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 1xka_1_C DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH EKXGRQSTRL 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 0.000 176.079 176.117 -0.063 0.000 1.063 16 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 16 I CB 0.000 37.977 38.000 -0.039 0.000 1.214 17 V N 5.147 125.030 119.914 -0.051 0.000 2.383 17 V HA 0.826 4.934 4.120 -0.020 0.000 0.275 17 V C 0.972 177.032 176.094 -0.056 0.000 1.036 17 V CA 0.801 63.044 62.300 -0.095 0.000 0.889 17 V CB 0.615 32.418 31.823 -0.034 0.000 0.985 17 V HN 1.196 nan 8.190 nan 0.000 0.459 18 G N 3.919 112.671 108.800 -0.080 0.000 2.542 18 G HA2 0.325 4.273 3.960 -0.020 0.000 0.235 18 G HA3 0.325 4.273 3.960 -0.020 0.000 0.235 18 G C 0.570 175.451 174.900 -0.032 0.000 1.286 18 G CA -0.311 44.770 45.100 -0.032 0.000 0.904 18 G HN 2.313 nan 8.290 nan 0.000 0.577 19 G N -1.024 107.768 108.800 -0.013 0.000 2.601 19 G HA2 0.372 4.320 3.960 -0.020 0.000 0.261 19 G HA3 0.372 4.320 3.960 -0.020 0.000 0.261 19 G C 0.117 175.001 174.900 -0.026 0.000 1.289 19 G CA 1.769 46.860 45.100 -0.015 0.000 0.920 19 G HN 2.642 nan 8.290 nan 0.000 0.571 20 Q N -1.010 118.769 119.800 -0.035 0.000 2.626 20 Q HA 0.645 4.973 4.340 -0.020 0.000 0.300 20 Q C -0.616 175.346 176.000 -0.063 0.000 0.988 20 Q CA -0.715 55.063 55.803 -0.041 0.000 0.761 20 Q CB 1.484 30.204 28.738 -0.030 0.000 1.494 20 Q HN 0.786 nan 8.270 nan 0.000 0.439 21 E N 0.270 120.431 120.200 -0.064 0.000 2.373 21 E HA 0.205 4.543 4.350 -0.020 0.000 0.267 21 E C -0.669 175.874 176.600 -0.095 0.000 1.032 21 E CA -0.403 55.945 56.400 -0.087 0.000 0.889 21 E CB 0.802 30.463 29.700 -0.065 0.000 0.984 21 E HN 0.565 nan 8.360 nan 0.000 0.425 22 c N 4.072 122.593 118.600 -0.132 0.000 2.662 22 c HA 0.116 4.674 4.570 -0.020 0.000 0.420 22 c C 0.551 174.572 174.090 -0.114 0.000 1.314 22 c CA -0.201 56.044 56.329 -0.140 0.000 1.963 22 c CB -0.418 41.974 42.510 -0.196 0.000 2.686 22 c HN 0.638 nan 8.230 nan 0.000 0.609 23 K N 1.337 121.673 120.400 -0.106 0.000 2.118 23 K HA 0.208 4.516 4.320 -0.020 0.000 0.264 23 K C -0.065 176.471 176.600 -0.106 0.000 1.000 23 K CA -0.384 55.851 56.287 -0.086 0.000 0.929 23 K CB 0.431 32.891 32.500 -0.066 0.000 1.021 23 K HN 0.644 nan 8.250 nan 0.000 0.463 24 D N 0.986 121.336 120.400 -0.084 0.000 2.923 24 D HA -0.087 4.541 4.640 -0.020 0.000 0.220 24 D C 0.982 177.212 176.300 -0.117 0.000 1.099 24 D CA 2.283 56.231 54.000 -0.087 0.000 0.807 24 D CB 0.056 40.819 40.800 -0.060 0.000 1.155 24 D HN 0.682 nan 8.370 nan 0.000 0.524 25 G N 3.289 111.998 108.800 -0.151 0.000 2.189 25 G HA2 -0.370 3.578 3.960 -0.020 0.000 0.267 25 G HA3 -0.370 3.578 3.960 -0.020 0.000 0.267 25 G C 1.028 175.749 174.900 -0.299 0.000 0.975 25 G CA 0.593 45.573 45.100 -0.200 0.000 0.644 25 G HN 0.614 nan 8.290 nan 0.000 0.537 26 E N -0.957 119.066 120.200 -0.295 0.000 2.076 26 E HA 0.005 4.343 4.350 -0.020 0.000 0.190 26 E C 0.915 177.153 176.600 -0.604 0.000 0.979 26 E CA 1.319 57.503 56.400 -0.361 0.000 0.807 26 E CB -0.001 29.561 29.700 -0.230 0.000 0.761 26 E HN 0.564 nan 8.360 nan 0.000 0.454 27 c N 2.040 120.277 118.600 -0.605 0.000 3.094 27 c HA 0.248 4.806 4.570 -0.020 0.000 0.262 27 c C -1.444 172.123 174.090 -0.870 0.000 1.459 27 c CA -1.150 54.695 56.329 -0.807 0.000 1.570 27 c CB -0.106 42.151 42.510 -0.421 0.000 2.056 27 c HN 0.317 nan 8.230 nan 0.000 0.499 28 P HA -0.080 nan 4.420 nan 0.000 0.221 28 P C 0.896 177.948 177.300 -0.414 0.000 1.150 28 P CA 1.273 63.981 63.100 -0.652 0.000 0.800 28 P CB -0.006 31.353 31.700 -0.568 0.000 0.787 29 W N -0.111 121.129 121.300 -0.099 0.000 3.180 29 W HA 0.315 4.963 4.660 -0.021 0.000 0.254 29 W C 0.729 177.238 176.519 -0.017 0.000 1.318 29 W CA -0.617 56.687 57.345 -0.068 0.000 1.608 29 W CB -1.614 27.806 29.460 -0.068 0.000 1.124 29 W HN -0.076 nan 8.180 nan 0.000 0.694 30 Q N 2.428 122.244 119.800 0.026 0.000 2.313 30 Q HA 0.476 4.804 4.340 -0.020 0.000 0.266 30 Q C -0.381 175.683 176.000 0.107 0.000 0.989 30 Q CA 0.232 56.087 55.803 0.087 0.000 0.890 30 Q CB 1.005 29.742 28.738 -0.002 0.000 1.200 30 Q HN 0.233 nan 8.270 nan 0.000 0.396 31 A N 3.858 126.752 122.820 0.124 0.000 2.384 31 A HA 0.796 5.104 4.320 -0.020 0.000 0.312 31 A C -1.801 175.830 177.584 0.079 0.000 1.113 31 A CA -0.761 51.333 52.037 0.094 0.000 0.779 31 A CB 1.399 20.445 19.000 0.076 0.000 1.307 31 A HN 0.699 nan 8.150 nan 0.000 0.436 32 L N 1.499 122.736 121.223 0.023 0.000 2.404 32 L HA 0.506 4.834 4.340 -0.020 0.000 0.272 32 L C -1.260 175.527 176.870 -0.138 0.000 0.980 32 L CA -0.225 54.575 54.840 -0.067 0.000 0.836 32 L CB 1.455 43.426 42.059 -0.146 0.000 1.238 32 L HN 0.628 nan 8.230 nan 0.000 0.408 33 L N 6.639 127.673 121.223 -0.317 0.000 2.385 33 L HA 0.360 4.688 4.340 -0.020 0.000 0.281 33 L C -0.063 176.582 176.870 -0.375 0.000 1.106 33 L CA -0.260 54.312 54.840 -0.446 0.000 0.856 33 L CB 0.130 41.549 42.059 -1.067 0.000 1.186 33 L HN 0.600 nan 8.230 nan 0.000 0.453 34 I N 0.601 121.197 120.570 0.042 0.000 2.377 34 I HA 0.414 4.572 4.170 -0.020 0.000 0.293 34 I C 0.217 176.589 176.117 0.425 0.000 0.987 34 I CA -0.950 60.460 61.300 0.184 0.000 1.185 34 I CB 1.308 39.359 38.000 0.085 0.000 1.341 34 I HN 0.525 nan 8.210 nan 0.000 0.455 35 N N 4.998 123.986 118.700 0.479 0.000 2.290 35 N HA -0.040 4.688 4.740 -0.020 0.000 0.269 35 N C 0.945 176.554 175.510 0.164 0.000 1.295 35 N CA -0.002 53.229 53.050 0.301 0.000 0.932 35 N CB 0.141 38.674 38.487 0.076 0.000 1.128 35 N HN 0.751 nan 8.380 nan 0.000 0.532 36 E N -1.123 119.127 120.200 0.084 0.000 2.401 36 E HA -0.218 4.120 4.350 -0.020 0.000 0.199 36 E C 0.162 176.787 176.600 0.041 0.000 1.023 36 E CA 1.267 57.696 56.400 0.049 0.000 0.859 36 E CB -0.364 29.347 29.700 0.018 0.000 0.780 36 E HN 0.737 nan 8.360 nan 0.000 0.523 37 E N 0.505 120.734 120.200 0.049 0.000 2.476 37 E HA 0.082 4.420 4.350 -0.020 0.000 0.196 37 E C -0.391 176.235 176.600 0.043 0.000 1.029 37 E CA -0.182 56.240 56.400 0.038 0.000 0.896 37 E CB -0.117 29.603 29.700 0.033 0.000 1.012 37 E HN 0.347 nan 8.360 nan 0.000 0.475 38 N N 1.661 120.398 118.700 0.062 0.000 2.782 38 N HA -0.123 4.605 4.740 -0.020 0.000 0.251 38 N C -0.957 174.578 175.510 0.042 0.000 1.101 38 N CA 0.455 53.536 53.050 0.051 0.000 0.764 38 N CB -0.239 38.262 38.487 0.023 0.000 1.122 38 N HN 0.116 nan 8.380 nan 0.000 0.561 39 E N 0.395 120.640 120.200 0.076 0.000 2.179 39 E HA 0.413 4.751 4.350 -0.020 0.000 0.275 39 E C 0.754 177.424 176.600 0.117 0.000 0.945 39 E CA -0.468 55.972 56.400 0.067 0.000 0.792 39 E CB 1.212 30.957 29.700 0.074 0.000 1.125 39 E HN 0.271 nan 8.360 nan 0.000 0.397 40 G N 1.253 110.067 108.800 0.023 0.000 2.491 40 G HA2 0.265 4.213 3.960 -0.020 0.000 0.242 40 G HA3 0.265 4.213 3.960 -0.020 0.000 0.242 40 G C 0.013 174.981 174.900 0.113 0.000 1.266 40 G CA -0.261 44.827 45.100 -0.020 0.000 0.844 40 G HN 0.563 nan 8.290 nan 0.000 0.571 41 F N -1.643 118.300 119.950 -0.012 0.000 2.974 41 F HA 0.556 5.070 4.527 -0.021 0.000 0.357 41 F C -0.003 175.796 175.800 -0.002 0.000 1.114 41 F CA -1.323 56.680 58.000 0.005 0.000 1.099 41 F CB 0.000 39.001 39.000 0.002 0.000 1.205 41 F HN 0.556 nan 8.300 nan 0.000 0.535 42 c N 0.329 118.586 118.600 -0.571 0.000 3.292 42 c HA 0.774 5.332 4.570 -0.020 0.000 0.338 42 c C 0.473 174.361 174.090 -0.338 0.000 1.323 42 c CA -0.443 55.627 56.329 -0.433 0.000 1.232 42 c CB 1.195 43.324 42.510 -0.636 0.000 1.517 42 c HN 0.740 nan 8.230 nan 0.000 0.470 43 G N -0.238 108.460 108.800 -0.170 0.000 2.932 43 G HA2 0.890 4.838 3.960 -0.020 0.000 0.283 43 G HA3 0.890 4.838 3.960 -0.020 0.000 0.283 43 G C -0.482 174.375 174.900 -0.072 0.000 1.336 43 G CA 0.058 45.118 45.100 -0.066 0.000 1.056 43 G HN 1.475 nan 8.290 nan 0.000 0.522 44 G N -2.069 106.738 108.800 0.012 0.000 2.559 44 G HA2 0.549 4.497 3.960 -0.020 0.000 0.291 44 G HA3 0.549 4.497 3.960 -0.020 0.000 0.291 44 G C -1.351 173.615 174.900 0.109 0.000 1.424 44 G CA -0.382 44.742 45.100 0.039 0.000 0.786 44 G HN 0.690 nan 8.290 nan 0.000 0.485 45 T N 0.986 115.621 114.554 0.136 0.000 2.807 45 T HA 0.476 4.814 4.350 -0.020 0.000 0.279 45 T C 0.284 175.088 174.700 0.174 0.000 0.993 45 T CA -0.228 61.979 62.100 0.179 0.000 0.970 45 T CB 1.388 70.357 68.868 0.168 0.000 0.950 45 T HN 0.427 nan 8.240 nan 0.000 0.441 46 I N 3.789 124.475 120.570 0.193 0.000 2.581 46 I HA 0.056 4.214 4.170 -0.020 0.000 0.285 46 I C 1.180 177.399 176.117 0.171 0.000 1.129 46 I CA 0.107 61.514 61.300 0.178 0.000 1.397 46 I CB 0.476 38.575 38.000 0.166 0.000 1.399 46 I HN 0.595 nan 8.210 nan 0.000 0.537 47 L N 5.219 126.561 121.223 0.199 0.000 2.408 47 L HA 0.136 4.464 4.340 -0.020 0.000 0.215 47 L C 0.797 177.801 176.870 0.223 0.000 1.081 47 L CA 0.365 55.316 54.840 0.186 0.000 0.840 47 L CB -0.104 42.078 42.059 0.206 0.000 1.002 47 L HN 0.840 nan 8.230 nan 0.000 0.468 48 S N -2.234 113.656 115.700 0.316 0.000 2.669 48 S HA 0.046 4.504 4.470 -0.020 0.000 0.266 48 S C 0.327 175.187 174.600 0.432 0.000 1.149 48 S CA -0.335 58.124 58.200 0.431 0.000 0.842 48 S CB 0.884 64.307 63.200 0.372 0.000 1.160 48 S HN 0.245 nan 8.310 nan 0.000 0.487 49 E N 0.068 120.400 120.200 0.220 0.000 2.204 49 E HA -0.052 4.286 4.350 -0.020 0.000 0.195 49 E C 0.525 176.901 176.600 -0.373 0.000 0.990 49 E CA 1.371 57.567 56.400 -0.340 0.000 0.821 49 E CB -0.443 28.856 29.700 -0.668 0.000 0.750 49 E HN 0.511 nan 8.360 nan 0.000 0.477 50 F N -0.853 119.061 119.950 -0.060 0.000 2.706 50 F HA 0.317 4.832 4.527 -0.020 0.000 0.313 50 F C -0.321 175.201 175.800 -0.462 0.000 1.096 50 F CA -0.377 57.467 58.000 -0.260 0.000 1.219 50 F CB 0.728 39.524 39.000 -0.340 0.000 1.051 50 F HN -0.147 nan 8.300 nan 0.000 0.568 51 Y N 0.534 120.956 120.300 0.204 0.000 2.425 51 Y HA 0.573 5.111 4.550 -0.020 0.000 0.344 51 Y C -0.226 175.751 175.900 0.128 0.000 0.969 51 Y CA -1.508 56.683 58.100 0.152 0.000 1.052 51 Y CB 1.625 40.163 38.460 0.131 0.000 1.215 51 Y HN -0.344 nan 8.280 nan 0.000 0.451 52 I N 4.496 125.231 120.570 0.275 0.000 2.465 52 I HA 0.291 4.449 4.170 -0.020 0.000 0.291 52 I C -0.900 175.341 176.117 0.207 0.000 1.014 52 I CA -0.905 60.515 61.300 0.199 0.000 1.093 52 I CB 1.754 39.839 38.000 0.141 0.000 1.267 52 I HN 0.428 nan 8.210 nan 0.000 0.431 53 L N 5.742 127.072 121.223 0.179 0.000 2.307 53 L HA 0.718 5.046 4.340 -0.020 0.000 0.282 53 L C -0.030 176.909 176.870 0.115 0.000 1.051 53 L CA 0.771 55.716 54.840 0.174 0.000 0.804 53 L CB 1.584 43.754 42.059 0.185 0.000 1.197 53 L HN 0.802 nan 8.230 nan 0.000 0.431 54 T N 2.839 117.442 114.554 0.081 0.000 2.665 54 T HA 0.786 5.124 4.350 -0.020 0.000 0.303 54 T C -1.550 173.110 174.700 -0.067 0.000 1.334 54 T CA -0.065 62.028 62.100 -0.012 0.000 1.011 54 T CB 1.073 69.892 68.868 -0.081 0.000 1.573 54 T HN 0.884 nan 8.240 nan 0.000 0.492 55 A N 0.648 123.356 122.820 -0.187 0.000 2.301 55 A HA 0.747 5.055 4.320 -0.020 0.000 0.312 55 A C 1.419 178.755 177.584 -0.415 0.000 1.182 55 A CA 0.243 52.110 52.037 -0.283 0.000 0.826 55 A CB 0.511 19.280 19.000 -0.386 0.000 1.134 55 A HN 1.190 nan 8.150 nan 0.000 0.501 56 A N 1.506 124.044 122.820 -0.471 0.000 1.908 56 A HA -0.204 4.104 4.320 -0.020 0.000 0.218 56 A C 1.849 179.036 177.584 -0.662 0.000 1.181 56 A CA 1.950 53.610 52.037 -0.628 0.000 0.627 56 A CB -1.157 17.261 19.000 -0.970 0.000 0.818 56 A HN 1.142 nan 8.150 nan 0.000 0.445 57 H N -1.668 116.938 119.070 -0.774 0.000 2.489 57 H HA -0.133 4.411 4.556 -0.021 0.000 0.295 57 H C 1.825 177.165 175.328 0.021 0.000 1.082 57 H CA 1.489 57.348 56.048 -0.316 0.000 1.295 57 H CB -0.682 28.718 29.762 -0.603 0.000 1.380 57 H HN 0.429 nan 8.280 nan 0.000 0.548 58 c N 1.081 119.399 118.600 -0.469 0.000 2.448 58 c HA 0.057 4.615 4.570 -0.020 0.000 0.280 58 c C 2.991 177.082 174.090 0.003 0.000 1.398 58 c CA 0.029 56.251 56.329 -0.179 0.000 1.774 58 c CB -0.937 41.371 42.510 -0.337 0.000 1.888 58 c HN 0.533 nan 8.230 nan 0.000 0.519 59 L N -0.817 120.334 121.223 -0.121 0.000 2.265 59 L HA -0.134 4.194 4.340 -0.020 0.000 0.215 59 L C 0.464 177.178 176.870 -0.260 0.000 1.117 59 L CA 1.297 56.028 54.840 -0.182 0.000 0.782 59 L CB -0.482 41.356 42.059 -0.369 0.000 0.914 59 L HN 0.425 nan 8.230 nan 0.000 0.441 60 Y N 0.476 120.806 120.300 0.050 0.000 2.827 60 Y HA 0.505 5.043 4.550 -0.021 0.000 0.373 60 Y C 1.033 176.956 175.900 0.038 0.000 1.198 60 Y CA -1.071 57.072 58.100 0.070 0.000 1.589 60 Y CB -0.804 37.727 38.460 0.119 0.000 1.682 60 Y HN 0.029 nan 8.280 nan 0.000 0.506 61 A N 1.423 124.012 122.820 -0.386 0.000 2.412 61 A HA -0.237 4.071 4.320 -0.020 0.000 0.275 61 A C 1.397 178.910 177.584 -0.119 0.000 1.184 61 A CA 0.327 52.089 52.037 -0.458 0.000 1.268 61 A CB 0.436 18.919 19.000 -0.861 0.000 0.838 61 A HN 0.628 nan 8.150 nan 0.000 0.375 62 K N 1.914 122.262 120.400 -0.086 0.000 2.002 62 K HA -0.084 4.224 4.320 -0.020 0.000 0.209 62 K C 0.635 177.233 176.600 -0.004 0.000 1.048 62 K CA 1.724 57.994 56.287 -0.030 0.000 0.930 62 K CB -0.286 32.198 32.500 -0.028 0.000 0.714 62 K HN 0.798 nan 8.250 nan 0.000 0.438 63 R N -0.706 119.804 120.500 0.016 0.000 2.707 63 R HA 0.501 4.829 4.340 -0.020 0.000 0.272 63 R C -0.814 175.571 176.300 0.140 0.000 1.011 63 R CA -0.733 55.370 56.100 0.004 0.000 0.893 63 R CB 1.635 31.910 30.300 -0.042 0.000 1.233 63 R HN 0.111 nan 8.270 nan 0.000 0.464 64 F N -1.604 118.393 119.950 0.078 0.000 2.686 64 F HA 0.752 5.267 4.527 -0.019 0.000 0.311 64 F C -1.512 174.352 175.800 0.107 0.000 1.128 64 F CA -1.175 56.923 58.000 0.163 0.000 0.946 64 F CB 1.665 40.893 39.000 0.380 0.000 1.336 64 F HN 0.279 nan 8.300 nan 0.000 0.457 65 K N 0.848 121.471 120.400 0.373 0.000 2.444 65 K HA 0.778 5.086 4.320 -0.020 0.000 0.252 65 K C -1.861 174.931 176.600 0.319 0.000 0.993 65 K CA -1.312 55.110 56.287 0.224 0.000 0.847 65 K CB 2.841 35.407 32.500 0.110 0.000 1.340 65 K HN 0.490 nan 8.250 nan 0.000 0.446 66 V N 1.772 121.829 119.914 0.238 0.000 2.347 66 V HA 0.372 4.480 4.120 -0.020 0.000 0.280 66 V C -0.272 175.912 176.094 0.150 0.000 1.021 66 V CA -0.716 61.692 62.300 0.181 0.000 0.847 66 V CB 1.009 32.934 31.823 0.169 0.000 0.990 66 V HN 0.595 nan 8.190 nan 0.000 0.444 67 R N 4.367 124.920 120.500 0.087 0.000 2.338 67 R HA 0.742 5.070 4.340 -0.020 0.000 0.317 67 R C -0.804 175.536 176.300 0.067 0.000 0.968 67 R CA -0.321 55.825 56.100 0.077 0.000 0.849 67 R CB 1.793 32.098 30.300 0.008 0.000 1.128 67 R HN 0.663 nan 8.270 nan 0.000 0.448 68 V N 0.918 120.894 119.914 0.104 0.000 3.103 68 V HA 0.757 4.865 4.120 -0.020 0.000 0.318 68 V C 0.841 176.978 176.094 0.073 0.000 1.114 68 V CA 0.078 62.428 62.300 0.083 0.000 1.020 68 V CB 1.404 33.270 31.823 0.072 0.000 1.085 68 V HN 0.944 nan 8.190 nan 0.000 0.446 69 G N 0.563 109.398 108.800 0.059 0.000 2.189 69 G HA2 -0.251 3.697 3.960 -0.020 0.000 0.267 69 G HA3 -0.251 3.697 3.960 -0.020 0.000 0.267 69 G C 0.087 175.017 174.900 0.050 0.000 0.975 69 G CA 0.624 45.749 45.100 0.041 0.000 0.644 69 G HN 1.139 nan 8.290 nan 0.000 0.537 70 D N -0.325 120.118 120.400 0.072 0.000 2.389 70 D HA 0.504 5.132 4.640 -0.020 0.000 0.247 70 D C 1.503 177.940 176.300 0.227 0.000 1.128 70 D CA -0.385 53.663 54.000 0.079 0.000 0.884 70 D CB 0.569 41.339 40.800 -0.050 0.000 1.194 70 D HN 0.118 nan 8.370 nan 0.000 0.441 71 R N 2.118 122.725 120.500 0.179 0.000 2.412 71 R HA 0.126 4.454 4.340 -0.020 0.000 0.212 71 R C -0.087 176.362 176.300 0.249 0.000 0.878 71 R CA -0.053 56.161 56.100 0.189 0.000 1.022 71 R CB -0.208 30.128 30.300 0.059 0.000 1.265 71 R HN 0.376 nan 8.270 nan 0.000 0.620 72 N N 0.448 119.255 118.700 0.179 0.000 2.558 72 N HA -0.005 4.723 4.740 -0.020 0.000 0.285 72 N C 0.364 175.907 175.510 0.054 0.000 1.112 72 N CA 0.047 53.181 53.050 0.141 0.000 0.857 72 N CB 1.386 39.919 38.487 0.075 0.000 1.376 72 N HN -0.022 nan 8.380 nan 0.000 0.526 73 T N -0.139 114.421 114.554 0.011 0.000 3.025 73 T HA -0.061 4.277 4.350 -0.020 0.000 0.270 73 T C 1.109 175.790 174.700 -0.032 0.000 1.126 73 T CA 1.073 63.116 62.100 -0.094 0.000 1.105 73 T CB -0.111 68.646 68.868 -0.185 0.000 0.884 73 T HN 0.555 nan 8.240 nan 0.000 0.522 74 E N 1.131 121.335 120.200 0.008 0.000 2.058 74 E HA -0.086 4.252 4.350 -0.020 0.000 0.194 74 E C 0.974 177.576 176.600 0.003 0.000 0.997 74 E CA 1.266 57.673 56.400 0.011 0.000 0.801 74 E CB 0.071 29.785 29.700 0.023 0.000 0.746 74 E HN 0.901 nan 8.360 nan 0.000 0.450 75 Q N -0.806 118.995 119.800 0.002 0.000 2.522 75 Q HA 0.247 4.575 4.340 -0.020 0.000 0.285 75 Q C -1.421 174.578 176.000 -0.003 0.000 0.982 75 Q CA -0.757 55.045 55.803 -0.001 0.000 0.805 75 Q CB 1.155 29.895 28.738 0.003 0.000 1.457 75 Q HN -0.137 nan 8.270 nan 0.000 0.394 76 E N 0.648 120.845 120.200 -0.005 0.000 2.328 76 E HA -0.006 4.332 4.350 -0.020 0.000 0.265 76 E C -0.590 176.009 176.600 -0.002 0.000 1.057 76 E CA 0.291 56.687 56.400 -0.006 0.000 0.916 76 E CB 0.550 30.245 29.700 -0.008 0.000 0.993 76 E HN 0.639 nan 8.360 nan 0.000 0.446 77 E N 3.100 123.300 120.200 0.001 0.000 2.603 77 E HA 0.263 4.601 4.350 -0.020 0.000 0.211 77 E C 0.387 176.987 176.600 0.001 0.000 0.995 77 E CA -0.041 56.360 56.400 0.002 0.000 0.990 77 E CB 1.134 30.837 29.700 0.006 0.000 1.036 77 E HN 0.662 nan 8.360 nan 0.000 0.475 78 G N 0.033 108.832 108.800 -0.001 0.000 2.785 78 G HA2 0.009 3.957 3.960 -0.020 0.000 0.685 78 G HA3 0.009 3.957 3.960 -0.020 0.000 0.685 78 G C 0.765 175.666 174.900 0.002 0.000 1.480 78 G CA -0.407 44.693 45.100 -0.001 0.000 0.915 78 G HN 0.874 nan 8.290 nan 0.000 0.576 79 G N -0.345 108.458 108.800 0.004 0.000 2.284 79 G HA2 -0.091 3.857 3.960 -0.020 0.000 0.230 79 G HA3 -0.091 3.857 3.960 -0.020 0.000 0.230 79 G C 0.329 175.241 174.900 0.020 0.000 1.021 79 G CA 1.261 46.367 45.100 0.010 0.000 0.619 79 G HN 1.619 nan 8.290 nan 0.000 0.510 80 E N 0.711 120.920 120.200 0.016 0.000 2.373 80 E HA 0.685 5.023 4.350 -0.020 0.000 0.263 80 E C 0.320 176.936 176.600 0.027 0.000 1.073 80 E CA 0.553 56.967 56.400 0.024 0.000 0.894 80 E CB 1.356 31.060 29.700 0.008 0.000 1.008 80 E HN 1.280 nan 8.360 nan 0.000 0.420 81 A N 1.526 124.379 122.820 0.055 0.000 2.459 81 A HA 0.521 4.829 4.320 -0.020 0.000 0.296 81 A C -1.242 176.392 177.584 0.084 0.000 1.039 81 A CA -0.742 51.319 52.037 0.039 0.000 0.698 81 A CB 1.236 20.290 19.000 0.089 0.000 1.261 81 A HN 0.340 nan 8.150 nan 0.000 0.405 82 V N 3.753 123.655 119.914 -0.020 0.000 2.472 82 V HA 0.447 4.555 4.120 -0.020 0.000 0.290 82 V C -0.317 175.724 176.094 -0.087 0.000 1.037 82 V CA -0.370 61.945 62.300 0.026 0.000 0.908 82 V CB 1.376 33.200 31.823 0.001 0.000 0.985 82 V HN 0.888 nan 8.190 nan 0.000 0.454 83 H N 3.001 122.081 119.070 0.016 0.000 2.529 83 H HA 0.425 4.968 4.556 -0.020 0.000 0.348 83 H C -0.629 174.710 175.328 0.017 0.000 1.079 83 H CA -0.642 55.413 56.048 0.012 0.000 1.198 83 H CB 2.184 31.954 29.762 0.013 0.000 1.521 83 H HN 0.665 nan 8.280 nan 0.000 0.514 84 E N 1.949 122.195 120.200 0.076 0.000 2.331 84 E HA 0.198 4.536 4.350 -0.020 0.000 0.272 84 E C -0.307 176.309 176.600 0.026 0.000 1.036 84 E CA -0.625 55.788 56.400 0.021 0.000 0.864 84 E CB 1.814 31.504 29.700 -0.016 0.000 1.035 84 E HN 0.189 nan 8.360 nan 0.000 0.408 85 V N 2.995 122.883 119.914 -0.043 0.000 2.461 85 V HA -0.006 4.102 4.120 -0.020 0.000 0.275 85 V C 1.251 177.307 176.094 -0.064 0.000 1.047 85 V CA 0.136 62.409 62.300 -0.045 0.000 0.955 85 V CB 1.192 32.947 31.823 -0.112 0.000 0.988 85 V HN 0.821 nan 8.190 nan 0.000 0.471 86 E N 3.766 123.941 120.200 -0.041 0.000 2.075 86 E HA 0.046 4.383 4.350 -0.020 0.000 0.190 86 E C 0.394 176.962 176.600 -0.053 0.000 0.969 86 E CA 0.823 57.190 56.400 -0.054 0.000 0.815 86 E CB 0.958 30.617 29.700 -0.069 0.000 0.776 86 E HN 0.534 nan 8.360 nan 0.000 0.457 87 V N 0.570 120.462 119.914 -0.036 0.000 2.841 87 V HA 0.462 4.570 4.120 -0.020 0.000 0.310 87 V C -1.262 174.851 176.094 0.031 0.000 1.090 87 V CA -0.815 61.478 62.300 -0.011 0.000 0.930 87 V CB 2.106 33.925 31.823 -0.006 0.000 1.014 87 V HN -0.087 nan 8.190 nan 0.000 0.425 88 V N 7.169 127.105 119.914 0.038 0.000 2.370 88 V HA 0.537 4.645 4.120 -0.020 0.000 0.283 88 V C -0.149 175.996 176.094 0.085 0.000 1.023 88 V CA -0.234 62.115 62.300 0.082 0.000 0.857 88 V CB 1.348 33.215 31.823 0.073 0.000 0.985 88 V HN 0.758 nan 8.190 nan 0.000 0.443 89 I N 5.055 125.698 120.570 0.122 0.000 2.442 89 I HA 0.366 4.524 4.170 -0.020 0.000 0.279 89 I C 0.224 176.493 176.117 0.253 0.000 1.081 89 I CA -0.137 61.239 61.300 0.127 0.000 1.197 89 I CB 0.702 38.720 38.000 0.031 0.000 1.394 89 I HN 0.520 nan 8.210 nan 0.000 0.488 90 K N 4.111 124.634 120.400 0.204 0.000 2.144 90 K HA 0.236 4.544 4.320 -0.020 0.000 0.270 90 K C 0.093 176.868 176.600 0.291 0.000 1.005 90 K CA -0.546 55.859 56.287 0.197 0.000 0.932 90 K CB 0.743 33.297 32.500 0.090 0.000 1.021 90 K HN 0.394 nan 8.250 nan 0.000 0.462 91 H N 3.296 122.408 119.070 0.070 0.000 2.803 91 H HA -0.006 4.538 4.556 -0.020 0.000 0.330 91 H C 0.445 175.793 175.328 0.034 0.000 1.057 91 H CA 1.020 57.032 56.048 -0.060 0.000 1.458 91 H CB 0.724 30.145 29.762 -0.568 0.000 1.470 91 H HN 0.821 nan 8.280 nan 0.000 0.560 92 N N 3.387 122.173 118.700 0.143 0.000 2.094 92 N HA -0.143 4.585 4.740 -0.020 0.000 0.191 92 N C 0.795 176.371 175.510 0.110 0.000 1.023 92 N CA 0.757 53.883 53.050 0.127 0.000 0.857 92 N CB 0.230 38.741 38.487 0.039 0.000 1.013 92 N HN 0.526 nan 8.380 nan 0.000 0.426 93 R N 0.574 121.108 120.500 0.058 0.000 2.449 93 R HA 0.048 4.376 4.340 -0.020 0.000 0.262 93 R C -0.233 175.980 176.300 -0.145 0.000 1.006 93 R CA -0.238 55.655 56.100 -0.346 0.000 1.104 93 R CB -0.725 28.828 30.300 -1.245 0.000 1.206 93 R HN 0.145 nan 8.270 nan 0.000 0.538 94 F N 2.369 122.305 119.950 -0.023 0.000 2.578 94 F HA 0.018 4.532 4.527 -0.021 0.000 0.376 94 F C -0.143 175.698 175.800 0.067 0.000 1.085 94 F CA 0.239 58.282 58.000 0.071 0.000 1.260 94 F CB 0.720 39.769 39.000 0.082 0.000 1.095 94 F HN -0.182 nan 8.300 nan 0.000 0.573 95 T N 7.570 121.711 114.554 -0.688 0.000 2.786 95 T HA 0.228 4.566 4.350 -0.020 0.000 0.283 95 T C 0.936 175.074 174.700 -0.936 0.000 0.992 95 T CA -0.790 60.935 62.100 -0.624 0.000 0.954 95 T CB 1.552 70.295 68.868 -0.208 0.000 0.934 95 T HN 0.627 nan 8.240 nan 0.000 0.440 96 K N 1.293 121.226 120.400 -0.779 0.000 2.362 96 K HA -0.093 4.214 4.320 -0.020 0.000 0.200 96 K C 1.789 178.259 176.600 -0.217 0.000 1.046 96 K CA 0.855 56.861 56.287 -0.470 0.000 0.952 96 K CB 0.240 32.533 32.500 -0.345 0.000 0.753 96 K HN 0.468 nan 8.250 nan 0.000 0.466 97 E N 0.190 120.232 120.200 -0.265 0.000 2.057 97 E HA -0.081 4.257 4.350 -0.020 0.000 0.190 97 E C 1.767 178.124 176.600 -0.406 0.000 0.969 97 E CA 1.571 57.792 56.400 -0.298 0.000 0.812 97 E CB 0.084 29.649 29.700 -0.225 0.000 0.777 97 E HN 0.224 nan 8.360 nan 0.000 0.455 98 T N -2.867 111.511 114.554 -0.293 0.000 3.065 98 T HA -0.007 4.331 4.350 -0.020 0.000 0.252 98 T C 0.021 174.607 174.700 -0.191 0.000 1.099 98 T CA 0.170 62.089 62.100 -0.303 0.000 1.063 98 T CB -0.203 68.588 68.868 -0.129 0.000 0.948 98 T HN 0.180 nan 8.240 nan 0.000 0.506 99 Y N 0.936 121.050 120.300 -0.310 0.000 4.272 99 Y HA -0.127 4.410 4.550 -0.020 0.000 0.232 99 Y C 0.345 176.314 175.900 0.114 0.000 1.149 99 Y CA -0.088 57.969 58.100 -0.071 0.000 1.961 99 Y CB -2.550 35.864 38.460 -0.078 0.000 1.611 99 Y HN 0.456 nan 8.280 nan 0.000 0.682 100 D N -0.447 120.049 120.400 0.160 0.000 2.382 100 D HA 0.236 4.864 4.640 -0.020 0.000 0.240 100 D C 0.670 177.143 176.300 0.288 0.000 1.146 100 D CA 0.429 54.514 54.000 0.142 0.000 0.897 100 D CB 0.094 40.958 40.800 0.107 0.000 1.197 100 D HN 0.064 nan 8.370 nan 0.000 0.432 101 F N 0.102 120.130 119.950 0.130 0.000 3.091 101 F HA -0.237 4.278 4.527 -0.020 0.000 0.288 101 F C 0.623 176.389 175.800 -0.057 0.000 0.907 101 F CA 0.440 58.369 58.000 -0.118 0.000 1.028 101 F CB -1.489 37.282 39.000 -0.381 0.000 1.022 101 F HN 0.332 nan 8.300 nan 0.000 0.665 102 D N 2.030 122.563 120.400 0.221 0.000 2.671 102 D HA 0.347 4.975 4.640 -0.020 0.000 0.228 102 D C 0.091 176.342 176.300 -0.081 0.000 1.102 102 D CA 0.465 54.558 54.000 0.156 0.000 1.044 102 D CB -0.125 40.843 40.800 0.280 0.000 1.113 102 D HN 0.473 nan 8.370 nan 0.000 0.480 103 I N 0.374 120.788 120.570 -0.260 0.000 2.722 103 I HA 0.671 4.829 4.170 -0.020 0.000 0.295 103 I C -1.826 174.147 176.117 -0.241 0.000 1.161 103 I CA -0.665 60.452 61.300 -0.305 0.000 1.032 103 I CB 1.766 39.407 38.000 -0.599 0.000 1.244 103 I HN 0.167 nan 8.210 nan 0.000 0.421 104 A N 5.915 128.729 122.820 -0.010 0.000 2.589 104 A HA 0.750 5.058 4.320 -0.020 0.000 0.296 104 A C -2.044 175.714 177.584 0.290 0.000 1.062 104 A CA -0.461 51.695 52.037 0.197 0.000 0.686 104 A CB 1.878 20.903 19.000 0.042 0.000 1.282 104 A HN 0.424 nan 8.150 nan 0.000 0.404 105 V N 2.013 122.139 119.914 0.353 0.000 2.628 105 V HA 0.570 4.678 4.120 -0.020 0.000 0.306 105 V C -0.624 175.619 176.094 0.249 0.000 1.045 105 V CA -0.442 62.018 62.300 0.267 0.000 0.905 105 V CB 1.639 33.553 31.823 0.152 0.000 0.997 105 V HN 0.729 nan 8.190 nan 0.000 0.436 106 L N 4.657 126.043 121.223 0.272 0.000 2.325 106 L HA 0.637 4.965 4.340 -0.020 0.000 0.281 106 L C -0.130 176.842 176.870 0.170 0.000 1.004 106 L CA -0.636 54.338 54.840 0.223 0.000 0.823 106 L CB 1.738 43.929 42.059 0.219 0.000 1.236 106 L HN 0.598 nan 8.230 nan 0.000 0.415 107 R N 3.731 124.264 120.500 0.054 0.000 2.254 107 R HA 0.597 4.925 4.340 -0.020 0.000 0.318 107 R C -1.130 175.101 176.300 -0.115 0.000 1.031 107 R CA -0.270 55.680 56.100 -0.251 0.000 0.905 107 R CB 0.680 30.858 30.300 -0.204 0.000 1.050 107 R HN 0.565 nan 8.270 nan 0.000 0.456 108 L N 4.716 125.896 121.223 -0.072 0.000 2.399 108 L HA 0.305 4.633 4.340 -0.020 0.000 0.266 108 L C 1.292 178.253 176.870 0.151 0.000 1.114 108 L CA -0.534 54.358 54.840 0.088 0.000 0.804 108 L CB 1.286 43.420 42.059 0.125 0.000 1.146 108 L HN 0.757 nan 8.230 nan 0.000 0.451 109 K N 0.090 120.566 120.400 0.126 0.000 2.155 109 K HA 0.018 4.326 4.320 -0.020 0.000 0.203 109 K C 0.127 176.870 176.600 0.239 0.000 1.052 109 K CA 0.928 57.277 56.287 0.103 0.000 0.948 109 K CB 0.171 32.698 32.500 0.045 0.000 0.728 109 K HN 0.601 nan 8.250 nan 0.000 0.448 110 T N 2.036 116.756 114.554 0.276 0.000 2.876 110 T HA 0.264 4.602 4.350 -0.020 0.000 0.289 110 T C -2.808 171.947 174.700 0.092 0.000 1.014 110 T CA -1.640 60.598 62.100 0.229 0.000 0.986 110 T CB 2.256 71.164 68.868 0.066 0.000 1.021 110 T HN -0.053 nan 8.240 nan 0.000 0.458 111 P HA 0.303 nan 4.420 nan 0.000 0.276 111 P C -0.354 176.719 177.300 -0.379 0.000 1.235 111 P CA -0.373 62.144 63.100 -0.971 0.000 0.772 111 P CB 0.455 31.372 31.700 -1.304 0.000 0.871 112 I N 2.023 122.303 120.570 -0.484 0.000 2.813 112 I HA 0.022 4.180 4.170 -0.020 0.000 0.287 112 I C 1.159 177.063 176.117 -0.355 0.000 1.196 112 I CA 0.830 61.924 61.300 -0.344 0.000 1.421 112 I CB 0.006 37.810 38.000 -0.326 0.000 1.365 112 I HN 0.243 nan 8.210 nan 0.000 0.591 113 T N 6.637 121.112 114.554 -0.131 0.000 2.832 113 T HA 0.343 4.681 4.350 -0.020 0.000 0.313 113 T C -0.212 174.493 174.700 0.008 0.000 1.035 113 T CA -0.411 61.601 62.100 -0.147 0.000 0.950 113 T CB -0.315 68.523 68.868 -0.050 0.000 0.984 113 T HN 0.076 nan 8.240 nan 0.000 0.486 114 F N 5.535 125.467 119.950 -0.030 0.000 2.602 114 F HA 0.288 4.803 4.527 -0.020 0.000 0.385 114 F C 1.411 177.202 175.800 -0.015 0.000 1.063 114 F CA -0.508 57.481 58.000 -0.019 0.000 1.233 114 F CB -0.053 38.942 39.000 -0.009 0.000 1.067 114 F HN 0.549 nan 8.300 nan 0.000 0.564 115 R N 2.124 122.733 120.500 0.181 0.000 3.174 115 R HA 0.591 4.918 4.340 -0.020 0.000 0.261 115 R C -1.060 175.259 176.300 0.032 0.000 1.071 115 R CA -1.206 54.943 56.100 0.082 0.000 0.936 115 R CB 0.711 31.046 30.300 0.058 0.000 1.436 115 R HN 0.332 nan 8.270 nan 0.000 0.424 116 M N 2.559 122.162 119.600 0.006 0.000 2.260 116 M HA 0.131 4.598 4.480 -0.020 0.000 0.348 116 M C -0.326 175.947 176.300 -0.045 0.000 1.342 116 M CA 0.853 56.136 55.300 -0.028 0.000 1.040 116 M CB -0.544 32.042 32.600 -0.024 0.000 1.810 116 M HN 0.710 nan 8.290 nan 0.000 0.453 117 N N 2.139 120.780 118.700 -0.097 0.000 2.741 117 N HA -0.144 4.584 4.740 -0.020 0.000 0.251 117 N C -1.499 173.945 175.510 -0.111 0.000 1.112 117 N CA 1.038 54.007 53.050 -0.135 0.000 0.750 117 N CB -1.216 37.215 38.487 -0.093 0.000 1.119 117 N HN 0.482 nan 8.380 nan 0.000 0.561 118 V N -0.502 119.366 119.914 -0.076 0.000 2.555 118 V HA 0.814 4.922 4.120 -0.020 0.000 0.283 118 V C -0.258 175.816 176.094 -0.034 0.000 1.020 118 V CA -0.240 62.054 62.300 -0.009 0.000 0.883 118 V CB 1.601 33.476 31.823 0.087 0.000 1.030 118 V HN 0.366 nan 8.190 nan 0.000 0.448 119 A N 6.548 129.273 122.820 -0.159 0.000 2.604 119 A HA 1.030 5.338 4.320 -0.020 0.000 0.295 119 A C -3.292 174.138 177.584 -0.257 0.000 1.067 119 A CA -1.353 50.435 52.037 -0.415 0.000 0.683 119 A CB 2.523 21.376 19.000 -0.245 0.000 1.281 119 A HN 0.439 nan 8.150 nan 0.000 0.407 120 P HA 0.526 nan 4.420 nan 0.000 0.276 120 P C -0.387 176.925 177.300 0.020 0.000 1.252 120 P CA -0.088 62.935 63.100 -0.128 0.000 0.802 120 P CB 1.383 32.969 31.700 -0.189 0.000 1.035 121 A N 1.208 123.995 122.820 -0.055 0.000 2.312 121 A HA 0.443 4.751 4.320 -0.020 0.000 0.326 121 A C 0.107 177.532 177.584 -0.265 0.000 1.172 121 A CA -0.476 51.313 52.037 -0.413 0.000 0.821 121 A CB 0.026 18.649 19.000 -0.629 0.000 1.166 121 A HN 0.608 nan 8.150 nan 0.000 0.493 122 C N 1.905 120.976 119.300 -0.382 0.000 2.652 122 C HA 0.379 4.827 4.460 -0.020 0.000 0.412 122 C C 0.952 175.952 174.990 0.016 0.000 1.294 122 C CA -0.122 58.750 59.018 -0.242 0.000 2.127 122 C CB -1.042 26.342 27.740 -0.593 0.000 2.691 122 C HN 0.745 nan 8.230 nan 0.000 0.615 123 L N 1.453 122.756 121.223 0.134 0.000 2.544 123 L HA 0.458 4.786 4.340 -0.020 0.000 0.256 123 L C 0.344 177.405 176.870 0.317 0.000 1.097 123 L CA -0.413 54.552 54.840 0.208 0.000 0.812 123 L CB 0.557 42.703 42.059 0.144 0.000 1.440 123 L HN 0.641 nan 8.230 nan 0.000 0.496 124 E N 0.099 120.348 120.200 0.080 0.000 2.166 124 E HA 0.214 4.552 4.350 -0.020 0.000 0.275 124 E C 0.165 176.816 176.600 0.084 0.000 0.941 124 E CA -0.551 55.885 56.400 0.060 0.000 0.784 124 E CB 2.105 31.807 29.700 0.004 0.000 1.115 124 E HN 0.360 nan 8.360 nan 0.000 0.399 125 R N 2.661 123.197 120.500 0.060 0.000 2.136 125 R HA -0.250 4.078 4.340 -0.020 0.000 0.242 125 R C 0.823 177.123 176.300 0.001 0.000 1.131 125 R CA 2.138 58.257 56.100 0.031 0.000 0.937 125 R CB -0.082 30.234 30.300 0.028 0.000 0.863 125 R HN 0.624 nan 8.270 nan 0.000 0.435 126 D N -0.794 119.614 120.400 0.012 0.000 2.116 126 D HA -0.214 4.414 4.640 -0.020 0.000 0.193 126 D C 1.509 177.800 176.300 -0.016 0.000 0.998 126 D CA 1.306 55.301 54.000 -0.009 0.000 0.836 126 D CB -0.513 40.291 40.800 0.007 0.000 0.951 126 D HN 0.414 nan 8.370 nan 0.000 0.449 127 W N 1.660 122.852 121.300 -0.180 0.000 2.388 127 W HA -0.024 4.625 4.660 -0.020 0.000 0.294 127 W C 2.341 178.677 176.519 -0.306 0.000 1.212 127 W CA 1.939 59.132 57.345 -0.254 0.000 1.271 127 W CB -0.240 29.046 29.460 -0.291 0.000 1.126 127 W HN -0.043 nan 8.180 nan 0.000 0.535 128 A N 0.404 123.113 122.820 -0.185 0.000 1.902 128 A HA -0.226 4.082 4.320 -0.020 0.000 0.217 128 A C 1.826 179.159 177.584 -0.418 0.000 1.181 128 A CA 1.951 53.772 52.037 -0.359 0.000 0.623 128 A CB -0.814 18.109 19.000 -0.128 0.000 0.818 128 A HN 0.476 nan 8.150 nan 0.000 0.443 129 E N 0.454 120.476 120.200 -0.298 0.000 2.031 129 E HA -0.137 4.201 4.350 -0.020 0.000 0.193 129 E C 1.778 178.163 176.600 -0.358 0.000 0.994 129 E CA 1.435 57.656 56.400 -0.297 0.000 0.800 129 E CB -0.347 29.233 29.700 -0.200 0.000 0.752 129 E HN 0.688 nan 8.360 nan 0.000 0.447 130 S N 1.002 116.491 115.700 -0.351 0.000 3.009 130 S HA 0.010 4.467 4.470 -0.020 0.000 0.243 130 S C 1.143 175.451 174.600 -0.488 0.000 1.012 130 S CA 0.020 58.008 58.200 -0.352 0.000 1.113 130 S CB -0.341 62.700 63.200 -0.264 0.000 0.827 130 S HN 0.198 nan 8.310 nan 0.000 0.495 131 M N 0.010 119.213 119.600 -0.661 0.000 2.777 131 M HA -0.239 4.229 4.480 -0.020 0.000 0.140 131 M C 1.392 177.081 176.300 -1.017 0.000 0.705 131 M CA 2.135 56.842 55.300 -0.989 0.000 0.526 131 M CB -3.291 28.912 32.600 -0.661 0.000 1.950 131 M HN 0.848 nan 8.290 nan 0.000 0.280 132 T N -2.334 111.820 114.554 -0.668 0.000 3.122 132 T HA 0.194 4.532 4.350 -0.020 0.000 0.250 132 T C 0.815 175.288 174.700 -0.379 0.000 1.067 132 T CA -0.061 61.754 62.100 -0.475 0.000 0.966 132 T CB 0.425 69.080 68.868 -0.355 0.000 1.002 132 T HN 0.416 nan 8.240 nan 0.000 0.542 133 Q N 1.090 120.640 119.800 -0.418 0.000 2.396 133 Q HA 0.359 4.687 4.340 -0.020 0.000 0.221 133 Q C 0.879 176.845 176.000 -0.057 0.000 1.025 133 Q CA -0.162 55.539 55.803 -0.171 0.000 0.946 133 Q CB 1.124 29.825 28.738 -0.062 0.000 1.224 133 Q HN 0.246 nan 8.270 nan 0.000 0.539 134 K N -0.024 120.394 120.400 0.030 0.000 2.057 134 K HA -0.073 4.235 4.320 -0.020 0.000 0.206 134 K C 1.141 177.852 176.600 0.185 0.000 1.050 134 K CA 1.492 57.824 56.287 0.074 0.000 0.935 134 K CB 0.133 32.656 32.500 0.038 0.000 0.715 134 K HN 0.830 nan 8.250 nan 0.000 0.439 135 T N -3.626 111.043 114.554 0.192 0.000 2.804 135 T HA 0.724 5.062 4.350 -0.020 0.000 0.290 135 T C -0.041 174.709 174.700 0.083 0.000 1.099 135 T CA -0.704 61.470 62.100 0.124 0.000 1.011 135 T CB 2.055 70.943 68.868 0.033 0.000 1.291 135 T HN 0.123 nan 8.240 nan 0.000 0.523 136 G N -0.582 108.123 108.800 -0.159 0.000 2.766 136 G HA2 0.709 4.657 3.960 -0.020 0.000 0.288 136 G HA3 0.709 4.657 3.960 -0.020 0.000 0.288 136 G C -1.826 172.873 174.900 -0.334 0.000 1.408 136 G CA -1.005 43.895 45.100 -0.334 0.000 0.852 136 G HN 0.833 nan 8.290 nan 0.000 0.487 137 I N -0.123 120.206 120.570 -0.402 0.000 2.498 137 I HA 0.549 4.707 4.170 -0.020 0.000 0.290 137 I C -0.515 175.491 176.117 -0.186 0.000 1.032 137 I CA -1.003 60.197 61.300 -0.168 0.000 1.073 137 I CB 2.230 40.265 38.000 0.059 0.000 1.251 137 I HN 0.327 nan 8.210 nan 0.000 0.426 138 V N 5.695 125.581 119.914 -0.047 0.000 2.680 138 V HA 0.867 4.975 4.120 -0.020 0.000 0.309 138 V C -0.562 175.569 176.094 0.062 0.000 1.052 138 V CA -0.013 62.332 62.300 0.076 0.000 0.908 138 V CB 2.189 34.143 31.823 0.218 0.000 1.001 138 V HN 0.902 nan 8.190 nan 0.000 0.431 139 S N 3.683 119.424 115.700 0.069 0.000 2.651 139 S HA 1.053 5.511 4.470 -0.020 0.000 0.279 139 S C -0.319 174.262 174.600 -0.032 0.000 1.148 139 S CA -0.193 57.998 58.200 -0.015 0.000 0.837 139 S CB 1.799 64.972 63.200 -0.045 0.000 1.138 139 S HN 2.087 nan 8.310 nan 0.000 0.478 140 G N -0.468 108.237 108.800 -0.158 0.000 2.337 140 G HA2 0.410 4.358 3.960 -0.020 0.000 0.298 140 G HA3 0.410 4.358 3.960 -0.020 0.000 0.298 140 G C -1.308 173.423 174.900 -0.282 0.000 1.335 140 G CA -0.814 44.203 45.100 -0.139 0.000 0.875 140 G HN 0.596 nan 8.290 nan 0.000 0.579 141 F N 1.590 121.535 119.950 -0.008 0.000 2.647 141 F HA 0.428 4.942 4.527 -0.021 0.000 0.300 141 F C 1.849 177.651 175.800 0.003 0.000 1.106 141 F CA 0.101 58.097 58.000 -0.007 0.000 1.313 141 F CB 0.677 39.671 39.000 -0.010 0.000 1.007 141 F HN 0.696 nan 8.300 nan 0.000 0.536 142 G N 0.538 109.422 108.800 0.140 0.000 2.527 142 G HA2 0.089 4.037 3.960 -0.020 0.000 0.279 142 G HA3 0.089 4.037 3.960 -0.020 0.000 0.279 142 G C 0.181 175.125 174.900 0.074 0.000 1.374 142 G CA -0.732 44.430 45.100 0.103 0.000 1.053 142 G HN 0.157 nan 8.290 nan 0.000 0.539 143 R N -0.448 120.092 120.500 0.066 0.000 2.484 143 R HA 0.082 4.410 4.340 -0.020 0.000 0.293 143 R C 1.719 178.020 176.300 0.001 0.000 1.023 143 R CA 0.700 56.832 56.100 0.052 0.000 1.037 143 R CB 0.379 30.722 30.300 0.070 0.000 0.951 143 R HN 0.682 nan 8.270 nan 0.000 0.418 144 T N -0.871 113.658 114.554 -0.041 0.000 3.085 144 T HA -0.008 4.330 4.350 -0.020 0.000 0.263 144 T C 0.532 174.959 174.700 -0.455 0.000 1.127 144 T CA 0.697 62.672 62.100 -0.209 0.000 1.103 144 T CB 0.047 68.792 68.868 -0.207 0.000 0.921 144 T HN 0.505 nan 8.240 nan 0.000 0.510 145 H N -0.325 118.766 119.070 0.034 0.000 3.046 145 H HA 0.303 4.863 4.556 0.007 0.000 0.363 145 H C 0.637 175.986 175.328 0.033 0.000 1.203 145 H CA -0.672 55.394 56.048 0.030 0.000 1.169 145 H CB 1.922 31.700 29.762 0.026 0.000 1.851 145 H HN 0.177 nan 8.280 nan 0.000 0.546 146 E N 1.075 121.373 120.200 0.164 0.000 2.253 146 E HA -0.189 4.149 4.350 -0.020 0.000 0.202 146 E C -0.140 176.515 176.600 0.092 0.000 1.014 146 E CA 1.591 58.053 56.400 0.102 0.000 0.823 146 E CB 0.327 30.073 29.700 0.078 0.000 0.736 146 E HN 0.227 nan 8.360 nan 0.000 0.478 150 R N -0.002 120.558 120.500 0.101 0.000 2.583 150 R HA 0.413 4.741 4.340 -0.020 0.000 0.268 150 R C 0.113 176.459 176.300 0.078 0.000 1.101 150 R CA -0.536 55.613 56.100 0.081 0.000 1.180 150 R CB 0.537 30.881 30.300 0.073 0.000 1.128 150 R HN 0.551 nan 8.270 nan 0.000 0.568 151 Q N 0.301 120.148 119.800 0.080 0.000 2.382 151 Q HA 0.109 4.437 4.340 -0.020 0.000 0.229 151 Q C -0.221 175.834 176.000 0.091 0.000 1.006 151 Q CA -0.078 55.779 55.803 0.090 0.000 0.916 151 Q CB 1.289 30.091 28.738 0.106 0.000 1.235 151 Q HN 0.390 nan 8.270 nan 0.000 0.512 152 S N -0.064 115.700 115.700 0.107 0.000 2.489 152 S HA 0.086 4.544 4.470 -0.020 0.000 0.277 152 S C 0.989 175.709 174.600 0.199 0.000 1.230 152 S CA -0.457 57.805 58.200 0.103 0.000 1.053 152 S CB 0.594 63.818 63.200 0.041 0.000 0.955 152 S HN 0.688 nan 8.310 nan 0.000 0.488 153 T N 2.744 117.389 114.554 0.153 0.000 3.085 153 T HA 0.173 4.511 4.350 -0.020 0.000 0.263 153 T C 0.554 175.416 174.700 0.270 0.000 1.127 153 T CA 0.221 62.426 62.100 0.174 0.000 1.103 153 T CB -0.068 68.856 68.868 0.093 0.000 0.921 153 T HN 0.466 nan 8.240 nan 0.000 0.510 154 R N 0.908 121.529 120.500 0.201 0.000 2.589 154 R HA 0.531 4.859 4.340 -0.020 0.000 0.293 154 R C -0.828 175.398 176.300 -0.123 0.000 0.963 154 R CA -1.336 54.833 56.100 0.116 0.000 0.905 154 R CB 1.223 31.537 30.300 0.022 0.000 1.144 154 R HN 0.164 nan 8.270 nan 0.000 0.459 155 L N 2.415 123.406 121.223 -0.386 0.000 2.418 155 L HA 0.184 4.512 4.340 -0.020 0.000 0.274 155 L C -0.177 176.425 176.870 -0.446 0.000 1.135 155 L CA 0.792 55.070 54.840 -0.937 0.000 0.870 155 L CB -0.036 41.553 42.059 -0.783 0.000 1.154 155 L HN 0.439 nan 8.230 nan 0.000 0.462 156 K N 5.501 125.663 120.400 -0.396 0.000 2.221 156 K HA 0.741 5.048 4.320 -0.020 0.000 0.243 156 K C -0.679 175.819 176.600 -0.171 0.000 0.968 156 K CA -0.827 55.332 56.287 -0.213 0.000 0.846 156 K CB 2.017 34.429 32.500 -0.147 0.000 1.141 156 K HN 0.749 nan 8.250 nan 0.000 0.434 157 M N 0.533 120.068 119.600 -0.108 0.000 2.619 157 M HA 0.622 5.090 4.480 -0.020 0.000 0.297 157 M C -1.578 174.703 176.300 -0.032 0.000 1.229 157 M CA -0.920 54.342 55.300 -0.064 0.000 0.860 157 M CB 2.005 34.568 32.600 -0.060 0.000 1.741 157 M HN 0.454 nan 8.290 nan 0.000 0.462 158 L N 1.379 122.597 121.223 -0.007 0.000 2.543 158 L HA 0.496 4.824 4.340 -0.020 0.000 0.265 158 L C -1.428 175.445 176.870 0.004 0.000 0.945 158 L CA -0.308 54.534 54.840 0.004 0.000 0.869 158 L CB 2.420 44.489 42.059 0.018 0.000 1.294 158 L HN 1.050 nan 8.230 nan 0.000 0.405 159 E N 3.636 123.839 120.200 0.006 0.000 2.259 159 E HA 0.459 4.797 4.350 -0.020 0.000 0.281 159 E C -1.175 175.422 176.600 -0.005 0.000 1.037 159 E CA -0.578 55.819 56.400 -0.005 0.000 0.854 159 E CB 1.339 31.046 29.700 0.012 0.000 1.051 159 E HN 0.397 nan 8.360 nan 0.000 0.409 160 V N 2.771 122.662 119.914 -0.037 0.000 2.483 160 V HA 0.574 4.682 4.120 -0.020 0.000 0.297 160 V C -2.534 173.531 176.094 -0.048 0.000 1.027 160 V CA -2.617 59.674 62.300 -0.016 0.000 0.855 160 V CB 1.151 32.978 31.823 0.007 0.000 0.995 160 V HN 0.611 nan 8.190 nan 0.000 0.424 161 P HA 0.211 nan 4.420 nan 0.000 0.272 161 P C -0.938 176.358 177.300 -0.007 0.000 1.223 161 P CA 0.127 63.240 63.100 0.021 0.000 0.784 161 P CB 0.409 32.137 31.700 0.047 0.000 0.923 162 Y N 0.349 120.640 120.300 -0.015 0.000 2.346 162 Y HA 0.197 4.736 4.550 -0.019 0.000 0.330 162 Y C 0.800 176.645 175.900 -0.093 0.000 1.178 162 Y CA 0.365 58.441 58.100 -0.040 0.000 1.331 162 Y CB 0.694 39.096 38.460 -0.097 0.000 1.253 162 Y HN 0.039 nan 8.280 nan 0.000 0.529 163 V N 3.633 123.566 119.914 0.033 0.000 2.495 163 V HA 0.135 4.243 4.120 -0.020 0.000 0.298 163 V C -0.433 175.610 176.094 -0.086 0.000 1.031 163 V CA -1.263 60.943 62.300 -0.157 0.000 0.871 163 V CB 1.635 33.137 31.823 -0.535 0.000 0.988 163 V HN 0.798 nan 8.190 nan 0.000 0.432 164 D N 3.573 123.918 120.400 -0.091 0.000 2.478 164 D HA -0.038 4.590 4.640 -0.020 0.000 0.234 164 D C 1.249 177.521 176.300 -0.048 0.000 1.154 164 D CA 0.245 54.209 54.000 -0.060 0.000 0.874 164 D CB 0.797 41.566 40.800 -0.052 0.000 1.198 164 D HN 0.518 nan 8.370 nan 0.000 0.455 165 R N 2.601 123.086 120.500 -0.024 0.000 2.097 165 R HA -0.237 4.091 4.340 -0.020 0.000 0.236 165 R C 1.653 177.957 176.300 0.006 0.000 1.135 165 R CA 2.425 58.525 56.100 -0.001 0.000 0.934 165 R CB -0.308 29.990 30.300 -0.003 0.000 0.846 165 R HN 0.712 nan 8.270 nan 0.000 0.431 166 N N -0.507 118.194 118.700 0.001 0.000 2.166 166 N HA -0.159 4.569 4.740 -0.020 0.000 0.186 166 N C 1.770 177.295 175.510 0.024 0.000 1.019 166 N CA 1.316 54.374 53.050 0.013 0.000 0.856 166 N CB -0.207 38.283 38.487 0.006 0.000 0.993 166 N HN 0.103 nan 8.380 nan 0.000 0.426 167 S N 0.129 115.836 115.700 0.011 0.000 2.368 167 S HA -0.184 4.274 4.470 -0.020 0.000 0.225 167 S C 2.248 176.890 174.600 0.069 0.000 1.030 167 S CA 0.953 59.172 58.200 0.032 0.000 0.999 167 S CB -0.625 62.566 63.200 -0.015 0.000 0.844 167 S HN 0.592 nan 8.310 nan 0.000 0.459 168 c N 1.798 120.405 118.600 0.011 0.000 2.436 168 c HA -0.004 4.554 4.570 -0.020 0.000 0.277 168 c C 2.598 176.753 174.090 0.109 0.000 1.241 168 c CA 1.255 57.616 56.329 0.053 0.000 1.721 168 c CB -1.323 41.188 42.510 0.001 0.000 2.043 168 c HN 0.612 nan 8.230 nan 0.000 0.472 169 K N 0.265 120.712 120.400 0.077 0.000 2.020 169 K HA -0.172 4.136 4.320 -0.020 0.000 0.212 169 K C 2.063 178.711 176.600 0.079 0.000 1.050 169 K CA 1.375 57.711 56.287 0.082 0.000 0.929 169 K CB -0.697 31.838 32.500 0.059 0.000 0.714 169 K HN 0.404 nan 8.250 nan 0.000 0.443 170 L N 1.772 123.036 121.223 0.069 0.000 2.021 170 L HA -0.219 4.109 4.340 -0.020 0.000 0.215 170 L C 2.646 179.554 176.870 0.064 0.000 1.074 170 L CA 2.353 57.228 54.840 0.058 0.000 0.760 170 L CB -1.283 40.810 42.059 0.057 0.000 0.889 170 L HN 0.326 nan 8.230 nan 0.000 0.433 171 S N -2.324 113.444 115.700 0.113 0.000 2.515 171 S HA -0.037 4.421 4.470 -0.020 0.000 0.231 171 S C 1.190 175.831 174.600 0.068 0.000 0.987 171 S CA 0.222 58.481 58.200 0.099 0.000 0.936 171 S CB -0.169 63.158 63.200 0.211 0.000 0.766 171 S HN 0.331 nan 8.310 nan 0.000 0.528 172 S N 1.262 117.018 115.700 0.093 0.000 2.525 172 S HA 0.463 4.921 4.470 -0.020 0.000 0.278 172 S C 0.975 175.578 174.600 0.005 0.000 1.234 172 S CA -0.178 58.083 58.200 0.101 0.000 1.058 172 S CB 1.371 64.693 63.200 0.203 0.000 0.983 172 S HN 0.533 nan 8.310 nan 0.000 0.495 173 S N 4.129 119.747 115.700 -0.138 0.000 2.528 173 S HA 0.286 4.744 4.470 -0.020 0.000 0.219 173 S C -0.038 174.272 174.600 -0.483 0.000 0.985 173 S CA -0.069 57.907 58.200 -0.372 0.000 0.914 173 S CB -0.211 62.628 63.200 -0.602 0.000 0.776 173 S HN 0.503 nan 8.310 nan 0.000 0.526 174 F N 0.945 120.945 119.950 0.083 0.000 2.556 174 F HA 0.535 5.050 4.527 -0.022 0.000 0.327 174 F C 0.166 176.026 175.800 0.099 0.000 1.059 174 F CA -2.231 55.782 58.000 0.021 0.000 0.953 174 F CB 0.982 39.904 39.000 -0.130 0.000 1.227 174 F HN -0.021 nan 8.300 nan 0.000 0.478 175 I N 3.797 124.517 120.570 0.251 0.000 2.683 175 I HA 0.096 4.254 4.170 -0.020 0.000 0.286 175 I C -0.811 175.460 176.117 0.256 0.000 1.175 175 I CA 0.041 61.450 61.300 0.182 0.000 1.429 175 I CB 0.135 38.193 38.000 0.097 0.000 1.371 175 I HN 0.226 nan 8.210 nan 0.000 0.569 176 I N 7.726 128.422 120.570 0.211 0.000 2.337 176 I HA 0.150 4.308 4.170 -0.020 0.000 0.285 176 I C 0.703 176.893 176.117 0.122 0.000 1.041 176 I CA -0.296 61.128 61.300 0.207 0.000 1.199 176 I CB 0.662 38.756 38.000 0.156 0.000 1.370 176 I HN 0.560 nan 8.210 nan 0.000 0.470 177 T N 2.188 116.809 114.554 0.110 0.000 2.816 177 T HA 0.140 4.478 4.350 -0.020 0.000 0.282 177 T C 0.835 175.538 174.700 0.004 0.000 0.993 177 T CA -0.286 61.835 62.100 0.035 0.000 0.994 177 T CB 1.447 70.310 68.868 -0.009 0.000 1.025 177 T HN 0.518 nan 8.240 nan 0.000 0.529 178 Q N 0.074 119.846 119.800 -0.047 0.000 2.541 178 Q HA 0.049 4.377 4.340 -0.020 0.000 0.215 178 Q C 1.138 177.065 176.000 -0.122 0.000 0.977 178 Q CA 0.926 56.689 55.803 -0.067 0.000 0.934 178 Q CB -0.220 28.469 28.738 -0.082 0.000 0.988 178 Q HN 0.612 nan 8.270 nan 0.000 0.521 179 N N -0.685 117.920 118.700 -0.158 0.000 2.270 179 N HA 0.148 4.876 4.740 -0.020 0.000 0.198 179 N C -0.491 175.028 175.510 0.015 0.000 1.117 179 N CA 0.385 53.317 53.050 -0.198 0.000 0.845 179 N CB 0.443 38.736 38.487 -0.323 0.000 0.980 179 N HN 0.300 nan 8.380 nan 0.000 0.486 180 M N -0.171 119.463 119.600 0.056 0.000 2.691 180 M HA 0.541 5.009 4.480 -0.020 0.000 0.293 180 M C -1.144 175.264 176.300 0.179 0.000 1.259 180 M CA -1.071 54.282 55.300 0.087 0.000 0.827 180 M CB 2.479 35.124 32.600 0.075 0.000 1.753 180 M HN -0.067 nan 8.290 nan 0.000 0.465 181 F N -1.707 118.243 119.950 -0.001 0.000 2.713 181 F HA 0.803 5.318 4.527 -0.020 0.000 0.311 181 F C -1.889 173.902 175.800 -0.015 0.000 1.141 181 F CA -1.319 56.671 58.000 -0.017 0.000 0.939 181 F CB 0.808 39.799 39.000 -0.016 0.000 1.325 181 F HN 0.576 nan 8.300 nan 0.000 0.453 182 c N 2.163 120.877 118.600 0.191 0.000 2.391 182 c HA 0.992 5.550 4.570 -0.020 0.000 0.339 182 c C -0.051 174.092 174.090 0.088 0.000 1.205 182 c CA 0.218 56.567 56.329 0.035 0.000 1.937 182 c CB 0.555 43.010 42.510 -0.093 0.000 2.341 182 c HN 1.103 nan 8.230 nan 0.000 0.516 183 A N 2.353 125.213 122.820 0.066 0.000 2.547 183 A HA 0.948 5.256 4.320 -0.020 0.000 0.297 183 A C -0.192 177.479 177.584 0.146 0.000 1.056 183 A CA 0.428 52.465 52.037 0.000 0.000 0.688 183 A CB 1.140 19.969 19.000 -0.285 0.000 1.282 183 A HN 2.190 nan 8.150 nan 0.000 0.400 184 G N -0.060 108.810 108.800 0.118 0.000 2.255 184 G HA2 0.339 4.287 3.960 -0.020 0.000 0.216 184 G HA3 0.339 4.287 3.960 -0.020 0.000 0.216 184 G C 0.960 176.024 174.900 0.273 0.000 1.307 184 G CA 0.623 45.847 45.100 0.208 0.000 1.162 184 G HN 2.139 nan 8.290 nan 0.000 0.494 185 T N -0.645 113.893 114.554 -0.026 0.000 2.882 185 T HA -0.164 4.173 4.350 -0.020 0.000 0.268 185 T C 1.194 175.894 174.700 -0.001 0.000 1.104 185 T CA 2.200 64.285 62.100 -0.026 0.000 1.118 185 T CB -0.316 68.543 68.868 -0.015 0.000 0.831 185 T HN 0.703 nan 8.240 nan 0.000 0.529 186 K N 1.749 122.160 120.400 0.019 0.000 2.491 186 K HA -0.042 4.266 4.320 -0.020 0.000 0.279 186 K C 0.167 176.785 176.600 0.030 0.000 1.026 186 K CA -0.060 56.244 56.287 0.029 0.000 1.070 186 K CB 0.310 32.834 32.500 0.041 0.000 0.887 186 K HN 0.188 nan 8.250 nan 0.000 0.481 187 Q N 3.854 123.674 119.800 0.033 0.000 3.151 187 Q HA 0.027 4.355 4.340 -0.020 0.000 0.277 187 Q C -0.897 175.128 176.000 0.043 0.000 1.343 187 Q CA 0.769 56.597 55.803 0.043 0.000 0.925 187 Q CB -0.171 28.601 28.738 0.057 0.000 1.771 187 Q HN 0.501 nan 8.270 nan 0.000 0.514 188 E N 0.690 120.914 120.200 0.040 0.000 2.290 188 E HA 0.466 4.804 4.350 -0.020 0.000 0.274 188 E C -1.240 175.391 176.600 0.051 0.000 0.889 188 E CA -0.460 55.963 56.400 0.038 0.000 0.760 188 E CB 1.836 31.558 29.700 0.038 0.000 1.206 188 E HN 0.088 nan 8.360 nan 0.000 0.419 189 D N 0.391 120.820 120.400 0.048 0.000 2.808 189 D HA 0.385 5.013 4.640 -0.020 0.000 0.294 189 D C -1.624 174.710 176.300 0.057 0.000 1.278 189 D CA -0.325 53.716 54.000 0.069 0.000 0.756 189 D CB 1.235 42.068 40.800 0.056 0.000 1.271 189 D HN 0.440 nan 8.370 nan 0.000 0.425 190 A N -0.113 122.749 122.820 0.071 0.000 2.257 190 A HA 0.770 5.078 4.320 -0.020 0.000 0.289 190 A C -0.074 177.526 177.584 0.025 0.000 1.095 190 A CA -0.139 51.928 52.037 0.050 0.000 0.836 190 A CB 0.855 19.888 19.000 0.055 0.000 1.111 190 A HN 0.669 nan 8.150 nan 0.000 0.497 191 c N -1.426 117.194 118.600 0.032 0.000 3.336 191 c HA 0.540 5.098 4.570 -0.020 0.000 0.339 191 c C -0.527 173.604 174.090 0.068 0.000 1.468 191 c CA -0.532 55.825 56.329 0.045 0.000 1.287 191 c CB 0.933 43.470 42.510 0.044 0.000 1.682 191 c HN 1.020 nan 8.230 nan 0.000 0.451 192 Q N 0.539 120.391 119.800 0.086 0.000 2.310 192 Q HA 0.375 4.703 4.340 -0.020 0.000 0.315 192 Q C 1.066 177.134 176.000 0.112 0.000 1.081 192 Q CA 2.316 58.188 55.803 0.114 0.000 0.981 192 Q CB 0.333 29.140 28.738 0.115 0.000 1.184 192 Q HN 1.382 nan 8.270 nan 0.000 0.389 193 G N 2.382 111.258 108.800 0.127 0.000 2.259 193 G HA2 -0.212 3.736 3.960 -0.020 0.000 0.217 193 G HA3 -0.212 3.736 3.960 -0.020 0.000 0.217 193 G C 0.377 175.330 174.900 0.088 0.000 1.001 193 G CA 0.164 45.331 45.100 0.112 0.000 0.627 193 G HN 0.672 nan 8.290 nan 0.000 0.501 194 D N 1.147 121.597 120.400 0.083 0.000 2.366 194 D HA 0.211 4.838 4.640 -0.020 0.000 0.205 194 D C 1.321 177.658 176.300 0.060 0.000 1.022 194 D CA 0.735 54.777 54.000 0.069 0.000 0.868 194 D CB 0.171 41.008 40.800 0.060 0.000 0.953 194 D HN 0.393 nan 8.370 nan 0.000 0.514 195 S N -0.205 115.545 115.700 0.083 0.000 2.558 195 S HA 0.303 4.761 4.470 -0.020 0.000 0.291 195 S C 1.655 176.247 174.600 -0.013 0.000 1.306 195 S CA 0.668 58.931 58.200 0.105 0.000 1.056 195 S CB 0.994 64.375 63.200 0.301 0.000 0.836 195 S HN 0.466 nan 8.310 nan 0.000 0.504 196 G N 1.924 110.704 108.800 -0.033 0.000 2.320 196 G HA2 -0.220 3.728 3.960 -0.020 0.000 0.242 196 G HA3 -0.220 3.728 3.960 -0.020 0.000 0.242 196 G C 0.532 175.435 174.900 0.005 0.000 1.033 196 G CA 0.091 45.140 45.100 -0.086 0.000 0.620 196 G HN 1.200 nan 8.290 nan 0.000 0.517 197 G N 1.472 110.295 108.800 0.038 0.000 2.750 197 G HA2 0.471 4.419 3.960 -0.020 0.000 0.250 197 G HA3 0.471 4.419 3.960 -0.020 0.000 0.250 197 G C -1.697 173.298 174.900 0.158 0.000 1.230 197 G CA 0.252 45.408 45.100 0.093 0.000 0.883 197 G HN 0.488 nan 8.290 nan 0.000 0.573 198 P HA 0.182 nan 4.420 nan 0.000 0.281 198 P C -1.000 176.465 177.300 0.275 0.000 1.249 198 P CA -0.236 63.005 63.100 0.234 0.000 0.810 198 P CB 1.405 33.254 31.700 0.248 0.000 1.008 199 H N 2.056 121.237 119.070 0.185 0.000 2.823 199 H HA 0.456 4.999 4.556 -0.021 0.000 0.332 199 H C -1.463 173.932 175.328 0.111 0.000 0.980 199 H CA -0.713 55.410 56.048 0.124 0.000 1.286 199 H CB 1.443 31.250 29.762 0.076 0.000 1.541 199 H HN 0.223 nan 8.280 nan 0.000 0.521 200 V N 2.643 122.473 119.914 -0.140 0.000 2.769 200 V HA 0.650 4.758 4.120 -0.020 0.000 0.312 200 V C -0.253 175.819 176.094 -0.037 0.000 1.061 200 V CA -0.734 61.563 62.300 -0.005 0.000 0.931 200 V CB 1.795 33.621 31.823 0.005 0.000 1.010 200 V HN 0.718 nan 8.190 nan 0.000 0.433 201 T N 3.742 118.348 114.554 0.087 0.000 2.797 201 T HA 0.532 4.870 4.350 -0.020 0.000 0.279 201 T C -0.285 174.438 174.700 0.037 0.000 0.991 201 T CA -0.444 61.707 62.100 0.086 0.000 0.979 201 T CB 1.303 70.270 68.868 0.165 0.000 0.943 201 T HN 0.927 nan 8.240 nan 0.000 0.444 202 R N 2.679 123.100 120.500 -0.131 0.000 2.368 202 R HA 0.543 4.871 4.340 -0.020 0.000 0.302 202 R C -1.607 174.678 176.300 -0.024 0.000 1.002 202 R CA -0.544 55.318 56.100 -0.396 0.000 0.929 202 R CB 0.534 30.351 30.300 -0.805 0.000 1.073 202 R HN 0.584 nan 8.270 nan 0.000 0.464 203 F N 4.810 124.744 119.950 -0.026 0.000 2.612 203 F HA 0.283 4.797 4.527 -0.020 0.000 0.332 203 F C -0.519 175.349 175.800 0.114 0.000 1.167 203 F CA -0.620 57.434 58.000 0.090 0.000 0.970 203 F CB 0.966 40.117 39.000 0.251 0.000 1.234 203 F HN 0.734 nan 8.300 nan 0.000 0.453 204 K N 5.352 125.405 120.400 -0.578 0.000 3.150 204 K HA -0.233 4.075 4.320 -0.020 0.000 0.267 204 K C -0.410 176.122 176.600 -0.115 0.000 1.028 204 K CA 1.163 57.220 56.287 -0.383 0.000 0.753 204 K CB -0.997 31.252 32.500 -0.418 0.000 1.288 204 K HN 0.931 nan 8.250 nan 0.000 0.473 205 D N -1.611 118.726 120.400 -0.105 0.000 3.012 205 D HA -0.134 4.494 4.640 -0.020 0.000 0.222 205 D C -0.525 175.838 176.300 0.105 0.000 1.167 205 D CA 1.872 55.882 54.000 0.017 0.000 0.854 205 D CB -1.007 39.832 40.800 0.065 0.000 1.107 205 D HN 0.392 nan 8.370 nan 0.000 0.421 206 T N 0.735 115.307 114.554 0.030 0.000 2.815 206 T HA 0.402 4.740 4.350 -0.020 0.000 0.289 206 T C -0.319 174.305 174.700 -0.126 0.000 1.000 206 T CA -0.489 61.633 62.100 0.037 0.000 0.958 206 T CB 0.860 69.758 68.868 0.050 0.000 0.944 206 T HN -0.115 nan 8.240 nan 0.000 0.442 207 Y N 2.579 122.703 120.300 -0.293 0.000 2.327 207 Y HA 0.556 5.094 4.550 -0.021 0.000 0.336 207 Y C -0.135 175.370 175.900 -0.659 0.000 1.035 207 Y CA -1.225 56.652 58.100 -0.373 0.000 1.165 207 Y CB 0.407 38.547 38.460 -0.533 0.000 1.181 207 Y HN 0.523 nan 8.280 nan 0.000 0.494 208 F N 1.357 121.274 119.950 -0.056 0.000 2.480 208 F HA 0.518 5.033 4.527 -0.021 0.000 0.329 208 F C -0.304 175.473 175.800 -0.040 0.000 1.091 208 F CA -1.438 56.545 58.000 -0.029 0.000 0.972 208 F CB 1.195 40.258 39.000 0.106 0.000 1.150 208 F HN 0.070 nan 8.300 nan 0.000 0.467 209 V N 1.676 121.660 119.914 0.117 0.000 2.529 209 V HA 0.161 4.269 4.120 -0.020 0.000 0.292 209 V C 0.500 176.731 176.094 0.229 0.000 1.028 209 V CA 0.312 62.688 62.300 0.126 0.000 1.074 209 V CB 0.388 32.282 31.823 0.118 0.000 0.958 209 V HN 1.037 nan 8.190 nan 0.000 0.481 210 T N 0.171 114.903 114.554 0.296 0.000 2.969 210 T HA 0.499 4.837 4.350 -0.020 0.000 0.258 210 T C 0.602 175.546 174.700 0.407 0.000 0.962 210 T CA 0.403 62.691 62.100 0.313 0.000 0.903 210 T CB 0.809 69.882 68.868 0.341 0.000 1.177 210 T HN 1.097 nan 8.240 nan 0.000 0.511 211 G N 0.569 109.651 108.800 0.469 0.000 2.608 211 G HA2 0.663 4.611 3.960 -0.020 0.000 0.291 211 G HA3 0.663 4.611 3.960 -0.020 0.000 0.291 211 G C -2.161 172.961 174.900 0.369 0.000 1.425 211 G CA -0.931 44.438 45.100 0.449 0.000 0.787 211 G HN 0.287 nan 8.290 nan 0.000 0.484 212 I N 0.757 121.502 120.570 0.293 0.000 2.466 212 I HA 0.261 4.419 4.170 -0.020 0.000 0.289 212 I C -0.001 176.201 176.117 0.142 0.000 1.026 212 I CA -1.061 60.371 61.300 0.219 0.000 1.078 212 I CB 2.306 40.397 38.000 0.151 0.000 1.249 212 I HN 0.178 nan 8.210 nan 0.000 0.429 213 V N 5.336 125.322 119.914 0.120 0.000 2.441 213 V HA -0.064 4.044 4.120 -0.020 0.000 0.279 213 V C 1.008 177.078 176.094 -0.040 0.000 0.990 213 V CA 0.721 62.950 62.300 -0.119 0.000 1.116 213 V CB 0.498 32.312 31.823 -0.015 0.000 0.977 213 V HN 0.963 nan 8.190 nan 0.000 0.470 214 S N 5.446 121.065 115.700 -0.136 0.000 2.541 214 S HA 0.293 4.751 4.470 -0.020 0.000 0.219 214 S C 0.272 175.085 174.600 0.355 0.000 1.025 214 S CA 0.336 58.661 58.200 0.208 0.000 0.917 214 S CB 0.379 63.713 63.200 0.224 0.000 0.859 214 S HN 0.898 nan 8.310 nan 0.000 0.584 215 W N -0.869 120.402 121.300 -0.048 0.000 2.803 215 W HA 0.582 5.229 4.660 -0.021 0.000 0.424 215 W C -0.700 175.751 176.519 -0.113 0.000 1.092 215 W CA -0.446 56.856 57.345 -0.071 0.000 1.184 215 W CB 0.295 29.677 29.460 -0.129 0.000 1.470 215 W HN 0.555 nan 8.180 nan 0.000 0.598 216 G N 0.416 109.374 108.800 0.263 0.000 2.429 216 G HA2 0.317 4.265 3.960 -0.020 0.000 0.300 216 G HA3 0.317 4.265 3.960 -0.020 0.000 0.300 216 G C -1.750 173.337 174.900 0.312 0.000 1.598 216 G CA -1.001 44.152 45.100 0.089 0.000 0.863 216 G HN 0.431 nan 8.290 nan 0.000 0.614 217 E N 1.086 121.481 120.200 0.325 0.000 1.985 217 E HA 0.422 4.760 4.350 -0.020 0.000 0.268 217 E C 1.061 177.741 176.600 0.135 0.000 1.219 217 E CA 0.605 57.171 56.400 0.278 0.000 0.942 217 E CB 0.623 30.473 29.700 0.248 0.000 1.045 217 E HN 1.582 nan 8.360 nan 0.000 0.413 221 A N 2.458 125.294 122.820 0.026 0.000 2.791 221 A HA -0.212 4.096 4.320 -0.020 0.000 0.292 221 A C 1.095 178.678 177.584 -0.001 0.000 1.487 221 A CA 1.800 53.849 52.037 0.019 0.000 0.760 221 A CB -1.122 17.901 19.000 0.039 0.000 1.031 221 A HN 0.908 nan 8.150 nan 0.000 0.503 222 R N -0.467 120.019 120.500 -0.024 0.000 1.241 222 R HA 0.361 4.689 4.340 -0.020 0.000 0.092 222 R C 2.108 178.355 176.300 -0.088 0.000 1.017 222 R CA 0.440 56.516 56.100 -0.040 0.000 1.983 222 R CB -0.689 29.592 30.300 -0.031 0.000 0.739 222 R HN 1.415 nan 8.270 nan 0.000 0.695 223 G N 1.915 110.588 108.800 -0.212 0.000 2.359 223 G HA2 -0.299 3.649 3.960 -0.020 0.000 0.311 223 G HA3 -0.299 3.649 3.960 -0.020 0.000 0.311 223 G C 0.014 174.679 174.900 -0.391 0.000 1.025 223 G CA 1.332 46.278 45.100 -0.257 0.000 0.694 223 G HN 0.146 nan 8.290 nan 0.000 0.542 224 K N -0.965 119.175 120.400 -0.433 0.000 2.259 224 K HA 0.682 4.990 4.320 -0.020 0.000 0.249 224 K C -0.727 175.558 176.600 -0.525 0.000 0.942 224 K CA -0.794 55.272 56.287 -0.368 0.000 0.816 224 K CB 1.608 34.023 32.500 -0.141 0.000 1.155 224 K HN 0.133 nan 8.250 nan 0.000 0.428 225 Y N -1.276 119.012 120.300 -0.021 0.000 2.686 225 Y HA 0.544 5.083 4.550 -0.018 0.000 0.330 225 Y C 0.970 176.815 175.900 -0.092 0.000 1.082 225 Y CA -1.080 57.003 58.100 -0.028 0.000 1.158 225 Y CB 1.313 39.762 38.460 -0.017 0.000 1.333 225 Y HN 0.649 nan 8.280 nan 0.000 0.519 226 G N 1.367 110.252 108.800 0.141 0.000 2.338 226 G HA2 0.531 4.479 3.960 -0.020 0.000 0.298 226 G HA3 0.531 4.479 3.960 -0.020 0.000 0.298 226 G C -1.017 173.709 174.900 -0.291 0.000 1.140 226 G CA -0.408 44.641 45.100 -0.085 0.000 0.860 226 G HN 0.306 nan 8.290 nan 0.000 0.470 227 I N 2.062 122.188 120.570 -0.742 0.000 2.336 227 I HA 0.344 4.502 4.170 -0.020 0.000 0.292 227 I C -0.797 174.711 176.117 -1.015 0.000 0.991 227 I CA -1.216 59.532 61.300 -0.920 0.000 1.227 227 I CB 0.668 37.635 38.000 -1.722 0.000 1.366 227 I HN 0.336 nan 8.210 nan 0.000 0.466 228 Y N 2.939 122.767 120.300 -0.786 0.000 2.485 228 Y HA 0.389 4.927 4.550 -0.021 0.000 0.345 228 Y C 0.854 176.431 175.900 -0.537 0.000 0.998 228 Y CA -0.925 56.720 58.100 -0.758 0.000 1.059 228 Y CB 1.522 39.166 38.460 -1.360 0.000 1.234 228 Y HN 0.409 nan 8.280 nan 0.000 0.461 229 T N 2.896 117.424 114.554 -0.043 0.000 2.851 229 T HA 0.082 4.420 4.350 -0.020 0.000 0.298 229 T C 0.013 174.870 174.700 0.262 0.000 0.977 229 T CA -0.600 61.585 62.100 0.142 0.000 1.126 229 T CB 0.174 69.167 68.868 0.209 0.000 0.916 229 T HN 0.355 nan 8.240 nan 0.000 0.529 230 K N 4.006 124.598 120.400 0.321 0.000 2.220 230 K HA 0.170 4.478 4.320 -0.020 0.000 0.283 230 K C 1.054 177.800 176.600 0.243 0.000 1.098 230 K CA -0.299 56.229 56.287 0.402 0.000 0.928 230 K CB 0.120 32.775 32.500 0.258 0.000 1.214 230 K HN 0.381 nan 8.250 nan 0.000 0.442 231 V N 3.006 123.108 119.914 0.313 0.000 2.392 231 V HA -0.294 3.814 4.120 -0.020 0.000 0.249 231 V C 2.268 178.475 176.094 0.188 0.000 1.059 231 V CA 2.450 64.931 62.300 0.301 0.000 1.051 231 V CB -0.803 31.192 31.823 0.286 0.000 0.658 231 V HN 0.921 nan 8.190 nan 0.000 0.455 232 T N -1.069 113.535 114.554 0.084 0.000 2.897 232 T HA -0.144 4.194 4.350 -0.020 0.000 0.271 232 T C 1.700 176.376 174.700 -0.040 0.000 1.084 232 T CA 1.355 63.466 62.100 0.019 0.000 1.123 232 T CB -0.412 68.425 68.868 -0.051 0.000 0.865 232 T HN 0.517 nan 8.240 nan 0.000 0.496 233 A N 0.017 122.735 122.820 -0.171 0.000 2.169 233 A HA 0.447 4.755 4.320 -0.020 0.000 0.212 233 A C 1.089 178.367 177.584 -0.509 0.000 1.153 233 A CA 0.106 51.888 52.037 -0.425 0.000 0.756 233 A CB -0.414 18.151 19.000 -0.725 0.000 0.813 233 A HN 0.533 nan 8.150 nan 0.000 0.471 234 F N -1.336 118.710 119.950 0.159 0.000 2.791 234 F HA 0.348 4.863 4.527 -0.021 0.000 0.316 234 F C 1.131 177.125 175.800 0.322 0.000 1.134 234 F CA -0.740 57.418 58.000 0.263 0.000 1.222 234 F CB -0.226 38.902 39.000 0.213 0.000 1.034 234 F HN 0.022 nan 8.300 nan 0.000 0.516 235 L N -0.308 121.115 121.223 0.334 0.000 2.083 235 L HA -0.172 4.156 4.340 -0.020 0.000 0.209 235 L C 2.657 179.672 176.870 0.241 0.000 1.083 235 L CA 1.168 56.165 54.840 0.262 0.000 0.752 235 L CB -0.233 41.926 42.059 0.167 0.000 0.899 235 L HN -0.042 nan 8.230 nan 0.000 0.433 236 K N -0.565 119.981 120.400 0.242 0.000 2.062 236 K HA -0.205 4.103 4.320 -0.020 0.000 0.205 236 K C 1.810 178.542 176.600 0.220 0.000 1.051 236 K CA 1.183 57.583 56.287 0.188 0.000 0.941 236 K CB -0.583 32.017 32.500 0.167 0.000 0.719 236 K HN 0.335 nan 8.250 nan 0.000 0.440 237 W N 1.197 122.602 121.300 0.176 0.000 2.338 237 W HA -0.133 4.515 4.660 -0.020 0.000 0.304 237 W C 1.619 178.191 176.519 0.089 0.000 1.212 237 W CA 1.595 59.035 57.345 0.158 0.000 1.264 237 W CB -0.183 29.462 29.460 0.309 0.000 1.142 237 W HN -0.023 nan 8.180 nan 0.000 0.512 238 I N 0.315 121.092 120.570 0.345 0.000 2.315 238 I HA -0.273 3.885 4.170 -0.020 0.000 0.248 238 I C 2.065 178.101 176.117 -0.134 0.000 1.117 238 I CA 1.900 63.257 61.300 0.094 0.000 1.404 238 I CB -0.664 37.503 38.000 0.279 0.000 1.071 238 I HN -0.042 nan 8.210 nan 0.000 0.419 239 D N 0.956 121.327 120.400 -0.048 0.000 2.092 239 D HA -0.179 4.449 4.640 -0.020 0.000 0.193 239 D C 2.369 178.563 176.300 -0.176 0.000 0.994 239 D CA 1.480 55.431 54.000 -0.083 0.000 0.828 239 D CB 0.104 40.898 40.800 -0.010 0.000 0.963 239 D HN 0.159 nan 8.370 nan 0.000 0.450 240 R N -0.151 120.227 120.500 -0.203 0.000 2.092 240 R HA 0.012 4.339 4.340 -0.020 0.000 0.231 240 R C 2.458 178.542 176.300 -0.361 0.000 1.119 240 R CA 1.107 57.062 56.100 -0.241 0.000 0.970 240 R CB -0.284 29.886 30.300 -0.218 0.000 0.864 240 R HN 0.057 nan 8.270 nan 0.000 0.440 241 S N 1.180 116.540 115.700 -0.566 0.000 2.399 241 S HA -0.044 4.414 4.470 -0.020 0.000 0.231 241 S C 1.727 176.004 174.600 -0.538 0.000 1.022 241 S CA 1.146 58.964 58.200 -0.636 0.000 0.983 241 S CB -0.026 62.575 63.200 -0.999 0.000 0.803 241 S HN 0.260 nan 8.310 nan 0.000 0.480 242 M N 0.879 120.089 119.600 -0.650 0.000 2.682 242 M HA 0.072 4.540 4.480 -0.020 0.000 0.235 242 M C 0.774 176.744 176.300 -0.549 0.000 1.114 242 M CA 0.626 55.253 55.300 -1.122 0.000 1.053 242 M CB 0.021 32.125 32.600 -0.827 0.000 1.599 242 M HN 0.070 nan 8.290 nan 0.000 0.520 243 K N -0.719 119.516 120.400 -0.276 0.000 2.374 243 K HA 0.199 4.507 4.320 -0.020 0.000 0.202 243 K C 0.143 176.720 176.600 -0.039 0.000 1.040 243 K CA 0.230 56.456 56.287 -0.101 0.000 1.085 243 K CB 0.362 32.801 32.500 -0.102 0.000 0.873 243 K HN 0.077 nan 8.250 nan 0.000 0.539 244 T N 2.622 117.159 114.554 -0.028 0.000 2.761 244 T HA 0.212 4.550 4.350 -0.020 0.000 0.296 244 T C 0.214 174.943 174.700 0.048 0.000 0.934 244 T CA -0.110 61.992 62.100 0.003 0.000 1.091 244 T CB 0.660 69.512 68.868 -0.027 0.000 0.896 244 T HN 0.223 nan 8.240 nan 0.000 0.515 245 R N 0.000 120.492 120.500 -0.013 0.000 2.786 245 R HA 0.000 4.328 4.340 -0.020 0.000 0.208 245 R CA 0.000 56.069 56.100 -0.051 0.000 0.921 245 R CB 0.000 30.267 30.300 -0.054 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535