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 1iqj_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 XEKGRQSTRL 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 0.000 176.147 176.117 0.050 0.000 1.063 16 I CA 0.000 61.325 61.300 0.042 0.000 1.566 16 I CB 0.000 38.008 38.000 0.014 0.000 1.214 17 V N 4.620 124.569 119.914 0.057 0.000 2.715 17 V HA 0.680 4.799 4.120 -0.002 0.000 0.299 17 V C 1.429 177.559 176.094 0.059 0.000 1.054 17 V CA 1.169 63.510 62.300 0.069 0.000 1.077 17 V CB 0.681 32.542 31.823 0.063 0.000 0.972 17 V HN 1.087 nan 8.190 nan 0.000 0.484 18 G N 3.465 112.301 108.800 0.060 0.000 2.583 18 G HA2 0.178 4.137 3.960 -0.002 0.000 0.292 18 G HA3 0.178 4.137 3.960 -0.002 0.000 0.292 18 G C 0.753 175.672 174.900 0.032 0.000 1.203 18 G CA -0.121 45.006 45.100 0.045 0.000 0.987 18 G HN 2.544 nan 8.290 nan 0.000 0.554 19 G N -2.091 106.725 108.800 0.027 0.000 2.939 19 G HA2 0.211 4.170 3.960 -0.002 0.000 0.278 19 G HA3 0.211 4.170 3.960 -0.002 0.000 0.278 19 G C 0.218 175.123 174.900 0.008 0.000 1.487 19 G CA 1.185 46.294 45.100 0.016 0.000 0.935 19 G HN 1.373 nan 8.290 nan 0.000 0.553 20 Q N 0.076 119.876 119.800 -0.001 0.000 2.963 20 Q HA 0.590 4.929 4.340 -0.002 0.000 0.196 20 Q C 0.452 176.440 176.000 -0.019 0.000 1.137 20 Q CA -0.091 55.708 55.803 -0.006 0.000 0.567 20 Q CB 0.218 28.953 28.738 -0.006 0.000 4.889 20 Q HN 0.818 nan 8.270 nan 0.000 0.337 21 E N -0.155 120.029 120.200 -0.027 0.000 2.241 21 E HA 0.282 4.631 4.350 -0.002 0.000 0.263 21 E C -1.285 175.279 176.600 -0.060 0.000 0.882 21 E CA -0.391 55.984 56.400 -0.041 0.000 0.769 21 E CB 1.310 30.995 29.700 -0.026 0.000 1.185 21 E HN 0.467 nan 8.360 nan 0.000 0.415 22 c N 6.029 124.573 118.600 -0.094 0.000 2.601 22 c HA 0.083 4.652 4.570 -0.002 0.000 0.405 22 c C 0.653 174.681 174.090 -0.102 0.000 1.441 22 c CA -0.229 56.027 56.329 -0.123 0.000 1.555 22 c CB -1.116 41.285 42.510 -0.182 0.000 2.450 22 c HN 0.558 nan 8.230 nan 0.000 0.614 23 K N 2.119 122.463 120.400 -0.093 0.000 2.488 23 K HA 0.221 4.540 4.320 -0.002 0.000 0.255 23 K C 0.039 176.583 176.600 -0.094 0.000 1.036 23 K CA -0.521 55.722 56.287 -0.074 0.000 0.990 23 K CB 0.233 32.700 32.500 -0.055 0.000 1.304 23 K HN 0.528 nan 8.250 nan 0.000 0.505 24 D N 0.066 120.422 120.400 -0.073 0.000 2.487 24 D HA 0.123 4.762 4.640 -0.002 0.000 0.243 24 D C 0.625 176.859 176.300 -0.110 0.000 1.154 24 D CA 1.343 55.296 54.000 -0.078 0.000 0.876 24 D CB 0.041 40.810 40.800 -0.051 0.000 1.161 24 D HN 0.628 nan 8.370 nan 0.000 0.478 25 G N 3.368 112.081 108.800 -0.145 0.000 2.379 25 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.297 25 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.297 25 G C 0.766 175.512 174.900 -0.258 0.000 1.004 25 G CA 0.812 45.795 45.100 -0.195 0.000 0.921 25 G HN 0.650 nan 8.290 nan 0.000 0.511 26 E N -1.771 118.250 120.200 -0.299 0.000 2.511 26 E HA 0.259 4.608 4.350 -0.002 0.000 0.209 26 E C 0.767 177.038 176.600 -0.550 0.000 0.986 26 E CA 0.527 56.740 56.400 -0.312 0.000 0.974 26 E CB 0.321 29.914 29.700 -0.179 0.000 1.030 26 E HN 0.450 nan 8.360 nan 0.000 0.490 27 c N 1.108 119.277 118.600 -0.717 0.000 3.202 27 c HA 0.238 4.807 4.570 -0.002 0.000 0.237 27 c C -1.725 171.682 174.090 -1.139 0.000 2.183 27 c CA -0.768 54.938 56.329 -1.038 0.000 1.352 27 c CB 0.425 42.632 42.510 -0.505 0.000 2.502 27 c HN 0.269 nan 8.230 nan 0.000 0.524 28 P HA -0.115 nan 4.420 nan 0.000 0.231 28 P C 0.707 177.734 177.300 -0.455 0.000 1.158 28 P CA 1.351 64.056 63.100 -0.658 0.000 0.763 28 P CB -0.042 31.362 31.700 -0.494 0.000 0.805 29 W N -0.946 120.295 121.300 -0.097 0.000 3.114 29 W HA 0.379 5.038 4.660 -0.002 0.000 0.279 29 W C 0.711 177.215 176.519 -0.025 0.000 1.277 29 W CA -0.593 56.711 57.345 -0.068 0.000 1.630 29 W CB -1.481 27.935 29.460 -0.074 0.000 1.087 29 W HN -0.170 nan 8.180 nan 0.000 0.637 30 Q N 2.851 122.614 119.800 -0.062 0.000 2.330 30 Q HA 0.403 4.742 4.340 -0.002 0.000 0.279 30 Q C -0.593 175.455 176.000 0.080 0.000 1.024 30 Q CA 0.582 56.404 55.803 0.032 0.000 0.900 30 Q CB 0.855 29.527 28.738 -0.109 0.000 1.221 30 Q HN 0.273 nan 8.270 nan 0.000 0.396 31 A N 4.235 127.132 122.820 0.128 0.000 2.486 31 A HA 0.681 5.000 4.320 -0.002 0.000 0.300 31 A C -1.985 175.688 177.584 0.149 0.000 1.048 31 A CA -0.753 51.367 52.037 0.138 0.000 0.696 31 A CB 1.352 20.430 19.000 0.130 0.000 1.278 31 A HN 0.703 nan 8.150 nan 0.000 0.405 32 L N 2.211 123.520 121.223 0.143 0.000 2.346 32 L HA 0.753 5.092 4.340 -0.002 0.000 0.276 32 L C -1.281 175.571 176.870 -0.030 0.000 1.006 32 L CA -0.480 54.408 54.840 0.080 0.000 0.817 32 L CB 1.437 43.551 42.059 0.091 0.000 1.272 32 L HN 0.598 nan 8.230 nan 0.000 0.421 33 L N 6.366 127.472 121.223 -0.195 0.000 2.265 33 L HA 0.515 4.854 4.340 -0.002 0.000 0.289 33 L C 0.028 176.598 176.870 -0.501 0.000 1.033 33 L CA -0.552 54.126 54.840 -0.271 0.000 0.814 33 L CB 0.953 42.674 42.059 -0.564 0.000 1.203 33 L HN 0.608 nan 8.230 nan 0.000 0.423 34 I N 0.140 120.651 120.570 -0.098 0.000 2.577 34 I HA 0.534 4.703 4.170 -0.002 0.000 0.305 34 I C -0.307 175.984 176.117 0.290 0.000 0.986 34 I CA -0.792 60.516 61.300 0.013 0.000 1.189 34 I CB 1.611 39.618 38.000 0.013 0.000 1.355 34 I HN 0.574 nan 8.210 nan 0.000 0.476 35 N N 2.351 121.262 118.700 0.351 0.000 2.491 35 N HA 0.189 4.928 4.740 -0.002 0.000 0.279 35 N C 0.288 175.911 175.510 0.188 0.000 1.236 35 N CA -0.802 52.471 53.050 0.371 0.000 0.982 35 N CB 0.312 38.994 38.487 0.325 0.000 1.194 35 N HN 0.675 nan 8.380 nan 0.000 0.582 36 E N -0.980 119.304 120.200 0.141 0.000 2.401 36 E HA -0.170 4.179 4.350 -0.002 0.000 0.199 36 E C -0.110 176.526 176.600 0.059 0.000 1.023 36 E CA 1.064 57.511 56.400 0.079 0.000 0.859 36 E CB -0.313 29.422 29.700 0.059 0.000 0.780 36 E HN 0.625 nan 8.360 nan 0.000 0.523 37 E N 0.473 120.716 120.200 0.071 0.000 2.465 37 E HA 0.055 4.404 4.350 -0.002 0.000 0.195 37 E C 0.247 176.875 176.600 0.047 0.000 1.028 37 E CA -0.176 56.254 56.400 0.050 0.000 0.899 37 E CB 0.187 29.917 29.700 0.050 0.000 1.032 37 E HN 0.100 nan 8.360 nan 0.000 0.468 38 N N 0.848 119.581 118.700 0.056 0.000 2.900 38 N HA -0.229 4.510 4.740 -0.002 0.000 0.240 38 N C -0.925 174.601 175.510 0.027 0.000 0.953 38 N CA 0.916 53.986 53.050 0.033 0.000 0.950 38 N CB -0.643 37.847 38.487 0.006 0.000 1.102 38 N HN 0.360 nan 8.380 nan 0.000 0.593 39 E N 0.247 120.483 120.200 0.060 0.000 2.384 39 E HA 0.347 4.696 4.350 -0.002 0.000 0.266 39 E C 0.827 177.466 176.600 0.066 0.000 1.012 39 E CA 0.501 56.935 56.400 0.057 0.000 0.901 39 E CB 0.393 30.147 29.700 0.090 0.000 0.967 39 E HN 0.348 nan 8.360 nan 0.000 0.435 40 G N 2.294 111.082 108.800 -0.020 0.000 2.351 40 G HA2 0.259 4.218 3.960 -0.002 0.000 0.287 40 G HA3 0.259 4.218 3.960 -0.002 0.000 0.287 40 G C 0.050 174.957 174.900 0.012 0.000 1.159 40 G CA -0.431 44.614 45.100 -0.092 0.000 0.929 40 G HN 0.601 nan 8.290 nan 0.000 0.435 41 F N 0.427 120.396 119.950 0.032 0.000 2.678 41 F HA 0.541 5.069 4.527 0.001 0.000 0.291 41 F C 0.621 176.435 175.800 0.023 0.000 1.123 41 F CA -1.379 56.637 58.000 0.026 0.000 1.395 41 F CB -0.105 38.898 39.000 0.005 0.000 1.121 41 F HN 0.411 nan 8.300 nan 0.000 0.592 42 c N 0.061 118.474 118.600 -0.313 0.000 3.340 42 c HA 0.854 5.423 4.570 -0.002 0.000 0.333 42 c C 0.753 174.781 174.090 -0.103 0.000 1.464 42 c CA -0.322 55.943 56.329 -0.106 0.000 1.337 42 c CB 1.239 43.711 42.510 -0.064 0.000 1.740 42 c HN 0.641 nan 8.230 nan 0.000 0.450 43 G N -0.713 108.082 108.800 -0.007 0.000 2.887 43 G HA2 0.831 4.790 3.960 -0.002 0.000 0.277 43 G HA3 0.831 4.790 3.960 -0.002 0.000 0.277 43 G C -0.511 174.417 174.900 0.048 0.000 1.346 43 G CA 0.078 45.208 45.100 0.049 0.000 1.058 43 G HN 1.455 nan 8.290 nan 0.000 0.535 44 G N -2.426 106.431 108.800 0.095 0.000 2.451 44 G HA2 0.534 4.493 3.960 -0.002 0.000 0.292 44 G HA3 0.534 4.493 3.960 -0.002 0.000 0.292 44 G C -1.476 173.514 174.900 0.150 0.000 1.427 44 G CA -0.335 44.834 45.100 0.115 0.000 0.792 44 G HN 0.753 nan 8.290 nan 0.000 0.498 45 T N 0.954 115.606 114.554 0.164 0.000 2.879 45 T HA 0.443 4.792 4.350 -0.002 0.000 0.290 45 T C 0.102 174.912 174.700 0.183 0.000 0.993 45 T CA -0.293 61.921 62.100 0.189 0.000 0.975 45 T CB 1.268 70.238 68.868 0.170 0.000 0.981 45 T HN 0.483 nan 8.240 nan 0.000 0.439 46 I N 4.556 125.241 120.570 0.191 0.000 2.483 46 I HA 0.074 4.243 4.170 -0.002 0.000 0.291 46 I C 1.160 177.371 176.117 0.157 0.000 1.112 46 I CA 0.048 61.449 61.300 0.168 0.000 1.350 46 I CB 0.328 38.416 38.000 0.146 0.000 1.419 46 I HN 0.614 nan 8.210 nan 0.000 0.523 47 L N 4.867 126.197 121.223 0.179 0.000 2.202 47 L HA 0.072 4.411 4.340 -0.002 0.000 0.205 47 L C 0.993 177.973 176.870 0.184 0.000 1.083 47 L CA 0.464 55.403 54.840 0.165 0.000 0.790 47 L CB -0.333 41.838 42.059 0.187 0.000 0.942 47 L HN 0.725 nan 8.230 nan 0.000 0.452 48 S N -1.932 113.924 115.700 0.259 0.000 2.671 48 S HA 0.167 4.636 4.470 -0.002 0.000 0.277 48 S C 0.426 175.221 174.600 0.326 0.000 1.165 48 S CA -0.558 57.838 58.200 0.327 0.000 0.822 48 S CB 1.497 64.918 63.200 0.369 0.000 1.150 48 S HN 0.287 nan 8.310 nan 0.000 0.479 49 E N -0.092 120.285 120.200 0.295 0.000 2.267 49 E HA -0.117 4.232 4.350 -0.002 0.000 0.197 49 E C 0.465 176.837 176.600 -0.379 0.000 0.998 49 E CA 1.308 57.633 56.400 -0.125 0.000 0.830 49 E CB -0.459 28.946 29.700 -0.491 0.000 0.751 49 E HN 0.583 nan 8.360 nan 0.000 0.491 50 F N -0.696 119.212 119.950 -0.070 0.000 2.680 50 F HA 0.268 4.794 4.527 -0.002 0.000 0.290 50 F C 0.146 175.681 175.800 -0.442 0.000 1.114 50 F CA -0.184 57.631 58.000 -0.308 0.000 1.333 50 F CB 0.551 39.286 39.000 -0.442 0.000 1.091 50 F HN -0.146 nan 8.300 nan 0.000 0.606 51 Y N 0.838 121.260 120.300 0.204 0.000 2.377 51 Y HA 0.544 5.093 4.550 -0.002 0.000 0.339 51 Y C -0.135 175.842 175.900 0.129 0.000 1.011 51 Y CA -1.475 56.716 58.100 0.151 0.000 1.093 51 Y CB 1.223 39.767 38.460 0.140 0.000 1.201 51 Y HN -0.335 nan 8.280 nan 0.000 0.455 52 I N 4.517 125.265 120.570 0.296 0.000 2.465 52 I HA 0.246 4.415 4.170 -0.002 0.000 0.291 52 I C -0.847 175.409 176.117 0.233 0.000 1.014 52 I CA -0.945 60.490 61.300 0.225 0.000 1.093 52 I CB 1.612 39.720 38.000 0.179 0.000 1.267 52 I HN 0.447 nan 8.210 nan 0.000 0.431 53 L N 6.167 127.514 121.223 0.206 0.000 2.276 53 L HA 0.617 4.956 4.340 -0.002 0.000 0.286 53 L C 0.093 177.058 176.870 0.158 0.000 1.061 53 L CA 0.781 55.738 54.840 0.195 0.000 0.807 53 L CB 1.227 43.399 42.059 0.189 0.000 1.177 53 L HN 0.799 nan 8.230 nan 0.000 0.429 54 T N 3.328 117.964 114.554 0.136 0.000 2.754 54 T HA 0.796 5.145 4.350 -0.002 0.000 0.296 54 T C -1.158 173.553 174.700 0.019 0.000 1.205 54 T CA -0.156 61.990 62.100 0.077 0.000 1.009 54 T CB 1.268 70.171 68.868 0.059 0.000 1.368 54 T HN 0.821 nan 8.240 nan 0.000 0.509 55 A N 1.031 123.827 122.820 -0.039 0.000 2.363 55 A HA 0.690 5.009 4.320 -0.002 0.000 0.270 55 A C 1.545 178.991 177.584 -0.229 0.000 1.121 55 A CA 0.252 52.230 52.037 -0.099 0.000 0.800 55 A CB 0.112 19.086 19.000 -0.044 0.000 1.052 55 A HN 1.222 nan 8.150 nan 0.000 0.493 56 A N 1.683 124.305 122.820 -0.330 0.000 1.908 56 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 56 A C 1.836 179.037 177.584 -0.639 0.000 1.181 56 A CA 1.905 53.638 52.037 -0.506 0.000 0.627 56 A CB -1.012 17.487 19.000 -0.835 0.000 0.818 56 A HN 1.138 nan 8.150 nan 0.000 0.445 57 H N -1.769 116.791 119.070 -0.850 0.000 2.561 57 H HA -0.036 4.518 4.556 -0.003 0.000 0.278 57 H C 1.643 176.846 175.328 -0.209 0.000 1.014 57 H CA 1.314 56.972 56.048 -0.650 0.000 1.211 57 H CB -0.754 28.701 29.762 -0.511 0.000 1.365 57 H HN 0.407 nan 8.280 nan 0.000 0.594 58 c N 1.019 119.241 118.600 -0.630 0.000 2.514 58 c HA 0.130 4.699 4.570 -0.002 0.000 0.271 58 c C 2.439 176.451 174.090 -0.130 0.000 1.399 58 c CA -0.136 55.978 56.329 -0.358 0.000 1.765 58 c CB -0.824 41.530 42.510 -0.260 0.000 1.893 58 c HN 0.485 nan 8.230 nan 0.000 0.531 59 L N -0.599 120.606 121.223 -0.032 0.000 2.713 59 L HA 0.020 4.359 4.340 -0.002 0.000 0.245 59 L C 0.034 176.866 176.870 -0.064 0.000 1.169 59 L CA 0.690 55.502 54.840 -0.045 0.000 0.962 59 L CB -0.773 41.302 42.059 0.027 0.000 1.161 59 L HN 0.462 nan 8.230 nan 0.000 0.427 60 Y N 0.281 120.450 120.300 -0.219 0.000 2.557 60 Y HA 0.521 5.067 4.550 -0.006 0.000 0.352 60 Y C 1.184 176.946 175.900 -0.230 0.000 0.918 60 Y CA -0.931 57.074 58.100 -0.158 0.000 1.232 60 Y CB 0.233 38.649 38.460 -0.073 0.000 1.235 60 Y HN 0.167 nan 8.280 nan 0.000 0.596 61 A N 0.917 123.441 122.820 -0.495 0.000 2.453 61 A HA -0.302 4.017 4.320 -0.002 0.000 0.286 61 A C 1.452 178.958 177.584 -0.130 0.000 1.689 61 A CA 1.404 53.226 52.037 -0.358 0.000 1.761 61 A CB 0.148 18.834 19.000 -0.523 0.000 1.056 61 A HN 0.822 nan 8.150 nan 0.000 0.448 62 K N 0.853 121.228 120.400 -0.041 0.000 2.098 62 K HA 0.006 4.325 4.320 -0.002 0.000 0.203 62 K C 0.927 177.566 176.600 0.065 0.000 1.051 62 K CA 1.228 57.510 56.287 -0.008 0.000 0.957 62 K CB 0.083 32.578 32.500 -0.009 0.000 0.738 62 K HN 0.691 nan 8.250 nan 0.000 0.447 63 R N 0.700 121.272 120.500 0.119 0.000 2.512 63 R HA 0.155 4.494 4.340 -0.002 0.000 0.291 63 R C -1.672 174.770 176.300 0.237 0.000 1.097 63 R CA -0.495 55.693 56.100 0.146 0.000 0.940 63 R CB 0.837 31.170 30.300 0.055 0.000 1.198 63 R HN 0.067 nan 8.270 nan 0.000 0.429 64 F N 1.406 121.429 119.950 0.121 0.000 2.654 64 F HA 0.735 5.262 4.527 -0.001 0.000 0.334 64 F C -1.002 174.870 175.800 0.120 0.000 1.078 64 F CA -1.073 57.045 58.000 0.196 0.000 0.986 64 F CB 1.198 40.462 39.000 0.439 0.000 1.362 64 F HN 0.285 nan 8.300 nan 0.000 0.498 65 K N 0.297 120.640 120.400 -0.096 0.000 2.409 65 K HA 0.718 5.037 4.320 -0.002 0.000 0.252 65 K C -1.916 174.687 176.600 0.005 0.000 1.036 65 K CA -1.372 54.801 56.287 -0.190 0.000 0.871 65 K CB 2.682 35.142 32.500 -0.066 0.000 1.374 65 K HN 0.612 nan 8.250 nan 0.000 0.459 66 V N 1.861 121.785 119.914 0.016 0.000 2.376 66 V HA 0.434 4.553 4.120 -0.002 0.000 0.287 66 V C -1.016 175.134 176.094 0.093 0.000 1.015 66 V CA -0.557 61.801 62.300 0.098 0.000 0.834 66 V CB 1.245 33.151 31.823 0.138 0.000 1.001 66 V HN 0.688 nan 8.190 nan 0.000 0.428 67 R N 5.038 125.572 120.500 0.057 0.000 2.457 67 R HA 0.828 5.167 4.340 -0.002 0.000 0.284 67 R C -0.844 175.506 176.300 0.084 0.000 1.024 67 R CA -0.002 56.126 56.100 0.046 0.000 1.025 67 R CB 1.828 32.118 30.300 -0.018 0.000 1.063 67 R HN 0.901 nan 8.270 nan 0.000 0.493 68 V N 0.420 120.393 119.914 0.099 0.000 3.114 68 V HA 0.771 4.890 4.120 -0.002 0.000 0.308 68 V C 0.284 176.426 176.094 0.080 0.000 1.168 68 V CA -0.089 62.276 62.300 0.108 0.000 1.015 68 V CB 1.576 33.481 31.823 0.136 0.000 1.050 68 V HN 0.993 nan 8.190 nan 0.000 0.433 69 G N 0.889 109.726 108.800 0.063 0.000 2.176 69 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.252 69 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.252 69 G C -0.189 174.735 174.900 0.039 0.000 1.024 69 G CA 0.616 45.737 45.100 0.035 0.000 0.755 69 G HN 1.298 nan 8.290 nan 0.000 0.507 70 D N -0.790 119.658 120.400 0.081 0.000 2.308 70 D HA 0.481 5.120 4.640 -0.002 0.000 0.242 70 D C 1.349 177.783 176.300 0.224 0.000 1.059 70 D CA -0.770 53.288 54.000 0.097 0.000 0.830 70 D CB 0.719 41.541 40.800 0.036 0.000 1.161 70 D HN 0.245 nan 8.370 nan 0.000 0.494 71 R N 2.345 122.939 120.500 0.157 0.000 2.250 71 R HA 0.118 4.457 4.340 -0.002 0.000 0.194 71 R C 0.389 176.832 176.300 0.239 0.000 0.927 71 R CA -0.215 55.990 56.100 0.174 0.000 1.052 71 R CB 0.524 30.849 30.300 0.042 0.000 1.055 71 R HN 0.289 nan 8.270 nan 0.000 0.537 72 N N 1.211 120.002 118.700 0.152 0.000 2.399 72 N HA 0.025 4.764 4.740 -0.002 0.000 0.284 72 N C -0.651 174.876 175.510 0.028 0.000 1.025 72 N CA -0.084 53.033 53.050 0.112 0.000 0.885 72 N CB 1.994 40.515 38.487 0.057 0.000 1.339 72 N HN -0.054 nan 8.380 nan 0.000 0.487 73 T N 0.398 114.942 114.554 -0.017 0.000 3.341 73 T HA 0.382 4.731 4.350 -0.002 0.000 0.234 73 T C 0.362 175.029 174.700 -0.054 0.000 0.890 73 T CA 0.035 62.066 62.100 -0.115 0.000 0.952 73 T CB -0.043 68.676 68.868 -0.249 0.000 1.146 73 T HN 0.655 nan 8.240 nan 0.000 0.591 74 E N -0.086 120.099 120.200 -0.025 0.000 3.269 74 E HA 0.059 4.408 4.350 -0.002 0.000 0.272 74 E C -0.405 176.189 176.600 -0.010 0.000 1.191 74 E CA -0.267 56.124 56.400 -0.014 0.000 1.940 74 E CB 0.282 29.982 29.700 0.000 0.000 2.232 74 E HN 0.335 nan 8.360 nan 0.000 0.979 75 Q N 2.162 121.960 119.800 -0.002 0.000 2.307 75 Q HA 0.178 4.517 4.340 -0.002 0.000 0.259 75 Q C -0.757 175.240 176.000 -0.005 0.000 0.998 75 Q CA 0.020 55.822 55.803 -0.002 0.000 0.923 75 Q CB 1.199 29.939 28.738 0.003 0.000 1.196 75 Q HN -0.009 nan 8.270 nan 0.000 0.416 76 E N 2.695 122.890 120.200 -0.009 0.000 2.328 76 E HA -0.027 4.322 4.350 -0.002 0.000 0.265 76 E C -0.559 176.036 176.600 -0.009 0.000 1.057 76 E CA 0.432 56.824 56.400 -0.012 0.000 0.916 76 E CB 0.367 30.058 29.700 -0.015 0.000 0.993 76 E HN 0.529 nan 8.360 nan 0.000 0.446 77 E N 2.112 122.307 120.200 -0.008 0.000 3.363 77 E HA 0.497 4.846 4.350 -0.002 0.000 0.481 77 E C 0.756 177.350 176.600 -0.009 0.000 0.318 77 E CA -0.102 56.295 56.400 -0.006 0.000 2.823 77 E CB 0.216 29.914 29.700 -0.002 0.000 2.283 77 E HN 0.595 nan 8.360 nan 0.000 0.441 78 G N -0.900 107.896 108.800 -0.008 0.000 2.371 78 G HA2 0.055 4.014 3.960 -0.002 0.000 0.177 78 G HA3 0.055 4.014 3.960 -0.002 0.000 0.177 78 G C 1.035 175.929 174.900 -0.009 0.000 1.427 78 G CA 0.330 45.424 45.100 -0.010 0.000 0.739 78 G HN 0.443 nan 8.290 nan 0.000 1.033 79 G N 0.669 109.466 108.800 -0.005 0.000 2.920 79 G HA2 0.290 4.249 3.960 -0.002 0.000 0.208 79 G HA3 0.290 4.249 3.960 -0.002 0.000 0.208 79 G C 0.555 175.459 174.900 0.006 0.000 1.159 79 G CA 0.105 45.205 45.100 0.001 0.000 0.784 79 G HN 0.424 nan 8.290 nan 0.000 0.535 80 E N -0.136 120.064 120.200 -0.000 0.000 2.470 80 E HA 0.501 4.850 4.350 -0.002 0.000 0.258 80 E C 0.243 176.838 176.600 -0.009 0.000 1.295 80 E CA 0.891 57.291 56.400 0.000 0.000 1.032 80 E CB 0.452 30.144 29.700 -0.013 0.000 0.980 80 E HN 0.354 nan 8.360 nan 0.000 0.500 81 A N -0.411 122.399 122.820 -0.016 0.000 2.581 81 A HA 0.399 4.718 4.320 -0.002 0.000 0.309 81 A C -1.435 176.100 177.584 -0.081 0.000 1.022 81 A CA -0.822 51.176 52.037 -0.065 0.000 0.833 81 A CB 0.473 19.445 19.000 -0.046 0.000 1.208 81 A HN 0.241 nan 8.150 nan 0.000 0.388 82 V N 4.019 123.833 119.914 -0.166 0.000 2.612 82 V HA 0.646 4.765 4.120 -0.002 0.000 0.301 82 V C 0.044 175.957 176.094 -0.302 0.000 1.046 82 V CA -0.442 61.775 62.300 -0.137 0.000 0.946 82 V CB 1.647 33.412 31.823 -0.096 0.000 1.003 82 V HN 0.929 nan 8.190 nan 0.000 0.459 83 H N 1.786 120.833 119.070 -0.039 0.000 2.894 83 H HA 0.572 5.127 4.556 -0.002 0.000 0.368 83 H C -1.060 174.224 175.328 -0.073 0.000 1.181 83 H CA -0.718 55.301 56.048 -0.048 0.000 1.146 83 H CB 2.526 32.267 29.762 -0.035 0.000 1.839 83 H HN 0.637 nan 8.280 nan 0.000 0.557 84 E N 1.086 121.329 120.200 0.072 0.000 2.187 84 E HA 0.278 4.627 4.350 -0.002 0.000 0.268 84 E C -0.640 175.930 176.600 -0.050 0.000 0.896 84 E CA -0.875 55.502 56.400 -0.037 0.000 0.766 84 E CB 2.931 32.605 29.700 -0.043 0.000 1.142 84 E HN 0.148 nan 8.360 nan 0.000 0.408 85 V N 3.317 123.142 119.914 -0.149 0.000 2.529 85 V HA -0.077 4.042 4.120 -0.002 0.000 0.292 85 V C 1.406 177.464 176.094 -0.061 0.000 1.028 85 V CA 0.733 62.966 62.300 -0.112 0.000 1.074 85 V CB 0.849 32.547 31.823 -0.209 0.000 0.958 85 V HN 0.845 nan 8.190 nan 0.000 0.481 86 E N 4.345 124.531 120.200 -0.023 0.000 2.102 86 E HA 0.056 4.405 4.350 -0.002 0.000 0.190 86 E C 0.244 176.841 176.600 -0.005 0.000 0.971 86 E CA 0.789 57.178 56.400 -0.019 0.000 0.821 86 E CB 0.877 30.562 29.700 -0.025 0.000 0.777 86 E HN 0.670 nan 8.360 nan 0.000 0.460 87 V N -0.200 119.725 119.914 0.018 0.000 2.752 87 V HA 0.484 4.603 4.120 -0.002 0.000 0.302 87 V C -0.409 175.740 176.094 0.091 0.000 1.133 87 V CA -1.068 61.259 62.300 0.045 0.000 0.919 87 V CB 1.249 33.096 31.823 0.040 0.000 1.026 87 V HN 0.024 nan 8.190 nan 0.000 0.429 88 V N 2.546 122.524 119.914 0.108 0.000 2.567 88 V HA 0.699 4.818 4.120 -0.002 0.000 0.289 88 V C 0.020 176.197 176.094 0.137 0.000 1.049 88 V CA -0.459 61.935 62.300 0.158 0.000 0.969 88 V CB 1.424 33.358 31.823 0.185 0.000 0.995 88 V HN 0.839 nan 8.190 nan 0.000 0.471 89 I N 3.794 124.463 120.570 0.166 0.000 2.621 89 I HA 0.385 4.554 4.170 -0.002 0.000 0.276 89 I C 0.140 176.429 176.117 0.287 0.000 1.118 89 I CA -0.372 61.019 61.300 0.153 0.000 1.159 89 I CB 0.988 39.013 38.000 0.041 0.000 1.357 89 I HN 0.790 nan 8.210 nan 0.000 0.513 90 K N 4.356 124.905 120.400 0.249 0.000 2.249 90 K HA 0.154 4.473 4.320 -0.002 0.000 0.280 90 K C 0.236 177.058 176.600 0.370 0.000 1.033 90 K CA -0.443 56.005 56.287 0.267 0.000 0.946 90 K CB 0.733 33.351 32.500 0.196 0.000 1.005 90 K HN 0.373 nan 8.250 nan 0.000 0.469 91 H N 3.856 123.063 119.070 0.228 0.000 3.026 91 H HA -0.038 4.516 4.556 -0.002 0.000 0.289 91 H C 0.528 175.933 175.328 0.128 0.000 1.022 91 H CA 0.865 57.010 56.048 0.161 0.000 1.477 91 H CB 0.355 29.922 29.762 -0.325 0.000 1.510 91 H HN 0.864 nan 8.280 nan 0.000 0.535 92 N N 5.035 123.880 118.700 0.242 0.000 2.036 92 N HA -0.235 4.504 4.740 -0.002 0.000 0.199 92 N C 1.169 176.779 175.510 0.166 0.000 1.036 92 N CA 0.997 54.154 53.050 0.179 0.000 0.870 92 N CB -0.060 38.481 38.487 0.089 0.000 1.055 92 N HN 0.411 nan 8.380 nan 0.000 0.436 93 R N -0.015 120.570 120.500 0.142 0.000 2.397 93 R HA -0.022 4.317 4.340 -0.002 0.000 0.213 93 R C -0.034 176.164 176.300 -0.170 0.000 1.102 93 R CA 0.034 55.984 56.100 -0.249 0.000 1.040 93 R CB -1.365 28.308 30.300 -1.045 0.000 0.844 93 R HN 0.359 nan 8.270 nan 0.000 0.478 94 F N 1.875 121.779 119.950 -0.077 0.000 2.506 94 F HA 0.050 4.579 4.527 0.003 0.000 0.351 94 F C 0.346 176.120 175.800 -0.044 0.000 1.136 94 F CA -0.092 57.889 58.000 -0.031 0.000 1.298 94 F CB 0.793 39.779 39.000 -0.023 0.000 1.145 94 F HN -0.063 nan 8.300 nan 0.000 0.593 95 T N 4.049 117.814 114.554 -1.314 0.000 3.143 95 T HA 0.262 4.611 4.350 -0.002 0.000 0.312 95 T C 0.249 174.111 174.700 -1.397 0.000 0.986 95 T CA -1.006 60.479 62.100 -1.026 0.000 1.024 95 T CB 1.454 70.058 68.868 -0.440 0.000 1.030 95 T HN 0.614 nan 8.240 nan 0.000 0.448 96 K N 2.661 122.353 120.400 -1.179 0.000 2.211 96 K HA -0.175 4.144 4.320 -0.002 0.000 0.204 96 K C 1.651 177.970 176.600 -0.470 0.000 1.047 96 K CA 1.464 57.257 56.287 -0.824 0.000 0.935 96 K CB -0.317 31.908 32.500 -0.458 0.000 0.728 96 K HN 0.886 nan 8.250 nan 0.000 0.452 97 E N 1.346 121.326 120.200 -0.366 0.000 2.333 97 E HA -0.135 4.214 4.350 -0.002 0.000 0.198 97 E C 0.862 177.337 176.600 -0.209 0.000 1.007 97 E CA 1.717 57.985 56.400 -0.221 0.000 0.845 97 E CB -0.290 29.305 29.700 -0.176 0.000 0.766 97 E HN 0.529 nan 8.360 nan 0.000 0.507 98 T N -5.072 109.343 114.554 -0.232 0.000 3.092 98 T HA 0.068 4.417 4.350 -0.002 0.000 0.273 98 T C -0.068 174.565 174.700 -0.112 0.000 0.898 98 T CA -0.176 61.804 62.100 -0.201 0.000 0.868 98 T CB -0.327 68.461 68.868 -0.134 0.000 1.228 98 T HN 0.053 nan 8.240 nan 0.000 0.555 99 Y N 1.164 121.214 120.300 -0.417 0.000 3.929 99 Y HA -0.095 4.453 4.550 -0.004 0.000 0.225 99 Y C 0.054 175.989 175.900 0.057 0.000 1.200 99 Y CA 0.136 58.143 58.100 -0.155 0.000 1.791 99 Y CB -2.370 35.805 38.460 -0.475 0.000 1.561 99 Y HN 0.453 nan 8.280 nan 0.000 0.657 100 D N -0.367 120.099 120.400 0.109 0.000 2.198 100 D HA 0.505 5.144 4.640 -0.002 0.000 0.245 100 D C 0.124 176.658 176.300 0.390 0.000 1.079 100 D CA -0.070 54.034 54.000 0.172 0.000 0.854 100 D CB 0.161 41.052 40.800 0.152 0.000 1.148 100 D HN 0.076 nan 8.370 nan 0.000 0.456 101 F N 0.935 120.928 119.950 0.072 0.000 3.028 101 F HA -0.214 4.311 4.527 -0.003 0.000 0.306 101 F C 0.234 175.909 175.800 -0.209 0.000 0.896 101 F CA -0.044 57.823 58.000 -0.222 0.000 1.184 101 F CB -1.478 37.186 39.000 -0.559 0.000 1.213 101 F HN 0.371 nan 8.300 nan 0.000 0.629 102 D N 2.400 122.853 120.400 0.088 0.000 2.398 102 D HA 0.527 5.166 4.640 -0.002 0.000 0.250 102 D C 0.066 176.254 176.300 -0.186 0.000 1.287 102 D CA 0.745 54.740 54.000 -0.008 0.000 0.992 102 D CB 0.169 41.086 40.800 0.196 0.000 1.071 102 D HN 0.450 nan 8.370 nan 0.000 0.514 103 I N 1.224 121.605 120.570 -0.316 0.000 2.763 103 I HA 0.567 4.736 4.170 -0.002 0.000 0.292 103 I C -2.045 173.957 176.117 -0.192 0.000 1.610 103 I CA -0.401 60.715 61.300 -0.308 0.000 1.002 103 I CB 1.353 38.987 38.000 -0.610 0.000 1.416 103 I HN 0.337 nan 8.210 nan 0.000 0.479 104 A N 5.373 128.207 122.820 0.023 0.000 2.609 104 A HA 0.861 5.180 4.320 -0.002 0.000 0.291 104 A C -2.087 175.692 177.584 0.325 0.000 1.096 104 A CA -0.552 51.633 52.037 0.246 0.000 0.684 104 A CB 2.083 21.167 19.000 0.139 0.000 1.282 104 A HN 0.482 nan 8.150 nan 0.000 0.412 105 V N 1.374 121.504 119.914 0.360 0.000 2.525 105 V HA 0.399 4.518 4.120 -0.002 0.000 0.299 105 V C -0.768 175.487 176.094 0.269 0.000 1.034 105 V CA -0.223 62.250 62.300 0.287 0.000 0.863 105 V CB 1.419 33.373 31.823 0.218 0.000 0.999 105 V HN 0.713 nan 8.190 nan 0.000 0.423 106 L N 4.694 126.087 121.223 0.282 0.000 2.265 106 L HA 0.598 4.937 4.340 -0.002 0.000 0.288 106 L C 0.273 177.283 176.870 0.233 0.000 1.058 106 L CA -0.460 54.531 54.840 0.252 0.000 0.809 106 L CB 1.022 43.229 42.059 0.248 0.000 1.179 106 L HN 0.575 nan 8.230 nan 0.000 0.429 107 R N 4.208 124.800 120.500 0.155 0.000 2.221 107 R HA 0.503 4.842 4.340 -0.002 0.000 0.327 107 R C -0.913 175.348 176.300 -0.066 0.000 1.033 107 R CA -0.178 55.875 56.100 -0.078 0.000 0.887 107 R CB 0.410 30.688 30.300 -0.036 0.000 1.057 107 R HN 0.545 nan 8.270 nan 0.000 0.455 108 L N 4.476 125.653 121.223 -0.077 0.000 2.421 108 L HA 0.297 4.636 4.340 -0.002 0.000 0.263 108 L C 1.549 178.471 176.870 0.087 0.000 1.122 108 L CA -0.459 54.380 54.840 -0.001 0.000 0.804 108 L CB 1.087 43.094 42.059 -0.087 0.000 1.150 108 L HN 0.750 nan 8.230 nan 0.000 0.457 109 K N 0.411 120.864 120.400 0.088 0.000 2.137 109 K HA 0.019 4.338 4.320 -0.002 0.000 0.202 109 K C 0.060 176.778 176.600 0.198 0.000 1.052 109 K CA 0.787 57.138 56.287 0.106 0.000 0.961 109 K CB 0.319 32.852 32.500 0.055 0.000 0.741 109 K HN 0.712 nan 8.250 nan 0.000 0.452 110 T N 4.278 118.944 114.554 0.186 0.000 2.779 110 T HA 0.325 4.674 4.350 -0.002 0.000 0.280 110 T C -2.685 171.963 174.700 -0.087 0.000 0.987 110 T CA -1.798 60.388 62.100 0.143 0.000 0.966 110 T CB 1.763 70.737 68.868 0.177 0.000 0.933 110 T HN 0.129 nan 8.240 nan 0.000 0.442 111 P HA 0.174 nan 4.420 nan 0.000 0.267 111 P C -0.323 176.684 177.300 -0.488 0.000 1.200 111 P CA -0.325 62.194 63.100 -0.969 0.000 0.772 111 P CB 0.690 31.717 31.700 -1.123 0.000 0.855 112 I N 2.245 122.478 120.570 -0.561 0.000 2.529 112 I HA 0.074 4.243 4.170 -0.002 0.000 0.284 112 I C 1.136 177.034 176.117 -0.365 0.000 1.082 112 I CA 0.104 61.214 61.300 -0.318 0.000 1.406 112 I CB 0.507 38.399 38.000 -0.180 0.000 1.405 112 I HN 0.345 nan 8.210 nan 0.000 0.548 113 T N 3.556 118.017 114.554 -0.154 0.000 2.832 113 T HA 0.387 4.736 4.350 -0.002 0.000 0.313 113 T C -0.213 174.473 174.700 -0.023 0.000 1.035 113 T CA -0.728 61.245 62.100 -0.211 0.000 0.950 113 T CB -0.255 68.550 68.868 -0.105 0.000 0.984 113 T HN 0.103 nan 8.240 nan 0.000 0.486 114 F N 4.928 124.864 119.950 -0.024 0.000 2.571 114 F HA 0.351 4.876 4.527 -0.002 0.000 0.390 114 F C 1.311 177.104 175.800 -0.011 0.000 1.043 114 F CA -0.584 57.408 58.000 -0.012 0.000 1.164 114 F CB -0.278 38.719 39.000 -0.005 0.000 1.049 114 F HN 0.680 nan 8.300 nan 0.000 0.552 115 R N 3.222 123.831 120.500 0.180 0.000 2.766 115 R HA 0.534 4.873 4.340 -0.002 0.000 0.270 115 R C -0.858 175.469 176.300 0.046 0.000 1.035 115 R CA -1.315 54.838 56.100 0.087 0.000 0.911 115 R CB 0.654 30.985 30.300 0.052 0.000 1.243 115 R HN 0.487 nan 8.270 nan 0.000 0.460 116 M N 1.801 121.411 119.600 0.016 0.000 2.199 116 M HA -0.052 4.427 4.480 -0.002 0.000 0.346 116 M C 0.113 176.395 176.300 -0.032 0.000 1.120 116 M CA 2.096 57.386 55.300 -0.015 0.000 0.932 116 M CB -0.591 31.999 32.600 -0.016 0.000 1.724 116 M HN 0.842 nan 8.290 nan 0.000 0.465 117 N N 0.911 119.565 118.700 -0.077 0.000 2.741 117 N HA -0.144 4.595 4.740 -0.002 0.000 0.251 117 N C -1.522 173.939 175.510 -0.083 0.000 1.112 117 N CA 0.539 53.526 53.050 -0.105 0.000 0.750 117 N CB -0.627 37.820 38.487 -0.067 0.000 1.119 117 N HN 0.452 nan 8.380 nan 0.000 0.561 118 V N -0.386 119.493 119.914 -0.059 0.000 2.671 118 V HA 0.794 4.913 4.120 -0.002 0.000 0.292 118 V C -0.455 175.630 176.094 -0.016 0.000 1.115 118 V CA -0.253 62.049 62.300 0.003 0.000 0.918 118 V CB 1.560 33.441 31.823 0.097 0.000 1.036 118 V HN 0.256 nan 8.190 nan 0.000 0.445 119 A N 6.282 129.027 122.820 -0.126 0.000 2.586 119 A HA 1.013 5.332 4.320 -0.002 0.000 0.291 119 A C -3.388 174.007 177.584 -0.315 0.000 1.062 119 A CA -1.117 50.695 52.037 -0.374 0.000 0.666 119 A CB 2.374 21.240 19.000 -0.222 0.000 1.281 119 A HN 0.498 nan 8.150 nan 0.000 0.421 120 P HA 0.584 nan 4.420 nan 0.000 0.290 120 P C -0.485 176.803 177.300 -0.020 0.000 1.275 120 P CA -0.111 62.865 63.100 -0.206 0.000 0.841 120 P CB 1.918 33.433 31.700 -0.309 0.000 1.042 121 A N 2.192 125.032 122.820 0.033 0.000 2.303 121 A HA 0.482 4.801 4.320 -0.002 0.000 0.317 121 A C 0.108 177.609 177.584 -0.138 0.000 1.149 121 A CA -0.465 51.498 52.037 -0.124 0.000 0.822 121 A CB 0.112 18.932 19.000 -0.300 0.000 1.131 121 A HN 0.630 nan 8.150 nan 0.000 0.493 122 C N 1.867 121.001 119.300 -0.276 0.000 2.601 122 C HA 0.494 4.953 4.460 -0.002 0.000 0.409 122 C C 0.597 175.601 174.990 0.023 0.000 1.293 122 C CA -0.276 58.602 59.018 -0.233 0.000 2.101 122 C CB -0.783 26.559 27.740 -0.663 0.000 2.639 122 C HN 0.726 nan 8.230 nan 0.000 0.592 123 L N 1.931 123.249 121.223 0.158 0.000 2.440 123 L HA 0.524 4.863 4.340 -0.002 0.000 0.262 123 L C 0.456 177.552 176.870 0.376 0.000 1.072 123 L CA 0.112 55.103 54.840 0.253 0.000 0.798 123 L CB 0.220 42.386 42.059 0.178 0.000 1.307 123 L HN 0.634 nan 8.230 nan 0.000 0.475 124 E N 0.114 120.420 120.200 0.177 0.000 2.191 124 E HA 0.196 4.545 4.350 -0.002 0.000 0.274 124 E C 0.531 177.204 176.600 0.122 0.000 0.948 124 E CA -0.502 55.971 56.400 0.120 0.000 0.802 124 E CB 1.658 31.400 29.700 0.071 0.000 1.137 124 E HN 0.512 nan 8.360 nan 0.000 0.397 125 R N 3.494 124.038 120.500 0.074 0.000 2.096 125 R HA -0.215 4.124 4.340 -0.002 0.000 0.240 125 R C 0.871 177.167 176.300 -0.006 0.000 1.139 125 R CA 2.556 58.675 56.100 0.030 0.000 0.952 125 R CB 0.021 30.334 30.300 0.021 0.000 0.854 125 R HN 0.514 nan 8.270 nan 0.000 0.436 126 D N -0.510 119.898 120.400 0.014 0.000 2.083 126 D HA -0.196 4.443 4.640 -0.002 0.000 0.199 126 D C 1.387 177.673 176.300 -0.023 0.000 0.980 126 D CA 1.423 55.416 54.000 -0.012 0.000 0.851 126 D CB -1.002 39.803 40.800 0.010 0.000 0.997 126 D HN 0.357 nan 8.370 nan 0.000 0.449 127 W N 2.191 123.397 121.300 -0.156 0.000 2.290 127 W HA -0.335 4.324 4.660 -0.002 0.000 0.318 127 W C 2.374 178.729 176.519 -0.274 0.000 1.248 127 W CA 3.111 60.325 57.345 -0.219 0.000 1.263 127 W CB -0.555 28.759 29.460 -0.242 0.000 1.147 127 W HN 0.038 nan 8.180 nan 0.000 0.494 128 A N 0.296 122.990 122.820 -0.211 0.000 1.851 128 A HA -0.297 4.022 4.320 -0.002 0.000 0.216 128 A C 1.831 179.131 177.584 -0.473 0.000 1.195 128 A CA 2.227 54.005 52.037 -0.432 0.000 0.622 128 A CB -1.184 17.742 19.000 -0.122 0.000 0.831 128 A HN 0.530 nan 8.150 nan 0.000 0.444 129 E N -0.324 119.687 120.200 -0.315 0.000 2.204 129 E HA -0.110 4.239 4.350 -0.002 0.000 0.195 129 E C 1.465 177.849 176.600 -0.361 0.000 0.990 129 E CA 1.056 57.264 56.400 -0.319 0.000 0.821 129 E CB -0.161 29.405 29.700 -0.224 0.000 0.750 129 E HN 0.496 nan 8.360 nan 0.000 0.477 130 S N 0.211 115.688 115.700 -0.371 0.000 2.768 130 S HA 0.069 4.538 4.470 -0.002 0.000 0.246 130 S C 0.944 175.273 174.600 -0.451 0.000 1.006 130 S CA -0.125 57.864 58.200 -0.350 0.000 1.075 130 S CB -0.662 62.380 63.200 -0.264 0.000 0.786 130 S HN 0.241 nan 8.310 nan 0.000 0.468 131 M N -0.050 119.208 119.600 -0.570 0.000 2.757 131 M HA -0.252 4.227 4.480 -0.002 0.000 0.145 131 M C 1.350 177.039 176.300 -1.018 0.000 0.694 131 M CA 1.720 56.396 55.300 -1.040 0.000 0.517 131 M CB -2.539 29.512 32.600 -0.916 0.000 1.912 131 M HN 0.661 nan 8.290 nan 0.000 0.355 132 T N -3.494 110.710 114.554 -0.584 0.000 3.086 132 T HA 0.223 4.572 4.350 -0.002 0.000 0.250 132 T C 0.504 175.044 174.700 -0.268 0.000 1.074 132 T CA 0.061 61.919 62.100 -0.403 0.000 0.988 132 T CB 0.359 69.039 68.868 -0.314 0.000 0.988 132 T HN 0.487 nan 8.240 nan 0.000 0.530 133 Q N 0.623 120.285 119.800 -0.231 0.000 2.407 133 Q HA 0.319 4.658 4.340 -0.002 0.000 0.214 133 Q C 1.333 177.380 176.000 0.078 0.000 1.043 133 Q CA -0.472 55.310 55.803 -0.035 0.000 0.983 133 Q CB 0.735 29.502 28.738 0.048 0.000 1.211 133 Q HN -0.050 nan 8.270 nan 0.000 0.564 134 K N -0.410 120.045 120.400 0.091 0.000 2.076 134 K HA 0.027 4.346 4.320 -0.002 0.000 0.204 134 K C 0.773 177.460 176.600 0.146 0.000 1.051 134 K CA 1.247 57.595 56.287 0.101 0.000 0.949 134 K CB -0.093 32.435 32.500 0.047 0.000 0.726 134 K HN 0.848 nan 8.250 nan 0.000 0.443 135 T N -2.947 111.676 114.554 0.114 0.000 2.778 135 T HA 0.722 5.071 4.350 -0.002 0.000 0.293 135 T C 0.018 174.688 174.700 -0.050 0.000 1.144 135 T CA -0.668 61.430 62.100 -0.003 0.000 1.010 135 T CB 2.290 71.147 68.868 -0.019 0.000 1.325 135 T HN 0.149 nan 8.240 nan 0.000 0.515 136 G N -0.312 108.361 108.800 -0.211 0.000 2.727 136 G HA2 0.646 4.605 3.960 -0.002 0.000 0.289 136 G HA3 0.646 4.605 3.960 -0.002 0.000 0.289 136 G C -1.696 172.980 174.900 -0.373 0.000 1.418 136 G CA -0.931 43.988 45.100 -0.301 0.000 0.818 136 G HN 0.759 nan 8.290 nan 0.000 0.486 137 I N 0.523 120.831 120.570 -0.437 0.000 2.474 137 I HA 0.597 4.766 4.170 -0.002 0.000 0.294 137 I C -0.448 175.476 176.117 -0.322 0.000 1.005 137 I CA -1.046 60.102 61.300 -0.254 0.000 1.113 137 I CB 1.143 39.129 38.000 -0.024 0.000 1.289 137 I HN 0.303 nan 8.210 nan 0.000 0.436 138 V N 5.723 125.551 119.914 -0.144 0.000 2.735 138 V HA 0.824 4.943 4.120 -0.002 0.000 0.310 138 V C -0.393 175.716 176.094 0.024 0.000 1.061 138 V CA -0.094 62.202 62.300 -0.006 0.000 0.913 138 V CB 2.145 34.049 31.823 0.135 0.000 1.005 138 V HN 1.008 nan 8.190 nan 0.000 0.428 139 S N 3.971 119.696 115.700 0.041 0.000 2.588 139 S HA 1.039 5.508 4.470 -0.002 0.000 0.275 139 S C -0.412 174.157 174.600 -0.053 0.000 1.130 139 S CA -0.098 58.087 58.200 -0.025 0.000 0.855 139 S CB 1.859 65.029 63.200 -0.049 0.000 1.116 139 S HN 2.043 nan 8.310 nan 0.000 0.472 140 G N -0.221 108.481 108.800 -0.164 0.000 2.349 140 G HA2 0.482 4.441 3.960 -0.002 0.000 0.294 140 G HA3 0.482 4.441 3.960 -0.002 0.000 0.294 140 G C -1.200 173.506 174.900 -0.324 0.000 1.380 140 G CA -0.723 44.262 45.100 -0.192 0.000 0.811 140 G HN 0.536 nan 8.290 nan 0.000 0.519 141 F N 1.290 121.255 119.950 0.025 0.000 2.695 141 F HA 0.368 4.894 4.527 -0.002 0.000 0.303 141 F C 1.992 177.813 175.800 0.035 0.000 1.091 141 F CA 0.043 58.056 58.000 0.022 0.000 1.300 141 F CB 0.535 39.542 39.000 0.011 0.000 1.071 141 F HN 0.643 nan 8.300 nan 0.000 0.578 142 G N 0.519 109.417 108.800 0.162 0.000 2.720 142 G HA2 0.092 4.051 3.960 -0.002 0.000 0.237 142 G HA3 0.092 4.051 3.960 -0.002 0.000 0.237 142 G C 0.086 175.052 174.900 0.111 0.000 1.239 142 G CA -0.506 44.672 45.100 0.131 0.000 0.847 142 G HN 0.065 nan 8.290 nan 0.000 0.593 143 R N -1.169 119.392 120.500 0.102 0.000 2.705 143 R HA 0.065 4.404 4.340 -0.002 0.000 0.264 143 R C 1.723 178.077 176.300 0.090 0.000 0.988 143 R CA 1.308 57.464 56.100 0.093 0.000 1.103 143 R CB 0.218 30.567 30.300 0.081 0.000 0.950 143 R HN 0.688 nan 8.270 nan 0.000 0.427 144 T N -1.657 112.959 114.554 0.104 0.000 3.132 144 T HA 0.269 4.618 4.350 -0.002 0.000 0.274 144 T C -0.149 174.659 174.700 0.180 0.000 1.011 144 T CA -0.280 61.886 62.100 0.111 0.000 0.899 144 T CB -0.205 68.718 68.868 0.092 0.000 1.089 144 T HN 0.695 nan 8.240 nan 0.000 0.543 148 K N 1.754 122.131 120.400 -0.038 0.000 2.242 148 K HA 0.225 4.544 4.320 -0.002 0.000 0.200 148 K C 1.396 178.049 176.600 0.089 0.000 1.050 148 K CA 0.720 57.029 56.287 0.036 0.000 0.981 148 K CB 0.341 32.873 32.500 0.053 0.000 0.795 148 K HN 0.174 nan 8.250 nan 0.000 0.477 149 G N 2.477 111.364 108.800 0.145 0.000 2.597 149 G HA2 -0.107 3.853 3.960 -0.002 0.000 0.283 149 G HA3 -0.107 3.853 3.960 -0.002 0.000 0.283 149 G C 0.035 174.990 174.900 0.092 0.000 1.319 149 G CA -0.235 44.945 45.100 0.134 0.000 1.054 149 G HN 0.310 nan 8.290 nan 0.000 0.583 150 R N -1.320 119.229 120.500 0.082 0.000 2.691 150 R HA 0.543 4.882 4.340 -0.002 0.000 0.259 150 R C -0.231 176.117 176.300 0.081 0.000 1.048 150 R CA -0.881 55.263 56.100 0.072 0.000 1.086 150 R CB 0.631 30.967 30.300 0.059 0.000 1.166 150 R HN 0.357 nan 8.270 nan 0.000 0.526 151 Q N 1.310 121.159 119.800 0.082 0.000 2.286 151 Q HA 0.006 4.345 4.340 -0.002 0.000 0.290 151 Q C -0.402 175.661 176.000 0.103 0.000 1.049 151 Q CA 0.537 56.399 55.803 0.098 0.000 0.923 151 Q CB 0.782 29.574 28.738 0.091 0.000 1.183 151 Q HN 0.620 nan 8.270 nan 0.000 0.383 152 S N 2.034 117.814 115.700 0.133 0.000 2.593 152 S HA 0.115 4.584 4.470 -0.002 0.000 0.269 152 S C 0.714 175.423 174.600 0.181 0.000 1.334 152 S CA 0.260 58.545 58.200 0.142 0.000 1.015 152 S CB 0.867 64.152 63.200 0.142 0.000 0.912 152 S HN 0.808 nan 8.310 nan 0.000 0.541 153 T N 2.561 117.206 114.554 0.152 0.000 3.001 153 T HA 0.296 4.645 4.350 -0.002 0.000 0.251 153 T C 0.168 174.998 174.700 0.216 0.000 1.040 153 T CA -0.038 62.142 62.100 0.133 0.000 0.985 153 T CB -0.069 68.838 68.868 0.065 0.000 1.011 153 T HN 0.408 nan 8.240 nan 0.000 0.509 154 R N 1.513 122.151 120.500 0.232 0.000 2.562 154 R HA 0.453 4.792 4.340 -0.002 0.000 0.298 154 R C -0.982 175.390 176.300 0.120 0.000 0.961 154 R CA -0.907 55.314 56.100 0.202 0.000 0.881 154 R CB 1.547 31.896 30.300 0.082 0.000 1.159 154 R HN 0.247 nan 8.270 nan 0.000 0.450 155 L N 3.751 124.942 121.223 -0.053 0.000 2.360 155 L HA 0.230 4.569 4.340 -0.002 0.000 0.276 155 L C -0.048 176.639 176.870 -0.306 0.000 1.121 155 L CA 0.527 54.981 54.840 -0.643 0.000 0.845 155 L CB 0.217 41.782 42.059 -0.824 0.000 1.143 155 L HN 0.537 nan 8.230 nan 0.000 0.452 156 K N 4.479 124.716 120.400 -0.273 0.000 2.400 156 K HA 0.758 5.077 4.320 -0.002 0.000 0.246 156 K C -1.267 175.259 176.600 -0.123 0.000 0.995 156 K CA -1.006 55.194 56.287 -0.145 0.000 0.840 156 K CB 1.958 34.413 32.500 -0.075 0.000 1.293 156 K HN 0.639 nan 8.250 nan 0.000 0.445 157 M N 0.700 120.254 119.600 -0.077 0.000 2.465 157 M HA 0.552 5.031 4.480 -0.002 0.000 0.316 157 M C -1.280 175.008 176.300 -0.021 0.000 1.121 157 M CA -0.878 54.393 55.300 -0.048 0.000 0.934 157 M CB 2.053 34.626 32.600 -0.046 0.000 1.692 157 M HN 0.652 nan 8.290 nan 0.000 0.444 158 L N 1.945 123.162 121.223 -0.009 0.000 2.406 158 L HA 0.535 4.874 4.340 -0.002 0.000 0.272 158 L C -0.961 175.902 176.870 -0.012 0.000 0.980 158 L CA -0.377 54.465 54.840 0.003 0.000 0.831 158 L CB 1.978 44.051 42.059 0.024 0.000 1.253 158 L HN 1.006 nan 8.230 nan 0.000 0.406 159 E N 4.410 124.605 120.200 -0.007 0.000 2.217 159 E HA 0.341 4.690 4.350 -0.002 0.000 0.279 159 E C -1.065 175.519 176.600 -0.026 0.000 1.068 159 E CA -0.529 55.858 56.400 -0.022 0.000 0.882 159 E CB 1.011 30.711 29.700 0.000 0.000 1.039 159 E HN 0.449 nan 8.360 nan 0.000 0.418 160 V N 3.187 123.058 119.914 -0.071 0.000 2.495 160 V HA 0.648 4.767 4.120 -0.002 0.000 0.298 160 V C -2.462 173.567 176.094 -0.108 0.000 1.031 160 V CA -2.439 59.830 62.300 -0.052 0.000 0.871 160 V CB 1.311 33.121 31.823 -0.021 0.000 0.988 160 V HN 0.593 nan 8.190 nan 0.000 0.432 161 P HA 0.328 nan 4.420 nan 0.000 0.279 161 P C -1.086 176.150 177.300 -0.105 0.000 1.252 161 P CA -0.256 62.809 63.100 -0.059 0.000 0.811 161 P CB 0.825 32.528 31.700 0.006 0.000 1.035 162 Y N -0.183 120.098 120.300 -0.032 0.000 2.379 162 Y HA 0.183 4.732 4.550 -0.002 0.000 0.337 162 Y C 0.881 176.704 175.900 -0.127 0.000 1.238 162 Y CA 0.344 58.401 58.100 -0.072 0.000 1.405 162 Y CB 0.603 38.988 38.460 -0.125 0.000 1.310 162 Y HN 0.025 nan 8.280 nan 0.000 0.569 163 V N 2.607 122.526 119.914 0.009 0.000 2.459 163 V HA 0.099 4.218 4.120 -0.002 0.000 0.295 163 V C -0.587 175.446 176.094 -0.101 0.000 1.029 163 V CA -1.263 60.917 62.300 -0.200 0.000 0.874 163 V CB 1.626 33.110 31.823 -0.566 0.000 0.985 163 V HN 0.740 nan 8.190 nan 0.000 0.438 164 D N 3.264 123.612 120.400 -0.087 0.000 2.520 164 D HA -0.019 4.620 4.640 -0.002 0.000 0.243 164 D C 1.328 177.605 176.300 -0.038 0.000 1.160 164 D CA 0.231 54.200 54.000 -0.051 0.000 0.877 164 D CB 0.701 41.485 40.800 -0.025 0.000 1.150 164 D HN 0.495 nan 8.370 nan 0.000 0.494 165 R N 3.579 124.056 120.500 -0.037 0.000 2.133 165 R HA -0.281 4.058 4.340 -0.002 0.000 0.245 165 R C 1.499 177.804 176.300 0.008 0.000 1.137 165 R CA 2.291 58.382 56.100 -0.014 0.000 0.947 165 R CB -0.278 30.004 30.300 -0.030 0.000 0.865 165 R HN 0.595 nan 8.270 nan 0.000 0.437 166 N N -0.168 118.534 118.700 0.003 0.000 2.025 166 N HA -0.153 4.586 4.740 -0.002 0.000 0.194 166 N C 1.839 177.374 175.510 0.041 0.000 1.044 166 N CA 2.018 55.078 53.050 0.018 0.000 0.851 166 N CB -0.648 37.845 38.487 0.009 0.000 1.036 166 N HN 0.217 nan 8.380 nan 0.000 0.422 167 S N 0.997 116.725 115.700 0.046 0.000 2.374 167 S HA -0.204 4.265 4.470 -0.002 0.000 0.227 167 S C 2.331 177.018 174.600 0.144 0.000 1.037 167 S CA 1.194 59.451 58.200 0.095 0.000 1.024 167 S CB -0.849 62.413 63.200 0.104 0.000 0.861 167 S HN 0.549 nan 8.310 nan 0.000 0.456 168 c N 2.516 121.173 118.600 0.094 0.000 2.359 168 c HA -0.178 4.391 4.570 -0.002 0.000 0.277 168 c C 2.555 176.723 174.090 0.130 0.000 1.192 168 c CA 1.412 57.809 56.329 0.114 0.000 1.759 168 c CB -1.246 41.289 42.510 0.041 0.000 2.038 168 c HN 0.573 nan 8.230 nan 0.000 0.448 169 K N 0.019 120.472 120.400 0.089 0.000 2.113 169 K HA -0.153 4.166 4.320 -0.002 0.000 0.208 169 K C 1.936 178.581 176.600 0.075 0.000 1.047 169 K CA 1.583 57.920 56.287 0.084 0.000 0.928 169 K CB -0.324 32.212 32.500 0.060 0.000 0.716 169 K HN 0.591 nan 8.250 nan 0.000 0.446 170 L N 0.686 121.951 121.223 0.071 0.000 2.044 170 L HA -0.148 4.191 4.340 -0.002 0.000 0.205 170 L C 2.724 179.624 176.870 0.050 0.000 1.075 170 L CA 1.286 56.157 54.840 0.051 0.000 0.747 170 L CB -0.547 41.539 42.059 0.046 0.000 0.903 170 L HN 0.258 nan 8.230 nan 0.000 0.435 171 S N -1.312 114.440 115.700 0.087 0.000 2.419 171 S HA -0.110 4.359 4.470 -0.002 0.000 0.233 171 S C 1.452 176.076 174.600 0.040 0.000 1.016 171 S CA 0.737 58.968 58.200 0.052 0.000 0.974 171 S CB -0.268 62.982 63.200 0.084 0.000 0.786 171 S HN 0.331 nan 8.310 nan 0.000 0.492 172 S N 0.044 115.798 115.700 0.090 0.000 2.634 172 S HA 0.410 4.879 4.470 -0.002 0.000 0.254 172 S C 0.560 175.166 174.600 0.010 0.000 1.299 172 S CA -0.036 58.230 58.200 0.109 0.000 0.974 172 S CB 0.720 64.044 63.200 0.207 0.000 1.001 172 S HN 0.467 nan 8.310 nan 0.000 0.584 173 S N -0.113 115.548 115.700 -0.065 0.000 2.960 173 S HA 0.406 4.875 4.470 -0.002 0.000 0.256 173 S C -1.155 173.053 174.600 -0.653 0.000 1.017 173 S CA -0.345 57.635 58.200 -0.366 0.000 1.144 173 S CB 0.065 62.950 63.200 -0.525 0.000 1.109 173 S HN 0.499 nan 8.310 nan 0.000 0.638 174 F N 0.963 120.954 119.950 0.068 0.000 2.613 174 F HA 0.533 5.058 4.527 -0.003 0.000 0.314 174 F C -0.404 175.448 175.800 0.087 0.000 1.075 174 F CA -1.537 56.478 58.000 0.026 0.000 0.945 174 F CB 0.652 39.600 39.000 -0.087 0.000 1.310 174 F HN -0.128 nan 8.300 nan 0.000 0.467 175 I N 4.297 125.028 120.570 0.268 0.000 2.494 175 I HA 0.041 4.210 4.170 -0.002 0.000 0.289 175 I C 0.061 176.309 176.117 0.219 0.000 1.106 175 I CA 0.019 61.426 61.300 0.179 0.000 1.369 175 I CB -0.331 37.735 38.000 0.110 0.000 1.410 175 I HN 0.259 nan 8.210 nan 0.000 0.523 176 I N 7.097 127.795 120.570 0.213 0.000 2.293 176 I HA 0.013 4.182 4.170 -0.002 0.000 0.299 176 I C 1.403 177.596 176.117 0.127 0.000 1.153 176 I CA -0.023 61.406 61.300 0.214 0.000 1.302 176 I CB -0.646 37.450 38.000 0.161 0.000 1.460 176 I HN 0.569 nan 8.210 nan 0.000 0.552 177 T N 3.129 117.750 114.554 0.113 0.000 2.734 177 T HA 0.008 4.357 4.350 -0.002 0.000 0.314 177 T C 1.234 175.935 174.700 0.000 0.000 1.057 177 T CA -0.235 61.885 62.100 0.034 0.000 1.047 177 T CB 0.607 69.467 68.868 -0.014 0.000 0.991 177 T HN 0.531 nan 8.240 nan 0.000 0.540 178 Q N 0.790 120.558 119.800 -0.053 0.000 2.291 178 Q HA -0.038 4.301 4.340 -0.002 0.000 0.206 178 Q C 1.880 177.812 176.000 -0.113 0.000 0.976 178 Q CA 1.257 57.014 55.803 -0.076 0.000 0.875 178 Q CB -0.426 28.251 28.738 -0.101 0.000 0.927 178 Q HN 0.592 nan 8.270 nan 0.000 0.450 179 N N 0.189 118.789 118.700 -0.168 0.000 2.459 179 N HA 0.015 4.754 4.740 -0.002 0.000 0.181 179 N C 0.504 176.047 175.510 0.054 0.000 1.046 179 N CA 0.775 53.731 53.050 -0.155 0.000 0.904 179 N CB 0.016 38.327 38.487 -0.293 0.000 0.964 179 N HN 0.506 nan 8.380 nan 0.000 0.444 180 M N -0.857 118.786 119.600 0.070 0.000 2.849 180 M HA 0.621 5.100 4.480 -0.002 0.000 0.299 180 M C -0.798 175.601 176.300 0.165 0.000 1.223 180 M CA -1.064 54.289 55.300 0.089 0.000 0.856 180 M CB 1.994 34.646 32.600 0.087 0.000 1.680 180 M HN -0.103 nan 8.290 nan 0.000 0.506 181 F N -1.446 118.491 119.950 -0.023 0.000 2.713 181 F HA 0.721 5.248 4.527 -0.001 0.000 0.311 181 F C -2.160 173.627 175.800 -0.022 0.000 1.141 181 F CA -1.628 56.357 58.000 -0.025 0.000 0.939 181 F CB 0.746 39.738 39.000 -0.013 0.000 1.325 181 F HN 0.707 nan 8.300 nan 0.000 0.453 182 c N 2.631 121.469 118.600 0.397 0.000 2.358 182 c HA 0.986 5.555 4.570 -0.002 0.000 0.342 182 c C -0.019 174.225 174.090 0.257 0.000 1.234 182 c CA 0.357 56.794 56.329 0.179 0.000 1.969 182 c CB 0.153 42.645 42.510 -0.029 0.000 2.346 182 c HN 1.120 nan 8.230 nan 0.000 0.525 183 A N 2.670 125.586 122.820 0.160 0.000 2.532 183 A HA 0.874 5.193 4.320 -0.002 0.000 0.296 183 A C -0.181 177.491 177.584 0.146 0.000 1.058 183 A CA 0.421 52.504 52.037 0.076 0.000 0.729 183 A CB 0.847 19.805 19.000 -0.071 0.000 1.285 183 A HN 1.955 nan 8.150 nan 0.000 0.396 184 G N 0.393 109.227 108.800 0.056 0.000 2.249 184 G HA2 0.411 4.370 3.960 -0.002 0.000 0.089 184 G HA3 0.411 4.370 3.960 -0.002 0.000 0.089 184 G C 1.226 176.243 174.900 0.195 0.000 1.206 184 G CA 1.053 46.247 45.100 0.157 0.000 1.190 184 G HN 2.258 nan 8.290 nan 0.000 0.454 185 T N -0.217 114.330 114.554 -0.011 0.000 3.012 185 T HA -0.342 4.007 4.350 -0.002 0.000 0.243 185 T C 1.169 175.873 174.700 0.007 0.000 1.045 185 T CA 2.437 64.531 62.100 -0.010 0.000 1.158 185 T CB -1.034 67.834 68.868 0.001 0.000 0.802 185 T HN 0.710 nan 8.240 nan 0.000 0.506 186 K N 2.266 122.682 120.400 0.028 0.000 2.511 186 K HA 0.023 4.342 4.320 -0.002 0.000 0.280 186 K C 0.482 177.103 176.600 0.035 0.000 1.008 186 K CA 0.276 56.584 56.287 0.035 0.000 1.050 186 K CB 0.199 32.726 32.500 0.046 0.000 0.889 186 K HN 0.536 nan 8.250 nan 0.000 0.484 187 Q N 3.610 123.431 119.800 0.036 0.000 3.027 187 Q HA 0.034 4.373 4.340 -0.002 0.000 0.260 187 Q C -0.828 175.202 176.000 0.049 0.000 1.379 187 Q CA 0.425 56.252 55.803 0.040 0.000 1.038 187 Q CB 0.177 28.945 28.738 0.051 0.000 1.578 187 Q HN 0.432 nan 8.270 nan 0.000 0.571 188 E N 1.708 121.939 120.200 0.051 0.000 2.278 188 E HA 0.403 4.752 4.350 -0.002 0.000 0.272 188 E C -1.476 175.165 176.600 0.067 0.000 0.890 188 E CA -0.555 55.879 56.400 0.057 0.000 0.770 188 E CB 1.921 31.653 29.700 0.054 0.000 1.212 188 E HN 0.268 nan 8.360 nan 0.000 0.415 189 D N 0.952 121.392 120.400 0.067 0.000 3.020 189 D HA 0.242 4.881 4.640 -0.002 0.000 0.268 189 D C -1.282 175.055 176.300 0.061 0.000 1.078 189 D CA -0.296 53.751 54.000 0.077 0.000 0.725 189 D CB 0.705 41.543 40.800 0.063 0.000 1.639 189 D HN 0.495 nan 8.370 nan 0.000 0.455 190 A N 0.766 123.625 122.820 0.065 0.000 2.433 190 A HA 0.544 4.863 4.320 -0.002 0.000 0.250 190 A C 0.652 178.253 177.584 0.027 0.000 1.113 190 A CA 0.460 52.525 52.037 0.047 0.000 0.794 190 A CB 0.135 19.153 19.000 0.030 0.000 1.067 190 A HN 0.988 nan 8.150 nan 0.000 0.510 191 c N -2.199 116.425 118.600 0.040 0.000 3.166 191 c HA 0.454 5.023 4.570 -0.002 0.000 0.377 191 c C -0.621 173.510 174.090 0.068 0.000 2.575 191 c CA -0.554 55.802 56.329 0.044 0.000 1.180 191 c CB -0.159 42.378 42.510 0.046 0.000 2.963 191 c HN 0.950 nan 8.230 nan 0.000 0.427 192 Q N 0.506 120.350 119.800 0.074 0.000 2.326 192 Q HA 0.312 4.651 4.340 -0.002 0.000 0.314 192 Q C 1.140 177.210 176.000 0.117 0.000 1.091 192 Q CA 1.423 57.283 55.803 0.096 0.000 0.974 192 Q CB 0.040 28.830 28.738 0.087 0.000 1.220 192 Q HN 1.445 nan 8.270 nan 0.000 0.398 193 G N 2.501 111.386 108.800 0.143 0.000 2.212 193 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.267 193 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.267 193 G C 0.320 175.306 174.900 0.143 0.000 1.002 193 G CA 0.502 45.698 45.100 0.160 0.000 0.729 193 G HN 0.777 nan 8.290 nan 0.000 0.517 194 D N -0.136 120.341 120.400 0.128 0.000 2.379 194 D HA 0.169 4.808 4.640 -0.002 0.000 0.208 194 D C 1.514 177.879 176.300 0.110 0.000 1.065 194 D CA 0.536 54.601 54.000 0.108 0.000 0.848 194 D CB 0.157 41.008 40.800 0.084 0.000 0.949 194 D HN 0.383 nan 8.370 nan 0.000 0.509 195 S N -0.954 114.830 115.700 0.141 0.000 2.563 195 S HA 0.288 4.757 4.470 -0.002 0.000 0.269 195 S C 1.614 176.266 174.600 0.087 0.000 1.364 195 S CA 0.667 58.967 58.200 0.166 0.000 1.010 195 S CB 0.791 64.157 63.200 0.276 0.000 0.877 195 S HN 0.427 nan 8.310 nan 0.000 0.549 196 G N 0.497 109.343 108.800 0.078 0.000 2.382 196 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.259 196 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.259 196 G C 0.603 175.558 174.900 0.092 0.000 1.009 196 G CA 0.500 45.629 45.100 0.048 0.000 0.625 196 G HN 1.239 nan 8.290 nan 0.000 0.541 197 G N 1.389 110.252 108.800 0.106 0.000 2.825 197 G HA2 0.377 4.336 3.960 -0.002 0.000 0.241 197 G HA3 0.377 4.336 3.960 -0.002 0.000 0.241 197 G C -1.642 173.356 174.900 0.163 0.000 1.239 197 G CA 0.462 45.637 45.100 0.126 0.000 0.859 197 G HN 0.565 nan 8.290 nan 0.000 0.598 198 P HA 0.203 nan 4.420 nan 0.000 0.296 198 P C -1.186 176.224 177.300 0.183 0.000 1.301 198 P CA -0.387 62.824 63.100 0.185 0.000 0.862 198 P CB 1.739 33.568 31.700 0.215 0.000 1.046 199 H N 3.135 122.253 119.070 0.080 0.000 2.708 199 H HA 0.425 4.980 4.556 -0.001 0.000 0.320 199 H C -1.206 174.129 175.328 0.012 0.000 0.991 199 H CA -0.612 55.438 56.048 0.004 0.000 1.243 199 H CB 1.236 30.936 29.762 -0.103 0.000 1.446 199 H HN 0.207 nan 8.280 nan 0.000 0.502 200 V N 2.827 122.646 119.914 -0.160 0.000 2.815 200 V HA 0.674 4.793 4.120 -0.002 0.000 0.314 200 V C -0.198 175.899 176.094 0.005 0.000 1.064 200 V CA -0.709 61.558 62.300 -0.054 0.000 0.952 200 V CB 1.859 33.529 31.823 -0.255 0.000 1.020 200 V HN 0.708 nan 8.190 nan 0.000 0.439 201 T N 3.515 118.157 114.554 0.145 0.000 2.824 201 T HA 0.510 4.859 4.350 -0.002 0.000 0.282 201 T C -0.349 174.433 174.700 0.137 0.000 0.993 201 T CA -0.463 61.728 62.100 0.152 0.000 0.967 201 T CB 1.316 70.300 68.868 0.193 0.000 0.960 201 T HN 0.957 nan 8.240 nan 0.000 0.441 202 R N 2.812 123.308 120.500 -0.006 0.000 2.297 202 R HA 0.530 4.869 4.340 -0.002 0.000 0.308 202 R C -1.505 174.800 176.300 0.009 0.000 1.029 202 R CA -0.459 55.468 56.100 -0.288 0.000 0.929 202 R CB 0.425 30.384 30.300 -0.569 0.000 1.046 202 R HN 0.589 nan 8.270 nan 0.000 0.461 203 F N 5.130 125.046 119.950 -0.056 0.000 2.902 203 F HA 0.268 4.794 4.527 -0.002 0.000 0.368 203 F C -0.685 175.160 175.800 0.074 0.000 1.202 203 F CA -0.518 57.509 58.000 0.046 0.000 1.109 203 F CB 0.677 39.760 39.000 0.139 0.000 1.418 203 F HN 0.798 nan 8.300 nan 0.000 0.527 204 K N 4.672 124.848 120.400 -0.374 0.000 3.218 204 K HA -0.209 4.110 4.320 -0.002 0.000 0.276 204 K C -0.199 176.343 176.600 -0.097 0.000 1.173 204 K CA 0.988 57.124 56.287 -0.252 0.000 0.812 204 K CB -1.063 31.312 32.500 -0.209 0.000 1.275 204 K HN 0.930 nan 8.250 nan 0.000 0.504 205 D N -2.329 117.989 120.400 -0.136 0.000 2.911 205 D HA -0.122 4.517 4.640 -0.002 0.000 0.199 205 D C -0.354 175.906 176.300 -0.066 0.000 1.041 205 D CA 1.898 55.843 54.000 -0.092 0.000 1.013 205 D CB -0.805 39.995 40.800 -0.000 0.000 1.093 205 D HN 0.374 nan 8.370 nan 0.000 0.431 206 T N 0.611 115.116 114.554 -0.082 0.000 2.797 206 T HA 0.492 4.841 4.350 -0.002 0.000 0.279 206 T C -0.242 174.342 174.700 -0.193 0.000 0.991 206 T CA -0.375 61.703 62.100 -0.037 0.000 0.979 206 T CB 1.132 70.015 68.868 0.025 0.000 0.943 206 T HN -0.084 nan 8.240 nan 0.000 0.444 207 Y N 1.751 121.920 120.300 -0.218 0.000 2.352 207 Y HA 0.623 5.172 4.550 -0.002 0.000 0.326 207 Y C -0.212 175.351 175.900 -0.561 0.000 1.166 207 Y CA -1.038 56.864 58.100 -0.331 0.000 1.182 207 Y CB 0.871 38.904 38.460 -0.712 0.000 1.216 207 Y HN 0.535 nan 8.280 nan 0.000 0.474 208 F N 0.204 120.140 119.950 -0.024 0.000 2.551 208 F HA 0.471 4.997 4.527 -0.002 0.000 0.316 208 F C -0.587 175.204 175.800 -0.015 0.000 1.089 208 F CA -1.372 56.633 58.000 0.009 0.000 0.915 208 F CB 1.507 40.580 39.000 0.122 0.000 1.186 208 F HN 0.013 nan 8.300 nan 0.000 0.456 209 V N 1.839 121.846 119.914 0.156 0.000 2.377 209 V HA 0.071 4.190 4.120 -0.002 0.000 0.254 209 V C 0.655 176.887 176.094 0.229 0.000 1.060 209 V CA 0.187 62.568 62.300 0.135 0.000 1.068 209 V CB -0.402 31.498 31.823 0.130 0.000 1.113 209 V HN 0.912 nan 8.190 nan 0.000 0.484 210 T N 0.595 115.321 114.554 0.286 0.000 3.258 210 T HA 0.607 4.956 4.350 -0.002 0.000 0.263 210 T C 0.478 175.420 174.700 0.404 0.000 0.983 210 T CA 0.086 62.386 62.100 0.332 0.000 0.907 210 T CB 0.129 69.210 68.868 0.354 0.000 1.096 210 T HN 1.238 nan 8.240 nan 0.000 0.556 211 G N 0.798 109.795 108.800 0.328 0.000 2.318 211 G HA2 0.338 4.297 3.960 -0.002 0.000 0.302 211 G HA3 0.338 4.297 3.960 -0.002 0.000 0.302 211 G C -1.373 173.657 174.900 0.217 0.000 1.633 211 G CA -1.194 44.047 45.100 0.235 0.000 0.965 211 G HN 0.395 nan 8.290 nan 0.000 0.698 212 I N 0.444 121.113 120.570 0.164 0.000 2.525 212 I HA 0.439 4.608 4.170 -0.002 0.000 0.301 212 I C 0.628 176.845 176.117 0.167 0.000 0.992 212 I CA -1.302 60.097 61.300 0.165 0.000 1.162 212 I CB 2.063 40.127 38.000 0.108 0.000 1.332 212 I HN 0.272 nan 8.210 nan 0.000 0.458 213 V N 4.710 124.722 119.914 0.164 0.000 2.415 213 V HA 0.020 4.139 4.120 -0.002 0.000 0.267 213 V C 0.738 176.852 176.094 0.033 0.000 1.042 213 V CA 0.608 62.935 62.300 0.046 0.000 1.000 213 V CB 0.571 32.448 31.823 0.089 0.000 1.015 213 V HN 0.932 nan 8.190 nan 0.000 0.478 214 S N 5.360 120.989 115.700 -0.117 0.000 2.738 214 S HA 0.362 4.831 4.470 -0.002 0.000 0.216 214 S C 0.125 174.816 174.600 0.152 0.000 0.968 214 S CA 0.097 58.357 58.200 0.100 0.000 0.879 214 S CB 0.432 63.698 63.200 0.111 0.000 0.837 214 S HN 0.857 nan 8.310 nan 0.000 0.622 215 W N -0.635 120.527 121.300 -0.229 0.000 2.803 215 W HA 0.622 5.286 4.660 0.006 0.000 0.424 215 W C -0.525 175.842 176.519 -0.253 0.000 1.092 215 W CA -0.480 56.706 57.345 -0.264 0.000 1.184 215 W CB 0.291 29.487 29.460 -0.441 0.000 1.470 215 W HN 0.565 nan 8.180 nan 0.000 0.598 216 G N 0.106 109.013 108.800 0.178 0.000 2.387 216 G HA2 0.357 4.316 3.960 -0.002 0.000 0.294 216 G HA3 0.357 4.316 3.960 -0.002 0.000 0.294 216 G C -2.068 172.950 174.900 0.198 0.000 1.509 216 G CA -0.978 44.169 45.100 0.078 0.000 0.806 216 G HN 0.399 nan 8.290 nan 0.000 0.546 217 E N 0.677 120.985 120.200 0.180 0.000 1.932 217 E HA 0.474 4.823 4.350 -0.002 0.000 0.259 217 E C 0.793 177.429 176.600 0.059 0.000 1.099 217 E CA 0.656 57.144 56.400 0.147 0.000 0.970 217 E CB 0.637 30.433 29.700 0.161 0.000 1.143 217 E HN 1.496 nan 8.360 nan 0.000 0.441 221 A N 2.066 124.878 122.820 -0.015 0.000 3.172 221 A HA -0.219 4.100 4.320 -0.002 0.000 0.263 221 A C 1.170 178.735 177.584 -0.033 0.000 1.215 221 A CA 1.875 53.905 52.037 -0.012 0.000 1.065 221 A CB -1.489 17.508 19.000 -0.005 0.000 1.148 221 A HN 0.907 nan 8.150 nan 0.000 0.904 222 R N -1.392 119.082 120.500 -0.043 0.000 2.964 222 R HA 0.267 4.606 4.340 -0.002 0.000 0.135 222 R C 2.071 178.323 176.300 -0.080 0.000 0.647 222 R CA 0.793 56.861 56.100 -0.055 0.000 1.585 222 R CB -0.583 29.688 30.300 -0.047 0.000 0.525 222 R HN 1.470 nan 8.270 nan 0.000 0.579 223 G N 0.301 108.985 108.800 -0.193 0.000 2.763 223 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.241 223 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.241 223 G C 0.219 174.912 174.900 -0.345 0.000 1.015 223 G CA 1.685 46.648 45.100 -0.229 0.000 0.724 223 G HN 0.289 nan 8.290 nan 0.000 0.618 224 K N -0.602 119.615 120.400 -0.304 0.000 2.123 224 K HA 0.740 5.059 4.320 -0.002 0.000 0.248 224 K C -0.280 176.095 176.600 -0.375 0.000 0.969 224 K CA -0.699 55.427 56.287 -0.267 0.000 0.882 224 K CB 0.756 33.196 32.500 -0.100 0.000 1.080 224 K HN 0.209 nan 8.250 nan 0.000 0.441 225 Y N -1.364 118.922 120.300 -0.022 0.000 2.876 225 Y HA 0.648 5.197 4.550 -0.002 0.000 0.318 225 Y C 0.570 176.407 175.900 -0.106 0.000 1.275 225 Y CA -1.122 56.956 58.100 -0.037 0.000 1.144 225 Y CB 1.259 39.706 38.460 -0.021 0.000 1.376 225 Y HN 0.557 nan 8.280 nan 0.000 0.589 226 G N 1.258 110.109 108.800 0.086 0.000 2.574 226 G HA2 0.563 4.522 3.960 -0.002 0.000 0.306 226 G HA3 0.563 4.522 3.960 -0.002 0.000 0.306 226 G C -1.279 173.339 174.900 -0.471 0.000 1.334 226 G CA -0.491 44.479 45.100 -0.216 0.000 0.954 226 G HN 0.289 nan 8.290 nan 0.000 0.500 227 I N 1.968 122.039 120.570 -0.832 0.000 2.441 227 I HA 0.323 4.492 4.170 -0.002 0.000 0.287 227 I C -0.642 174.830 176.117 -1.074 0.000 1.049 227 I CA -1.225 59.458 61.300 -1.027 0.000 1.381 227 I CB 0.057 36.888 38.000 -1.949 0.000 1.409 227 I HN 0.328 nan 8.210 nan 0.000 0.523 228 Y N 2.741 122.572 120.300 -0.781 0.000 2.429 228 Y HA 0.328 4.878 4.550 -0.000 0.000 0.342 228 Y C 0.888 176.410 175.900 -0.631 0.000 1.004 228 Y CA -0.867 56.757 58.100 -0.793 0.000 1.075 228 Y CB 1.553 39.226 38.460 -1.311 0.000 1.214 228 Y HN 0.433 nan 8.280 nan 0.000 0.455 229 T N 3.357 117.822 114.554 -0.148 0.000 2.784 229 T HA 0.014 4.363 4.350 -0.002 0.000 0.291 229 T C 0.235 175.009 174.700 0.123 0.000 0.942 229 T CA -0.407 61.711 62.100 0.031 0.000 1.161 229 T CB -0.138 68.775 68.868 0.074 0.000 0.885 229 T HN 0.405 nan 8.240 nan 0.000 0.534 230 K N 4.725 125.279 120.400 0.257 0.000 2.079 230 K HA 0.077 4.396 4.320 -0.002 0.000 0.255 230 K C 1.205 178.021 176.600 0.360 0.000 1.114 230 K CA -0.283 56.255 56.287 0.419 0.000 1.056 230 K CB -0.328 32.347 32.500 0.292 0.000 1.176 230 K HN 0.382 nan 8.250 nan 0.000 0.353 231 V N 3.043 123.173 119.914 0.360 0.000 2.282 231 V HA -0.336 3.783 4.120 -0.002 0.000 0.249 231 V C 2.546 178.803 176.094 0.273 0.000 1.057 231 V CA 2.525 65.037 62.300 0.354 0.000 1.032 231 V CB -0.733 31.261 31.823 0.285 0.000 0.645 231 V HN 1.046 nan 8.190 nan 0.000 0.447 232 T N -0.323 114.335 114.554 0.174 0.000 2.718 232 T HA -0.303 4.046 4.350 -0.002 0.000 0.266 232 T C 1.479 176.190 174.700 0.019 0.000 1.033 232 T CA 2.070 64.217 62.100 0.078 0.000 1.151 232 T CB -0.520 68.342 68.868 -0.009 0.000 0.853 232 T HN 0.564 nan 8.240 nan 0.000 0.466 233 A N -1.044 121.733 122.820 -0.073 0.000 2.278 233 A HA 0.521 4.840 4.320 -0.002 0.000 0.212 233 A C 1.123 178.405 177.584 -0.503 0.000 1.213 233 A CA -0.084 51.775 52.037 -0.297 0.000 0.840 233 A CB -0.524 18.206 19.000 -0.448 0.000 0.866 233 A HN 0.572 nan 8.150 nan 0.000 0.489 234 F N -2.085 117.937 119.950 0.119 0.000 2.781 234 F HA 0.251 4.777 4.527 -0.002 0.000 0.322 234 F C 1.231 177.190 175.800 0.265 0.000 1.108 234 F CA -0.643 57.468 58.000 0.185 0.000 1.179 234 F CB 0.119 39.193 39.000 0.123 0.000 1.072 234 F HN 0.031 nan 8.300 nan 0.000 0.545 235 L N 0.844 122.254 121.223 0.312 0.000 1.941 235 L HA -0.291 4.048 4.340 -0.002 0.000 0.224 235 L C 2.378 179.405 176.870 0.263 0.000 1.081 235 L CA 1.912 56.907 54.840 0.259 0.000 0.784 235 L CB -1.087 41.074 42.059 0.170 0.000 0.894 235 L HN 0.053 nan 8.230 nan 0.000 0.436 236 K N -1.988 118.541 120.400 0.216 0.000 2.189 236 K HA -0.291 4.028 4.320 -0.002 0.000 0.207 236 K C 1.991 178.732 176.600 0.235 0.000 1.046 236 K CA 2.104 58.502 56.287 0.185 0.000 0.928 236 K CB -0.456 32.137 32.500 0.156 0.000 0.720 236 K HN 0.426 nan 8.250 nan 0.000 0.458 237 W N 1.142 122.537 121.300 0.159 0.000 2.418 237 W HA -0.096 4.563 4.660 -0.002 0.000 0.319 237 W C 1.669 178.243 176.519 0.093 0.000 1.183 237 W CA 1.182 58.619 57.345 0.153 0.000 1.327 237 W CB -0.340 29.302 29.460 0.303 0.000 1.163 237 W HN -0.121 nan 8.180 nan 0.000 0.479 238 I N 0.882 121.788 120.570 0.560 0.000 2.315 238 I HA -0.336 3.833 4.170 -0.002 0.000 0.251 238 I C 2.008 178.132 176.117 0.011 0.000 1.125 238 I CA 2.022 63.504 61.300 0.304 0.000 1.392 238 I CB -0.688 37.547 38.000 0.391 0.000 1.065 238 I HN 0.122 nan 8.210 nan 0.000 0.424 239 D N 1.286 121.718 120.400 0.054 0.000 2.088 239 D HA -0.204 4.435 4.640 -0.002 0.000 0.196 239 D C 2.059 178.290 176.300 -0.114 0.000 0.983 239 D CA 1.215 55.206 54.000 -0.015 0.000 0.846 239 D CB -0.073 40.749 40.800 0.036 0.000 0.992 239 D HN 0.223 nan 8.370 nan 0.000 0.448 240 R N 0.231 120.666 120.500 -0.108 0.000 2.362 240 R HA 0.064 4.403 4.340 -0.002 0.000 0.204 240 R C 1.384 177.512 176.300 -0.287 0.000 1.088 240 R CA 0.436 56.442 56.100 -0.156 0.000 1.121 240 R CB -0.209 30.026 30.300 -0.107 0.000 0.954 240 R HN 0.019 nan 8.270 nan 0.000 0.478 241 S N 0.531 116.002 115.700 -0.382 0.000 2.468 241 S HA 0.182 4.651 4.470 -0.002 0.000 0.226 241 S C 1.293 175.588 174.600 -0.508 0.000 1.051 241 S CA -0.259 57.611 58.200 -0.551 0.000 0.943 241 S CB 0.230 62.985 63.200 -0.741 0.000 0.810 241 S HN 0.342 nan 8.310 nan 0.000 0.509 242 M N 1.873 121.139 119.600 -0.555 0.000 3.435 242 M HA 0.245 4.724 4.480 -0.002 0.000 0.205 242 M C -0.062 176.006 176.300 -0.386 0.000 1.324 242 M CA 0.335 55.090 55.300 -0.909 0.000 1.455 242 M CB -0.187 32.003 32.600 -0.684 0.000 1.240 242 M HN 0.118 nan 8.290 nan 0.000 0.477 243 K N -0.423 119.832 120.400 -0.242 0.000 2.612 243 K HA 0.146 4.465 4.320 -0.002 0.000 0.199 243 K C -0.298 176.259 176.600 -0.071 0.000 1.520 243 K CA 0.161 56.392 56.287 -0.093 0.000 1.039 243 K CB 0.955 33.396 32.500 -0.098 0.000 1.286 243 K HN 0.320 nan 8.250 nan 0.000 0.622 244 T N 1.886 116.375 114.554 -0.109 0.000 0.609 244 T HA -0.163 4.186 4.350 -0.002 0.000 0.766 244 T C -0.462 174.166 174.700 -0.121 0.000 0.991 244 T CA 0.834 62.889 62.100 -0.075 0.000 4.041 244 T CB -0.245 68.625 68.868 0.004 0.000 2.283 244 T HN 0.500 nan 8.240 nan 0.000 0.395 245 R N 0.000 120.396 120.500 -0.174 0.000 2.786 245 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 245 R CA 0.000 55.996 56.100 -0.172 0.000 0.921 245 R CB 0.000 30.163 30.300 -0.227 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535