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 1yhs_1_A DATA FIRST_RESID 33 DATA SEQUENCE PLESQYQVGP LLGSGGFGSV YSGIRVSDNL PVAIKHVEKD RISDWGEXXX DATA SEQUENCE XTRVPMEVVL LKKVSSGFSG VIRLLDWFER PDSFVLILER PEPVQDLFDF DATA SEQUENCE ITERGALQEE LARSFFWQVL EAVRHCHNXG VLHRDIKDEN ILIDLNRGEL DATA SEQUENCE KLIDFGSGAL LKDTVYTDFD GTRVYSPPEW IRYHRYHGRS AAVWSLGILL DATA SEQUENCE YDMVCGDIPF EHDEEIIRGQ VFFRQRVSXE CQHLIRWCLA LRPSDRPTFE DATA SEQUENCE EIQNHPWMQD VLLPQETAEI HLH 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 0.000 177.212 177.300 -0.146 0.000 1.155 33 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 33 P CB 0.000 31.692 31.700 -0.012 0.000 0.726 34 L N 1.186 122.120 121.223 -0.482 0.000 2.275 34 L HA -0.057 4.287 4.340 0.006 0.000 0.215 34 L C 1.730 178.479 176.870 -0.202 0.000 1.119 34 L CA 1.764 56.186 54.840 -0.697 0.000 0.790 34 L CB -0.316 40.937 42.059 -1.343 0.000 0.919 34 L HN 0.271 nan 8.230 nan 0.000 0.443 35 E N -0.550 119.554 120.200 -0.161 0.000 2.274 35 E HA -0.147 4.207 4.350 0.006 0.000 0.194 35 E C 2.066 178.635 176.600 -0.051 0.000 0.996 35 E CA 1.091 57.443 56.400 -0.079 0.000 0.840 35 E CB -0.283 29.373 29.700 -0.073 0.000 0.772 35 E HN 0.648 nan 8.360 nan 0.000 0.491 36 S N 1.462 117.124 115.700 -0.063 0.000 2.404 36 S HA -0.100 4.374 4.470 0.006 0.000 0.223 36 S C 2.008 176.552 174.600 -0.094 0.000 1.040 36 S CA 0.614 58.778 58.200 -0.060 0.000 0.957 36 S CB 0.007 63.176 63.200 -0.051 0.000 0.826 36 S HN 0.356 nan 8.310 nan 0.000 0.491 37 Q N -0.979 118.733 119.800 -0.147 0.000 2.403 37 Q HA 0.176 4.519 4.340 0.006 0.000 0.203 37 Q C -0.804 174.830 176.000 -0.610 0.000 0.932 37 Q CA 0.208 55.807 55.803 -0.340 0.000 0.945 37 Q CB -0.097 28.409 28.738 -0.386 0.000 1.045 37 Q HN 0.610 nan 8.270 nan 0.000 0.511 38 Y N 0.855 121.138 120.300 -0.029 0.000 2.442 38 Y HA 0.292 4.846 4.550 0.006 0.000 0.344 38 Y C -0.752 175.135 175.900 -0.023 0.000 0.976 38 Y CA -1.194 56.898 58.100 -0.015 0.000 1.040 38 Y CB 2.144 40.594 38.460 -0.018 0.000 1.228 38 Y HN -0.045 nan 8.280 nan 0.000 0.451 39 Q N 3.191 123.073 119.800 0.136 0.000 2.398 39 Q HA 0.537 4.881 4.340 0.006 0.000 0.251 39 Q C -1.267 174.785 176.000 0.086 0.000 0.999 39 Q CA -0.613 55.235 55.803 0.075 0.000 0.874 39 Q CB 0.805 29.572 28.738 0.048 0.000 1.215 39 Q HN 0.622 nan 8.270 nan 0.000 0.470 40 V N 3.484 123.428 119.914 0.051 0.000 2.740 40 V HA 0.334 4.458 4.120 0.006 0.000 0.303 40 V C 0.978 177.103 176.094 0.052 0.000 1.054 40 V CA 0.551 62.869 62.300 0.030 0.000 1.106 40 V CB 0.828 32.602 31.823 -0.081 0.000 0.957 40 V HN 0.906 nan 8.190 nan 0.000 0.486 41 G N 4.027 112.890 108.800 0.105 0.000 3.122 41 G HA2 0.682 4.646 3.960 0.006 0.000 0.180 41 G HA3 0.682 4.646 3.960 0.006 0.000 0.180 41 G C -2.685 172.329 174.900 0.190 0.000 1.279 41 G CA -0.936 44.236 45.100 0.120 0.000 0.987 41 G HN 0.631 nan 8.290 nan 0.000 0.589 42 P HA 0.254 nan 4.420 nan 0.000 0.274 42 P C -0.672 176.740 177.300 0.187 0.000 1.246 42 P CA -0.483 62.721 63.100 0.173 0.000 0.795 42 P CB 1.227 32.984 31.700 0.096 0.000 1.006 43 L N 1.790 123.056 121.223 0.071 0.000 2.418 43 L HA 0.062 4.406 4.340 0.006 0.000 0.274 43 L C 1.181 177.981 176.870 -0.116 0.000 1.135 43 L CA 0.337 55.036 54.840 -0.236 0.000 0.870 43 L CB -0.429 41.447 42.059 -0.306 0.000 1.154 43 L HN 0.296 nan 8.230 nan 0.000 0.462 44 L N 4.945 126.099 121.223 -0.115 0.000 2.341 44 L HA 0.349 4.693 4.340 0.006 0.000 0.214 44 L C 1.055 177.903 176.870 -0.037 0.000 1.115 44 L CA 0.582 55.395 54.840 -0.043 0.000 0.820 44 L CB -0.545 41.498 42.059 -0.026 0.000 0.944 44 L HN 0.897 nan 8.230 nan 0.000 0.452 45 G N -1.072 107.698 108.800 -0.050 0.000 2.321 45 G HA2 0.344 4.308 3.960 0.006 0.000 0.298 45 G HA3 0.344 4.308 3.960 0.006 0.000 0.298 45 G C -1.515 173.465 174.900 0.133 0.000 1.385 45 G CA 0.006 45.132 45.100 0.043 0.000 0.856 45 G HN 0.039 nan 8.290 nan 0.000 0.584 46 S N -1.273 114.522 115.700 0.159 0.000 2.596 46 S HA 1.035 5.509 4.470 0.006 0.000 0.270 46 S C 0.143 174.541 174.600 -0.337 0.000 1.155 46 S CA 0.510 58.712 58.200 0.003 0.000 0.827 46 S CB 1.798 64.942 63.200 -0.092 0.000 1.130 46 S HN 2.787 nan 8.310 nan 0.000 0.467 47 G N 0.414 108.676 108.800 -0.897 0.000 2.512 47 G HA2 0.452 4.416 3.960 0.006 0.000 0.181 47 G HA3 0.452 4.416 3.960 0.006 0.000 0.181 47 G C 0.694 175.038 174.900 -0.926 0.000 1.173 47 G CA 0.240 44.814 45.100 -0.876 0.000 0.988 47 G HN 1.567 nan 8.290 nan 0.000 0.485 48 G N 0.161 108.527 108.800 -0.723 0.000 2.469 48 G HA2 0.020 3.983 3.960 0.006 0.000 0.220 48 G HA3 0.020 3.983 3.960 0.006 0.000 0.220 48 G C 1.636 176.305 174.900 -0.385 0.000 1.136 48 G CA 2.059 46.913 45.100 -0.410 0.000 0.759 48 G HN 0.938 nan 8.290 nan 0.000 0.562 49 F N 0.097 119.999 119.950 -0.079 0.000 2.661 49 F HA 0.438 4.969 4.527 0.007 0.000 0.298 49 F C 1.357 177.132 175.800 -0.041 0.000 1.137 49 F CA -0.210 57.746 58.000 -0.074 0.000 1.454 49 F CB -0.361 38.597 39.000 -0.071 0.000 1.103 49 F HN 0.446 nan 8.300 nan 0.000 0.577 50 G N 0.090 108.706 108.800 -0.307 0.000 2.358 50 G HA2 0.050 4.014 3.960 0.006 0.000 0.198 50 G HA3 0.050 4.014 3.960 0.006 0.000 0.198 50 G C -0.993 173.911 174.900 0.005 0.000 1.220 50 G CA -0.427 44.639 45.100 -0.056 0.000 1.187 50 G HN 0.340 nan 8.290 nan 0.000 0.544 51 S N -0.622 115.175 115.700 0.162 0.000 2.519 51 S HA 0.686 5.160 4.470 0.006 0.000 0.309 51 S C -0.347 174.365 174.600 0.186 0.000 1.100 51 S CA -0.434 57.837 58.200 0.119 0.000 1.059 51 S CB 1.903 65.137 63.200 0.057 0.000 1.008 51 S HN 1.164 nan 8.310 nan 0.000 0.478 52 V N 4.133 124.079 119.914 0.053 0.000 2.448 52 V HA 0.513 4.637 4.120 0.006 0.000 0.295 52 V C -1.382 174.644 176.094 -0.114 0.000 1.025 52 V CA -0.629 61.709 62.300 0.063 0.000 0.859 52 V CB 0.850 32.695 31.823 0.038 0.000 0.988 52 V HN 0.831 nan 8.190 nan 0.000 0.431 53 Y N 1.529 121.901 120.300 0.120 0.000 2.509 53 Y HA 0.564 5.118 4.550 0.006 0.000 0.341 53 Y C 0.747 176.684 175.900 0.062 0.000 1.038 53 Y CA -0.532 57.623 58.100 0.091 0.000 1.089 53 Y CB 2.039 40.564 38.460 0.107 0.000 1.241 53 Y HN 0.596 nan 8.280 nan 0.000 0.468 54 S N 0.600 116.429 115.700 0.214 0.000 2.593 54 S HA 0.765 5.238 4.470 0.006 0.000 0.269 54 S C 0.055 174.745 174.600 0.151 0.000 1.334 54 S CA 0.288 58.571 58.200 0.139 0.000 1.015 54 S CB 0.303 63.568 63.200 0.107 0.000 0.912 54 S HN 1.011 nan 8.310 nan 0.000 0.541 55 G N 1.228 110.098 108.800 0.118 0.000 2.608 55 G HA2 0.603 4.566 3.960 0.006 0.000 0.291 55 G HA3 0.603 4.566 3.960 0.006 0.000 0.291 55 G C -1.471 173.510 174.900 0.134 0.000 1.425 55 G CA -0.600 44.575 45.100 0.126 0.000 0.787 55 G HN 1.109 nan 8.290 nan 0.000 0.484 56 I N -2.192 118.477 120.570 0.166 0.000 2.610 56 I HA 0.600 4.773 4.170 0.006 0.000 0.289 56 I C -0.408 175.823 176.117 0.189 0.000 1.163 56 I CA -1.099 60.291 61.300 0.150 0.000 1.044 56 I CB 2.451 40.505 38.000 0.090 0.000 1.251 56 I HN 0.495 nan 8.210 nan 0.000 0.424 57 R N 4.402 125.011 120.500 0.182 0.000 2.343 57 R HA 0.269 4.612 4.340 0.006 0.000 0.326 57 R C 0.530 176.790 176.300 -0.067 0.000 1.055 57 R CA -0.132 55.980 56.100 0.019 0.000 0.961 57 R CB 1.132 31.460 30.300 0.046 0.000 0.978 57 R HN 0.809 nan 8.270 nan 0.000 0.443 58 V N 3.307 123.143 119.914 -0.130 0.000 2.370 58 V HA -0.317 3.807 4.120 0.006 0.000 0.252 58 V C 2.378 178.424 176.094 -0.079 0.000 1.068 58 V CA 2.228 64.476 62.300 -0.086 0.000 1.061 58 V CB -0.662 31.100 31.823 -0.101 0.000 0.656 58 V HN 0.870 nan 8.190 nan 0.000 0.455 59 S N 1.050 116.680 115.700 -0.117 0.000 2.365 59 S HA -0.248 4.226 4.470 0.006 0.000 0.221 59 S C 1.514 176.091 174.600 -0.038 0.000 1.037 59 S CA 2.163 60.316 58.200 -0.078 0.000 1.060 59 S CB -0.354 62.791 63.200 -0.091 0.000 0.974 59 S HN 0.904 nan 8.310 nan 0.000 0.427 60 D N -1.305 119.081 120.400 -0.023 0.000 2.563 60 D HA 0.182 4.826 4.640 0.006 0.000 0.237 60 D C -0.120 176.187 176.300 0.012 0.000 1.282 60 D CA -0.132 53.868 54.000 -0.001 0.000 0.816 60 D CB -0.736 40.069 40.800 0.008 0.000 1.066 60 D HN 0.397 nan 8.370 nan 0.000 0.501 61 N N 0.321 119.029 118.700 0.013 0.000 2.753 61 N HA -0.194 4.550 4.740 0.006 0.000 0.251 61 N C -0.104 175.434 175.510 0.047 0.000 1.097 61 N CA 0.279 53.346 53.050 0.028 0.000 0.786 61 N CB -1.494 37.007 38.487 0.023 0.000 1.137 61 N HN 0.369 nan 8.380 nan 0.000 0.566 62 L N 2.887 124.144 121.223 0.057 0.000 2.513 62 L HA 0.223 4.567 4.340 0.006 0.000 0.272 62 L C -1.703 175.224 176.870 0.096 0.000 1.187 62 L CA -0.735 54.150 54.840 0.074 0.000 0.895 62 L CB 0.251 42.362 42.059 0.087 0.000 1.147 62 L HN -0.032 nan 8.230 nan 0.000 0.483 63 P HA 0.202 nan 4.420 nan 0.000 0.276 63 P C -1.031 176.325 177.300 0.092 0.000 1.230 63 P CA -0.099 63.051 63.100 0.084 0.000 0.776 63 P CB 1.239 32.976 31.700 0.062 0.000 0.888 64 V N -0.211 119.764 119.914 0.102 0.000 3.156 64 V HA 0.981 5.105 4.120 0.006 0.000 0.310 64 V C -1.056 175.073 176.094 0.057 0.000 1.234 64 V CA -1.554 60.794 62.300 0.080 0.000 1.065 64 V CB 1.557 33.432 31.823 0.087 0.000 1.088 64 V HN 0.631 nan 8.190 nan 0.000 0.451 65 A N 1.247 124.085 122.820 0.030 0.000 2.356 65 A HA 0.891 5.215 4.320 0.006 0.000 0.310 65 A C -0.866 176.727 177.584 0.015 0.000 1.075 65 A CA -0.602 51.458 52.037 0.038 0.000 0.746 65 A CB 1.016 20.031 19.000 0.025 0.000 1.221 65 A HN 0.894 nan 8.150 nan 0.000 0.443 66 I N 2.134 122.741 120.570 0.062 0.000 2.330 66 I HA 0.338 4.512 4.170 0.006 0.000 0.289 66 I C 0.123 176.305 176.117 0.109 0.000 1.001 66 I CA -0.360 60.952 61.300 0.021 0.000 1.193 66 I CB 1.608 39.618 38.000 0.016 0.000 1.345 66 I HN 0.633 nan 8.210 nan 0.000 0.461 67 K N 6.041 126.448 120.400 0.012 0.000 2.213 67 K HA 0.409 4.733 4.320 0.006 0.000 0.270 67 K C -0.870 175.724 176.600 -0.011 0.000 1.002 67 K CA -0.560 55.776 56.287 0.081 0.000 0.868 67 K CB 0.819 33.364 32.500 0.075 0.000 1.093 67 K HN 0.563 nan 8.250 nan 0.000 0.454 68 H N 2.571 121.756 119.070 0.193 0.000 2.459 68 H HA 0.354 4.913 4.556 0.006 0.000 0.332 68 H C -0.891 174.523 175.328 0.145 0.000 1.094 68 H CA -0.792 55.362 56.048 0.177 0.000 1.224 68 H CB 1.770 31.646 29.762 0.191 0.000 1.449 68 H HN 0.203 nan 8.280 nan 0.000 0.484 69 V N 3.277 123.333 119.914 0.236 0.000 2.577 69 V HA 0.123 4.246 4.120 0.006 0.000 0.303 69 V C 0.165 176.365 176.094 0.177 0.000 1.042 69 V CA -0.947 61.448 62.300 0.159 0.000 0.872 69 V CB 2.196 34.076 31.823 0.095 0.000 0.998 69 V HN 0.734 nan 8.190 nan 0.000 0.423 70 E N 2.792 123.066 120.200 0.122 0.000 2.338 70 E HA 0.209 4.563 4.350 0.006 0.000 0.272 70 E C 0.515 177.201 176.600 0.144 0.000 1.029 70 E CA -0.312 56.161 56.400 0.123 0.000 0.872 70 E CB 1.305 31.053 29.700 0.080 0.000 1.015 70 E HN 0.533 nan 8.360 nan 0.000 0.417 71 K N 2.090 122.616 120.400 0.211 0.000 2.103 71 K HA -0.160 4.164 4.320 0.006 0.000 0.207 71 K C 0.871 177.646 176.600 0.293 0.000 1.048 71 K CA 1.055 57.541 56.287 0.332 0.000 0.930 71 K CB 0.103 32.860 32.500 0.429 0.000 0.716 71 K HN 0.440 nan 8.250 nan 0.000 0.444 72 D N 0.558 121.074 120.400 0.194 0.000 2.350 72 D HA -0.096 4.548 4.640 0.006 0.000 0.216 72 D C 1.143 177.510 176.300 0.112 0.000 0.968 72 D CA 0.897 54.993 54.000 0.160 0.000 0.894 72 D CB 0.092 40.955 40.800 0.104 0.000 0.909 72 D HN 0.212 nan 8.370 nan 0.000 0.520 73 R N 0.475 121.015 120.500 0.067 0.000 2.427 73 R HA 0.250 4.594 4.340 0.006 0.000 0.262 73 R C 0.505 176.770 176.300 -0.058 0.000 0.943 73 R CA -0.014 56.089 56.100 0.005 0.000 1.081 73 R CB 0.393 30.683 30.300 -0.016 0.000 1.166 73 R HN 0.215 nan 8.270 nan 0.000 0.534 74 I N -1.807 118.705 120.570 -0.097 0.000 2.410 74 I HA 0.329 4.503 4.170 0.006 0.000 0.286 74 I C 0.903 176.860 176.117 -0.268 0.000 1.009 74 I CA -0.654 60.464 61.300 -0.305 0.000 1.111 74 I CB 2.186 39.803 38.000 -0.637 0.000 1.262 74 I HN -0.124 nan 8.210 nan 0.000 0.443 75 S N 2.430 118.028 115.700 -0.171 0.000 2.421 75 S HA 0.061 4.534 4.470 0.006 0.000 0.224 75 S C 0.363 174.946 174.600 -0.029 0.000 1.035 75 S CA 0.279 58.479 58.200 -0.000 0.000 0.953 75 S CB -0.324 62.882 63.200 0.010 0.000 0.810 75 S HN 0.727 nan 8.310 nan 0.000 0.497 76 D N 1.715 121.983 120.400 -0.219 0.000 2.347 76 D HA 0.432 5.076 4.640 0.006 0.000 0.235 76 D C -1.438 174.675 176.300 -0.312 0.000 1.149 76 D CA -0.074 53.833 54.000 -0.155 0.000 0.850 76 D CB 0.294 41.012 40.800 -0.136 0.000 1.061 76 D HN 0.430 nan 8.370 nan 0.000 0.487 77 W N 1.592 122.847 121.300 -0.075 0.000 2.573 77 W HA 0.626 5.288 4.660 0.005 0.000 0.326 77 W C 0.785 177.243 176.519 -0.103 0.000 1.049 77 W CA -0.878 56.405 57.345 -0.104 0.000 1.220 77 W CB 1.579 31.000 29.460 -0.064 0.000 1.373 77 W HN 0.301 nan 8.180 nan 0.000 0.507 78 G N 0.108 108.942 108.800 0.057 0.000 2.753 78 G HA2 0.713 4.677 3.960 0.006 0.000 0.285 78 G HA3 0.713 4.677 3.960 0.006 0.000 0.285 78 G C -1.037 173.870 174.900 0.012 0.000 1.344 78 G CA -0.228 44.870 45.100 -0.004 0.000 1.050 78 G HN 0.578 nan 8.290 nan 0.000 0.532 85 R N 1.032 121.613 120.500 0.134 0.000 2.401 85 R HA 0.613 4.957 4.340 0.006 0.000 0.299 85 R C 0.181 176.641 176.300 0.267 0.000 1.064 85 R CA -0.230 55.967 56.100 0.161 0.000 1.000 85 R CB 0.461 30.802 30.300 0.067 0.000 0.973 85 R HN 0.704 nan 8.270 nan 0.000 0.438 86 V N 1.048 121.022 119.914 0.100 0.000 3.159 86 V HA 0.640 4.763 4.120 0.006 0.000 0.308 86 V C -2.644 173.189 176.094 -0.434 0.000 1.190 86 V CA -2.807 59.291 62.300 -0.336 0.000 1.037 86 V CB 2.156 33.601 31.823 -0.630 0.000 1.060 86 V HN 0.620 nan 8.190 nan 0.000 0.437 87 P HA 0.099 nan 4.420 nan 0.000 0.268 87 P C 0.630 177.639 177.300 -0.485 0.000 1.204 87 P CA -0.012 62.639 63.100 -0.748 0.000 0.768 87 P CB 0.818 32.049 31.700 -0.782 0.000 0.842 88 M N 3.417 122.801 119.600 -0.360 0.000 2.146 88 M HA -0.245 4.239 4.480 0.006 0.000 0.256 88 M C 1.970 178.127 176.300 -0.240 0.000 1.075 88 M CA 1.908 57.066 55.300 -0.237 0.000 1.082 88 M CB -1.227 31.270 32.600 -0.173 0.000 1.355 88 M HN 0.518 nan 8.290 nan 0.000 0.402 89 E N -1.018 119.025 120.200 -0.261 0.000 2.097 89 E HA -0.208 4.145 4.350 0.006 0.000 0.196 89 E C 1.721 178.161 176.600 -0.266 0.000 1.000 89 E CA 1.954 58.228 56.400 -0.209 0.000 0.804 89 E CB -0.110 29.476 29.700 -0.192 0.000 0.740 89 E HN 0.462 nan 8.360 nan 0.000 0.454 90 V N 0.184 119.871 119.914 -0.378 0.000 2.358 90 V HA -0.230 3.894 4.120 0.006 0.000 0.246 90 V C 2.388 178.265 176.094 -0.362 0.000 1.047 90 V CA 1.379 63.404 62.300 -0.459 0.000 1.035 90 V CB -0.244 31.105 31.823 -0.791 0.000 0.658 90 V HN 0.205 nan 8.190 nan 0.000 0.452 91 V N -0.373 119.355 119.914 -0.310 0.000 2.255 91 V HA -0.252 3.871 4.120 0.006 0.000 0.247 91 V C 2.420 178.401 176.094 -0.188 0.000 1.051 91 V CA 1.752 63.923 62.300 -0.216 0.000 1.018 91 V CB -0.633 31.091 31.823 -0.164 0.000 0.641 91 V HN 0.362 nan 8.190 nan 0.000 0.445 92 L N -0.702 120.408 121.223 -0.188 0.000 1.990 92 L HA -0.197 4.147 4.340 0.006 0.000 0.213 92 L C 2.301 178.986 176.870 -0.308 0.000 1.072 92 L CA 1.848 56.575 54.840 -0.188 0.000 0.755 92 L CB -1.187 40.803 42.059 -0.115 0.000 0.889 92 L HN 0.244 nan 8.230 nan 0.000 0.432 93 L N -1.096 119.907 121.223 -0.367 0.000 2.083 93 L HA -0.252 4.091 4.340 0.006 0.000 0.209 93 L C 2.520 179.242 176.870 -0.247 0.000 1.083 93 L CA 1.221 55.820 54.840 -0.402 0.000 0.752 93 L CB -0.436 41.432 42.059 -0.319 0.000 0.899 93 L HN 0.273 nan 8.230 nan 0.000 0.433 94 K N 0.046 120.332 120.400 -0.189 0.000 2.097 94 K HA -0.169 4.155 4.320 0.006 0.000 0.206 94 K C 2.093 178.630 176.600 -0.105 0.000 1.049 94 K CA 1.199 57.416 56.287 -0.117 0.000 0.933 94 K CB -0.002 32.441 32.500 -0.095 0.000 0.717 94 K HN 0.253 nan 8.250 nan 0.000 0.442 95 K N 0.428 120.750 120.400 -0.130 0.000 2.148 95 K HA -0.091 4.233 4.320 0.006 0.000 0.204 95 K C 1.880 178.409 176.600 -0.118 0.000 1.050 95 K CA 1.428 57.647 56.287 -0.113 0.000 0.942 95 K CB 0.154 32.585 32.500 -0.114 0.000 0.724 95 K HN 0.131 nan 8.250 nan 0.000 0.446 96 V N -3.404 116.424 119.914 -0.142 0.000 3.660 96 V HA 0.145 4.268 4.120 0.006 0.000 0.276 96 V C 1.387 177.522 176.094 0.068 0.000 1.317 96 V CA 0.396 62.656 62.300 -0.067 0.000 1.097 96 V CB 0.867 32.617 31.823 -0.122 0.000 0.863 96 V HN -0.024 nan 8.190 nan 0.000 0.438 97 S N 0.750 116.432 115.700 -0.031 0.000 2.522 97 S HA 0.089 4.563 4.470 0.006 0.000 0.227 97 S C 1.211 175.812 174.600 0.002 0.000 0.986 97 S CA 0.935 59.126 58.200 -0.015 0.000 0.929 97 S CB -0.184 62.987 63.200 -0.048 0.000 0.769 97 S HN 0.695 nan 8.310 nan 0.000 0.529 98 S N 1.137 116.841 115.700 0.008 0.000 2.549 98 S HA 0.488 4.961 4.470 0.006 0.000 0.283 98 S C 0.766 175.351 174.600 -0.025 0.000 1.320 98 S CA 0.379 58.569 58.200 -0.017 0.000 1.058 98 S CB -0.228 62.962 63.200 -0.017 0.000 0.882 98 S HN 0.748 nan 8.310 nan 0.000 0.498 99 G N 3.662 112.388 108.800 -0.122 0.000 2.855 99 G HA2 -0.223 3.741 3.960 0.006 0.000 0.352 99 G HA3 -0.223 3.741 3.960 0.006 0.000 0.352 99 G C -0.416 174.378 174.900 -0.176 0.000 1.415 99 G CA -0.349 44.617 45.100 -0.225 0.000 0.871 99 G HN 0.773 nan 8.290 nan 0.000 0.543 100 F N 1.403 121.315 119.950 -0.063 0.000 2.389 100 F HA 0.584 5.114 4.527 0.006 0.000 0.337 100 F C 1.268 176.952 175.800 -0.193 0.000 1.112 100 F CA 0.697 58.641 58.000 -0.093 0.000 1.192 100 F CB 1.759 40.722 39.000 -0.061 0.000 1.185 100 F HN 1.119 nan 8.300 nan 0.000 0.552 101 S N 0.291 115.996 115.700 0.009 0.000 2.663 101 S HA 0.394 4.868 4.470 0.006 0.000 0.264 101 S C -0.219 174.317 174.600 -0.106 0.000 1.112 101 S CA -0.509 57.564 58.200 -0.212 0.000 0.823 101 S CB 0.878 63.671 63.200 -0.678 0.000 1.111 101 S HN 0.847 nan 8.310 nan 0.000 0.476 102 G N -0.148 108.588 108.800 -0.107 0.000 3.379 102 G HA2 0.452 4.416 3.960 0.006 0.000 0.253 102 G HA3 0.452 4.416 3.960 0.006 0.000 0.253 102 G C 0.040 174.940 174.900 -0.001 0.000 1.262 102 G CA 0.451 45.522 45.100 -0.049 0.000 0.959 102 G HN 1.331 nan 8.290 nan 0.000 0.524 103 V N 0.324 120.252 119.914 0.023 0.000 2.604 103 V HA 0.514 4.638 4.120 0.006 0.000 0.305 103 V C -0.349 175.786 176.094 0.068 0.000 1.043 103 V CA -1.440 60.925 62.300 0.108 0.000 0.888 103 V CB 1.638 33.589 31.823 0.214 0.000 0.995 103 V HN 0.028 nan 8.190 nan 0.000 0.429 104 I N 6.130 126.753 120.570 0.088 0.000 2.668 104 I HA 0.180 4.353 4.170 0.006 0.000 0.285 104 I C 1.032 177.160 176.117 0.019 0.000 1.168 104 I CA 0.755 62.085 61.300 0.050 0.000 1.424 104 I CB 0.165 38.197 38.000 0.054 0.000 1.377 104 I HN 0.719 nan 8.210 nan 0.000 0.560 105 R N 4.964 125.473 120.500 0.014 0.000 2.500 105 R HA 0.388 4.732 4.340 0.006 0.000 0.275 105 R C -0.463 175.835 176.300 -0.004 0.000 1.051 105 R CA -0.984 55.114 56.100 -0.004 0.000 1.088 105 R CB 0.829 31.142 30.300 0.021 0.000 1.063 105 R HN 0.319 nan 8.270 nan 0.000 0.511 106 L N 3.552 124.762 121.223 -0.022 0.000 2.278 106 L HA 0.145 4.489 4.340 0.006 0.000 0.287 106 L C 0.345 177.239 176.870 0.040 0.000 1.072 106 L CA 0.453 55.295 54.840 0.003 0.000 0.819 106 L CB 0.694 42.740 42.059 -0.020 0.000 1.176 106 L HN 0.695 nan 8.230 nan 0.000 0.435 107 L N 2.946 124.205 121.223 0.060 0.000 2.249 107 L HA 0.290 4.633 4.340 0.006 0.000 0.207 107 L C 0.078 176.998 176.870 0.084 0.000 1.090 107 L CA 0.371 55.257 54.840 0.077 0.000 0.802 107 L CB -0.046 42.075 42.059 0.103 0.000 0.947 107 L HN 0.697 nan 8.230 nan 0.000 0.453 108 D N -1.922 118.535 120.400 0.095 0.000 2.807 108 D HA 0.226 4.870 4.640 0.006 0.000 0.279 108 D C -2.082 174.270 176.300 0.087 0.000 1.247 108 D CA -0.507 53.506 54.000 0.022 0.000 0.749 108 D CB 1.058 41.834 40.800 -0.039 0.000 1.264 108 D HN -0.001 nan 8.370 nan 0.000 0.421 109 W N 1.104 122.239 121.300 -0.275 0.000 3.118 109 W HA 0.734 5.398 4.660 0.006 0.000 0.328 109 W C -2.007 174.279 176.519 -0.388 0.000 1.239 109 W CA -1.070 56.184 57.345 -0.153 0.000 1.176 109 W CB 0.161 29.603 29.460 -0.030 0.000 1.433 109 W HN 0.276 nan 8.180 nan 0.000 0.562 110 F N 1.261 121.338 119.950 0.211 0.000 2.576 110 F HA 0.396 4.926 4.527 0.006 0.000 0.313 110 F C -0.061 175.893 175.800 0.256 0.000 1.078 110 F CA -1.157 56.869 58.000 0.045 0.000 0.921 110 F CB 2.432 41.432 39.000 0.000 0.000 1.232 110 F HN 0.384 nan 8.300 nan 0.000 0.459 111 E N 2.616 122.986 120.200 0.284 0.000 2.166 111 E HA 0.593 4.947 4.350 0.006 0.000 0.275 111 E C -0.948 175.620 176.600 -0.052 0.000 0.941 111 E CA -0.599 55.805 56.400 0.006 0.000 0.784 111 E CB 1.258 30.960 29.700 0.003 0.000 1.115 111 E HN 0.642 nan 8.360 nan 0.000 0.399 112 R N 3.617 124.024 120.500 -0.155 0.000 2.873 112 R HA 0.304 4.647 4.340 0.006 0.000 0.264 112 R C -1.872 174.367 176.300 -0.102 0.000 1.026 112 R CA -2.032 54.028 56.100 -0.067 0.000 1.002 112 R CB 1.045 31.343 30.300 -0.005 0.000 1.174 112 R HN 0.402 nan 8.270 nan 0.000 0.488 113 P HA -0.206 nan 4.420 nan 0.000 0.214 113 P C -0.113 177.172 177.300 -0.025 0.000 1.169 113 P CA 1.565 64.646 63.100 -0.031 0.000 0.908 113 P CB 0.233 31.927 31.700 -0.010 0.000 0.791 114 D N -1.797 118.600 120.400 -0.004 0.000 2.440 114 D HA 0.143 4.786 4.640 0.006 0.000 0.216 114 D C 0.448 176.781 176.300 0.055 0.000 1.150 114 D CA 0.365 54.384 54.000 0.032 0.000 0.832 114 D CB 0.394 41.218 40.800 0.041 0.000 0.992 114 D HN 0.247 nan 8.370 nan 0.000 0.502 115 S N -0.977 114.727 115.700 0.006 0.000 2.636 115 S HA 0.604 5.078 4.470 0.006 0.000 0.268 115 S C -1.381 173.194 174.600 -0.041 0.000 1.159 115 S CA -0.911 57.335 58.200 0.076 0.000 0.815 115 S CB 1.319 64.609 63.200 0.150 0.000 1.130 115 S HN -0.094 nan 8.310 nan 0.000 0.471 116 F N 0.325 120.365 119.950 0.150 0.000 2.508 116 F HA 0.736 5.266 4.527 0.005 0.000 0.325 116 F C -0.435 175.442 175.800 0.128 0.000 1.090 116 F CA -0.705 57.399 58.000 0.175 0.000 0.945 116 F CB 2.413 41.488 39.000 0.124 0.000 1.156 116 F HN 0.515 nan 8.300 nan 0.000 0.463 117 V N 4.569 124.694 119.914 0.351 0.000 2.444 117 V HA 0.453 4.577 4.120 0.006 0.000 0.294 117 V C -0.849 175.399 176.094 0.256 0.000 1.022 117 V CA -0.673 61.700 62.300 0.121 0.000 0.850 117 V CB 1.608 33.415 31.823 -0.027 0.000 0.992 117 V HN 0.415 nan 8.190 nan 0.000 0.426 118 L N 5.792 127.086 121.223 0.117 0.000 2.322 118 L HA 0.555 4.899 4.340 0.006 0.000 0.281 118 L C -0.279 176.616 176.870 0.043 0.000 1.014 118 L CA -0.250 54.673 54.840 0.138 0.000 0.815 118 L CB 1.686 43.788 42.059 0.072 0.000 1.247 118 L HN 0.381 nan 8.230 nan 0.000 0.421 119 I N 4.772 125.373 120.570 0.052 0.000 2.304 119 I HA 0.320 4.493 4.170 0.006 0.000 0.291 119 I C -0.332 175.781 176.117 -0.006 0.000 1.018 119 I CA -0.460 60.799 61.300 -0.068 0.000 1.260 119 I CB 1.123 39.040 38.000 -0.138 0.000 1.390 119 I HN 0.283 nan 8.210 nan 0.000 0.475 120 L N 5.376 126.591 121.223 -0.013 0.000 2.330 120 L HA 0.409 4.753 4.340 0.006 0.000 0.271 120 L C 0.567 177.452 176.870 0.025 0.000 1.013 120 L CA -0.732 54.115 54.840 0.012 0.000 0.816 120 L CB 1.214 43.278 42.059 0.008 0.000 1.287 120 L HN 0.559 nan 8.230 nan 0.000 0.435 121 E N 2.395 122.616 120.200 0.034 0.000 2.415 121 E HA 0.130 4.484 4.350 0.006 0.000 0.262 121 E C -0.548 176.073 176.600 0.035 0.000 1.038 121 E CA -0.178 56.248 56.400 0.044 0.000 0.921 121 E CB 0.679 30.405 29.700 0.044 0.000 0.950 121 E HN 0.482 nan 8.360 nan 0.000 0.438 122 R N 5.247 125.771 120.500 0.040 0.000 2.539 122 R HA 0.336 4.680 4.340 0.006 0.000 0.295 122 R C -2.562 173.756 176.300 0.030 0.000 1.138 122 R CA -1.666 54.453 56.100 0.032 0.000 0.936 122 R CB 1.294 31.617 30.300 0.040 0.000 1.182 122 R HN 0.418 nan 8.270 nan 0.000 0.459 123 P HA 0.163 nan 4.420 nan 0.000 0.276 123 P C -1.415 175.896 177.300 0.019 0.000 1.261 123 P CA -0.190 62.918 63.100 0.014 0.000 0.800 123 P CB 1.012 32.712 31.700 -0.000 0.000 1.066 124 E N -0.427 119.785 120.200 0.020 0.000 2.354 124 E HA 0.473 4.827 4.350 0.006 0.000 0.283 124 E C -2.825 173.791 176.600 0.026 0.000 0.938 124 E CA -1.863 54.552 56.400 0.026 0.000 0.777 124 E CB 0.988 30.706 29.700 0.030 0.000 1.222 124 E HN 0.262 nan 8.360 nan 0.000 0.423 125 P HA 0.357 nan 4.420 nan 0.000 0.281 125 P C -0.755 176.569 177.300 0.039 0.000 1.249 125 P CA -0.495 62.629 63.100 0.039 0.000 0.810 125 P CB 1.348 33.075 31.700 0.046 0.000 1.008 126 V N 1.353 121.291 119.914 0.040 0.000 3.007 126 V HA 0.485 4.609 4.120 0.006 0.000 0.311 126 V C -0.463 175.662 176.094 0.051 0.000 1.120 126 V CA -0.568 61.751 62.300 0.032 0.000 0.980 126 V CB 2.117 33.947 31.823 0.011 0.000 1.033 126 V HN 0.704 nan 8.190 nan 0.000 0.429 127 Q N 1.603 121.435 119.800 0.053 0.000 2.315 127 Q HA 0.414 4.758 4.340 0.006 0.000 0.273 127 Q C -1.646 174.392 176.000 0.064 0.000 1.053 127 Q CA -0.725 55.134 55.803 0.092 0.000 0.817 127 Q CB 2.374 31.218 28.738 0.176 0.000 1.326 127 Q HN 0.987 nan 8.270 nan 0.000 0.423 128 D N 2.219 122.666 120.400 0.079 0.000 2.344 128 D HA -0.019 4.624 4.640 0.006 0.000 0.244 128 D C 0.883 177.253 176.300 0.117 0.000 1.134 128 D CA -0.351 53.684 54.000 0.060 0.000 0.930 128 D CB 0.820 41.657 40.800 0.061 0.000 1.175 128 D HN 0.666 nan 8.370 nan 0.000 0.437 129 L N 0.408 121.674 121.223 0.071 0.000 2.131 129 L HA -0.136 4.207 4.340 0.006 0.000 0.210 129 L C 2.008 179.020 176.870 0.238 0.000 1.092 129 L CA 1.012 55.923 54.840 0.118 0.000 0.759 129 L CB -0.304 41.786 42.059 0.051 0.000 0.903 129 L HN 0.462 nan 8.230 nan 0.000 0.435 130 F N 1.187 121.193 119.950 0.093 0.000 2.075 130 F HA -0.298 4.233 4.527 0.007 0.000 0.297 130 F C 2.138 178.009 175.800 0.119 0.000 1.113 130 F CA 2.115 60.176 58.000 0.101 0.000 1.218 130 F CB -0.209 38.830 39.000 0.064 0.000 0.984 130 F HN 0.157 nan 8.300 nan 0.000 0.472 131 D N -0.175 120.381 120.400 0.261 0.000 2.117 131 D HA -0.218 4.426 4.640 0.006 0.000 0.197 131 D C 2.068 178.422 176.300 0.090 0.000 0.987 131 D CA 1.393 55.479 54.000 0.143 0.000 0.829 131 D CB -0.791 40.126 40.800 0.195 0.000 0.961 131 D HN 0.372 nan 8.370 nan 0.000 0.460 132 F N 1.081 121.048 119.950 0.028 0.000 2.134 132 F HA -0.111 4.420 4.527 0.006 0.000 0.299 132 F C 2.127 177.929 175.800 0.003 0.000 1.097 132 F CA 1.158 59.184 58.000 0.044 0.000 1.264 132 F CB -0.106 38.958 39.000 0.106 0.000 1.001 132 F HN -0.121 nan 8.300 nan 0.000 0.479 133 I N -0.752 119.912 120.570 0.156 0.000 2.439 133 I HA -0.249 3.925 4.170 0.006 0.000 0.251 133 I C 2.136 178.159 176.117 -0.157 0.000 1.139 133 I CA 1.408 62.712 61.300 0.008 0.000 1.438 133 I CB -0.687 37.334 38.000 0.035 0.000 1.085 133 I HN 0.101 nan 8.210 nan 0.000 0.427 134 T N 0.240 114.643 114.554 -0.252 0.000 2.788 134 T HA -0.160 4.194 4.350 0.006 0.000 0.268 134 T C 1.713 176.315 174.700 -0.163 0.000 1.044 134 T CA 1.337 63.281 62.100 -0.259 0.000 1.139 134 T CB -0.164 68.507 68.868 -0.329 0.000 0.867 134 T HN 0.428 nan 8.240 nan 0.000 0.454 135 E N 0.471 120.574 120.200 -0.161 0.000 2.122 135 E HA 0.055 4.409 4.350 0.006 0.000 0.190 135 E C 2.402 178.886 176.600 -0.193 0.000 0.977 135 E CA 0.532 56.839 56.400 -0.154 0.000 0.820 135 E CB 0.077 29.689 29.700 -0.148 0.000 0.770 135 E HN 0.311 nan 8.360 nan 0.000 0.462 136 R N 0.212 120.544 120.500 -0.280 0.000 2.290 136 R HA 0.142 4.485 4.340 0.006 0.000 0.197 136 R C 0.932 177.135 176.300 -0.162 0.000 0.913 136 R CA 0.471 56.410 56.100 -0.268 0.000 1.040 136 R CB 0.773 30.796 30.300 -0.462 0.000 0.992 136 R HN 0.136 nan 8.270 nan 0.000 0.500 137 G N 1.171 109.890 108.800 -0.135 0.000 2.598 137 G HA2 -0.314 3.649 3.960 0.006 0.000 0.244 137 G HA3 -0.314 3.649 3.960 0.006 0.000 0.244 137 G C -0.234 174.622 174.900 -0.072 0.000 1.302 137 G CA -0.392 44.652 45.100 -0.093 0.000 0.903 137 G HN 0.451 nan 8.290 nan 0.000 0.575 138 A N -0.507 122.275 122.820 -0.064 0.000 2.561 138 A HA 0.485 4.809 4.320 0.006 0.000 0.234 138 A C 0.846 178.404 177.584 -0.043 0.000 1.055 138 A CA 0.780 52.781 52.037 -0.060 0.000 0.756 138 A CB -0.196 18.759 19.000 -0.077 0.000 0.986 138 A HN 1.304 nan 8.150 nan 0.000 0.505 139 L N 2.310 123.518 121.223 -0.026 0.000 2.325 139 L HA 0.265 4.609 4.340 0.006 0.000 0.279 139 L C 0.625 177.464 176.870 -0.051 0.000 1.054 139 L CA -0.559 54.266 54.840 -0.025 0.000 0.804 139 L CB 0.957 43.017 42.059 0.002 0.000 1.200 139 L HN 0.788 nan 8.230 nan 0.000 0.436 140 Q N 1.527 121.282 119.800 -0.074 0.000 2.386 140 Q HA -0.034 4.309 4.340 0.006 0.000 0.282 140 Q C 0.695 176.665 176.000 -0.051 0.000 1.050 140 Q CA 0.045 55.817 55.803 -0.053 0.000 0.918 140 Q CB 0.931 29.649 28.738 -0.033 0.000 1.266 140 Q HN 0.553 nan 8.270 nan 0.000 0.423 141 E N 1.682 121.903 120.200 0.035 0.000 2.160 141 E HA -0.273 4.081 4.350 0.006 0.000 0.195 141 E C 1.613 178.229 176.600 0.027 0.000 0.991 141 E CA 1.201 57.704 56.400 0.173 0.000 0.810 141 E CB 0.084 29.969 29.700 0.309 0.000 0.742 141 E HN 0.667 nan 8.360 nan 0.000 0.466 142 E N 0.840 120.993 120.200 -0.079 0.000 2.077 142 E HA -0.215 4.139 4.350 0.006 0.000 0.193 142 E C 2.126 178.571 176.600 -0.258 0.000 0.989 142 E CA 0.714 57.025 56.400 -0.149 0.000 0.800 142 E CB 0.045 29.728 29.700 -0.028 0.000 0.746 142 E HN 0.117 nan 8.360 nan 0.000 0.452 143 L N 0.689 121.640 121.223 -0.454 0.000 2.072 143 L HA 0.042 4.386 4.340 0.006 0.000 0.205 143 L C 2.278 178.850 176.870 -0.497 0.000 1.079 143 L CA 2.045 56.454 54.840 -0.718 0.000 0.752 143 L CB -0.751 40.705 42.059 -1.006 0.000 0.906 143 L HN 0.170 nan 8.230 nan 0.000 0.436 144 A N -0.266 122.436 122.820 -0.196 0.000 1.940 144 A HA -0.268 4.056 4.320 0.006 0.000 0.219 144 A C 2.522 180.277 177.584 0.285 0.000 1.176 144 A CA 1.886 53.976 52.037 0.088 0.000 0.631 144 A CB -0.662 18.458 19.000 0.199 0.000 0.814 144 A HN 0.524 nan 8.150 nan 0.000 0.446 145 R N -0.441 120.125 120.500 0.110 0.000 2.073 145 R HA -0.124 4.220 4.340 0.006 0.000 0.234 145 R C 2.510 178.886 176.300 0.125 0.000 1.134 145 R CA 1.899 57.953 56.100 -0.077 0.000 0.952 145 R CB -0.428 29.509 30.300 -0.606 0.000 0.850 145 R HN 0.485 nan 8.270 nan 0.000 0.433 146 S N -0.391 115.326 115.700 0.030 0.000 2.356 146 S HA -0.129 4.345 4.470 0.006 0.000 0.223 146 S C 1.838 176.666 174.600 0.381 0.000 1.032 146 S CA 1.251 59.527 58.200 0.126 0.000 1.005 146 S CB -0.378 62.838 63.200 0.027 0.000 0.867 146 S HN 0.470 nan 8.310 nan 0.000 0.449 147 F N -0.124 119.892 119.950 0.110 0.000 2.113 147 F HA -0.042 4.489 4.527 0.006 0.000 0.297 147 F C 2.195 178.119 175.800 0.207 0.000 1.103 147 F CA 1.039 59.103 58.000 0.108 0.000 1.248 147 F CB -0.394 38.642 39.000 0.059 0.000 0.999 147 F HN 0.281 nan 8.300 nan 0.000 0.475 148 F N 0.516 120.675 119.950 0.349 0.000 2.126 148 F HA -0.285 4.246 4.527 0.006 0.000 0.299 148 F C 2.340 178.293 175.800 0.256 0.000 1.096 148 F CA 1.411 59.574 58.000 0.272 0.000 1.255 148 F CB -0.813 38.392 39.000 0.342 0.000 0.997 148 F HN 0.129 nan 8.300 nan 0.000 0.479 149 W N 1.351 122.725 121.300 0.122 0.000 2.335 149 W HA -0.258 4.406 4.660 0.007 0.000 0.311 149 W C 2.096 178.586 176.519 -0.049 0.000 1.213 149 W CA 2.190 59.534 57.345 -0.003 0.000 1.274 149 W CB -0.661 28.822 29.460 0.039 0.000 1.148 149 W HN 0.188 nan 8.180 nan 0.000 0.498 150 Q N -0.173 119.753 119.800 0.210 0.000 2.124 150 Q HA -0.184 4.160 4.340 0.006 0.000 0.202 150 Q C 2.174 178.125 176.000 -0.082 0.000 0.977 150 Q CA 1.860 57.700 55.803 0.062 0.000 0.850 150 Q CB -0.480 28.312 28.738 0.091 0.000 0.901 150 Q HN 0.134 nan 8.270 nan 0.000 0.429 151 V N 1.114 120.968 119.914 -0.100 0.000 2.343 151 V HA -0.260 3.864 4.120 0.006 0.000 0.247 151 V C 2.195 178.151 176.094 -0.232 0.000 1.051 151 V CA 1.471 63.678 62.300 -0.155 0.000 1.036 151 V CB -0.459 31.288 31.823 -0.128 0.000 0.654 151 V HN 0.333 nan 8.190 nan 0.000 0.451 152 L N -0.416 120.583 121.223 -0.373 0.000 2.042 152 L HA -0.170 4.173 4.340 0.006 0.000 0.210 152 L C 2.768 179.472 176.870 -0.276 0.000 1.076 152 L CA 1.489 56.118 54.840 -0.353 0.000 0.749 152 L CB -0.586 41.160 42.059 -0.522 0.000 0.893 152 L HN 0.328 nan 8.230 nan 0.000 0.432 153 E N -0.059 119.931 120.200 -0.349 0.000 2.110 153 E HA -0.214 4.140 4.350 0.006 0.000 0.193 153 E C 2.251 178.772 176.600 -0.131 0.000 0.988 153 E CA 1.351 57.593 56.400 -0.263 0.000 0.804 153 E CB -0.183 29.376 29.700 -0.236 0.000 0.745 153 E HN 0.509 nan 8.360 nan 0.000 0.458 154 A N 0.961 123.719 122.820 -0.104 0.000 1.898 154 A HA -0.115 4.208 4.320 0.006 0.000 0.216 154 A C 2.599 180.184 177.584 0.002 0.000 1.181 154 A CA 1.313 53.338 52.037 -0.019 0.000 0.620 154 A CB -0.578 18.407 19.000 -0.025 0.000 0.819 154 A HN 0.131 nan 8.150 nan 0.000 0.442 155 V N -0.033 119.823 119.914 -0.098 0.000 2.427 155 V HA -0.231 3.892 4.120 0.006 0.000 0.248 155 V C 2.587 178.416 176.094 -0.443 0.000 1.051 155 V CA 2.085 64.271 62.300 -0.191 0.000 1.048 155 V CB -0.831 30.913 31.823 -0.131 0.000 0.666 155 V HN 0.505 nan 8.190 nan 0.000 0.456 156 R N -0.622 119.620 120.500 -0.429 0.000 2.096 156 R HA -0.192 4.152 4.340 0.006 0.000 0.235 156 R C 2.343 178.511 176.300 -0.221 0.000 1.127 156 R CA 1.787 57.586 56.100 -0.502 0.000 0.968 156 R CB -0.500 29.590 30.300 -0.350 0.000 0.861 156 R HN 0.672 nan 8.270 nan 0.000 0.440 157 H N 0.120 119.092 119.070 -0.164 0.000 2.321 157 H HA -0.117 4.443 4.556 0.006 0.000 0.300 157 H C 1.924 177.240 175.328 -0.021 0.000 1.087 157 H CA 1.961 57.965 56.048 -0.073 0.000 1.319 157 H CB -0.303 29.434 29.762 -0.041 0.000 1.379 157 H HN 0.145 nan 8.280 nan 0.000 0.501 158 C N 0.397 119.662 119.300 -0.060 0.000 2.436 158 C HA -0.131 4.333 4.460 0.006 0.000 0.277 158 C C 2.580 177.598 174.990 0.046 0.000 1.241 158 C CA 1.233 60.258 59.018 0.013 0.000 1.721 158 C CB -1.128 26.780 27.740 0.281 0.000 2.043 158 C HN 0.700 nan 8.230 nan 0.000 0.472 159 H N 0.706 119.683 119.070 -0.154 0.000 2.387 159 H HA -0.027 4.533 4.556 0.006 0.000 0.299 159 H C 1.289 176.520 175.328 -0.163 0.000 1.090 159 H CA 0.872 56.824 56.048 -0.160 0.000 1.332 159 H CB -0.768 28.826 29.762 -0.280 0.000 1.386 159 H HN 0.621 nan 8.280 nan 0.000 0.516 163 V N 1.202 121.101 119.914 -0.025 0.000 2.495 163 V HA 0.704 4.828 4.120 0.006 0.000 0.298 163 V C -0.684 175.449 176.094 0.065 0.000 1.031 163 V CA -0.954 61.367 62.300 0.035 0.000 0.871 163 V CB 2.062 33.933 31.823 0.080 0.000 0.988 163 V HN 0.208 nan 8.190 nan 0.000 0.432 164 L N 3.721 124.968 121.223 0.040 0.000 2.298 164 L HA 0.486 4.829 4.340 0.006 0.000 0.284 164 L C 1.170 178.088 176.870 0.081 0.000 1.013 164 L CA 0.103 54.950 54.840 0.012 0.000 0.824 164 L CB 1.008 43.012 42.059 -0.092 0.000 1.221 164 L HN 0.744 nan 8.230 nan 0.000 0.418 165 H N 4.812 123.897 119.070 0.025 0.000 2.326 165 H HA -0.042 4.518 4.556 0.006 0.000 0.301 165 H C 0.669 175.885 175.328 -0.187 0.000 1.081 165 H CA 2.073 57.999 56.048 -0.204 0.000 1.334 165 H CB 0.510 30.063 29.762 -0.347 0.000 1.385 165 H HN 0.736 nan 8.280 nan 0.000 0.504 166 R N -0.497 120.065 120.500 0.104 0.000 3.977 166 R HA -0.192 4.152 4.340 0.006 0.000 0.428 166 R C -0.433 175.932 176.300 0.107 0.000 1.079 166 R CA 1.181 57.319 56.100 0.064 0.000 1.269 166 R CB -1.559 28.711 30.300 -0.051 0.000 1.856 166 R HN 0.364 nan 8.270 nan 0.000 0.551 167 D N 0.230 120.797 120.400 0.278 0.000 2.940 167 D HA 0.251 4.895 4.640 0.006 0.000 0.366 167 D C -0.253 175.998 176.300 -0.083 0.000 1.446 167 D CA -0.292 53.763 54.000 0.091 0.000 0.780 167 D CB 0.316 41.106 40.800 -0.016 0.000 1.206 167 D HN 0.165 nan 8.370 nan 0.000 0.454 168 I N 2.196 122.643 120.570 -0.205 0.000 2.662 168 I HA 0.080 4.254 4.170 0.006 0.000 0.285 168 I C 0.514 176.384 176.117 -0.411 0.000 1.161 168 I CA 0.720 61.788 61.300 -0.387 0.000 1.415 168 I CB 0.120 37.991 38.000 -0.215 0.000 1.385 168 I HN 0.104 nan 8.210 nan 0.000 0.552 169 K N 3.095 123.234 120.400 -0.436 0.000 2.685 169 K HA 0.197 4.521 4.320 0.006 0.000 0.290 169 K C -0.270 176.214 176.600 -0.193 0.000 1.018 169 K CA -0.813 55.140 56.287 -0.556 0.000 0.860 169 K CB 0.637 32.430 32.500 -1.178 0.000 1.498 169 K HN 0.342 nan 8.250 nan 0.000 0.390 170 D N 0.736 121.142 120.400 0.011 0.000 2.158 170 D HA -0.229 4.414 4.640 0.006 0.000 0.197 170 D C 0.930 177.280 176.300 0.084 0.000 0.995 170 D CA 1.632 55.701 54.000 0.114 0.000 0.846 170 D CB -0.178 40.784 40.800 0.269 0.000 0.941 170 D HN 0.682 nan 8.370 nan 0.000 0.456 171 E N -0.430 119.787 120.200 0.029 0.000 2.338 171 E HA -0.047 4.306 4.350 0.006 0.000 0.197 171 E C 0.589 177.125 176.600 -0.106 0.000 1.007 171 E CA 0.515 56.885 56.400 -0.049 0.000 0.849 171 E CB -0.062 29.538 29.700 -0.167 0.000 0.774 171 E HN 0.283 nan 8.360 nan 0.000 0.506 172 N N 0.302 118.921 118.700 -0.135 0.000 2.321 172 N HA 0.198 4.942 4.740 0.006 0.000 0.242 172 N C -0.671 174.751 175.510 -0.147 0.000 1.141 172 N CA 0.222 53.180 53.050 -0.155 0.000 0.864 172 N CB 0.843 39.227 38.487 -0.171 0.000 1.100 172 N HN 0.069 nan 8.380 nan 0.000 0.510 173 I N 1.159 121.661 120.570 -0.114 0.000 2.447 173 I HA 0.247 4.421 4.170 0.006 0.000 0.287 173 I C -0.945 175.105 176.117 -0.112 0.000 1.023 173 I CA -0.786 60.441 61.300 -0.122 0.000 1.083 173 I CB 1.904 39.828 38.000 -0.128 0.000 1.245 173 I HN -0.312 nan 8.210 nan 0.000 0.434 174 L N 7.279 128.433 121.223 -0.116 0.000 2.325 174 L HA 0.524 4.868 4.340 0.006 0.000 0.279 174 L C -0.214 176.555 176.870 -0.168 0.000 1.054 174 L CA -0.319 54.458 54.840 -0.105 0.000 0.804 174 L CB 1.381 43.398 42.059 -0.070 0.000 1.200 174 L HN 0.382 nan 8.230 nan 0.000 0.436 175 I N 2.611 123.080 120.570 -0.169 0.000 2.355 175 I HA 0.200 4.373 4.170 0.006 0.000 0.288 175 I C -0.347 175.704 176.117 -0.111 0.000 0.999 175 I CA -0.698 60.459 61.300 -0.238 0.000 1.163 175 I CB 1.588 39.381 38.000 -0.345 0.000 1.316 175 I HN 0.462 nan 8.210 nan 0.000 0.454 176 D N 7.273 127.618 120.400 -0.091 0.000 2.374 176 D HA 0.129 4.773 4.640 0.006 0.000 0.240 176 D C 0.974 177.279 176.300 0.009 0.000 1.229 176 D CA 0.015 53.999 54.000 -0.026 0.000 0.895 176 D CB 1.005 41.790 40.800 -0.024 0.000 1.046 176 D HN 0.475 nan 8.370 nan 0.000 0.498 177 L N 3.216 124.467 121.223 0.048 0.000 2.261 177 L HA -0.144 4.199 4.340 0.006 0.000 0.216 177 L C 1.824 178.794 176.870 0.167 0.000 1.114 177 L CA 0.888 55.795 54.840 0.112 0.000 0.777 177 L CB -0.275 41.866 42.059 0.136 0.000 0.910 177 L HN 0.436 nan 8.230 nan 0.000 0.440 178 N N -0.564 118.216 118.700 0.133 0.000 2.387 178 N HA -0.013 4.731 4.740 0.006 0.000 0.176 178 N C 1.609 177.243 175.510 0.207 0.000 1.022 178 N CA 0.280 53.442 53.050 0.186 0.000 0.883 178 N CB 0.223 38.756 38.487 0.076 0.000 1.019 178 N HN 0.275 nan 8.380 nan 0.000 0.435 179 R N 0.333 120.893 120.500 0.100 0.000 2.280 179 R HA 0.166 4.510 4.340 0.006 0.000 0.195 179 R C 0.748 177.075 176.300 0.045 0.000 0.935 179 R CA 0.513 56.650 56.100 0.062 0.000 1.033 179 R CB 0.423 30.732 30.300 0.015 0.000 0.964 179 R HN 0.151 nan 8.270 nan 0.000 0.489 180 G N 2.310 111.142 108.800 0.054 0.000 2.198 180 G HA2 -0.294 3.670 3.960 0.006 0.000 0.260 180 G HA3 -0.294 3.670 3.960 0.006 0.000 0.260 180 G C -0.452 174.464 174.900 0.027 0.000 1.025 180 G CA 0.213 45.351 45.100 0.063 0.000 0.769 180 G HN 0.424 nan 8.290 nan 0.000 0.507 181 E N -0.435 119.747 120.200 -0.030 0.000 2.179 181 E HA 0.636 4.989 4.350 0.006 0.000 0.275 181 E C 0.480 176.995 176.600 -0.141 0.000 0.945 181 E CA -0.836 55.527 56.400 -0.062 0.000 0.792 181 E CB 1.605 31.275 29.700 -0.050 0.000 1.125 181 E HN 0.253 nan 8.360 nan 0.000 0.397 182 L N 2.593 123.712 121.223 -0.173 0.000 2.343 182 L HA 0.512 4.856 4.340 0.006 0.000 0.275 182 L C 0.003 176.794 176.870 -0.132 0.000 1.056 182 L CA -0.910 53.792 54.840 -0.230 0.000 0.804 182 L CB 0.775 42.644 42.059 -0.316 0.000 1.203 182 L HN 0.328 nan 8.230 nan 0.000 0.440 183 K N 3.163 123.493 120.400 -0.116 0.000 2.427 183 K HA 0.468 4.792 4.320 0.006 0.000 0.252 183 K C -1.186 175.387 176.600 -0.045 0.000 0.931 183 K CA -0.825 55.428 56.287 -0.057 0.000 0.793 183 K CB 2.937 35.417 32.500 -0.034 0.000 1.211 183 K HN 0.314 nan 8.250 nan 0.000 0.426 184 L N 4.677 125.905 121.223 0.008 0.000 2.305 184 L HA 0.488 4.831 4.340 0.006 0.000 0.281 184 L C 0.333 177.283 176.870 0.132 0.000 1.085 184 L CA -0.281 54.568 54.840 0.015 0.000 0.813 184 L CB 0.401 42.487 42.059 0.045 0.000 1.157 184 L HN 0.648 nan 8.230 nan 0.000 0.436 185 I N -0.101 120.504 120.570 0.057 0.000 3.108 185 I HA 0.565 4.738 4.170 0.006 0.000 0.312 185 I C -0.679 175.486 176.117 0.080 0.000 1.095 185 I CA -0.911 60.450 61.300 0.102 0.000 1.000 185 I CB 2.060 40.045 38.000 -0.024 0.000 1.229 185 I HN 0.500 nan 8.210 nan 0.000 0.454 186 D N 1.944 122.386 120.400 0.070 0.000 4.161 186 D HA -0.210 4.433 4.640 0.006 0.000 0.246 186 D C -0.915 175.237 176.300 -0.246 0.000 1.064 186 D CA 0.636 54.612 54.000 -0.041 0.000 1.187 186 D CB -0.741 39.975 40.800 -0.141 0.000 0.871 186 D HN 0.568 nan 8.370 nan 0.000 0.413 187 F N 0.770 120.568 119.950 -0.254 0.000 2.660 187 F HA 0.378 4.908 4.527 0.006 0.000 0.297 187 F C 2.253 177.865 175.800 -0.313 0.000 1.132 187 F CA 0.236 57.999 58.000 -0.394 0.000 1.372 187 F CB 0.553 39.401 39.000 -0.252 0.000 1.003 187 F HN 0.396 nan 8.300 nan 0.000 0.524 188 G N -0.841 107.877 108.800 -0.136 0.000 2.559 188 G HA2 -0.138 3.826 3.960 0.006 0.000 0.216 188 G HA3 -0.138 3.826 3.960 0.006 0.000 0.216 188 G C 1.352 176.140 174.900 -0.186 0.000 1.126 188 G CA 0.787 45.808 45.100 -0.132 0.000 0.778 188 G HN 0.328 nan 8.290 nan 0.000 0.543 189 S N -0.324 115.224 115.700 -0.253 0.000 2.629 189 S HA 0.368 4.842 4.470 0.006 0.000 0.236 189 S C 1.358 175.809 174.600 -0.249 0.000 1.010 189 S CA -0.151 57.887 58.200 -0.270 0.000 0.981 189 S CB 0.893 63.891 63.200 -0.337 0.000 0.919 189 S HN 0.514 nan 8.310 nan 0.000 0.514 190 G N 1.421 110.081 108.800 -0.235 0.000 2.570 190 G HA2 0.678 4.641 3.960 0.006 0.000 0.276 190 G HA3 0.678 4.641 3.960 0.006 0.000 0.276 190 G C -0.314 174.539 174.900 -0.078 0.000 1.346 190 G CA 0.152 45.157 45.100 -0.158 0.000 1.034 190 G HN 0.580 nan 8.290 nan 0.000 0.512 191 A N -1.735 121.071 122.820 -0.023 0.000 2.586 191 A HA 0.586 4.910 4.320 0.006 0.000 0.290 191 A C -0.754 176.863 177.584 0.055 0.000 1.086 191 A CA -0.767 51.288 52.037 0.030 0.000 0.665 191 A CB 0.433 19.497 19.000 0.107 0.000 1.279 191 A HN 0.716 nan 8.150 nan 0.000 0.423 192 L N 0.961 122.221 121.223 0.062 0.000 2.426 192 L HA 0.276 4.620 4.340 0.006 0.000 0.271 192 L C 0.194 177.119 176.870 0.093 0.000 1.169 192 L CA -0.430 54.434 54.840 0.040 0.000 0.836 192 L CB 0.582 42.648 42.059 0.012 0.000 1.112 192 L HN 0.715 nan 8.230 nan 0.000 0.465 193 L N 4.693 125.942 121.223 0.042 0.000 2.426 193 L HA 0.311 4.655 4.340 0.006 0.000 0.271 193 L C -0.074 176.822 176.870 0.043 0.000 1.169 193 L CA 0.412 55.285 54.840 0.054 0.000 0.836 193 L CB 0.388 42.398 42.059 -0.081 0.000 1.112 193 L HN 0.686 nan 8.230 nan 0.000 0.465 194 K N 1.715 122.150 120.400 0.059 0.000 2.533 194 K HA 0.430 4.754 4.320 0.006 0.000 0.272 194 K C -0.853 175.738 176.600 -0.015 0.000 0.985 194 K CA -0.822 55.437 56.287 -0.045 0.000 0.876 194 K CB 1.249 33.639 32.500 -0.182 0.000 1.452 194 K HN 0.408 nan 8.250 nan 0.000 0.439 195 D N 0.989 121.379 120.400 -0.017 0.000 2.367 195 D HA -0.014 4.630 4.640 0.006 0.000 0.207 195 D C 0.249 176.604 176.300 0.092 0.000 1.034 195 D CA 0.668 54.699 54.000 0.051 0.000 0.861 195 D CB 0.537 41.355 40.800 0.031 0.000 0.943 195 D HN 0.728 nan 8.370 nan 0.000 0.515 196 T N -1.272 113.254 114.554 -0.047 0.000 2.847 196 T HA 0.308 4.662 4.350 0.006 0.000 0.279 196 T C 0.587 175.095 174.700 -0.319 0.000 0.984 196 T CA -0.779 61.274 62.100 -0.079 0.000 0.988 196 T CB 2.126 70.908 68.868 -0.144 0.000 1.040 196 T HN -0.191 nan 8.240 nan 0.000 0.528 197 V N 1.144 120.826 119.914 -0.387 0.000 2.843 197 V HA 0.260 4.383 4.120 0.006 0.000 0.305 197 V C -1.153 174.585 176.094 -0.593 0.000 1.065 197 V CA -0.358 61.531 62.300 -0.686 0.000 1.116 197 V CB -0.243 31.336 31.823 -0.407 0.000 0.968 197 V HN 0.763 nan 8.190 nan 0.000 0.487 198 Y N 3.477 123.406 120.300 -0.620 0.000 2.341 198 Y HA 0.423 4.976 4.550 0.005 0.000 0.337 198 Y C 1.209 176.877 175.900 -0.387 0.000 1.014 198 Y CA -0.001 57.745 58.100 -0.589 0.000 1.111 198 Y CB 2.041 39.840 38.460 -1.101 0.000 1.194 198 Y HN 0.740 nan 8.280 nan 0.000 0.462 199 T N -3.057 111.530 114.554 0.054 0.000 3.040 199 T HA 0.114 4.467 4.350 0.006 0.000 0.266 199 T C -0.371 174.577 174.700 0.414 0.000 1.005 199 T CA -0.367 61.883 62.100 0.250 0.000 0.906 199 T CB -0.122 68.841 68.868 0.159 0.000 1.082 199 T HN 0.616 nan 8.240 nan 0.000 0.531 200 D N 0.466 121.041 120.400 0.293 0.000 2.350 200 D HA 0.526 5.169 4.640 0.006 0.000 0.245 200 D C -1.283 175.073 176.300 0.094 0.000 1.036 200 D CA -0.917 53.221 54.000 0.230 0.000 0.848 200 D CB 2.250 43.137 40.800 0.145 0.000 1.307 200 D HN 0.229 nan 8.370 nan 0.000 0.469 201 F N 0.870 120.584 119.950 -0.392 0.000 2.622 201 F HA 0.265 4.796 4.527 0.006 0.000 0.318 201 F C -1.491 174.044 175.800 -0.441 0.000 1.135 201 F CA -0.631 56.951 58.000 -0.697 0.000 1.015 201 F CB 2.308 40.230 39.000 -1.797 0.000 1.275 201 F HN 0.326 nan 8.300 nan 0.000 0.457 202 D N 3.363 123.102 120.400 -1.101 0.000 2.692 202 D HA 0.286 4.930 4.640 0.006 0.000 0.290 202 D C 0.511 176.232 176.300 -0.965 0.000 1.455 202 D CA 0.334 53.862 54.000 -0.786 0.000 0.796 202 D CB 0.422 40.993 40.800 -0.382 0.000 1.131 202 D HN 0.695 nan 8.370 nan 0.000 0.467 203 G N -0.909 106.759 108.800 -1.886 0.000 2.504 203 G HA2 0.316 4.280 3.960 0.006 0.000 0.257 203 G HA3 0.316 4.280 3.960 0.006 0.000 0.257 203 G C -0.043 174.588 174.900 -0.449 0.000 1.451 203 G CA -0.347 44.158 45.100 -0.992 0.000 1.059 203 G HN 0.166 nan 8.290 nan 0.000 0.550 204 T N 0.295 114.828 114.554 -0.035 0.000 2.749 204 T HA 0.220 4.573 4.350 0.006 0.000 0.295 204 T C 1.484 176.392 174.700 0.347 0.000 0.936 204 T CA -0.305 61.874 62.100 0.132 0.000 1.060 204 T CB 1.720 70.663 68.868 0.125 0.000 0.904 204 T HN 0.501 nan 8.240 nan 0.000 0.500 205 R N 2.530 123.212 120.500 0.304 0.000 2.083 205 R HA -0.114 4.229 4.340 0.006 0.000 0.237 205 R C 2.236 178.704 176.300 0.279 0.000 1.137 205 R CA 1.828 58.129 56.100 0.334 0.000 0.951 205 R CB -0.541 29.918 30.300 0.265 0.000 0.851 205 R HN 0.647 nan 8.270 nan 0.000 0.434 206 V N -1.952 118.111 119.914 0.248 0.000 3.186 206 V HA -0.143 3.980 4.120 0.006 0.000 0.270 206 V C 0.944 177.136 176.094 0.163 0.000 1.149 206 V CA 1.322 63.731 62.300 0.181 0.000 1.160 206 V CB -0.798 31.081 31.823 0.094 0.000 0.758 206 V HN 0.277 nan 8.190 nan 0.000 0.516 207 Y N 1.200 121.631 120.300 0.219 0.000 2.467 207 Y HA 0.379 4.933 4.550 0.006 0.000 0.250 207 Y C 1.651 177.709 175.900 0.264 0.000 1.155 207 Y CA 0.113 58.362 58.100 0.248 0.000 1.249 207 Y CB 0.314 38.877 38.460 0.171 0.000 1.146 207 Y HN 0.419 nan 8.280 nan 0.000 0.524 208 S N 2.032 117.865 115.700 0.222 0.000 2.586 208 S HA 0.394 4.867 4.470 0.006 0.000 0.274 208 S C -2.639 171.747 174.600 -0.358 0.000 1.281 208 S CA -1.540 56.526 58.200 -0.223 0.000 1.035 208 S CB 1.387 64.319 63.200 -0.446 0.000 0.962 208 S HN -0.036 nan 8.310 nan 0.000 0.512 209 P HA 0.286 nan 4.420 nan 0.000 0.274 209 P C -2.248 174.570 177.300 -0.804 0.000 1.237 209 P CA -1.590 60.729 63.100 -1.301 0.000 0.793 209 P CB 0.015 31.210 31.700 -0.843 0.000 0.977 210 P HA -0.192 nan 4.420 nan 0.000 0.216 210 P C 1.549 178.655 177.300 -0.323 0.000 1.150 210 P CA 1.666 64.456 63.100 -0.517 0.000 0.837 210 P CB -0.196 31.229 31.700 -0.460 0.000 0.786 211 E N -0.682 119.395 120.200 -0.206 0.000 2.150 211 E HA -0.208 4.146 4.350 0.006 0.000 0.193 211 E C 2.074 178.718 176.600 0.075 0.000 0.985 211 E CA 1.029 57.447 56.400 0.030 0.000 0.814 211 E CB -1.553 28.256 29.700 0.182 0.000 0.752 211 E HN 0.471 nan 8.360 nan 0.000 0.466 212 W N 2.030 123.234 121.300 -0.160 0.000 2.409 212 W HA -0.106 4.557 4.660 0.004 0.000 0.299 212 W C 1.750 178.235 176.519 -0.056 0.000 1.203 212 W CA 0.598 57.874 57.345 -0.114 0.000 1.298 212 W CB -0.001 29.199 29.460 -0.434 0.000 1.127 212 W HN -0.091 nan 8.180 nan 0.000 0.528 213 I N 1.654 122.048 120.570 -0.294 0.000 2.163 213 I HA -0.293 3.881 4.170 0.006 0.000 0.243 213 I C 2.447 178.332 176.117 -0.387 0.000 1.085 213 I CA 1.740 62.840 61.300 -0.333 0.000 1.347 213 I CB -1.318 36.549 38.000 -0.222 0.000 1.044 213 I HN 0.090 nan 8.210 nan 0.000 0.408 214 R N -0.706 119.501 120.500 -0.489 0.000 2.127 214 R HA -0.072 4.271 4.340 0.006 0.000 0.217 214 R C 1.271 177.098 176.300 -0.789 0.000 1.074 214 R CA 1.038 56.694 56.100 -0.741 0.000 0.991 214 R CB -0.014 29.594 30.300 -1.153 0.000 0.895 214 R HN 0.364 nan 8.270 nan 0.000 0.450 215 Y N -1.663 118.558 120.300 -0.131 0.000 2.563 215 Y HA 0.280 4.833 4.550 0.005 0.000 0.250 215 Y C -0.215 175.657 175.900 -0.045 0.000 1.126 215 Y CA -0.778 57.265 58.100 -0.096 0.000 1.231 215 Y CB -0.241 38.203 38.460 -0.027 0.000 1.288 215 Y HN 0.081 nan 8.280 nan 0.000 0.537 216 H N 0.633 119.532 119.070 -0.285 0.000 2.741 216 H HA -0.174 4.385 4.556 0.005 0.000 0.305 216 H C -0.279 175.178 175.328 0.215 0.000 1.169 216 H CA 0.564 56.348 56.048 -0.440 0.000 1.144 216 H CB -0.698 28.778 29.762 -0.477 0.000 1.397 216 H HN 0.388 nan 8.280 nan 0.000 0.409 217 R N 0.404 121.165 120.500 0.434 0.000 2.604 217 R HA 0.499 4.843 4.340 0.006 0.000 0.281 217 R C -1.231 175.312 176.300 0.405 0.000 1.020 217 R CA -0.758 55.541 56.100 0.333 0.000 0.899 217 R CB 2.149 32.562 30.300 0.189 0.000 1.205 217 R HN 0.229 nan 8.270 nan 0.000 0.450 218 Y N -1.783 118.613 120.300 0.159 0.000 2.641 218 Y HA 0.502 5.055 4.550 0.005 0.000 0.333 218 Y C -1.418 174.507 175.900 0.041 0.000 1.174 218 Y CA -1.328 56.847 58.100 0.125 0.000 1.057 218 Y CB 1.052 39.558 38.460 0.076 0.000 1.322 218 Y HN 0.505 nan 8.280 nan 0.000 0.457 219 H N 0.513 119.765 119.070 0.305 0.000 2.499 219 H HA 0.506 5.066 4.556 0.007 0.000 0.340 219 H C 0.975 176.533 175.328 0.383 0.000 1.148 219 H CA 0.230 56.441 56.048 0.273 0.000 1.215 219 H CB 2.129 31.994 29.762 0.173 0.000 1.529 219 H HN 1.022 nan 8.280 nan 0.000 0.510 220 G N 1.601 110.691 108.800 0.484 0.000 2.628 220 G HA2 -0.310 3.654 3.960 0.006 0.000 0.217 220 G HA3 -0.310 3.654 3.960 0.006 0.000 0.217 220 G C 1.406 176.476 174.900 0.283 0.000 1.240 220 G CA 0.866 46.153 45.100 0.312 0.000 0.792 220 G HN 0.597 nan 8.290 nan 0.000 0.593 221 R N 0.669 121.350 120.500 0.301 0.000 2.073 221 R HA -0.065 4.279 4.340 0.006 0.000 0.234 221 R C 3.084 179.586 176.300 0.336 0.000 1.134 221 R CA 1.770 58.115 56.100 0.408 0.000 0.952 221 R CB -0.586 29.945 30.300 0.385 0.000 0.850 221 R HN 0.541 nan 8.270 nan 0.000 0.433 222 S N 0.776 116.639 115.700 0.271 0.000 2.423 222 S HA -0.004 4.470 4.470 0.006 0.000 0.231 222 S C 2.212 176.942 174.600 0.217 0.000 1.014 222 S CA 0.757 59.084 58.200 0.210 0.000 0.965 222 S CB -0.012 63.308 63.200 0.200 0.000 0.785 222 S HN 0.368 nan 8.310 nan 0.000 0.495 223 A N 1.833 124.791 122.820 0.230 0.000 1.929 223 A HA 0.458 4.782 4.320 0.006 0.000 0.216 223 A C 2.491 180.168 177.584 0.156 0.000 1.176 223 A CA 1.331 53.441 52.037 0.123 0.000 0.628 223 A CB -1.312 17.688 19.000 -0.001 0.000 0.816 223 A HN 0.806 nan 8.150 nan 0.000 0.444 224 A N -0.443 122.502 122.820 0.208 0.000 1.898 224 A HA 0.011 4.335 4.320 0.006 0.000 0.216 224 A C 2.190 179.857 177.584 0.140 0.000 1.181 224 A CA 1.700 53.872 52.037 0.225 0.000 0.620 224 A CB -0.876 18.370 19.000 0.410 0.000 0.819 224 A HN 0.353 nan 8.150 nan 0.000 0.442 225 V N -0.938 119.018 119.914 0.070 0.000 2.343 225 V HA -0.258 3.866 4.120 0.006 0.000 0.247 225 V C 2.269 178.392 176.094 0.047 0.000 1.051 225 V CA 1.803 64.053 62.300 -0.083 0.000 1.036 225 V CB -0.894 30.835 31.823 -0.157 0.000 0.654 225 V HN 0.875 nan 8.190 nan 0.000 0.451 226 W N 1.638 122.927 121.300 -0.020 0.000 2.355 226 W HA -0.242 4.423 4.660 0.007 0.000 0.309 226 W C 2.763 179.303 176.519 0.035 0.000 1.206 226 W CA 2.483 59.831 57.345 0.006 0.000 1.284 226 W CB -0.602 28.864 29.460 0.010 0.000 1.145 226 W HN 0.502 nan 8.180 nan 0.000 0.502 227 S N 0.801 116.695 115.700 0.322 0.000 2.399 227 S HA -0.222 4.252 4.470 0.006 0.000 0.231 227 S C 2.080 176.792 174.600 0.186 0.000 1.022 227 S CA 1.450 59.832 58.200 0.304 0.000 0.983 227 S CB -1.031 62.358 63.200 0.315 0.000 0.803 227 S HN 0.356 nan 8.310 nan 0.000 0.480 228 L N 1.174 122.468 121.223 0.119 0.000 2.201 228 L HA 0.080 4.424 4.340 0.006 0.000 0.212 228 L C 2.926 179.871 176.870 0.126 0.000 1.105 228 L CA 0.988 55.939 54.840 0.185 0.000 0.775 228 L CB -0.968 41.158 42.059 0.112 0.000 0.913 228 L HN 0.542 nan 8.230 nan 0.000 0.440 229 G N 0.107 108.853 108.800 -0.090 0.000 2.403 229 G HA2 -0.168 3.795 3.960 0.006 0.000 0.216 229 G HA3 -0.168 3.795 3.960 0.006 0.000 0.216 229 G C 1.519 176.228 174.900 -0.318 0.000 1.154 229 G CA 0.219 45.164 45.100 -0.260 0.000 0.784 229 G HN 0.126 nan 8.290 nan 0.000 0.538 230 I N 0.584 120.945 120.570 -0.349 0.000 2.202 230 I HA -0.067 4.106 4.170 0.006 0.000 0.242 230 I C 2.631 178.659 176.117 -0.148 0.000 1.091 230 I CA 0.725 61.787 61.300 -0.396 0.000 1.368 230 I CB -1.095 36.594 38.000 -0.519 0.000 1.058 230 I HN 0.163 nan 8.210 nan 0.000 0.410 231 L N 0.788 122.061 121.223 0.084 0.000 2.012 231 L HA -0.187 4.157 4.340 0.006 0.000 0.210 231 L C 2.380 179.286 176.870 0.061 0.000 1.073 231 L CA 1.720 56.686 54.840 0.210 0.000 0.748 231 L CB -0.720 41.520 42.059 0.302 0.000 0.891 231 L HN 0.130 nan 8.230 nan 0.000 0.431 232 L N -1.785 119.367 121.223 -0.119 0.000 2.056 232 L HA -0.255 4.089 4.340 0.006 0.000 0.207 232 L C 2.557 179.269 176.870 -0.263 0.000 1.078 232 L CA 1.723 56.323 54.840 -0.400 0.000 0.749 232 L CB -0.458 41.055 42.059 -0.911 0.000 0.901 232 L HN 0.454 nan 8.230 nan 0.000 0.433 233 Y N 0.973 121.074 120.300 -0.333 0.000 2.181 233 Y HA -0.347 4.206 4.550 0.006 0.000 0.288 233 Y C 2.275 178.039 175.900 -0.227 0.000 1.146 233 Y CA 2.135 60.047 58.100 -0.313 0.000 1.164 233 Y CB -0.365 37.820 38.460 -0.459 0.000 0.982 233 Y HN 0.366 nan 8.280 nan 0.000 0.515 234 D N -0.224 120.203 120.400 0.045 0.000 2.116 234 D HA -0.261 4.383 4.640 0.006 0.000 0.193 234 D C 2.128 178.419 176.300 -0.015 0.000 0.998 234 D CA 2.247 56.275 54.000 0.046 0.000 0.836 234 D CB -0.280 40.585 40.800 0.108 0.000 0.951 234 D HN 0.458 nan 8.370 nan 0.000 0.449 235 M N -0.376 119.222 119.600 -0.004 0.000 2.117 235 M HA -0.126 4.357 4.480 0.006 0.000 0.262 235 M C 2.230 178.497 176.300 -0.055 0.000 1.065 235 M CA 1.420 56.734 55.300 0.023 0.000 1.114 235 M CB -0.120 32.526 32.600 0.076 0.000 1.361 235 M HN 0.140 nan 8.290 nan 0.000 0.408 236 V N -4.537 115.282 119.914 -0.158 0.000 3.406 236 V HA -0.031 4.093 4.120 0.006 0.000 0.263 236 V C 1.455 177.410 176.094 -0.232 0.000 1.172 236 V CA 0.685 62.875 62.300 -0.183 0.000 1.140 236 V CB -0.674 31.010 31.823 -0.232 0.000 0.784 236 V HN 0.527 nan 8.190 nan 0.000 0.467 237 C N 0.579 119.681 119.300 -0.330 0.000 3.230 237 C HA 0.707 5.170 4.460 0.006 0.000 0.300 237 C C 2.110 176.999 174.990 -0.169 0.000 1.292 237 C CA 0.374 59.193 59.018 -0.332 0.000 1.707 237 C CB -0.131 27.189 27.740 -0.700 0.000 2.181 237 C HN 0.906 nan 8.230 nan 0.000 0.655 238 G N 0.999 109.727 108.800 -0.119 0.000 2.175 238 G HA2 -0.153 3.811 3.960 0.006 0.000 0.244 238 G HA3 -0.153 3.811 3.960 0.006 0.000 0.244 238 G C -0.423 174.453 174.900 -0.039 0.000 0.982 238 G CA 0.643 45.703 45.100 -0.067 0.000 0.641 238 G HN 0.484 nan 8.290 nan 0.000 0.527 239 D N -0.677 119.719 120.400 -0.007 0.000 2.622 239 D HA 0.470 5.114 4.640 0.006 0.000 0.255 239 D C 0.607 176.968 176.300 0.101 0.000 1.246 239 D CA -0.213 53.812 54.000 0.041 0.000 0.795 239 D CB 1.257 42.080 40.800 0.038 0.000 1.369 239 D HN 0.658 nan 8.370 nan 0.000 0.425 240 I N -0.593 119.991 120.570 0.023 0.000 2.779 240 I HA 0.363 4.537 4.170 0.006 0.000 0.285 240 I C -1.469 174.457 176.117 -0.318 0.000 1.134 240 I CA -1.239 59.978 61.300 -0.138 0.000 1.398 240 I CB 0.920 38.779 38.000 -0.235 0.000 1.404 240 I HN 0.190 nan 8.210 nan 0.000 0.587 241 P HA 0.030 nan 4.420 nan 0.000 0.220 241 P C -0.092 176.693 177.300 -0.859 0.000 1.152 241 P CA 1.176 63.419 63.100 -1.427 0.000 0.812 241 P CB 0.123 30.342 31.700 -2.468 0.000 0.792 242 F N -0.702 119.054 119.950 -0.324 0.000 2.546 242 F HA 0.471 5.002 4.527 0.006 0.000 0.320 242 F C 1.470 177.165 175.800 -0.175 0.000 1.076 242 F CA -1.037 56.848 58.000 -0.192 0.000 0.928 242 F CB 1.373 40.306 39.000 -0.111 0.000 1.189 242 F HN -0.263 nan 8.300 nan 0.000 0.465 243 E N 0.126 120.323 120.200 -0.004 0.000 2.406 243 E HA 0.144 4.498 4.350 0.006 0.000 0.204 243 E C -0.580 175.798 176.600 -0.369 0.000 0.820 243 E CA 0.642 56.894 56.400 -0.246 0.000 1.136 243 E CB 0.198 29.635 29.700 -0.438 0.000 1.129 243 E HN 0.700 nan 8.360 nan 0.000 0.530 244 H N 0.082 119.190 119.070 0.063 0.000 2.567 244 H HA 0.280 4.839 4.556 0.006 0.000 0.345 244 H C 0.100 175.425 175.328 -0.004 0.000 1.169 244 H CA -0.405 55.660 56.048 0.028 0.000 1.227 244 H CB 1.447 31.214 29.762 0.008 0.000 1.607 244 H HN -0.080 nan 8.280 nan 0.000 0.534 245 D N 1.394 121.860 120.400 0.110 0.000 2.133 245 D HA -0.163 4.480 4.640 0.006 0.000 0.195 245 D C 1.400 177.672 176.300 -0.047 0.000 0.997 245 D CA 1.446 55.452 54.000 0.010 0.000 0.840 245 D CB -0.009 40.789 40.800 -0.002 0.000 0.947 245 D HN 0.625 nan 8.370 nan 0.000 0.452 246 E N 0.792 120.984 120.200 -0.014 0.000 2.153 246 E HA -0.137 4.217 4.350 0.006 0.000 0.194 246 E C 1.947 178.492 176.600 -0.092 0.000 0.988 246 E CA 0.826 57.194 56.400 -0.054 0.000 0.811 246 E CB -0.250 29.429 29.700 -0.035 0.000 0.746 246 E HN 0.471 nan 8.360 nan 0.000 0.466 247 E N 0.309 120.464 120.200 -0.076 0.000 2.107 247 E HA -0.074 4.280 4.350 0.006 0.000 0.191 247 E C 2.086 178.341 176.600 -0.576 0.000 0.982 247 E CA 0.659 56.953 56.400 -0.178 0.000 0.809 247 E CB -0.124 29.578 29.700 0.004 0.000 0.756 247 E HN 0.257 nan 8.360 nan 0.000 0.459 248 I N 1.787 122.048 120.570 -0.514 0.000 2.163 248 I HA -0.266 3.908 4.170 0.006 0.000 0.243 248 I C 2.708 178.579 176.117 -0.410 0.000 1.085 248 I CA 1.212 62.150 61.300 -0.603 0.000 1.347 248 I CB -0.442 37.430 38.000 -0.215 0.000 1.044 248 I HN 0.202 nan 8.210 nan 0.000 0.408 249 I N -0.769 119.633 120.570 -0.280 0.000 2.546 249 I HA -0.188 3.986 4.170 0.006 0.000 0.255 249 I C 2.638 178.661 176.117 -0.156 0.000 1.163 249 I CA 1.181 62.352 61.300 -0.214 0.000 1.457 249 I CB -0.444 37.441 38.000 -0.190 0.000 1.092 249 I HN 0.098 nan 8.210 nan 0.000 0.434 250 R N 1.903 122.303 120.500 -0.167 0.000 2.092 250 R HA -0.005 4.339 4.340 0.006 0.000 0.231 250 R C 1.869 178.127 176.300 -0.068 0.000 1.119 250 R CA 1.646 57.688 56.100 -0.097 0.000 0.970 250 R CB -0.484 29.768 30.300 -0.079 0.000 0.864 250 R HN 0.573 nan 8.270 nan 0.000 0.440 251 G N 0.118 108.818 108.800 -0.167 0.000 2.166 251 G HA2 -0.341 3.622 3.960 0.006 0.000 0.260 251 G HA3 -0.341 3.622 3.960 0.006 0.000 0.260 251 G C -0.344 174.637 174.900 0.134 0.000 0.986 251 G CA 0.589 45.678 45.100 -0.019 0.000 0.683 251 G HN 0.471 nan 8.290 nan 0.000 0.527 252 Q N -0.205 119.666 119.800 0.118 0.000 2.279 252 Q HA 0.482 4.826 4.340 0.006 0.000 0.256 252 Q C 0.009 176.155 176.000 0.243 0.000 0.937 252 Q CA -0.422 55.481 55.803 0.166 0.000 0.933 252 Q CB 2.034 30.846 28.738 0.124 0.000 1.189 252 Q HN 0.175 nan 8.270 nan 0.000 0.417 253 V N 4.621 124.625 119.914 0.150 0.000 2.383 253 V HA 0.280 4.404 4.120 0.006 0.000 0.275 253 V C -0.515 175.587 176.094 0.013 0.000 1.036 253 V CA -0.481 61.798 62.300 -0.035 0.000 0.889 253 V CB 0.354 32.072 31.823 -0.175 0.000 0.985 253 V HN 0.567 nan 8.190 nan 0.000 0.459 254 F N 5.923 125.774 119.950 -0.166 0.000 2.436 254 F HA 0.680 5.210 4.527 0.006 0.000 0.340 254 F C -0.724 175.010 175.800 -0.111 0.000 1.113 254 F CA -1.008 56.968 58.000 -0.040 0.000 1.022 254 F CB 1.079 40.078 39.000 -0.002 0.000 1.128 254 F HN 0.358 nan 8.300 nan 0.000 0.466 255 F N 6.195 125.671 119.950 -0.789 0.000 2.391 255 F HA 0.361 4.892 4.527 0.007 0.000 0.359 255 F C 1.252 176.617 175.800 -0.725 0.000 1.122 255 F CA -0.450 57.225 58.000 -0.542 0.000 1.120 255 F CB 1.293 40.053 39.000 -0.400 0.000 1.142 255 F HN 0.548 nan 8.300 nan 0.000 0.483 256 R N 0.700 121.110 120.500 -0.150 0.000 2.297 256 R HA 0.204 4.547 4.340 0.006 0.000 0.197 256 R C -0.186 176.114 176.300 -0.001 0.000 0.943 256 R CA 0.292 56.432 56.100 0.066 0.000 1.038 256 R CB 0.151 30.575 30.300 0.207 0.000 0.957 256 R HN 0.442 nan 8.270 nan 0.000 0.484 257 Q N 0.820 120.587 119.800 -0.054 0.000 2.451 257 Q HA 0.296 4.640 4.340 0.006 0.000 0.281 257 Q C -1.034 174.921 176.000 -0.075 0.000 1.099 257 Q CA -1.114 54.653 55.803 -0.060 0.000 0.806 257 Q CB 1.920 30.604 28.738 -0.089 0.000 1.419 257 Q HN -0.020 nan 8.270 nan 0.000 0.427 258 R N 1.320 121.772 120.500 -0.080 0.000 2.404 258 R HA 0.284 4.627 4.340 0.006 0.000 0.315 258 R C -1.239 174.977 176.300 -0.139 0.000 1.032 258 R CA 0.198 56.235 56.100 -0.104 0.000 0.992 258 R CB -0.407 29.849 30.300 -0.074 0.000 0.959 258 R HN 0.358 nan 8.270 nan 0.000 0.428 259 V N 3.982 123.760 119.914 -0.227 0.000 2.686 259 V HA 0.186 4.310 4.120 0.006 0.000 0.306 259 V C 0.386 176.296 176.094 -0.307 0.000 1.065 259 V CA -0.842 61.282 62.300 -0.292 0.000 0.894 259 V CB 2.054 33.598 31.823 -0.465 0.000 1.004 259 V HN 0.981 nan 8.190 nan 0.000 0.424 263 C N 1.797 120.904 119.300 -0.320 0.000 2.476 263 C HA -0.027 4.437 4.460 0.006 0.000 0.278 263 C C 2.538 177.196 174.990 -0.554 0.000 1.274 263 C CA 1.411 59.868 59.018 -0.935 0.000 1.713 263 C CB -0.521 26.502 27.740 -1.195 0.000 2.039 263 C HN 0.401 nan 8.230 nan 0.000 0.484 264 Q N -0.726 118.790 119.800 -0.473 0.000 2.152 264 Q HA -0.255 4.088 4.340 0.006 0.000 0.206 264 Q C 2.221 178.146 176.000 -0.125 0.000 0.985 264 Q CA 2.052 57.587 55.803 -0.446 0.000 0.863 264 Q CB -0.536 27.791 28.738 -0.685 0.000 0.904 264 Q HN 0.818 nan 8.270 nan 0.000 0.422 265 H N 0.516 119.510 119.070 -0.126 0.000 2.321 265 H HA -0.148 4.411 4.556 0.006 0.000 0.300 265 H C 2.152 177.509 175.328 0.049 0.000 1.087 265 H CA 1.460 57.517 56.048 0.015 0.000 1.319 265 H CB 0.000 29.830 29.762 0.113 0.000 1.379 265 H HN 0.217 nan 8.280 nan 0.000 0.501 266 L N 1.296 122.439 121.223 -0.133 0.000 2.042 266 L HA -0.143 4.200 4.340 0.006 0.000 0.210 266 L C 2.538 179.289 176.870 -0.197 0.000 1.076 266 L CA 1.336 56.002 54.840 -0.291 0.000 0.749 266 L CB -0.866 40.837 42.059 -0.593 0.000 0.893 266 L HN 0.317 nan 8.230 nan 0.000 0.432 267 I N -0.822 119.613 120.570 -0.225 0.000 2.179 267 I HA -0.303 3.871 4.170 0.006 0.000 0.242 267 I C 2.565 178.626 176.117 -0.095 0.000 1.088 267 I CA 1.276 62.476 61.300 -0.166 0.000 1.357 267 I CB -0.310 37.666 38.000 -0.040 0.000 1.051 267 I HN 0.237 nan 8.210 nan 0.000 0.409 268 R N -0.586 119.898 120.500 -0.026 0.000 2.148 268 R HA -0.202 4.142 4.340 0.006 0.000 0.227 268 R C 2.064 178.399 176.300 0.058 0.000 1.103 268 R CA 1.193 57.299 56.100 0.009 0.000 0.983 268 R CB -0.315 30.008 30.300 0.038 0.000 0.874 268 R HN 0.456 nan 8.270 nan 0.000 0.451 269 W N 0.867 122.035 121.300 -0.220 0.000 2.407 269 W HA -0.127 4.537 4.660 0.006 0.000 0.305 269 W C 1.842 178.315 176.519 -0.077 0.000 1.196 269 W CA 0.029 57.277 57.345 -0.163 0.000 1.311 269 W CB -0.873 28.448 29.460 -0.231 0.000 1.135 269 W HN -0.030 nan 8.180 nan 0.000 0.514 270 C N 0.438 119.719 119.300 -0.033 0.000 2.411 270 C HA -0.127 4.337 4.460 0.006 0.000 0.279 270 C C 2.340 177.284 174.990 -0.077 0.000 1.288 270 C CA 0.742 59.678 59.018 -0.137 0.000 1.764 270 C CB -1.515 26.120 27.740 -0.175 0.000 1.974 270 C HN 0.124 nan 8.230 nan 0.000 0.498 271 L N 0.850 121.995 121.223 -0.129 0.000 2.783 271 L HA 0.265 4.609 4.340 0.006 0.000 0.236 271 L C 1.090 178.091 176.870 0.219 0.000 1.225 271 L CA -0.458 54.235 54.840 -0.244 0.000 1.026 271 L CB -0.710 41.033 42.059 -0.527 0.000 1.314 271 L HN 0.155 nan 8.230 nan 0.000 0.489 272 A N -0.037 122.949 122.820 0.276 0.000 2.511 272 A HA 0.106 4.429 4.320 0.006 0.000 0.242 272 A C 1.161 178.962 177.584 0.362 0.000 1.069 272 A CA -0.329 51.885 52.037 0.294 0.000 0.763 272 A CB 0.503 19.675 19.000 0.286 0.000 1.001 272 A HN 0.203 nan 8.150 nan 0.000 0.498 273 L N 1.726 123.116 121.223 0.278 0.000 2.012 273 L HA -0.077 4.266 4.340 0.006 0.000 0.210 273 L C 1.868 178.822 176.870 0.139 0.000 1.073 273 L CA 1.810 56.767 54.840 0.194 0.000 0.748 273 L CB -0.743 41.391 42.059 0.125 0.000 0.891 273 L HN 0.806 nan 8.230 nan 0.000 0.431 274 R N -0.036 120.552 120.500 0.148 0.000 2.267 274 R HA 0.096 4.439 4.340 0.006 0.000 0.319 274 R C -1.619 174.770 176.300 0.148 0.000 1.067 274 R CA -1.368 54.809 56.100 0.129 0.000 0.936 274 R CB 0.979 31.348 30.300 0.115 0.000 1.006 274 R HN 0.002 nan 8.270 nan 0.000 0.452 275 P HA -0.248 nan 4.420 nan 0.000 0.216 275 P C 1.070 178.450 177.300 0.134 0.000 1.157 275 P CA 1.939 65.127 63.100 0.147 0.000 0.880 275 P CB 0.155 31.946 31.700 0.151 0.000 0.791 276 S N -1.952 113.815 115.700 0.112 0.000 2.474 276 S HA -0.122 4.351 4.470 0.006 0.000 0.235 276 S C 1.501 176.187 174.600 0.143 0.000 0.997 276 S CA 1.165 59.427 58.200 0.103 0.000 0.949 276 S CB -0.990 62.255 63.200 0.074 0.000 0.766 276 S HN 0.060 nan 8.310 nan 0.000 0.517 277 D N 1.383 121.886 120.400 0.171 0.000 2.355 277 D HA 0.169 4.813 4.640 0.006 0.000 0.218 277 D C 0.692 177.191 176.300 0.332 0.000 1.004 277 D CA 0.210 54.354 54.000 0.240 0.000 0.880 277 D CB 0.069 40.998 40.800 0.216 0.000 0.911 277 D HN 0.504 nan 8.370 nan 0.000 0.528 278 R N 1.196 121.811 120.500 0.192 0.000 2.560 278 R HA 0.289 4.632 4.340 0.006 0.000 0.270 278 R C -2.121 174.060 176.300 -0.198 0.000 1.074 278 R CA -1.263 54.846 56.100 0.015 0.000 1.140 278 R CB 0.362 30.677 30.300 0.025 0.000 1.073 278 R HN 0.015 nan 8.270 nan 0.000 0.527 279 P HA 0.031 nan 4.420 nan 0.000 0.276 279 P C -0.541 176.519 177.300 -0.400 0.000 1.244 279 P CA -0.350 62.244 63.100 -0.845 0.000 0.801 279 P CB 0.913 31.580 31.700 -1.721 0.000 1.006 280 T N -1.696 112.729 114.554 -0.214 0.000 2.847 280 T HA 0.245 4.599 4.350 0.006 0.000 0.279 280 T C 1.152 175.791 174.700 -0.102 0.000 0.984 280 T CA -0.292 61.784 62.100 -0.041 0.000 0.988 280 T CB -0.038 68.875 68.868 0.075 0.000 1.040 280 T HN 0.109 nan 8.240 nan 0.000 0.528 281 F N 0.177 120.079 119.950 -0.081 0.000 2.161 281 F HA 0.012 4.542 4.527 0.006 0.000 0.300 281 F C 2.671 178.416 175.800 -0.092 0.000 1.089 281 F CA 1.686 59.617 58.000 -0.116 0.000 1.282 281 F CB -0.526 38.390 39.000 -0.139 0.000 1.010 281 F HN 0.831 nan 8.300 nan 0.000 0.485 282 E N 0.512 120.795 120.200 0.137 0.000 2.077 282 E HA -0.226 4.128 4.350 0.006 0.000 0.193 282 E C 1.953 178.612 176.600 0.098 0.000 0.989 282 E CA 1.517 57.977 56.400 0.099 0.000 0.800 282 E CB -0.124 29.637 29.700 0.101 0.000 0.746 282 E HN 0.498 nan 8.360 nan 0.000 0.452 283 E N 0.266 120.504 120.200 0.064 0.000 2.153 283 E HA -0.163 4.191 4.350 0.006 0.000 0.194 283 E C 2.181 178.836 176.600 0.091 0.000 0.988 283 E CA 1.003 57.459 56.400 0.093 0.000 0.811 283 E CB -0.026 29.674 29.700 0.001 0.000 0.746 283 E HN 0.413 nan 8.360 nan 0.000 0.466 284 I N 1.050 121.594 120.570 -0.043 0.000 2.202 284 I HA -0.276 3.898 4.170 0.006 0.000 0.242 284 I C 2.283 178.542 176.117 0.236 0.000 1.091 284 I CA 1.210 62.535 61.300 0.041 0.000 1.368 284 I CB -0.222 37.718 38.000 -0.100 0.000 1.058 284 I HN 0.090 nan 8.210 nan 0.000 0.410 285 Q N 0.279 120.173 119.800 0.156 0.000 2.436 285 Q HA -0.108 4.235 4.340 0.006 0.000 0.209 285 Q C 1.112 177.340 176.000 0.381 0.000 0.965 285 Q CA 0.896 56.852 55.803 0.256 0.000 0.910 285 Q CB -0.190 28.521 28.738 -0.045 0.000 0.980 285 Q HN 0.597 nan 8.270 nan 0.000 0.491 286 N N -0.363 118.519 118.700 0.303 0.000 2.236 286 N HA -0.031 4.713 4.740 0.006 0.000 0.196 286 N C -0.067 175.622 175.510 0.299 0.000 1.114 286 N CA -0.220 52.993 53.050 0.271 0.000 0.859 286 N CB 0.425 39.038 38.487 0.211 0.000 0.982 286 N HN 0.161 nan 8.380 nan 0.000 0.493 287 H N 1.611 120.865 119.070 0.307 0.000 2.815 287 H HA 0.042 4.602 4.556 0.006 0.000 0.350 287 H C -1.678 173.823 175.328 0.288 0.000 1.080 287 H CA -1.018 55.243 56.048 0.354 0.000 1.433 287 H CB 1.418 31.451 29.762 0.451 0.000 1.432 287 H HN -0.018 nan 8.280 nan 0.000 0.592 288 P HA -0.194 nan 4.420 nan 0.000 0.216 288 P C 1.304 178.780 177.300 0.294 0.000 1.154 288 P CA 1.611 64.763 63.100 0.086 0.000 0.865 288 P CB -0.209 31.452 31.700 -0.065 0.000 0.789 289 W N -0.976 120.605 121.300 0.467 0.000 2.425 289 W HA -0.073 4.590 4.660 0.006 0.000 0.277 289 W C 1.637 178.287 176.519 0.220 0.000 1.231 289 W CA 1.265 58.786 57.345 0.293 0.000 1.248 289 W CB -0.462 29.146 29.460 0.247 0.000 1.117 289 W HN -0.161 nan 8.180 nan 0.000 0.568 290 M N 0.779 120.552 119.600 0.288 0.000 2.561 290 M HA 0.037 4.521 4.480 0.006 0.000 0.238 290 M C 0.327 176.602 176.300 -0.043 0.000 1.131 290 M CA 0.753 56.151 55.300 0.163 0.000 1.046 290 M CB -1.035 31.873 32.600 0.513 0.000 1.532 290 M HN -0.157 nan 8.290 nan 0.000 0.497 291 Q N 1.032 120.790 119.800 -0.071 0.000 2.354 291 Q HA 0.100 4.444 4.340 0.006 0.000 0.244 291 Q C 0.090 175.947 176.000 -0.238 0.000 0.969 291 Q CA 0.266 55.987 55.803 -0.135 0.000 0.885 291 Q CB 0.365 29.070 28.738 -0.056 0.000 1.241 291 Q HN 0.261 nan 8.270 nan 0.000 0.461 292 D N -0.650 119.600 120.400 -0.249 0.000 2.716 292 D HA -0.157 4.486 4.640 0.006 0.000 0.239 292 D C -0.277 175.838 176.300 -0.308 0.000 1.125 292 D CA 0.407 54.261 54.000 -0.244 0.000 0.681 292 D CB -1.436 39.258 40.800 -0.176 0.000 1.070 292 D HN 0.316 nan 8.370 nan 0.000 0.432 293 V N 0.214 119.857 119.914 -0.452 0.000 2.811 293 V HA 0.176 4.300 4.120 0.006 0.000 0.302 293 V C 0.935 176.834 176.094 -0.324 0.000 1.063 293 V CA -0.339 61.682 62.300 -0.465 0.000 1.088 293 V CB 0.966 32.306 31.823 -0.806 0.000 0.982 293 V HN 0.196 nan 8.190 nan 0.000 0.485 294 L N 5.726 126.818 121.223 -0.219 0.000 2.466 294 L HA 0.366 4.709 4.340 0.006 0.000 0.257 294 L C 0.156 176.957 176.870 -0.115 0.000 1.189 294 L CA -0.419 54.340 54.840 -0.136 0.000 0.813 294 L CB 0.679 42.693 42.059 -0.075 0.000 1.118 294 L HN 0.506 nan 8.230 nan 0.000 0.471 295 L N 1.649 122.827 121.223 -0.075 0.000 2.439 295 L HA 0.171 4.514 4.340 0.006 0.000 0.261 295 L C -1.467 175.398 176.870 -0.007 0.000 1.153 295 L CA -1.523 53.292 54.840 -0.041 0.000 0.808 295 L CB 0.569 42.607 42.059 -0.035 0.000 1.126 295 L HN 0.372 nan 8.230 nan 0.000 0.460 296 P HA -0.229 nan 4.420 nan 0.000 0.215 296 P C 1.226 178.536 177.300 0.017 0.000 1.157 296 P CA 0.967 64.090 63.100 0.039 0.000 0.874 296 P CB 0.210 31.928 31.700 0.031 0.000 0.790 297 Q N 0.217 120.017 119.800 -0.001 0.000 2.124 297 Q HA -0.198 4.145 4.340 0.006 0.000 0.202 297 Q C 1.962 177.931 176.000 -0.052 0.000 0.977 297 Q CA 1.804 57.599 55.803 -0.013 0.000 0.850 297 Q CB -0.825 27.913 28.738 0.001 0.000 0.901 297 Q HN 0.328 nan 8.270 nan 0.000 0.429 298 E N -1.204 118.970 120.200 -0.044 0.000 2.072 298 E HA -0.136 4.218 4.350 0.006 0.000 0.191 298 E C 1.920 178.480 176.600 -0.067 0.000 0.985 298 E CA 1.529 57.892 56.400 -0.062 0.000 0.801 298 E CB -0.080 29.589 29.700 -0.052 0.000 0.750 298 E HN 0.373 nan 8.360 nan 0.000 0.452 299 T N 1.128 115.672 114.554 -0.017 0.000 2.720 299 T HA -0.211 4.142 4.350 0.006 0.000 0.268 299 T C 2.009 176.714 174.700 0.009 0.000 1.037 299 T CA 1.415 63.544 62.100 0.049 0.000 1.144 299 T CB -0.245 68.673 68.868 0.083 0.000 0.864 299 T HN 0.261 nan 8.240 nan 0.000 0.444 300 A N 1.406 124.176 122.820 -0.083 0.000 1.898 300 A HA -0.090 4.234 4.320 0.006 0.000 0.216 300 A C 2.202 179.398 177.584 -0.648 0.000 1.181 300 A CA 1.557 53.455 52.037 -0.232 0.000 0.620 300 A CB -0.543 18.347 19.000 -0.183 0.000 0.819 300 A HN 0.556 nan 8.150 nan 0.000 0.442 301 E N -0.344 119.464 120.200 -0.654 0.000 2.118 301 E HA -0.153 4.201 4.350 0.006 0.000 0.195 301 E C 1.785 178.230 176.600 -0.258 0.000 0.992 301 E CA 1.408 57.487 56.400 -0.535 0.000 0.804 301 E CB -0.231 29.348 29.700 -0.200 0.000 0.741 301 E HN 0.721 nan 8.360 nan 0.000 0.458 302 I N -0.282 120.148 120.570 -0.234 0.000 2.480 302 I HA -0.133 4.040 4.170 0.006 0.000 0.251 302 I C 1.866 177.732 176.117 -0.419 0.000 1.124 302 I CA 0.800 61.911 61.300 -0.316 0.000 1.444 302 I CB 0.018 37.776 38.000 -0.403 0.000 1.098 302 I HN 0.168 nan 8.210 nan 0.000 0.428 303 H N -0.647 118.387 119.070 -0.059 0.000 3.058 303 H HA 0.321 4.881 4.556 0.006 0.000 0.258 303 H C 1.870 177.252 175.328 0.091 0.000 1.015 303 H CA 0.440 56.490 56.048 0.003 0.000 1.210 303 H CB 1.194 30.938 29.762 -0.030 0.000 1.481 303 H HN 0.247 nan 8.280 nan 0.000 0.492 304 L N -0.138 121.187 121.223 0.170 0.000 2.609 304 L HA 0.138 4.481 4.340 0.006 0.000 0.230 304 L C 0.771 177.806 176.870 0.276 0.000 1.064 304 L CA -0.010 54.977 54.840 0.246 0.000 0.873 304 L CB 0.032 42.233 42.059 0.237 0.000 1.139 304 L HN 0.077 nan 8.230 nan 0.000 0.490 305 H N 0.000 119.123 119.070 0.088 0.000 2.539 305 H HA 0.000 4.560 4.556 0.006 0.000 0.296 305 H CA 0.000 56.082 56.048 0.057 0.000 1.023 305 H CB 0.000 29.781 29.762 0.032 0.000 1.292 305 H HN 0.000 nan 8.280 nan 0.000 0.496