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 1yi3_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 0.000 177.140 177.300 -0.267 0.000 1.155 33 P CA 0.000 63.020 63.100 -0.133 0.000 0.800 33 P CB 0.000 31.653 31.700 -0.079 0.000 0.726 34 L N 2.063 122.991 121.223 -0.491 0.000 2.049 34 L HA -0.072 4.272 4.340 0.007 0.000 0.203 34 L C 1.964 178.695 176.870 -0.231 0.000 1.074 34 L CA 1.139 55.595 54.840 -0.641 0.000 0.749 34 L CB 0.165 41.680 42.059 -0.907 0.000 0.907 34 L HN 0.326 nan 8.230 nan 0.000 0.439 35 E N 0.019 120.113 120.200 -0.176 0.000 2.396 35 E HA -0.206 4.147 4.350 0.007 0.000 0.200 35 E C 1.862 178.415 176.600 -0.079 0.000 1.023 35 E CA 1.393 57.737 56.400 -0.093 0.000 0.857 35 E CB -0.374 29.276 29.700 -0.084 0.000 0.775 35 E HN 0.675 nan 8.360 nan 0.000 0.525 36 S N -0.089 115.547 115.700 -0.107 0.000 2.475 36 S HA 0.026 4.500 4.470 0.007 0.000 0.224 36 S C 1.962 176.480 174.600 -0.136 0.000 1.042 36 S CA -0.107 58.034 58.200 -0.098 0.000 0.935 36 S CB 0.115 63.261 63.200 -0.089 0.000 0.801 36 S HN 0.128 nan 8.310 nan 0.000 0.509 37 Q N -0.395 119.275 119.800 -0.216 0.000 2.163 37 Q HA 0.187 4.530 4.340 0.007 0.000 0.198 37 Q C -0.559 175.103 176.000 -0.563 0.000 0.954 37 Q CA 0.740 56.292 55.803 -0.418 0.000 0.851 37 Q CB 0.150 28.536 28.738 -0.586 0.000 0.928 37 Q HN 0.623 nan 8.270 nan 0.000 0.459 38 Y N -0.008 120.286 120.300 -0.011 0.000 2.429 38 Y HA 0.313 4.867 4.550 0.007 0.000 0.342 38 Y C -0.330 175.566 175.900 -0.008 0.000 1.004 38 Y CA -1.022 57.083 58.100 0.007 0.000 1.075 38 Y CB 1.406 39.882 38.460 0.026 0.000 1.214 38 Y HN -0.144 nan 8.280 nan 0.000 0.455 39 Q N 2.860 122.755 119.800 0.159 0.000 2.466 39 Q HA 0.458 4.802 4.340 0.007 0.000 0.242 39 Q C -1.206 174.850 176.000 0.093 0.000 1.046 39 Q CA -0.546 55.309 55.803 0.086 0.000 0.841 39 Q CB 0.729 29.502 28.738 0.058 0.000 1.193 39 Q HN 0.654 nan 8.270 nan 0.000 0.508 40 V N 3.428 123.380 119.914 0.064 0.000 2.814 40 V HA 0.122 4.246 4.120 0.007 0.000 0.307 40 V C 1.018 177.151 176.094 0.067 0.000 1.089 40 V CA 1.032 63.359 62.300 0.045 0.000 1.212 40 V CB 0.752 32.542 31.823 -0.054 0.000 0.912 40 V HN 0.897 nan 8.190 nan 0.000 0.497 41 G N 5.028 113.898 108.800 0.117 0.000 3.122 41 G HA2 0.664 4.628 3.960 0.007 0.000 0.180 41 G HA3 0.664 4.628 3.960 0.007 0.000 0.180 41 G C -2.658 172.354 174.900 0.187 0.000 1.279 41 G CA -0.894 44.281 45.100 0.125 0.000 0.987 41 G HN 0.626 nan 8.290 nan 0.000 0.589 42 P HA 0.227 nan 4.420 nan 0.000 0.272 42 P C -0.571 176.821 177.300 0.154 0.000 1.230 42 P CA -0.449 62.740 63.100 0.149 0.000 0.788 42 P CB 1.333 33.084 31.700 0.085 0.000 0.949 43 L N 2.666 123.925 121.223 0.060 0.000 2.462 43 L HA 0.034 4.378 4.340 0.007 0.000 0.272 43 L C 1.132 177.928 176.870 -0.123 0.000 1.166 43 L CA 0.443 55.148 54.840 -0.226 0.000 0.880 43 L CB -0.437 41.450 42.059 -0.286 0.000 1.142 43 L HN 0.337 nan 8.230 nan 0.000 0.473 44 L N 4.711 125.858 121.223 -0.127 0.000 2.209 44 L HA 0.377 4.721 4.340 0.007 0.000 0.207 44 L C 1.066 177.915 176.870 -0.035 0.000 1.094 44 L CA 0.635 55.452 54.840 -0.038 0.000 0.790 44 L CB -0.361 41.699 42.059 0.002 0.000 0.932 44 L HN 0.900 nan 8.230 nan 0.000 0.447 45 G N -1.297 107.461 108.800 -0.070 0.000 2.321 45 G HA2 0.374 4.338 3.960 0.007 0.000 0.298 45 G HA3 0.374 4.338 3.960 0.007 0.000 0.298 45 G C -1.483 173.414 174.900 -0.004 0.000 1.385 45 G CA 0.061 45.153 45.100 -0.013 0.000 0.856 45 G HN 0.087 nan 8.290 nan 0.000 0.584 46 S N -1.602 114.098 115.700 -0.000 0.000 2.672 46 S HA 1.023 5.497 4.470 0.007 0.000 0.271 46 S C 0.083 174.389 174.600 -0.490 0.000 1.171 46 S CA 0.477 58.538 58.200 -0.233 0.000 0.817 46 S CB 1.593 64.642 63.200 -0.252 0.000 1.150 46 S HN 2.721 nan 8.310 nan 0.000 0.478 47 G N -0.456 107.663 108.800 -1.135 0.000 2.393 47 G HA2 0.500 4.464 3.960 0.007 0.000 0.264 47 G HA3 0.500 4.464 3.960 0.007 0.000 0.264 47 G C 0.570 174.978 174.900 -0.820 0.000 1.221 47 G CA 0.149 44.684 45.100 -0.941 0.000 0.912 47 G HN 1.509 nan 8.290 nan 0.000 0.483 48 G N -0.152 108.391 108.800 -0.428 0.000 2.443 48 G HA2 0.132 4.096 3.960 0.007 0.000 0.219 48 G HA3 0.132 4.096 3.960 0.007 0.000 0.219 48 G C 1.498 176.275 174.900 -0.205 0.000 1.131 48 G CA 1.682 46.657 45.100 -0.208 0.000 0.775 48 G HN 0.865 nan 8.290 nan 0.000 0.547 49 F N 0.429 120.342 119.950 -0.061 0.000 2.771 49 F HA 0.441 4.972 4.527 0.007 0.000 0.299 49 F C 1.184 176.962 175.800 -0.037 0.000 1.177 49 F CA -0.532 57.427 58.000 -0.068 0.000 1.450 49 F CB -0.565 38.386 39.000 -0.081 0.000 1.114 49 F HN 0.380 nan 8.300 nan 0.000 0.587 50 G N 0.035 108.575 108.800 -0.433 0.000 2.447 50 G HA2 0.058 4.022 3.960 0.007 0.000 0.220 50 G HA3 0.058 4.022 3.960 0.007 0.000 0.220 50 G C -1.001 173.739 174.900 -0.267 0.000 1.261 50 G CA -0.555 44.422 45.100 -0.205 0.000 1.000 50 G HN 0.395 nan 8.290 nan 0.000 0.515 51 S N -1.126 114.562 115.700 -0.019 0.000 2.503 51 S HA 0.737 5.211 4.470 0.007 0.000 0.301 51 S C -0.246 174.418 174.600 0.106 0.000 1.087 51 S CA -0.513 57.670 58.200 -0.027 0.000 1.042 51 S CB 1.988 65.174 63.200 -0.024 0.000 1.043 51 S HN 1.230 nan 8.310 nan 0.000 0.489 52 V N 3.520 123.428 119.914 -0.010 0.000 2.487 52 V HA 0.491 4.615 4.120 0.007 0.000 0.298 52 V C -1.488 174.558 176.094 -0.079 0.000 1.028 52 V CA -0.651 61.694 62.300 0.075 0.000 0.860 52 V CB 0.907 32.796 31.823 0.110 0.000 0.991 52 V HN 0.837 nan 8.190 nan 0.000 0.427 53 Y N 1.539 121.910 120.300 0.118 0.000 2.487 53 Y HA 0.593 5.147 4.550 0.006 0.000 0.337 53 Y C 0.767 176.707 175.900 0.066 0.000 1.076 53 Y CA -0.498 57.658 58.100 0.093 0.000 1.115 53 Y CB 2.038 40.567 38.460 0.114 0.000 1.235 53 Y HN 0.597 nan 8.280 nan 0.000 0.468 54 S N 0.499 116.326 115.700 0.212 0.000 2.614 54 S HA 0.814 5.288 4.470 0.007 0.000 0.265 54 S C 0.012 174.698 174.600 0.144 0.000 1.303 54 S CA 0.335 58.617 58.200 0.137 0.000 1.000 54 S CB 0.484 63.746 63.200 0.104 0.000 0.935 54 S HN 1.053 nan 8.310 nan 0.000 0.551 55 G N 0.919 109.784 108.800 0.108 0.000 2.451 55 G HA2 0.504 4.468 3.960 0.007 0.000 0.292 55 G HA3 0.504 4.468 3.960 0.007 0.000 0.292 55 G C -1.533 173.438 174.900 0.118 0.000 1.427 55 G CA -0.439 44.729 45.100 0.112 0.000 0.792 55 G HN 1.145 nan 8.290 nan 0.000 0.498 56 I N -2.274 118.387 120.570 0.152 0.000 2.619 56 I HA 0.695 4.869 4.170 0.007 0.000 0.292 56 I C -0.255 176.006 176.117 0.239 0.000 1.100 56 I CA -1.220 60.175 61.300 0.159 0.000 1.043 56 I CB 2.535 40.595 38.000 0.101 0.000 1.239 56 I HN 0.516 nan 8.210 nan 0.000 0.420 57 R N 4.464 125.118 120.500 0.256 0.000 2.309 57 R HA 0.281 4.625 4.340 0.007 0.000 0.331 57 R C 0.460 176.773 176.300 0.022 0.000 1.116 57 R CA -0.183 56.029 56.100 0.187 0.000 0.970 57 R CB 0.949 31.382 30.300 0.221 0.000 1.024 57 R HN 0.837 nan 8.270 nan 0.000 0.472 58 V N 3.190 123.079 119.914 -0.042 0.000 2.313 58 V HA -0.359 3.765 4.120 0.007 0.000 0.253 58 V C 2.401 178.469 176.094 -0.043 0.000 1.070 58 V CA 2.352 64.627 62.300 -0.041 0.000 1.057 58 V CB -0.732 31.050 31.823 -0.070 0.000 0.653 58 V HN 0.888 nan 8.190 nan 0.000 0.450 59 S N 0.611 116.266 115.700 -0.075 0.000 2.400 59 S HA -0.271 4.202 4.470 0.007 0.000 0.234 59 S C 1.377 175.968 174.600 -0.015 0.000 1.049 59 S CA 2.196 60.365 58.200 -0.051 0.000 1.039 59 S CB -0.329 62.833 63.200 -0.063 0.000 0.856 59 S HN 0.954 nan 8.310 nan 0.000 0.465 60 D N -2.031 118.371 120.400 0.003 0.000 2.682 60 D HA 0.085 4.728 4.640 0.007 0.000 0.291 60 D C -0.136 176.181 176.300 0.029 0.000 1.585 60 D CA -0.040 53.970 54.000 0.017 0.000 0.845 60 D CB -1.139 39.674 40.800 0.022 0.000 1.323 60 D HN 0.362 nan 8.370 nan 0.000 0.438 61 N N 0.421 119.142 118.700 0.035 0.000 2.828 61 N HA -0.192 4.552 4.740 0.007 0.000 0.248 61 N C 0.079 175.625 175.510 0.060 0.000 1.044 61 N CA 0.419 53.496 53.050 0.046 0.000 0.851 61 N CB -1.411 37.096 38.487 0.034 0.000 1.136 61 N HN 0.383 nan 8.380 nan 0.000 0.572 62 L N 3.177 124.443 121.223 0.072 0.000 2.513 62 L HA 0.205 4.549 4.340 0.007 0.000 0.272 62 L C -1.675 175.252 176.870 0.095 0.000 1.187 62 L CA -0.717 54.170 54.840 0.079 0.000 0.895 62 L CB 0.151 42.264 42.059 0.091 0.000 1.147 62 L HN -0.024 nan 8.230 nan 0.000 0.483 63 P HA 0.182 nan 4.420 nan 0.000 0.276 63 P C -0.993 176.350 177.300 0.071 0.000 1.235 63 P CA -0.070 63.073 63.100 0.072 0.000 0.772 63 P CB 1.149 32.881 31.700 0.053 0.000 0.871 64 V N 0.195 120.151 119.914 0.071 0.000 3.156 64 V HA 0.976 5.100 4.120 0.007 0.000 0.311 64 V C -1.063 175.045 176.094 0.022 0.000 1.208 64 V CA -1.547 60.773 62.300 0.035 0.000 1.063 64 V CB 1.647 33.468 31.823 -0.003 0.000 1.098 64 V HN 0.612 nan 8.190 nan 0.000 0.452 65 A N 1.522 124.339 122.820 -0.004 0.000 2.343 65 A HA 0.876 5.200 4.320 0.007 0.000 0.308 65 A C -0.791 176.789 177.584 -0.007 0.000 1.092 65 A CA -0.592 51.458 52.037 0.021 0.000 0.751 65 A CB 0.856 19.872 19.000 0.027 0.000 1.203 65 A HN 0.878 nan 8.150 nan 0.000 0.452 66 I N 2.335 122.932 120.570 0.046 0.000 2.330 66 I HA 0.312 4.485 4.170 0.007 0.000 0.289 66 I C 0.169 176.341 176.117 0.093 0.000 1.001 66 I CA -0.310 60.995 61.300 0.009 0.000 1.193 66 I CB 1.538 39.551 38.000 0.021 0.000 1.345 66 I HN 0.638 nan 8.210 nan 0.000 0.461 67 K N 6.157 126.554 120.400 -0.004 0.000 2.235 67 K HA 0.402 4.726 4.320 0.007 0.000 0.266 67 K C -0.861 175.708 176.600 -0.052 0.000 0.980 67 K CA -0.562 55.759 56.287 0.058 0.000 0.849 67 K CB 0.825 33.364 32.500 0.065 0.000 1.098 67 K HN 0.548 nan 8.250 nan 0.000 0.445 68 H N 2.362 121.540 119.070 0.179 0.000 2.457 68 H HA 0.398 4.957 4.556 0.006 0.000 0.335 68 H C -0.951 174.447 175.328 0.117 0.000 1.115 68 H CA -0.742 55.403 56.048 0.160 0.000 1.219 68 H CB 1.879 31.748 29.762 0.178 0.000 1.471 68 H HN 0.209 nan 8.280 nan 0.000 0.491 69 V N 3.429 123.475 119.914 0.219 0.000 2.567 69 V HA 0.079 4.203 4.120 0.007 0.000 0.298 69 V C 0.050 176.240 176.094 0.159 0.000 1.047 69 V CA -0.904 61.482 62.300 0.143 0.000 0.880 69 V CB 2.059 33.934 31.823 0.086 0.000 1.009 69 V HN 0.740 nan 8.190 nan 0.000 0.429 70 E N 3.067 123.332 120.200 0.108 0.000 2.360 70 E HA 0.165 4.519 4.350 0.007 0.000 0.269 70 E C 0.471 177.150 176.600 0.131 0.000 1.022 70 E CA -0.234 56.231 56.400 0.108 0.000 0.887 70 E CB 1.396 31.138 29.700 0.070 0.000 0.990 70 E HN 0.532 nan 8.360 nan 0.000 0.426 71 K N 2.109 122.624 120.400 0.192 0.000 2.097 71 K HA -0.152 4.171 4.320 0.007 0.000 0.206 71 K C 1.033 177.806 176.600 0.289 0.000 1.049 71 K CA 1.130 57.602 56.287 0.307 0.000 0.933 71 K CB 0.065 32.820 32.500 0.425 0.000 0.717 71 K HN 0.394 nan 8.250 nan 0.000 0.442 72 D N 0.614 121.132 120.400 0.196 0.000 2.265 72 D HA -0.130 4.514 4.640 0.007 0.000 0.208 72 D C 1.429 177.807 176.300 0.130 0.000 0.977 72 D CA 1.096 55.192 54.000 0.160 0.000 0.871 72 D CB 0.012 40.873 40.800 0.103 0.000 0.925 72 D HN 0.194 nan 8.370 nan 0.000 0.485 73 R N -0.383 120.173 120.500 0.094 0.000 2.334 73 R HA 0.269 4.613 4.340 0.007 0.000 0.216 73 R C 0.572 176.877 176.300 0.008 0.000 0.905 73 R CA -0.159 55.967 56.100 0.044 0.000 1.064 73 R CB 0.712 31.018 30.300 0.010 0.000 1.046 73 R HN 0.148 nan 8.270 nan 0.000 0.508 74 I N 0.603 121.166 120.570 -0.011 0.000 2.529 74 I HA -0.025 4.148 4.170 0.007 0.000 0.284 74 I C 0.846 176.942 176.117 -0.034 0.000 1.082 74 I CA 0.326 61.514 61.300 -0.187 0.000 1.406 74 I CB 1.756 39.361 38.000 -0.659 0.000 1.405 74 I HN 0.049 nan 8.210 nan 0.000 0.548 75 S N 2.234 117.886 115.700 -0.080 0.000 2.545 75 S HA 0.105 4.579 4.470 0.007 0.000 0.232 75 S C -0.138 174.511 174.600 0.081 0.000 1.070 75 S CA 0.041 58.266 58.200 0.042 0.000 0.923 75 S CB 0.258 63.463 63.200 0.008 0.000 0.806 75 S HN 0.619 nan 8.310 nan 0.000 0.506 76 D N 0.264 120.627 120.400 -0.062 0.000 2.391 76 D HA 0.475 5.119 4.640 0.007 0.000 0.245 76 D C -1.416 174.813 176.300 -0.118 0.000 1.069 76 D CA -0.277 53.723 54.000 -0.000 0.000 0.831 76 D CB 0.870 41.645 40.800 -0.041 0.000 1.204 76 D HN 0.150 nan 8.370 nan 0.000 0.503 77 W N 1.210 122.472 121.300 -0.063 0.000 2.627 77 W HA 0.684 5.347 4.660 0.006 0.000 0.339 77 W C 0.676 177.138 176.519 -0.094 0.000 1.058 77 W CA -0.732 56.558 57.345 -0.093 0.000 1.223 77 W CB 1.842 31.268 29.460 -0.056 0.000 1.389 77 W HN 0.352 nan 8.180 nan 0.000 0.541 78 G N -0.291 108.555 108.800 0.077 0.000 3.013 78 G HA2 0.682 4.646 3.960 0.007 0.000 0.278 78 G HA3 0.682 4.646 3.960 0.007 0.000 0.278 78 G C -1.098 173.811 174.900 0.014 0.000 1.353 78 G CA -0.415 44.689 45.100 0.008 0.000 1.043 78 G HN 0.557 nan 8.290 nan 0.000 0.523 85 R N 1.225 121.820 120.500 0.159 0.000 2.594 85 R HA 0.775 5.119 4.340 0.007 0.000 0.272 85 R C 0.383 176.860 176.300 0.295 0.000 1.074 85 R CA -0.682 55.550 56.100 0.220 0.000 1.105 85 R CB 0.952 31.371 30.300 0.198 0.000 1.008 85 R HN 0.775 nan 8.270 nan 0.000 0.472 86 V N -1.699 118.285 119.914 0.116 0.000 3.258 86 V HA 0.539 4.663 4.120 0.007 0.000 0.299 86 V C -2.733 172.988 176.094 -0.622 0.000 1.376 86 V CA -2.598 59.442 62.300 -0.433 0.000 1.063 86 V CB 2.078 33.476 31.823 -0.708 0.000 1.103 86 V HN 0.652 nan 8.190 nan 0.000 0.451 87 P HA 0.170 nan 4.420 nan 0.000 0.271 87 P C 0.894 177.875 177.300 -0.531 0.000 1.216 87 P CA -0.125 62.481 63.100 -0.824 0.000 0.776 87 P CB 0.878 32.102 31.700 -0.795 0.000 0.881 88 M N 2.445 121.812 119.600 -0.389 0.000 2.124 88 M HA -0.240 4.244 4.480 0.007 0.000 0.253 88 M C 1.760 177.907 176.300 -0.256 0.000 1.077 88 M CA 2.208 57.353 55.300 -0.257 0.000 1.085 88 M CB -1.485 31.003 32.600 -0.186 0.000 1.320 88 M HN 0.487 nan 8.290 nan 0.000 0.404 89 E N -0.882 119.164 120.200 -0.257 0.000 2.108 89 E HA -0.233 4.121 4.350 0.007 0.000 0.203 89 E C 1.909 178.330 176.600 -0.299 0.000 1.022 89 E CA 1.944 58.212 56.400 -0.220 0.000 0.823 89 E CB -0.427 29.159 29.700 -0.190 0.000 0.744 89 E HN 0.384 nan 8.360 nan 0.000 0.456 90 V N 0.844 120.515 119.914 -0.405 0.000 2.307 90 V HA -0.226 3.898 4.120 0.007 0.000 0.245 90 V C 2.344 178.199 176.094 -0.398 0.000 1.045 90 V CA 1.431 63.432 62.300 -0.499 0.000 1.024 90 V CB -0.430 30.877 31.823 -0.860 0.000 0.651 90 V HN 0.131 nan 8.190 nan 0.000 0.449 91 V N -0.033 119.675 119.914 -0.344 0.000 2.261 91 V HA -0.246 3.878 4.120 0.007 0.000 0.246 91 V C 2.337 178.309 176.094 -0.204 0.000 1.047 91 V CA 2.044 64.201 62.300 -0.238 0.000 1.015 91 V CB -0.595 31.119 31.823 -0.183 0.000 0.642 91 V HN 0.421 nan 8.190 nan 0.000 0.446 92 L N -0.636 120.462 121.223 -0.209 0.000 1.989 92 L HA -0.220 4.124 4.340 0.007 0.000 0.211 92 L C 2.471 179.142 176.870 -0.331 0.000 1.071 92 L CA 1.683 56.394 54.840 -0.214 0.000 0.749 92 L CB -0.717 41.248 42.059 -0.156 0.000 0.890 92 L HN 0.277 nan 8.230 nan 0.000 0.431 93 L N -0.349 120.624 121.223 -0.416 0.000 2.127 93 L HA -0.222 4.122 4.340 0.007 0.000 0.211 93 L C 2.627 179.346 176.870 -0.251 0.000 1.089 93 L CA 1.296 55.880 54.840 -0.427 0.000 0.757 93 L CB -0.425 41.411 42.059 -0.371 0.000 0.899 93 L HN 0.259 nan 8.230 nan 0.000 0.434 94 K N -0.071 120.208 120.400 -0.202 0.000 2.211 94 K HA -0.131 4.193 4.320 0.007 0.000 0.203 94 K C 2.039 178.575 176.600 -0.107 0.000 1.050 94 K CA 0.948 57.161 56.287 -0.125 0.000 0.945 94 K CB 0.093 32.529 32.500 -0.107 0.000 0.732 94 K HN 0.309 nan 8.250 nan 0.000 0.451 95 K N 0.347 120.668 120.400 -0.132 0.000 2.167 95 K HA -0.074 4.250 4.320 0.007 0.000 0.203 95 K C 2.132 178.661 176.600 -0.119 0.000 1.052 95 K CA 1.282 57.502 56.287 -0.111 0.000 0.956 95 K CB 0.131 32.565 32.500 -0.109 0.000 0.735 95 K HN 0.068 nan 8.250 nan 0.000 0.451 96 V N -2.078 117.749 119.914 -0.146 0.000 2.423 96 V HA -0.039 4.085 4.120 0.007 0.000 0.233 96 V C 1.876 177.990 176.094 0.032 0.000 1.067 96 V CA 0.793 63.031 62.300 -0.104 0.000 1.073 96 V CB -0.728 31.014 31.823 -0.135 0.000 0.715 96 V HN 0.059 nan 8.190 nan 0.000 0.485 97 S N 0.533 116.213 115.700 -0.033 0.000 2.331 97 S HA -0.380 4.094 4.470 0.007 0.000 0.358 97 S C 1.350 175.971 174.600 0.034 0.000 1.150 97 S CA 2.555 60.750 58.200 -0.008 0.000 1.766 97 S CB -1.281 61.890 63.200 -0.048 0.000 1.490 97 S HN 1.041 nan 8.310 nan 0.000 0.490 98 S N 1.551 117.256 115.700 0.008 0.000 3.799 98 S HA 0.274 4.748 4.470 0.007 0.000 0.454 98 S C 0.474 175.075 174.600 0.002 0.000 1.130 98 S CA 0.876 59.074 58.200 -0.003 0.000 0.966 98 S CB -1.406 61.786 63.200 -0.012 0.000 0.680 98 S HN 1.662 nan 8.310 nan 0.000 0.496 99 G N 4.293 113.058 108.800 -0.058 0.000 2.707 99 G HA2 -0.170 3.794 3.960 0.007 0.000 0.686 99 G HA3 -0.170 3.794 3.960 0.007 0.000 0.686 99 G C -0.352 174.537 174.900 -0.018 0.000 1.315 99 G CA -0.517 44.502 45.100 -0.136 0.000 0.832 99 G HN 0.766 nan 8.290 nan 0.000 0.573 100 F N 0.465 120.376 119.950 -0.065 0.000 2.450 100 F HA 0.592 5.123 4.527 0.006 0.000 0.339 100 F C 1.241 176.936 175.800 -0.176 0.000 1.146 100 F CA 0.889 58.836 58.000 -0.088 0.000 1.267 100 F CB 1.582 40.542 39.000 -0.066 0.000 1.178 100 F HN 0.824 nan 8.300 nan 0.000 0.585 101 S N -0.107 115.611 115.700 0.029 0.000 2.690 101 S HA 0.329 4.803 4.470 0.007 0.000 0.264 101 S C -0.113 174.431 174.600 -0.093 0.000 1.040 101 S CA -0.181 57.928 58.200 -0.153 0.000 0.869 101 S CB 0.461 63.412 63.200 -0.414 0.000 1.132 101 S HN 0.850 nan 8.310 nan 0.000 0.474 102 G N 0.860 109.597 108.800 -0.106 0.000 3.591 102 G HA2 0.462 4.426 3.960 0.007 0.000 0.282 102 G HA3 0.462 4.426 3.960 0.007 0.000 0.282 102 G C 0.006 174.897 174.900 -0.016 0.000 1.238 102 G CA 0.469 45.530 45.100 -0.065 0.000 0.993 102 G HN 1.249 nan 8.290 nan 0.000 0.542 103 V N -1.951 117.974 119.914 0.019 0.000 2.540 103 V HA 0.543 4.666 4.120 0.007 0.000 0.302 103 V C 0.148 176.273 176.094 0.052 0.000 1.035 103 V CA -1.751 60.606 62.300 0.095 0.000 0.873 103 V CB 1.811 33.725 31.823 0.153 0.000 0.992 103 V HN -0.017 nan 8.190 nan 0.000 0.428 104 I N 4.152 124.768 120.570 0.076 0.000 2.845 104 I HA 0.128 4.302 4.170 0.007 0.000 0.296 104 I C 1.073 177.187 176.117 -0.005 0.000 1.216 104 I CA 0.756 62.077 61.300 0.036 0.000 1.438 104 I CB 0.231 38.263 38.000 0.053 0.000 1.342 104 I HN 0.781 nan 8.210 nan 0.000 0.577 105 R N 5.407 125.905 120.500 -0.003 0.000 2.404 105 R HA 0.381 4.725 4.340 0.007 0.000 0.291 105 R C -0.557 175.730 176.300 -0.021 0.000 1.025 105 R CA -1.058 55.033 56.100 -0.015 0.000 0.991 105 R CB 1.098 31.408 30.300 0.016 0.000 1.053 105 R HN 0.306 nan 8.270 nan 0.000 0.479 106 L N 3.875 125.075 121.223 -0.038 0.000 2.268 106 L HA 0.092 4.436 4.340 0.007 0.000 0.289 106 L C 0.417 177.297 176.870 0.017 0.000 1.064 106 L CA 0.042 54.869 54.840 -0.022 0.000 0.824 106 L CB 0.676 42.705 42.059 -0.050 0.000 1.202 106 L HN 0.613 nan 8.230 nan 0.000 0.433 107 L N 3.182 124.421 121.223 0.027 0.000 2.072 107 L HA 0.215 4.559 4.340 0.007 0.000 0.205 107 L C 0.497 177.396 176.870 0.050 0.000 1.079 107 L CA 1.039 55.908 54.840 0.049 0.000 0.752 107 L CB -0.795 41.305 42.059 0.068 0.000 0.906 107 L HN 0.848 nan 8.230 nan 0.000 0.436 108 D N -2.716 117.707 120.400 0.038 0.000 2.807 108 D HA 0.270 4.914 4.640 0.007 0.000 0.279 108 D C -1.919 174.363 176.300 -0.030 0.000 1.247 108 D CA -0.593 53.379 54.000 -0.047 0.000 0.749 108 D CB 0.733 41.453 40.800 -0.133 0.000 1.264 108 D HN -0.040 nan 8.370 nan 0.000 0.421 109 W N 1.305 122.362 121.300 -0.405 0.000 3.167 109 W HA 0.735 5.399 4.660 0.007 0.000 0.324 109 W C -2.002 174.213 176.519 -0.505 0.000 1.230 109 W CA -1.152 56.012 57.345 -0.302 0.000 1.184 109 W CB 0.143 29.539 29.460 -0.107 0.000 1.414 109 W HN 0.281 nan 8.180 nan 0.000 0.551 110 F N 1.398 121.473 119.950 0.208 0.000 2.576 110 F HA 0.383 4.914 4.527 0.006 0.000 0.313 110 F C 0.046 175.995 175.800 0.249 0.000 1.078 110 F CA -1.078 56.948 58.000 0.043 0.000 0.921 110 F CB 2.475 41.482 39.000 0.012 0.000 1.232 110 F HN 0.396 nan 8.300 nan 0.000 0.459 111 E N 3.214 123.590 120.200 0.293 0.000 2.179 111 E HA 0.588 4.942 4.350 0.007 0.000 0.275 111 E C -0.981 175.585 176.600 -0.055 0.000 0.945 111 E CA -0.666 55.748 56.400 0.022 0.000 0.792 111 E CB 1.169 30.904 29.700 0.059 0.000 1.125 111 E HN 0.625 nan 8.360 nan 0.000 0.397 112 R N 3.616 124.011 120.500 -0.176 0.000 2.854 112 R HA 0.279 4.622 4.340 0.007 0.000 0.271 112 R C -2.056 174.178 176.300 -0.110 0.000 0.994 112 R CA -2.079 53.972 56.100 -0.082 0.000 0.945 112 R CB 1.015 31.305 30.300 -0.017 0.000 1.194 112 R HN 0.393 nan 8.270 nan 0.000 0.476 113 P HA -0.236 nan 4.420 nan 0.000 0.219 113 P C 0.064 177.350 177.300 -0.024 0.000 1.161 113 P CA 1.669 64.751 63.100 -0.031 0.000 0.909 113 P CB 0.199 31.891 31.700 -0.013 0.000 0.793 114 D N -2.016 118.377 120.400 -0.012 0.000 2.501 114 D HA 0.163 4.807 4.640 0.007 0.000 0.224 114 D C 0.302 176.624 176.300 0.037 0.000 1.202 114 D CA 0.343 54.357 54.000 0.023 0.000 0.829 114 D CB 0.538 41.358 40.800 0.033 0.000 1.023 114 D HN 0.256 nan 8.370 nan 0.000 0.499 115 S N -1.001 114.683 115.700 -0.027 0.000 2.643 115 S HA 0.561 5.035 4.470 0.007 0.000 0.266 115 S C -1.331 173.204 174.600 -0.108 0.000 1.130 115 S CA -0.916 57.304 58.200 0.033 0.000 0.817 115 S CB 1.282 64.558 63.200 0.126 0.000 1.107 115 S HN -0.081 nan 8.310 nan 0.000 0.471 116 F N 0.198 120.228 119.950 0.133 0.000 2.522 116 F HA 0.755 5.285 4.527 0.005 0.000 0.324 116 F C -0.380 175.496 175.800 0.127 0.000 1.077 116 F CA -0.770 57.328 58.000 0.164 0.000 0.944 116 F CB 2.336 41.397 39.000 0.102 0.000 1.175 116 F HN 0.511 nan 8.300 nan 0.000 0.468 117 V N 4.253 124.380 119.914 0.355 0.000 2.444 117 V HA 0.436 4.560 4.120 0.007 0.000 0.294 117 V C -0.838 175.396 176.094 0.233 0.000 1.022 117 V CA -0.655 61.727 62.300 0.136 0.000 0.850 117 V CB 1.533 33.398 31.823 0.070 0.000 0.992 117 V HN 0.416 nan 8.190 nan 0.000 0.426 118 L N 5.859 127.138 121.223 0.093 0.000 2.307 118 L HA 0.551 4.895 4.340 0.007 0.000 0.284 118 L C -0.256 176.618 176.870 0.007 0.000 1.023 118 L CA -0.247 54.649 54.840 0.093 0.000 0.810 118 L CB 1.631 43.712 42.059 0.037 0.000 1.231 118 L HN 0.379 nan 8.230 nan 0.000 0.423 119 I N 5.032 125.598 120.570 -0.006 0.000 2.306 119 I HA 0.298 4.472 4.170 0.007 0.000 0.288 119 I C -0.392 175.690 176.117 -0.057 0.000 1.036 119 I CA -0.416 60.811 61.300 -0.122 0.000 1.221 119 I CB 0.774 38.638 38.000 -0.226 0.000 1.385 119 I HN 0.255 nan 8.210 nan 0.000 0.472 120 L N 5.464 126.658 121.223 -0.047 0.000 2.344 120 L HA 0.421 4.765 4.340 0.007 0.000 0.272 120 L C 0.801 177.666 176.870 -0.007 0.000 1.035 120 L CA -0.635 54.195 54.840 -0.017 0.000 0.807 120 L CB 1.245 43.301 42.059 -0.004 0.000 1.237 120 L HN 0.619 nan 8.230 nan 0.000 0.442 121 E N 1.976 122.181 120.200 0.008 0.000 2.392 121 E HA 0.315 4.669 4.350 0.007 0.000 0.259 121 E C -0.533 176.078 176.600 0.017 0.000 1.108 121 E CA -0.559 55.853 56.400 0.020 0.000 0.916 121 E CB 1.169 30.883 29.700 0.023 0.000 0.989 121 E HN 0.523 nan 8.360 nan 0.000 0.432 122 R N 2.606 123.120 120.500 0.024 0.000 2.518 122 R HA 0.336 4.679 4.340 0.007 0.000 0.296 122 R C -2.692 173.622 176.300 0.023 0.000 1.080 122 R CA -1.891 54.223 56.100 0.024 0.000 0.922 122 R CB 1.750 32.069 30.300 0.033 0.000 1.184 122 R HN 0.514 nan 8.270 nan 0.000 0.445 123 P HA 0.240 nan 4.420 nan 0.000 0.294 123 P C -1.516 175.795 177.300 0.019 0.000 1.294 123 P CA -0.411 62.696 63.100 0.011 0.000 0.827 123 P CB 1.857 33.554 31.700 -0.004 0.000 0.992 124 E N 3.975 124.188 120.200 0.023 0.000 2.256 124 E HA 0.504 4.858 4.350 0.007 0.000 0.268 124 E C -2.542 174.075 176.600 0.028 0.000 0.877 124 E CA -2.122 54.295 56.400 0.029 0.000 0.757 124 E CB 1.308 31.027 29.700 0.032 0.000 1.183 124 E HN 0.260 nan 8.360 nan 0.000 0.418 125 P HA 0.320 nan 4.420 nan 0.000 0.277 125 P C -1.104 176.223 177.300 0.045 0.000 1.240 125 P CA -0.602 62.525 63.100 0.044 0.000 0.798 125 P CB 1.380 33.112 31.700 0.053 0.000 0.979 126 V N 0.839 120.782 119.914 0.048 0.000 3.147 126 V HA 0.524 4.648 4.120 0.007 0.000 0.306 126 V C -1.554 174.576 176.094 0.060 0.000 1.209 126 V CA -0.472 61.851 62.300 0.040 0.000 1.023 126 V CB 2.313 34.148 31.823 0.020 0.000 1.059 126 V HN 0.803 nan 8.190 nan 0.000 0.435 127 Q N 1.920 121.755 119.800 0.057 0.000 2.386 127 Q HA 0.388 4.732 4.340 0.007 0.000 0.274 127 Q C -1.998 174.039 176.000 0.063 0.000 1.011 127 Q CA -0.704 55.156 55.803 0.095 0.000 0.867 127 Q CB 2.128 30.974 28.738 0.180 0.000 1.409 127 Q HN 1.001 nan 8.270 nan 0.000 0.395 128 D N 1.970 122.419 120.400 0.082 0.000 2.313 128 D HA 0.041 4.685 4.640 0.007 0.000 0.247 128 D C 0.902 177.273 176.300 0.117 0.000 1.094 128 D CA -0.568 53.466 54.000 0.057 0.000 0.925 128 D CB 0.895 41.729 40.800 0.056 0.000 1.188 128 D HN 0.495 nan 8.370 nan 0.000 0.430 129 L N 1.415 122.672 121.223 0.057 0.000 2.189 129 L HA -0.063 4.281 4.340 0.007 0.000 0.214 129 L C 1.724 178.732 176.870 0.229 0.000 1.097 129 L CA 1.523 56.427 54.840 0.107 0.000 0.764 129 L CB -0.931 41.148 42.059 0.033 0.000 0.900 129 L HN 0.623 nan 8.230 nan 0.000 0.436 130 F N 0.326 120.326 119.950 0.083 0.000 2.051 130 F HA -0.235 4.296 4.527 0.007 0.000 0.296 130 F C 2.262 178.129 175.800 0.112 0.000 1.122 130 F CA 2.096 60.150 58.000 0.090 0.000 1.201 130 F CB -0.339 38.689 39.000 0.047 0.000 0.978 130 F HN 0.178 nan 8.300 nan 0.000 0.472 131 D N -0.141 120.437 120.400 0.298 0.000 2.144 131 D HA -0.222 4.422 4.640 0.007 0.000 0.199 131 D C 2.122 178.485 176.300 0.106 0.000 0.984 131 D CA 1.346 55.449 54.000 0.172 0.000 0.834 131 D CB -0.778 40.146 40.800 0.208 0.000 0.955 131 D HN 0.354 nan 8.370 nan 0.000 0.465 132 F N 1.494 121.467 119.950 0.037 0.000 2.069 132 F HA -0.153 4.378 4.527 0.006 0.000 0.298 132 F C 2.275 178.079 175.800 0.007 0.000 1.113 132 F CA 1.259 59.288 58.000 0.047 0.000 1.214 132 F CB -0.202 38.858 39.000 0.101 0.000 0.978 132 F HN -0.156 nan 8.300 nan 0.000 0.474 133 I N -0.545 120.144 120.570 0.198 0.000 2.286 133 I HA -0.295 3.878 4.170 0.007 0.000 0.248 133 I C 2.125 178.163 176.117 -0.131 0.000 1.115 133 I CA 1.657 62.982 61.300 0.041 0.000 1.392 133 I CB -0.831 37.194 38.000 0.042 0.000 1.065 133 I HN 0.148 nan 8.210 nan 0.000 0.418 134 T N -0.257 114.162 114.554 -0.225 0.000 2.881 134 T HA -0.196 4.158 4.350 0.007 0.000 0.270 134 T C 1.733 176.341 174.700 -0.153 0.000 1.068 134 T CA 1.300 63.253 62.100 -0.244 0.000 1.131 134 T CB -0.123 68.557 68.868 -0.313 0.000 0.871 134 T HN 0.361 nan 8.240 nan 0.000 0.479 135 E N 0.796 120.901 120.200 -0.157 0.000 2.021 135 E HA 0.041 4.395 4.350 0.007 0.000 0.189 135 E C 2.290 178.779 176.600 -0.185 0.000 0.980 135 E CA 0.720 57.023 56.400 -0.162 0.000 0.803 135 E CB 0.171 29.752 29.700 -0.199 0.000 0.766 135 E HN 0.300 nan 8.360 nan 0.000 0.449 136 R N -0.287 120.054 120.500 -0.264 0.000 2.300 136 R HA 0.232 4.576 4.340 0.007 0.000 0.199 136 R C 0.957 177.176 176.300 -0.136 0.000 0.920 136 R CA 0.317 56.283 56.100 -0.223 0.000 1.046 136 R CB 0.736 30.835 30.300 -0.335 0.000 0.984 136 R HN 0.244 nan 8.270 nan 0.000 0.493 137 G N 1.411 110.140 108.800 -0.118 0.000 2.562 137 G HA2 -0.331 3.633 3.960 0.007 0.000 0.250 137 G HA3 -0.331 3.633 3.960 0.007 0.000 0.250 137 G C -0.223 174.641 174.900 -0.060 0.000 1.269 137 G CA -0.401 44.650 45.100 -0.082 0.000 0.919 137 G HN 0.453 nan 8.290 nan 0.000 0.574 138 A N -0.292 122.493 122.820 -0.057 0.000 2.567 138 A HA 0.465 4.789 4.320 0.007 0.000 0.240 138 A C 0.912 178.473 177.584 -0.039 0.000 1.053 138 A CA 0.758 52.761 52.037 -0.055 0.000 0.755 138 A CB -0.337 18.619 19.000 -0.072 0.000 0.978 138 A HN 1.233 nan 8.150 nan 0.000 0.507 139 L N 2.627 123.838 121.223 -0.020 0.000 2.375 139 L HA 0.216 4.560 4.340 0.007 0.000 0.271 139 L C 0.857 177.691 176.870 -0.060 0.000 1.107 139 L CA -0.404 54.421 54.840 -0.024 0.000 0.806 139 L CB 0.642 42.702 42.059 0.002 0.000 1.146 139 L HN 0.766 nan 8.230 nan 0.000 0.447 140 Q N 1.204 120.946 119.800 -0.097 0.000 2.392 140 Q HA -0.013 4.331 4.340 0.007 0.000 0.262 140 Q C 0.742 176.701 176.000 -0.069 0.000 1.003 140 Q CA -0.021 55.737 55.803 -0.075 0.000 0.888 140 Q CB 1.003 29.701 28.738 -0.067 0.000 1.260 140 Q HN 0.528 nan 8.270 nan 0.000 0.435 141 E N 1.591 121.805 120.200 0.023 0.000 2.160 141 E HA -0.294 4.060 4.350 0.007 0.000 0.195 141 E C 1.591 178.194 176.600 0.006 0.000 0.991 141 E CA 1.312 57.804 56.400 0.154 0.000 0.810 141 E CB 0.123 29.998 29.700 0.292 0.000 0.742 141 E HN 0.655 nan 8.360 nan 0.000 0.466 142 E N 0.754 120.903 120.200 -0.085 0.000 2.077 142 E HA -0.221 4.133 4.350 0.007 0.000 0.193 142 E C 2.133 178.585 176.600 -0.247 0.000 0.989 142 E CA 0.789 57.101 56.400 -0.146 0.000 0.800 142 E CB 0.016 29.698 29.700 -0.030 0.000 0.746 142 E HN 0.143 nan 8.360 nan 0.000 0.452 143 L N 0.700 121.659 121.223 -0.441 0.000 2.072 143 L HA 0.058 4.402 4.340 0.007 0.000 0.205 143 L C 2.273 178.827 176.870 -0.526 0.000 1.079 143 L CA 1.982 56.396 54.840 -0.710 0.000 0.752 143 L CB -0.655 40.773 42.059 -1.053 0.000 0.906 143 L HN 0.178 nan 8.230 nan 0.000 0.436 144 A N -0.157 122.528 122.820 -0.225 0.000 1.933 144 A HA -0.260 4.064 4.320 0.007 0.000 0.218 144 A C 2.519 180.240 177.584 0.228 0.000 1.175 144 A CA 1.841 53.916 52.037 0.062 0.000 0.628 144 A CB -0.649 18.472 19.000 0.201 0.000 0.814 144 A HN 0.532 nan 8.150 nan 0.000 0.444 145 R N -0.443 120.066 120.500 0.014 0.000 2.073 145 R HA -0.119 4.225 4.340 0.007 0.000 0.234 145 R C 2.490 178.834 176.300 0.074 0.000 1.134 145 R CA 1.924 57.914 56.100 -0.182 0.000 0.952 145 R CB -0.461 29.464 30.300 -0.625 0.000 0.850 145 R HN 0.466 nan 8.270 nan 0.000 0.433 146 S N -0.373 115.324 115.700 -0.005 0.000 2.356 146 S HA -0.133 4.341 4.470 0.007 0.000 0.223 146 S C 1.830 176.644 174.600 0.357 0.000 1.032 146 S CA 1.301 59.562 58.200 0.101 0.000 1.005 146 S CB -0.392 62.813 63.200 0.009 0.000 0.867 146 S HN 0.467 nan 8.310 nan 0.000 0.449 147 F N -0.050 119.957 119.950 0.095 0.000 2.051 147 F HA -0.063 4.468 4.527 0.007 0.000 0.296 147 F C 2.223 178.133 175.800 0.183 0.000 1.122 147 F CA 1.135 59.190 58.000 0.091 0.000 1.201 147 F CB -0.500 38.526 39.000 0.043 0.000 0.978 147 F HN 0.273 nan 8.300 nan 0.000 0.472 148 F N 0.676 120.829 119.950 0.339 0.000 2.120 148 F HA -0.314 4.216 4.527 0.006 0.000 0.300 148 F C 2.363 178.309 175.800 0.243 0.000 1.095 148 F CA 1.598 59.760 58.000 0.270 0.000 1.249 148 F CB -0.815 38.398 39.000 0.355 0.000 0.995 148 F HN 0.151 nan 8.300 nan 0.000 0.480 149 W N 1.356 122.725 121.300 0.115 0.000 2.338 149 W HA -0.251 4.413 4.660 0.007 0.000 0.304 149 W C 2.115 178.589 176.519 -0.076 0.000 1.212 149 W CA 2.164 59.500 57.345 -0.015 0.000 1.264 149 W CB -0.698 28.778 29.460 0.027 0.000 1.142 149 W HN 0.205 nan 8.180 nan 0.000 0.512 150 Q N -0.137 119.769 119.800 0.176 0.000 2.124 150 Q HA -0.186 4.157 4.340 0.007 0.000 0.202 150 Q C 2.172 178.088 176.000 -0.141 0.000 0.977 150 Q CA 1.916 57.735 55.803 0.026 0.000 0.850 150 Q CB -0.476 28.302 28.738 0.066 0.000 0.901 150 Q HN 0.136 nan 8.270 nan 0.000 0.429 151 V N 1.075 120.892 119.914 -0.162 0.000 2.343 151 V HA -0.247 3.877 4.120 0.007 0.000 0.247 151 V C 2.234 178.123 176.094 -0.341 0.000 1.051 151 V CA 1.209 63.371 62.300 -0.229 0.000 1.036 151 V CB -0.467 31.240 31.823 -0.194 0.000 0.654 151 V HN 0.393 nan 8.190 nan 0.000 0.451 152 L N -0.122 120.818 121.223 -0.471 0.000 2.012 152 L HA -0.156 4.188 4.340 0.007 0.000 0.210 152 L C 2.736 179.304 176.870 -0.504 0.000 1.073 152 L CA 1.995 56.529 54.840 -0.510 0.000 0.748 152 L CB -1.203 40.490 42.059 -0.609 0.000 0.891 152 L HN 0.427 nan 8.230 nan 0.000 0.431 153 E N -0.340 119.563 120.200 -0.494 0.000 2.106 153 E HA -0.149 4.205 4.350 0.007 0.000 0.192 153 E C 2.205 178.648 176.600 -0.261 0.000 0.984 153 E CA 1.227 57.400 56.400 -0.379 0.000 0.806 153 E CB -0.065 29.456 29.700 -0.299 0.000 0.750 153 E HN 0.439 nan 8.360 nan 0.000 0.458 154 A N 1.108 123.789 122.820 -0.231 0.000 1.858 154 A HA -0.142 4.182 4.320 0.007 0.000 0.216 154 A C 2.631 180.117 177.584 -0.164 0.000 1.190 154 A CA 1.587 53.540 52.037 -0.141 0.000 0.617 154 A CB -0.776 18.150 19.000 -0.124 0.000 0.827 154 A HN 0.134 nan 8.150 nan 0.000 0.443 155 V N 0.055 119.773 119.914 -0.328 0.000 2.343 155 V HA -0.270 3.854 4.120 0.007 0.000 0.247 155 V C 2.621 178.254 176.094 -0.768 0.000 1.051 155 V CA 2.221 64.209 62.300 -0.520 0.000 1.036 155 V CB -0.879 30.591 31.823 -0.589 0.000 0.654 155 V HN 0.508 nan 8.190 nan 0.000 0.451 156 R N -0.773 119.280 120.500 -0.745 0.000 2.105 156 R HA -0.214 4.130 4.340 0.007 0.000 0.239 156 R C 2.346 178.473 176.300 -0.288 0.000 1.135 156 R CA 1.909 57.624 56.100 -0.642 0.000 0.967 156 R CB -0.505 29.512 30.300 -0.471 0.000 0.861 156 R HN 0.653 nan 8.270 nan 0.000 0.442 157 H N 0.108 119.020 119.070 -0.263 0.000 2.321 157 H HA -0.105 4.455 4.556 0.007 0.000 0.300 157 H C 2.005 177.287 175.328 -0.077 0.000 1.087 157 H CA 1.888 57.856 56.048 -0.134 0.000 1.319 157 H CB -0.348 29.353 29.762 -0.101 0.000 1.379 157 H HN 0.143 nan 8.280 nan 0.000 0.501 158 C N 0.337 119.570 119.300 -0.111 0.000 2.413 158 C HA -0.185 4.279 4.460 0.007 0.000 0.278 158 C C 2.584 177.592 174.990 0.029 0.000 1.224 158 C CA 1.491 60.491 59.018 -0.029 0.000 1.732 158 C CB -1.295 26.540 27.740 0.159 0.000 2.050 158 C HN 0.731 nan 8.230 nan 0.000 0.463 159 H N -0.281 118.727 119.070 -0.104 0.000 2.387 159 H HA -0.105 4.455 4.556 0.007 0.000 0.299 159 H C 1.465 176.744 175.328 -0.081 0.000 1.099 159 H CA 0.561 56.569 56.048 -0.066 0.000 1.315 159 H CB -0.241 29.476 29.762 -0.076 0.000 1.380 159 H HN 0.518 nan 8.280 nan 0.000 0.513 163 V N 1.446 121.387 119.914 0.045 0.000 2.483 163 V HA 0.728 4.852 4.120 0.007 0.000 0.295 163 V C -0.532 175.682 176.094 0.200 0.000 1.035 163 V CA -0.856 61.505 62.300 0.101 0.000 0.896 163 V CB 1.896 33.776 31.823 0.095 0.000 0.986 163 V HN 0.204 nan 8.190 nan 0.000 0.447 164 L N 3.710 125.029 121.223 0.160 0.000 2.319 164 L HA 0.483 4.827 4.340 0.007 0.000 0.281 164 L C 1.075 178.016 176.870 0.119 0.000 1.005 164 L CA 0.032 54.964 54.840 0.152 0.000 0.828 164 L CB 1.160 43.222 42.059 0.005 0.000 1.227 164 L HN 0.712 nan 8.230 nan 0.000 0.415 165 H N 4.642 123.718 119.070 0.010 0.000 2.321 165 H HA -0.033 4.527 4.556 0.007 0.000 0.300 165 H C 0.605 175.800 175.328 -0.222 0.000 1.087 165 H CA 2.075 57.968 56.048 -0.259 0.000 1.319 165 H CB 0.519 30.010 29.762 -0.452 0.000 1.379 165 H HN 0.716 nan 8.280 nan 0.000 0.501 166 R N -0.390 120.151 120.500 0.068 0.000 3.994 166 R HA -0.204 4.140 4.340 0.007 0.000 0.403 166 R C -0.467 175.839 176.300 0.010 0.000 1.126 166 R CA 1.173 57.274 56.100 0.003 0.000 1.143 166 R CB -1.634 28.596 30.300 -0.116 0.000 1.695 166 R HN 0.391 nan 8.270 nan 0.000 0.555 167 D N 0.021 120.514 120.400 0.154 0.000 3.118 167 D HA 0.237 4.881 4.640 0.007 0.000 0.352 167 D C -0.234 175.957 176.300 -0.182 0.000 1.498 167 D CA -0.283 53.710 54.000 -0.010 0.000 0.759 167 D CB 0.354 41.090 40.800 -0.106 0.000 1.251 167 D HN 0.169 nan 8.370 nan 0.000 0.504 168 I N 2.111 122.515 120.570 -0.276 0.000 2.618 168 I HA 0.128 4.302 4.170 0.007 0.000 0.284 168 I C 0.586 176.463 176.117 -0.401 0.000 1.146 168 I CA 0.678 61.714 61.300 -0.440 0.000 1.425 168 I CB 0.300 38.143 38.000 -0.261 0.000 1.383 168 I HN 0.138 nan 8.210 nan 0.000 0.562 169 K N 3.067 123.205 120.400 -0.437 0.000 2.735 169 K HA 0.178 4.502 4.320 0.007 0.000 0.295 169 K C -0.347 176.123 176.600 -0.216 0.000 1.052 169 K CA -0.747 55.221 56.287 -0.532 0.000 0.853 169 K CB 0.537 32.317 32.500 -1.201 0.000 1.535 169 K HN 0.367 nan 8.250 nan 0.000 0.383 170 D N 0.665 121.053 120.400 -0.020 0.000 2.149 170 D HA -0.214 4.430 4.640 0.007 0.000 0.198 170 D C 1.023 177.350 176.300 0.044 0.000 0.990 170 D CA 1.678 55.729 54.000 0.085 0.000 0.839 170 D CB -0.183 40.764 40.800 0.246 0.000 0.948 170 D HN 0.647 nan 8.370 nan 0.000 0.460 171 E N -0.045 120.143 120.200 -0.020 0.000 2.110 171 E HA -0.087 4.267 4.350 0.007 0.000 0.193 171 E C 0.880 177.392 176.600 -0.146 0.000 0.988 171 E CA 0.798 57.140 56.400 -0.096 0.000 0.804 171 E CB -0.181 29.375 29.700 -0.240 0.000 0.745 171 E HN 0.306 nan 8.360 nan 0.000 0.458 172 N N 0.579 119.161 118.700 -0.197 0.000 2.362 172 N HA 0.122 4.866 4.740 0.007 0.000 0.211 172 N C -0.436 174.968 175.510 -0.177 0.000 1.170 172 N CA 0.469 53.399 53.050 -0.200 0.000 0.828 172 N CB 0.431 38.773 38.487 -0.242 0.000 1.034 172 N HN 0.142 nan 8.380 nan 0.000 0.475 173 I N 1.216 121.703 120.570 -0.139 0.000 2.439 173 I HA 0.225 4.399 4.170 0.007 0.000 0.285 173 I C -0.897 175.145 176.117 -0.126 0.000 1.021 173 I CA -0.793 60.422 61.300 -0.142 0.000 1.091 173 I CB 1.694 39.605 38.000 -0.149 0.000 1.242 173 I HN -0.305 nan 8.210 nan 0.000 0.439 174 L N 7.275 128.423 121.223 -0.126 0.000 2.325 174 L HA 0.530 4.873 4.340 0.007 0.000 0.279 174 L C -0.193 176.570 176.870 -0.179 0.000 1.054 174 L CA -0.273 54.500 54.840 -0.111 0.000 0.804 174 L CB 1.459 43.478 42.059 -0.067 0.000 1.200 174 L HN 0.378 nan 8.230 nan 0.000 0.436 175 I N 2.268 122.731 120.570 -0.177 0.000 2.355 175 I HA 0.199 4.373 4.170 0.007 0.000 0.288 175 I C -0.405 175.645 176.117 -0.112 0.000 0.999 175 I CA -0.688 60.466 61.300 -0.244 0.000 1.163 175 I CB 1.532 39.319 38.000 -0.355 0.000 1.316 175 I HN 0.467 nan 8.210 nan 0.000 0.454 176 D N 7.403 127.746 120.400 -0.096 0.000 2.402 176 D HA 0.128 4.772 4.640 0.007 0.000 0.235 176 D C 1.100 177.404 176.300 0.007 0.000 1.226 176 D CA -0.020 53.961 54.000 -0.031 0.000 0.918 176 D CB 0.804 41.584 40.800 -0.034 0.000 1.043 176 D HN 0.479 nan 8.370 nan 0.000 0.506 177 L N 2.906 124.156 121.223 0.046 0.000 2.263 177 L HA -0.211 4.133 4.340 0.007 0.000 0.216 177 L C 1.708 178.678 176.870 0.166 0.000 1.111 177 L CA 0.728 55.636 54.840 0.113 0.000 0.773 177 L CB -0.299 41.843 42.059 0.139 0.000 0.906 177 L HN 0.344 nan 8.230 nan 0.000 0.439 178 N N 0.102 118.881 118.700 0.132 0.000 2.336 178 N HA -0.023 4.720 4.740 0.007 0.000 0.177 178 N C 1.682 177.309 175.510 0.195 0.000 1.018 178 N CA 0.845 54.009 53.050 0.190 0.000 0.878 178 N CB 0.059 38.599 38.487 0.088 0.000 0.997 178 N HN 0.401 nan 8.380 nan 0.000 0.433 179 R N 0.039 120.593 120.500 0.089 0.000 2.312 179 R HA 0.244 4.588 4.340 0.007 0.000 0.205 179 R C 0.614 176.933 176.300 0.032 0.000 0.904 179 R CA 0.451 56.581 56.100 0.049 0.000 1.052 179 R CB 0.350 30.653 30.300 0.005 0.000 1.014 179 R HN 0.073 nan 8.270 nan 0.000 0.503 180 G N 2.425 111.250 108.800 0.041 0.000 2.273 180 G HA2 -0.290 3.674 3.960 0.007 0.000 0.280 180 G HA3 -0.290 3.674 3.960 0.007 0.000 0.280 180 G C -0.499 174.412 174.900 0.019 0.000 1.047 180 G CA 0.226 45.357 45.100 0.051 0.000 0.869 180 G HN 0.444 nan 8.290 nan 0.000 0.502 181 E N -0.581 119.597 120.200 -0.037 0.000 2.183 181 E HA 0.622 4.976 4.350 0.007 0.000 0.271 181 E C 0.360 176.874 176.600 -0.144 0.000 0.919 181 E CA -0.905 55.454 56.400 -0.068 0.000 0.781 181 E CB 1.766 31.431 29.700 -0.058 0.000 1.140 181 E HN 0.244 nan 8.360 nan 0.000 0.402 182 L N 2.524 123.641 121.223 -0.176 0.000 2.343 182 L HA 0.463 4.807 4.340 0.007 0.000 0.275 182 L C 0.067 176.851 176.870 -0.144 0.000 1.056 182 L CA -0.884 53.816 54.840 -0.233 0.000 0.804 182 L CB 0.726 42.603 42.059 -0.303 0.000 1.203 182 L HN 0.278 nan 8.230 nan 0.000 0.440 183 K N 2.699 123.022 120.400 -0.128 0.000 2.316 183 K HA 0.520 4.844 4.320 0.007 0.000 0.251 183 K C -1.132 175.432 176.600 -0.060 0.000 0.934 183 K CA -0.936 55.310 56.287 -0.069 0.000 0.802 183 K CB 2.819 35.293 32.500 -0.044 0.000 1.171 183 K HN 0.240 nan 8.250 nan 0.000 0.426 184 L N 4.171 125.393 121.223 -0.002 0.000 2.289 184 L HA 0.520 4.864 4.340 0.007 0.000 0.285 184 L C -0.259 176.697 176.870 0.143 0.000 1.049 184 L CA -0.361 54.482 54.840 0.004 0.000 0.804 184 L CB 0.463 42.543 42.059 0.035 0.000 1.195 184 L HN 0.634 nan 8.230 nan 0.000 0.428 185 I N 0.179 120.791 120.570 0.069 0.000 3.002 185 I HA 0.620 4.794 4.170 0.007 0.000 0.310 185 I C -0.875 175.311 176.117 0.115 0.000 1.087 185 I CA -0.974 60.408 61.300 0.136 0.000 1.017 185 I CB 1.939 39.951 38.000 0.021 0.000 1.226 185 I HN 0.562 nan 8.210 nan 0.000 0.443 186 D N 2.183 122.649 120.400 0.110 0.000 4.044 186 D HA -0.218 4.426 4.640 0.007 0.000 0.242 186 D C -0.864 175.306 176.300 -0.218 0.000 1.076 186 D CA 0.672 54.652 54.000 -0.033 0.000 1.171 186 D CB -0.656 40.025 40.800 -0.200 0.000 0.866 186 D HN 0.549 nan 8.370 nan 0.000 0.413 187 F N 0.774 120.525 119.950 -0.331 0.000 2.798 187 F HA 0.372 4.903 4.527 0.006 0.000 0.291 187 F C 2.202 177.783 175.800 -0.366 0.000 1.174 187 F CA 0.191 57.895 58.000 -0.493 0.000 1.392 187 F CB 0.394 39.190 39.000 -0.339 0.000 0.966 187 F HN 0.367 nan 8.300 nan 0.000 0.509 188 G N -0.666 108.024 108.800 -0.182 0.000 2.471 188 G HA2 -0.158 3.805 3.960 0.007 0.000 0.219 188 G HA3 -0.158 3.805 3.960 0.007 0.000 0.219 188 G C 1.378 176.162 174.900 -0.193 0.000 1.125 188 G CA 0.828 45.834 45.100 -0.157 0.000 0.775 188 G HN 0.359 nan 8.290 nan 0.000 0.548 189 S N -0.079 115.463 115.700 -0.263 0.000 2.578 189 S HA 0.378 4.852 4.470 0.007 0.000 0.231 189 S C 1.385 175.830 174.600 -0.259 0.000 0.994 189 S CA -0.144 57.891 58.200 -0.274 0.000 0.956 189 S CB 0.877 63.869 63.200 -0.347 0.000 0.870 189 S HN 0.524 nan 8.310 nan 0.000 0.494 190 G N 1.499 110.151 108.800 -0.247 0.000 2.529 190 G HA2 0.650 4.614 3.960 0.007 0.000 0.277 190 G HA3 0.650 4.614 3.960 0.007 0.000 0.277 190 G C -0.242 174.612 174.900 -0.076 0.000 1.383 190 G CA 0.170 45.171 45.100 -0.165 0.000 1.050 190 G HN 0.660 nan 8.290 nan 0.000 0.526 191 A N -2.088 120.726 122.820 -0.010 0.000 2.544 191 A HA 0.537 4.861 4.320 0.007 0.000 0.291 191 A C -0.838 176.792 177.584 0.078 0.000 1.055 191 A CA -0.784 51.280 52.037 0.044 0.000 0.651 191 A CB 0.234 19.302 19.000 0.113 0.000 1.296 191 A HN 0.743 nan 8.150 nan 0.000 0.431 192 L N 1.046 122.320 121.223 0.086 0.000 2.416 192 L HA 0.289 4.633 4.340 0.007 0.000 0.272 192 L C 0.189 177.135 176.870 0.127 0.000 1.161 192 L CA -0.527 54.355 54.840 0.069 0.000 0.845 192 L CB 0.631 42.711 42.059 0.034 0.000 1.119 192 L HN 0.714 nan 8.230 nan 0.000 0.464 193 L N 5.128 126.405 121.223 0.090 0.000 2.416 193 L HA 0.233 4.577 4.340 0.007 0.000 0.272 193 L C -0.014 176.903 176.870 0.078 0.000 1.161 193 L CA 0.461 55.362 54.840 0.103 0.000 0.845 193 L CB 0.193 42.258 42.059 0.010 0.000 1.119 193 L HN 0.671 nan 8.230 nan 0.000 0.464 194 K N 2.121 122.576 120.400 0.093 0.000 2.509 194 K HA 0.435 4.759 4.320 0.007 0.000 0.266 194 K C -0.757 175.830 176.600 -0.022 0.000 0.987 194 K CA -0.841 55.425 56.287 -0.036 0.000 0.868 194 K CB 1.410 33.796 32.500 -0.189 0.000 1.421 194 K HN 0.418 nan 8.250 nan 0.000 0.444 195 D N 1.077 121.459 120.400 -0.030 0.000 2.354 195 D HA -0.026 4.618 4.640 0.007 0.000 0.209 195 D C 0.322 176.629 176.300 0.011 0.000 1.015 195 D CA 0.727 54.748 54.000 0.035 0.000 0.867 195 D CB 0.559 41.388 40.800 0.048 0.000 0.933 195 D HN 0.750 nan 8.370 nan 0.000 0.520 196 T N -1.366 113.099 114.554 -0.149 0.000 2.824 196 T HA 0.282 4.636 4.350 0.007 0.000 0.277 196 T C 0.674 175.040 174.700 -0.556 0.000 0.975 196 T CA -0.781 61.184 62.100 -0.225 0.000 0.966 196 T CB 2.005 70.750 68.868 -0.205 0.000 1.054 196 T HN -0.184 nan 8.240 nan 0.000 0.533 197 V N 0.905 120.472 119.914 -0.579 0.000 2.999 197 V HA 0.243 4.367 4.120 0.007 0.000 0.307 197 V C -1.153 174.574 176.094 -0.611 0.000 1.084 197 V CA -0.276 61.589 62.300 -0.726 0.000 1.155 197 V CB -0.181 31.451 31.823 -0.318 0.000 0.975 197 V HN 0.773 nan 8.190 nan 0.000 0.490 198 Y N 3.312 123.275 120.300 -0.562 0.000 2.335 198 Y HA 0.413 4.966 4.550 0.006 0.000 0.338 198 Y C 1.138 176.803 175.900 -0.392 0.000 0.977 198 Y CA 0.012 57.769 58.100 -0.572 0.000 1.114 198 Y CB 2.086 39.883 38.460 -1.105 0.000 1.182 198 Y HN 0.756 nan 8.280 nan 0.000 0.463 199 T N -2.798 111.778 114.554 0.038 0.000 3.044 199 T HA 0.122 4.476 4.350 0.007 0.000 0.260 199 T C -0.278 174.670 174.700 0.414 0.000 1.019 199 T CA -0.294 61.939 62.100 0.221 0.000 0.921 199 T CB -0.115 68.837 68.868 0.141 0.000 1.053 199 T HN 0.600 nan 8.240 nan 0.000 0.533 200 D N 0.366 120.964 120.400 0.329 0.000 2.457 200 D HA 0.515 5.159 4.640 0.007 0.000 0.240 200 D C -1.370 175.036 176.300 0.176 0.000 1.041 200 D CA -0.930 53.252 54.000 0.304 0.000 0.861 200 D CB 2.257 43.168 40.800 0.185 0.000 1.394 200 D HN 0.203 nan 8.370 nan 0.000 0.473 201 F N 0.907 120.676 119.950 -0.302 0.000 2.651 201 F HA 0.225 4.755 4.527 0.006 0.000 0.329 201 F C -1.517 174.033 175.800 -0.417 0.000 1.186 201 F CA -0.662 56.948 58.000 -0.650 0.000 1.046 201 F CB 2.156 40.077 39.000 -1.798 0.000 1.296 201 F HN 0.248 nan 8.300 nan 0.000 0.497 202 D N 3.818 123.633 120.400 -0.974 0.000 2.804 202 D HA 0.314 4.958 4.640 0.007 0.000 0.308 202 D C 0.349 176.136 176.300 -0.855 0.000 1.371 202 D CA 0.233 53.834 54.000 -0.665 0.000 0.823 202 D CB 0.421 41.022 40.800 -0.333 0.000 1.126 202 D HN 0.686 nan 8.370 nan 0.000 0.467 203 G N -1.131 106.650 108.800 -1.698 0.000 2.606 203 G HA2 0.383 4.347 3.960 0.007 0.000 0.262 203 G HA3 0.383 4.347 3.960 0.007 0.000 0.262 203 G C -0.219 174.484 174.900 -0.328 0.000 1.394 203 G CA -0.415 44.100 45.100 -0.976 0.000 1.044 203 G HN 0.133 nan 8.290 nan 0.000 0.553 204 T N 0.591 115.130 114.554 -0.026 0.000 2.737 204 T HA 0.184 4.537 4.350 0.007 0.000 0.296 204 T C 1.512 176.410 174.700 0.330 0.000 0.922 204 T CA -0.247 61.931 62.100 0.130 0.000 1.079 204 T CB 1.574 70.492 68.868 0.083 0.000 0.892 204 T HN 0.530 nan 8.240 nan 0.000 0.514 205 R N 2.733 123.412 120.500 0.298 0.000 2.097 205 R HA -0.144 4.200 4.340 0.007 0.000 0.236 205 R C 2.322 178.787 176.300 0.274 0.000 1.135 205 R CA 2.167 58.452 56.100 0.309 0.000 0.934 205 R CB -0.696 29.757 30.300 0.255 0.000 0.846 205 R HN 0.653 nan 8.270 nan 0.000 0.431 206 V N -1.907 118.162 119.914 0.259 0.000 2.982 206 V HA -0.185 3.939 4.120 0.007 0.000 0.265 206 V C 1.118 177.335 176.094 0.205 0.000 1.122 206 V CA 1.479 63.906 62.300 0.211 0.000 1.143 206 V CB -0.865 31.043 31.823 0.142 0.000 0.726 206 V HN 0.319 nan 8.190 nan 0.000 0.507 207 Y N 1.293 121.716 120.300 0.206 0.000 2.467 207 Y HA 0.376 4.930 4.550 0.006 0.000 0.250 207 Y C 1.671 177.731 175.900 0.267 0.000 1.155 207 Y CA 0.103 58.344 58.100 0.234 0.000 1.249 207 Y CB 0.253 38.806 38.460 0.154 0.000 1.146 207 Y HN 0.439 nan 8.280 nan 0.000 0.524 208 S N 1.880 117.720 115.700 0.234 0.000 2.584 208 S HA 0.397 4.871 4.470 0.007 0.000 0.273 208 S C -2.653 171.756 174.600 -0.319 0.000 1.311 208 S CA -1.530 56.556 58.200 -0.189 0.000 1.034 208 S CB 1.414 64.350 63.200 -0.440 0.000 0.939 208 S HN -0.032 nan 8.310 nan 0.000 0.513 209 P HA 0.304 nan 4.420 nan 0.000 0.276 209 P C -2.268 174.551 177.300 -0.801 0.000 1.244 209 P CA -1.665 60.651 63.100 -1.307 0.000 0.801 209 P CB 0.120 31.303 31.700 -0.862 0.000 1.006 210 P HA -0.200 nan 4.420 nan 0.000 0.216 210 P C 1.596 178.675 177.300 -0.368 0.000 1.150 210 P CA 1.707 64.480 63.100 -0.544 0.000 0.843 210 P CB -0.176 31.220 31.700 -0.508 0.000 0.787 211 E N -0.729 119.320 120.200 -0.251 0.000 2.153 211 E HA -0.217 4.137 4.350 0.007 0.000 0.194 211 E C 2.082 178.693 176.600 0.019 0.000 0.988 211 E CA 1.077 57.457 56.400 -0.033 0.000 0.811 211 E CB -1.567 28.221 29.700 0.145 0.000 0.746 211 E HN 0.474 nan 8.360 nan 0.000 0.466 212 W N 2.031 123.223 121.300 -0.179 0.000 2.407 212 W HA -0.063 4.600 4.660 0.005 0.000 0.305 212 W C 1.948 178.417 176.519 -0.084 0.000 1.196 212 W CA 0.821 58.088 57.345 -0.130 0.000 1.311 212 W CB -0.161 29.039 29.460 -0.435 0.000 1.135 212 W HN -0.053 nan 8.180 nan 0.000 0.514 213 I N 0.875 121.240 120.570 -0.341 0.000 2.315 213 I HA -0.263 3.911 4.170 0.007 0.000 0.248 213 I C 2.557 178.452 176.117 -0.369 0.000 1.117 213 I CA 1.335 62.425 61.300 -0.352 0.000 1.404 213 I CB -0.478 37.401 38.000 -0.201 0.000 1.071 213 I HN -0.082 nan 8.210 nan 0.000 0.419 214 R N -0.770 119.433 120.500 -0.494 0.000 2.173 214 R HA -0.014 4.330 4.340 0.007 0.000 0.208 214 R C 0.694 176.514 176.300 -0.801 0.000 1.035 214 R CA 0.941 56.591 56.100 -0.749 0.000 1.004 214 R CB 0.300 29.918 30.300 -1.136 0.000 0.917 214 R HN 0.330 nan 8.270 nan 0.000 0.462 215 Y N -2.060 118.163 120.300 -0.128 0.000 2.666 215 Y HA 0.264 4.818 4.550 0.006 0.000 0.260 215 Y C -0.376 175.486 175.900 -0.063 0.000 1.089 215 Y CA -0.921 57.118 58.100 -0.102 0.000 1.246 215 Y CB -0.341 38.097 38.460 -0.037 0.000 1.353 215 Y HN 0.053 nan 8.280 nan 0.000 0.558 216 H N 0.818 119.680 119.070 -0.346 0.000 2.655 216 H HA -0.182 4.377 4.556 0.005 0.000 0.313 216 H C -0.232 175.166 175.328 0.116 0.000 1.141 216 H CA 0.736 56.447 56.048 -0.561 0.000 1.138 216 H CB -0.644 28.791 29.762 -0.546 0.000 1.446 216 H HN 0.405 nan 8.280 nan 0.000 0.415 217 R N 0.408 121.139 120.500 0.385 0.000 2.604 217 R HA 0.494 4.837 4.340 0.007 0.000 0.281 217 R C -1.260 175.303 176.300 0.437 0.000 1.020 217 R CA -0.782 55.517 56.100 0.332 0.000 0.899 217 R CB 2.175 32.610 30.300 0.226 0.000 1.205 217 R HN 0.230 nan 8.270 nan 0.000 0.450 218 Y N -1.671 118.814 120.300 0.308 0.000 2.662 218 Y HA 0.492 5.045 4.550 0.006 0.000 0.334 218 Y C -1.637 174.445 175.900 0.303 0.000 1.185 218 Y CA -1.308 56.968 58.100 0.292 0.000 1.074 218 Y CB 0.966 39.528 38.460 0.170 0.000 1.330 218 Y HN 0.504 nan 8.280 nan 0.000 0.458 219 H N 0.787 120.076 119.070 0.365 0.000 2.492 219 H HA 0.541 5.101 4.556 0.007 0.000 0.345 219 H C 0.948 176.520 175.328 0.406 0.000 1.136 219 H CA 0.005 56.250 56.048 0.329 0.000 1.202 219 H CB 2.072 31.945 29.762 0.186 0.000 1.524 219 H HN 1.035 nan 8.280 nan 0.000 0.506 220 G N 1.908 110.995 108.800 0.478 0.000 2.777 220 G HA2 -0.356 3.608 3.960 0.007 0.000 0.217 220 G HA3 -0.356 3.608 3.960 0.007 0.000 0.217 220 G C 1.653 176.665 174.900 0.186 0.000 1.295 220 G CA 1.122 46.373 45.100 0.251 0.000 0.800 220 G HN 0.567 nan 8.290 nan 0.000 0.637 221 R N 0.565 121.161 120.500 0.160 0.000 2.113 221 R HA -0.144 4.199 4.340 0.007 0.000 0.244 221 R C 3.244 179.632 176.300 0.146 0.000 1.142 221 R CA 2.178 58.403 56.100 0.208 0.000 0.953 221 R CB -0.406 30.011 30.300 0.196 0.000 0.860 221 R HN 0.558 nan 8.270 nan 0.000 0.438 222 S N -0.276 115.508 115.700 0.140 0.000 2.368 222 S HA -0.076 4.398 4.470 0.007 0.000 0.224 222 S C 2.186 176.871 174.600 0.141 0.000 1.029 222 S CA 0.912 59.174 58.200 0.104 0.000 0.988 222 S CB -0.321 62.951 63.200 0.119 0.000 0.838 222 S HN 0.383 nan 8.310 nan 0.000 0.462 223 A N 1.831 124.750 122.820 0.166 0.000 2.015 223 A HA 0.394 4.718 4.320 0.007 0.000 0.219 223 A C 2.443 180.102 177.584 0.125 0.000 1.163 223 A CA 1.465 53.549 52.037 0.077 0.000 0.646 223 A CB -1.248 17.685 19.000 -0.112 0.000 0.806 223 A HN 0.815 nan 8.150 nan 0.000 0.448 224 A N -0.555 122.364 122.820 0.165 0.000 1.898 224 A HA 0.047 4.371 4.320 0.007 0.000 0.216 224 A C 2.168 179.858 177.584 0.177 0.000 1.181 224 A CA 1.593 53.763 52.037 0.223 0.000 0.620 224 A CB -0.780 18.477 19.000 0.428 0.000 0.819 224 A HN 0.344 nan 8.150 nan 0.000 0.442 225 V N -0.933 119.022 119.914 0.068 0.000 2.407 225 V HA -0.245 3.879 4.120 0.007 0.000 0.248 225 V C 2.254 178.392 176.094 0.074 0.000 1.055 225 V CA 1.709 63.982 62.300 -0.045 0.000 1.049 225 V CB -0.875 30.829 31.823 -0.199 0.000 0.662 225 V HN 0.873 nan 8.190 nan 0.000 0.455 226 W N 1.750 123.042 121.300 -0.013 0.000 2.355 226 W HA -0.239 4.426 4.660 0.008 0.000 0.309 226 W C 2.709 179.256 176.519 0.047 0.000 1.206 226 W CA 2.457 59.809 57.345 0.011 0.000 1.284 226 W CB -0.602 28.859 29.460 0.001 0.000 1.145 226 W HN 0.502 nan 8.180 nan 0.000 0.502 227 S N 0.917 116.793 115.700 0.293 0.000 2.399 227 S HA -0.229 4.245 4.470 0.007 0.000 0.231 227 S C 2.099 176.801 174.600 0.171 0.000 1.022 227 S CA 1.479 59.843 58.200 0.274 0.000 0.983 227 S CB -1.112 62.276 63.200 0.313 0.000 0.803 227 S HN 0.355 nan 8.310 nan 0.000 0.480 228 L N 1.390 122.701 121.223 0.147 0.000 2.141 228 L HA 0.036 4.380 4.340 0.007 0.000 0.209 228 L C 2.929 179.895 176.870 0.160 0.000 1.094 228 L CA 1.007 55.981 54.840 0.224 0.000 0.763 228 L CB -1.092 41.108 42.059 0.236 0.000 0.908 228 L HN 0.536 nan 8.230 nan 0.000 0.437 229 G N 0.367 109.130 108.800 -0.061 0.000 2.402 229 G HA2 -0.201 3.763 3.960 0.007 0.000 0.216 229 G HA3 -0.201 3.763 3.960 0.007 0.000 0.216 229 G C 1.504 176.224 174.900 -0.301 0.000 1.162 229 G CA 0.366 45.324 45.100 -0.237 0.000 0.777 229 G HN 0.147 nan 8.290 nan 0.000 0.539 230 I N 0.594 120.942 120.570 -0.371 0.000 2.226 230 I HA -0.091 4.083 4.170 0.007 0.000 0.245 230 I C 2.649 178.670 176.117 -0.161 0.000 1.100 230 I CA 0.763 61.812 61.300 -0.418 0.000 1.374 230 I CB -1.131 36.512 38.000 -0.595 0.000 1.057 230 I HN 0.158 nan 8.210 nan 0.000 0.413 231 L N 0.874 122.137 121.223 0.066 0.000 1.989 231 L HA -0.187 4.157 4.340 0.007 0.000 0.211 231 L C 2.432 179.360 176.870 0.096 0.000 1.071 231 L CA 1.710 56.673 54.840 0.205 0.000 0.749 231 L CB -0.803 41.439 42.059 0.304 0.000 0.890 231 L HN 0.116 nan 8.230 nan 0.000 0.431 232 L N -1.743 119.457 121.223 -0.037 0.000 2.042 232 L HA -0.287 4.057 4.340 0.007 0.000 0.210 232 L C 2.563 179.308 176.870 -0.210 0.000 1.076 232 L CA 1.823 56.479 54.840 -0.307 0.000 0.749 232 L CB -0.469 41.116 42.059 -0.789 0.000 0.893 232 L HN 0.457 nan 8.230 nan 0.000 0.432 233 Y N 0.820 120.946 120.300 -0.290 0.000 2.181 233 Y HA -0.336 4.219 4.550 0.007 0.000 0.288 233 Y C 2.268 178.044 175.900 -0.207 0.000 1.146 233 Y CA 2.095 60.026 58.100 -0.282 0.000 1.164 233 Y CB -0.315 37.891 38.460 -0.424 0.000 0.982 233 Y HN 0.375 nan 8.280 nan 0.000 0.515 234 D N -0.348 120.095 120.400 0.071 0.000 2.123 234 D HA -0.239 4.405 4.640 0.007 0.000 0.196 234 D C 2.106 178.406 176.300 0.002 0.000 0.992 234 D CA 2.054 56.092 54.000 0.064 0.000 0.833 234 D CB -0.235 40.633 40.800 0.113 0.000 0.954 234 D HN 0.434 nan 8.370 nan 0.000 0.455 235 M N -0.243 119.365 119.600 0.013 0.000 2.086 235 M HA -0.120 4.364 4.480 0.007 0.000 0.261 235 M C 2.250 178.525 176.300 -0.043 0.000 1.067 235 M CA 1.428 56.749 55.300 0.035 0.000 1.116 235 M CB -0.190 32.469 32.600 0.098 0.000 1.348 235 M HN 0.136 nan 8.290 nan 0.000 0.407 236 V N -4.307 115.522 119.914 -0.142 0.000 3.406 236 V HA -0.024 4.100 4.120 0.007 0.000 0.263 236 V C 1.401 177.355 176.094 -0.234 0.000 1.172 236 V CA 0.657 62.851 62.300 -0.177 0.000 1.140 236 V CB -0.648 31.038 31.823 -0.229 0.000 0.784 236 V HN 0.529 nan 8.190 nan 0.000 0.467 237 C N 0.506 119.615 119.300 -0.318 0.000 3.364 237 C HA 0.698 5.162 4.460 0.007 0.000 0.340 237 C C 2.049 176.948 174.990 -0.152 0.000 1.336 237 C CA 0.315 59.142 59.018 -0.319 0.000 1.778 237 C CB -0.101 27.232 27.740 -0.679 0.000 2.398 237 C HN 0.915 nan 8.230 nan 0.000 0.667 238 G N 1.164 109.900 108.800 -0.106 0.000 2.157 238 G HA2 -0.146 3.818 3.960 0.007 0.000 0.248 238 G HA3 -0.146 3.818 3.960 0.007 0.000 0.248 238 G C -0.451 174.427 174.900 -0.036 0.000 0.979 238 G CA 0.676 45.739 45.100 -0.060 0.000 0.650 238 G HN 0.495 nan 8.290 nan 0.000 0.529 239 D N -0.835 119.567 120.400 0.002 0.000 2.653 239 D HA 0.398 5.042 4.640 0.007 0.000 0.258 239 D C 0.349 176.705 176.300 0.094 0.000 1.252 239 D CA -0.229 53.796 54.000 0.041 0.000 0.777 239 D CB 1.310 42.131 40.800 0.035 0.000 1.339 239 D HN 0.614 nan 8.370 nan 0.000 0.422 240 I N -0.486 120.079 120.570 -0.009 0.000 2.519 240 I HA 0.397 4.571 4.170 0.007 0.000 0.287 240 I C -1.413 174.472 176.117 -0.387 0.000 1.047 240 I CA -1.338 59.843 61.300 -0.199 0.000 1.381 240 I CB 1.177 39.020 38.000 -0.262 0.000 1.417 240 I HN 0.149 nan 8.210 nan 0.000 0.540 241 P HA -0.037 nan 4.420 nan 0.000 0.216 241 P C -0.011 176.782 177.300 -0.845 0.000 1.153 241 P CA 1.280 63.565 63.100 -1.359 0.000 0.844 241 P CB 0.060 30.341 31.700 -2.365 0.000 0.787 242 F N 0.439 120.189 119.950 -0.333 0.000 2.480 242 F HA 0.332 4.862 4.527 0.007 0.000 0.329 242 F C 1.644 177.330 175.800 -0.190 0.000 1.091 242 F CA -1.128 56.749 58.000 -0.205 0.000 0.972 242 F CB 1.188 40.123 39.000 -0.107 0.000 1.150 242 F HN -0.067 nan 8.300 nan 0.000 0.467 243 E N -0.105 120.059 120.200 -0.060 0.000 2.441 243 E HA 0.146 4.500 4.350 0.007 0.000 0.212 243 E C -0.338 176.107 176.600 -0.258 0.000 0.840 243 E CA 0.037 56.296 56.400 -0.236 0.000 1.143 243 E CB 0.368 29.797 29.700 -0.452 0.000 1.153 243 E HN 0.474 nan 8.360 nan 0.000 0.539 244 H N 0.767 119.884 119.070 0.079 0.000 2.670 244 H HA 0.209 4.769 4.556 0.006 0.000 0.361 244 H C -0.102 175.234 175.328 0.013 0.000 1.169 244 H CA -0.781 55.292 56.048 0.042 0.000 1.198 244 H CB 1.721 31.496 29.762 0.021 0.000 1.700 244 H HN -0.043 nan 8.280 nan 0.000 0.542 245 D N 1.305 121.784 120.400 0.132 0.000 2.149 245 D HA -0.145 4.498 4.640 0.007 0.000 0.198 245 D C 1.437 177.714 176.300 -0.038 0.000 0.990 245 D CA 1.343 55.356 54.000 0.022 0.000 0.839 245 D CB 0.163 40.965 40.800 0.003 0.000 0.948 245 D HN 0.568 nan 8.370 nan 0.000 0.460 246 E N 0.989 121.187 120.200 -0.002 0.000 2.038 246 E HA -0.178 4.176 4.350 0.007 0.000 0.195 246 E C 2.032 178.582 176.600 -0.084 0.000 1.000 246 E CA 1.098 57.474 56.400 -0.040 0.000 0.803 246 E CB -0.291 29.403 29.700 -0.010 0.000 0.750 246 E HN 0.438 nan 8.360 nan 0.000 0.448 247 E N 0.245 120.415 120.200 -0.049 0.000 2.085 247 E HA -0.195 4.159 4.350 0.007 0.000 0.194 247 E C 2.157 178.433 176.600 -0.541 0.000 0.994 247 E CA 1.157 57.475 56.400 -0.138 0.000 0.801 247 E CB -0.247 29.488 29.700 0.058 0.000 0.743 247 E HN 0.284 nan 8.360 nan 0.000 0.453 248 I N 1.402 121.680 120.570 -0.488 0.000 2.142 248 I HA -0.252 3.922 4.170 0.007 0.000 0.240 248 I C 2.689 178.539 176.117 -0.444 0.000 1.078 248 I CA 1.136 62.067 61.300 -0.615 0.000 1.343 248 I CB -0.537 37.325 38.000 -0.230 0.000 1.046 248 I HN 0.198 nan 8.210 nan 0.000 0.405 249 I N -1.007 119.384 120.570 -0.298 0.000 2.614 249 I HA -0.190 3.984 4.170 0.007 0.000 0.258 249 I C 2.632 178.638 176.117 -0.185 0.000 1.189 249 I CA 1.283 62.438 61.300 -0.242 0.000 1.462 249 I CB -0.506 37.372 38.000 -0.202 0.000 1.092 249 I HN 0.154 nan 8.210 nan 0.000 0.442 250 R N 1.815 122.200 120.500 -0.191 0.000 2.119 250 R HA 0.044 4.388 4.340 0.007 0.000 0.222 250 R C 1.740 177.981 176.300 -0.098 0.000 1.088 250 R CA 0.983 57.013 56.100 -0.117 0.000 0.984 250 R CB -0.221 30.026 30.300 -0.088 0.000 0.884 250 R HN 0.577 nan 8.270 nan 0.000 0.447 251 G N 1.354 110.025 108.800 -0.214 0.000 2.233 251 G HA2 -0.349 3.615 3.960 0.007 0.000 0.270 251 G HA3 -0.349 3.615 3.960 0.007 0.000 0.270 251 G C -0.178 174.786 174.900 0.108 0.000 1.011 251 G CA 0.856 45.915 45.100 -0.069 0.000 0.762 251 G HN 0.448 nan 8.290 nan 0.000 0.511 252 Q N -0.103 119.758 119.800 0.101 0.000 2.295 252 Q HA 0.540 4.883 4.340 0.007 0.000 0.259 252 Q C 0.028 176.179 176.000 0.251 0.000 0.976 252 Q CA -0.367 55.531 55.803 0.158 0.000 0.923 252 Q CB 1.310 30.115 28.738 0.111 0.000 1.185 252 Q HN 0.268 nan 8.270 nan 0.000 0.410 253 V N 6.216 126.226 119.914 0.161 0.000 2.370 253 V HA 0.410 4.534 4.120 0.007 0.000 0.279 253 V C -0.602 175.504 176.094 0.021 0.000 1.029 253 V CA -0.650 61.641 62.300 -0.015 0.000 0.870 253 V CB 0.472 32.210 31.823 -0.141 0.000 0.984 253 V HN 0.734 nan 8.190 nan 0.000 0.451 254 F N 5.803 125.637 119.950 -0.193 0.000 2.469 254 F HA 0.742 5.273 4.527 0.006 0.000 0.332 254 F C -0.946 174.755 175.800 -0.164 0.000 1.103 254 F CA -1.089 56.872 58.000 -0.065 0.000 0.979 254 F CB 1.361 40.353 39.000 -0.013 0.000 1.137 254 F HN 0.348 nan 8.300 nan 0.000 0.463 255 F N 6.052 125.519 119.950 -0.805 0.000 2.404 255 F HA 0.397 4.929 4.527 0.007 0.000 0.354 255 F C 1.247 176.563 175.800 -0.806 0.000 1.122 255 F CA -0.674 56.983 58.000 -0.572 0.000 1.080 255 F CB 1.337 40.085 39.000 -0.420 0.000 1.131 255 F HN 0.531 nan 8.300 nan 0.000 0.471 256 R N 1.440 121.840 120.500 -0.167 0.000 2.310 256 R HA 0.212 4.556 4.340 0.007 0.000 0.202 256 R C -0.223 176.068 176.300 -0.015 0.000 0.933 256 R CA 0.391 56.516 56.100 0.040 0.000 1.054 256 R CB 0.225 30.640 30.300 0.191 0.000 0.985 256 R HN 0.572 nan 8.270 nan 0.000 0.489 257 Q N 0.581 120.344 119.800 -0.061 0.000 2.528 257 Q HA 0.344 4.688 4.340 0.007 0.000 0.289 257 Q C -1.007 174.938 176.000 -0.092 0.000 1.091 257 Q CA -1.132 54.630 55.803 -0.067 0.000 0.797 257 Q CB 2.292 30.978 28.738 -0.088 0.000 1.466 257 Q HN -0.074 nan 8.270 nan 0.000 0.436 258 R N 1.466 121.908 120.500 -0.097 0.000 2.296 258 R HA 0.337 4.681 4.340 0.007 0.000 0.323 258 R C -1.370 174.832 176.300 -0.164 0.000 1.067 258 R CA 0.082 56.108 56.100 -0.124 0.000 0.946 258 R CB -0.390 29.857 30.300 -0.088 0.000 0.991 258 R HN 0.337 nan 8.270 nan 0.000 0.448 259 V N 3.743 123.498 119.914 -0.265 0.000 2.709 259 V HA 0.242 4.366 4.120 0.007 0.000 0.308 259 V C 0.430 176.320 176.094 -0.340 0.000 1.062 259 V CA -0.820 61.279 62.300 -0.335 0.000 0.901 259 V CB 2.105 33.607 31.823 -0.535 0.000 1.003 259 V HN 0.962 nan 8.190 nan 0.000 0.425 263 C N 1.889 120.972 119.300 -0.363 0.000 2.429 263 C HA -0.062 4.402 4.460 0.007 0.000 0.277 263 C C 2.522 177.175 174.990 -0.562 0.000 1.262 263 C CA 1.507 59.954 59.018 -0.952 0.000 1.733 263 C CB -0.556 26.434 27.740 -1.251 0.000 2.010 263 C HN 0.409 nan 8.230 nan 0.000 0.483 264 Q N -0.930 118.594 119.800 -0.460 0.000 2.181 264 Q HA -0.229 4.114 4.340 0.007 0.000 0.205 264 Q C 2.197 178.128 176.000 -0.114 0.000 0.980 264 Q CA 1.817 57.366 55.803 -0.423 0.000 0.862 264 Q CB -0.452 27.889 28.738 -0.661 0.000 0.905 264 Q HN 0.822 nan 8.270 nan 0.000 0.429 265 H N 0.412 119.408 119.070 -0.124 0.000 2.333 265 H HA -0.109 4.451 4.556 0.007 0.000 0.302 265 H C 2.062 177.432 175.328 0.071 0.000 1.075 265 H CA 1.195 57.254 56.048 0.018 0.000 1.348 265 H CB 0.071 29.895 29.762 0.103 0.000 1.393 265 H HN 0.220 nan 8.280 nan 0.000 0.509 266 L N 1.166 122.376 121.223 -0.021 0.000 2.083 266 L HA -0.094 4.250 4.340 0.007 0.000 0.209 266 L C 2.456 179.249 176.870 -0.128 0.000 1.083 266 L CA 1.194 55.939 54.840 -0.159 0.000 0.752 266 L CB -0.741 40.982 42.059 -0.559 0.000 0.899 266 L HN 0.276 nan 8.230 nan 0.000 0.433 267 I N -0.810 119.644 120.570 -0.193 0.000 2.202 267 I HA -0.282 3.892 4.170 0.007 0.000 0.242 267 I C 2.528 178.602 176.117 -0.071 0.000 1.091 267 I CA 1.200 62.413 61.300 -0.145 0.000 1.368 267 I CB -0.339 37.636 38.000 -0.040 0.000 1.058 267 I HN 0.228 nan 8.210 nan 0.000 0.410 268 R N -0.473 120.020 120.500 -0.012 0.000 2.148 268 R HA -0.203 4.141 4.340 0.007 0.000 0.227 268 R C 2.078 178.417 176.300 0.065 0.000 1.103 268 R CA 1.162 57.270 56.100 0.014 0.000 0.983 268 R CB -0.305 30.011 30.300 0.026 0.000 0.874 268 R HN 0.458 nan 8.270 nan 0.000 0.451 269 W N 0.788 121.967 121.300 -0.202 0.000 2.409 269 W HA -0.126 4.538 4.660 0.007 0.000 0.299 269 W C 1.773 178.258 176.519 -0.057 0.000 1.203 269 W CA 0.057 57.316 57.345 -0.144 0.000 1.298 269 W CB -0.745 28.611 29.460 -0.173 0.000 1.127 269 W HN -0.021 nan 8.180 nan 0.000 0.528 270 C N 0.165 119.470 119.300 0.008 0.000 2.432 270 C HA -0.059 4.405 4.460 0.007 0.000 0.280 270 C C 2.346 177.300 174.990 -0.060 0.000 1.353 270 C CA 0.524 59.479 59.018 -0.106 0.000 1.766 270 C CB -1.444 26.218 27.740 -0.129 0.000 1.924 270 C HN 0.096 nan 8.230 nan 0.000 0.509 271 L N 1.035 122.189 121.223 -0.114 0.000 2.688 271 L HA 0.248 4.592 4.340 0.007 0.000 0.234 271 L C 1.180 178.199 176.870 0.248 0.000 1.192 271 L CA -0.450 54.248 54.840 -0.237 0.000 0.984 271 L CB -0.712 41.069 42.059 -0.464 0.000 1.232 271 L HN 0.172 nan 8.230 nan 0.000 0.465 272 A N 0.113 123.103 122.820 0.285 0.000 2.511 272 A HA 0.108 4.432 4.320 0.007 0.000 0.242 272 A C 1.400 179.190 177.584 0.344 0.000 1.069 272 A CA -0.244 51.967 52.037 0.289 0.000 0.763 272 A CB 0.458 19.619 19.000 0.267 0.000 1.001 272 A HN 0.190 nan 8.150 nan 0.000 0.498 273 L N 1.460 122.827 121.223 0.240 0.000 2.046 273 L HA -0.057 4.287 4.340 0.007 0.000 0.208 273 L C 1.770 178.695 176.870 0.091 0.000 1.077 273 L CA 1.629 56.553 54.840 0.140 0.000 0.747 273 L CB -0.925 41.181 42.059 0.078 0.000 0.896 273 L HN 0.811 nan 8.230 nan 0.000 0.432 274 R N 0.596 121.162 120.500 0.109 0.000 2.248 274 R HA 0.099 4.443 4.340 0.007 0.000 0.328 274 R C -1.467 174.895 176.300 0.104 0.000 1.067 274 R CA -1.469 54.685 56.100 0.090 0.000 0.924 274 R CB 1.292 31.642 30.300 0.083 0.000 1.013 274 R HN -0.058 nan 8.270 nan 0.000 0.454 275 P HA -0.246 nan 4.420 nan 0.000 0.216 275 P C 1.081 178.424 177.300 0.072 0.000 1.157 275 P CA 1.817 64.968 63.100 0.085 0.000 0.880 275 P CB 0.178 31.920 31.700 0.070 0.000 0.791 276 S N -1.912 113.820 115.700 0.052 0.000 2.507 276 S HA -0.132 4.342 4.470 0.007 0.000 0.235 276 S C 1.481 176.137 174.600 0.094 0.000 0.988 276 S CA 1.238 59.468 58.200 0.050 0.000 0.944 276 S CB -1.000 62.218 63.200 0.030 0.000 0.762 276 S HN 0.069 nan 8.310 nan 0.000 0.526 277 D N 1.315 121.791 120.400 0.126 0.000 2.348 277 D HA 0.170 4.814 4.640 0.007 0.000 0.211 277 D C 0.787 177.252 176.300 0.276 0.000 0.998 277 D CA 0.228 54.347 54.000 0.199 0.000 0.873 277 D CB 0.034 40.945 40.800 0.185 0.000 0.925 277 D HN 0.489 nan 8.370 nan 0.000 0.524 278 R N 1.215 121.800 120.500 0.143 0.000 2.615 278 R HA 0.258 4.602 4.340 0.007 0.000 0.270 278 R C -2.069 174.105 176.300 -0.211 0.000 1.081 278 R CA -1.098 54.993 56.100 -0.015 0.000 1.154 278 R CB 0.216 30.509 30.300 -0.012 0.000 1.063 278 R HN 0.044 nan 8.270 nan 0.000 0.519 279 P HA 0.052 nan 4.420 nan 0.000 0.278 279 P C -0.652 176.364 177.300 -0.473 0.000 1.258 279 P CA -0.397 62.214 63.100 -0.816 0.000 0.811 279 P CB 0.955 31.620 31.700 -1.725 0.000 1.063 280 T N -2.305 112.056 114.554 -0.321 0.000 2.902 280 T HA 0.284 4.638 4.350 0.007 0.000 0.280 280 T C 1.136 175.679 174.700 -0.262 0.000 0.992 280 T CA -0.346 61.611 62.100 -0.238 0.000 1.015 280 T CB -0.003 68.837 68.868 -0.046 0.000 1.044 280 T HN 0.103 nan 8.240 nan 0.000 0.520 281 F N 0.206 120.124 119.950 -0.054 0.000 2.202 281 F HA 0.009 4.539 4.527 0.006 0.000 0.301 281 F C 2.624 178.382 175.800 -0.071 0.000 1.082 281 F CA 1.664 59.612 58.000 -0.086 0.000 1.313 281 F CB -0.534 38.409 39.000 -0.095 0.000 1.024 281 F HN 0.843 nan 8.300 nan 0.000 0.495 282 E N 0.516 120.795 120.200 0.131 0.000 2.072 282 E HA -0.213 4.141 4.350 0.007 0.000 0.191 282 E C 1.954 178.617 176.600 0.105 0.000 0.985 282 E CA 1.485 57.948 56.400 0.104 0.000 0.801 282 E CB -0.138 29.623 29.700 0.102 0.000 0.750 282 E HN 0.494 nan 8.360 nan 0.000 0.452 283 E N 0.316 120.551 120.200 0.059 0.000 2.106 283 E HA -0.158 4.196 4.350 0.007 0.000 0.192 283 E C 2.206 178.876 176.600 0.117 0.000 0.984 283 E CA 1.065 57.520 56.400 0.091 0.000 0.806 283 E CB -0.034 29.654 29.700 -0.020 0.000 0.750 283 E HN 0.418 nan 8.360 nan 0.000 0.458 284 I N 1.109 121.685 120.570 0.009 0.000 2.163 284 I HA -0.290 3.884 4.170 0.007 0.000 0.240 284 I C 2.368 178.671 176.117 0.310 0.000 1.081 284 I CA 1.258 62.637 61.300 0.131 0.000 1.353 284 I CB -0.277 37.763 38.000 0.068 0.000 1.054 284 I HN 0.086 nan 8.210 nan 0.000 0.407 285 Q N 0.364 120.294 119.800 0.218 0.000 2.364 285 Q HA -0.143 4.201 4.340 0.007 0.000 0.207 285 Q C 1.315 177.554 176.000 0.398 0.000 0.970 285 Q CA 1.050 57.031 55.803 0.297 0.000 0.888 285 Q CB -0.257 28.483 28.738 0.003 0.000 0.951 285 Q HN 0.598 nan 8.270 nan 0.000 0.469 286 N N -0.327 118.562 118.700 0.316 0.000 2.336 286 N HA -0.047 4.697 4.740 0.007 0.000 0.189 286 N C 0.092 175.785 175.510 0.305 0.000 1.113 286 N CA -0.260 52.956 53.050 0.277 0.000 0.858 286 N CB 0.313 38.929 38.487 0.216 0.000 0.970 286 N HN 0.177 nan 8.380 nan 0.000 0.471 287 H N 1.569 120.830 119.070 0.318 0.000 2.815 287 H HA 0.031 4.591 4.556 0.007 0.000 0.350 287 H C -1.661 173.839 175.328 0.286 0.000 1.080 287 H CA -1.025 55.238 56.048 0.357 0.000 1.433 287 H CB 1.409 31.451 29.762 0.467 0.000 1.432 287 H HN -0.013 nan 8.280 nan 0.000 0.592 288 P HA -0.180 nan 4.420 nan 0.000 0.216 288 P C 1.303 178.799 177.300 0.327 0.000 1.153 288 P CA 1.512 64.680 63.100 0.114 0.000 0.858 288 P CB -0.196 31.472 31.700 -0.054 0.000 0.789 289 W N -0.960 120.632 121.300 0.487 0.000 2.465 289 W HA -0.046 4.618 4.660 0.007 0.000 0.268 289 W C 1.534 178.186 176.519 0.223 0.000 1.242 289 W CA 1.163 58.679 57.345 0.285 0.000 1.248 289 W CB -0.429 29.160 29.460 0.214 0.000 1.118 289 W HN -0.170 nan 8.180 nan 0.000 0.587 290 M N 0.818 120.598 119.600 0.301 0.000 2.561 290 M HA 0.046 4.529 4.480 0.007 0.000 0.238 290 M C 0.422 176.710 176.300 -0.019 0.000 1.131 290 M CA 0.725 56.128 55.300 0.171 0.000 1.046 290 M CB -1.032 31.884 32.600 0.527 0.000 1.532 290 M HN -0.156 nan 8.290 nan 0.000 0.497 291 Q N 0.791 120.558 119.800 -0.055 0.000 2.382 291 Q HA 0.097 4.441 4.340 0.007 0.000 0.229 291 Q C 0.122 175.985 176.000 -0.228 0.000 1.006 291 Q CA 0.234 55.963 55.803 -0.123 0.000 0.916 291 Q CB 0.365 29.074 28.738 -0.049 0.000 1.235 291 Q HN 0.213 nan 8.270 nan 0.000 0.512 292 D N -0.840 119.422 120.400 -0.230 0.000 2.751 292 D HA -0.163 4.481 4.640 0.007 0.000 0.233 292 D C -0.211 175.915 176.300 -0.291 0.000 1.149 292 D CA 0.500 54.363 54.000 -0.228 0.000 0.682 292 D CB -1.455 39.247 40.800 -0.163 0.000 1.068 292 D HN 0.286 nan 8.370 nan 0.000 0.429 293 V N -0.053 119.604 119.914 -0.428 0.000 2.999 293 V HA 0.106 4.230 4.120 0.007 0.000 0.307 293 V C 0.926 176.822 176.094 -0.329 0.000 1.084 293 V CA -0.254 61.773 62.300 -0.455 0.000 1.155 293 V CB 0.791 32.134 31.823 -0.799 0.000 0.975 293 V HN 0.209 nan 8.190 nan 0.000 0.490 294 L N 5.533 126.619 121.223 -0.228 0.000 2.456 294 L HA 0.406 4.749 4.340 0.007 0.000 0.257 294 L C 0.081 176.878 176.870 -0.122 0.000 1.162 294 L CA -0.511 54.243 54.840 -0.144 0.000 0.808 294 L CB 0.991 43.001 42.059 -0.081 0.000 1.136 294 L HN 0.517 nan 8.230 nan 0.000 0.466 295 L N 1.775 122.950 121.223 -0.081 0.000 2.439 295 L HA 0.181 4.525 4.340 0.007 0.000 0.261 295 L C -1.506 175.358 176.870 -0.010 0.000 1.153 295 L CA -1.500 53.312 54.840 -0.047 0.000 0.808 295 L CB 0.434 42.469 42.059 -0.041 0.000 1.126 295 L HN 0.375 nan 8.230 nan 0.000 0.460 296 P HA -0.221 nan 4.420 nan 0.000 0.215 296 P C 1.234 178.542 177.300 0.014 0.000 1.157 296 P CA 0.937 64.057 63.100 0.034 0.000 0.874 296 P CB 0.216 31.931 31.700 0.025 0.000 0.790 297 Q N 0.286 120.084 119.800 -0.004 0.000 2.084 297 Q HA -0.196 4.148 4.340 0.007 0.000 0.202 297 Q C 2.004 177.974 176.000 -0.050 0.000 0.978 297 Q CA 1.817 57.611 55.803 -0.017 0.000 0.844 297 Q CB -0.871 27.864 28.738 -0.005 0.000 0.898 297 Q HN 0.288 nan 8.270 nan 0.000 0.426 298 E N -1.068 119.106 120.200 -0.043 0.000 2.058 298 E HA -0.173 4.181 4.350 0.007 0.000 0.194 298 E C 1.907 178.467 176.600 -0.067 0.000 0.997 298 E CA 1.697 58.060 56.400 -0.061 0.000 0.801 298 E CB -0.119 29.548 29.700 -0.054 0.000 0.746 298 E HN 0.410 nan 8.360 nan 0.000 0.450 299 T N 0.972 115.516 114.554 -0.017 0.000 2.720 299 T HA -0.214 4.140 4.350 0.007 0.000 0.268 299 T C 1.963 176.671 174.700 0.012 0.000 1.037 299 T CA 1.304 63.433 62.100 0.048 0.000 1.144 299 T CB -0.259 68.664 68.868 0.092 0.000 0.864 299 T HN 0.269 nan 8.240 nan 0.000 0.444 300 A N 1.579 124.354 122.820 -0.075 0.000 1.873 300 A HA -0.116 4.208 4.320 0.007 0.000 0.215 300 A C 2.234 179.479 177.584 -0.565 0.000 1.186 300 A CA 1.591 53.488 52.037 -0.234 0.000 0.616 300 A CB -0.589 18.273 19.000 -0.231 0.000 0.823 300 A HN 0.550 nan 8.150 nan 0.000 0.442 301 E N -0.407 119.476 120.200 -0.528 0.000 2.085 301 E HA -0.164 4.190 4.350 0.007 0.000 0.194 301 E C 1.858 178.318 176.600 -0.232 0.000 0.994 301 E CA 1.417 57.572 56.400 -0.408 0.000 0.801 301 E CB -0.255 29.348 29.700 -0.163 0.000 0.743 301 E HN 0.726 nan 8.360 nan 0.000 0.453 302 I N -0.151 120.275 120.570 -0.239 0.000 2.480 302 I HA -0.151 4.022 4.170 0.007 0.000 0.251 302 I C 1.863 177.706 176.117 -0.457 0.000 1.124 302 I CA 0.861 61.947 61.300 -0.357 0.000 1.444 302 I CB -0.048 37.659 38.000 -0.489 0.000 1.098 302 I HN 0.161 nan 8.210 nan 0.000 0.428 303 H N -0.518 118.520 119.070 -0.053 0.000 3.046 303 H HA 0.327 4.887 4.556 0.007 0.000 0.262 303 H C 1.857 177.242 175.328 0.095 0.000 1.044 303 H CA 0.367 56.421 56.048 0.009 0.000 1.209 303 H CB 1.204 30.954 29.762 -0.020 0.000 1.507 303 H HN 0.269 nan 8.280 nan 0.000 0.507 304 L N -0.596 120.715 121.223 0.146 0.000 2.547 304 L HA 0.161 4.505 4.340 0.007 0.000 0.218 304 L C 0.938 177.956 176.870 0.247 0.000 1.048 304 L CA 0.126 55.097 54.840 0.219 0.000 0.859 304 L CB -0.019 42.160 42.059 0.199 0.000 1.128 304 L HN 0.160 nan 8.230 nan 0.000 0.483 305 H N 0.000 119.121 119.070 0.084 0.000 2.539 305 H HA 0.000 4.560 4.556 0.006 0.000 0.296 305 H CA 0.000 56.080 56.048 0.053 0.000 1.023 305 H CB 0.000 29.780 29.762 0.030 0.000 1.292 305 H HN 0.000 nan 8.280 nan 0.000 0.496