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 3mns_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTCGGT LIRQNWVMTA AHCVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AICSSYWGST VKNSMVCAGG DGRSGCQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGCVTRKP TVFTRVSAYI SWINNVIASN 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 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.121 176.094 0.045 0.000 1.182 16 V CA 0.000 62.324 62.300 0.040 0.000 1.235 16 V CB 0.000 31.832 31.823 0.014 0.000 1.184 17 V N 3.377 123.322 119.914 0.051 0.000 2.465 17 V HA 0.704 5.041 4.120 0.362 0.000 0.279 17 V C 1.315 177.441 176.094 0.053 0.000 1.045 17 V CA 0.950 63.280 62.300 0.049 0.000 0.938 17 V CB 1.124 32.975 31.823 0.047 0.000 0.986 17 V HN 1.628 nan 8.190 nan 0.000 0.467 18 G N 3.517 112.348 108.800 0.051 0.000 2.176 18 G HA2 -0.140 4.037 3.960 0.362 0.000 0.252 18 G HA3 -0.140 4.037 3.960 0.362 0.000 0.252 18 G C 0.453 175.396 174.900 0.071 0.000 1.024 18 G CA 0.069 45.204 45.100 0.058 0.000 0.755 18 G HN 1.306 nan 8.290 nan 0.000 0.507 19 G N -1.104 107.735 108.800 0.065 0.000 2.537 19 G HA2 0.889 5.066 3.960 0.362 0.000 0.297 19 G HA3 0.889 5.066 3.960 0.362 0.000 0.297 19 G C 0.226 175.168 174.900 0.070 0.000 1.310 19 G CA 0.580 45.725 45.100 0.076 0.000 1.027 19 G HN 1.423 nan 8.290 nan 0.000 0.505 20 T N -2.776 111.824 114.554 0.077 0.000 2.906 20 T HA 0.545 5.112 4.350 0.362 0.000 0.295 20 T C -0.553 174.177 174.700 0.051 0.000 1.075 20 T CA -0.732 61.408 62.100 0.067 0.000 1.005 20 T CB 2.245 71.163 68.868 0.083 0.000 1.136 20 T HN 0.581 nan 8.240 nan 0.000 0.498 21 E N 0.930 121.159 120.200 0.048 0.000 2.324 21 E HA 0.471 5.038 4.350 0.362 0.000 0.271 21 E C 0.255 176.906 176.600 0.085 0.000 1.028 21 E CA -0.721 55.711 56.400 0.053 0.000 0.890 21 E CB 0.479 30.224 29.700 0.075 0.000 1.004 21 E HN 0.874 nan 8.360 nan 0.000 0.431 22 A N 4.902 127.788 122.820 0.110 0.000 2.407 22 A HA 0.095 4.632 4.320 0.362 0.000 0.248 22 A C 0.025 177.698 177.584 0.148 0.000 1.082 22 A CA -0.544 51.583 52.037 0.149 0.000 0.785 22 A CB 0.528 19.676 19.000 0.248 0.000 1.020 22 A HN 0.705 nan 8.150 nan 0.000 0.489 23 Q N 0.495 120.290 119.800 -0.008 0.000 2.395 23 Q HA 0.035 4.592 4.340 0.362 0.000 0.271 23 Q C 1.310 177.243 176.000 -0.112 0.000 1.026 23 Q CA 0.248 56.000 55.803 -0.085 0.000 0.900 23 Q CB 0.515 29.160 28.738 -0.155 0.000 1.266 23 Q HN 0.853 nan 8.270 nan 0.000 0.430 24 R N 1.038 121.403 120.500 -0.225 0.000 2.316 24 R HA -0.081 4.476 4.340 0.362 0.000 0.202 24 R C 0.328 176.643 176.300 0.026 0.000 1.029 24 R CA 1.387 57.354 56.100 -0.222 0.000 1.018 24 R CB -0.040 29.986 30.300 -0.458 0.000 0.888 24 R HN 0.459 nan 8.270 nan 0.000 0.471 25 N N -0.512 118.137 118.700 -0.085 0.000 2.234 25 N HA 0.100 5.057 4.740 0.362 0.000 0.227 25 N C 0.244 175.582 175.510 -0.287 0.000 1.151 25 N CA -0.292 52.660 53.050 -0.163 0.000 0.865 25 N CB 0.780 39.101 38.487 -0.276 0.000 1.066 25 N HN -0.018 nan 8.380 nan 0.000 0.515 26 S N -0.552 114.901 115.700 -0.412 0.000 2.414 26 S HA 0.079 4.766 4.470 0.362 0.000 0.227 26 S C -0.323 173.635 174.600 -1.070 0.000 1.022 26 S CA 0.515 58.187 58.200 -0.880 0.000 0.958 26 S CB -0.147 62.291 63.200 -1.270 0.000 0.797 26 S HN 0.609 nan 8.310 nan 0.000 0.493 27 W N 1.748 122.937 121.300 -0.186 0.000 1.890 27 W HA 0.369 5.249 4.660 0.368 0.000 0.293 27 W C -2.306 174.189 176.519 -0.040 0.000 0.895 27 W CA -1.486 55.738 57.345 -0.201 0.000 1.968 27 W CB 0.607 29.907 29.460 -0.266 0.000 2.198 27 W HN 0.062 nan 8.180 nan 0.000 0.401 28 P HA -0.108 nan 4.420 nan 0.000 0.242 28 P C 1.383 178.778 177.300 0.158 0.000 1.197 28 P CA 1.160 64.334 63.100 0.123 0.000 0.765 28 P CB 0.320 32.039 31.700 0.033 0.000 0.936 29 S N -1.899 113.920 115.700 0.199 0.000 2.528 29 S HA 0.003 4.690 4.470 0.362 0.000 0.219 29 S C 1.092 175.816 174.600 0.207 0.000 0.985 29 S CA -0.257 58.057 58.200 0.191 0.000 0.914 29 S CB -0.674 62.644 63.200 0.198 0.000 0.776 29 S HN 0.040 nan 8.310 nan 0.000 0.526 30 Q N 1.948 121.896 119.800 0.246 0.000 2.311 30 Q HA 0.458 5.015 4.340 0.362 0.000 0.272 30 Q C -0.400 175.764 176.000 0.273 0.000 1.012 30 Q CA -0.211 55.734 55.803 0.235 0.000 0.891 30 Q CB 0.337 29.189 28.738 0.191 0.000 1.201 30 Q HN 0.618 nan 8.270 nan 0.000 0.391 31 I N -0.092 120.643 120.570 0.276 0.000 2.846 31 I HA 0.666 5.053 4.170 0.362 0.000 0.307 31 I C -0.696 175.647 176.117 0.378 0.000 1.053 31 I CA -0.743 60.717 61.300 0.267 0.000 1.050 31 I CB 2.388 40.472 38.000 0.140 0.000 1.239 31 I HN 0.446 nan 8.210 nan 0.000 0.439 32 S N 3.975 119.802 115.700 0.212 0.000 2.433 32 S HA 0.670 5.357 4.470 0.362 0.000 0.310 32 S C -0.844 173.772 174.600 0.026 0.000 1.097 32 S CA -0.569 57.704 58.200 0.122 0.000 1.103 32 S CB 0.505 63.558 63.200 -0.245 0.000 0.992 32 S HN 0.729 nan 8.310 nan 0.000 0.469 33 L N 5.818 127.034 121.223 -0.012 0.000 2.264 33 L HA 0.552 5.109 4.340 0.362 0.000 0.289 33 L C -0.455 176.377 176.870 -0.064 0.000 1.044 33 L CA 0.424 55.242 54.840 -0.038 0.000 0.807 33 L CB 1.077 43.118 42.059 -0.030 0.000 1.192 33 L HN 0.750 nan 8.230 nan 0.000 0.425 34 Q N 4.039 123.856 119.800 0.029 0.000 2.413 34 Q HA 0.459 5.017 4.340 0.362 0.000 0.276 34 Q C -1.441 174.761 176.000 0.337 0.000 1.099 34 Q CA -0.710 55.162 55.803 0.114 0.000 0.814 34 Q CB 2.488 31.274 28.738 0.079 0.000 1.379 34 Q HN 0.696 nan 8.270 nan 0.000 0.436 35 Y N -2.148 118.318 120.300 0.277 0.000 3.175 35 Y HA 0.437 5.193 4.550 0.343 0.000 0.313 35 Y C 1.432 177.404 175.900 0.120 0.000 1.525 35 Y CA -0.735 57.514 58.100 0.247 0.000 0.992 35 Y CB -0.110 38.401 38.460 0.085 0.000 1.347 35 Y HN 0.569 nan 8.280 nan 0.000 0.691 36 S N 0.063 115.669 115.700 -0.158 0.000 2.523 36 S HA -0.104 4.583 4.470 0.362 0.000 0.264 36 S C 0.361 174.850 174.600 -0.185 0.000 0.978 36 S CA 1.029 59.138 58.200 -0.153 0.000 0.963 36 S CB -1.426 61.721 63.200 -0.088 0.000 0.737 36 S HN 0.807 nan 8.310 nan 0.000 0.528 37 S N -1.681 113.876 115.700 -0.238 0.000 2.810 37 S HA 0.799 5.486 4.470 0.362 0.000 0.315 37 S C -1.142 173.232 174.600 -0.377 0.000 1.138 37 S CA -1.106 56.980 58.200 -0.190 0.000 0.889 37 S CB 0.555 63.706 63.200 -0.082 0.000 1.236 37 S HN 0.430 nan 8.310 nan 0.000 0.548 38 W N -0.419 120.788 121.300 -0.155 0.000 2.864 38 W HA 0.768 5.645 4.660 0.361 0.000 0.343 38 W C -0.389 175.971 176.519 -0.265 0.000 1.109 38 W CA -0.581 56.638 57.345 -0.210 0.000 1.192 38 W CB 2.210 31.582 29.460 -0.146 0.000 1.426 38 W HN 0.979 nan 8.180 nan 0.000 0.529 39 A N 1.337 124.039 122.820 -0.197 0.000 2.374 39 A HA 0.471 5.008 4.320 0.362 0.000 0.305 39 A C -1.482 176.018 177.584 -0.141 0.000 1.053 39 A CA -0.835 51.046 52.037 -0.260 0.000 0.726 39 A CB 0.594 19.280 19.000 -0.523 0.000 1.229 39 A HN 0.767 nan 8.150 nan 0.000 0.431 40 H N 1.093 120.111 119.070 -0.088 0.000 2.928 40 H HA 0.307 5.007 4.556 0.239 0.000 0.338 40 H C 1.012 176.407 175.328 0.112 0.000 1.047 40 H CA 1.952 57.984 56.048 -0.025 0.000 1.435 40 H CB 1.050 30.752 29.762 -0.101 0.000 1.428 40 H HN 0.612 nan 8.280 nan 0.000 0.590 41 T N 2.756 117.091 114.554 -0.365 0.000 2.989 41 T HA 0.178 4.745 4.350 0.362 0.000 0.250 41 T C -0.163 174.380 174.700 -0.262 0.000 0.981 41 T CA 0.745 62.788 62.100 -0.095 0.000 0.980 41 T CB -0.259 68.716 68.868 0.178 0.000 1.133 41 T HN 0.815 nan 8.240 nan 0.000 0.489 42 C N -0.927 118.051 119.300 -0.536 0.000 3.253 42 C HA 0.898 5.575 4.460 0.362 0.000 0.362 42 C C 0.599 175.564 174.990 -0.042 0.000 1.487 42 C CA -0.602 58.304 59.018 -0.187 0.000 1.179 42 C CB 0.930 28.622 27.740 -0.081 0.000 1.660 42 C HN 0.424 nan 8.230 nan 0.000 0.438 43 G N -0.778 108.110 108.800 0.147 0.000 2.552 43 G HA2 0.882 5.059 3.960 0.362 0.000 0.318 43 G HA3 0.882 5.059 3.960 0.362 0.000 0.318 43 G C -0.164 174.805 174.900 0.115 0.000 1.240 43 G CA -0.173 45.067 45.100 0.234 0.000 1.002 43 G HN 2.182 nan 8.290 nan 0.000 0.493 44 G N -2.186 106.695 108.800 0.134 0.000 2.506 44 G HA2 0.536 4.713 3.960 0.362 0.000 0.292 44 G HA3 0.536 4.713 3.960 0.362 0.000 0.292 44 G C -1.423 173.538 174.900 0.102 0.000 1.425 44 G CA -0.379 44.773 45.100 0.087 0.000 0.788 44 G HN 0.694 nan 8.290 nan 0.000 0.490 45 T N 0.720 115.324 114.554 0.085 0.000 2.841 45 T HA 0.454 5.021 4.350 0.362 0.000 0.285 45 T C -0.584 174.178 174.700 0.104 0.000 0.991 45 T CA -0.358 61.799 62.100 0.094 0.000 0.966 45 T CB 1.634 70.539 68.868 0.063 0.000 0.962 45 T HN 0.533 nan 8.240 nan 0.000 0.438 46 L N 5.446 126.738 121.223 0.114 0.000 2.418 46 L HA 0.390 4.947 4.340 0.362 0.000 0.274 46 L C 0.858 177.793 176.870 0.108 0.000 1.135 46 L CA 0.313 55.219 54.840 0.110 0.000 0.870 46 L CB -0.064 42.056 42.059 0.102 0.000 1.154 46 L HN 0.782 nan 8.230 nan 0.000 0.462 47 I N 0.726 121.367 120.570 0.118 0.000 4.323 47 I HA 0.408 4.795 4.170 0.362 0.000 0.328 47 I C 0.452 176.627 176.117 0.096 0.000 1.310 47 I CA -0.212 61.144 61.300 0.093 0.000 1.186 47 I CB 0.051 38.090 38.000 0.065 0.000 1.130 47 I HN 0.379 nan 8.210 nan 0.000 0.411 48 R N 1.061 121.653 120.500 0.153 0.000 2.855 48 R HA 0.398 4.955 4.340 0.362 0.000 0.266 48 R C 0.109 176.494 176.300 0.141 0.000 1.034 48 R CA -0.632 55.564 56.100 0.159 0.000 0.944 48 R CB 0.875 31.332 30.300 0.262 0.000 1.219 48 R HN 0.054 nan 8.270 nan 0.000 0.474 49 Q N 0.840 120.703 119.800 0.104 0.000 2.291 49 Q HA -0.129 4.428 4.340 0.362 0.000 0.206 49 Q C 0.526 176.548 176.000 0.037 0.000 0.976 49 Q CA 1.562 57.403 55.803 0.063 0.000 0.875 49 Q CB 0.104 28.868 28.738 0.043 0.000 0.927 49 Q HN 0.423 nan 8.270 nan 0.000 0.450 50 N N -1.777 116.950 118.700 0.046 0.000 2.299 50 N HA 0.046 5.003 4.740 0.362 0.000 0.246 50 N C -1.424 173.939 175.510 -0.244 0.000 1.254 50 N CA -0.159 52.829 53.050 -0.103 0.000 0.879 50 N CB 0.001 38.377 38.487 -0.184 0.000 1.214 50 N HN 0.045 nan 8.380 nan 0.000 0.510 51 W N 0.105 121.399 121.300 -0.010 0.000 2.998 51 W HA 0.621 5.492 4.660 0.352 0.000 0.335 51 W C -0.904 175.614 176.519 -0.002 0.000 1.110 51 W CA -0.750 56.586 57.345 -0.014 0.000 1.230 51 W CB 1.944 31.387 29.460 -0.029 0.000 1.405 51 W HN -0.312 nan 8.180 nan 0.000 0.493 52 V N 4.296 124.364 119.914 0.257 0.000 2.628 52 V HA 0.466 4.803 4.120 0.362 0.000 0.306 52 V C -0.222 175.975 176.094 0.173 0.000 1.045 52 V CA -1.156 61.244 62.300 0.166 0.000 0.905 52 V CB 1.842 33.724 31.823 0.099 0.000 0.997 52 V HN 0.606 nan 8.190 nan 0.000 0.436 53 M N 3.881 123.555 119.600 0.123 0.000 2.238 53 M HA 0.611 5.308 4.480 0.362 0.000 0.350 53 M C -0.360 175.973 176.300 0.054 0.000 1.138 53 M CA 0.388 55.745 55.300 0.096 0.000 1.040 53 M CB 1.449 34.096 32.600 0.079 0.000 1.639 53 M HN 0.847 nan 8.290 nan 0.000 0.451 54 T N 2.628 117.195 114.554 0.022 0.000 2.647 54 T HA 0.799 5.366 4.350 0.362 0.000 0.295 54 T C -1.475 173.154 174.700 -0.118 0.000 1.126 54 T CA -0.471 61.606 62.100 -0.039 0.000 1.040 54 T CB 1.422 70.264 68.868 -0.042 0.000 1.472 54 T HN 0.808 nan 8.240 nan 0.000 0.500 55 A N 0.545 123.237 122.820 -0.213 0.000 2.316 55 A HA 0.714 5.251 4.320 0.362 0.000 0.284 55 A C 1.530 178.840 177.584 -0.456 0.000 1.115 55 A CA 0.274 52.100 52.037 -0.353 0.000 0.812 55 A CB 0.184 18.913 19.000 -0.452 0.000 1.064 55 A HN 1.186 nan 8.150 nan 0.000 0.489 56 A N 1.077 123.526 122.820 -0.617 0.000 1.940 56 A HA -0.183 4.354 4.320 0.362 0.000 0.219 56 A C 1.842 179.023 177.584 -0.672 0.000 1.176 56 A CA 1.905 53.468 52.037 -0.790 0.000 0.631 56 A CB -1.092 17.024 19.000 -1.474 0.000 0.814 56 A HN 1.108 nan 8.150 nan 0.000 0.446 57 H N -1.527 117.152 119.070 -0.652 0.000 2.491 57 H HA -0.100 4.682 4.556 0.377 0.000 0.290 57 H C 1.855 177.148 175.328 -0.059 0.000 1.050 57 H CA 1.463 57.422 56.048 -0.148 0.000 1.309 57 H CB -0.822 28.968 29.762 0.048 0.000 1.392 57 H HN 0.429 nan 8.280 nan 0.000 0.554 58 C N 1.571 120.568 119.300 -0.505 0.000 2.432 58 C HA -0.019 4.658 4.460 0.362 0.000 0.282 58 C C 2.439 177.359 174.990 -0.116 0.000 1.388 58 C CA 0.851 59.701 59.018 -0.280 0.000 1.777 58 C CB -0.746 26.814 27.740 -0.300 0.000 1.882 58 C HN 0.684 nan 8.230 nan 0.000 0.520 59 V N -3.127 116.728 119.914 -0.100 0.000 3.121 59 V HA 0.268 4.605 4.120 0.362 0.000 0.344 59 V C 0.911 177.019 176.094 0.025 0.000 1.390 59 V CA 0.444 62.725 62.300 -0.031 0.000 1.177 59 V CB -0.540 31.267 31.823 -0.026 0.000 1.163 59 V HN 0.173 nan 8.190 nan 0.000 0.484 60 D N 1.774 122.213 120.400 0.065 0.000 2.144 60 D HA -0.028 4.830 4.640 0.362 0.000 0.200 60 D C 1.223 177.568 176.300 0.075 0.000 0.978 60 D CA 0.990 55.070 54.000 0.134 0.000 0.833 60 D CB 0.115 41.043 40.800 0.214 0.000 0.961 60 D HN 0.530 nan 8.370 nan 0.000 0.470 61 R N 1.241 121.758 120.500 0.029 0.000 2.539 61 R HA 0.137 4.694 4.340 0.362 0.000 0.275 61 R C 0.387 176.684 176.300 -0.005 0.000 1.077 61 R CA -0.218 55.878 56.100 -0.007 0.000 1.097 61 R CB 0.706 30.965 30.300 -0.068 0.000 1.018 61 R HN -0.045 nan 8.270 nan 0.000 0.483 62 E N 3.410 123.607 120.200 -0.004 0.000 2.594 62 E HA 0.058 4.625 4.350 0.362 0.000 0.300 62 E C -0.062 176.539 176.600 0.001 0.000 1.568 62 E CA 0.128 56.533 56.400 0.007 0.000 1.811 62 E CB -0.270 29.436 29.700 0.009 0.000 1.458 62 E HN 0.347 nan 8.360 nan 0.000 0.470 63 L N -0.046 121.177 121.223 -0.001 0.000 2.400 63 L HA 0.331 4.888 4.340 0.362 0.000 0.264 63 L C 0.979 177.890 176.870 0.068 0.000 1.061 63 L CA -0.641 54.210 54.840 0.017 0.000 0.799 63 L CB 0.944 42.989 42.059 -0.022 0.000 1.240 63 L HN -0.060 nan 8.230 nan 0.000 0.461 64 T N 0.540 115.152 114.554 0.096 0.000 2.847 64 T HA 0.627 5.194 4.350 0.362 0.000 0.279 64 T C -0.330 174.537 174.700 0.278 0.000 0.984 64 T CA -0.530 61.654 62.100 0.140 0.000 0.988 64 T CB 1.145 70.065 68.868 0.087 0.000 1.040 64 T HN 0.724 nan 8.240 nan 0.000 0.528 65 R N -1.546 119.007 120.500 0.088 0.000 2.753 65 R HA 0.597 5.154 4.340 0.362 0.000 0.272 65 R C -2.421 173.812 176.300 -0.112 0.000 1.034 65 R CA -0.907 55.107 56.100 -0.143 0.000 0.869 65 R CB 0.516 30.474 30.300 -0.570 0.000 1.264 65 R HN 0.381 nan 8.270 nan 0.000 0.481 66 V N 1.731 121.581 119.914 -0.108 0.000 2.483 66 V HA 0.525 4.862 4.120 0.362 0.000 0.295 66 V C -0.552 175.475 176.094 -0.112 0.000 1.035 66 V CA -0.698 61.556 62.300 -0.076 0.000 0.896 66 V CB 1.914 33.712 31.823 -0.042 0.000 0.986 66 V HN 0.534 nan 8.190 nan 0.000 0.447 67 V N 5.593 125.436 119.914 -0.118 0.000 2.378 67 V HA 0.525 4.862 4.120 0.362 0.000 0.288 67 V C -0.106 175.912 176.094 -0.127 0.000 1.016 67 V CA -0.617 61.556 62.300 -0.211 0.000 0.840 67 V CB 1.648 33.315 31.823 -0.260 0.000 0.994 67 V HN 0.727 nan 8.190 nan 0.000 0.431 68 V N 1.685 121.513 119.914 -0.143 0.000 2.850 68 V HA 0.995 5.332 4.120 0.362 0.000 0.315 68 V C 0.982 177.043 176.094 -0.055 0.000 1.064 68 V CA 0.131 62.410 62.300 -0.035 0.000 0.979 68 V CB 1.137 32.954 31.823 -0.010 0.000 1.039 68 V HN 1.555 nan 8.190 nan 0.000 0.452 69 G N 1.258 110.092 108.800 0.056 0.000 2.160 69 G HA2 -0.240 3.937 3.960 0.362 0.000 0.251 69 G HA3 -0.240 3.937 3.960 0.362 0.000 0.251 69 G C -0.041 174.882 174.900 0.037 0.000 1.008 69 G CA 0.619 45.757 45.100 0.064 0.000 0.724 69 G HN 1.368 nan 8.290 nan 0.000 0.514 70 E N -0.937 119.332 120.200 0.116 0.000 2.266 70 E HA 0.661 5.228 4.350 0.362 0.000 0.277 70 E C 0.773 177.634 176.600 0.435 0.000 1.018 70 E CA -0.618 55.870 56.400 0.147 0.000 0.840 70 E CB 0.874 30.562 29.700 -0.020 0.000 1.082 70 E HN 0.411 nan 8.360 nan 0.000 0.395 71 H N 2.463 121.691 119.070 0.264 0.000 2.176 71 H HA 0.337 5.111 4.556 0.365 0.000 0.228 71 H C -0.524 175.047 175.328 0.404 0.000 0.879 71 H CA 0.023 56.270 56.048 0.333 0.000 1.027 71 H CB 0.506 30.358 29.762 0.150 0.000 1.356 71 H HN 0.382 nan 8.280 nan 0.000 0.425 72 N N 1.309 120.118 118.700 0.182 0.000 2.446 72 N HA 0.113 5.070 4.740 0.362 0.000 0.265 72 N C 0.435 175.945 175.510 -0.001 0.000 0.975 72 N CA -0.107 52.996 53.050 0.087 0.000 0.928 72 N CB 1.203 39.750 38.487 0.100 0.000 1.160 72 N HN 0.393 nan 8.380 nan 0.000 0.495 73 L N 2.335 123.492 121.223 -0.111 0.000 2.362 73 L HA -0.081 4.476 4.340 0.362 0.000 0.219 73 L C 1.567 178.384 176.870 -0.087 0.000 1.134 73 L CA 0.729 55.438 54.840 -0.219 0.000 0.807 73 L CB -0.165 41.680 42.059 -0.357 0.000 0.927 73 L HN 0.589 nan 8.230 nan 0.000 0.447 74 N N -2.254 116.426 118.700 -0.034 0.000 2.220 74 N HA 0.031 4.988 4.740 0.362 0.000 0.195 74 N C 0.333 175.848 175.510 0.008 0.000 1.123 74 N CA -0.026 53.018 53.050 -0.009 0.000 0.874 74 N CB 0.603 39.090 38.487 -0.000 0.000 0.995 74 N HN 0.234 nan 8.380 nan 0.000 0.498 75 Q N 1.109 120.919 119.800 0.018 0.000 2.387 75 Q HA 0.253 4.811 4.340 0.362 0.000 0.273 75 Q C -1.120 174.899 176.000 0.033 0.000 1.089 75 Q CA -0.710 55.109 55.803 0.028 0.000 0.824 75 Q CB 1.989 30.750 28.738 0.039 0.000 1.367 75 Q HN 0.075 nan 8.270 nan 0.000 0.443 76 N N 0.777 119.495 118.700 0.029 0.000 2.452 76 N HA 0.021 4.978 4.740 0.362 0.000 0.266 76 N C -0.033 175.486 175.510 0.015 0.000 1.175 76 N CA 0.515 53.583 53.050 0.029 0.000 0.945 76 N CB 0.361 38.863 38.487 0.025 0.000 1.063 76 N HN 0.470 nan 8.380 nan 0.000 0.472 77 N N 2.162 120.862 118.700 0.002 0.000 2.356 77 N HA 0.166 5.123 4.740 0.362 0.000 0.178 77 N C 0.769 176.225 175.510 -0.090 0.000 1.075 77 N CA 0.484 53.516 53.050 -0.031 0.000 0.889 77 N CB 0.359 38.831 38.487 -0.025 0.000 0.999 77 N HN 0.738 nan 8.380 nan 0.000 0.464 78 G N 0.291 109.049 108.800 -0.070 0.000 2.148 78 G HA2 -0.297 3.880 3.960 0.362 0.000 0.254 78 G HA3 -0.297 3.880 3.960 0.362 0.000 0.254 78 G C 0.792 175.611 174.900 -0.134 0.000 0.981 78 G CA 1.092 46.145 45.100 -0.079 0.000 0.670 78 G HN 0.474 nan 8.290 nan 0.000 0.528 79 T N -2.895 111.545 114.554 -0.189 0.000 3.087 79 T HA 0.454 5.021 4.350 0.362 0.000 0.283 79 T C 0.341 174.936 174.700 -0.175 0.000 0.956 79 T CA 0.524 62.473 62.100 -0.252 0.000 0.894 79 T CB 0.845 69.365 68.868 -0.580 0.000 1.160 79 T HN 0.303 nan 8.240 nan 0.000 0.532 80 E N 2.119 122.205 120.200 -0.190 0.000 2.354 80 E HA 0.475 5.042 4.350 0.362 0.000 0.269 80 E C -0.365 176.008 176.600 -0.379 0.000 1.036 80 E CA -0.014 56.178 56.400 -0.345 0.000 0.876 80 E CB 0.654 30.028 29.700 -0.544 0.000 1.009 80 E HN 0.474 nan 8.360 nan 0.000 0.416 81 Q N 1.749 121.299 119.800 -0.417 0.000 2.340 81 Q HA 0.419 4.976 4.340 0.362 0.000 0.268 81 Q C -1.238 174.487 176.000 -0.458 0.000 1.031 81 Q CA -0.714 54.906 55.803 -0.305 0.000 0.804 81 Q CB 1.559 30.221 28.738 -0.127 0.000 1.286 81 Q HN 0.507 nan 8.270 nan 0.000 0.448 82 Y N 0.587 120.821 120.300 -0.110 0.000 2.335 82 Y HA 0.598 5.364 4.550 0.360 0.000 0.338 82 Y C -0.347 175.460 175.900 -0.154 0.000 0.977 82 Y CA -0.946 57.051 58.100 -0.173 0.000 1.114 82 Y CB 1.781 40.104 38.460 -0.228 0.000 1.182 82 Y HN 0.350 nan 8.280 nan 0.000 0.463 83 V N 2.970 122.860 119.914 -0.039 0.000 2.733 83 V HA 0.800 5.137 4.120 0.362 0.000 0.306 83 V C -0.016 176.031 176.094 -0.079 0.000 1.084 83 V CA -0.574 61.693 62.300 -0.054 0.000 0.905 83 V CB 1.690 33.480 31.823 -0.055 0.000 1.010 83 V HN 0.904 nan 8.190 nan 0.000 0.424 84 G N 4.325 113.089 108.800 -0.061 0.000 2.544 84 G HA2 0.442 4.619 3.960 0.362 0.000 0.242 84 G HA3 0.442 4.619 3.960 0.362 0.000 0.242 84 G C -0.444 174.428 174.900 -0.046 0.000 1.247 84 G CA -0.264 44.811 45.100 -0.041 0.000 0.840 84 G HN 0.939 nan 8.290 nan 0.000 0.578 85 V N 1.641 121.541 119.914 -0.023 0.000 2.385 85 V HA 0.142 4.479 4.120 0.362 0.000 0.269 85 V C 1.154 177.223 176.094 -0.042 0.000 1.043 85 V CA -0.066 62.210 62.300 -0.039 0.000 0.906 85 V CB 1.156 32.975 31.823 -0.007 0.000 0.995 85 V HN 1.009 nan 8.190 nan 0.000 0.467 86 Q N 4.111 123.857 119.800 -0.090 0.000 2.204 86 Q HA 0.150 4.707 4.340 0.362 0.000 0.198 86 Q C 0.782 176.736 176.000 -0.076 0.000 0.946 86 Q CA 0.868 56.620 55.803 -0.085 0.000 0.859 86 Q CB 0.504 29.166 28.738 -0.128 0.000 0.946 86 Q HN 0.680 nan 8.270 nan 0.000 0.474 87 K N 0.189 120.526 120.400 -0.105 0.000 2.523 87 K HA 0.428 4.965 4.320 0.362 0.000 0.257 87 K C -1.737 174.849 176.600 -0.022 0.000 0.932 87 K CA -0.494 55.758 56.287 -0.058 0.000 0.812 87 K CB 1.552 34.008 32.500 -0.073 0.000 1.326 87 K HN 0.039 nan 8.250 nan 0.000 0.433 88 I N 3.853 124.445 120.570 0.036 0.000 2.389 88 I HA 0.306 4.693 4.170 0.362 0.000 0.288 88 I C -0.834 175.355 176.117 0.120 0.000 0.999 88 I CA -1.163 60.184 61.300 0.078 0.000 1.129 88 I CB 1.991 40.027 38.000 0.061 0.000 1.288 88 I HN 0.219 nan 8.210 nan 0.000 0.444 89 V N 7.389 127.410 119.914 0.178 0.000 2.304 89 V HA 0.293 4.630 4.120 0.362 0.000 0.278 89 V C 0.142 176.399 176.094 0.272 0.000 1.018 89 V CA -0.645 61.774 62.300 0.199 0.000 0.814 89 V CB 1.510 33.436 31.823 0.173 0.000 1.021 89 V HN 0.399 nan 8.190 nan 0.000 0.440 90 V N 3.802 123.849 119.914 0.222 0.000 2.686 90 V HA 0.263 4.600 4.120 0.362 0.000 0.295 90 V C 0.661 176.898 176.094 0.237 0.000 1.057 90 V CA -0.683 61.733 62.300 0.194 0.000 1.012 90 V CB 1.240 33.143 31.823 0.133 0.000 1.006 90 V HN 0.806 nan 8.190 nan 0.000 0.477 91 H N 7.191 126.235 119.070 -0.044 0.000 3.034 91 H HA 0.031 4.802 4.556 0.359 0.000 0.324 91 H C -1.650 173.626 175.328 -0.087 0.000 1.015 91 H CA -1.138 54.718 56.048 -0.320 0.000 1.429 91 H CB 1.633 30.977 29.762 -0.696 0.000 1.429 91 H HN 0.372 nan 8.280 nan 0.000 0.585 92 P HA -0.118 nan 4.420 nan 0.000 0.230 92 P C 0.260 177.682 177.300 0.205 0.000 1.158 92 P CA 1.084 64.152 63.100 -0.053 0.000 0.769 92 P CB 0.049 31.645 31.700 -0.173 0.000 0.807 93 Y N -2.765 117.640 120.300 0.176 0.000 2.457 93 Y HA 0.160 4.928 4.550 0.363 0.000 0.263 93 Y C 1.211 177.101 175.900 -0.017 0.000 1.164 93 Y CA -1.888 56.110 58.100 -0.169 0.000 1.274 93 Y CB -1.212 36.732 38.460 -0.860 0.000 1.097 93 Y HN 0.070 nan 8.280 nan 0.000 0.523 94 W N 3.176 124.572 121.300 0.159 0.000 2.210 94 W HA 0.166 5.054 4.660 0.380 0.000 0.330 94 W C -0.650 175.947 176.519 0.129 0.000 1.334 94 W CA 0.189 57.637 57.345 0.171 0.000 1.227 94 W CB 0.697 30.228 29.460 0.118 0.000 1.178 94 W HN 0.059 nan 8.180 nan 0.000 0.560 95 N N 3.823 122.006 118.700 -0.863 0.000 2.461 95 N HA 0.042 4.999 4.740 0.362 0.000 0.284 95 N C 0.648 175.354 175.510 -1.341 0.000 1.049 95 N CA -0.109 52.450 53.050 -0.817 0.000 0.889 95 N CB 1.666 39.931 38.487 -0.369 0.000 1.365 95 N HN 0.488 nan 8.380 nan 0.000 0.499 96 T N 1.439 115.393 114.554 -1.001 0.000 2.778 96 T HA -0.144 4.423 4.350 0.362 0.000 0.269 96 T C 0.502 174.986 174.700 -0.361 0.000 1.050 96 T CA 1.606 63.389 62.100 -0.528 0.000 1.137 96 T CB -0.175 68.627 68.868 -0.110 0.000 0.860 96 T HN 0.468 nan 8.240 nan 0.000 0.468 97 D N 1.201 121.413 120.400 -0.314 0.000 2.392 97 D HA 0.149 5.006 4.640 0.362 0.000 0.228 97 D C 0.504 176.672 176.300 -0.221 0.000 1.003 97 D CA 0.518 54.395 54.000 -0.206 0.000 0.917 97 D CB 0.008 40.714 40.800 -0.156 0.000 0.890 97 D HN 0.490 nan 8.370 nan 0.000 0.532 98 D N -2.848 117.358 120.400 -0.322 0.000 2.970 98 D HA 0.488 5.345 4.640 0.362 0.000 0.344 98 D C -0.128 176.001 176.300 -0.286 0.000 1.365 98 D CA 0.279 54.118 54.000 -0.269 0.000 0.910 98 D CB 0.680 41.350 40.800 -0.217 0.000 1.445 98 D HN -0.169 nan 8.370 nan 0.000 0.532 99 A N -1.182 121.590 122.820 -0.079 0.000 3.624 99 A HA 0.297 4.834 4.320 0.362 0.000 0.225 99 A C 1.443 178.905 177.584 -0.205 0.000 0.899 99 A CA 1.449 53.449 52.037 -0.062 0.000 1.848 99 A CB -2.160 16.854 19.000 0.024 0.000 0.804 99 A HN 2.043 nan 8.150 nan 0.000 0.720 100 G N -2.447 106.284 108.800 -0.115 0.000 2.512 100 G HA2 0.240 4.417 3.960 0.362 0.000 0.210 100 G HA3 0.240 4.417 3.960 0.362 0.000 0.210 100 G C 0.365 175.213 174.900 -0.088 0.000 1.295 100 G CA 0.658 45.623 45.100 -0.225 0.000 0.934 100 G HN 1.928 nan 8.290 nan 0.000 0.554 101 Y N -1.555 118.802 120.300 0.096 0.000 4.409 101 Y HA -0.154 4.612 4.550 0.360 0.000 0.228 101 Y C 0.813 176.647 175.900 -0.110 0.000 1.108 101 Y CA 0.834 58.858 58.100 -0.127 0.000 1.955 101 Y CB -2.025 36.408 38.460 -0.046 0.000 1.615 101 Y HN 0.755 nan 8.280 nan 0.000 0.665 102 D N 1.609 121.974 120.400 -0.058 0.000 2.551 102 D HA 0.482 5.339 4.640 0.362 0.000 0.223 102 D C -0.045 176.000 176.300 -0.425 0.000 1.144 102 D CA 0.357 54.150 54.000 -0.345 0.000 1.025 102 D CB -0.362 40.358 40.800 -0.134 0.000 1.085 102 D HN 0.482 nan 8.370 nan 0.000 0.506 103 I N 0.739 121.020 120.570 -0.482 0.000 2.775 103 I HA 0.643 5.030 4.170 0.362 0.000 0.295 103 I C -1.913 174.063 176.117 -0.235 0.000 1.287 103 I CA -0.573 60.496 61.300 -0.386 0.000 1.029 103 I CB 1.742 39.405 38.000 -0.562 0.000 1.282 103 I HN 0.223 nan 8.210 nan 0.000 0.426 104 A N 7.074 129.874 122.820 -0.032 0.000 2.572 104 A HA 0.823 5.360 4.320 0.362 0.000 0.295 104 A C -2.116 175.603 177.584 0.225 0.000 1.072 104 A CA -0.553 51.571 52.037 0.146 0.000 0.691 104 A CB 1.789 20.790 19.000 0.002 0.000 1.291 104 A HN 0.609 nan 8.150 nan 0.000 0.404 105 L N 1.364 122.758 121.223 0.285 0.000 2.346 105 L HA 0.619 5.176 4.340 0.362 0.000 0.276 105 L C -1.053 176.012 176.870 0.325 0.000 1.006 105 L CA -0.553 54.450 54.840 0.272 0.000 0.817 105 L CB 1.717 43.856 42.059 0.135 0.000 1.272 105 L HN 0.605 nan 8.230 nan 0.000 0.421 106 L N 3.295 124.697 121.223 0.298 0.000 2.325 106 L HA 0.568 5.125 4.340 0.362 0.000 0.281 106 L C -0.208 176.616 176.870 -0.078 0.000 1.004 106 L CA -0.539 54.369 54.840 0.113 0.000 0.823 106 L CB 1.887 43.975 42.059 0.049 0.000 1.236 106 L HN 0.570 nan 8.230 nan 0.000 0.415 107 R N 3.521 123.743 120.500 -0.463 0.000 2.254 107 R HA 0.573 5.130 4.340 0.362 0.000 0.318 107 R C -0.843 175.163 176.300 -0.490 0.000 1.031 107 R CA -0.505 54.998 56.100 -0.995 0.000 0.905 107 R CB 0.788 30.293 30.300 -1.326 0.000 1.050 107 R HN 0.605 nan 8.270 nan 0.000 0.456 108 L N 3.659 124.633 121.223 -0.415 0.000 2.399 108 L HA 0.298 4.855 4.340 0.362 0.000 0.266 108 L C 1.428 178.177 176.870 -0.201 0.000 1.114 108 L CA -0.389 54.315 54.840 -0.226 0.000 0.804 108 L CB 1.404 43.367 42.059 -0.159 0.000 1.146 108 L HN 0.834 nan 8.230 nan 0.000 0.451 109 A N 1.812 124.555 122.820 -0.129 0.000 1.969 109 A HA -0.048 4.489 4.320 0.362 0.000 0.218 109 A C 0.723 178.257 177.584 -0.084 0.000 1.169 109 A CA 1.188 53.166 52.037 -0.097 0.000 0.635 109 A CB -0.084 18.879 19.000 -0.061 0.000 0.810 109 A HN 0.778 nan 8.150 nan 0.000 0.445 110 Q N -1.456 118.297 119.800 -0.078 0.000 2.451 110 Q HA 0.567 5.124 4.340 0.362 0.000 0.281 110 Q C -0.876 175.086 176.000 -0.062 0.000 1.099 110 Q CA -0.351 55.417 55.803 -0.059 0.000 0.806 110 Q CB 2.004 30.719 28.738 -0.038 0.000 1.419 110 Q HN 0.147 nan 8.270 nan 0.000 0.427 111 S N 0.628 116.301 115.700 -0.044 0.000 2.523 111 S HA 0.414 5.101 4.470 0.362 0.000 0.275 111 S C -0.094 174.496 174.600 -0.016 0.000 1.281 111 S CA -0.737 57.446 58.200 -0.028 0.000 1.050 111 S CB 0.332 63.524 63.200 -0.013 0.000 0.937 111 S HN 0.445 nan 8.310 nan 0.000 0.492 112 V N 2.318 122.226 119.914 -0.010 0.000 2.953 112 V HA 0.546 4.883 4.120 0.362 0.000 0.304 112 V C 0.319 176.417 176.094 0.006 0.000 1.073 112 V CA -0.580 61.717 62.300 -0.006 0.000 1.064 112 V CB 0.765 32.584 31.823 -0.006 0.000 1.047 112 V HN 0.686 nan 8.190 nan 0.000 0.478 113 T N 5.139 119.698 114.554 0.007 0.000 2.806 113 T HA 0.551 5.118 4.350 0.362 0.000 0.290 113 T C -0.044 174.669 174.700 0.023 0.000 0.966 113 T CA -0.240 61.868 62.100 0.014 0.000 1.060 113 T CB 0.622 69.498 68.868 0.013 0.000 0.927 113 T HN 0.594 nan 8.240 nan 0.000 0.485 114 L N 4.472 125.709 121.223 0.023 0.000 2.350 114 L HA 0.558 5.115 4.340 0.362 0.000 0.275 114 L C 0.472 177.355 176.870 0.022 0.000 1.099 114 L CA -0.654 54.202 54.840 0.026 0.000 0.808 114 L CB 0.531 42.603 42.059 0.022 0.000 1.149 114 L HN 0.813 nan 8.230 nan 0.000 0.442 115 N N -1.293 117.419 118.700 0.019 0.000 3.449 115 N HA 0.070 5.027 4.740 0.362 0.000 0.312 115 N C 0.123 175.588 175.510 -0.074 0.000 1.557 115 N CA -0.210 52.839 53.050 -0.002 0.000 0.864 115 N CB 0.420 38.941 38.487 0.056 0.000 1.799 115 N HN 0.321 nan 8.380 nan 0.000 0.554 116 S N -1.989 113.583 115.700 -0.214 0.000 2.507 116 S HA -0.046 4.641 4.470 0.362 0.000 0.235 116 S C 0.358 174.655 174.600 -0.505 0.000 0.988 116 S CA 0.613 58.576 58.200 -0.395 0.000 0.944 116 S CB -0.791 62.085 63.200 -0.540 0.000 0.762 116 S HN 0.546 nan 8.310 nan 0.000 0.526 117 Y N 0.640 120.930 120.300 -0.017 0.000 2.449 117 Y HA 0.516 5.280 4.550 0.357 0.000 0.254 117 Y C 0.258 176.170 175.900 0.020 0.000 1.140 117 Y CA -0.558 57.540 58.100 -0.003 0.000 1.272 117 Y CB 0.628 39.087 38.460 -0.003 0.000 1.114 117 Y HN 0.119 nan 8.280 nan 0.000 0.525 118 V N 1.908 121.889 119.914 0.111 0.000 2.462 118 V HA 0.419 4.756 4.120 0.362 0.000 0.288 118 V C -0.778 175.350 176.094 0.056 0.000 1.020 118 V CA -0.744 61.611 62.300 0.091 0.000 0.857 118 V CB 1.378 33.249 31.823 0.080 0.000 1.013 118 V HN -0.013 nan 8.190 nan 0.000 0.431 119 Q N 3.155 122.993 119.800 0.064 0.000 2.456 119 Q HA 0.607 5.164 4.340 0.362 0.000 0.284 119 Q C -0.985 175.060 176.000 0.076 0.000 1.061 119 Q CA -0.756 55.079 55.803 0.053 0.000 0.799 119 Q CB 3.319 32.079 28.738 0.036 0.000 1.445 119 Q HN 0.601 nan 8.270 nan 0.000 0.411 120 L N 0.805 122.069 121.223 0.069 0.000 2.426 120 L HA 0.386 4.943 4.340 0.362 0.000 0.271 120 L C 1.054 177.981 176.870 0.095 0.000 1.169 120 L CA -0.341 54.547 54.840 0.079 0.000 0.836 120 L CB 0.339 42.437 42.059 0.065 0.000 1.112 120 L HN 0.661 nan 8.230 nan 0.000 0.465 121 G N 2.157 111.022 108.800 0.108 0.000 2.442 121 G HA2 0.378 4.555 3.960 0.362 0.000 0.249 121 G HA3 0.378 4.555 3.960 0.362 0.000 0.249 121 G C -0.338 174.621 174.900 0.098 0.000 1.263 121 G CA -0.440 44.736 45.100 0.127 0.000 0.846 121 G HN 0.344 nan 8.290 nan 0.000 0.555 122 V N 3.624 123.606 119.914 0.114 0.000 2.408 122 V HA 0.225 4.562 4.120 0.362 0.000 0.267 122 V C 0.576 176.702 176.094 0.054 0.000 1.047 122 V CA -0.298 62.053 62.300 0.085 0.000 0.937 122 V CB 0.667 32.557 31.823 0.111 0.000 0.999 122 V HN 0.459 nan 8.190 nan 0.000 0.472 123 L N 7.316 128.546 121.223 0.013 0.000 2.360 123 L HA 0.515 5.072 4.340 0.362 0.000 0.271 123 L C -2.102 174.719 176.870 -0.083 0.000 1.057 123 L CA -1.843 52.974 54.840 -0.038 0.000 0.803 123 L CB 1.632 43.677 42.059 -0.023 0.000 1.207 123 L HN 0.407 nan 8.230 nan 0.000 0.445 124 P HA 0.170 nan 4.420 nan 0.000 0.274 124 P C -0.802 176.438 177.300 -0.101 0.000 1.246 124 P CA -0.536 62.431 63.100 -0.223 0.000 0.795 124 P CB 0.448 31.838 31.700 -0.516 0.000 1.006 125 R N 0.562 121.030 120.500 -0.053 0.000 2.590 125 R HA 0.339 4.896 4.340 0.362 0.000 0.274 125 R C 0.364 176.649 176.300 -0.026 0.000 1.061 125 R CA -0.250 55.834 56.100 -0.026 0.000 1.081 125 R CB 0.089 30.386 30.300 -0.006 0.000 0.984 125 R HN 0.554 nan 8.270 nan 0.000 0.448 126 A N 1.372 124.183 122.820 -0.016 0.000 2.567 126 A HA 0.314 4.851 4.320 0.362 0.000 0.240 126 A C 1.357 178.933 177.584 -0.013 0.000 1.053 126 A CA 0.881 52.911 52.037 -0.013 0.000 0.755 126 A CB -0.299 18.697 19.000 -0.006 0.000 0.978 126 A HN 0.950 nan 8.150 nan 0.000 0.507 127 G N 1.944 110.733 108.800 -0.018 0.000 2.195 127 G HA2 -0.219 3.958 3.960 0.362 0.000 0.246 127 G HA3 -0.219 3.958 3.960 0.362 0.000 0.246 127 G C 0.491 175.390 174.900 -0.002 0.000 0.984 127 G CA 0.449 45.539 45.100 -0.018 0.000 0.633 127 G HN 1.253 nan 8.290 nan 0.000 0.525 128 T N 2.515 117.077 114.554 0.012 0.000 2.902 128 T HA 0.484 5.051 4.350 0.362 0.000 0.301 128 T C 0.362 175.104 174.700 0.070 0.000 1.012 128 T CA 0.436 62.565 62.100 0.048 0.000 1.151 128 T CB 1.047 69.965 68.868 0.083 0.000 0.946 128 T HN 0.265 nan 8.240 nan 0.000 0.542 129 I N 4.047 124.650 120.570 0.054 0.000 2.465 129 I HA 0.364 4.751 4.170 0.362 0.000 0.291 129 I C 0.106 176.238 176.117 0.026 0.000 1.014 129 I CA -0.808 60.517 61.300 0.042 0.000 1.093 129 I CB 1.579 39.586 38.000 0.012 0.000 1.267 129 I HN 0.488 nan 8.210 nan 0.000 0.431 130 L N 4.368 125.591 121.223 -0.001 0.000 2.375 130 L HA 0.526 5.083 4.340 0.362 0.000 0.271 130 L C 0.950 177.795 176.870 -0.042 0.000 1.107 130 L CA -0.561 54.245 54.840 -0.057 0.000 0.806 130 L CB 1.233 43.195 42.059 -0.162 0.000 1.146 130 L HN 0.708 nan 8.230 nan 0.000 0.447 131 A N 2.468 125.264 122.820 -0.041 0.000 2.466 131 A HA 0.030 4.567 4.320 0.362 0.000 0.238 131 A C 0.214 177.775 177.584 -0.038 0.000 1.074 131 A CA -0.247 51.772 52.037 -0.029 0.000 0.774 131 A CB -0.112 18.873 19.000 -0.025 0.000 1.015 131 A HN 0.810 nan 8.150 nan 0.000 0.498 132 N N 0.631 119.315 118.700 -0.028 0.000 2.294 132 N HA -0.086 4.871 4.740 0.362 0.000 0.248 132 N C 0.546 176.035 175.510 -0.036 0.000 1.242 132 N CA 1.626 54.657 53.050 -0.033 0.000 0.848 132 N CB -0.122 38.349 38.487 -0.028 0.000 1.084 132 N HN 0.763 nan 8.380 nan 0.000 0.457 133 N N 0.086 118.760 118.700 -0.044 0.000 2.776 133 N HA -0.211 4.746 4.740 0.362 0.000 0.250 133 N C -1.334 174.140 175.510 -0.059 0.000 1.112 133 N CA 1.000 54.024 53.050 -0.043 0.000 0.733 133 N CB -1.221 37.258 38.487 -0.013 0.000 1.097 133 N HN 0.450 nan 8.380 nan 0.000 0.558 134 S N 1.096 116.742 115.700 -0.089 0.000 2.564 134 S HA 0.297 4.984 4.470 0.362 0.000 0.278 134 S C -2.256 172.251 174.600 -0.156 0.000 1.333 134 S CA -0.665 57.472 58.200 -0.106 0.000 1.048 134 S CB 1.079 64.198 63.200 -0.134 0.000 0.900 134 S HN 0.169 nan 8.310 nan 0.000 0.505 135 P HA 0.339 nan 4.420 nan 0.000 0.276 135 P C -0.970 176.227 177.300 -0.172 0.000 1.243 135 P CA -0.230 62.782 63.100 -0.146 0.000 0.768 135 P CB 0.059 31.832 31.700 0.122 0.000 0.856 136 c N 3.557 121.916 118.600 -0.401 0.000 3.173 136 c HA 0.539 5.326 4.570 0.362 0.000 0.310 136 c C -0.893 172.970 174.090 -0.378 0.000 1.306 136 c CA -0.489 55.707 56.329 -0.222 0.000 1.426 136 c CB 1.404 43.756 42.510 -0.264 0.000 1.800 136 c HN 0.492 nan 8.230 nan 0.000 0.470 137 Y N 0.907 121.181 120.300 -0.043 0.000 2.376 137 Y HA 0.654 5.419 4.550 0.358 0.000 0.340 137 Y C 0.160 175.946 175.900 -0.190 0.000 0.965 137 Y CA -0.519 57.520 58.100 -0.100 0.000 1.078 137 Y CB 1.271 39.635 38.460 -0.159 0.000 1.193 137 Y HN 0.638 nan 8.280 nan 0.000 0.452 138 I N 3.573 124.144 120.570 0.002 0.000 2.440 138 I HA 0.473 4.860 4.170 0.362 0.000 0.294 138 I C -0.380 175.677 176.117 -0.100 0.000 0.995 138 I CA -0.133 61.151 61.300 -0.028 0.000 1.306 138 I CB 0.919 38.981 38.000 0.103 0.000 1.407 138 I HN 0.787 nan 8.210 nan 0.000 0.501 139 T N 2.786 117.235 114.554 -0.175 0.000 2.893 139 T HA 0.927 5.494 4.350 0.362 0.000 0.291 139 T C -0.370 174.210 174.700 -0.202 0.000 1.028 139 T CA -0.512 61.422 62.100 -0.277 0.000 0.995 139 T CB 1.901 70.466 68.868 -0.506 0.000 1.051 139 T HN 1.039 nan 8.240 nan 0.000 0.470 140 G N 0.042 108.662 108.800 -0.299 0.000 2.313 140 G HA2 0.357 4.534 3.960 0.362 0.000 0.296 140 G HA3 0.357 4.534 3.960 0.362 0.000 0.296 140 G C -1.213 173.475 174.900 -0.354 0.000 1.356 140 G CA -0.851 44.091 45.100 -0.263 0.000 0.833 140 G HN 0.668 nan 8.290 nan 0.000 0.552 141 W N 1.164 122.418 121.300 -0.076 0.000 3.102 141 W HA 0.388 5.137 4.660 0.148 0.000 0.401 141 W C 1.127 177.579 176.519 -0.112 0.000 1.070 141 W CA -0.115 57.115 57.345 -0.192 0.000 1.921 141 W CB 0.784 29.941 29.460 -0.506 0.000 1.118 141 W HN 0.814 nan 8.180 nan 0.000 0.647 142 G N 0.995 109.902 108.800 0.178 0.000 2.631 142 G HA2 0.301 4.478 3.960 0.362 0.000 0.271 142 G HA3 0.301 4.478 3.960 0.362 0.000 0.271 142 G C 0.116 175.089 174.900 0.121 0.000 1.302 142 G CA -0.692 44.514 45.100 0.178 0.000 1.002 142 G HN -0.044 nan 8.290 nan 0.000 0.519 143 L N -0.183 121.109 121.223 0.116 0.000 2.543 143 L HA 0.044 4.601 4.340 0.362 0.000 0.285 143 L C 2.021 178.933 176.870 0.070 0.000 1.236 143 L CA 0.463 55.356 54.840 0.089 0.000 0.871 143 L CB 0.461 42.570 42.059 0.084 0.000 1.121 143 L HN 0.780 nan 8.230 nan 0.000 0.501 144 T N -0.725 113.865 114.554 0.060 0.000 3.081 144 T HA 0.204 4.771 4.350 0.362 0.000 0.250 144 T C 0.802 175.529 174.700 0.045 0.000 1.100 144 T CA 0.012 62.141 62.100 0.049 0.000 1.038 144 T CB 0.266 69.160 68.868 0.044 0.000 0.962 144 T HN 0.617 nan 8.240 nan 0.000 0.516 148 N N 0.375 119.102 118.700 0.044 0.000 2.714 148 N HA -0.158 4.799 4.740 0.362 0.000 0.250 148 N C 0.613 176.148 175.510 0.043 0.000 1.117 148 N CA 1.503 54.578 53.050 0.042 0.000 0.719 148 N CB -0.885 37.622 38.487 0.034 0.000 1.081 148 N HN 0.923 nan 8.380 nan 0.000 0.557 149 G N -0.156 108.673 108.800 0.047 0.000 2.773 149 G HA2 0.493 4.670 3.960 0.362 0.000 0.186 149 G HA3 0.493 4.670 3.960 0.362 0.000 0.186 149 G C 0.048 174.981 174.900 0.055 0.000 1.411 149 G CA 0.019 45.147 45.100 0.047 0.000 1.054 149 G HN 0.334 nan 8.290 nan 0.000 0.579 150 Q N -1.009 118.825 119.800 0.056 0.000 2.413 150 Q HA 0.604 5.161 4.340 0.362 0.000 0.276 150 Q C -0.793 175.250 176.000 0.072 0.000 1.099 150 Q CA -0.908 54.933 55.803 0.063 0.000 0.814 150 Q CB 1.912 30.681 28.738 0.052 0.000 1.379 150 Q HN 0.361 nan 8.270 nan 0.000 0.436 151 L N 1.655 122.928 121.223 0.084 0.000 2.529 151 L HA 0.176 4.733 4.340 0.362 0.000 0.287 151 L C 0.576 177.493 176.870 0.078 0.000 1.241 151 L CA -0.033 54.863 54.840 0.092 0.000 0.857 151 L CB 0.154 42.267 42.059 0.091 0.000 1.113 151 L HN 0.872 nan 8.230 nan 0.000 0.504 152 A N 2.990 125.867 122.820 0.094 0.000 2.425 152 A HA 0.103 4.640 4.320 0.362 0.000 0.242 152 A C 0.833 178.494 177.584 0.127 0.000 1.077 152 A CA -0.016 52.078 52.037 0.096 0.000 0.781 152 A CB 0.436 19.485 19.000 0.080 0.000 1.020 152 A HN 0.913 nan 8.150 nan 0.000 0.494 153 Q N -0.417 119.441 119.800 0.097 0.000 2.259 153 Q HA 0.027 4.584 4.340 0.362 0.000 0.201 153 Q C 0.518 176.604 176.000 0.143 0.000 0.938 153 Q CA 1.289 57.145 55.803 0.088 0.000 0.872 153 Q CB 0.072 28.838 28.738 0.047 0.000 0.971 153 Q HN 0.943 nan 8.270 nan 0.000 0.494 154 T N -1.346 113.256 114.554 0.080 0.000 2.895 154 T HA 0.447 5.014 4.350 0.362 0.000 0.283 154 T C -0.239 174.340 174.700 -0.201 0.000 1.014 154 T CA -0.925 61.131 62.100 -0.072 0.000 1.037 154 T CB 1.545 70.317 68.868 -0.160 0.000 1.006 154 T HN -0.008 nan 8.240 nan 0.000 0.468 155 L N 2.620 123.542 121.223 -0.502 0.000 2.540 155 L HA 0.213 4.770 4.340 0.362 0.000 0.276 155 L C 0.051 176.681 176.870 -0.400 0.000 1.212 155 L CA 0.792 55.124 54.840 -0.846 0.000 0.893 155 L CB -0.056 41.566 42.059 -0.727 0.000 1.138 155 L HN 0.635 nan 8.230 nan 0.000 0.491 156 Q N 4.564 124.143 119.800 -0.368 0.000 2.301 156 Q HA 0.448 5.005 4.340 0.362 0.000 0.267 156 Q C -1.059 174.862 176.000 -0.133 0.000 1.035 156 Q CA -0.571 55.137 55.803 -0.158 0.000 0.856 156 Q CB 2.030 30.709 28.738 -0.099 0.000 1.337 156 Q HN 0.753 nan 8.270 nan 0.000 0.450 157 Q N -0.717 119.071 119.800 -0.021 0.000 2.397 157 Q HA 0.884 5.441 4.340 0.362 0.000 0.275 157 Q C -1.678 174.418 176.000 0.160 0.000 1.090 157 Q CA -1.117 54.700 55.803 0.024 0.000 0.809 157 Q CB 2.293 31.058 28.738 0.045 0.000 1.362 157 Q HN 0.533 nan 8.270 nan 0.000 0.431 158 A N 1.837 124.794 122.820 0.229 0.000 2.486 158 A HA 0.482 5.019 4.320 0.362 0.000 0.300 158 A C -2.118 175.605 177.584 0.232 0.000 1.048 158 A CA -0.663 51.520 52.037 0.244 0.000 0.696 158 A CB 1.313 20.392 19.000 0.132 0.000 1.278 158 A HN 0.731 nan 8.150 nan 0.000 0.405 159 Y N 2.744 123.038 120.300 -0.010 0.000 2.436 159 Y HA 0.564 5.331 4.550 0.361 0.000 0.343 159 Y C -0.760 175.045 175.900 -0.158 0.000 1.008 159 Y CA -0.137 57.762 58.100 -0.335 0.000 1.241 159 Y CB 0.353 38.635 38.460 -0.297 0.000 1.153 159 Y HN 0.492 nan 8.280 nan 0.000 0.521 160 L N 9.968 130.859 121.223 -0.553 0.000 2.415 160 L HA 0.409 4.966 4.340 0.362 0.000 0.268 160 L C -2.535 174.053 176.870 -0.470 0.000 0.984 160 L CA -2.217 52.416 54.840 -0.344 0.000 0.853 160 L CB 1.725 43.707 42.059 -0.129 0.000 1.215 160 L HN 0.528 nan 8.230 nan 0.000 0.419 161 P HA 0.122 nan 4.420 nan 0.000 0.275 161 P C 0.005 177.202 177.300 -0.171 0.000 1.227 161 P CA -0.250 62.661 63.100 -0.315 0.000 0.781 161 P CB 0.663 32.264 31.700 -0.165 0.000 0.906 162 T N -0.670 113.789 114.554 -0.158 0.000 2.900 162 T HA 0.268 4.835 4.350 0.362 0.000 0.307 162 T C 0.042 174.713 174.700 -0.049 0.000 1.065 162 T CA -0.403 61.638 62.100 -0.098 0.000 1.105 162 T CB 0.011 68.814 68.868 -0.110 0.000 0.979 162 T HN 0.126 nan 8.240 nan 0.000 0.544 163 V N 3.875 123.779 119.914 -0.017 0.000 2.376 163 V HA 0.310 4.647 4.120 0.362 0.000 0.287 163 V C 0.040 176.115 176.094 -0.031 0.000 1.015 163 V CA -1.114 61.169 62.300 -0.027 0.000 0.834 163 V CB 0.978 32.802 31.823 0.003 0.000 1.001 163 V HN 1.152 nan 8.190 nan 0.000 0.428 164 D N 2.843 123.217 120.400 -0.043 0.000 2.361 164 D HA -0.070 4.787 4.640 0.362 0.000 0.239 164 D C 1.080 177.388 176.300 0.013 0.000 1.200 164 D CA -0.152 53.848 54.000 0.001 0.000 0.915 164 D CB 0.678 41.482 40.800 0.006 0.000 1.170 164 D HN 0.463 nan 8.370 nan 0.000 0.444 165 Y N 1.205 121.480 120.300 -0.041 0.000 2.151 165 Y HA -0.253 4.513 4.550 0.360 0.000 0.284 165 Y C 2.455 178.332 175.900 -0.038 0.000 1.166 165 Y CA 2.753 60.836 58.100 -0.029 0.000 1.163 165 Y CB -0.674 37.776 38.460 -0.017 0.000 0.974 165 Y HN 0.506 nan 8.280 nan 0.000 0.511 166 A N 0.140 122.936 122.820 -0.041 0.000 1.940 166 A HA -0.191 4.346 4.320 0.362 0.000 0.219 166 A C 2.294 179.745 177.584 -0.221 0.000 1.176 166 A CA 2.169 54.128 52.037 -0.130 0.000 0.631 166 A CB -1.035 17.953 19.000 -0.019 0.000 0.814 166 A HN 0.601 nan 8.150 nan 0.000 0.446 167 I N -0.268 120.156 120.570 -0.244 0.000 2.339 167 I HA -0.213 4.175 4.170 0.362 0.000 0.245 167 I C 2.686 178.474 176.117 -0.549 0.000 1.096 167 I CA 1.182 62.240 61.300 -0.403 0.000 1.408 167 I CB -0.367 37.362 38.000 -0.451 0.000 1.092 167 I HN 0.621 nan 8.210 nan 0.000 0.423 168 C N -0.165 118.905 119.300 -0.385 0.000 2.456 168 C HA 0.041 4.718 4.460 0.362 0.000 0.279 168 C C 2.067 177.045 174.990 -0.020 0.000 1.427 168 C CA -0.062 58.859 59.018 -0.163 0.000 1.778 168 C CB -1.910 25.861 27.740 0.051 0.000 1.842 168 C HN 0.517 nan 8.230 nan 0.000 0.531 169 S N 1.497 117.045 115.700 -0.254 0.000 3.812 169 S HA 0.301 4.988 4.470 0.362 0.000 0.195 169 S C 1.120 175.646 174.600 -0.123 0.000 1.460 169 S CA 0.531 58.581 58.200 -0.250 0.000 1.052 169 S CB -0.802 61.962 63.200 -0.728 0.000 1.385 169 S HN 1.220 nan 8.310 nan 0.000 0.490 170 S N -0.043 115.693 115.700 0.061 0.000 2.530 170 S HA -0.358 4.329 4.470 0.362 0.000 0.335 170 S C 0.710 175.229 174.600 -0.136 0.000 1.182 170 S CA 1.830 60.010 58.200 -0.035 0.000 1.161 170 S CB -1.480 61.689 63.200 -0.052 0.000 0.578 170 S HN 0.782 nan 8.310 nan 0.000 0.535 171 Y N -0.953 119.290 120.300 -0.095 0.000 2.984 171 Y HA 0.473 5.239 4.550 0.360 0.000 0.193 171 Y C 1.939 177.727 175.900 -0.186 0.000 0.897 171 Y CA 0.056 58.067 58.100 -0.149 0.000 1.183 171 Y CB -0.613 37.828 38.460 -0.032 0.000 1.064 171 Y HN 0.205 nan 8.280 nan 0.000 0.462 172 W N 0.204 121.613 121.300 0.181 0.000 3.177 172 W HA 0.350 5.228 4.660 0.363 0.000 0.309 172 W C 1.219 177.780 176.519 0.070 0.000 1.224 172 W CA 0.655 58.070 57.345 0.115 0.000 1.718 172 W CB -0.024 29.517 29.460 0.135 0.000 1.078 172 W HN 0.643 nan 8.180 nan 0.000 0.618 173 G N 1.319 110.259 108.800 0.232 0.000 2.582 173 G HA2 -0.429 3.748 3.960 0.362 0.000 0.288 173 G HA3 -0.429 3.748 3.960 0.362 0.000 0.288 173 G C 0.968 175.943 174.900 0.126 0.000 1.247 173 G CA 0.912 46.091 45.100 0.132 0.000 0.972 173 G HN 0.405 nan 8.290 nan 0.000 0.557 174 S N -0.767 114.995 115.700 0.105 0.000 2.720 174 S HA 0.180 4.867 4.470 0.362 0.000 0.222 174 S C 1.795 176.465 174.600 0.117 0.000 0.958 174 S CA 1.567 59.825 58.200 0.097 0.000 0.943 174 S CB 0.059 63.302 63.200 0.071 0.000 0.779 174 S HN 0.836 nan 8.310 nan 0.000 0.526 175 T N 1.477 116.139 114.554 0.179 0.000 2.951 175 T HA 0.094 4.661 4.350 0.362 0.000 0.268 175 T C 0.756 175.539 174.700 0.137 0.000 1.073 175 T CA 0.631 62.839 62.100 0.180 0.000 1.134 175 T CB -0.076 69.031 68.868 0.397 0.000 0.884 175 T HN 0.385 nan 8.240 nan 0.000 0.479 176 V N 1.589 121.596 119.914 0.155 0.000 2.716 176 V HA 0.488 4.825 4.120 0.362 0.000 0.304 176 V C -0.760 175.452 176.094 0.196 0.000 1.053 176 V CA -0.636 61.734 62.300 0.117 0.000 0.984 176 V CB 1.482 33.349 31.823 0.074 0.000 1.021 176 V HN 0.053 nan 8.190 nan 0.000 0.467 177 K N 3.346 123.854 120.400 0.180 0.000 2.400 177 K HA 0.382 4.919 4.320 0.362 0.000 0.246 177 K C 0.340 176.995 176.600 0.091 0.000 0.995 177 K CA -0.820 55.561 56.287 0.157 0.000 0.840 177 K CB 1.142 33.650 32.500 0.013 0.000 1.293 177 K HN 0.584 nan 8.250 nan 0.000 0.445 178 N N 0.422 119.029 118.700 -0.155 0.000 2.520 178 N HA -0.122 4.835 4.740 0.362 0.000 0.185 178 N C 0.739 176.167 175.510 -0.137 0.000 1.068 178 N CA 1.099 53.958 53.050 -0.318 0.000 0.911 178 N CB 0.130 38.331 38.487 -0.478 0.000 0.961 178 N HN 0.522 nan 8.380 nan 0.000 0.446 179 S N -1.292 114.353 115.700 -0.092 0.000 2.701 179 S HA 0.199 4.886 4.470 0.362 0.000 0.220 179 S C 0.491 175.111 174.600 0.034 0.000 0.954 179 S CA -0.178 57.990 58.200 -0.053 0.000 0.936 179 S CB -0.261 62.883 63.200 -0.093 0.000 0.777 179 S HN 0.149 nan 8.310 nan 0.000 0.518 180 M N 0.953 120.569 119.600 0.028 0.000 2.662 180 M HA 0.563 5.260 4.480 0.362 0.000 0.310 180 M C -1.309 175.028 176.300 0.061 0.000 1.204 180 M CA -0.820 54.505 55.300 0.042 0.000 0.891 180 M CB 2.499 35.098 32.600 -0.002 0.000 1.732 180 M HN -0.119 nan 8.290 nan 0.000 0.467 181 V N 0.536 120.500 119.914 0.084 0.000 2.555 181 V HA 0.475 4.812 4.120 0.362 0.000 0.302 181 V C -0.864 175.318 176.094 0.147 0.000 1.038 181 V CA -0.785 61.569 62.300 0.091 0.000 0.887 181 V CB 1.814 33.665 31.823 0.046 0.000 0.991 181 V HN 0.952 nan 8.190 nan 0.000 0.434 182 C N 3.517 122.884 119.300 0.111 0.000 2.411 182 C HA 0.969 5.646 4.460 0.362 0.000 0.330 182 C C 0.451 175.531 174.990 0.150 0.000 1.224 182 C CA -0.475 58.631 59.018 0.147 0.000 1.770 182 C CB 0.707 28.522 27.740 0.126 0.000 2.297 182 C HN 1.075 nan 8.230 nan 0.000 0.507 183 A N 2.196 125.159 122.820 0.238 0.000 2.520 183 A HA 0.927 5.464 4.320 0.362 0.000 0.298 183 A C 0.064 177.736 177.584 0.145 0.000 1.051 183 A CA 0.491 52.603 52.037 0.125 0.000 0.690 183 A CB 0.949 19.944 19.000 -0.009 0.000 1.281 183 A HN 2.428 nan 8.150 nan 0.000 0.402 184 G N 0.808 109.645 108.800 0.063 0.000 2.545 184 G HA2 0.423 4.600 3.960 0.362 0.000 0.240 184 G HA3 0.423 4.600 3.960 0.362 0.000 0.240 184 G C 1.421 176.382 174.900 0.103 0.000 1.172 184 G CA 1.407 46.547 45.100 0.067 0.000 0.949 184 G HN 2.868 nan 8.290 nan 0.000 0.574 185 G N -0.293 108.566 108.800 0.099 0.000 2.136 185 G HA2 -0.036 4.141 3.960 0.362 0.000 0.242 185 G HA3 -0.036 4.141 3.960 0.362 0.000 0.242 185 G C 0.856 175.775 174.900 0.033 0.000 0.989 185 G CA 1.518 46.664 45.100 0.077 0.000 0.682 185 G HN 2.229 nan 8.290 nan 0.000 0.522 186 D N 0.035 120.458 120.400 0.038 0.000 2.355 186 D HA 0.310 5.167 4.640 0.362 0.000 0.218 186 D C 1.771 178.076 176.300 0.009 0.000 1.004 186 D CA 0.889 54.906 54.000 0.028 0.000 0.880 186 D CB -0.652 40.175 40.800 0.045 0.000 0.911 186 D HN 1.649 nan 8.370 nan 0.000 0.528 187 G N 0.995 109.798 108.800 0.004 0.000 2.142 187 G HA2 -0.322 3.855 3.960 0.362 0.000 0.225 187 G HA3 -0.322 3.855 3.960 0.362 0.000 0.225 187 G C 0.010 174.916 174.900 0.011 0.000 1.015 187 G CA -0.121 44.976 45.100 -0.005 0.000 0.716 187 G HN 0.452 nan 8.290 nan 0.000 0.508 188 R N -0.082 120.449 120.500 0.052 0.000 2.457 188 R HA 0.221 4.778 4.340 0.362 0.000 0.274 188 R C 0.544 176.881 176.300 0.062 0.000 0.935 188 R CA 1.558 57.695 56.100 0.062 0.000 1.115 188 R CB 0.206 30.552 30.300 0.077 0.000 0.860 188 R HN 0.770 nan 8.270 nan 0.000 0.426 189 S N 0.507 116.246 115.700 0.065 0.000 2.586 189 S HA 0.391 5.078 4.470 0.362 0.000 0.277 189 S C -0.263 174.375 174.600 0.063 0.000 1.131 189 S CA -0.323 57.917 58.200 0.067 0.000 0.848 189 S CB 1.230 64.465 63.200 0.058 0.000 1.091 189 S HN 0.791 nan 8.310 nan 0.000 0.453 190 G N 1.094 109.926 108.800 0.054 0.000 2.732 190 G HA2 0.478 4.655 3.960 0.362 0.000 0.244 190 G HA3 0.478 4.655 3.960 0.362 0.000 0.244 190 G C 0.172 175.095 174.900 0.038 0.000 1.226 190 G CA 0.478 45.598 45.100 0.032 0.000 0.860 190 G HN 1.149 nan 8.290 nan 0.000 0.583 191 C N -1.954 117.377 119.300 0.052 0.000 3.258 191 C HA 0.453 5.130 4.460 0.362 0.000 0.376 191 C C -0.497 174.549 174.990 0.093 0.000 1.869 191 C CA -0.954 58.106 59.018 0.070 0.000 1.189 191 C CB 1.002 28.787 27.740 0.074 0.000 2.230 191 C HN 0.658 nan 8.230 nan 0.000 0.432 192 Q N 0.725 120.588 119.800 0.104 0.000 2.262 192 Q HA 0.443 5.000 4.340 0.362 0.000 0.272 192 Q C 0.955 177.055 176.000 0.167 0.000 1.076 192 Q CA 1.833 57.713 55.803 0.128 0.000 0.905 192 Q CB 0.017 28.823 28.738 0.113 0.000 1.182 192 Q HN 1.307 nan 8.270 nan 0.000 0.390 193 G N 2.826 111.743 108.800 0.196 0.000 2.218 193 G HA2 -0.204 3.973 3.960 0.362 0.000 0.216 193 G HA3 -0.204 3.973 3.960 0.362 0.000 0.216 193 G C 0.460 175.563 174.900 0.337 0.000 0.994 193 G CA 0.069 45.344 45.100 0.291 0.000 0.637 193 G HN 0.606 nan 8.290 nan 0.000 0.505 194 D N 0.868 121.396 120.400 0.214 0.000 2.346 194 D HA 0.212 5.069 4.640 0.362 0.000 0.206 194 D C 1.369 177.746 176.300 0.127 0.000 1.001 194 D CA 0.617 54.721 54.000 0.172 0.000 0.871 194 D CB 0.164 41.028 40.800 0.105 0.000 0.943 194 D HN 0.319 nan 8.370 nan 0.000 0.518 195 S N -0.431 115.340 115.700 0.118 0.000 2.573 195 S HA 0.264 4.951 4.470 0.362 0.000 0.297 195 S C 1.547 176.143 174.600 -0.006 0.000 1.280 195 S CA 0.974 59.221 58.200 0.078 0.000 1.061 195 S CB 0.762 64.059 63.200 0.161 0.000 0.812 195 S HN 0.490 nan 8.310 nan 0.000 0.500 196 G N 2.223 110.996 108.800 -0.046 0.000 2.253 196 G HA2 -0.191 3.986 3.960 0.362 0.000 0.251 196 G HA3 -0.191 3.986 3.960 0.362 0.000 0.251 196 G C 0.411 175.315 174.900 0.007 0.000 0.998 196 G CA 0.023 45.084 45.100 -0.066 0.000 0.621 196 G HN 1.120 nan 8.290 nan 0.000 0.524 197 G N 0.636 109.465 108.800 0.049 0.000 2.557 197 G HA2 0.687 4.864 3.960 0.362 0.000 0.292 197 G HA3 0.687 4.864 3.960 0.362 0.000 0.292 197 G C -2.178 172.728 174.900 0.011 0.000 1.237 197 G CA -0.493 44.638 45.100 0.051 0.000 0.978 197 G HN 0.326 nan 8.290 nan 0.000 0.498 198 P HA 0.277 nan 4.420 nan 0.000 0.282 198 P C -1.037 176.031 177.300 -0.385 0.000 1.249 198 P CA -0.521 62.395 63.100 -0.306 0.000 0.806 198 P CB 1.956 33.293 31.700 -0.606 0.000 0.984 199 L N 4.182 125.152 121.223 -0.421 0.000 2.280 199 L HA 0.358 4.915 4.340 0.362 0.000 0.287 199 L C -0.221 176.415 176.870 -0.390 0.000 1.023 199 L CA -0.370 54.156 54.840 -0.525 0.000 0.819 199 L CB 0.109 41.602 42.059 -0.943 0.000 1.212 199 L HN 0.355 nan 8.230 nan 0.000 0.420 200 H N 4.439 123.419 119.070 -0.149 0.000 2.488 200 H HA 0.424 5.193 4.556 0.354 0.000 0.322 200 H C -0.859 174.606 175.328 0.229 0.000 1.078 200 H CA -0.576 55.512 56.048 0.066 0.000 1.260 200 H CB 1.221 30.956 29.762 -0.046 0.000 1.425 200 H HN 0.582 nan 8.280 nan 0.000 0.471 201 c N 3.889 122.718 118.600 0.381 0.000 2.498 201 c HA 0.209 4.996 4.570 0.362 0.000 0.316 201 c C 0.213 174.379 174.090 0.125 0.000 1.209 201 c CA -0.929 55.497 56.329 0.162 0.000 1.518 201 c CB 1.407 43.762 42.510 -0.258 0.000 2.147 201 c HN 0.640 nan 8.230 nan 0.000 0.483 202 L N 4.146 125.322 121.223 -0.077 0.000 2.283 202 L HA 0.655 5.212 4.340 0.362 0.000 0.287 202 L C -0.569 176.199 176.870 -0.170 0.000 1.073 202 L CA 0.533 55.151 54.840 -0.370 0.000 0.822 202 L CB 0.376 42.123 42.059 -0.520 0.000 1.186 202 L HN 0.564 nan 8.230 nan 0.000 0.436 203 V N 5.375 125.226 119.914 -0.103 0.000 2.525 203 V HA 0.410 4.747 4.120 0.362 0.000 0.299 203 V C 0.043 176.121 176.094 -0.027 0.000 1.034 203 V CA -0.964 61.311 62.300 -0.041 0.000 0.863 203 V CB 1.522 33.362 31.823 0.028 0.000 0.999 203 V HN 0.781 nan 8.190 nan 0.000 0.423 204 N N 3.814 122.496 118.700 -0.030 0.000 2.727 204 N HA -0.225 4.732 4.740 0.362 0.000 0.249 204 N C 1.197 176.689 175.510 -0.030 0.000 1.048 204 N CA 1.702 54.740 53.050 -0.021 0.000 0.714 204 N CB -0.946 37.539 38.487 -0.003 0.000 0.959 204 N HN 1.599 nan 8.380 nan 0.000 0.544 205 G N -2.036 106.728 108.800 -0.060 0.000 2.199 205 G HA2 -0.301 3.876 3.960 0.362 0.000 0.254 205 G HA3 -0.301 3.876 3.960 0.362 0.000 0.254 205 G C -0.179 174.671 174.900 -0.084 0.000 0.982 205 G CA 0.531 45.590 45.100 -0.069 0.000 0.632 205 G HN 0.448 nan 8.290 nan 0.000 0.529 206 Q N -0.751 119.004 119.800 -0.074 0.000 2.348 206 Q HA 0.609 5.166 4.340 0.362 0.000 0.271 206 Q C -0.990 174.976 176.000 -0.056 0.000 1.067 206 Q CA -0.813 54.972 55.803 -0.030 0.000 0.839 206 Q CB 1.581 30.343 28.738 0.040 0.000 1.354 206 Q HN 0.273 nan 8.270 nan 0.000 0.447 207 Y N 0.164 120.548 120.300 0.139 0.000 2.304 207 Y HA 0.505 5.276 4.550 0.368 0.000 0.328 207 Y C 0.276 176.310 175.900 0.225 0.000 1.123 207 Y CA -0.119 58.114 58.100 0.223 0.000 1.218 207 Y CB 1.438 40.082 38.460 0.307 0.000 1.207 207 Y HN 0.618 nan 8.280 nan 0.000 0.495 208 A N 2.045 125.117 122.820 0.420 0.000 2.469 208 A HA 0.737 5.274 4.320 0.362 0.000 0.299 208 A C -1.524 176.261 177.584 0.336 0.000 1.098 208 A CA -0.811 51.412 52.037 0.310 0.000 0.737 208 A CB 1.072 20.183 19.000 0.185 0.000 1.312 208 A HN 0.450 nan 8.150 nan 0.000 0.414 209 V N 3.070 123.078 119.914 0.157 0.000 2.356 209 V HA 0.173 4.510 4.120 0.362 0.000 0.258 209 V C 0.780 176.864 176.094 -0.016 0.000 1.065 209 V CA 0.057 62.383 62.300 0.043 0.000 0.935 209 V CB -0.315 31.500 31.823 -0.013 0.000 1.061 209 V HN 1.000 nan 8.190 nan 0.000 0.484 210 H N 3.141 122.169 119.070 -0.070 0.000 2.562 210 H HA 0.267 5.038 4.556 0.359 0.000 0.267 210 H C 1.071 176.346 175.328 -0.088 0.000 0.959 210 H CA 0.682 56.692 56.048 -0.064 0.000 1.204 210 H CB 1.424 31.140 29.762 -0.078 0.000 1.430 210 H HN 0.685 nan 8.280 nan 0.000 0.545 211 G N 0.480 109.249 108.800 -0.051 0.000 2.612 211 G HA2 0.447 4.624 3.960 0.362 0.000 0.298 211 G HA3 0.447 4.624 3.960 0.362 0.000 0.298 211 G C -1.367 173.560 174.900 0.046 0.000 1.336 211 G CA -0.343 44.739 45.100 -0.031 0.000 0.953 211 G HN -0.021 nan 8.290 nan 0.000 0.482 212 V N 1.337 121.337 119.914 0.142 0.000 2.378 212 V HA 0.334 4.671 4.120 0.362 0.000 0.288 212 V C 0.434 176.629 176.094 0.168 0.000 1.016 212 V CA -0.657 61.707 62.300 0.106 0.000 0.840 212 V CB 1.336 33.158 31.823 -0.000 0.000 0.994 212 V HN 0.819 nan 8.190 nan 0.000 0.431 213 T N 3.543 118.204 114.554 0.179 0.000 2.871 213 T HA 0.049 4.616 4.350 0.362 0.000 0.296 213 T C 1.043 175.686 174.700 -0.094 0.000 0.998 213 T CA 0.868 62.913 62.100 -0.092 0.000 1.162 213 T CB 0.953 69.794 68.868 -0.045 0.000 0.947 213 T HN 0.826 nan 8.240 nan 0.000 0.536 214 S N 2.458 118.029 115.700 -0.216 0.000 2.891 214 S HA 0.450 5.137 4.470 0.362 0.000 0.247 214 S C -0.128 174.528 174.600 0.094 0.000 1.063 214 S CA -0.371 57.847 58.200 0.031 0.000 0.857 214 S CB 0.208 63.425 63.200 0.029 0.000 0.800 214 S HN 0.682 nan 8.310 nan 0.000 0.540 215 F N 0.179 119.989 119.950 -0.233 0.000 2.713 215 F HA 0.729 5.471 4.527 0.358 0.000 0.311 215 F C -0.193 175.511 175.800 -0.160 0.000 1.141 215 F CA -0.666 57.214 58.000 -0.200 0.000 0.939 215 F CB 1.142 40.013 39.000 -0.215 0.000 1.325 215 F HN 0.042 nan 8.300 nan 0.000 0.453 216 V N -0.066 119.974 119.914 0.209 0.000 5.886 216 V HA 0.595 4.932 4.120 0.362 0.000 0.121 216 V C 0.890 177.297 176.094 0.522 0.000 1.034 216 V CA -0.298 62.178 62.300 0.293 0.000 1.307 216 V CB 0.494 32.407 31.823 0.150 0.000 2.430 216 V HN 0.839 nan 8.190 nan 0.000 0.319 217 R N -0.639 119.945 120.500 0.141 0.000 2.279 217 R HA 0.495 5.052 4.340 0.362 0.000 0.195 217 R C 2.109 178.436 176.300 0.046 0.000 0.905 217 R CA 0.309 56.458 56.100 0.081 0.000 1.044 217 R CB 0.139 30.473 30.300 0.056 0.000 1.056 217 R HN 0.496 nan 8.270 nan 0.000 0.535 218 L N -0.000 121.238 121.223 0.025 0.000 2.109 218 L HA 0.055 4.612 4.340 0.362 0.000 0.207 218 L C 1.043 177.920 176.870 0.012 0.000 1.086 218 L CA 0.976 55.818 54.840 0.003 0.000 0.760 218 L CB -0.038 42.004 42.059 -0.028 0.000 0.910 218 L HN 0.267 nan 8.230 nan 0.000 0.437 219 G N -3.249 105.565 108.800 0.024 0.000 2.356 219 G HA2 0.112 4.289 3.960 0.362 0.000 0.294 219 G HA3 0.112 4.289 3.960 0.362 0.000 0.294 219 G C -0.877 174.051 174.900 0.046 0.000 1.423 219 G CA -0.556 44.562 45.100 0.029 0.000 0.806 219 G HN -0.173 nan 8.290 nan 0.000 0.527 220 C N 0.361 119.690 119.300 0.048 0.000 2.460 220 C HA 0.538 5.215 4.460 0.362 0.000 0.322 220 C C 0.507 175.526 174.990 0.049 0.000 1.333 220 C CA 0.104 59.157 59.018 0.058 0.000 1.631 220 C CB -2.474 25.299 27.740 0.055 0.000 1.672 220 C HN 0.812 nan 8.230 nan 0.000 0.596 221 V N -0.549 119.355 119.914 -0.017 0.000 2.287 221 V HA -0.017 4.320 4.120 0.362 0.000 0.281 221 V C -0.064 175.974 176.094 -0.093 0.000 1.767 221 V CA -0.574 61.689 62.300 -0.062 0.000 0.736 221 V CB -0.291 31.478 31.823 -0.090 0.000 1.269 221 V HN 0.309 nan 8.190 nan 0.000 0.425 222 T N 6.134 120.625 114.554 -0.105 0.000 2.902 222 T HA 0.363 4.930 4.350 0.362 0.000 0.301 222 T C 0.949 175.500 174.700 -0.247 0.000 1.012 222 T CA 0.672 62.692 62.100 -0.134 0.000 1.151 222 T CB 0.182 68.982 68.868 -0.113 0.000 0.946 222 T HN 0.845 nan 8.240 nan 0.000 0.542 223 R N 0.423 120.733 120.500 -0.317 0.000 3.878 223 R HA -0.129 4.428 4.340 0.362 0.000 0.330 223 R C -0.464 175.527 176.300 -0.515 0.000 1.186 223 R CA 0.657 56.368 56.100 -0.649 0.000 0.885 223 R CB -0.920 28.797 30.300 -0.972 0.000 1.377 223 R HN 0.427 nan 8.270 nan 0.000 0.523 224 K N 0.450 120.661 120.400 -0.316 0.000 2.762 224 K HA 0.267 4.804 4.320 0.362 0.000 0.180 224 K C -2.458 174.209 176.600 0.112 0.000 1.067 224 K CA -1.710 54.344 56.287 -0.387 0.000 0.973 224 K CB 1.549 33.737 32.500 -0.520 0.000 1.290 224 K HN 0.016 nan 8.250 nan 0.000 0.604 225 P HA -0.018 nan 4.420 nan 0.000 0.268 225 P C -0.086 177.420 177.300 0.343 0.000 1.208 225 P CA 0.060 63.353 63.100 0.321 0.000 0.777 225 P CB 0.361 32.260 31.700 0.331 0.000 0.875 226 T N 0.918 115.557 114.554 0.143 0.000 2.940 226 T HA 0.183 4.750 4.350 0.362 0.000 0.309 226 T C 0.296 174.782 174.700 -0.356 0.000 1.056 226 T CA -0.017 62.006 62.100 -0.130 0.000 1.137 226 T CB 0.030 68.783 68.868 -0.191 0.000 0.976 226 T HN 0.099 nan 8.240 nan 0.000 0.547 227 V N 3.990 123.419 119.914 -0.808 0.000 2.459 227 V HA 0.571 4.908 4.120 0.362 0.000 0.295 227 V C -0.592 174.940 176.094 -0.937 0.000 1.029 227 V CA -0.777 60.968 62.300 -0.926 0.000 0.874 227 V CB 0.909 31.682 31.823 -1.750 0.000 0.985 227 V HN 0.744 nan 8.190 nan 0.000 0.438 228 F N 0.730 120.493 119.950 -0.311 0.000 2.546 228 F HA 0.498 5.234 4.527 0.348 0.000 0.320 228 F C 0.829 176.554 175.800 -0.126 0.000 1.076 228 F CA -0.801 57.093 58.000 -0.177 0.000 0.928 228 F CB 1.814 40.745 39.000 -0.115 0.000 1.189 228 F HN 0.325 nan 8.300 nan 0.000 0.465 229 T N 1.842 116.441 114.554 0.074 0.000 2.888 229 T HA 0.082 4.649 4.350 0.362 0.000 0.301 229 T C 0.190 174.960 174.700 0.117 0.000 1.001 229 T CA -0.266 61.864 62.100 0.051 0.000 1.147 229 T CB 0.223 69.047 68.868 -0.074 0.000 0.931 229 T HN 0.463 nan 8.240 nan 0.000 0.541 230 R N 3.557 124.154 120.500 0.161 0.000 2.248 230 R HA 0.225 4.782 4.340 0.362 0.000 0.337 230 R C 0.979 177.406 176.300 0.212 0.000 1.085 230 R CA -0.305 55.884 56.100 0.149 0.000 0.934 230 R CB -0.031 30.329 30.300 0.100 0.000 1.034 230 R HN 0.521 nan 8.270 nan 0.000 0.465 231 V N 3.072 123.068 119.914 0.138 0.000 2.392 231 V HA -0.283 4.054 4.120 0.362 0.000 0.249 231 V C 2.166 178.344 176.094 0.140 0.000 1.059 231 V CA 2.334 64.721 62.300 0.144 0.000 1.051 231 V CB -0.407 31.437 31.823 0.035 0.000 0.658 231 V HN 0.942 nan 8.190 nan 0.000 0.455 232 S N 0.734 116.462 115.700 0.047 0.000 2.507 232 S HA -0.006 4.681 4.470 0.362 0.000 0.235 232 S C 1.799 176.398 174.600 -0.001 0.000 0.988 232 S CA 1.000 59.204 58.200 0.005 0.000 0.944 232 S CB -0.297 62.887 63.200 -0.027 0.000 0.762 232 S HN 0.577 nan 8.310 nan 0.000 0.526 233 A N -0.279 122.529 122.820 -0.020 0.000 2.208 233 A HA 0.347 4.884 4.320 0.362 0.000 0.209 233 A C 1.009 178.351 177.584 -0.403 0.000 1.161 233 A CA 0.220 52.114 52.037 -0.238 0.000 0.782 233 A CB -0.428 18.345 19.000 -0.377 0.000 0.816 233 A HN 0.659 nan 8.150 nan 0.000 0.477 234 Y N -1.326 119.020 120.300 0.077 0.000 2.675 234 Y HA 0.250 5.022 4.550 0.369 0.000 0.248 234 Y C 1.496 177.513 175.900 0.195 0.000 1.161 234 Y CA -0.815 57.386 58.100 0.169 0.000 1.203 234 Y CB 0.444 39.011 38.460 0.177 0.000 1.262 234 Y HN 0.121 nan 8.280 nan 0.000 0.544 235 I N 0.137 120.817 120.570 0.182 0.000 2.163 235 I HA -0.307 4.080 4.170 0.362 0.000 0.243 235 I C 2.443 178.616 176.117 0.093 0.000 1.085 235 I CA 2.016 63.382 61.300 0.110 0.000 1.347 235 I CB -1.367 36.659 38.000 0.043 0.000 1.044 235 I HN 0.283 nan 8.210 nan 0.000 0.408 236 S N -0.129 115.631 115.700 0.099 0.000 2.368 236 S HA -0.254 4.433 4.470 0.362 0.000 0.225 236 S C 1.902 176.560 174.600 0.097 0.000 1.030 236 S CA 0.902 59.145 58.200 0.071 0.000 0.999 236 S CB -1.222 62.017 63.200 0.065 0.000 0.844 236 S HN 0.583 nan 8.310 nan 0.000 0.459 237 W N 2.441 123.760 121.300 0.032 0.000 2.333 237 W HA -0.049 4.823 4.660 0.352 0.000 0.316 237 W C 1.852 178.351 176.519 -0.033 0.000 1.215 237 W CA 1.414 58.777 57.345 0.029 0.000 1.278 237 W CB -0.573 28.995 29.460 0.180 0.000 1.154 237 W HN 0.254 nan 8.180 nan 0.000 0.486 238 I N 0.970 121.521 120.570 -0.032 0.000 2.163 238 I HA -0.404 3.983 4.170 0.362 0.000 0.243 238 I C 2.193 178.058 176.117 -0.420 0.000 1.085 238 I CA 1.721 62.820 61.300 -0.335 0.000 1.347 238 I CB -0.845 37.121 38.000 -0.057 0.000 1.044 238 I HN 0.056 nan 8.210 nan 0.000 0.408 239 N N 1.011 119.567 118.700 -0.240 0.000 2.166 239 N HA -0.161 4.796 4.740 0.362 0.000 0.186 239 N C 1.574 176.919 175.510 -0.276 0.000 1.019 239 N CA 1.207 54.119 53.050 -0.231 0.000 0.856 239 N CB -0.619 37.792 38.487 -0.126 0.000 0.993 239 N HN 0.351 nan 8.380 nan 0.000 0.426 240 N N 0.537 119.073 118.700 -0.273 0.000 2.120 240 N HA -0.076 4.881 4.740 0.362 0.000 0.188 240 N C 1.863 177.155 175.510 -0.364 0.000 1.024 240 N CA 0.554 53.448 53.050 -0.260 0.000 0.852 240 N CB -0.518 37.846 38.487 -0.204 0.000 1.003 240 N HN 0.043 nan 8.380 nan 0.000 0.424 241 V N 1.546 121.105 119.914 -0.591 0.000 2.307 241 V HA -0.141 4.196 4.120 0.362 0.000 0.245 241 V C 2.237 177.979 176.094 -0.586 0.000 1.045 241 V CA 1.185 63.103 62.300 -0.637 0.000 1.024 241 V CB -0.356 30.879 31.823 -0.979 0.000 0.651 241 V HN 0.220 nan 8.190 nan 0.000 0.449 242 I N 0.363 120.492 120.570 -0.736 0.000 2.394 242 I HA -0.179 4.208 4.170 0.362 0.000 0.251 242 I C 2.518 178.459 176.117 -0.294 0.000 1.136 242 I CA 1.340 62.180 61.300 -0.767 0.000 1.425 242 I CB -0.434 37.067 38.000 -0.831 0.000 1.079 242 I HN 0.281 nan 8.210 nan 0.000 0.425 243 A N -0.387 122.289 122.820 -0.240 0.000 2.066 243 A HA -0.092 4.445 4.320 0.362 0.000 0.218 243 A C 2.405 179.943 177.584 -0.077 0.000 1.157 243 A CA 1.488 53.451 52.037 -0.123 0.000 0.670 243 A CB -0.346 18.585 19.000 -0.116 0.000 0.804 243 A HN 0.350 nan 8.150 nan 0.000 0.453 244 S N 0.160 115.802 115.700 -0.098 0.000 2.425 244 S HA 0.039 4.726 4.470 0.362 0.000 0.225 244 S C 0.970 175.579 174.600 0.016 0.000 1.024 244 S CA 0.087 58.260 58.200 -0.046 0.000 0.951 244 S CB -0.097 63.064 63.200 -0.066 0.000 0.796 244 S HN 0.619 nan 8.310 nan 0.000 0.498 245 N N 0.000 118.741 118.700 0.069 0.000 1.763 245 N HA 0.000 4.957 4.740 0.362 0.000 0.220 245 N CA 0.000 53.172 53.050 0.204 0.000 0.885 245 N CB 0.000 38.738 38.487 0.419 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667