.000 2.470 171 S HA -0.032 4.438 4.470 0.001 0.000 0.225 171 S C 1.130 175.784 174.600 0.089 0.000 1.006 171 S CA 0.009 58.276 58.200 0.111 0.000 0.934 171 S CB 0.003 63.321 63.200 0.196 0.000 0.778 171 S HN 0.251 nan 8.310 nan 0.000 0.517 172 S N 0.694 116.464 115.700 0.116 0.000 2.525 172 S HA 0.449 4.919 4.470 0.001 0.000 0.278 172 S C 0.888 175.522 174.600 0.056 0.000 1.234 172 S CA -0.622 57.669 58.200 0.153 0.000 1.058 172 S CB 1.124 64.474 63.200 0.249 0.000 0.983 172 S HN 0.372 nan 8.310 nan 0.000 0.495 173 S N 3.446 119.129 115.700 -0.029 0.000 2.453 173 S HA 0.170 4.640 4.470 0.001 0.000 0.231 173 S C -0.220 174.026 174.600 -0.590 0.000 1.005 173 S CA 0.711 58.676 58.200 -0.392 0.000 0.949 173 S CB -0.224 62.561 63.200 -0.692 0.000 0.774 173 S HN 0.658 nan 8.310 nan 0.000 0.510 174 F N 0.056 120.060 119.950 0.089 0.000 2.579 174 F HA 0.522 5.050 4.527 0.001 0.000 0.324 174 F C 0.095 175.961 175.800 0.110 0.000 1.058 174 F CA -1.515 56.501 58.000 0.026 0.000 0.944 174 F CB 0.626 39.525 39.000 -0.168 0.000 1.245 174 F HN -0.174 nan 8.300 nan 0.000 0.477 175 I N 3.783 124.498 120.570 0.242 0.000 2.668 175 I HA -0.001 4.170 4.170 0.001 0.000 0.285 175 I C -0.380 175.892 176.117 0.258 0.000 1.168 175 I CA 0.196 61.607 61.300 0.185 0.000 1.424 175 I CB 0.105 38.175 38.000 0.116 0.000 1.377 175 I HN 0.182 nan 8.210 nan 0.000 0.560 176 I N 6.296 127.000 120.570 0.222 0.000 2.304 176 I HA 0.182 4.353 4.170 0.001 0.000 0.291 176 I C 0.763 176.957 176.117 0.129 0.000 1.018 176 I CA -0.224 61.204 61.300 0.213 0.000 1.260 176 I CB 0.638 38.730 38.000 0.153 0.000 1.390 176 I HN 0.576 nan 8.210 nan 0.000 0.475 177 T N 2.534 117.157 114.554 0.116 0.000 2.912 177 T HA 0.276 4.626 4.350 0.001 0.000 0.280 177 T C 1.013 175.722 174.700 0.014 0.000 0.989 177 T CA -0.650 61.476 62.100 0.044 0.000 0.995 177 T CB 1.229 70.094 68.868 -0.005 0.000 1.077 177 T HN 0.656 nan 8.240 nan 0.000 0.531 178 Q N 0.601 120.383 119.800 -0.030 0.000 2.439 178 Q HA -0.074 4.267 4.340 0.001 0.000 0.211 178 Q C 0.867 176.818 176.000 -0.082 0.000 0.978 178 Q CA 1.048 56.822 55.803 -0.048 0.000 0.897 178 Q CB -0.384 28.315 28.738 -0.066 0.000 0.956 178 Q HN 0.558 nan 8.270 nan 0.000 0.483 179 N N -0.048 118.580 118.700 -0.120 0.000 2.314 179 N HA 0.213 4.954 4.740 0.001 0.000 0.200 179 N C -0.325 175.230 175.510 0.074 0.000 1.135 179 N CA 0.419 53.404 53.050 -0.107 0.000 0.835 179 N CB 0.363 38.692 38.487 -0.264 0.000 0.989 179 N HN 0.364 nan 8.380 nan 0.000 0.478 180 M N 0.006 119.655 119.600 0.083 0.000 2.644 180 M HA 0.488 4.969 4.480 0.001 0.000 0.304 180 M C -0.971 175.429 176.300 0.167 0.000 1.215 180 M CA -1.059 54.298 55.300 0.094 0.000 0.871 180 M CB 2.433 35.084 32.600 0.086 0.000 1.740 180 M HN -0.055 nan 8.290 nan 0.000 0.464 181 F N -1.171 118.797 119.950 0.031 0.000 2.664 181 F HA 0.873 5.400 4.527 0.001 0.000 0.317 181 F C -1.639 174.171 175.800 0.016 0.000 1.108 181 F CA -1.216 56.791 58.000 0.012 0.000 0.957 181 F CB 0.972 39.984 39.000 0.020 0.000 1.365 181 F HN 0.521 nan 8.300 nan 0.000 0.475 182 c N 1.965 120.674 118.600 0.182 0.000 2.493 182 c HA 1.012 5.583 4.570 0.001 0.000 0.326 182 c C 0.016 174.181 174.090 0.126 0.000 1.200 182 c CA -0.169 56.181 56.329 0.034 0.000 1.739 182 c CB 0.512 42.986 42.510 -0.059 0.000 2.300 182 c HN 1.141 nan 8.230 nan 0.000 0.500 183 A N 1.639 124.522 122.820 0.104 0.000 2.606 183 A HA 0.996 5.317 4.320 0.001 0.000 0.293 183 A C -0.151 177.535 177.584 0.170 0.000 1.082 183 A CA 0.373 52.446 52.037 0.060 0.000 0.685 183 A CB 1.109 20.024 19.000 -0.142 0.000 1.284 183 A HN 2.447 nan 8.150 nan 0.000 0.408 184 G N -0.394 108.487 108.800 0.135 0.000 2.301 184 G HA2 0.300 4.261 3.960 0.001 0.000 0.194 184 G HA3 0.300 4.261 3.960 0.001 0.000 0.194 184 G C 1.110 176.156 174.900 0.243 0.000 1.266 184 G CA 0.804 46.018 45.100 0.190 0.000 1.210 184 G HN 2.327 nan 8.290 nan 0.000 0.524 185 T N -0.504 114.031 114.554 -0.031 0.000 2.858 185 T HA -0.251 4.099 4.350 0.001 0.000 0.263 185 T C 1.189 175.885 174.700 -0.006 0.000 1.072 185 T CA 2.463 64.546 62.100 -0.028 0.000 1.141 185 T CB -0.404 68.456 68.868 -0.013 0.000 0.821 185 T HN 0.749 nan 8.240 nan 0.000 0.517 186 K N 1.431 121.838 120.400 0.012 0.000 2.448 186 K HA -0.006 4.315 4.320 0.001 0.000 0.278 186 K C 0.182 176.793 176.600 0.018 0.000 1.009 186 K CA -0.166 56.133 56.287 0.020 0.000 0.995 186 K CB 0.341 32.860 32.500 0.032 0.000 0.917 186 K HN 0.197 nan 8.250 nan 0.000 0.481 187 Q N 3.908 123.721 119.800 0.022 0.000 3.184 187 Q HA 0.083 4.424 4.340 0.001 0.000 0.288 187 Q C -0.987 175.031 176.000 0.030 0.000 1.412 187 Q CA 0.567 56.388 55.803 0.029 0.000 0.991 187 Q CB 0.046 28.810 28.738 0.043 0.000 1.688 187 Q HN 0.500 nan 8.270 nan 0.000 0.554 188 E N 0.814 121.030 120.200 0.026 0.000 2.290 188 E HA 0.467 4.818 4.350 0.001 0.000 0.274 188 E C -1.310 175.310 176.600 0.034 0.000 0.889 188 E CA -0.480 55.935 56.400 0.024 0.000 0.760 188 E CB 1.879 31.595 29.700 0.026 0.000 1.206 188 E HN 0.075 nan 8.360 nan 0.000 0.419 189 D N 0.470 120.887 120.400 0.029 0.000 2.807 189 D HA 0.393 5.034 4.640 0.001 0.000 0.279 189 D C -1.437 174.883 176.300 0.033 0.000 1.247 189 D CA -0.335 53.691 54.000 0.042 0.000 0.749 189 D CB 1.529 42.343 40.800 0.023 0.000 1.264 189 D HN 0.451 nan 8.370 nan 0.000 0.421 190 A N 0.055 122.901 122.820 0.043 0.000 2.296 190 A HA 0.693 5.013 4.320 0.001 0.000 0.264 190 A C 0.116 177.698 177.584 -0.002 0.000 1.097 190 A CA -0.035 52.015 52.037 0.022 0.000 0.811 190 A CB 0.567 19.577 19.000 0.017 0.000 1.072 190 A HN 0.683 nan 8.150 nan 0.000 0.495 191 c N -1.596 117.007 118.600 0.006 0.000 3.314 191 c HA 0.563 5.133 4.570 0.001 0.000 0.344 191 c C -0.486 173.625 174.090 0.035 0.000 1.461 191 c CA -0.507 55.831 56.329 0.014 0.000 1.249 191 c CB 1.098 43.617 42.510 0.014 0.000 1.632 191 c HN 1.106 nan 8.230 nan 0.000 0.452 192 Q N 0.808 120.635 119.800 0.047 0.000 2.308 192 Q HA 0.401 4.742 4.340 0.001 0.000 0.313 192 Q C 0.979 177.030 176.000 0.084 0.000 1.075 192 Q CA 2.477 58.322 55.803 0.071 0.000 0.995 192 Q CB 0.043 28.822 28.738 0.069 0.000 1.107 192 Q HN 1.868 nan 8.270 nan 0.000 0.380 193 G N 3.790 112.653 108.800 0.105 0.000 2.254 193 G HA2 -0.217 3.743 3.960 0.001 0.000 0.225 193 G HA3 -0.217 3.743 3.960 0.001 0.000 0.225 193 G C 0.553 175.504 174.900 0.086 0.000 1.003 193 G CA 0.209 45.371 45.100 0.104 0.000 0.622 193 G HN 0.661 nan 8.290 nan 0.000 0.507 194 D N 1.209 121.654 120.400 0.076 0.000 2.305 194 D HA 0.136 4.777 4.640 0.001 0.000 0.206 194 D C 1.897 178.230 176.300 0.056 0.000 0.974 194 D CA 1.044 55.082 54.000 0.063 0.000 0.871 194 D CB 0.061 40.889 40.800 0.047 0.000 0.947 194 D HN 0.684 nan 8.370 nan 0.000 0.516 195 S N -0.744 115.001 115.700 0.076 0.000 2.568 195 S HA 0.343 4.814 4.470 0.001 0.000 0.282 195 S C 1.466 176.062 174.600 -0.006 0.000 1.338 195 S CA 0.257 58.511 58.200 0.090 0.000 1.045 195 S CB 1.538 64.914 63.200 0.293 0.000 0.873 195 S HN 0.365 nan 8.310 nan 0.000 0.516 196 G N 1.756 110.538 108.800 -0.030 0.000 2.268 196 G HA2 -0.128 3.833 3.960 0.001 0.000 0.240 196 G HA3 -0.128 3.833 3.960 0.001 0.000 0.240 196 G C 0.561 175.470 174.900 0.015 0.000 1.010 196 G CA 0.105 45.164 45.100 -0.068 0.000 0.618 196 G HN 1.399 nan 8.290 nan 0.000 0.516 197 G N 0.623 109.455 108.800 0.054 0.000 2.588 197 G HA2 0.601 4.562 3.960 0.001 0.000 0.278 197 G HA3 0.601 4.562 3.960 0.001 0.000 0.278 197 G C -2.369 172.630 174.900 0.166 0.000 1.307 197 G CA -0.425 44.738 45.100 0.105 0.000 1.016 197 G HN 0.307 nan 8.290 nan 0.000 0.503 198 P HA 0.174 nan 4.420 nan 0.000 0.284 198 P C -0.850 176.602 177.300 0.253 0.000 1.253 198 P CA -0.111 63.121 63.100 0.219 0.000 0.800 198 P CB 1.027 32.883 31.700 0.261 0.000 0.961 199 H N 2.961 122.125 119.070 0.157 0.000 2.646 199 H HA 0.455 5.012 4.556 0.001 0.000 0.328 199 H C -1.193 174.179 175.328 0.074 0.000 0.998 199 H CA -0.721 55.385 56.048 0.097 0.000 1.225 199 H CB 1.172 30.969 29.762 0.058 0.000 1.457 199 H HN 0.193 nan 8.280 nan 0.000 0.505 200 V N 2.738 122.553 119.914 -0.166 0.000 2.864 200 V HA 0.688 4.808 4.120 0.001 0.000 0.314 200 V C -0.290 175.800 176.094 -0.007 0.000 1.073 200 V CA -0.716 61.555 62.300 -0.048 0.000 0.956 200 V CB 1.875 33.582 31.823 -0.194 0.000 1.023 200 V HN 0.733 nan 8.190 nan 0.000 0.435 201 T N 2.864 117.513 114.554 0.159 0.000 2.848 201 T HA 0.532 4.883 4.350 0.001 0.000 0.285 201 T C -0.394 174.422 174.700 0.194 0.000 0.995 201 T CA -0.465 61.745 62.100 0.183 0.000 0.970 201 T CB 1.527 70.529 68.868 0.223 0.000 0.976 201 T HN 0.920 nan 8.240 nan 0.000 0.441 202 R N 2.269 122.791 120.500 0.036 0.000 2.357 202 R HA 0.557 4.898 4.340 0.001 0.000 0.296 202 R C -1.444 174.919 176.300 0.105 0.000 1.052 202 R CA -0.461 55.499 56.100 -0.232 0.000 0.988 202 R CB 0.456 30.428 30.300 -0.547 0.000 1.025 202 R HN 0.565 nan 8.270 nan 0.000 0.469 203 F N 4.282 124.270 119.950 0.064 0.000 2.579 203 F HA 0.271 4.799 4.527 0.001 0.000 0.325 203 F C -0.666 175.212 175.800 0.131 0.000 1.162 203 F CA -0.726 57.357 58.000 0.138 0.000 0.946 203 F CB 1.098 40.259 39.000 0.269 0.000 1.211 203 F HN 0.654 nan 8.300 nan 0.000 0.447 204 K N 6.045 126.167 120.400 -0.465 0.000 3.689 204 K HA -0.250 4.071 4.320 0.001 0.000 0.276 204 K C -0.314 176.214 176.600 -0.120 0.000 0.932 204 K CA 1.148 57.241 56.287 -0.324 0.000 0.758 204 K CB -0.956 31.312 32.500 -0.385 0.000 1.500 204 K HN 0.873 nan 8.250 nan 0.000 0.448 205 D N -2.264 118.056 120.400 -0.133 0.000 3.046 205 D HA -0.140 4.501 4.640 0.001 0.000 0.210 205 D C -0.324 175.923 176.300 -0.088 0.000 1.124 205 D CA 2.061 56.005 54.000 -0.093 0.000 0.986 205 D CB -0.874 39.903 40.800 -0.038 0.000 1.118 205 D HN 0.513 nan 8.370 nan 0.000 0.416 206 T N 0.064 114.552 114.554 -0.109 0.000 2.841 206 T HA 0.516 4.867 4.350 0.001 0.000 0.283 206 T C -0.355 174.138 174.700 -0.345 0.000 1.000 206 T CA -0.466 61.532 62.100 -0.170 0.000 0.977 206 T CB 1.429 70.201 68.868 -0.160 0.000 0.979 206 T HN -0.106 nan 8.240 nan 0.000 0.446 207 Y N 1.709 121.812 120.300 -0.329 0.000 2.328 207 Y HA 0.586 5.137 4.550 0.001 0.000 0.337 207 Y C -0.379 175.148 175.900 -0.622 0.000 1.008 207 Y CA -0.843 57.039 58.100 -0.362 0.000 1.129 207 Y CB 0.838 38.996 38.460 -0.504 0.000 1.185 207 Y HN 0.537 nan 8.280 nan 0.000 0.476 208 F N 1.448 121.394 119.950 -0.007 0.000 2.495 208 F HA 0.475 5.003 4.527 0.001 0.000 0.327 208 F C -0.326 175.455 175.800 -0.031 0.000 1.103 208 F CA -1.372 56.625 58.000 -0.006 0.000 0.949 208 F CB 1.224 40.287 39.000 0.105 0.000 1.142 208 F HN 0.047 nan 8.300 nan 0.000 0.457 209 V N 2.207 122.193 119.914 0.119 0.000 2.557 209 V HA 0.047 4.168 4.120 0.001 0.000 0.301 209 V C 0.695 176.920 176.094 0.218 0.000 1.026 209 V CA 1.133 63.505 62.300 0.121 0.000 1.137 209 V CB 0.350 32.243 31.823 0.116 0.000 0.917 209 V HN 1.069 nan 8.190 nan 0.000 0.484 210 T N 0.524 115.244 114.554 0.277 0.000 2.966 210 T HA 0.435 4.785 4.350 0.001 0.000 0.254 210 T C 0.559 175.489 174.700 0.384 0.000 0.961 210 T CA 0.416 62.690 62.100 0.290 0.000 0.915 210 T CB 0.810 69.863 68.868 0.309 0.000 1.186 210 T HN 0.995 nan 8.240 nan 0.000 0.505 211 G N 0.602 109.671 108.800 0.448 0.000 2.692 211 G HA2 0.675 4.636 3.960 0.001 0.000 0.291 211 G HA3 0.675 4.636 3.960 0.001 0.000 0.291 211 G C -1.963 173.150 174.900 0.355 0.000 1.423 211 G CA -0.958 44.406 45.100 0.440 0.000 0.843 211 G HN 0.325 nan 8.290 nan 0.000 0.486 212 I N 0.848 121.587 120.570 0.282 0.000 2.436 212 I HA 0.273 4.444 4.170 0.001 0.000 0.289 212 I C 0.140 176.358 176.117 0.168 0.000 1.010 212 I CA -1.103 60.323 61.300 0.211 0.000 1.098 212 I CB 2.241 40.314 38.000 0.122 0.000 1.266 212 I HN 0.149 nan 8.210 nan 0.000 0.434 213 V N 5.173 125.177 119.914 0.150 0.000 2.509 213 V HA -0.058 4.062 4.120 0.001 0.000 0.297 213 V C 0.891 176.937 176.094 -0.079 0.000 1.014 213 V CA 0.815 63.053 62.300 -0.104 0.000 1.127 213 V CB 0.765 32.582 31.823 -0.010 0.000 0.925 213 V HN 0.985 nan 8.190 nan 0.000 0.480 214 S N 5.068 120.639 115.700 -0.214 0.000 3.142 214 S HA 0.350 4.821 4.470 0.001 0.000 0.223 214 S C -0.106 174.620 174.600 0.210 0.000 0.939 214 S CA 0.017 58.293 58.200 0.126 0.000 0.826 214 S CB 0.547 63.834 63.200 0.144 0.000 0.823 214 S HN 0.881 nan 8.310 nan 0.000 0.612 215 W N -0.063 121.104 121.300 -0.222 0.000 3.066 215 W HA 0.647 5.308 4.660 0.001 0.000 0.330 215 W C -0.768 175.593 176.519 -0.263 0.000 1.253 215 W CA -0.744 56.427 57.345 -0.289 0.000 1.187 215 W CB 0.401 29.565 29.460 -0.493 0.000 1.434 215 W HN 0.477 nan 8.180 nan 0.000 0.572 216 G N 0.384 109.215 108.800 0.051 0.000 2.698 216 G HA2 0.451 4.412 3.960 0.001 0.000 0.293 216 G HA3 0.451 4.412 3.960 0.001 0.000 0.293 216 G C -1.856 173.129 174.900 0.141 0.000 1.437 216 G CA -0.926 44.162 45.100 -0.020 0.000 0.852 216 G HN 0.405 nan 8.290 nan 0.000 0.499 217 E N 0.890 121.186 120.200 0.160 0.000 1.865 217 E HA 0.444 4.794 4.350 0.001 0.000 0.269 217 E C 0.933 177.574 176.600 0.069 0.000 1.177 217 E CA 0.640 57.135 56.400 0.158 0.000 0.932 217 E CB 0.714 30.545 29.700 0.219 0.000 1.066 217 E HN 1.272 nan 8.360 nan 0.000 0.405 221 A N 1.612 124.429 122.820 -0.005 0.000 2.826 221 A HA -0.228 4.093 4.320 0.001 0.000 0.274 221 A C 1.139 178.710 177.584 -0.023 0.000 1.443 221 A CA 1.938 53.971 52.037 -0.007 0.000 0.833 221 A CB -1.359 17.652 19.000 0.017 0.000 1.023 221 A HN 0.925 nan 8.150 nan 0.000 0.600 222 R N -0.780 119.697 120.500 -0.039 0.000 0.578 222 R HA 0.336 4.677 4.340 0.001 0.000 0.048 222 R C 1.988 178.235 176.300 -0.088 0.000 0.480 222 R CA 0.331 56.403 56.100 -0.046 0.000 2.166 222 R CB -0.664 29.614 30.300 -0.035 0.000 0.498 222 R HN 1.379 nan 8.270 nan 0.000 0.803 223 G N 1.651 110.339 108.800 -0.187 0.000 2.405 223 G HA2 -0.302 3.659 3.960 0.001 0.000 0.330 223 G HA3 -0.302 3.659 3.960 0.001 0.000 0.330 223 G C -0.125 174.589 174.900 -0.310 0.000 0.950 223 G CA 1.298 46.269 45.100 -0.214 0.000 0.735 223 G HN 0.166 nan 8.290 nan 0.000 0.516 224 K N -1.270 118.884 120.400 -0.409 0.000 2.385 224 K HA 0.655 4.976 4.320 0.001 0.000 0.248 224 K C -0.840 175.407 176.600 -0.589 0.000 0.955 224 K CA -0.811 55.254 56.287 -0.371 0.000 0.816 224 K CB 1.690 34.108 32.500 -0.137 0.000 1.250 224 K HN 0.111 nan 8.250 nan 0.000 0.434 225 Y N -1.132 119.144 120.300 -0.040 0.000 2.659 225 Y HA 0.543 5.094 4.550 0.001 0.000 0.333 225 Y C 1.038 176.858 175.900 -0.132 0.000 1.064 225 Y CA -1.001 57.066 58.100 -0.054 0.000 1.141 225 Y CB 1.283 39.720 38.460 -0.038 0.000 1.316 225 Y HN 0.676 nan 8.280 nan 0.000 0.509 226 G N 1.213 110.061 108.800 0.081 0.000 2.395 226 G HA2 0.542 4.503 3.960 0.001 0.000 0.283 226 G HA3 0.542 4.503 3.960 0.001 0.000 0.283 226 G C -1.036 173.666 174.900 -0.330 0.000 1.178 226 G CA -0.415 44.593 45.100 -0.154 0.000 0.837 226 G HN 0.323 nan 8.290 nan 0.000 0.518 227 I N 1.251 121.348 120.570 -0.788 0.000 2.404 227 I HA 0.394 4.565 4.170 0.001 0.000 0.293 227 I C -0.976 174.554 176.117 -0.979 0.000 0.992 227 I CA -1.235 59.517 61.300 -0.914 0.000 1.149 227 I CB 1.156 38.167 38.000 -1.649 0.000 1.315 227 I HN 0.390 nan 8.210 nan 0.000 0.446 228 Y N 2.463 122.318 120.300 -0.742 0.000 2.485 228 Y HA 0.375 4.926 4.550 0.001 0.000 0.345 228 Y C 0.789 176.405 175.900 -0.474 0.000 0.998 228 Y CA -0.798 56.875 58.100 -0.713 0.000 1.059 228 Y CB 1.963 39.599 38.460 -1.373 0.000 1.234 228 Y HN 0.424 nan 8.280 nan 0.000 0.461 229 T N 2.804 117.341 114.554 -0.030 0.000 2.870 229 T HA 0.064 4.415 4.350 0.001 0.000 0.300 229 T C -0.064 174.792 174.700 0.260 0.000 0.989 229 T CA -0.491 61.682 62.100 0.121 0.000 1.139 229 T CB 0.160 69.097 68.868 0.115 0.000 0.920 229 T HN 0.369 nan 8.240 nan 0.000 0.537 230 K N 3.817 124.430 120.400 0.356 0.000 2.262 230 K HA 0.200 4.521 4.320 0.001 0.000 0.288 230 K C 0.967 177.784 176.600 0.361 0.000 1.090 230 K CA -0.334 56.222 56.287 0.448 0.000 0.918 230 K CB 0.054 32.737 32.500 0.304 0.000 1.139 230 K HN 0.368 nan 8.250 nan 0.000 0.462 231 V N 3.139 123.270 119.914 0.361 0.000 2.594 231 V HA -0.252 3.868 4.120 0.001 0.000 0.253 231 V C 2.282 178.521 176.094 0.243 0.000 1.069 231 V CA 2.297 64.806 62.300 0.348 0.000 1.082 231 V CB -0.701 31.298 31.823 0.293 0.000 0.680 231 V HN 0.977 nan 8.190 nan 0.000 0.469 232 T N -0.945 113.681 114.554 0.121 0.000 2.803 232 T HA -0.195 4.155 4.350 0.001 0.000 0.269 232 T C 1.842 176.521 174.700 -0.034 0.000 1.052 232 T CA 1.445 63.566 62.100 0.035 0.000 1.136 232 T CB -0.493 68.351 68.868 -0.040 0.000 0.864 232 T HN 0.489 nan 8.240 nan 0.000 0.467 233 A N 0.314 123.039 122.820 -0.157 0.000 2.121 233 A HA 0.282 4.603 4.320 0.001 0.000 0.218 233 A C 1.357 178.561 177.584 -0.633 0.000 1.154 233 A CA 0.584 52.332 52.037 -0.481 0.000 0.679 233 A CB -0.691 17.837 19.000 -0.786 0.000 0.795 233 A HN 0.589 nan 8.150 nan 0.000 0.458 234 F N -1.469 118.560 119.950 0.131 0.000 2.735 234 F HA 0.339 4.867 4.527 0.001 0.000 0.308 234 F C 1.238 177.206 175.800 0.281 0.000 1.112 234 F CA -0.573 57.561 58.000 0.223 0.000 1.235 234 F CB -0.109 38.995 39.000 0.173 0.000 1.027 234 F HN 0.017 nan 8.300 nan 0.000 0.528 235 L N 0.037 121.431 121.223 0.285 0.000 2.083 235 L HA -0.218 4.123 4.340 0.001 0.000 0.209 235 L C 2.249 179.257 176.870 0.230 0.000 1.083 235 L CA 1.596 56.580 54.840 0.240 0.000 0.752 235 L CB -0.391 41.759 42.059 0.153 0.000 0.899 235 L HN 0.118 nan 8.230 nan 0.000 0.433 236 K N -1.237 119.296 120.400 0.221 0.000 2.097 236 K HA -0.219 4.101 4.320 0.001 0.000 0.205 236 K C 1.913 178.657 176.600 0.241 0.000 1.050 236 K CA 1.583 57.982 56.287 0.186 0.000 0.938 236 K CB -0.298 32.293 32.500 0.152 0.000 0.718 236 K HN 0.310 nan 8.250 nan 0.000 0.442 237 W N 1.995 123.405 121.300 0.184 0.000 2.358 237 W HA -0.118 4.542 4.660 0.001 0.000 0.303 237 W C 1.583 178.182 176.519 0.133 0.000 1.208 237 W CA 1.222 58.687 57.345 0.198 0.000 1.274 237 W CB -0.068 29.624 29.460 0.386 0.000 1.138 237 W HN -0.104 nan 8.180 nan 0.000 0.515 238 I N 0.367 121.200 120.570 0.438 0.000 2.179 238 I HA -0.299 3.872 4.170 0.001 0.000 0.242 238 I C 2.124 178.206 176.117 -0.058 0.000 1.088 238 I CA 2.128 63.544 61.300 0.192 0.000 1.357 238 I CB -0.719 37.456 38.000 0.292 0.000 1.051 238 I HN -0.027 nan 8.210 nan 0.000 0.409 239 D N 0.654 121.057 120.400 0.004 0.000 2.117 239 D HA -0.193 4.448 4.640 0.001 0.000 0.197 239 D C 2.396 178.618 176.300 -0.130 0.000 0.987 239 D CA 1.333 55.300 54.000 -0.055 0.000 0.829 239 D CB 0.093 40.895 40.800 0.004 0.000 0.961 239 D HN 0.076 nan 8.370 nan 0.000 0.460 240 R N -0.169 120.246 120.500 -0.141 0.000 2.073 240 R HA -0.064 4.277 4.340 0.001 0.000 0.234 240 R C 2.483 178.609 176.300 -0.289 0.000 1.134 240 R CA 1.343 57.330 56.100 -0.188 0.000 0.952 240 R CB -0.267 29.925 30.300 -0.180 0.000 0.850 240 R HN 0.141 nan 8.270 nan 0.000 0.433 241 S N 0.841 116.267 115.700 -0.456 0.000 2.383 241 S HA -0.137 4.334 4.470 0.001 0.000 0.229 241 S C 1.768 176.130 174.600 -0.396 0.000 1.030 241 S CA 1.359 59.259 58.200 -0.500 0.000 1.002 241 S CB -0.069 62.672 63.200 -0.765 0.000 0.829 241 S HN 0.297 nan 8.310 nan 0.000 0.467 242 M N 0.276 119.575 119.600 -0.502 0.000 2.659 242 M HA 0.080 4.561 4.480 0.001 0.000 0.243 242 M C 1.344 177.425 176.300 -0.365 0.000 1.111 242 M CA 0.833 55.633 55.300 -0.833 0.000 1.070 242 M CB -0.046 32.063 32.600 -0.818 0.000 1.525 242 M HN 0.099 nan 8.290 nan 0.000 0.517 243 K N -0.897 119.378 120.400 -0.208 0.000 2.373 243 K HA 0.164 4.485 4.320 0.001 0.000 0.200 243 K C 0.349 176.906 176.600 -0.070 0.000 1.054 243 K CA 0.097 56.325 56.287 -0.098 0.000 1.065 243 K CB 0.692 33.142 32.500 -0.084 0.000 0.886 243 K HN 0.144 nan 8.250 nan 0.000 0.546 244 T N 1.641 116.142 114.554 -0.089 0.000 2.766 244 T HA 0.494 4.845 4.350 0.001 0.000 0.295 244 T C 0.353 175.037 174.700 -0.027 0.000 1.024 244 T CA -0.192 61.868 62.100 -0.067 0.000 1.018 244 T CB 1.092 69.901 68.868 -0.098 0.000 1.002 244 T HN 0.414 nan 8.240 nan 0.000 0.532 245 R N 0.000 120.481 120.500 -0.032 0.000 2.786 245 R HA 0.000 4.341 4.340 0.001 0.000 0.208 245 R CA 0.000 nan 56.100 nan 0.000 0.921 245 R CB 0.000 nan 30.300 nan 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535