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 1yxv_1_A DATA FIRST_RESID 33 DATA SEQUENCE PLESQYQVGP LLGSGGFGSV YSGIRVSDNL PVAIKHVEKD RISDWGELPN DATA SEQUENCE GTRVPMEVVL LKKVSSGFSG VIRLLDWFER PDSFVLILER PEPVQDLFDF DATA SEQUENCE ITERGALQEE LARSFFWQVL EAVRHCHNCG VLHRDIKDEN ILIDLNRGEL DATA SEQUENCE KLIDFGSGAL LKDTVYTDFD GTRVYSPPEW IRYHRYHGRS AAVWSLGILL DATA SEQUENCE YDMVCGDIPF EHDEEIIRGQ VFFRQRVSSE CQHLIRWCLA LRPSDRPTFE DATA SEQUENCE EIQNHPWMQD VLLPQETAEI HLHS 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 33 P HA 0.000 nan 4.420 nan 0.000 0.216 33 P C 0.000 177.315 177.300 0.024 0.000 1.155 33 P CA 0.000 63.169 63.100 0.115 0.000 0.800 33 P CB 0.000 31.799 31.700 0.164 0.000 0.726 34 L N -0.225 120.938 121.223 -0.099 0.000 6.308 34 L HA -0.088 4.253 4.340 0.001 0.000 0.053 34 L C -0.726 175.920 176.870 -0.374 0.000 3.156 34 L CA 2.002 56.660 54.840 -0.304 0.000 1.059 34 L CB -0.936 41.052 42.059 -0.119 0.000 3.248 34 L HN 0.838 nan 8.230 nan 0.000 1.208 35 E N -0.874 119.222 120.200 -0.174 0.000 3.105 35 E HA 0.439 4.789 4.350 0.001 0.000 0.198 35 E C 0.257 176.825 176.600 -0.054 0.000 0.976 35 E CA 0.569 56.910 56.400 -0.099 0.000 1.219 35 E CB 0.852 30.496 29.700 -0.093 0.000 1.081 35 E HN 0.291 nan 8.360 nan 0.000 0.464 36 S N 0.669 116.329 115.700 -0.066 0.000 2.483 36 S HA 0.018 4.489 4.470 0.001 0.000 0.221 36 S C 1.645 176.182 174.600 -0.106 0.000 1.030 36 S CA 0.186 58.347 58.200 -0.065 0.000 0.925 36 S CB 0.199 63.366 63.200 -0.056 0.000 0.795 36 S HN 0.282 nan 8.310 nan 0.000 0.511 37 Q N -0.467 119.239 119.800 -0.156 0.000 2.369 37 Q HA 0.043 4.383 4.340 0.001 0.000 0.206 37 Q C -0.702 174.879 176.000 -0.698 0.000 0.963 37 Q CA 0.819 56.387 55.803 -0.391 0.000 0.894 37 Q CB 0.199 28.680 28.738 -0.428 0.000 0.965 37 Q HN 0.511 nan 8.270 nan 0.000 0.475 38 Y N -0.573 119.700 120.300 -0.045 0.000 2.477 38 Y HA 0.305 4.855 4.550 0.001 0.000 0.347 38 Y C -0.473 175.406 175.900 -0.034 0.000 0.981 38 Y CA -1.085 56.997 58.100 -0.030 0.000 1.033 38 Y CB 1.605 40.045 38.460 -0.034 0.000 1.245 38 Y HN -0.201 nan 8.280 nan 0.000 0.455 39 Q N 2.425 122.307 119.800 0.136 0.000 2.340 39 Q HA 0.572 4.912 4.340 0.001 0.000 0.259 39 Q C -1.433 174.618 176.000 0.085 0.000 0.964 39 Q CA -0.669 55.179 55.803 0.074 0.000 0.900 39 Q CB 1.189 29.956 28.738 0.048 0.000 1.228 39 Q HN 0.624 nan 8.270 nan 0.000 0.449 40 V N 3.712 123.653 119.914 0.045 0.000 2.583 40 V HA 0.503 4.623 4.120 0.001 0.000 0.287 40 V C 0.805 176.933 176.094 0.056 0.000 1.051 40 V CA 0.032 62.349 62.300 0.028 0.000 1.010 40 V CB 1.041 32.819 31.823 -0.075 0.000 0.988 40 V HN 0.934 nan 8.190 nan 0.000 0.478 41 G N 4.679 113.543 108.800 0.107 0.000 3.135 41 G HA2 0.647 4.608 3.960 0.001 0.000 0.159 41 G HA3 0.647 4.608 3.960 0.001 0.000 0.159 41 G C -2.828 172.180 174.900 0.181 0.000 1.244 41 G CA -1.136 44.034 45.100 0.116 0.000 0.965 41 G HN 0.592 nan 8.290 nan 0.000 0.599 42 P HA 0.270 nan 4.420 nan 0.000 0.271 42 P C -0.388 176.997 177.300 0.143 0.000 1.218 42 P CA -0.498 62.686 63.100 0.139 0.000 0.780 42 P CB 0.781 32.526 31.700 0.076 0.000 0.901 43 L N 3.316 124.555 121.223 0.027 0.000 2.462 43 L HA 0.038 4.378 4.340 0.001 0.000 0.272 43 L C 0.647 177.431 176.870 -0.145 0.000 1.166 43 L CA 0.615 55.264 54.840 -0.318 0.000 0.880 43 L CB -0.274 41.533 42.059 -0.419 0.000 1.142 43 L HN 0.361 nan 8.230 nan 0.000 0.473 44 L N 4.766 125.915 121.223 -0.124 0.000 2.249 44 L HA 0.411 4.751 4.340 0.001 0.000 0.207 44 L C 1.033 177.900 176.870 -0.005 0.000 1.090 44 L CA 0.514 55.336 54.840 -0.031 0.000 0.802 44 L CB -0.365 41.694 42.059 -0.000 0.000 0.947 44 L HN 0.867 nan 8.230 nan 0.000 0.453 45 G N -1.019 107.780 108.800 -0.001 0.000 2.387 45 G HA2 0.421 4.381 3.960 0.001 0.000 0.294 45 G HA3 0.421 4.381 3.960 0.001 0.000 0.294 45 G C -1.610 173.362 174.900 0.120 0.000 1.509 45 G CA 0.085 45.253 45.100 0.113 0.000 0.806 45 G HN -0.018 nan 8.290 nan 0.000 0.546 46 S N -1.068 114.634 115.700 0.003 0.000 2.556 46 S HA 1.001 5.471 4.470 0.001 0.000 0.271 46 S C 0.095 174.309 174.600 -0.643 0.000 1.135 46 S CA 0.527 58.506 58.200 -0.369 0.000 0.858 46 S CB 1.927 64.984 63.200 -0.239 0.000 1.114 46 S HN 2.687 nan 8.310 nan 0.000 0.468 47 G N 0.560 108.754 108.800 -1.011 0.000 2.452 47 G HA2 0.450 4.411 3.960 0.001 0.000 0.224 47 G HA3 0.450 4.411 3.960 0.001 0.000 0.224 47 G C 0.583 175.102 174.900 -0.635 0.000 1.208 47 G CA 0.106 44.769 45.100 -0.728 0.000 0.946 47 G HN 1.523 nan 8.290 nan 0.000 0.481 48 G N -0.069 108.510 108.800 -0.367 0.000 2.498 48 G HA2 0.166 4.126 3.960 0.001 0.000 0.219 48 G HA3 0.166 4.126 3.960 0.001 0.000 0.219 48 G C 1.397 176.215 174.900 -0.137 0.000 1.119 48 G CA 1.804 46.792 45.100 -0.186 0.000 0.766 48 G HN 0.912 nan 8.290 nan 0.000 0.552 49 F N -0.345 119.564 119.950 -0.068 0.000 2.765 49 F HA 0.500 5.027 4.527 0.001 0.000 0.302 49 F C 1.174 176.954 175.800 -0.033 0.000 1.111 49 F CA -0.484 57.479 58.000 -0.063 0.000 1.359 49 F CB -0.194 38.768 39.000 -0.063 0.000 1.097 49 F HN 0.337 nan 8.300 nan 0.000 0.577 50 G N 0.343 108.956 108.800 -0.312 0.000 2.416 50 G HA2 0.011 3.972 3.960 0.001 0.000 0.203 50 G HA3 0.011 3.972 3.960 0.001 0.000 0.203 50 G C -0.965 173.814 174.900 -0.202 0.000 1.227 50 G CA -0.478 44.539 45.100 -0.137 0.000 1.041 50 G HN 0.370 nan 8.290 nan 0.000 0.546 51 S N -0.561 115.160 115.700 0.035 0.000 2.478 51 S HA 0.670 5.141 4.470 0.001 0.000 0.312 51 S C -0.196 174.519 174.600 0.193 0.000 1.094 51 S CA -0.436 57.783 58.200 0.032 0.000 1.081 51 S CB 1.804 65.027 63.200 0.037 0.000 1.007 51 S HN 1.166 nan 8.310 nan 0.000 0.475 52 V N 4.272 124.252 119.914 0.109 0.000 2.448 52 V HA 0.515 4.636 4.120 0.001 0.000 0.295 52 V C -1.311 174.777 176.094 -0.010 0.000 1.025 52 V CA -0.647 61.752 62.300 0.165 0.000 0.859 52 V CB 0.837 32.768 31.823 0.179 0.000 0.988 52 V HN 0.817 nan 8.190 nan 0.000 0.431 53 Y N 1.380 121.756 120.300 0.126 0.000 2.509 53 Y HA 0.553 5.104 4.550 0.001 0.000 0.341 53 Y C 0.713 176.650 175.900 0.062 0.000 1.038 53 Y CA -0.584 57.571 58.100 0.092 0.000 1.089 53 Y CB 2.064 40.586 38.460 0.103 0.000 1.241 53 Y HN 0.577 nan 8.280 nan 0.000 0.468 54 S N 0.602 116.428 115.700 0.211 0.000 2.565 54 S HA 0.745 5.215 4.470 0.001 0.000 0.276 54 S C 0.001 174.687 174.600 0.144 0.000 1.326 54 S CA 0.091 58.372 58.200 0.135 0.000 1.045 54 S CB 0.096 63.356 63.200 0.099 0.000 0.918 54 S HN 0.963 nan 8.310 nan 0.000 0.505 55 G N 2.414 111.280 108.800 0.110 0.000 2.682 55 G HA2 0.686 4.646 3.960 0.001 0.000 0.290 55 G HA3 0.686 4.646 3.960 0.001 0.000 0.290 55 G C -1.784 173.192 174.900 0.127 0.000 1.425 55 G CA -0.641 44.529 45.100 0.116 0.000 0.807 55 G HN 0.719 nan 8.290 nan 0.000 0.482 56 I N 0.521 121.189 120.570 0.163 0.000 2.548 56 I HA 0.349 4.520 4.170 0.001 0.000 0.287 56 I C 0.173 176.398 176.117 0.181 0.000 1.103 56 I CA -0.710 60.676 61.300 0.143 0.000 1.049 56 I CB 2.293 40.342 38.000 0.082 0.000 1.232 56 I HN 0.338 nan 8.210 nan 0.000 0.429 57 R N 4.975 125.586 120.500 0.184 0.000 2.399 57 R HA 0.120 4.460 4.340 0.001 0.000 0.324 57 R C 0.763 177.018 176.300 -0.074 0.000 1.030 57 R CA 0.020 56.129 56.100 0.016 0.000 0.984 57 R CB 0.796 31.135 30.300 0.065 0.000 0.961 57 R HN 0.591 nan 8.270 nan 0.000 0.433 58 V N 3.245 123.067 119.914 -0.152 0.000 2.688 58 V HA -0.298 3.823 4.120 0.001 0.000 0.256 58 V C 2.299 178.341 176.094 -0.087 0.000 1.084 58 V CA 2.205 64.445 62.300 -0.100 0.000 1.103 58 V CB -0.437 31.319 31.823 -0.112 0.000 0.688 58 V HN 0.885 nan 8.190 nan 0.000 0.480 59 S N 1.483 117.116 115.700 -0.111 0.000 2.355 59 S HA -0.169 4.301 4.470 0.001 0.000 0.222 59 S C 1.343 175.917 174.600 -0.042 0.000 1.031 59 S CA 1.386 59.541 58.200 -0.075 0.000 0.993 59 S CB -0.228 62.924 63.200 -0.081 0.000 0.859 59 S HN 0.788 nan 8.310 nan 0.000 0.453 60 D N -0.270 120.111 120.400 -0.031 0.000 2.673 60 D HA 0.166 4.807 4.640 0.001 0.000 0.278 60 D C -0.266 176.034 176.300 -0.001 0.000 1.393 60 D CA -0.467 53.526 54.000 -0.012 0.000 0.805 60 D CB -1.212 39.584 40.800 -0.006 0.000 1.110 60 D HN 0.224 nan 8.370 nan 0.000 0.476 61 N N 0.458 119.157 118.700 -0.002 0.000 2.661 61 N HA -0.214 4.526 4.740 0.001 0.000 0.249 61 N C -0.103 175.424 175.510 0.029 0.000 1.142 61 N CA 0.325 53.382 53.050 0.013 0.000 0.727 61 N CB -1.167 37.326 38.487 0.010 0.000 1.099 61 N HN 0.414 nan 8.380 nan 0.000 0.558 62 L N 1.494 122.739 121.223 0.037 0.000 2.453 62 L HA 0.252 4.592 4.340 0.001 0.000 0.272 62 L C -1.889 175.024 176.870 0.071 0.000 1.182 62 L CA -0.769 54.100 54.840 0.050 0.000 0.858 62 L CB 0.350 42.443 42.059 0.057 0.000 1.120 62 L HN -0.123 nan 8.230 nan 0.000 0.474 63 P HA 0.235 nan 4.420 nan 0.000 0.271 63 P C -1.346 175.994 177.300 0.067 0.000 1.220 63 P CA -0.104 63.031 63.100 0.059 0.000 0.768 63 P CB 1.024 32.745 31.700 0.036 0.000 0.848 64 V N -0.154 119.807 119.914 0.078 0.000 3.159 64 V HA 0.944 5.065 4.120 0.001 0.000 0.308 64 V C -1.109 175.009 176.094 0.041 0.000 1.190 64 V CA -1.595 60.741 62.300 0.060 0.000 1.037 64 V CB 1.894 33.764 31.823 0.078 0.000 1.060 64 V HN 0.525 nan 8.190 nan 0.000 0.437 65 A N 2.805 125.637 122.820 0.020 0.000 2.318 65 A HA 0.909 5.229 4.320 0.001 0.000 0.324 65 A C -0.644 176.947 177.584 0.011 0.000 1.170 65 A CA -0.674 51.383 52.037 0.034 0.000 0.810 65 A CB 0.769 19.785 19.000 0.026 0.000 1.198 65 A HN 0.941 nan 8.150 nan 0.000 0.484 66 I N 2.452 123.055 120.570 0.055 0.000 2.354 66 I HA 0.303 4.473 4.170 0.001 0.000 0.286 66 I C 0.152 176.335 176.117 0.111 0.000 1.007 66 I CA -0.250 61.050 61.300 -0.001 0.000 1.167 66 I CB 1.469 39.450 38.000 -0.032 0.000 1.320 66 I HN 0.647 nan 8.210 nan 0.000 0.458 67 K N 6.630 127.046 120.400 0.028 0.000 2.293 67 K HA 0.388 4.708 4.320 0.001 0.000 0.267 67 K C -0.819 175.791 176.600 0.016 0.000 1.010 67 K CA -0.536 55.818 56.287 0.112 0.000 0.875 67 K CB 0.740 33.305 32.500 0.108 0.000 1.106 67 K HN 0.576 nan 8.250 nan 0.000 0.450 68 H N 2.750 121.927 119.070 0.178 0.000 2.489 68 H HA 0.302 4.858 4.556 0.001 0.000 0.322 68 H C -0.730 174.668 175.328 0.117 0.000 1.091 68 H CA -0.742 55.396 56.048 0.150 0.000 1.291 68 H CB 1.774 31.627 29.762 0.152 0.000 1.436 68 H HN 0.211 nan 8.280 nan 0.000 0.480 69 V N 3.943 123.983 119.914 0.209 0.000 2.483 69 V HA 0.084 4.204 4.120 0.001 0.000 0.297 69 V C 0.177 176.364 176.094 0.154 0.000 1.027 69 V CA -0.911 61.469 62.300 0.134 0.000 0.855 69 V CB 2.048 33.913 31.823 0.070 0.000 0.995 69 V HN 0.750 nan 8.190 nan 0.000 0.424 70 E N 3.200 123.466 120.200 0.110 0.000 2.360 70 E HA 0.168 4.519 4.350 0.001 0.000 0.269 70 E C 0.455 177.143 176.600 0.147 0.000 1.022 70 E CA -0.279 56.192 56.400 0.118 0.000 0.887 70 E CB 1.421 31.168 29.700 0.077 0.000 0.990 70 E HN 0.510 nan 8.360 nan 0.000 0.426 71 K N 2.033 122.561 120.400 0.214 0.000 2.063 71 K HA -0.175 4.145 4.320 0.001 0.000 0.208 71 K C 1.094 177.869 176.600 0.292 0.000 1.048 71 K CA 1.302 57.791 56.287 0.337 0.000 0.928 71 K CB 0.060 32.795 32.500 0.392 0.000 0.713 71 K HN 0.403 nan 8.250 nan 0.000 0.442 72 D N 0.394 120.907 120.400 0.188 0.000 2.218 72 D HA -0.120 4.520 4.640 0.001 0.000 0.204 72 D C 1.389 177.759 176.300 0.117 0.000 0.976 72 D CA 1.119 55.207 54.000 0.145 0.000 0.853 72 D CB -0.000 40.856 40.800 0.094 0.000 0.939 72 D HN 0.152 nan 8.370 nan 0.000 0.481 73 R N -0.290 120.260 120.500 0.084 0.000 2.334 73 R HA 0.274 4.615 4.340 0.001 0.000 0.220 73 R C 0.235 176.536 176.300 0.002 0.000 0.917 73 R CA -0.091 56.030 56.100 0.035 0.000 1.073 73 R CB 0.516 30.819 30.300 0.005 0.000 1.056 73 R HN 0.135 nan 8.270 nan 0.000 0.506 74 I N 1.211 121.788 120.570 0.013 0.000 2.315 74 I HA 0.009 4.179 4.170 0.001 0.000 0.291 74 I C 1.310 177.419 176.117 -0.012 0.000 1.006 74 I CA -0.100 61.115 61.300 -0.141 0.000 1.265 74 I CB 1.816 39.535 38.000 -0.469 0.000 1.387 74 I HN 0.087 nan 8.210 nan 0.000 0.475 75 S N 2.977 118.646 115.700 -0.053 0.000 2.412 75 S HA 0.092 4.562 4.470 0.001 0.000 0.223 75 S C 0.560 175.215 174.600 0.092 0.000 1.048 75 S CA 0.094 58.330 58.200 0.059 0.000 0.954 75 S CB 0.112 63.322 63.200 0.016 0.000 0.840 75 S HN 0.542 nan 8.310 nan 0.000 0.503 76 D N 1.189 121.552 120.400 -0.062 0.000 2.317 76 D HA 0.493 5.134 4.640 0.001 0.000 0.234 76 D C -1.562 174.647 176.300 -0.151 0.000 1.112 76 D CA -0.246 53.735 54.000 -0.031 0.000 0.840 76 D CB 0.592 41.352 40.800 -0.066 0.000 1.078 76 D HN 0.378 nan 8.370 nan 0.000 0.486 77 W N 1.663 122.920 121.300 -0.070 0.000 2.647 77 W HA 0.703 5.364 4.660 0.001 0.000 0.353 77 W C 0.726 177.189 176.519 -0.094 0.000 1.080 77 W CA -0.537 56.749 57.345 -0.099 0.000 1.208 77 W CB 1.849 31.267 29.460 -0.071 0.000 1.396 77 W HN 0.359 nan 8.180 nan 0.000 0.573 78 G N 0.032 108.903 108.800 0.119 0.000 2.921 78 G HA2 0.616 4.577 3.960 0.001 0.000 0.291 78 G HA3 0.616 4.577 3.960 0.001 0.000 0.291 78 G C -1.903 173.013 174.900 0.026 0.000 1.370 78 G CA -0.715 44.405 45.100 0.032 0.000 0.847 78 G HN 0.348 nan 8.290 nan 0.000 0.532 79 E N -0.794 119.402 120.200 -0.007 0.000 2.292 79 E HA 0.513 4.864 4.350 0.001 0.000 0.272 79 E C -0.657 175.927 176.600 -0.027 0.000 0.881 79 E CA -0.586 55.811 56.400 -0.005 0.000 0.754 79 E CB 2.219 31.927 29.700 0.013 0.000 1.201 79 E HN 0.356 nan 8.360 nan 0.000 0.425 80 L N 4.412 125.622 121.223 -0.021 0.000 2.439 80 L HA 0.296 4.636 4.340 0.001 0.000 0.261 80 L C -1.537 175.338 176.870 0.008 0.000 1.153 80 L CA -1.638 53.193 54.840 -0.016 0.000 0.808 80 L CB 0.267 42.333 42.059 0.012 0.000 1.126 80 L HN 0.525 nan 8.230 nan 0.000 0.460 81 P HA -0.207 nan 4.420 nan 0.000 0.216 81 P C 1.109 178.424 177.300 0.025 0.000 1.154 81 P CA 1.345 64.453 63.100 0.013 0.000 0.865 81 P CB 0.098 31.805 31.700 0.012 0.000 0.789 82 N N -0.559 118.165 118.700 0.040 0.000 2.036 82 N HA -0.122 4.618 4.740 0.001 0.000 0.195 82 N C 0.795 176.334 175.510 0.048 0.000 1.037 82 N CA 2.202 55.283 53.050 0.052 0.000 0.855 82 N CB -0.652 37.885 38.487 0.082 0.000 1.033 82 N HN 0.180 nan 8.380 nan 0.000 0.423 83 G N -1.442 107.389 108.800 0.051 0.000 2.798 83 G HA2 -0.094 3.866 3.960 0.001 0.000 0.167 83 G HA3 -0.094 3.866 3.960 0.001 0.000 0.167 83 G C -0.636 174.303 174.900 0.065 0.000 1.082 83 G CA 0.005 45.133 45.100 0.046 0.000 0.905 83 G HN 0.421 nan 8.290 nan 0.000 0.514 84 T N -0.173 114.430 114.554 0.081 0.000 2.893 84 T HA 0.552 4.903 4.350 0.001 0.000 0.293 84 T C 0.287 175.050 174.700 0.105 0.000 1.027 84 T CA -0.759 61.413 62.100 0.120 0.000 0.988 84 T CB 1.973 70.963 68.868 0.203 0.000 1.043 84 T HN 0.531 nan 8.240 nan 0.000 0.461 85 R N 2.703 123.287 120.500 0.141 0.000 2.291 85 R HA 0.467 4.807 4.340 0.001 0.000 0.333 85 R C -0.290 176.176 176.300 0.276 0.000 1.082 85 R CA -0.220 55.986 56.100 0.177 0.000 0.948 85 R CB -0.491 29.874 30.300 0.107 0.000 1.009 85 R HN 0.516 nan 8.270 nan 0.000 0.460 86 V N 1.946 121.915 119.914 0.090 0.000 3.102 86 V HA 0.709 4.830 4.120 0.001 0.000 0.312 86 V C -2.705 173.089 176.094 -0.500 0.000 1.135 86 V CA -3.185 58.895 62.300 -0.367 0.000 1.022 86 V CB 1.999 33.410 31.823 -0.686 0.000 1.056 86 V HN 0.568 nan 8.190 nan 0.000 0.436 87 P HA 0.186 nan 4.420 nan 0.000 0.269 87 P C 0.577 177.544 177.300 -0.555 0.000 1.209 87 P CA -0.142 62.392 63.100 -0.944 0.000 0.776 87 P CB 0.458 31.594 31.700 -0.940 0.000 0.876 88 M N 3.181 122.536 119.600 -0.409 0.000 2.144 88 M HA -0.219 4.262 4.480 0.001 0.000 0.260 88 M C 1.780 177.927 176.300 -0.254 0.000 1.067 88 M CA 1.821 56.969 55.300 -0.252 0.000 1.095 88 M CB -1.120 31.378 32.600 -0.171 0.000 1.365 88 M HN 0.485 nan 8.290 nan 0.000 0.406 89 E N -0.906 119.124 120.200 -0.283 0.000 2.097 89 E HA -0.207 4.143 4.350 0.001 0.000 0.196 89 E C 1.712 178.150 176.600 -0.269 0.000 1.000 89 E CA 1.983 58.251 56.400 -0.221 0.000 0.804 89 E CB -0.124 29.453 29.700 -0.204 0.000 0.740 89 E HN 0.443 nan 8.360 nan 0.000 0.454 90 V N 0.233 119.918 119.914 -0.381 0.000 2.358 90 V HA -0.225 3.896 4.120 0.001 0.000 0.246 90 V C 2.413 178.298 176.094 -0.348 0.000 1.047 90 V CA 1.375 63.413 62.300 -0.436 0.000 1.035 90 V CB -0.204 31.179 31.823 -0.734 0.000 0.658 90 V HN 0.214 nan 8.190 nan 0.000 0.452 91 V N 0.042 119.771 119.914 -0.308 0.000 2.287 91 V HA -0.287 3.833 4.120 0.001 0.000 0.248 91 V C 2.309 178.292 176.094 -0.185 0.000 1.053 91 V CA 2.187 64.359 62.300 -0.213 0.000 1.027 91 V CB -0.577 31.148 31.823 -0.163 0.000 0.646 91 V HN 0.446 nan 8.190 nan 0.000 0.447 92 L N -1.004 120.101 121.223 -0.196 0.000 2.056 92 L HA -0.169 4.171 4.340 0.001 0.000 0.207 92 L C 2.435 179.099 176.870 -0.344 0.000 1.078 92 L CA 1.408 56.124 54.840 -0.207 0.000 0.749 92 L CB -0.584 41.391 42.059 -0.140 0.000 0.901 92 L HN 0.288 nan 8.230 nan 0.000 0.433 93 L N -0.209 120.778 121.223 -0.394 0.000 2.046 93 L HA -0.228 4.113 4.340 0.001 0.000 0.208 93 L C 2.682 179.405 176.870 -0.245 0.000 1.077 93 L CA 1.446 56.033 54.840 -0.422 0.000 0.747 93 L CB -0.390 41.483 42.059 -0.311 0.000 0.896 93 L HN 0.200 nan 8.230 nan 0.000 0.432 94 K N -0.028 120.265 120.400 -0.179 0.000 2.097 94 K HA -0.188 4.132 4.320 0.001 0.000 0.206 94 K C 2.111 178.659 176.600 -0.086 0.000 1.049 94 K CA 1.298 57.526 56.287 -0.099 0.000 0.933 94 K CB -0.039 32.416 32.500 -0.074 0.000 0.717 94 K HN 0.227 nan 8.250 nan 0.000 0.442 95 K N 0.502 120.834 120.400 -0.115 0.000 2.211 95 K HA -0.090 4.230 4.320 0.001 0.000 0.203 95 K C 1.806 178.350 176.600 -0.094 0.000 1.050 95 K CA 1.322 57.553 56.287 -0.093 0.000 0.945 95 K CB 0.160 32.603 32.500 -0.095 0.000 0.732 95 K HN 0.126 nan 8.250 nan 0.000 0.451 96 V N -2.716 117.127 119.914 -0.118 0.000 3.621 96 V HA 0.159 4.279 4.120 0.001 0.000 0.285 96 V C 0.315 176.502 176.094 0.154 0.000 1.346 96 V CA -0.338 61.947 62.300 -0.024 0.000 1.104 96 V CB 0.634 32.411 31.823 -0.077 0.000 0.913 96 V HN -0.097 nan 8.190 nan 0.000 0.432 97 S N 2.268 117.988 115.700 0.035 0.000 2.474 97 S HA 0.674 5.144 4.470 0.001 0.000 0.276 97 S C 0.245 174.894 174.600 0.081 0.000 1.227 97 S CA 0.534 58.761 58.200 0.044 0.000 1.050 97 S CB 0.725 63.919 63.200 -0.010 0.000 0.939 97 S HN 1.094 nan 8.310 nan 0.000 0.490 98 S N 2.147 117.902 115.700 0.091 0.000 2.714 98 S HA 0.575 5.046 4.470 0.001 0.000 0.280 98 S C 1.039 175.670 174.600 0.052 0.000 1.200 98 S CA -0.197 58.055 58.200 0.087 0.000 0.900 98 S CB 0.390 63.680 63.200 0.149 0.000 1.235 98 S HN 0.546 nan 8.310 nan 0.000 0.512 99 G N 0.283 109.118 108.800 0.059 0.000 2.471 99 G HA2 0.074 4.034 3.960 0.001 0.000 0.219 99 G HA3 0.074 4.034 3.960 0.001 0.000 0.219 99 G C 0.351 175.276 174.900 0.042 0.000 1.125 99 G CA 0.375 45.499 45.100 0.040 0.000 0.775 99 G HN 0.667 nan 8.290 nan 0.000 0.548 100 F N 3.060 122.932 119.950 -0.130 0.000 2.533 100 F HA 0.287 4.814 4.527 0.001 0.000 0.378 100 F C 1.577 177.263 175.800 -0.190 0.000 1.070 100 F CA -0.764 57.116 58.000 -0.199 0.000 1.172 100 F CB 0.967 39.733 39.000 -0.390 0.000 1.085 100 F HN 0.015 nan 8.300 nan 0.000 0.552 101 S N 3.232 118.535 115.700 -0.661 0.000 2.650 101 S HA 0.079 4.549 4.470 0.001 0.000 0.219 101 S C 1.800 175.881 174.600 -0.865 0.000 0.960 101 S CA 0.217 58.055 58.200 -0.605 0.000 0.925 101 S CB -0.651 62.357 63.200 -0.320 0.000 0.775 101 S HN 0.835 nan 8.310 nan 0.000 0.525 102 G N 0.513 108.213 108.800 -1.833 0.000 2.650 102 G HA2 0.261 4.222 3.960 0.001 0.000 0.214 102 G HA3 0.261 4.222 3.960 0.001 0.000 0.214 102 G C 0.207 174.848 174.900 -0.432 0.000 1.136 102 G CA 0.348 44.764 45.100 -1.140 0.000 0.789 102 G HN 0.483 nan 8.290 nan 0.000 0.536 103 V N 0.631 120.336 119.914 -0.349 0.000 2.656 103 V HA 0.373 4.493 4.120 0.001 0.000 0.307 103 V C -0.266 175.789 176.094 -0.065 0.000 1.051 103 V CA -1.241 61.043 62.300 -0.027 0.000 0.893 103 V CB 2.256 34.191 31.823 0.187 0.000 0.999 103 V HN 0.105 nan 8.190 nan 0.000 0.426 104 I N 4.084 124.660 120.570 0.010 0.000 2.752 104 I HA 0.079 4.249 4.170 0.001 0.000 0.289 104 I C 0.715 176.816 176.117 -0.027 0.000 1.197 104 I CA 0.869 62.162 61.300 -0.012 0.000 1.432 104 I CB 0.125 38.143 38.000 0.030 0.000 1.359 104 I HN 0.605 nan 8.210 nan 0.000 0.571 105 R N 6.025 126.501 120.500 -0.039 0.000 2.428 105 R HA 0.450 4.791 4.340 0.001 0.000 0.294 105 R C -1.181 175.107 176.300 -0.020 0.000 1.000 105 R CA -1.019 55.060 56.100 -0.035 0.000 0.960 105 R CB 1.061 31.345 30.300 -0.028 0.000 1.076 105 R HN 0.582 nan 8.270 nan 0.000 0.475 106 L N 5.621 126.830 121.223 -0.024 0.000 2.281 106 L HA 0.189 4.529 4.340 0.001 0.000 0.285 106 L C 0.244 177.135 176.870 0.035 0.000 1.074 106 L CA 0.381 55.224 54.840 0.006 0.000 0.817 106 L CB 1.031 43.085 42.059 -0.008 0.000 1.168 106 L HN 0.775 nan 8.230 nan 0.000 0.434 107 L N 2.873 124.127 121.223 0.051 0.000 2.298 107 L HA 0.358 4.698 4.340 0.001 0.000 0.209 107 L C 0.094 177.003 176.870 0.065 0.000 1.084 107 L CA 0.237 55.114 54.840 0.062 0.000 0.816 107 L CB -0.067 42.042 42.059 0.083 0.000 0.967 107 L HN 0.632 nan 8.230 nan 0.000 0.460 108 D N -1.824 118.621 120.400 0.075 0.000 2.710 108 D HA 0.303 4.943 4.640 0.001 0.000 0.276 108 D C -2.056 174.284 176.300 0.067 0.000 1.267 108 D CA -0.373 53.616 54.000 -0.018 0.000 0.772 108 D CB 1.690 42.458 40.800 -0.054 0.000 1.299 108 D HN 0.004 nan 8.370 nan 0.000 0.421 109 W N 1.024 122.161 121.300 -0.271 0.000 3.213 109 W HA 0.698 5.358 4.660 0.001 0.000 0.318 109 W C -2.049 174.234 176.519 -0.393 0.000 1.248 109 W CA -1.002 56.256 57.345 -0.145 0.000 1.187 109 W CB 0.145 29.586 29.460 -0.032 0.000 1.403 109 W HN 0.290 nan 8.180 nan 0.000 0.556 110 F N 1.309 121.412 119.950 0.256 0.000 2.588 110 F HA 0.414 4.941 4.527 0.001 0.000 0.314 110 F C -0.094 175.861 175.800 0.259 0.000 1.069 110 F CA -1.045 56.999 58.000 0.073 0.000 0.931 110 F CB 2.623 41.622 39.000 -0.002 0.000 1.260 110 F HN 0.366 nan 8.300 nan 0.000 0.465 111 E N 2.262 122.620 120.200 0.263 0.000 2.171 111 E HA 0.570 4.920 4.350 0.001 0.000 0.271 111 E C -0.999 175.557 176.600 -0.073 0.000 0.916 111 E CA -0.619 55.727 56.400 -0.090 0.000 0.774 111 E CB 1.387 31.027 29.700 -0.099 0.000 1.128 111 E HN 0.619 nan 8.360 nan 0.000 0.403 112 R N 3.309 123.712 120.500 -0.162 0.000 2.923 112 R HA 0.322 4.663 4.340 0.001 0.000 0.252 112 R C -1.810 174.434 176.300 -0.093 0.000 1.130 112 R CA -1.933 54.126 56.100 -0.069 0.000 1.043 112 R CB 0.874 31.165 30.300 -0.016 0.000 1.205 112 R HN 0.369 nan 8.270 nan 0.000 0.495 113 P HA -0.152 nan 4.420 nan 0.000 0.216 113 P C -0.135 177.160 177.300 -0.007 0.000 1.153 113 P CA 1.502 64.590 63.100 -0.021 0.000 0.858 113 P CB 0.286 31.983 31.700 -0.004 0.000 0.789 114 D N -1.840 118.563 120.400 0.005 0.000 2.513 114 D HA 0.143 4.783 4.640 0.001 0.000 0.222 114 D C 0.244 176.585 176.300 0.069 0.000 1.210 114 D CA 0.344 54.370 54.000 0.045 0.000 0.825 114 D CB 0.757 41.584 40.800 0.045 0.000 1.037 114 D HN 0.223 nan 8.370 nan 0.000 0.506 115 S N -0.867 114.844 115.700 0.020 0.000 2.615 115 S HA 0.620 5.090 4.470 0.001 0.000 0.269 115 S C -1.262 173.300 174.600 -0.064 0.000 1.161 115 S CA -0.835 57.411 58.200 0.078 0.000 0.817 115 S CB 1.598 64.880 63.200 0.136 0.000 1.131 115 S HN -0.091 nan 8.310 nan 0.000 0.467 116 F N 0.465 120.493 119.950 0.130 0.000 2.508 116 F HA 0.707 5.235 4.527 0.001 0.000 0.325 116 F C -0.425 175.439 175.800 0.107 0.000 1.090 116 F CA -0.689 57.399 58.000 0.147 0.000 0.945 116 F CB 2.379 41.420 39.000 0.068 0.000 1.156 116 F HN 0.504 nan 8.300 nan 0.000 0.463 117 V N 4.789 124.887 119.914 0.306 0.000 2.409 117 V HA 0.430 4.551 4.120 0.001 0.000 0.291 117 V C -0.792 175.436 176.094 0.223 0.000 1.020 117 V CA -0.695 61.655 62.300 0.084 0.000 0.848 117 V CB 1.489 33.270 31.823 -0.069 0.000 0.990 117 V HN 0.402 nan 8.190 nan 0.000 0.430 118 L N 5.951 127.235 121.223 0.102 0.000 2.296 118 L HA 0.546 4.886 4.340 0.001 0.000 0.286 118 L C -0.218 176.677 176.870 0.042 0.000 1.023 118 L CA -0.203 54.713 54.840 0.127 0.000 0.812 118 L CB 1.599 43.700 42.059 0.071 0.000 1.223 118 L HN 0.393 nan 8.230 nan 0.000 0.421 119 I N 5.200 125.802 120.570 0.054 0.000 2.312 119 I HA 0.404 4.574 4.170 0.001 0.000 0.290 119 I C -0.114 176.006 176.117 0.005 0.000 1.008 119 I CA -0.247 61.028 61.300 -0.043 0.000 1.226 119 I CB 0.863 38.806 38.000 -0.095 0.000 1.371 119 I HN 0.439 nan 8.210 nan 0.000 0.468 120 L N 5.248 126.467 121.223 -0.006 0.000 2.323 120 L HA 0.461 4.801 4.340 0.001 0.000 0.265 120 L C 0.590 177.466 176.870 0.009 0.000 1.012 120 L CA -0.838 54.006 54.840 0.007 0.000 0.820 120 L CB 1.851 43.914 42.059 0.006 0.000 1.334 120 L HN 0.588 nan 8.230 nan 0.000 0.427 121 E N 1.961 122.164 120.200 0.005 0.000 2.390 121 E HA 0.233 4.583 4.350 0.001 0.000 0.261 121 E C -0.649 175.949 176.600 -0.004 0.000 1.076 121 E CA -0.619 55.783 56.400 0.004 0.000 0.905 121 E CB 1.306 31.000 29.700 -0.010 0.000 0.984 121 E HN 0.518 nan 8.360 nan 0.000 0.427 122 R N 3.379 123.880 120.500 0.001 0.000 2.507 122 R HA 0.345 4.685 4.340 0.001 0.000 0.298 122 R C -2.688 173.607 176.300 -0.009 0.000 1.087 122 R CA -1.817 54.281 56.100 -0.003 0.000 0.917 122 R CB 1.320 31.630 30.300 0.015 0.000 1.173 122 R HN 0.426 nan 8.270 nan 0.000 0.472 123 P HA 0.111 nan 4.420 nan 0.000 0.269 123 P C -1.293 175.998 177.300 -0.016 0.000 1.215 123 P CA -0.090 62.992 63.100 -0.029 0.000 0.780 123 P CB 0.895 32.564 31.700 -0.051 0.000 0.898 124 E N 1.632 121.825 120.200 -0.012 0.000 2.313 124 E HA 0.358 4.708 4.350 0.001 0.000 0.280 124 E C -2.749 173.849 176.600 -0.004 0.000 0.898 124 E CA -1.869 54.530 56.400 -0.001 0.000 0.803 124 E CB 0.563 30.267 29.700 0.008 0.000 1.286 124 E HN 0.201 nan 8.360 nan 0.000 0.401 125 P HA 0.489 nan 4.420 nan 0.000 0.276 125 P C -1.045 176.255 177.300 0.000 0.000 1.252 125 P CA -0.682 62.422 63.100 0.007 0.000 0.802 125 P CB 1.314 33.023 31.700 0.015 0.000 1.035 126 V N 0.214 120.133 119.914 0.008 0.000 3.087 126 V HA 0.524 4.644 4.120 0.001 0.000 0.306 126 V C -1.588 174.519 176.094 0.022 0.000 1.187 126 V CA -0.451 61.847 62.300 -0.004 0.000 0.999 126 V CB 2.200 34.010 31.823 -0.022 0.000 1.049 126 V HN 0.817 nan 8.190 nan 0.000 0.431 127 Q N 2.569 122.381 119.800 0.020 0.000 2.295 127 Q HA 0.397 4.737 4.340 0.001 0.000 0.268 127 Q C -1.709 174.311 176.000 0.032 0.000 1.010 127 Q CA -0.688 55.153 55.803 0.065 0.000 0.856 127 Q CB 2.057 30.886 28.738 0.152 0.000 1.349 127 Q HN 1.003 nan 8.270 nan 0.000 0.412 128 D N 2.035 122.464 120.400 0.048 0.000 2.357 128 D HA -0.003 4.637 4.640 0.001 0.000 0.242 128 D C 0.826 177.188 176.300 0.104 0.000 1.153 128 D CA -0.520 53.497 54.000 0.028 0.000 0.918 128 D CB 0.837 41.643 40.800 0.010 0.000 1.181 128 D HN 0.504 nan 8.370 nan 0.000 0.435 129 L N 1.423 122.684 121.223 0.063 0.000 2.201 129 L HA 0.021 4.361 4.340 0.001 0.000 0.212 129 L C 1.731 178.751 176.870 0.251 0.000 1.105 129 L CA 1.377 56.292 54.840 0.125 0.000 0.775 129 L CB -0.935 41.150 42.059 0.043 0.000 0.913 129 L HN 0.624 nan 8.230 nan 0.000 0.440 130 F N 0.438 120.445 119.950 0.095 0.000 2.075 130 F HA -0.234 4.294 4.527 0.001 0.000 0.297 130 F C 2.137 178.009 175.800 0.121 0.000 1.113 130 F CA 2.059 60.121 58.000 0.104 0.000 1.218 130 F CB -0.292 38.746 39.000 0.065 0.000 0.984 130 F HN 0.171 nan 8.300 nan 0.000 0.472 131 D N -0.219 120.387 120.400 0.343 0.000 2.178 131 D HA -0.205 4.435 4.640 0.001 0.000 0.201 131 D C 2.052 178.437 176.300 0.141 0.000 0.980 131 D CA 1.207 55.337 54.000 0.217 0.000 0.842 131 D CB -0.692 40.243 40.800 0.224 0.000 0.948 131 D HN 0.363 nan 8.370 nan 0.000 0.472 132 F N 1.066 121.048 119.950 0.053 0.000 2.134 132 F HA -0.091 4.437 4.527 0.000 0.000 0.299 132 F C 2.138 177.951 175.800 0.022 0.000 1.097 132 F CA 1.092 59.129 58.000 0.061 0.000 1.264 132 F CB -0.096 38.974 39.000 0.116 0.000 1.001 132 F HN -0.137 nan 8.300 nan 0.000 0.479 133 I N -0.797 119.853 120.570 0.132 0.000 2.439 133 I HA -0.255 3.916 4.170 0.001 0.000 0.251 133 I C 2.184 178.206 176.117 -0.158 0.000 1.139 133 I CA 1.373 62.663 61.300 -0.018 0.000 1.438 133 I CB -0.678 37.327 38.000 0.008 0.000 1.085 133 I HN 0.100 nan 8.210 nan 0.000 0.427 134 T N 0.215 114.634 114.554 -0.225 0.000 2.746 134 T HA -0.179 4.171 4.350 0.001 0.000 0.267 134 T C 1.773 176.389 174.700 -0.140 0.000 1.039 134 T CA 1.420 63.388 62.100 -0.221 0.000 1.142 134 T CB -0.161 68.574 68.868 -0.221 0.000 0.866 134 T HN 0.407 nan 8.240 nan 0.000 0.444 135 E N 0.489 120.607 120.200 -0.137 0.000 2.072 135 E HA -0.003 4.347 4.350 0.001 0.000 0.190 135 E C 2.355 178.846 176.600 -0.183 0.000 0.982 135 E CA 0.756 57.073 56.400 -0.138 0.000 0.803 135 E CB 0.024 29.644 29.700 -0.134 0.000 0.755 135 E HN 0.347 nan 8.360 nan 0.000 0.453 136 R N -0.261 120.072 120.500 -0.278 0.000 2.308 136 R HA 0.172 4.512 4.340 0.001 0.000 0.202 136 R C 0.840 177.037 176.300 -0.171 0.000 0.898 136 R CA 0.337 56.273 56.100 -0.275 0.000 1.046 136 R CB 1.038 31.039 30.300 -0.499 0.000 1.026 136 R HN 0.147 nan 8.270 nan 0.000 0.512 137 G N 1.225 109.940 108.800 -0.142 0.000 2.593 137 G HA2 -0.281 3.679 3.960 0.001 0.000 0.237 137 G HA3 -0.281 3.679 3.960 0.001 0.000 0.237 137 G C -0.322 174.538 174.900 -0.065 0.000 1.312 137 G CA -0.528 44.516 45.100 -0.093 0.000 0.896 137 G HN 0.409 nan 8.290 nan 0.000 0.574 138 A N -0.331 122.457 122.820 -0.054 0.000 2.546 138 A HA 0.495 4.815 4.320 0.001 0.000 0.243 138 A C 0.917 178.489 177.584 -0.021 0.000 1.063 138 A CA 0.596 52.606 52.037 -0.045 0.000 0.757 138 A CB -0.272 18.689 19.000 -0.064 0.000 0.991 138 A HN 1.259 nan 8.150 nan 0.000 0.503 139 L N 2.760 123.987 121.223 0.006 0.000 2.350 139 L HA 0.206 4.547 4.340 0.001 0.000 0.275 139 L C 0.787 177.659 176.870 0.004 0.000 1.099 139 L CA -0.429 54.425 54.840 0.022 0.000 0.808 139 L CB 0.602 42.687 42.059 0.043 0.000 1.149 139 L HN 0.777 nan 8.230 nan 0.000 0.442 140 Q N 1.482 121.289 119.800 0.013 0.000 2.386 140 Q HA -0.060 4.280 4.340 0.001 0.000 0.282 140 Q C 0.804 176.817 176.000 0.021 0.000 1.050 140 Q CA 0.171 55.992 55.803 0.030 0.000 0.918 140 Q CB 0.855 29.648 28.738 0.091 0.000 1.266 140 Q HN 0.538 nan 8.270 nan 0.000 0.423 141 E N 1.609 121.857 120.200 0.079 0.000 2.160 141 E HA -0.281 4.069 4.350 0.001 0.000 0.195 141 E C 1.566 178.209 176.600 0.072 0.000 0.991 141 E CA 1.189 57.708 56.400 0.198 0.000 0.810 141 E CB 0.126 30.012 29.700 0.310 0.000 0.742 141 E HN 0.632 nan 8.360 nan 0.000 0.466 142 E N 0.619 120.799 120.200 -0.034 0.000 2.072 142 E HA -0.207 4.143 4.350 0.001 0.000 0.191 142 E C 2.135 178.567 176.600 -0.281 0.000 0.985 142 E CA 0.618 56.938 56.400 -0.132 0.000 0.801 142 E CB 0.053 29.740 29.700 -0.021 0.000 0.750 142 E HN 0.112 nan 8.360 nan 0.000 0.452 143 L N 0.938 121.884 121.223 -0.461 0.000 2.027 143 L HA -0.031 4.309 4.340 0.001 0.000 0.206 143 L C 2.325 178.885 176.870 -0.517 0.000 1.074 143 L CA 2.168 56.555 54.840 -0.754 0.000 0.745 143 L CB -0.847 40.674 42.059 -0.896 0.000 0.898 143 L HN 0.166 nan 8.230 nan 0.000 0.433 144 A N -0.252 122.453 122.820 -0.192 0.000 1.940 144 A HA -0.290 4.031 4.320 0.001 0.000 0.219 144 A C 2.542 180.291 177.584 0.275 0.000 1.176 144 A CA 2.010 54.101 52.037 0.089 0.000 0.631 144 A CB -0.720 18.412 19.000 0.220 0.000 0.814 144 A HN 0.548 nan 8.150 nan 0.000 0.446 145 R N -0.500 120.062 120.500 0.104 0.000 2.073 145 R HA -0.127 4.213 4.340 0.001 0.000 0.234 145 R C 2.487 178.845 176.300 0.096 0.000 1.134 145 R CA 1.932 57.971 56.100 -0.103 0.000 0.952 145 R CB -0.441 29.495 30.300 -0.608 0.000 0.850 145 R HN 0.488 nan 8.270 nan 0.000 0.433 146 S N -0.344 115.359 115.700 0.005 0.000 2.356 146 S HA -0.121 4.349 4.470 0.001 0.000 0.223 146 S C 1.805 176.618 174.600 0.356 0.000 1.032 146 S CA 1.106 59.367 58.200 0.103 0.000 1.005 146 S CB -0.326 62.876 63.200 0.003 0.000 0.867 146 S HN 0.380 nan 8.310 nan 0.000 0.449 147 F N 0.937 120.947 119.950 0.100 0.000 2.102 147 F HA 0.074 4.601 4.527 0.001 0.000 0.298 147 F C 2.114 178.034 175.800 0.200 0.000 1.105 147 F CA 0.328 58.390 58.000 0.104 0.000 1.239 147 F CB -1.596 37.441 39.000 0.062 0.000 0.991 147 F HN 0.307 nan 8.300 nan 0.000 0.474 148 F N -0.358 119.801 119.950 0.348 0.000 2.134 148 F HA -0.231 4.296 4.527 0.000 0.000 0.299 148 F C 2.492 178.439 175.800 0.245 0.000 1.097 148 F CA 1.495 59.661 58.000 0.277 0.000 1.264 148 F CB -0.682 38.533 39.000 0.359 0.000 1.001 148 F HN 0.117 nan 8.300 nan 0.000 0.479 149 W N 1.359 122.736 121.300 0.129 0.000 2.358 149 W HA -0.234 4.426 4.660 0.000 0.000 0.303 149 W C 2.007 178.490 176.519 -0.060 0.000 1.208 149 W CA 2.052 59.394 57.345 -0.006 0.000 1.274 149 W CB -0.605 28.877 29.460 0.037 0.000 1.138 149 W HN 0.191 nan 8.180 nan 0.000 0.515 150 Q N -0.194 119.735 119.800 0.215 0.000 2.167 150 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 150 Q C 2.179 178.138 176.000 -0.068 0.000 0.970 150 Q CA 1.670 57.531 55.803 0.096 0.000 0.855 150 Q CB -0.327 28.478 28.738 0.113 0.000 0.911 150 Q HN 0.120 nan 8.270 nan 0.000 0.438 151 V N 0.995 120.834 119.914 -0.125 0.000 2.307 151 V HA -0.241 3.879 4.120 0.001 0.000 0.245 151 V C 2.211 178.099 176.094 -0.343 0.000 1.045 151 V CA 1.193 63.368 62.300 -0.208 0.000 1.024 151 V CB -0.434 31.281 31.823 -0.180 0.000 0.651 151 V HN 0.395 nan 8.190 nan 0.000 0.449 152 L N -0.078 120.838 121.223 -0.513 0.000 2.042 152 L HA -0.168 4.172 4.340 0.001 0.000 0.210 152 L C 2.724 179.239 176.870 -0.593 0.000 1.076 152 L CA 1.992 56.447 54.840 -0.642 0.000 0.749 152 L CB -1.220 40.401 42.059 -0.730 0.000 0.893 152 L HN 0.439 nan 8.230 nan 0.000 0.432 153 E N -0.371 119.540 120.200 -0.480 0.000 2.110 153 E HA -0.154 4.196 4.350 0.001 0.000 0.193 153 E C 2.196 178.696 176.600 -0.167 0.000 0.988 153 E CA 1.265 57.453 56.400 -0.353 0.000 0.804 153 E CB -0.022 29.561 29.700 -0.195 0.000 0.745 153 E HN 0.451 nan 8.360 nan 0.000 0.458 154 A N 0.961 123.780 122.820 -0.002 0.000 1.898 154 A HA -0.101 4.219 4.320 0.001 0.000 0.216 154 A C 2.592 180.191 177.584 0.025 0.000 1.181 154 A CA 1.175 53.321 52.037 0.181 0.000 0.620 154 A CB -0.549 18.504 19.000 0.088 0.000 0.819 154 A HN 0.124 nan 8.150 nan 0.000 0.442 155 V N -0.001 119.773 119.914 -0.233 0.000 2.427 155 V HA -0.232 3.889 4.120 0.001 0.000 0.248 155 V C 2.604 178.347 176.094 -0.585 0.000 1.051 155 V CA 2.088 64.155 62.300 -0.388 0.000 1.048 155 V CB -0.801 30.682 31.823 -0.567 0.000 0.666 155 V HN 0.508 nan 8.190 nan 0.000 0.456 156 R N -0.605 119.486 120.500 -0.682 0.000 2.096 156 R HA -0.204 4.137 4.340 0.001 0.000 0.235 156 R C 2.329 178.493 176.300 -0.227 0.000 1.127 156 R CA 1.882 57.639 56.100 -0.573 0.000 0.968 156 R CB -0.498 29.488 30.300 -0.523 0.000 0.861 156 R HN 0.701 nan 8.270 nan 0.000 0.440 157 H N -0.065 118.857 119.070 -0.246 0.000 2.357 157 H HA -0.094 4.462 4.556 0.000 0.000 0.301 157 H C 1.941 177.270 175.328 0.003 0.000 1.082 157 H CA 1.873 57.829 56.048 -0.152 0.000 1.342 157 H CB -0.249 29.410 29.762 -0.173 0.000 1.389 157 H HN 0.134 nan 8.280 nan 0.000 0.511 158 C N 0.467 119.781 119.300 0.023 0.000 2.432 158 C HA -0.142 4.318 4.460 0.001 0.000 0.277 158 C C 2.563 177.636 174.990 0.138 0.000 1.249 158 C CA 1.326 60.404 59.018 0.100 0.000 1.725 158 C CB -1.150 26.790 27.740 0.332 0.000 2.028 158 C HN 0.729 nan 8.230 nan 0.000 0.477 159 H N -0.189 118.873 119.070 -0.015 0.000 2.353 159 H HA -0.152 4.404 4.556 0.000 0.000 0.300 159 H C 2.253 177.573 175.328 -0.014 0.000 1.090 159 H CA 1.248 57.317 56.048 0.034 0.000 1.327 159 H CB -0.343 29.495 29.762 0.127 0.000 1.383 159 H HN 0.598 nan 8.280 nan 0.000 0.508 160 N N 0.802 119.533 118.700 0.052 0.000 2.289 160 N HA -0.121 4.619 4.740 0.001 0.000 0.184 160 N C 1.088 176.555 175.510 -0.072 0.000 1.016 160 N CA 0.703 53.739 53.050 -0.023 0.000 0.872 160 N CB 0.049 38.495 38.487 -0.068 0.000 0.973 160 N HN 0.250 nan 8.380 nan 0.000 0.433 161 C N 0.262 119.479 119.300 -0.138 0.000 2.673 161 C HA 0.308 4.768 4.460 0.001 0.000 0.274 161 C C 1.358 176.307 174.990 -0.068 0.000 1.276 161 C CA 0.262 59.193 59.018 -0.144 0.000 1.701 161 C CB -0.907 26.673 27.740 -0.268 0.000 1.836 161 C HN 0.638 nan 8.230 nan 0.000 0.596 162 G N 0.876 109.660 108.800 -0.026 0.000 2.160 162 G HA2 -0.185 3.775 3.960 0.001 0.000 0.244 162 G HA3 -0.185 3.775 3.960 0.001 0.000 0.244 162 G C -0.165 174.736 174.900 0.003 0.000 1.022 162 G CA 0.383 45.477 45.100 -0.009 0.000 0.741 162 G HN 0.421 nan 8.290 nan 0.000 0.508 163 V N 0.218 120.148 119.914 0.028 0.000 2.540 163 V HA 0.743 4.863 4.120 0.001 0.000 0.302 163 V C -0.117 176.055 176.094 0.129 0.000 1.035 163 V CA -1.001 61.345 62.300 0.077 0.000 0.873 163 V CB 1.919 33.798 31.823 0.093 0.000 0.992 163 V HN 0.403 nan 8.190 nan 0.000 0.428 164 L N 3.787 125.069 121.223 0.097 0.000 2.298 164 L HA 0.500 4.840 4.340 0.001 0.000 0.284 164 L C 1.160 178.112 176.870 0.137 0.000 1.013 164 L CA 0.098 54.989 54.840 0.085 0.000 0.824 164 L CB 1.085 43.119 42.059 -0.042 0.000 1.221 164 L HN 0.745 nan 8.230 nan 0.000 0.418 165 H N 4.525 123.641 119.070 0.076 0.000 2.326 165 H HA -0.053 4.504 4.556 0.001 0.000 0.301 165 H C 0.702 175.951 175.328 -0.132 0.000 1.081 165 H CA 1.971 57.948 56.048 -0.118 0.000 1.334 165 H CB 0.489 30.086 29.762 -0.275 0.000 1.385 165 H HN 0.749 nan 8.280 nan 0.000 0.504 166 R N -0.454 120.129 120.500 0.139 0.000 3.994 166 R HA -0.193 4.148 4.340 0.001 0.000 0.403 166 R C -0.480 175.890 176.300 0.116 0.000 1.126 166 R CA 1.129 57.282 56.100 0.088 0.000 1.143 166 R CB -1.504 28.789 30.300 -0.012 0.000 1.695 166 R HN 0.326 nan 8.270 nan 0.000 0.555 167 D N -0.071 120.481 120.400 0.253 0.000 3.007 167 D HA 0.230 4.870 4.640 0.001 0.000 0.363 167 D C -0.478 175.737 176.300 -0.143 0.000 1.474 167 D CA -0.325 53.715 54.000 0.068 0.000 0.767 167 D CB 0.337 41.135 40.800 -0.004 0.000 1.227 167 D HN 0.173 nan 8.370 nan 0.000 0.471 168 I N 2.140 122.557 120.570 -0.255 0.000 2.598 168 I HA 0.124 4.294 4.170 0.001 0.000 0.284 168 I C 0.531 176.389 176.117 -0.432 0.000 1.140 168 I CA 0.677 61.729 61.300 -0.414 0.000 1.420 168 I CB 0.211 38.069 38.000 -0.236 0.000 1.387 168 I HN 0.080 nan 8.210 nan 0.000 0.553 169 K N 3.176 123.301 120.400 -0.460 0.000 2.642 169 K HA 0.220 4.541 4.320 0.001 0.000 0.290 169 K C -0.305 176.182 176.600 -0.188 0.000 1.006 169 K CA -0.821 55.119 56.287 -0.578 0.000 0.869 169 K CB 0.722 32.528 32.500 -1.156 0.000 1.499 169 K HN 0.348 nan 8.250 nan 0.000 0.403 170 D N 0.821 121.240 120.400 0.032 0.000 2.149 170 D HA -0.222 4.418 4.640 0.001 0.000 0.198 170 D C 0.937 177.286 176.300 0.083 0.000 0.990 170 D CA 1.588 55.660 54.000 0.120 0.000 0.839 170 D CB -0.179 40.774 40.800 0.255 0.000 0.948 170 D HN 0.687 nan 8.370 nan 0.000 0.460 171 E N -0.262 119.963 120.200 0.043 0.000 2.265 171 E HA -0.077 4.273 4.350 0.001 0.000 0.196 171 E C 0.680 177.197 176.600 -0.138 0.000 0.996 171 E CA 0.644 57.011 56.400 -0.055 0.000 0.832 171 E CB -0.109 29.488 29.700 -0.171 0.000 0.756 171 E HN 0.278 nan 8.360 nan 0.000 0.491 172 N N 0.313 118.913 118.700 -0.166 0.000 2.279 172 N HA 0.188 4.928 4.740 0.001 0.000 0.226 172 N C -0.625 174.771 175.510 -0.190 0.000 1.126 172 N CA 0.275 53.208 53.050 -0.195 0.000 0.846 172 N CB 0.666 39.028 38.487 -0.207 0.000 1.050 172 N HN 0.082 nan 8.380 nan 0.000 0.502 173 I N 1.093 121.571 120.570 -0.154 0.000 2.447 173 I HA 0.299 4.470 4.170 0.001 0.000 0.287 173 I C -0.519 175.504 176.117 -0.157 0.000 1.023 173 I CA -0.565 60.637 61.300 -0.164 0.000 1.083 173 I CB 2.082 39.985 38.000 -0.161 0.000 1.245 173 I HN -0.296 nan 8.210 nan 0.000 0.434 174 L N 6.719 127.841 121.223 -0.168 0.000 2.322 174 L HA 0.586 4.926 4.340 0.001 0.000 0.279 174 L C -0.511 176.225 176.870 -0.224 0.000 1.036 174 L CA -0.753 53.991 54.840 -0.159 0.000 0.807 174 L CB 1.788 43.773 42.059 -0.125 0.000 1.226 174 L HN 0.451 nan 8.230 nan 0.000 0.433 175 I N 1.813 122.249 120.570 -0.223 0.000 2.355 175 I HA 0.154 4.325 4.170 0.001 0.000 0.288 175 I C -0.240 175.779 176.117 -0.163 0.000 0.999 175 I CA -0.461 60.666 61.300 -0.288 0.000 1.163 175 I CB 1.579 39.344 38.000 -0.392 0.000 1.316 175 I HN 0.493 nan 8.210 nan 0.000 0.454 176 D N 7.243 127.554 120.400 -0.149 0.000 2.374 176 D HA 0.124 4.764 4.640 0.001 0.000 0.240 176 D C 0.915 177.176 176.300 -0.064 0.000 1.229 176 D CA 0.056 54.002 54.000 -0.090 0.000 0.895 176 D CB 1.007 41.754 40.800 -0.089 0.000 1.046 176 D HN 0.492 nan 8.370 nan 0.000 0.498 177 L N 3.376 124.579 121.223 -0.034 0.000 2.275 177 L HA -0.134 4.207 4.340 0.001 0.000 0.215 177 L C 1.781 178.646 176.870 -0.008 0.000 1.119 177 L CA 0.502 55.342 54.840 -0.000 0.000 0.790 177 L CB -0.219 41.859 42.059 0.031 0.000 0.919 177 L HN 0.301 nan 8.230 nan 0.000 0.443 178 N N 0.118 118.805 118.700 -0.022 0.000 2.290 178 N HA -0.032 4.708 4.740 0.001 0.000 0.179 178 N C 1.727 177.228 175.510 -0.014 0.000 1.016 178 N CA 0.936 53.971 53.050 -0.026 0.000 0.871 178 N CB 0.064 38.535 38.487 -0.027 0.000 0.987 178 N HN 0.272 nan 8.380 nan 0.000 0.431 179 R N -0.395 120.095 120.500 -0.017 0.000 2.312 179 R HA 0.201 4.541 4.340 0.001 0.000 0.205 179 R C 0.626 176.927 176.300 0.002 0.000 0.904 179 R CA 0.437 56.530 56.100 -0.012 0.000 1.052 179 R CB 0.403 30.687 30.300 -0.026 0.000 1.014 179 R HN 0.145 nan 8.270 nan 0.000 0.503 180 G N 2.092 110.897 108.800 0.008 0.000 2.179 180 G HA2 -0.308 3.653 3.960 0.001 0.000 0.257 180 G HA3 -0.308 3.653 3.960 0.001 0.000 0.257 180 G C -0.357 174.545 174.900 0.004 0.000 1.010 180 G CA 0.278 45.405 45.100 0.046 0.000 0.736 180 G HN 0.385 nan 8.290 nan 0.000 0.513 181 E N -0.756 119.406 120.200 -0.064 0.000 2.175 181 E HA 0.607 4.957 4.350 0.001 0.000 0.278 181 E C -0.147 176.338 176.600 -0.191 0.000 0.969 181 E CA -0.948 55.390 56.400 -0.103 0.000 0.796 181 E CB 1.427 31.066 29.700 -0.101 0.000 1.104 181 E HN 0.102 nan 8.360 nan 0.000 0.395 182 L N 2.897 123.984 121.223 -0.225 0.000 2.360 182 L HA 0.406 4.746 4.340 0.001 0.000 0.271 182 L C -0.313 176.417 176.870 -0.232 0.000 1.057 182 L CA -0.056 54.609 54.840 -0.292 0.000 0.803 182 L CB 0.927 42.777 42.059 -0.348 0.000 1.207 182 L HN 0.386 nan 8.230 nan 0.000 0.445 183 K N 2.215 122.487 120.400 -0.214 0.000 2.482 183 K HA 0.468 4.789 4.320 0.001 0.000 0.251 183 K C -1.577 174.944 176.600 -0.131 0.000 0.936 183 K CA -0.927 55.257 56.287 -0.173 0.000 0.791 183 K CB 2.328 34.737 32.500 -0.153 0.000 1.213 183 K HN 0.215 nan 8.250 nan 0.000 0.428 184 L N 5.395 126.572 121.223 -0.078 0.000 2.331 184 L HA 0.505 4.845 4.340 0.001 0.000 0.278 184 L C -0.580 176.326 176.870 0.060 0.000 1.106 184 L CA -0.041 54.765 54.840 -0.057 0.000 0.824 184 L CB 0.402 42.447 42.059 -0.024 0.000 1.142 184 L HN 0.621 nan 8.230 nan 0.000 0.443 185 I N -0.188 120.378 120.570 -0.006 0.000 3.145 185 I HA 0.620 4.791 4.170 0.001 0.000 0.313 185 I C -1.068 175.055 176.117 0.011 0.000 1.122 185 I CA -0.969 60.361 61.300 0.051 0.000 0.987 185 I CB 1.943 39.907 38.000 -0.060 0.000 1.236 185 I HN 0.472 nan 8.210 nan 0.000 0.453 186 D N 1.961 122.378 120.400 0.028 0.000 3.437 186 D HA -0.196 4.444 4.640 0.001 0.000 0.243 186 D C -0.419 175.716 176.300 -0.274 0.000 1.104 186 D CA 0.885 54.851 54.000 -0.056 0.000 1.009 186 D CB -0.927 39.800 40.800 -0.122 0.000 0.937 186 D HN 0.569 nan 8.370 nan 0.000 0.417 187 F N -0.086 119.697 119.950 -0.278 0.000 2.692 187 F HA 0.250 4.777 4.527 0.000 0.000 0.303 187 F C 2.357 177.964 175.800 -0.322 0.000 1.114 187 F CA 0.285 58.031 58.000 -0.424 0.000 1.361 187 F CB 0.419 39.253 39.000 -0.275 0.000 1.063 187 F HN 0.370 nan 8.300 nan 0.000 0.550 188 G N -0.778 107.943 108.800 -0.130 0.000 2.535 188 G HA2 -0.158 3.802 3.960 0.001 0.000 0.218 188 G HA3 -0.158 3.802 3.960 0.001 0.000 0.218 188 G C 1.333 176.126 174.900 -0.179 0.000 1.122 188 G CA 0.902 45.919 45.100 -0.139 0.000 0.769 188 G HN 0.347 nan 8.290 nan 0.000 0.549 189 S N -0.244 115.318 115.700 -0.230 0.000 2.578 189 S HA 0.380 4.850 4.470 0.001 0.000 0.231 189 S C 1.249 175.717 174.600 -0.220 0.000 0.994 189 S CA -0.151 57.900 58.200 -0.248 0.000 0.956 189 S CB 0.978 63.991 63.200 -0.313 0.000 0.870 189 S HN 0.499 nan 8.310 nan 0.000 0.494 190 G N 1.240 109.922 108.800 -0.197 0.000 2.588 190 G HA2 0.721 4.681 3.960 0.001 0.000 0.281 190 G HA3 0.721 4.681 3.960 0.001 0.000 0.281 190 G C -0.430 174.442 174.900 -0.046 0.000 1.236 190 G CA -0.046 44.983 45.100 -0.118 0.000 0.969 190 G HN 0.539 nan 8.290 nan 0.000 0.504 191 A N -1.291 121.534 122.820 0.008 0.000 2.599 191 A HA 0.635 4.956 4.320 0.001 0.000 0.290 191 A C -0.605 177.029 177.584 0.083 0.000 1.101 191 A CA -0.767 51.306 52.037 0.060 0.000 0.674 191 A CB 0.585 19.675 19.000 0.150 0.000 1.277 191 A HN 0.708 nan 8.150 nan 0.000 0.419 192 L N 0.891 122.164 121.223 0.084 0.000 2.456 192 L HA 0.179 4.519 4.340 0.001 0.000 0.272 192 L C 0.111 177.055 176.870 0.124 0.000 1.189 192 L CA -0.391 54.488 54.840 0.065 0.000 0.846 192 L CB 0.389 42.467 42.059 0.032 0.000 1.111 192 L HN 0.695 nan 8.230 nan 0.000 0.475 193 L N 5.005 126.275 121.223 0.077 0.000 2.416 193 L HA 0.246 4.587 4.340 0.001 0.000 0.272 193 L C -0.002 176.915 176.870 0.079 0.000 1.161 193 L CA 0.454 55.347 54.840 0.088 0.000 0.845 193 L CB 0.241 42.288 42.059 -0.021 0.000 1.119 193 L HN 0.651 nan 8.230 nan 0.000 0.464 194 K N 2.037 122.502 120.400 0.108 0.000 2.509 194 K HA 0.447 4.768 4.320 0.001 0.000 0.266 194 K C -0.844 175.767 176.600 0.019 0.000 0.987 194 K CA -0.841 55.439 56.287 -0.011 0.000 0.868 194 K CB 1.388 33.796 32.500 -0.155 0.000 1.421 194 K HN 0.389 nan 8.250 nan 0.000 0.444 195 D N 1.073 121.472 120.400 -0.002 0.000 2.360 195 D HA -0.005 4.636 4.640 0.001 0.000 0.210 195 D C 0.228 176.570 176.300 0.070 0.000 1.047 195 D CA 0.584 54.604 54.000 0.034 0.000 0.854 195 D CB 0.557 41.359 40.800 0.003 0.000 0.936 195 D HN 0.722 nan 8.370 nan 0.000 0.514 196 T N -1.501 113.046 114.554 -0.012 0.000 2.849 196 T HA 0.344 4.695 4.350 0.001 0.000 0.276 196 T C 0.515 175.138 174.700 -0.129 0.000 0.971 196 T CA -0.774 61.315 62.100 -0.017 0.000 0.949 196 T CB 2.025 70.827 68.868 -0.110 0.000 1.093 196 T HN -0.201 nan 8.240 nan 0.000 0.545 197 V N 0.851 120.621 119.914 -0.240 0.000 2.686 197 V HA 0.299 4.419 4.120 0.001 0.000 0.295 197 V C -1.196 174.582 176.094 -0.528 0.000 1.055 197 V CA -0.578 61.389 62.300 -0.555 0.000 1.050 197 V CB -0.113 31.452 31.823 -0.429 0.000 0.984 197 V HN 0.748 nan 8.190 nan 0.000 0.482 198 Y N 3.667 123.620 120.300 -0.579 0.000 2.320 198 Y HA 0.388 4.938 4.550 0.000 0.000 0.334 198 Y C 1.287 176.932 175.900 -0.425 0.000 1.055 198 Y CA 0.021 57.763 58.100 -0.596 0.000 1.143 198 Y CB 1.863 39.636 38.460 -1.144 0.000 1.193 198 Y HN 0.742 nan 8.280 nan 0.000 0.477 199 T N -2.674 111.889 114.554 0.015 0.000 3.084 199 T HA 0.129 4.480 4.350 0.001 0.000 0.270 199 T C -0.399 174.534 174.700 0.388 0.000 1.008 199 T CA -0.408 61.820 62.100 0.215 0.000 0.900 199 T CB -0.205 68.743 68.868 0.133 0.000 1.084 199 T HN 0.631 nan 8.240 nan 0.000 0.538 200 D N 0.315 120.893 120.400 0.297 0.000 2.575 200 D HA 0.575 5.216 4.640 0.001 0.000 0.236 200 D C -1.324 175.059 176.300 0.140 0.000 1.075 200 D CA -0.830 53.325 54.000 0.259 0.000 0.860 200 D CB 2.404 43.305 40.800 0.168 0.000 1.475 200 D HN 0.144 nan 8.370 nan 0.000 0.474 201 F N 0.620 120.379 119.950 -0.318 0.000 2.654 201 F HA 0.311 4.839 4.527 0.001 0.000 0.314 201 F C -1.757 173.822 175.800 -0.368 0.000 1.116 201 F CA -0.715 56.928 58.000 -0.596 0.000 1.017 201 F CB 2.272 40.299 39.000 -1.621 0.000 1.285 201 F HN 0.339 nan 8.300 nan 0.000 0.448 202 D N 2.988 122.757 120.400 -1.051 0.000 2.785 202 D HA 0.311 4.952 4.640 0.001 0.000 0.324 202 D C 0.355 176.105 176.300 -0.917 0.000 1.523 202 D CA 0.457 54.017 54.000 -0.734 0.000 0.789 202 D CB 0.296 40.892 40.800 -0.340 0.000 1.171 202 D HN 0.761 nan 8.370 nan 0.000 0.447 203 G N -0.984 106.727 108.800 -1.815 0.000 2.531 203 G HA2 0.373 4.333 3.960 0.001 0.000 0.253 203 G HA3 0.373 4.333 3.960 0.001 0.000 0.253 203 G C -0.097 174.540 174.900 -0.438 0.000 1.439 203 G CA -0.350 44.167 45.100 -0.973 0.000 1.056 203 G HN 0.148 nan 8.290 nan 0.000 0.555 204 T N 0.182 114.721 114.554 -0.025 0.000 2.749 204 T HA 0.217 4.567 4.350 0.001 0.000 0.295 204 T C 1.477 176.395 174.700 0.363 0.000 0.936 204 T CA -0.301 61.884 62.100 0.142 0.000 1.060 204 T CB 1.734 70.669 68.868 0.113 0.000 0.904 204 T HN 0.525 nan 8.240 nan 0.000 0.500 205 R N 2.807 123.503 120.500 0.328 0.000 2.091 205 R HA -0.114 4.227 4.340 0.001 0.000 0.238 205 R C 2.166 178.645 176.300 0.297 0.000 1.136 205 R CA 1.838 58.150 56.100 0.354 0.000 0.959 205 R CB -0.482 29.990 30.300 0.287 0.000 0.856 205 R HN 0.637 nan 8.270 nan 0.000 0.437 206 V N -2.061 118.025 119.914 0.286 0.000 3.078 206 V HA -0.115 4.006 4.120 0.001 0.000 0.265 206 V C 1.010 177.246 176.094 0.236 0.000 1.122 206 V CA 1.229 63.669 62.300 0.233 0.000 1.141 206 V CB -0.738 31.177 31.823 0.152 0.000 0.735 206 V HN 0.254 nan 8.190 nan 0.000 0.498 207 Y N 1.428 121.870 120.300 0.236 0.000 2.467 207 Y HA 0.390 4.940 4.550 0.001 0.000 0.250 207 Y C 1.683 177.758 175.900 0.292 0.000 1.155 207 Y CA 0.065 58.327 58.100 0.270 0.000 1.249 207 Y CB 0.181 38.753 38.460 0.186 0.000 1.146 207 Y HN 0.414 nan 8.280 nan 0.000 0.524 208 S N 1.963 117.811 115.700 0.247 0.000 2.584 208 S HA 0.406 4.877 4.470 0.001 0.000 0.273 208 S C -2.677 171.719 174.600 -0.341 0.000 1.311 208 S CA -1.491 56.592 58.200 -0.195 0.000 1.034 208 S CB 1.474 64.401 63.200 -0.456 0.000 0.939 208 S HN -0.056 nan 8.310 nan 0.000 0.513 209 P HA 0.310 nan 4.420 nan 0.000 0.276 209 P C -2.093 174.738 177.300 -0.783 0.000 1.252 209 P CA -1.881 60.466 63.100 -1.255 0.000 0.802 209 P CB 0.226 31.437 31.700 -0.814 0.000 1.035 210 P HA -0.195 nan 4.420 nan 0.000 0.216 210 P C 1.385 178.500 177.300 -0.309 0.000 1.150 210 P CA 1.705 64.495 63.100 -0.516 0.000 0.837 210 P CB -0.168 31.248 31.700 -0.474 0.000 0.786 211 E N -0.519 119.567 120.200 -0.191 0.000 2.204 211 E HA -0.197 4.153 4.350 0.001 0.000 0.194 211 E C 2.126 178.786 176.600 0.101 0.000 0.989 211 E CA 0.902 57.334 56.400 0.053 0.000 0.824 211 E CB -1.448 28.358 29.700 0.177 0.000 0.756 211 E HN 0.456 nan 8.360 nan 0.000 0.477 212 W N 1.822 123.034 121.300 -0.147 0.000 2.409 212 W HA -0.107 4.553 4.660 0.000 0.000 0.299 212 W C 1.717 178.201 176.519 -0.057 0.000 1.203 212 W CA 0.556 57.834 57.345 -0.112 0.000 1.298 212 W CB 0.013 29.225 29.460 -0.413 0.000 1.127 212 W HN -0.079 nan 8.180 nan 0.000 0.528 213 I N 1.631 122.034 120.570 -0.279 0.000 2.163 213 I HA -0.280 3.891 4.170 0.001 0.000 0.243 213 I C 2.474 178.373 176.117 -0.363 0.000 1.085 213 I CA 1.717 62.823 61.300 -0.323 0.000 1.347 213 I CB -1.386 36.486 38.000 -0.214 0.000 1.044 213 I HN 0.076 nan 8.210 nan 0.000 0.408 214 R N -0.853 119.381 120.500 -0.443 0.000 2.100 214 R HA -0.069 4.271 4.340 0.001 0.000 0.220 214 R C 1.690 177.601 176.300 -0.648 0.000 1.091 214 R CA 1.044 56.759 56.100 -0.642 0.000 0.986 214 R CB -0.065 29.621 30.300 -1.024 0.000 0.888 214 R HN 0.332 nan 8.270 nan 0.000 0.444 215 Y N -1.492 118.728 120.300 -0.133 0.000 2.453 215 Y HA 0.258 4.809 4.550 0.000 0.000 0.247 215 Y C -0.054 175.818 175.900 -0.045 0.000 1.124 215 Y CA -0.579 57.464 58.100 -0.096 0.000 1.243 215 Y CB -0.068 38.371 38.460 -0.035 0.000 1.213 215 Y HN 0.096 nan 8.280 nan 0.000 0.523 216 H N 0.432 119.363 119.070 -0.230 0.000 2.791 216 H HA -0.164 4.393 4.556 0.000 0.000 0.302 216 H C -0.354 175.103 175.328 0.215 0.000 1.198 216 H CA 0.415 56.252 56.048 -0.353 0.000 1.145 216 H CB -0.847 28.671 29.762 -0.407 0.000 1.385 216 H HN 0.353 nan 8.280 nan 0.000 0.409 217 R N 0.484 121.228 120.500 0.408 0.000 2.604 217 R HA 0.484 4.824 4.340 0.001 0.000 0.281 217 R C -1.220 175.287 176.300 0.346 0.000 1.020 217 R CA -0.763 55.506 56.100 0.283 0.000 0.899 217 R CB 2.059 32.437 30.300 0.130 0.000 1.205 217 R HN 0.210 nan 8.270 nan 0.000 0.450 218 Y N -1.732 118.624 120.300 0.095 0.000 2.656 218 Y HA 0.533 5.084 4.550 0.000 0.000 0.334 218 Y C -1.252 174.628 175.900 -0.033 0.000 1.179 218 Y CA -1.327 56.800 58.100 0.045 0.000 1.050 218 Y CB 1.097 39.573 38.460 0.027 0.000 1.308 218 Y HN 0.508 nan 8.280 nan 0.000 0.456 219 H N 0.163 119.395 119.070 0.270 0.000 2.533 219 H HA 0.503 5.060 4.556 0.001 0.000 0.343 219 H C 0.949 176.468 175.328 0.318 0.000 1.160 219 H CA 0.041 56.235 56.048 0.243 0.000 1.218 219 H CB 2.173 32.017 29.762 0.137 0.000 1.566 219 H HN 1.026 nan 8.280 nan 0.000 0.522 220 G N 1.291 110.352 108.800 0.434 0.000 2.545 220 G HA2 -0.297 3.663 3.960 0.001 0.000 0.217 220 G HA3 -0.297 3.663 3.960 0.001 0.000 0.217 220 G C 1.438 176.456 174.900 0.196 0.000 1.218 220 G CA 0.818 46.054 45.100 0.227 0.000 0.787 220 G HN 0.557 nan 8.290 nan 0.000 0.571 221 R N 0.728 121.330 120.500 0.170 0.000 2.073 221 R HA -0.045 4.295 4.340 0.001 0.000 0.234 221 R C 3.152 179.486 176.300 0.057 0.000 1.134 221 R CA 1.762 57.938 56.100 0.128 0.000 0.952 221 R CB -0.450 29.841 30.300 -0.015 0.000 0.850 221 R HN 0.530 nan 8.270 nan 0.000 0.433 222 S N 0.686 116.437 115.700 0.086 0.000 2.383 222 S HA -0.051 4.419 4.470 0.001 0.000 0.227 222 S C 2.241 176.935 174.600 0.157 0.000 1.026 222 S CA 0.855 59.109 58.200 0.091 0.000 0.981 222 S CB -0.201 63.068 63.200 0.115 0.000 0.818 222 S HN 0.366 nan 8.310 nan 0.000 0.472 223 A N 2.011 124.935 122.820 0.172 0.000 1.930 223 A HA 0.377 4.697 4.320 0.001 0.000 0.217 223 A C 2.500 180.177 177.584 0.156 0.000 1.175 223 A CA 1.518 53.616 52.037 0.102 0.000 0.627 223 A CB -1.353 17.622 19.000 -0.042 0.000 0.815 223 A HN 0.805 nan 8.150 nan 0.000 0.443 224 A N -0.541 122.392 122.820 0.189 0.000 1.898 224 A HA 0.012 4.332 4.320 0.001 0.000 0.216 224 A C 2.204 179.931 177.584 0.239 0.000 1.181 224 A CA 1.709 53.891 52.037 0.241 0.000 0.620 224 A CB -0.876 18.360 19.000 0.393 0.000 0.819 224 A HN 0.359 nan 8.150 nan 0.000 0.442 225 V N -0.984 119.040 119.914 0.185 0.000 2.343 225 V HA -0.251 3.869 4.120 0.001 0.000 0.247 225 V C 2.248 178.449 176.094 0.178 0.000 1.051 225 V CA 1.738 64.119 62.300 0.135 0.000 1.036 225 V CB -0.878 30.931 31.823 -0.024 0.000 0.654 225 V HN 0.859 nan 8.190 nan 0.000 0.451 226 W N 1.669 123.001 121.300 0.052 0.000 2.333 226 W HA -0.268 4.392 4.660 0.000 0.000 0.316 226 W C 2.771 179.349 176.519 0.097 0.000 1.215 226 W CA 2.665 60.046 57.345 0.061 0.000 1.278 226 W CB -0.628 28.856 29.460 0.039 0.000 1.154 226 W HN 0.504 nan 8.180 nan 0.000 0.486 227 S N 0.690 116.606 115.700 0.360 0.000 2.419 227 S HA -0.221 4.249 4.470 0.001 0.000 0.233 227 S C 2.070 176.820 174.600 0.251 0.000 1.016 227 S CA 1.468 59.874 58.200 0.343 0.000 0.974 227 S CB -1.010 62.396 63.200 0.344 0.000 0.786 227 S HN 0.354 nan 8.310 nan 0.000 0.492 228 L N 1.282 122.632 121.223 0.211 0.000 2.093 228 L HA 0.088 4.428 4.340 0.001 0.000 0.208 228 L C 2.986 180.000 176.870 0.240 0.000 1.085 228 L CA 1.049 56.066 54.840 0.296 0.000 0.755 228 L CB -1.048 41.191 42.059 0.299 0.000 0.904 228 L HN 0.524 nan 8.230 nan 0.000 0.435 229 G N 0.218 109.028 108.800 0.017 0.000 2.422 229 G HA2 -0.198 3.762 3.960 0.001 0.000 0.218 229 G HA3 -0.198 3.762 3.960 0.001 0.000 0.218 229 G C 1.515 176.262 174.900 -0.256 0.000 1.146 229 G CA 0.369 45.363 45.100 -0.176 0.000 0.769 229 G HN 0.139 nan 8.290 nan 0.000 0.547 230 I N 0.511 120.901 120.570 -0.300 0.000 2.252 230 I HA -0.062 4.108 4.170 0.001 0.000 0.245 230 I C 2.629 178.664 176.117 -0.136 0.000 1.102 230 I CA 0.710 61.791 61.300 -0.364 0.000 1.385 230 I CB -1.095 36.609 38.000 -0.492 0.000 1.064 230 I HN 0.163 nan 8.210 nan 0.000 0.414 231 L N 0.700 121.991 121.223 0.112 0.000 2.046 231 L HA -0.192 4.149 4.340 0.001 0.000 0.208 231 L C 2.328 179.262 176.870 0.108 0.000 1.077 231 L CA 1.612 56.601 54.840 0.249 0.000 0.747 231 L CB -0.715 41.556 42.059 0.354 0.000 0.896 231 L HN 0.136 nan 8.230 nan 0.000 0.432 232 L N -1.419 119.772 121.223 -0.054 0.000 2.027 232 L HA -0.218 4.123 4.340 0.001 0.000 0.206 232 L C 2.378 179.121 176.870 -0.212 0.000 1.074 232 L CA 1.913 56.551 54.840 -0.338 0.000 0.745 232 L CB -1.132 40.416 42.059 -0.852 0.000 0.898 232 L HN 0.459 nan 8.230 nan 0.000 0.433 233 Y N 0.444 120.576 120.300 -0.280 0.000 2.128 233 Y HA -0.315 4.235 4.550 0.000 0.000 0.284 233 Y C 2.436 178.221 175.900 -0.191 0.000 1.154 233 Y CA 2.209 60.150 58.100 -0.265 0.000 1.149 233 Y CB -0.465 37.746 38.460 -0.416 0.000 0.976 233 Y HN 0.486 nan 8.280 nan 0.000 0.505 234 D N -0.394 120.040 120.400 0.056 0.000 2.123 234 D HA -0.246 4.394 4.640 0.001 0.000 0.196 234 D C 2.106 178.406 176.300 0.000 0.000 0.992 234 D CA 2.044 56.074 54.000 0.050 0.000 0.833 234 D CB -0.234 40.631 40.800 0.109 0.000 0.954 234 D HN 0.456 nan 8.370 nan 0.000 0.455 235 M N -0.400 119.209 119.600 0.015 0.000 2.099 235 M HA -0.106 4.374 4.480 0.001 0.000 0.262 235 M C 2.228 178.510 176.300 -0.031 0.000 1.067 235 M CA 1.337 56.666 55.300 0.047 0.000 1.124 235 M CB -0.055 32.608 32.600 0.105 0.000 1.353 235 M HN 0.134 nan 8.290 nan 0.000 0.410 236 V N -4.366 115.472 119.914 -0.128 0.000 3.406 236 V HA -0.031 4.089 4.120 0.001 0.000 0.263 236 V C 1.439 177.405 176.094 -0.214 0.000 1.172 236 V CA 0.697 62.903 62.300 -0.156 0.000 1.140 236 V CB -0.658 31.047 31.823 -0.197 0.000 0.784 236 V HN 0.527 nan 8.190 nan 0.000 0.467 237 C N 0.658 119.768 119.300 -0.317 0.000 3.188 237 C HA 0.692 5.152 4.460 0.001 0.000 0.315 237 C C 2.075 176.967 174.990 -0.163 0.000 1.285 237 C CA 0.321 59.140 59.018 -0.331 0.000 1.729 237 C CB -0.221 27.077 27.740 -0.737 0.000 2.257 237 C HN 0.924 nan 8.230 nan 0.000 0.645 238 G N 1.112 109.845 108.800 -0.111 0.000 2.159 238 G HA2 -0.144 3.816 3.960 0.001 0.000 0.256 238 G HA3 -0.144 3.816 3.960 0.001 0.000 0.256 238 G C -0.519 174.355 174.900 -0.042 0.000 0.977 238 G CA 0.618 45.680 45.100 -0.063 0.000 0.652 238 G HN 0.498 nan 8.290 nan 0.000 0.531 239 D N -0.771 119.624 120.400 -0.009 0.000 2.683 239 D HA 0.354 4.994 4.640 0.001 0.000 0.246 239 D C 0.575 176.934 176.300 0.098 0.000 1.238 239 D CA -0.162 53.859 54.000 0.036 0.000 0.759 239 D CB 1.473 42.295 40.800 0.037 0.000 1.349 239 D HN 0.545 nan 8.370 nan 0.000 0.426 240 I N -0.964 119.618 120.570 0.020 0.000 2.779 240 I HA 0.334 4.504 4.170 0.001 0.000 0.285 240 I C -1.457 174.478 176.117 -0.304 0.000 1.134 240 I CA -1.264 59.956 61.300 -0.133 0.000 1.398 240 I CB 0.875 38.736 38.000 -0.231 0.000 1.404 240 I HN 0.124 nan 8.210 nan 0.000 0.587 241 P HA 0.064 nan 4.420 nan 0.000 0.221 241 P C -0.166 176.631 177.300 -0.838 0.000 1.155 241 P CA 1.087 63.388 63.100 -1.332 0.000 0.812 241 P CB 0.105 30.396 31.700 -2.348 0.000 0.801 242 F N -0.404 119.378 119.950 -0.280 0.000 2.532 242 F HA 0.412 4.939 4.527 0.000 0.000 0.321 242 F C 1.415 177.133 175.800 -0.137 0.000 1.089 242 F CA -0.937 56.969 58.000 -0.156 0.000 0.926 242 F CB 1.411 40.365 39.000 -0.076 0.000 1.168 242 F HN -0.315 nan 8.300 nan 0.000 0.459 243 E N 0.209 120.427 120.200 0.031 0.000 2.391 243 E HA 0.089 4.440 4.350 0.001 0.000 0.206 243 E C -0.315 176.130 176.600 -0.258 0.000 0.851 243 E CA 0.398 56.689 56.400 -0.182 0.000 1.059 243 E CB 0.388 29.851 29.700 -0.394 0.000 1.065 243 E HN 0.695 nan 8.360 nan 0.000 0.512 244 H N 0.270 119.390 119.070 0.083 0.000 2.573 244 H HA 0.171 4.727 4.556 0.000 0.000 0.351 244 H C 0.365 175.696 175.328 0.005 0.000 1.163 244 H CA -0.716 55.356 56.048 0.040 0.000 1.205 244 H CB 1.504 31.278 29.762 0.019 0.000 1.605 244 H HN -0.223 nan 8.280 nan 0.000 0.525 245 D N 1.521 121.997 120.400 0.127 0.000 2.149 245 D HA -0.170 4.471 4.640 0.001 0.000 0.194 245 D C 1.452 177.724 176.300 -0.047 0.000 1.001 245 D CA 1.491 55.502 54.000 0.018 0.000 0.849 245 D CB 0.042 40.842 40.800 -0.000 0.000 0.939 245 D HN 0.617 nan 8.370 nan 0.000 0.449 246 E N 0.551 120.738 120.200 -0.021 0.000 2.153 246 E HA -0.134 4.216 4.350 0.001 0.000 0.194 246 E C 1.993 178.534 176.600 -0.098 0.000 0.988 246 E CA 0.818 57.180 56.400 -0.062 0.000 0.811 246 E CB -0.084 29.588 29.700 -0.047 0.000 0.746 246 E HN 0.461 nan 8.360 nan 0.000 0.466 247 E N 0.008 120.160 120.200 -0.079 0.000 2.107 247 E HA -0.099 4.251 4.350 0.001 0.000 0.191 247 E C 2.062 178.287 176.600 -0.626 0.000 0.982 247 E CA 0.682 56.972 56.400 -0.183 0.000 0.809 247 E CB -0.080 29.642 29.700 0.037 0.000 0.756 247 E HN 0.287 nan 8.360 nan 0.000 0.459 248 I N 1.087 121.336 120.570 -0.535 0.000 2.179 248 I HA -0.269 3.901 4.170 0.001 0.000 0.242 248 I C 2.376 178.248 176.117 -0.409 0.000 1.088 248 I CA 1.138 62.075 61.300 -0.604 0.000 1.357 248 I CB -0.192 37.682 38.000 -0.211 0.000 1.051 248 I HN 0.086 nan 8.210 nan 0.000 0.409 249 I N 0.291 120.690 120.570 -0.285 0.000 2.286 249 I HA -0.273 3.897 4.170 0.001 0.000 0.248 249 I C 2.742 178.763 176.117 -0.160 0.000 1.115 249 I CA 1.192 62.362 61.300 -0.216 0.000 1.392 249 I CB -0.303 37.586 38.000 -0.185 0.000 1.065 249 I HN 0.186 nan 8.210 nan 0.000 0.418 250 R N 1.158 121.557 120.500 -0.169 0.000 2.119 250 R HA -0.050 4.291 4.340 0.001 0.000 0.222 250 R C 1.614 177.874 176.300 -0.066 0.000 1.088 250 R CA 1.098 57.140 56.100 -0.098 0.000 0.984 250 R CB -0.152 30.101 30.300 -0.078 0.000 0.884 250 R HN 0.371 nan 8.270 nan 0.000 0.447 251 G N 0.879 109.582 108.800 -0.162 0.000 2.203 251 G HA2 -0.335 3.625 3.960 0.001 0.000 0.263 251 G HA3 -0.335 3.625 3.960 0.001 0.000 0.263 251 G C -0.397 174.601 174.900 0.162 0.000 1.012 251 G CA 0.570 45.674 45.100 0.006 0.000 0.749 251 G HN 0.470 nan 8.290 nan 0.000 0.512 252 Q N -0.362 119.520 119.800 0.137 0.000 2.294 252 Q HA 0.485 4.825 4.340 0.001 0.000 0.257 252 Q C 0.011 176.151 176.000 0.233 0.000 0.955 252 Q CA -0.489 55.414 55.803 0.166 0.000 0.936 252 Q CB 2.042 30.848 28.738 0.114 0.000 1.188 252 Q HN 0.175 nan 8.270 nan 0.000 0.420 253 V N 4.589 124.579 119.914 0.127 0.000 2.383 253 V HA 0.321 4.441 4.120 0.001 0.000 0.275 253 V C -0.552 175.542 176.094 -0.000 0.000 1.036 253 V CA -0.517 61.738 62.300 -0.076 0.000 0.889 253 V CB 0.420 32.128 31.823 -0.192 0.000 0.985 253 V HN 0.576 nan 8.190 nan 0.000 0.459 254 F N 5.815 125.650 119.950 -0.191 0.000 2.458 254 F HA 0.699 5.226 4.527 0.000 0.000 0.336 254 F C -0.815 174.914 175.800 -0.118 0.000 1.114 254 F CA -0.990 56.976 58.000 -0.057 0.000 0.987 254 F CB 1.160 40.158 39.000 -0.004 0.000 1.130 254 F HN 0.354 nan 8.300 nan 0.000 0.458 255 F N 6.093 125.609 119.950 -0.723 0.000 2.405 255 F HA 0.388 4.916 4.527 0.001 0.000 0.355 255 F C 1.247 176.513 175.800 -0.889 0.000 1.121 255 F CA -0.381 57.284 58.000 -0.559 0.000 1.112 255 F CB 1.417 40.181 39.000 -0.392 0.000 1.126 255 F HN 0.559 nan 8.300 nan 0.000 0.481 256 R N 0.681 121.037 120.500 -0.240 0.000 2.265 256 R HA 0.237 4.578 4.340 0.001 0.000 0.194 256 R C -0.059 176.222 176.300 -0.032 0.000 0.931 256 R CA 0.132 56.221 56.100 -0.019 0.000 1.032 256 R CB 0.245 30.658 30.300 0.187 0.000 0.980 256 R HN 0.450 nan 8.270 nan 0.000 0.497 257 Q N 1.059 120.817 119.800 -0.071 0.000 2.359 257 Q HA 0.296 4.636 4.340 0.001 0.000 0.275 257 Q C -0.800 175.147 176.000 -0.088 0.000 1.082 257 Q CA -1.074 54.688 55.803 -0.068 0.000 0.849 257 Q CB 1.967 30.652 28.738 -0.088 0.000 1.377 257 Q HN -0.024 nan 8.270 nan 0.000 0.452 258 R N 1.276 121.725 120.500 -0.085 0.000 2.421 258 R HA 0.260 4.601 4.340 0.001 0.000 0.305 258 R C -1.308 174.907 176.300 -0.141 0.000 1.039 258 R CA 0.171 56.208 56.100 -0.107 0.000 1.003 258 R CB -0.365 29.892 30.300 -0.073 0.000 0.959 258 R HN 0.333 nan 8.270 nan 0.000 0.427 259 V N 3.918 123.692 119.914 -0.232 0.000 2.686 259 V HA 0.174 4.294 4.120 0.001 0.000 0.306 259 V C 0.032 175.931 176.094 -0.325 0.000 1.065 259 V CA -0.920 61.194 62.300 -0.310 0.000 0.894 259 V CB 2.129 33.644 31.823 -0.513 0.000 1.004 259 V HN 0.950 nan 8.190 nan 0.000 0.424 260 S N 3.063 118.639 115.700 -0.206 0.000 2.566 260 S HA 0.078 4.549 4.470 0.001 0.000 0.280 260 S C 1.278 175.757 174.600 -0.201 0.000 1.343 260 S CA 0.322 58.444 58.200 -0.131 0.000 1.036 260 S CB 1.018 64.230 63.200 0.020 0.000 0.866 260 S HN 0.701 nan 8.310 nan 0.000 0.526 261 S N 1.352 116.978 115.700 -0.123 0.000 2.399 261 S HA -0.110 4.360 4.470 0.001 0.000 0.231 261 S C 1.786 176.370 174.600 -0.027 0.000 1.022 261 S CA 1.397 59.535 58.200 -0.103 0.000 0.983 261 S CB -0.471 62.696 63.200 -0.054 0.000 0.803 261 S HN 0.834 nan 8.310 nan 0.000 0.480 262 E N -0.110 120.113 120.200 0.039 0.000 2.072 262 E HA -0.159 4.191 4.350 0.001 0.000 0.191 262 E C 2.349 179.026 176.600 0.127 0.000 0.985 262 E CA 1.104 57.615 56.400 0.186 0.000 0.801 262 E CB -0.230 29.645 29.700 0.292 0.000 0.750 262 E HN 0.523 nan 8.360 nan 0.000 0.452 263 C N 1.180 120.311 119.300 -0.283 0.000 2.432 263 C HA -0.138 4.323 4.460 0.001 0.000 0.277 263 C C 2.649 177.345 174.990 -0.490 0.000 1.249 263 C CA 0.978 59.484 59.018 -0.854 0.000 1.725 263 C CB -0.730 26.309 27.740 -1.169 0.000 2.028 263 C HN 0.422 nan 8.230 nan 0.000 0.477 264 Q N -0.839 118.704 119.800 -0.428 0.000 2.096 264 Q HA -0.244 4.097 4.340 0.001 0.000 0.204 264 Q C 2.242 178.212 176.000 -0.050 0.000 0.982 264 Q CA 1.951 57.530 55.803 -0.373 0.000 0.850 264 Q CB -0.571 27.808 28.738 -0.599 0.000 0.901 264 Q HN 0.815 nan 8.270 nan 0.000 0.422 265 H N 0.782 119.817 119.070 -0.058 0.000 2.293 265 H HA -0.151 4.405 4.556 0.001 0.000 0.300 265 H C 2.142 177.527 175.328 0.094 0.000 1.082 265 H CA 1.522 57.610 56.048 0.067 0.000 1.308 265 H CB -0.055 29.802 29.762 0.159 0.000 1.375 265 H HN 0.211 nan 8.280 nan 0.000 0.495 266 L N 1.180 122.448 121.223 0.075 0.000 2.042 266 L HA -0.139 4.202 4.340 0.001 0.000 0.210 266 L C 2.613 179.430 176.870 -0.088 0.000 1.076 266 L CA 1.383 56.128 54.840 -0.158 0.000 0.749 266 L CB -0.943 40.834 42.059 -0.470 0.000 0.893 266 L HN 0.308 nan 8.230 nan 0.000 0.432 267 I N -0.759 119.732 120.570 -0.132 0.000 2.179 267 I HA -0.321 3.850 4.170 0.001 0.000 0.242 267 I C 2.616 178.708 176.117 -0.042 0.000 1.088 267 I CA 1.370 62.612 61.300 -0.097 0.000 1.357 267 I CB -0.328 37.685 38.000 0.021 0.000 1.051 267 I HN 0.241 nan 8.210 nan 0.000 0.409 268 R N -0.588 119.922 120.500 0.016 0.000 2.152 268 R HA -0.214 4.126 4.340 0.001 0.000 0.232 268 R C 2.069 178.416 176.300 0.078 0.000 1.117 268 R CA 1.279 57.395 56.100 0.027 0.000 0.981 268 R CB -0.313 30.006 30.300 0.032 0.000 0.870 268 R HN 0.467 nan 8.270 nan 0.000 0.451 269 W N 0.666 121.861 121.300 -0.176 0.000 2.407 269 W HA -0.115 4.545 4.660 0.001 0.000 0.305 269 W C 1.845 178.342 176.519 -0.037 0.000 1.196 269 W CA -0.020 57.252 57.345 -0.122 0.000 1.311 269 W CB -0.808 28.562 29.460 -0.151 0.000 1.135 269 W HN -0.027 nan 8.180 nan 0.000 0.514 270 C N 0.278 119.592 119.300 0.024 0.000 2.422 270 C HA -0.094 4.366 4.460 0.001 0.000 0.279 270 C C 2.279 177.240 174.990 -0.049 0.000 1.305 270 C CA 0.620 59.595 59.018 -0.071 0.000 1.757 270 C CB -1.461 26.232 27.740 -0.078 0.000 1.962 270 C HN 0.090 nan 8.230 nan 0.000 0.499 271 L N 0.959 122.116 121.223 -0.110 0.000 2.783 271 L HA 0.269 4.609 4.340 0.001 0.000 0.236 271 L C 1.068 178.051 176.870 0.189 0.000 1.225 271 L CA -0.457 54.231 54.840 -0.254 0.000 1.026 271 L CB -0.730 41.041 42.059 -0.481 0.000 1.314 271 L HN 0.165 nan 8.230 nan 0.000 0.489 272 A N 0.082 123.064 122.820 0.270 0.000 2.511 272 A HA 0.182 4.502 4.320 0.001 0.000 0.242 272 A C 1.303 179.106 177.584 0.365 0.000 1.069 272 A CA -0.146 52.066 52.037 0.292 0.000 0.763 272 A CB 0.480 19.648 19.000 0.280 0.000 1.001 272 A HN 0.396 nan 8.150 nan 0.000 0.498 273 L N 1.386 122.772 121.223 0.272 0.000 2.046 273 L HA -0.092 4.249 4.340 0.001 0.000 0.208 273 L C 1.332 178.286 176.870 0.140 0.000 1.077 273 L CA 1.184 56.143 54.840 0.198 0.000 0.747 273 L CB -0.246 41.886 42.059 0.122 0.000 0.896 273 L HN 0.685 nan 8.230 nan 0.000 0.432 274 R N 0.080 120.667 120.500 0.144 0.000 2.267 274 R HA 0.098 4.438 4.340 0.001 0.000 0.319 274 R C -1.540 174.844 176.300 0.140 0.000 1.067 274 R CA -1.571 54.604 56.100 0.124 0.000 0.936 274 R CB 0.638 31.003 30.300 0.108 0.000 1.006 274 R HN -0.089 nan 8.270 nan 0.000 0.452 275 P HA -0.256 nan 4.420 nan 0.000 0.216 275 P C 1.064 178.428 177.300 0.106 0.000 1.154 275 P CA 1.521 64.699 63.100 0.130 0.000 0.865 275 P CB 0.195 31.978 31.700 0.138 0.000 0.789 276 S N -1.645 114.110 115.700 0.092 0.000 2.474 276 S HA -0.123 4.348 4.470 0.001 0.000 0.235 276 S C 1.438 176.108 174.600 0.116 0.000 0.997 276 S CA 1.142 59.388 58.200 0.077 0.000 0.949 276 S CB -0.998 62.237 63.200 0.059 0.000 0.766 276 S HN 0.089 nan 8.310 nan 0.000 0.517 277 D N 1.396 121.888 120.400 0.153 0.000 2.355 277 D HA 0.134 4.774 4.640 0.001 0.000 0.218 277 D C 0.651 177.138 176.300 0.312 0.000 1.004 277 D CA 0.243 54.382 54.000 0.232 0.000 0.880 277 D CB -0.009 40.922 40.800 0.217 0.000 0.911 277 D HN 0.496 nan 8.370 nan 0.000 0.528 278 R N 1.465 122.058 120.500 0.154 0.000 2.582 278 R HA 0.249 4.589 4.340 0.001 0.000 0.271 278 R C -2.151 173.995 176.300 -0.257 0.000 1.078 278 R CA -1.238 54.843 56.100 -0.033 0.000 1.127 278 R CB 0.277 30.577 30.300 0.001 0.000 1.038 278 R HN 0.013 nan 8.270 nan 0.000 0.500 279 P HA 0.016 nan 4.420 nan 0.000 0.274 279 P C -0.385 176.644 177.300 -0.451 0.000 1.231 279 P CA -0.327 62.246 63.100 -0.878 0.000 0.790 279 P CB 0.801 31.523 31.700 -1.629 0.000 0.951 280 T N -1.343 113.026 114.554 -0.308 0.000 2.754 280 T HA 0.198 4.548 4.350 0.001 0.000 0.286 280 T C 1.163 175.723 174.700 -0.234 0.000 0.997 280 T CA -0.228 61.701 62.100 -0.284 0.000 0.982 280 T CB -0.107 68.681 68.868 -0.132 0.000 1.027 280 T HN 0.089 nan 8.240 nan 0.000 0.529 281 F N 0.191 120.084 119.950 -0.096 0.000 2.171 281 F HA 0.051 4.579 4.527 0.001 0.000 0.300 281 F C 2.646 178.382 175.800 -0.107 0.000 1.090 281 F CA 1.323 59.244 58.000 -0.131 0.000 1.293 281 F CB -0.891 38.015 39.000 -0.156 0.000 1.013 281 F HN 0.840 nan 8.300 nan 0.000 0.486 282 E N 0.493 120.758 120.200 0.109 0.000 2.077 282 E HA -0.233 4.117 4.350 0.001 0.000 0.193 282 E C 1.997 178.657 176.600 0.100 0.000 0.989 282 E CA 1.593 58.042 56.400 0.083 0.000 0.800 282 E CB -0.136 29.610 29.700 0.076 0.000 0.746 282 E HN 0.490 nan 8.360 nan 0.000 0.452 283 E N 0.231 120.471 120.200 0.066 0.000 2.110 283 E HA -0.172 4.179 4.350 0.001 0.000 0.193 283 E C 2.182 178.866 176.600 0.139 0.000 0.988 283 E CA 1.191 57.657 56.400 0.110 0.000 0.804 283 E CB -0.052 29.645 29.700 -0.006 0.000 0.745 283 E HN 0.393 nan 8.360 nan 0.000 0.458 284 I N 0.969 121.559 120.570 0.034 0.000 2.179 284 I HA -0.304 3.866 4.170 0.001 0.000 0.242 284 I C 2.331 178.619 176.117 0.285 0.000 1.088 284 I CA 1.294 62.676 61.300 0.135 0.000 1.357 284 I CB -0.210 37.856 38.000 0.111 0.000 1.051 284 I HN 0.111 nan 8.210 nan 0.000 0.409 285 Q N 0.197 120.108 119.800 0.186 0.000 2.369 285 Q HA -0.082 4.258 4.340 0.001 0.000 0.206 285 Q C 1.169 177.395 176.000 0.376 0.000 0.963 285 Q CA 0.674 56.614 55.803 0.228 0.000 0.894 285 Q CB 0.018 28.682 28.738 -0.124 0.000 0.965 285 Q HN 0.465 nan 8.270 nan 0.000 0.475 286 N N -0.333 118.553 118.700 0.309 0.000 2.280 286 N HA -0.043 4.698 4.740 0.001 0.000 0.192 286 N C -0.169 175.532 175.510 0.318 0.000 1.109 286 N CA 0.150 53.368 53.050 0.281 0.000 0.855 286 N CB 0.209 38.827 38.487 0.218 0.000 0.974 286 N HN 0.280 nan 8.380 nan 0.000 0.482 287 H N 1.787 121.046 119.070 0.316 0.000 2.815 287 H HA 0.035 4.591 4.556 0.001 0.000 0.350 287 H C -1.445 174.049 175.328 0.277 0.000 1.080 287 H CA -0.853 55.405 56.048 0.350 0.000 1.433 287 H CB 1.623 31.662 29.762 0.461 0.000 1.432 287 H HN -0.076 nan 8.280 nan 0.000 0.592 288 P HA -0.169 nan 4.420 nan 0.000 0.217 288 P C 1.306 178.698 177.300 0.154 0.000 1.148 288 P CA 1.218 64.294 63.100 -0.039 0.000 0.828 288 P CB -0.181 31.415 31.700 -0.174 0.000 0.783 289 W N -0.509 120.936 121.300 0.242 0.000 2.425 289 W HA -0.050 4.610 4.660 0.000 0.000 0.277 289 W C 1.706 178.367 176.519 0.237 0.000 1.231 289 W CA 1.309 58.817 57.345 0.272 0.000 1.248 289 W CB -0.492 29.183 29.460 0.360 0.000 1.117 289 W HN -0.176 nan 8.180 nan 0.000 0.568 290 M N 0.831 120.613 119.600 0.303 0.000 2.561 290 M HA 0.028 4.508 4.480 0.001 0.000 0.238 290 M C 0.332 176.621 176.300 -0.019 0.000 1.131 290 M CA 0.676 56.077 55.300 0.168 0.000 1.046 290 M CB -0.738 32.182 32.600 0.535 0.000 1.532 290 M HN -0.181 nan 8.290 nan 0.000 0.497 291 Q N 1.057 120.822 119.800 -0.058 0.000 2.354 291 Q HA 0.080 4.420 4.340 0.001 0.000 0.244 291 Q C 0.116 175.983 176.000 -0.222 0.000 0.969 291 Q CA 0.342 56.073 55.803 -0.119 0.000 0.885 291 Q CB 0.360 29.064 28.738 -0.057 0.000 1.241 291 Q HN 0.279 nan 8.270 nan 0.000 0.461 292 D N -0.603 119.656 120.400 -0.235 0.000 2.699 292 D HA -0.162 4.479 4.640 0.001 0.000 0.239 292 D C -0.253 175.874 176.300 -0.289 0.000 1.136 292 D CA 0.373 54.236 54.000 -0.230 0.000 0.668 292 D CB -1.335 39.368 40.800 -0.162 0.000 1.060 292 D HN 0.302 nan 8.370 nan 0.000 0.429 293 V N 0.422 120.080 119.914 -0.426 0.000 2.763 293 V HA 0.068 4.189 4.120 0.001 0.000 0.306 293 V C 0.943 176.849 176.094 -0.313 0.000 1.059 293 V CA -0.160 61.869 62.300 -0.452 0.000 1.138 293 V CB 0.857 32.191 31.823 -0.815 0.000 0.940 293 V HN 0.179 nan 8.190 nan 0.000 0.489 294 L N 6.308 127.402 121.223 -0.215 0.000 2.436 294 L HA 0.335 4.675 4.340 0.001 0.000 0.265 294 L C 0.132 176.937 176.870 -0.109 0.000 1.168 294 L CA -0.317 54.447 54.840 -0.127 0.000 0.815 294 L CB 0.766 42.785 42.059 -0.066 0.000 1.109 294 L HN 0.518 nan 8.230 nan 0.000 0.462 295 L N 2.900 124.083 121.223 -0.066 0.000 2.436 295 L HA 0.149 4.489 4.340 0.001 0.000 0.265 295 L C -1.412 175.466 176.870 0.013 0.000 1.168 295 L CA -1.517 53.306 54.840 -0.028 0.000 0.815 295 L CB 0.157 42.205 42.059 -0.018 0.000 1.109 295 L HN 0.401 nan 8.230 nan 0.000 0.462 296 P HA -0.231 nan 4.420 nan 0.000 0.215 296 P C 1.285 178.615 177.300 0.050 0.000 1.157 296 P CA 1.005 64.140 63.100 0.058 0.000 0.874 296 P CB 0.210 31.937 31.700 0.045 0.000 0.790 297 Q N 0.230 120.048 119.800 0.031 0.000 2.084 297 Q HA -0.184 4.157 4.340 0.001 0.000 0.202 297 Q C 1.993 178.013 176.000 0.033 0.000 0.978 297 Q CA 1.761 57.580 55.803 0.026 0.000 0.844 297 Q CB -0.802 27.945 28.738 0.014 0.000 0.898 297 Q HN 0.309 nan 8.270 nan 0.000 0.426 298 E N -1.123 119.093 120.200 0.028 0.000 2.077 298 E HA -0.152 4.198 4.350 0.001 0.000 0.193 298 E C 1.884 178.525 176.600 0.068 0.000 0.989 298 E CA 1.560 57.978 56.400 0.031 0.000 0.800 298 E CB -0.076 29.630 29.700 0.010 0.000 0.746 298 E HN 0.374 nan 8.360 nan 0.000 0.452 299 T N 0.904 115.506 114.554 0.079 0.000 2.720 299 T HA -0.173 4.177 4.350 0.001 0.000 0.268 299 T C 1.981 176.782 174.700 0.168 0.000 1.037 299 T CA 1.288 63.464 62.100 0.127 0.000 1.144 299 T CB -0.183 68.744 68.868 0.098 0.000 0.864 299 T HN 0.258 nan 8.240 nan 0.000 0.444 300 A N 1.374 124.267 122.820 0.121 0.000 1.897 300 A HA -0.049 4.271 4.320 0.001 0.000 0.215 300 A C 2.195 179.837 177.584 0.097 0.000 1.181 300 A CA 1.372 53.476 52.037 0.112 0.000 0.620 300 A CB -0.458 18.580 19.000 0.063 0.000 0.821 300 A HN 0.528 nan 8.150 nan 0.000 0.443 301 E N -0.273 119.968 120.200 0.070 0.000 2.077 301 E HA -0.138 4.213 4.350 0.001 0.000 0.193 301 E C 1.806 178.435 176.600 0.048 0.000 0.989 301 E CA 1.375 57.805 56.400 0.050 0.000 0.800 301 E CB -0.221 29.497 29.700 0.029 0.000 0.746 301 E HN 0.706 nan 8.360 nan 0.000 0.452 302 I N -0.140 120.455 120.570 0.041 0.000 2.400 302 I HA -0.166 4.004 4.170 0.001 0.000 0.248 302 I C 1.987 177.990 176.117 -0.190 0.000 1.109 302 I CA 0.930 62.182 61.300 -0.080 0.000 1.425 302 I CB -0.044 37.895 38.000 -0.101 0.000 1.094 302 I HN 0.185 nan 8.210 nan 0.000 0.425 303 H N -0.959 118.151 119.070 0.067 0.000 2.885 303 H HA 0.242 4.799 4.556 0.000 0.000 0.260 303 H C 1.145 176.590 175.328 0.194 0.000 0.985 303 H CA 0.280 56.387 56.048 0.099 0.000 1.210 303 H CB 1.315 31.107 29.762 0.050 0.000 1.466 303 H HN 0.152 nan 8.280 nan 0.000 0.493 304 L N 0.948 122.353 121.223 0.303 0.000 2.693 304 L HA 0.033 4.373 4.340 0.001 0.000 0.235 304 L C 0.442 177.459 176.870 0.246 0.000 1.127 304 L CA 0.304 55.326 54.840 0.304 0.000 0.914 304 L CB -0.845 41.343 42.059 0.214 0.000 1.193 304 L HN 0.411 nan 8.230 nan 0.000 0.502 305 H N -1.363 117.759 119.070 0.086 0.000 2.740 305 H HA -0.153 4.403 4.556 0.000 0.000 0.327 305 H C -0.166 175.191 175.328 0.048 0.000 1.077 305 H CA 0.506 56.583 56.048 0.049 0.000 1.088 305 H CB -1.794 27.989 29.762 0.035 0.000 1.619 305 H HN 0.177 nan 8.280 nan 0.000 0.386 306 S N 0.000 115.670 115.700 -0.050 0.000 2.498 306 S HA 0.000 4.470 4.470 0.001 0.000 0.327 306 S CA 0.000 58.154 58.200 -0.077 0.000 1.107 306 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 306 S HN 0.000 nan 8.310 nan 0.000 0.517