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 2xvn_1_A DATA FIRST_RESID 29 DATA SEQUENCE SNLAIYWGQG PNQLRLSHFc QETSLDIINI GFINYFPDMS PGHWPGSNFG DATA SEQUENCE NQcDGSVYVT NDGVVTKLLS GcHQIMEDIP IcQAAGKKVL LSIGGAYPPD DATA SEQUENCE QSILSEDSAV AFATFLWGAF GPVAEGWEGP RPFGDVVVDG FDFDIEHNGG DATA SEQUENCE FGYATMVNTF RQYFNQVPER KFYLSAAPQc IIPDAQLSDA IFNAAFDFIW DATA SEQUENCE IQYYNTAAcS AKSFIDTSLG TFNFDAWVTV LKASASKDAK LYVGLPASET DATA SEQUENCE AANQGYYLTP DEVESLVSTY MDRYPDTFGG IMLWEATASE NNQIDGAPYA DATA SEQUENCE DHMKDILLH 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.610 174.600 0.017 0.000 1.055 29 S CA 0.000 58.223 58.200 0.038 0.000 1.107 29 S CB 0.000 63.273 63.200 0.123 0.000 0.593 30 N N 0.265 118.954 118.700 -0.018 0.000 2.384 30 N HA 0.695 5.042 4.740 -0.654 0.000 0.301 30 N C -1.554 174.037 175.510 0.134 0.000 1.133 30 N CA -0.629 52.459 53.050 0.062 0.000 0.853 30 N CB 1.692 40.245 38.487 0.110 0.000 1.241 30 N HN 0.669 nan 8.380 nan 0.000 0.502 31 L N 1.368 122.637 121.223 0.077 0.000 2.305 31 L HA 0.718 4.665 4.340 -0.654 0.000 0.284 31 L C -0.628 176.215 176.870 -0.046 0.000 1.013 31 L CA -0.713 54.164 54.840 0.061 0.000 0.819 31 L CB 0.764 42.835 42.059 0.019 0.000 1.227 31 L HN 0.628 nan 8.230 nan 0.000 0.417 32 A N 5.717 128.459 122.820 -0.130 0.000 2.337 32 A HA 0.871 4.798 4.320 -0.654 0.000 0.331 32 A C -0.957 176.408 177.584 -0.366 0.000 1.137 32 A CA -0.525 51.243 52.037 -0.448 0.000 0.807 32 A CB 1.108 19.416 19.000 -1.153 0.000 1.250 32 A HN 0.825 nan 8.150 nan 0.000 0.468 33 I N -0.687 119.644 120.570 -0.398 0.000 3.102 33 I HA 0.555 4.333 4.170 -0.654 0.000 0.310 33 I C -1.862 174.069 176.117 -0.310 0.000 1.246 33 I CA -0.726 60.429 61.300 -0.242 0.000 0.979 33 I CB 1.838 39.738 38.000 -0.167 0.000 1.267 33 I HN 0.679 nan 8.210 nan 0.000 0.451 34 Y N 3.167 123.329 120.300 -0.230 0.000 2.361 34 Y HA 0.462 4.622 4.550 -0.649 0.000 0.332 34 Y C -0.974 174.764 175.900 -0.271 0.000 1.101 34 Y CA 0.263 58.243 58.100 -0.201 0.000 1.137 34 Y CB 1.648 40.067 38.460 -0.067 0.000 1.207 34 Y HN 0.560 nan 8.280 nan 0.000 0.463 35 W N 1.963 123.093 121.300 -0.282 0.000 3.127 35 W HA 0.584 4.848 4.660 -0.660 0.000 0.330 35 W C 0.050 176.455 176.519 -0.190 0.000 1.187 35 W CA -0.258 56.896 57.345 -0.319 0.000 1.198 35 W CB 1.981 31.258 29.460 -0.305 0.000 1.408 35 W HN 0.636 nan 8.180 nan 0.000 0.529 36 G N 2.239 110.441 108.800 -0.997 0.000 3.033 36 G HA2 -0.158 3.410 3.960 -0.654 0.000 0.208 36 G HA3 -0.158 3.410 3.960 -0.654 0.000 0.208 36 G C 0.188 174.782 174.900 -0.509 0.000 1.006 36 G CA -0.007 44.597 45.100 -0.827 0.000 0.808 36 G HN 0.356 nan 8.290 nan 0.000 0.499 37 Q N 0.739 120.295 119.800 -0.407 0.000 2.089 37 Q HA 0.351 4.299 4.340 -0.654 0.000 0.248 37 Q C 0.669 176.560 176.000 -0.182 0.000 0.828 37 Q CA 0.328 56.044 55.803 -0.145 0.000 1.102 37 Q CB 1.300 30.134 28.738 0.159 0.000 1.221 37 Q HN 0.530 nan 8.270 nan 0.000 0.455 38 G N 2.921 111.533 108.800 -0.313 0.000 2.320 38 G HA2 0.415 3.983 3.960 -0.654 0.000 0.300 38 G HA3 0.415 3.983 3.960 -0.654 0.000 0.300 38 G C -2.441 172.383 174.900 -0.127 0.000 1.126 38 G CA -1.001 43.958 45.100 -0.235 0.000 0.896 38 G HN -0.102 nan 8.290 nan 0.000 0.436 39 P HA -0.014 nan 4.420 nan 0.000 0.262 39 P C 0.303 177.586 177.300 -0.029 0.000 1.199 39 P CA 0.168 63.246 63.100 -0.037 0.000 0.763 39 P CB 0.716 32.402 31.700 -0.023 0.000 0.790 40 N N 1.040 119.730 118.700 -0.017 0.000 2.747 40 N HA -0.175 4.173 4.740 -0.654 0.000 0.249 40 N C 0.101 175.619 175.510 0.014 0.000 1.107 40 N CA 0.857 53.907 53.050 -0.000 0.000 0.707 40 N CB -1.208 37.278 38.487 -0.001 0.000 1.054 40 N HN 0.619 nan 8.380 nan 0.000 0.555 41 Q N -0.085 119.716 119.800 0.002 0.000 2.386 41 Q HA 0.101 4.049 4.340 -0.654 0.000 0.282 41 Q C 0.317 176.410 176.000 0.154 0.000 1.050 41 Q CA 0.109 55.958 55.803 0.076 0.000 0.918 41 Q CB 0.641 29.367 28.738 -0.021 0.000 1.266 41 Q HN 0.457 nan 8.270 nan 0.000 0.423 42 L N 1.809 123.152 121.223 0.201 0.000 2.472 42 L HA 0.200 4.147 4.340 -0.654 0.000 0.260 42 L C 0.949 178.050 176.870 0.385 0.000 1.209 42 L CA -0.577 54.350 54.840 0.145 0.000 0.817 42 L CB 0.090 42.069 42.059 -0.132 0.000 1.106 42 L HN 0.734 nan 8.230 nan 0.000 0.479 43 R N 0.805 121.453 120.500 0.247 0.000 2.641 43 R HA 0.119 4.067 4.340 -0.654 0.000 0.269 43 R C 0.899 177.245 176.300 0.076 0.000 1.074 43 R CA -0.681 55.582 56.100 0.271 0.000 1.133 43 R CB 0.330 30.696 30.300 0.109 0.000 1.029 43 R HN 0.484 nan 8.270 nan 0.000 0.488 44 L N 2.182 123.201 121.223 -0.340 0.000 2.187 44 L HA -0.190 3.758 4.340 -0.654 0.000 0.213 44 L C 2.068 178.700 176.870 -0.396 0.000 1.100 44 L CA 2.330 56.651 54.840 -0.865 0.000 0.765 44 L CB -0.510 40.707 42.059 -1.403 0.000 0.904 44 L HN 0.958 nan 8.230 nan 0.000 0.437 45 S N -2.402 113.144 115.700 -0.257 0.000 2.474 45 S HA -0.256 3.822 4.470 -0.654 0.000 0.235 45 S C 1.981 176.461 174.600 -0.200 0.000 0.997 45 S CA 0.993 59.074 58.200 -0.198 0.000 0.949 45 S CB -0.887 62.228 63.200 -0.141 0.000 0.766 45 S HN 0.774 nan 8.310 nan 0.000 0.517 46 H N 0.805 119.680 119.070 -0.325 0.000 2.357 46 H HA 0.076 4.240 4.556 -0.654 0.000 0.301 46 H C 1.298 176.302 175.328 -0.540 0.000 1.082 46 H CA 1.916 57.680 56.048 -0.475 0.000 1.342 46 H CB -0.383 28.969 29.762 -0.683 0.000 1.389 46 H HN 0.467 nan 8.280 nan 0.000 0.511 47 F N -0.280 119.576 119.950 -0.156 0.000 2.234 47 F HA -0.042 4.094 4.527 -0.651 0.000 0.296 47 F C 2.724 178.376 175.800 -0.246 0.000 1.089 47 F CA 0.637 58.516 58.000 -0.202 0.000 1.343 47 F CB -0.887 38.014 39.000 -0.165 0.000 1.040 47 F HN 0.271 nan 8.300 nan 0.000 0.498 48 c N -0.057 118.457 118.600 -0.144 0.000 2.398 48 c HA -0.251 3.927 4.570 -0.654 0.000 0.279 48 c C 2.470 176.462 174.090 -0.164 0.000 1.250 48 c CA 1.131 57.362 56.329 -0.163 0.000 1.786 48 c CB -1.463 40.937 42.510 -0.183 0.000 2.018 48 c HN 0.510 nan 8.230 nan 0.000 0.494 49 Q N -0.062 119.608 119.800 -0.218 0.000 2.403 49 Q HA 0.047 3.994 4.340 -0.654 0.000 0.203 49 Q C 0.803 176.675 176.000 -0.213 0.000 0.932 49 Q CA 0.094 55.766 55.803 -0.218 0.000 0.945 49 Q CB 0.100 28.676 28.738 -0.271 0.000 1.045 49 Q HN 0.674 nan 8.270 nan 0.000 0.511 50 E N 0.463 120.550 120.200 -0.189 0.000 2.052 50 E HA 0.040 3.997 4.350 -0.654 0.000 0.283 50 E C 0.066 176.614 176.600 -0.085 0.000 1.071 50 E CA -0.139 56.187 56.400 -0.123 0.000 0.851 50 E CB 0.756 30.432 29.700 -0.039 0.000 1.066 50 E HN 0.102 nan 8.360 nan 0.000 0.396 51 T N 1.623 116.125 114.554 -0.086 0.000 2.867 51 T HA -0.179 3.779 4.350 -0.654 0.000 0.268 51 T C 1.884 176.547 174.700 -0.062 0.000 1.057 51 T CA 1.346 63.401 62.100 -0.075 0.000 1.136 51 T CB -0.094 68.732 68.868 -0.071 0.000 0.874 51 T HN 0.542 nan 8.240 nan 0.000 0.466 52 S N 1.254 116.920 115.700 -0.055 0.000 2.442 52 S HA 0.031 4.109 4.470 -0.654 0.000 0.236 52 S C 0.785 175.359 174.600 -0.043 0.000 1.007 52 S CA 0.356 58.528 58.200 -0.046 0.000 0.965 52 S CB -0.806 62.368 63.200 -0.043 0.000 0.773 52 S HN 0.430 nan 8.310 nan 0.000 0.504 53 L N 2.143 123.336 121.223 -0.049 0.000 2.305 53 L HA 0.346 4.294 4.340 -0.654 0.000 0.281 53 L C 0.498 177.318 176.870 -0.084 0.000 1.085 53 L CA -0.334 54.468 54.840 -0.063 0.000 0.813 53 L CB 0.880 42.902 42.059 -0.062 0.000 1.157 53 L HN 0.164 nan 8.230 nan 0.000 0.436 54 D N 3.287 123.629 120.400 -0.097 0.000 2.423 54 D HA 0.310 4.557 4.640 -0.654 0.000 0.212 54 D C 0.286 176.491 176.300 -0.159 0.000 1.060 54 D CA 0.725 54.660 54.000 -0.109 0.000 0.872 54 D CB 1.613 42.362 40.800 -0.086 0.000 1.012 54 D HN 0.301 nan 8.370 nan 0.000 0.503 55 I N 1.171 121.620 120.570 -0.202 0.000 2.656 55 I HA 0.360 4.138 4.170 -0.654 0.000 0.292 55 I C -1.189 174.751 176.117 -0.295 0.000 1.144 55 I CA -0.693 60.451 61.300 -0.261 0.000 1.038 55 I CB 2.923 40.711 38.000 -0.353 0.000 1.244 55 I HN -0.324 nan 8.210 nan 0.000 0.420 56 I N 5.115 125.524 120.570 -0.268 0.000 2.512 56 I HA 0.318 4.096 4.170 -0.654 0.000 0.287 56 I C -0.770 175.177 176.117 -0.285 0.000 1.069 56 I CA -0.553 60.576 61.300 -0.285 0.000 1.056 56 I CB 1.839 39.702 38.000 -0.229 0.000 1.229 56 I HN 0.442 nan 8.210 nan 0.000 0.429 57 N N 7.293 125.736 118.700 -0.427 0.000 2.426 57 N HA 0.504 4.852 4.740 -0.654 0.000 0.275 57 N C -0.712 174.652 175.510 -0.242 0.000 1.019 57 N CA -0.295 52.494 53.050 -0.435 0.000 0.941 57 N CB 2.258 40.144 38.487 -1.002 0.000 1.123 57 N HN 0.469 nan 8.380 nan 0.000 0.486 58 I N 1.207 121.741 120.570 -0.060 0.000 2.312 58 I HA 0.290 4.068 4.170 -0.654 0.000 0.290 58 I C 0.871 177.024 176.117 0.060 0.000 1.008 58 I CA -0.607 60.760 61.300 0.110 0.000 1.226 58 I CB 1.334 39.439 38.000 0.175 0.000 1.371 58 I HN 0.367 nan 8.210 nan 0.000 0.468 59 G N 6.193 114.862 108.800 -0.218 0.000 2.372 59 G HA2 0.750 4.318 3.960 -0.654 0.000 0.323 59 G HA3 0.750 4.318 3.960 -0.654 0.000 0.323 59 G C -1.201 173.437 174.900 -0.436 0.000 1.152 59 G CA -0.145 44.327 45.100 -1.047 0.000 0.906 59 G HN 0.350 nan 8.290 nan 0.000 0.460 60 F N 0.733 120.627 119.950 -0.094 0.000 2.678 60 F HA 0.336 4.465 4.527 -0.662 0.000 0.308 60 F C -0.326 175.444 175.800 -0.050 0.000 1.118 60 F CA -1.180 56.849 58.000 0.048 0.000 0.959 60 F CB 1.742 40.792 39.000 0.083 0.000 1.305 60 F HN 0.192 nan 8.300 nan 0.000 0.443 61 I N 3.584 124.375 120.570 0.368 0.000 2.389 61 I HA 0.091 3.869 4.170 -0.654 0.000 0.295 61 I C 0.582 176.952 176.117 0.422 0.000 1.117 61 I CA 0.144 61.671 61.300 0.378 0.000 1.317 61 I CB -0.131 38.136 38.000 0.443 0.000 1.431 61 I HN 0.627 nan 8.210 nan 0.000 0.521 62 N N 5.357 124.193 118.700 0.226 0.000 2.197 62 N HA -0.055 4.292 4.740 -0.654 0.000 0.201 62 N C -0.423 174.875 175.510 -0.354 0.000 1.148 62 N CA 0.027 53.045 53.050 -0.053 0.000 0.883 62 N CB 0.217 38.538 38.487 -0.277 0.000 1.012 62 N HN 0.320 nan 8.380 nan 0.000 0.507 63 Y N 0.885 121.332 120.300 0.245 0.000 2.342 63 Y HA 0.470 4.629 4.550 -0.652 0.000 0.338 63 Y C -0.303 175.768 175.900 0.284 0.000 0.965 63 Y CA -1.114 57.068 58.100 0.137 0.000 1.159 63 Y CB 0.672 39.176 38.460 0.073 0.000 1.157 63 Y HN -0.238 nan 8.280 nan 0.000 0.486 64 F N 4.015 123.928 119.950 -0.062 0.000 2.377 64 F HA 0.356 4.493 4.527 -0.650 0.000 0.328 64 F C -1.356 174.223 175.800 -0.368 0.000 1.094 64 F CA -3.495 54.258 58.000 -0.411 0.000 1.093 64 F CB 0.858 39.713 39.000 -0.242 0.000 1.214 64 F HN 0.304 nan 8.300 nan 0.000 0.518 65 P HA -0.152 nan 4.420 nan 0.000 0.216 65 P C 0.998 178.241 177.300 -0.094 0.000 1.150 65 P CA 1.546 64.530 63.100 -0.194 0.000 0.843 65 P CB 0.310 31.881 31.700 -0.215 0.000 0.787 66 D N -0.929 119.448 120.400 -0.040 0.000 2.178 66 D HA -0.075 4.172 4.640 -0.654 0.000 0.202 66 D C 1.396 177.632 176.300 -0.108 0.000 0.974 66 D CA 1.179 55.165 54.000 -0.024 0.000 0.841 66 D CB -0.218 40.607 40.800 0.041 0.000 0.953 66 D HN 0.268 nan 8.370 nan 0.000 0.478 67 M N -0.881 118.670 119.600 -0.081 0.000 2.771 67 M HA 0.359 4.447 4.480 -0.654 0.000 0.341 67 M C -0.376 175.871 176.300 -0.089 0.000 1.226 67 M CA -0.193 55.050 55.300 -0.094 0.000 0.955 67 M CB 0.370 32.929 32.600 -0.068 0.000 1.318 67 M HN -0.374 nan 8.290 nan 0.000 0.514 68 S N 2.140 117.772 115.700 -0.113 0.000 2.542 68 S HA 0.716 4.794 4.470 -0.654 0.000 0.293 68 S C -2.703 171.830 174.600 -0.112 0.000 1.089 68 S CA -0.906 57.247 58.200 -0.079 0.000 0.961 68 S CB 2.061 65.264 63.200 0.006 0.000 1.062 68 S HN 0.186 nan 8.310 nan 0.000 0.483 69 P HA 0.133 nan 4.420 nan 0.000 0.256 69 P C 0.875 178.121 177.300 -0.090 0.000 1.173 69 P CA 1.166 64.203 63.100 -0.105 0.000 0.768 69 P CB -0.301 31.335 31.700 -0.106 0.000 0.758 70 G N 3.622 112.380 108.800 -0.070 0.000 2.176 70 G HA2 -0.296 3.272 3.960 -0.654 0.000 0.253 70 G HA3 -0.296 3.272 3.960 -0.654 0.000 0.253 70 G C 0.391 175.458 174.900 0.279 0.000 0.979 70 G CA 0.338 45.445 45.100 0.012 0.000 0.641 70 G HN 0.653 nan 8.290 nan 0.000 0.530 71 H N -3.281 115.830 119.070 0.067 0.000 2.921 71 H HA -0.144 4.019 4.556 -0.655 0.000 0.281 71 H C 0.637 176.014 175.328 0.081 0.000 1.165 71 H CA 1.395 57.480 56.048 0.062 0.000 1.151 71 H CB -1.611 28.189 29.762 0.062 0.000 1.311 71 H HN 0.643 nan 8.280 nan 0.000 0.361 72 W N 1.842 123.061 121.300 -0.134 0.000 2.316 72 W HA 0.356 4.626 4.660 -0.649 0.000 0.321 72 W C -1.914 174.406 176.519 -0.331 0.000 1.203 72 W CA -2.322 54.820 57.345 -0.339 0.000 1.214 72 W CB 0.335 29.712 29.460 -0.139 0.000 1.169 72 W HN -0.053 nan 8.180 nan 0.000 0.561 73 P HA 0.335 nan 4.420 nan 0.000 0.276 73 P C -0.127 177.313 177.300 0.235 0.000 1.244 73 P CA -0.130 62.939 63.100 -0.051 0.000 0.801 73 P CB 1.322 33.022 31.700 -0.000 0.000 1.006 74 G N -0.014 109.011 108.800 0.376 0.000 2.685 74 G HA2 0.655 4.223 3.960 -0.654 0.000 0.298 74 G HA3 0.655 4.223 3.960 -0.654 0.000 0.298 74 G C -1.105 174.094 174.900 0.499 0.000 1.277 74 G CA -0.668 44.704 45.100 0.454 0.000 0.986 74 G HN 0.635 nan 8.290 nan 0.000 0.487 75 S N -0.518 115.442 115.700 0.434 0.000 2.588 75 S HA 0.717 4.795 4.470 -0.654 0.000 0.275 75 S C -1.182 173.444 174.600 0.043 0.000 1.130 75 S CA -1.028 57.282 58.200 0.184 0.000 0.855 75 S CB 2.388 65.757 63.200 0.282 0.000 1.116 75 S HN 0.822 nan 8.310 nan 0.000 0.472 76 N N 0.153 118.640 118.700 -0.356 0.000 2.369 76 N HA 0.394 4.742 4.740 -0.654 0.000 0.287 76 N C -2.036 173.152 175.510 -0.536 0.000 1.067 76 N CA -0.462 52.464 53.050 -0.206 0.000 0.888 76 N CB 1.465 40.001 38.487 0.081 0.000 1.616 76 N HN 0.617 nan 8.380 nan 0.000 0.482 77 F N 2.226 122.271 119.950 0.158 0.000 2.841 77 F HA 0.366 4.498 4.527 -0.659 0.000 0.358 77 F C 1.487 177.248 175.800 -0.064 0.000 1.261 77 F CA 0.294 58.317 58.000 0.038 0.000 1.233 77 F CB 0.464 39.531 39.000 0.111 0.000 1.008 77 F HN 0.800 nan 8.300 nan 0.000 0.507 78 G N 2.366 111.210 108.800 0.073 0.000 2.629 78 G HA2 -0.482 3.086 3.960 -0.654 0.000 0.313 78 G HA3 -0.482 3.086 3.960 -0.654 0.000 0.313 78 G C 1.210 176.147 174.900 0.062 0.000 1.217 78 G CA 0.864 45.980 45.100 0.026 0.000 0.994 78 G HN 0.463 nan 8.290 nan 0.000 0.549 79 N N 1.159 119.876 118.700 0.028 0.000 2.461 79 N HA 0.077 4.425 4.740 -0.654 0.000 0.188 79 N C 0.787 176.361 175.510 0.105 0.000 1.134 79 N CA 1.058 54.144 53.050 0.061 0.000 0.878 79 N CB 0.131 38.644 38.487 0.042 0.000 0.972 79 N HN 0.685 nan 8.380 nan 0.000 0.456 80 Q N 0.335 120.215 119.800 0.133 0.000 2.230 80 Q HA 0.427 4.375 4.340 -0.654 0.000 0.253 80 Q C -0.351 175.794 176.000 0.242 0.000 0.919 80 Q CA -0.091 55.826 55.803 0.190 0.000 0.908 80 Q CB 1.889 30.757 28.738 0.217 0.000 1.245 80 Q HN 0.363 nan 8.270 nan 0.000 0.437 81 c N 0.776 119.504 118.600 0.214 0.000 0.168 81 c HA -0.137 4.040 4.570 -0.654 0.000 0.017 81 c C 0.661 174.863 174.090 0.186 0.000 0.171 81 c CA -0.463 55.995 56.329 0.215 0.000 0.499 81 c CB -0.824 41.859 42.510 0.287 0.000 3.212 81 c HN 1.061 nan 8.230 nan 0.000 1.118 82 D N 0.003 120.511 120.400 0.179 0.000 2.324 82 D HA 0.400 4.648 4.640 -0.654 0.000 0.235 82 D C 1.520 177.894 176.300 0.123 0.000 1.095 82 D CA 1.185 55.277 54.000 0.153 0.000 0.871 82 D CB -0.286 40.618 40.800 0.172 0.000 0.906 82 D HN 2.157 nan 8.370 nan 0.000 0.522 83 G N -0.562 108.318 108.800 0.133 0.000 2.253 83 G HA2 -0.306 3.262 3.960 -0.654 0.000 0.251 83 G HA3 -0.306 3.262 3.960 -0.654 0.000 0.251 83 G C 0.500 175.455 174.900 0.092 0.000 0.998 83 G CA 0.259 45.427 45.100 0.113 0.000 0.621 83 G HN 0.444 nan 8.290 nan 0.000 0.524 84 S N 0.223 115.970 115.700 0.078 0.000 2.562 84 S HA 0.518 4.596 4.470 -0.654 0.000 0.281 84 S C 0.506 175.125 174.600 0.031 0.000 1.333 84 S CA 0.223 58.447 58.200 0.040 0.000 1.052 84 S CB 1.772 64.983 63.200 0.019 0.000 0.884 84 S HN 1.481 nan 8.310 nan 0.000 0.506 85 V N 1.193 121.121 119.914 0.023 0.000 2.769 85 V HA 0.567 4.295 4.120 -0.654 0.000 0.312 85 V C -0.928 175.191 176.094 0.042 0.000 1.061 85 V CA -1.237 61.107 62.300 0.072 0.000 0.931 85 V CB 0.398 32.278 31.823 0.095 0.000 1.010 85 V HN 0.743 nan 8.190 nan 0.000 0.433 86 Y N 1.684 122.085 120.300 0.167 0.000 2.578 86 Y HA 0.445 4.602 4.550 -0.654 0.000 0.339 86 Y C 0.682 176.560 175.900 -0.037 0.000 1.231 86 Y CA 0.281 58.460 58.100 0.133 0.000 1.461 86 Y CB 0.809 39.473 38.460 0.341 0.000 1.323 86 Y HN 0.533 nan 8.280 nan 0.000 0.590 87 V N 2.042 121.995 119.914 0.066 0.000 2.667 87 V HA 0.390 4.118 4.120 -0.654 0.000 0.308 87 V C 0.217 176.177 176.094 -0.223 0.000 1.048 87 V CA -1.010 61.224 62.300 -0.111 0.000 0.928 87 V CB 1.703 33.485 31.823 -0.068 0.000 1.004 87 V HN 0.925 nan 8.190 nan 0.000 0.444 88 T N -0.104 114.214 114.554 -0.392 0.000 2.814 88 T HA 0.172 4.130 4.350 -0.654 0.000 0.284 88 T C 0.906 175.518 174.700 -0.147 0.000 0.998 88 T CA -0.557 61.292 62.100 -0.418 0.000 0.935 88 T CB 0.295 68.847 68.868 -0.527 0.000 1.167 88 T HN 0.530 nan 8.240 nan 0.000 0.545 89 N N 0.583 119.243 118.700 -0.067 0.000 2.635 89 N HA -0.044 4.304 4.740 -0.654 0.000 0.191 89 N C 0.146 175.633 175.510 -0.039 0.000 1.155 89 N CA 0.662 53.697 53.050 -0.026 0.000 0.927 89 N CB -0.302 38.187 38.487 0.003 0.000 0.976 89 N HN 0.590 nan 8.380 nan 0.000 0.448 90 D N -1.348 119.010 120.400 -0.070 0.000 2.431 90 D HA 0.212 4.459 4.640 -0.654 0.000 0.213 90 D C 1.120 177.379 176.300 -0.067 0.000 1.130 90 D CA 0.161 54.125 54.000 -0.060 0.000 0.834 90 D CB 0.267 41.032 40.800 -0.060 0.000 0.985 90 D HN 0.187 nan 8.370 nan 0.000 0.504 91 G N 0.446 109.199 108.800 -0.079 0.000 2.155 91 G HA2 -0.289 3.279 3.960 -0.654 0.000 0.257 91 G HA3 -0.289 3.279 3.960 -0.654 0.000 0.257 91 G C 0.365 175.207 174.900 -0.097 0.000 0.983 91 G CA 0.383 45.438 45.100 -0.074 0.000 0.676 91 G HN 0.291 nan 8.290 nan 0.000 0.528 92 V N 1.014 120.842 119.914 -0.144 0.000 2.488 92 V HA 0.405 4.133 4.120 -0.654 0.000 0.277 92 V C 1.064 177.048 176.094 -0.183 0.000 1.046 92 V CA -0.570 61.635 62.300 -0.158 0.000 0.986 92 V CB 1.673 33.386 31.823 -0.183 0.000 0.989 92 V HN 0.256 nan 8.190 nan 0.000 0.475 93 V N 5.617 125.457 119.914 -0.124 0.000 2.455 93 V HA 0.293 4.021 4.120 -0.654 0.000 0.273 93 V C 0.885 176.916 176.094 -0.104 0.000 1.045 93 V CA -0.028 62.215 62.300 -0.095 0.000 0.976 93 V CB 0.967 32.755 31.823 -0.059 0.000 0.993 93 V HN 1.106 nan 8.190 nan 0.000 0.475 94 T N 2.215 116.719 114.554 -0.084 0.000 2.902 94 T HA 0.419 4.377 4.350 -0.654 0.000 0.287 94 T C 0.540 175.253 174.700 0.022 0.000 1.048 94 T CA -0.520 61.560 62.100 -0.034 0.000 0.941 94 T CB 1.210 70.097 68.868 0.033 0.000 1.432 94 T HN 0.513 nan 8.240 nan 0.000 0.586 95 K N -0.688 119.758 120.400 0.075 0.000 2.413 95 K HA 0.331 4.259 4.320 -0.654 0.000 0.204 95 K C -0.365 176.363 176.600 0.212 0.000 1.041 95 K CA -0.412 55.885 56.287 0.016 0.000 1.082 95 K CB 0.338 32.694 32.500 -0.241 0.000 0.871 95 K HN 0.250 nan 8.250 nan 0.000 0.535 96 L N 1.724 123.161 121.223 0.357 0.000 2.371 96 L HA 0.281 4.229 4.340 -0.654 0.000 0.272 96 L C -0.535 176.610 176.870 0.459 0.000 1.124 96 L CA -0.310 54.832 54.840 0.502 0.000 0.816 96 L CB 0.666 43.145 42.059 0.700 0.000 1.129 96 L HN -0.002 nan 8.230 nan 0.000 0.448 97 L N 3.700 125.198 121.223 0.459 0.000 2.290 97 L HA 0.292 4.239 4.340 -0.654 0.000 0.284 97 L C 1.063 178.085 176.870 0.253 0.000 1.078 97 L CA 0.042 55.089 54.840 0.344 0.000 0.815 97 L CB 1.216 43.529 42.059 0.424 0.000 1.162 97 L HN 0.867 nan 8.230 nan 0.000 0.435 98 S N 0.069 115.739 115.700 -0.050 0.000 2.502 98 S HA 0.103 4.181 4.470 -0.654 0.000 0.215 98 S C 1.066 175.547 174.600 -0.198 0.000 1.009 98 S CA 0.238 58.183 58.200 -0.425 0.000 0.908 98 S CB 0.427 63.028 63.200 -0.997 0.000 0.801 98 S HN 0.691 nan 8.310 nan 0.000 0.505 99 G N 0.728 109.473 108.800 -0.091 0.000 4.637 99 G HA2 0.385 3.953 3.960 -0.654 0.000 0.308 99 G HA3 0.385 3.953 3.960 -0.654 0.000 0.308 99 G C -0.245 174.517 174.900 -0.229 0.000 1.377 99 G CA -0.431 44.544 45.100 -0.208 0.000 1.176 99 G HN 0.446 nan 8.290 nan 0.000 0.601 100 c N 1.418 119.938 118.600 -0.135 0.000 2.861 100 c HA 0.267 4.445 4.570 -0.654 0.000 0.542 100 c C 1.584 175.657 174.090 -0.030 0.000 1.074 100 c CA -0.537 55.825 56.329 0.055 0.000 1.232 100 c CB -2.023 40.663 42.510 0.293 0.000 1.433 100 c HN 0.750 nan 8.230 nan 0.000 0.606 101 H N -0.055 119.091 119.070 0.127 0.000 2.363 101 H HA -0.104 4.060 4.556 -0.653 0.000 0.301 101 H C 2.168 177.521 175.328 0.042 0.000 1.074 101 H CA 1.456 57.556 56.048 0.086 0.000 1.354 101 H CB 0.112 29.916 29.762 0.069 0.000 1.397 101 H HN 0.603 nan 8.280 nan 0.000 0.516 102 Q N 0.095 119.976 119.800 0.136 0.000 2.170 102 Q HA -0.116 3.831 4.340 -0.654 0.000 0.203 102 Q C 2.074 178.042 176.000 -0.053 0.000 0.976 102 Q CA 1.275 57.109 55.803 0.052 0.000 0.858 102 Q CB 0.031 28.820 28.738 0.085 0.000 0.907 102 Q HN 0.540 nan 8.270 nan 0.000 0.433 103 I N 0.269 120.779 120.570 -0.100 0.000 2.277 103 I HA -0.240 3.538 4.170 -0.654 0.000 0.243 103 I C 2.539 178.408 176.117 -0.414 0.000 1.094 103 I CA 0.688 61.791 61.300 -0.327 0.000 1.393 103 I CB -0.179 37.544 38.000 -0.462 0.000 1.078 103 I HN 0.268 nan 8.210 nan 0.000 0.417 104 M N 1.092 120.545 119.600 -0.245 0.000 2.073 104 M HA -0.306 3.782 4.480 -0.654 0.000 0.258 104 M C 2.089 178.341 176.300 -0.080 0.000 1.070 104 M CA 2.112 57.353 55.300 -0.098 0.000 1.103 104 M CB -0.182 32.468 32.600 0.083 0.000 1.321 104 M HN 0.125 nan 8.290 nan 0.000 0.405 105 E N 0.091 120.263 120.200 -0.048 0.000 2.077 105 E HA -0.212 3.746 4.350 -0.654 0.000 0.193 105 E C 1.512 178.054 176.600 -0.096 0.000 0.989 105 E CA 1.666 58.039 56.400 -0.045 0.000 0.800 105 E CB -0.047 29.642 29.700 -0.019 0.000 0.746 105 E HN 0.600 nan 8.360 nan 0.000 0.452 106 D N -0.096 120.212 120.400 -0.153 0.000 2.249 106 D HA 0.005 4.253 4.640 -0.654 0.000 0.205 106 D C 1.804 177.961 176.300 -0.237 0.000 0.962 106 D CA 0.403 54.281 54.000 -0.203 0.000 0.860 106 D CB 0.053 40.693 40.800 -0.267 0.000 0.955 106 D HN 0.141 nan 8.370 nan 0.000 0.505 107 I N 1.293 121.703 120.570 -0.266 0.000 2.286 107 I HA -0.181 3.597 4.170 -0.654 0.000 0.248 107 I C -0.720 175.298 176.117 -0.166 0.000 1.115 107 I CA 1.029 62.178 61.300 -0.250 0.000 1.392 107 I CB -0.972 36.860 38.000 -0.280 0.000 1.065 107 I HN 0.002 nan 8.210 nan 0.000 0.418 108 P HA -0.128 nan 4.420 nan 0.000 0.217 108 P C 1.792 179.036 177.300 -0.093 0.000 1.150 108 P CA 1.447 64.493 63.100 -0.090 0.000 0.832 108 P CB -0.001 31.659 31.700 -0.067 0.000 0.787 109 I N -1.032 119.474 120.570 -0.107 0.000 2.076 109 I HA -0.341 3.437 4.170 -0.654 0.000 0.237 109 I C 2.427 178.473 176.117 -0.117 0.000 1.059 109 I CA 1.542 62.777 61.300 -0.108 0.000 1.317 109 I CB -1.399 36.529 38.000 -0.120 0.000 1.037 109 I HN 0.036 nan 8.210 nan 0.000 0.398 110 c N 0.561 119.075 118.600 -0.145 0.000 2.363 110 c HA -0.265 3.912 4.570 -0.654 0.000 0.274 110 c C 2.998 177.017 174.090 -0.118 0.000 1.183 110 c CA 1.579 57.821 56.329 -0.146 0.000 1.771 110 c CB -1.271 41.128 42.510 -0.185 0.000 2.059 110 c HN 0.550 nan 8.230 nan 0.000 0.455 111 Q N 0.089 119.824 119.800 -0.109 0.000 2.083 111 Q HA -0.048 3.899 4.340 -0.654 0.000 0.198 111 Q C 2.432 178.387 176.000 -0.074 0.000 0.969 111 Q CA 1.472 57.223 55.803 -0.087 0.000 0.838 111 Q CB -0.393 28.298 28.738 -0.078 0.000 0.900 111 Q HN 0.733 nan 8.270 nan 0.000 0.436 112 A N 1.094 123.871 122.820 -0.073 0.000 2.131 112 A HA -0.084 3.844 4.320 -0.654 0.000 0.220 112 A C 1.993 179.539 177.584 -0.064 0.000 1.158 112 A CA 1.503 53.502 52.037 -0.063 0.000 0.665 112 A CB -0.432 18.532 19.000 -0.061 0.000 0.795 112 A HN 0.357 nan 8.150 nan 0.000 0.460 113 A N -2.186 120.589 122.820 -0.075 0.000 2.379 113 A HA 0.467 4.395 4.320 -0.654 0.000 0.236 113 A C 1.587 179.128 177.584 -0.070 0.000 1.272 113 A CA 0.970 52.962 52.037 -0.075 0.000 0.886 113 A CB -0.713 18.235 19.000 -0.088 0.000 0.962 113 A HN 1.781 nan 8.150 nan 0.000 0.504 114 G N -0.559 108.201 108.800 -0.066 0.000 2.176 114 G HA2 -0.216 3.352 3.960 -0.654 0.000 0.232 114 G HA3 -0.216 3.352 3.960 -0.654 0.000 0.232 114 G C 0.199 175.056 174.900 -0.072 0.000 0.986 114 G CA 0.270 45.334 45.100 -0.059 0.000 0.643 114 G HN 0.522 nan 8.290 nan 0.000 0.522 115 K N 0.620 120.968 120.400 -0.088 0.000 2.118 115 K HA 0.540 4.468 4.320 -0.654 0.000 0.267 115 K C 0.109 176.645 176.600 -0.108 0.000 0.991 115 K CA -0.469 55.753 56.287 -0.108 0.000 0.916 115 K CB 1.164 33.591 32.500 -0.122 0.000 1.041 115 K HN 0.127 nan 8.250 nan 0.000 0.455 116 K N 1.164 121.486 120.400 -0.129 0.000 2.130 116 K HA 0.389 4.317 4.320 -0.654 0.000 0.268 116 K C -0.902 175.633 176.600 -0.109 0.000 0.983 116 K CA -0.654 55.565 56.287 -0.113 0.000 0.893 116 K CB 1.616 34.002 32.500 -0.191 0.000 1.066 116 K HN 0.148 nan 8.250 nan 0.000 0.450 117 V N 4.893 124.762 119.914 -0.075 0.000 2.482 117 V HA 0.360 4.088 4.120 -0.654 0.000 0.295 117 V C -0.867 175.188 176.094 -0.065 0.000 1.026 117 V CA -0.792 61.449 62.300 -0.097 0.000 0.856 117 V CB 1.137 32.884 31.823 -0.127 0.000 1.001 117 V HN 0.575 nan 8.190 nan 0.000 0.424 118 L N 5.178 126.364 121.223 -0.061 0.000 2.342 118 L HA 0.648 4.595 4.340 -0.654 0.000 0.271 118 L C -0.722 176.111 176.870 -0.062 0.000 1.008 118 L CA -0.921 53.895 54.840 -0.040 0.000 0.818 118 L CB 2.014 44.138 42.059 0.107 0.000 1.296 118 L HN 0.445 nan 8.230 nan 0.000 0.427 119 L N 1.678 122.832 121.223 -0.115 0.000 2.264 119 L HA 0.451 4.398 4.340 -0.654 0.000 0.289 119 L C 0.073 177.011 176.870 0.114 0.000 1.044 119 L CA 0.481 55.313 54.840 -0.014 0.000 0.807 119 L CB 1.576 43.562 42.059 -0.121 0.000 1.192 119 L HN 0.588 nan 8.230 nan 0.000 0.425 120 S N 4.956 120.768 115.700 0.187 0.000 2.554 120 S HA 0.631 4.709 4.470 -0.654 0.000 0.278 120 S C -0.248 174.614 174.600 0.437 0.000 1.242 120 S CA -0.529 57.871 58.200 0.333 0.000 1.051 120 S CB 0.333 63.825 63.200 0.487 0.000 0.986 120 S HN 0.549 nan 8.310 nan 0.000 0.502 121 I N 4.597 125.333 120.570 0.277 0.000 2.328 121 I HA 0.565 4.343 4.170 -0.654 0.000 0.287 121 I C 0.954 177.225 176.117 0.256 0.000 1.012 121 I CA 0.280 61.684 61.300 0.173 0.000 1.195 121 I CB 0.995 38.816 38.000 -0.299 0.000 1.350 121 I HN 0.978 nan 8.210 nan 0.000 0.464 122 G N 4.150 113.143 108.800 0.322 0.000 2.591 122 G HA2 0.266 3.834 3.960 -0.654 0.000 0.226 122 G HA3 0.266 3.834 3.960 -0.654 0.000 0.226 122 G C 0.301 174.893 174.900 -0.514 0.000 1.598 122 G CA 0.028 45.215 45.100 0.145 0.000 1.349 122 G HN 1.462 nan 8.290 nan 0.000 0.493 123 G N -0.893 107.413 108.800 -0.823 0.000 2.698 123 G HA2 0.344 3.912 3.960 -0.654 0.000 0.225 123 G HA3 0.344 3.912 3.960 -0.654 0.000 0.225 123 G C 1.100 175.693 174.900 -0.511 0.000 1.345 123 G CA 1.620 45.943 45.100 -1.295 0.000 0.871 123 G HN 2.301 nan 8.290 nan 0.000 0.540 124 A N -1.264 121.348 122.820 -0.346 0.000 1.935 124 A HA 0.500 4.428 4.320 -0.654 0.000 0.214 124 A C 0.886 178.501 177.584 0.052 0.000 1.178 124 A CA 2.215 54.217 52.037 -0.060 0.000 0.640 124 A CB 0.006 18.975 19.000 -0.051 0.000 0.825 124 A HN 1.790 nan 8.150 nan 0.000 0.447 125 Y N 0.529 120.744 120.300 -0.142 0.000 2.425 125 Y HA 0.548 4.705 4.550 -0.655 0.000 0.344 125 Y C -2.716 173.040 175.900 -0.240 0.000 0.969 125 Y CA -2.695 55.314 58.100 -0.152 0.000 1.052 125 Y CB 2.198 40.620 38.460 -0.064 0.000 1.215 125 Y HN 0.050 nan 8.280 nan 0.000 0.451 126 P HA 0.341 nan 4.420 nan 0.000 0.281 126 P C -2.690 174.065 177.300 -0.908 0.000 1.264 126 P CA -1.968 60.222 63.100 -1.516 0.000 0.824 126 P CB 1.593 32.612 31.700 -1.135 0.000 1.092 127 P HA 0.096 nan 4.420 nan 0.000 0.258 127 P C -0.267 176.654 177.300 -0.633 0.000 1.416 127 P CA 0.461 62.930 63.100 -1.052 0.000 0.927 127 P CB -0.120 31.064 31.700 -0.859 0.000 1.444 128 D N -1.179 118.939 120.400 -0.471 0.000 2.891 128 D HA 0.121 4.368 4.640 -0.654 0.000 0.332 128 D C -0.312 175.823 176.300 -0.275 0.000 1.369 128 D CA -0.346 53.477 54.000 -0.294 0.000 0.827 128 D CB 0.127 40.789 40.800 -0.229 0.000 1.141 128 D HN -0.076 nan 8.370 nan 0.000 0.464 129 Q N 0.419 120.001 119.800 -0.364 0.000 2.356 129 Q HA 0.624 4.572 4.340 -0.654 0.000 0.270 129 Q C -0.429 175.348 176.000 -0.372 0.000 1.058 129 Q CA -0.468 55.025 55.803 -0.518 0.000 0.802 129 Q CB 2.478 30.614 28.738 -1.003 0.000 1.303 129 Q HN 0.376 nan 8.270 nan 0.000 0.444 130 S N 1.290 116.939 115.700 -0.086 0.000 2.714 130 S HA 0.693 4.771 4.470 -0.654 0.000 0.280 130 S C -1.219 173.648 174.600 0.445 0.000 1.200 130 S CA -0.711 57.670 58.200 0.301 0.000 0.900 130 S CB 0.786 64.088 63.200 0.170 0.000 1.235 130 S HN 0.433 nan 8.310 nan 0.000 0.512 131 I N 1.463 122.227 120.570 0.325 0.000 2.498 131 I HA 0.398 4.176 4.170 -0.654 0.000 0.290 131 I C 0.006 176.218 176.117 0.158 0.000 1.032 131 I CA -0.827 60.623 61.300 0.249 0.000 1.073 131 I CB 1.916 40.031 38.000 0.191 0.000 1.251 131 I HN 0.631 nan 8.210 nan 0.000 0.426 132 L N 3.513 124.783 121.223 0.078 0.000 2.515 132 L HA 0.205 4.153 4.340 -0.654 0.000 0.223 132 L C 0.687 177.459 176.870 -0.164 0.000 1.079 132 L CA 0.295 55.070 54.840 -0.108 0.000 0.857 132 L CB 0.079 42.105 42.059 -0.056 0.000 1.050 132 L HN 0.723 nan 8.230 nan 0.000 0.476 133 S N -2.413 113.364 115.700 0.129 0.000 2.685 133 S HA 0.356 4.434 4.470 -0.654 0.000 0.282 133 S C 0.372 175.220 174.600 0.414 0.000 1.159 133 S CA -0.829 57.522 58.200 0.251 0.000 0.833 133 S CB 1.662 64.930 63.200 0.113 0.000 1.151 133 S HN -0.066 nan 8.310 nan 0.000 0.485 134 E N 0.867 121.244 120.200 0.295 0.000 2.208 134 E HA -0.083 3.875 4.350 -0.654 0.000 0.193 134 E C 0.720 177.351 176.600 0.052 0.000 0.988 134 E CA 0.913 57.372 56.400 0.098 0.000 0.828 134 E CB -0.309 29.408 29.700 0.029 0.000 0.763 134 E HN 0.610 nan 8.360 nan 0.000 0.478 135 D N 1.033 121.474 120.400 0.069 0.000 2.084 135 D HA -0.124 4.124 4.640 -0.654 0.000 0.194 135 D C 2.142 178.479 176.300 0.062 0.000 0.990 135 D CA 1.892 55.919 54.000 0.046 0.000 0.826 135 D CB -0.275 40.549 40.800 0.039 0.000 0.971 135 D HN 0.191 nan 8.370 nan 0.000 0.453 136 S N 0.613 116.368 115.700 0.091 0.000 2.423 136 S HA -0.031 4.047 4.470 -0.654 0.000 0.231 136 S C 2.096 176.779 174.600 0.139 0.000 1.014 136 S CA 1.155 59.421 58.200 0.110 0.000 0.965 136 S CB -0.121 63.152 63.200 0.122 0.000 0.785 136 S HN 0.223 nan 8.310 nan 0.000 0.495 137 A N 1.378 124.268 122.820 0.116 0.000 1.929 137 A HA 0.175 4.103 4.320 -0.654 0.000 0.216 137 A C 2.360 179.942 177.584 -0.004 0.000 1.176 137 A CA 1.306 53.388 52.037 0.076 0.000 0.628 137 A CB -0.925 18.059 19.000 -0.027 0.000 0.816 137 A HN 0.458 nan 8.150 nan 0.000 0.444 138 V N 0.025 119.924 119.914 -0.024 0.000 2.343 138 V HA -0.239 3.489 4.120 -0.654 0.000 0.247 138 V C 3.030 179.134 176.094 0.018 0.000 1.051 138 V CA 1.885 64.153 62.300 -0.053 0.000 1.036 138 V CB -1.313 30.479 31.823 -0.053 0.000 0.654 138 V HN 0.591 nan 8.190 nan 0.000 0.451 139 A N -0.091 122.777 122.820 0.080 0.000 1.877 139 A HA -0.215 3.713 4.320 -0.654 0.000 0.216 139 A C 2.178 179.899 177.584 0.228 0.000 1.186 139 A CA 1.802 53.925 52.037 0.143 0.000 0.620 139 A CB -0.750 18.322 19.000 0.120 0.000 0.822 139 A HN 0.434 nan 8.150 nan 0.000 0.443 140 F N 1.232 121.183 119.950 0.002 0.000 2.043 140 F HA -0.259 3.886 4.527 -0.638 0.000 0.297 140 F C 2.676 178.433 175.800 -0.072 0.000 1.118 140 F CA 1.122 59.107 58.000 -0.026 0.000 1.202 140 F CB -1.214 37.739 39.000 -0.078 0.000 0.965 140 F HN 0.300 nan 8.300 nan 0.000 0.482 141 A N -0.408 122.309 122.820 -0.172 0.000 1.873 141 A HA -0.264 3.664 4.320 -0.654 0.000 0.218 141 A C 2.259 179.624 177.584 -0.364 0.000 1.193 141 A CA 2.884 54.467 52.037 -0.756 0.000 0.629 141 A CB -1.495 16.971 19.000 -0.889 0.000 0.826 141 A HN 0.464 nan 8.150 nan 0.000 0.447 142 T N -0.981 113.548 114.554 -0.042 0.000 2.684 142 T HA -0.150 3.807 4.350 -0.654 0.000 0.267 142 T C 1.622 176.364 174.700 0.071 0.000 1.036 142 T CA 1.597 63.740 62.100 0.073 0.000 1.148 142 T CB -0.443 68.542 68.868 0.195 0.000 0.863 142 T HN 0.431 nan 8.240 nan 0.000 0.436 143 F N 1.733 121.734 119.950 0.085 0.000 2.065 143 F HA -0.108 4.024 4.527 -0.657 0.000 0.298 143 F C 2.018 177.833 175.800 0.026 0.000 1.112 143 F CA 1.289 59.368 58.000 0.133 0.000 1.212 143 F CB -0.485 38.603 39.000 0.147 0.000 0.975 143 F HN 0.056 nan 8.300 nan 0.000 0.476 144 L N -1.023 120.465 121.223 0.441 0.000 2.046 144 L HA -0.288 3.660 4.340 -0.654 0.000 0.208 144 L C 2.533 179.595 176.870 0.319 0.000 1.077 144 L CA 1.632 56.743 54.840 0.452 0.000 0.747 144 L CB -1.074 41.215 42.059 0.382 0.000 0.896 144 L HN 0.485 nan 8.230 nan 0.000 0.432 145 W N 1.178 122.447 121.300 -0.051 0.000 2.358 145 W HA -0.162 4.102 4.660 -0.659 0.000 0.303 145 W C 2.008 178.218 176.519 -0.514 0.000 1.208 145 W CA 1.453 58.706 57.345 -0.154 0.000 1.274 145 W CB -0.108 29.104 29.460 -0.412 0.000 1.138 145 W HN 0.194 nan 8.180 nan 0.000 0.515 146 G N -0.068 108.167 108.800 -0.941 0.000 2.421 146 G HA2 -0.102 3.466 3.960 -0.654 0.000 0.217 146 G HA3 -0.102 3.466 3.960 -0.654 0.000 0.217 146 G C 1.543 175.215 174.900 -2.046 0.000 1.143 146 G CA 1.025 44.937 45.100 -1.979 0.000 0.784 146 G HN 0.336 nan 8.290 nan 0.000 0.541 147 A N -0.304 121.728 122.820 -1.314 0.000 1.943 147 A HA 0.479 4.407 4.320 -0.654 0.000 0.213 147 A C 1.608 178.665 177.584 -0.878 0.000 1.181 147 A CA 0.764 52.195 52.037 -1.010 0.000 0.653 147 A CB -0.015 18.449 19.000 -0.893 0.000 0.833 147 A HN 0.285 nan 8.150 nan 0.000 0.451 148 F N -1.352 118.447 119.950 -0.251 0.000 2.798 148 F HA 0.326 4.464 4.527 -0.648 0.000 0.328 148 F C 1.579 177.291 175.800 -0.146 0.000 1.098 148 F CA -0.339 57.609 58.000 -0.086 0.000 1.172 148 F CB 0.032 39.095 39.000 0.105 0.000 1.072 148 F HN 0.239 nan 8.300 nan 0.000 0.555 149 G N 0.767 109.422 108.800 -0.242 0.000 2.546 149 G HA2 0.314 3.882 3.960 -0.654 0.000 0.239 149 G HA3 0.314 3.882 3.960 -0.654 0.000 0.239 149 G C -2.491 172.048 174.900 -0.601 0.000 1.476 149 G CA -1.150 43.554 45.100 -0.660 0.000 1.064 149 G HN -0.195 nan 8.290 nan 0.000 0.561 150 P HA 0.151 nan 4.420 nan 0.000 0.266 150 P C 0.010 177.073 177.300 -0.396 0.000 1.195 150 P CA -0.330 62.529 63.100 -0.402 0.000 0.768 150 P CB 0.757 32.259 31.700 -0.329 0.000 0.838 151 V N 2.945 122.727 119.914 -0.221 0.000 2.557 151 V HA 0.244 3.971 4.120 -0.654 0.000 0.301 151 V C 0.734 176.753 176.094 -0.125 0.000 1.026 151 V CA 1.002 63.207 62.300 -0.159 0.000 1.137 151 V CB -0.586 31.195 31.823 -0.069 0.000 0.917 151 V HN 0.682 nan 8.190 nan 0.000 0.484 152 A N 4.256 127.013 122.820 -0.105 0.000 2.422 152 A HA 0.575 4.503 4.320 -0.654 0.000 0.302 152 A C 0.745 178.361 177.584 0.054 0.000 1.041 152 A CA -0.637 51.377 52.037 -0.037 0.000 0.708 152 A CB 1.098 20.047 19.000 -0.084 0.000 1.257 152 A HN 0.788 nan 8.150 nan 0.000 0.414 153 E N 2.012 122.242 120.200 0.051 0.000 2.055 153 E HA -0.249 3.709 4.350 -0.654 0.000 0.209 153 E C 1.733 178.375 176.600 0.071 0.000 1.036 153 E CA 1.937 58.371 56.400 0.057 0.000 0.849 153 E CB -0.096 29.632 29.700 0.046 0.000 0.767 153 E HN 0.849 nan 8.360 nan 0.000 0.461 154 G N 0.446 109.295 108.800 0.082 0.000 2.848 154 G HA2 -0.161 3.407 3.960 -0.654 0.000 0.208 154 G HA3 -0.161 3.407 3.960 -0.654 0.000 0.208 154 G C 0.170 175.129 174.900 0.098 0.000 1.152 154 G CA -0.544 44.599 45.100 0.071 0.000 0.789 154 G HN 0.241 nan 8.290 nan 0.000 0.531 155 W N 1.717 122.970 121.300 -0.078 0.000 2.469 155 W HA 0.248 4.521 4.660 -0.646 0.000 0.321 155 W C -0.535 175.916 176.519 -0.113 0.000 1.415 155 W CA -0.221 57.050 57.345 -0.123 0.000 1.308 155 W CB 0.496 29.847 29.460 -0.182 0.000 1.368 155 W HN 0.161 nan 8.180 nan 0.000 0.546 156 E N 4.187 123.933 120.200 -0.758 0.000 2.651 156 E HA 0.201 4.159 4.350 -0.654 0.000 0.213 156 E C 0.788 176.772 176.600 -1.027 0.000 1.028 156 E CA -0.312 55.685 56.400 -0.672 0.000 1.183 156 E CB 0.636 30.125 29.700 -0.351 0.000 1.188 156 E HN 0.515 nan 8.360 nan 0.000 0.444 157 G N 1.781 109.326 108.800 -2.092 0.000 2.753 157 G HA2 0.441 4.009 3.960 -0.654 0.000 0.285 157 G HA3 0.441 4.009 3.960 -0.654 0.000 0.285 157 G C -2.551 172.020 174.900 -0.549 0.000 1.344 157 G CA -1.201 42.974 45.100 -1.542 0.000 1.050 157 G HN -0.080 nan 8.290 nan 0.000 0.532 158 P HA 0.346 nan 4.420 nan 0.000 0.274 158 P C -0.981 176.209 177.300 -0.183 0.000 1.237 158 P CA -0.411 62.425 63.100 -0.440 0.000 0.793 158 P CB 1.065 32.149 31.700 -1.028 0.000 0.977 159 R N 2.172 122.618 120.500 -0.090 0.000 2.547 159 R HA 0.264 4.212 4.340 -0.654 0.000 0.280 159 R C -2.120 174.176 176.300 -0.006 0.000 1.630 159 R CA -1.625 54.408 56.100 -0.111 0.000 1.470 159 R CB 0.704 31.006 30.300 0.002 0.000 1.178 159 R HN 0.325 nan 8.270 nan 0.000 0.591 160 P HA -0.025 nan 4.420 nan 0.000 0.218 160 P C 0.374 177.766 177.300 0.153 0.000 1.149 160 P CA 0.969 64.114 63.100 0.074 0.000 0.817 160 P CB 0.194 31.834 31.700 -0.100 0.000 0.785 161 F N -1.125 118.914 119.950 0.149 0.000 2.684 161 F HA 0.453 4.585 4.527 -0.659 0.000 0.298 161 F C 1.758 177.598 175.800 0.067 0.000 1.120 161 F CA -0.444 57.631 58.000 0.125 0.000 1.332 161 F CB -0.770 38.348 39.000 0.198 0.000 0.986 161 F HN -0.043 nan 8.300 nan 0.000 0.524 162 G N 0.960 109.878 108.800 0.198 0.000 2.574 162 G HA2 -0.321 3.247 3.960 -0.654 0.000 0.286 162 G HA3 -0.321 3.247 3.960 -0.654 0.000 0.286 162 G C 0.754 175.706 174.900 0.086 0.000 1.212 162 G CA 0.415 45.592 45.100 0.128 0.000 0.979 162 G HN 0.249 nan 8.290 nan 0.000 0.557 163 D N 0.471 120.912 120.400 0.068 0.000 2.349 163 D HA 0.169 4.416 4.640 -0.654 0.000 0.224 163 D C 1.395 177.718 176.300 0.039 0.000 1.029 163 D CA 0.463 54.483 54.000 0.034 0.000 0.879 163 D CB 0.150 40.965 40.800 0.025 0.000 0.906 163 D HN 0.334 nan 8.370 nan 0.000 0.528 164 V N 1.566 121.528 119.914 0.079 0.000 2.694 164 V HA -0.047 3.681 4.120 -0.654 0.000 0.306 164 V C 0.545 176.696 176.094 0.096 0.000 1.054 164 V CA 0.148 62.497 62.300 0.082 0.000 1.161 164 V CB 1.482 33.358 31.823 0.088 0.000 0.916 164 V HN -0.131 nan 8.190 nan 0.000 0.490 165 V N 5.981 125.934 119.914 0.065 0.000 2.378 165 V HA 0.355 4.083 4.120 -0.654 0.000 0.288 165 V C 0.114 176.266 176.094 0.096 0.000 1.016 165 V CA -0.624 61.721 62.300 0.075 0.000 0.840 165 V CB 1.697 33.548 31.823 0.048 0.000 0.994 165 V HN 0.806 nan 8.190 nan 0.000 0.431 166 V N 1.525 121.502 119.914 0.105 0.000 3.376 166 V HA 0.304 4.031 4.120 -0.654 0.000 0.303 166 V C 0.800 176.947 176.094 0.089 0.000 1.100 166 V CA 0.101 62.420 62.300 0.032 0.000 1.126 166 V CB 0.676 32.449 31.823 -0.082 0.000 1.085 166 V HN 0.798 nan 8.190 nan 0.000 0.480 167 D N 1.123 121.550 120.400 0.044 0.000 2.339 167 D HA 0.384 4.632 4.640 -0.654 0.000 0.217 167 D C 0.689 177.126 176.300 0.228 0.000 1.050 167 D CA 1.364 55.448 54.000 0.139 0.000 0.856 167 D CB 0.927 41.812 40.800 0.141 0.000 0.922 167 D HN 1.063 nan 8.370 nan 0.000 0.518 168 G N 0.025 108.813 108.800 -0.020 0.000 2.343 168 G HA2 0.299 3.867 3.960 -0.654 0.000 0.289 168 G HA3 0.299 3.867 3.960 -0.654 0.000 0.289 168 G C -1.974 172.618 174.900 -0.514 0.000 1.295 168 G CA -1.007 44.068 45.100 -0.041 0.000 0.869 168 G HN 0.010 nan 8.290 nan 0.000 0.522 169 F N 0.335 120.373 119.950 0.145 0.000 2.574 169 F HA 0.570 4.694 4.527 -0.673 0.000 0.313 169 F C -0.570 175.323 175.800 0.154 0.000 1.130 169 F CA -0.631 57.357 58.000 -0.021 0.000 0.936 169 F CB 2.779 41.514 39.000 -0.442 0.000 1.219 169 F HN 0.590 nan 8.300 nan 0.000 0.445 170 D N 1.729 122.294 120.400 0.275 0.000 2.256 170 D HA 0.500 4.748 4.640 -0.654 0.000 0.246 170 D C -1.462 174.980 176.300 0.236 0.000 1.042 170 D CA -0.215 54.008 54.000 0.372 0.000 0.841 170 D CB 0.962 42.009 40.800 0.412 0.000 1.223 170 D HN 0.231 nan 8.370 nan 0.000 0.470 171 F N 2.575 122.654 119.950 0.215 0.000 2.293 171 F HA 0.228 4.342 4.527 -0.688 0.000 0.370 171 F C 0.213 176.054 175.800 0.068 0.000 1.090 171 F CA -0.766 57.303 58.000 0.115 0.000 1.133 171 F CB 1.215 40.248 39.000 0.056 0.000 1.360 171 F HN 0.298 nan 8.300 nan 0.000 0.489 172 D N 4.136 124.671 120.400 0.224 0.000 2.930 172 D HA 0.198 4.446 4.640 -0.654 0.000 0.304 172 D C -0.436 175.861 176.300 -0.006 0.000 1.298 172 D CA -0.194 53.889 54.000 0.138 0.000 0.949 172 D CB 0.042 41.010 40.800 0.281 0.000 1.013 172 D HN 0.072 nan 8.370 nan 0.000 0.510 173 I N 2.162 122.712 120.570 -0.033 0.000 2.347 173 I HA 0.133 3.911 4.170 -0.654 0.000 0.294 173 I C 0.729 176.772 176.117 -0.122 0.000 1.090 173 I CA 0.126 61.384 61.300 -0.070 0.000 1.314 173 I CB 0.373 38.179 38.000 -0.323 0.000 1.423 173 I HN 0.237 nan 8.210 nan 0.000 0.503 174 E N 5.786 125.888 120.200 -0.163 0.000 2.651 174 E HA 0.242 4.199 4.350 -0.654 0.000 0.208 174 E C -0.487 175.769 176.600 -0.573 0.000 0.997 174 E CA -0.128 56.063 56.400 -0.348 0.000 1.020 174 E CB 0.508 29.932 29.700 -0.461 0.000 1.052 174 E HN 0.554 nan 8.360 nan 0.000 0.465 175 H N 0.326 119.361 119.070 -0.058 0.000 3.046 175 H HA 0.236 4.400 4.556 -0.653 0.000 0.363 175 H C -0.123 175.224 175.328 0.033 0.000 1.203 175 H CA -0.856 55.168 56.048 -0.041 0.000 1.169 175 H CB 1.476 31.179 29.762 -0.097 0.000 1.851 175 H HN -0.021 nan 8.280 nan 0.000 0.546 176 N N 0.425 119.220 118.700 0.159 0.000 2.937 176 N HA -0.149 4.199 4.740 -0.654 0.000 0.248 176 N C 0.634 176.249 175.510 0.176 0.000 1.069 176 N CA 1.349 54.482 53.050 0.139 0.000 0.822 176 N CB -1.140 37.419 38.487 0.119 0.000 1.122 176 N HN 1.215 nan 8.380 nan 0.000 0.554 177 G N -1.321 107.583 108.800 0.173 0.000 2.710 177 G HA2 0.154 3.721 3.960 -0.654 0.000 0.668 177 G HA3 0.154 3.721 3.960 -0.654 0.000 0.668 177 G C 0.611 175.705 174.900 0.324 0.000 1.320 177 G CA 0.201 45.419 45.100 0.197 0.000 0.860 177 G HN 0.770 nan 8.290 nan 0.000 0.538 178 G N -1.021 107.968 108.800 0.315 0.000 3.159 178 G HA2 0.465 4.033 3.960 -0.654 0.000 0.232 178 G HA3 0.465 4.033 3.960 -0.654 0.000 0.232 178 G C 0.593 175.725 174.900 0.385 0.000 1.116 178 G CA 0.473 45.823 45.100 0.417 0.000 0.767 178 G HN 1.101 nan 8.290 nan 0.000 0.547 179 F N 1.865 121.901 119.950 0.143 0.000 2.623 179 F HA 0.350 4.487 4.527 -0.650 0.000 0.383 179 F C 1.453 177.126 175.800 -0.210 0.000 1.077 179 F CA 1.677 59.680 58.000 0.004 0.000 1.268 179 F CB 0.763 39.763 39.000 0.001 0.000 1.053 179 F HN 0.231 nan 8.300 nan 0.000 0.571 180 G N 4.100 112.402 108.800 -0.830 0.000 2.254 180 G HA2 -0.378 3.190 3.960 -0.654 0.000 0.225 180 G HA3 -0.378 3.190 3.960 -0.654 0.000 0.225 180 G C 0.727 175.369 174.900 -0.430 0.000 1.003 180 G CA 0.334 45.052 45.100 -0.636 0.000 0.622 180 G HN 0.675 nan 8.290 nan 0.000 0.507 181 Y N 0.903 121.156 120.300 -0.078 0.000 2.337 181 Y HA 0.416 4.575 4.550 -0.652 0.000 0.293 181 Y C 3.095 178.858 175.900 -0.228 0.000 1.123 181 Y CA 1.698 59.760 58.100 -0.062 0.000 1.201 181 Y CB -0.624 37.861 38.460 0.043 0.000 1.011 181 Y HN 0.429 nan 8.280 nan 0.000 0.545 182 A N -0.138 122.623 122.820 -0.097 0.000 1.873 182 A HA -0.182 3.746 4.320 -0.654 0.000 0.215 182 A C 2.296 179.730 177.584 -0.249 0.000 1.186 182 A CA 2.268 54.185 52.037 -0.200 0.000 0.616 182 A CB -1.300 17.609 19.000 -0.151 0.000 0.823 182 A HN 0.386 nan 8.150 nan 0.000 0.442 183 T N 0.364 114.773 114.554 -0.242 0.000 2.624 183 T HA -0.266 3.692 4.350 -0.654 0.000 0.268 183 T C 1.948 176.495 174.700 -0.255 0.000 1.041 183 T CA 2.079 64.032 62.100 -0.246 0.000 1.159 183 T CB -0.394 68.326 68.868 -0.247 0.000 0.863 183 T HN 0.441 nan 8.240 nan 0.000 0.434 184 M N 0.377 119.849 119.600 -0.213 0.000 2.117 184 M HA -0.107 3.981 4.480 -0.654 0.000 0.262 184 M C 2.478 178.643 176.300 -0.224 0.000 1.065 184 M CA 1.293 56.453 55.300 -0.233 0.000 1.114 184 M CB -0.613 31.986 32.600 -0.001 0.000 1.361 184 M HN 0.133 nan 8.290 nan 0.000 0.408 185 V N 0.910 120.692 119.914 -0.219 0.000 2.261 185 V HA -0.288 3.440 4.120 -0.654 0.000 0.246 185 V C 1.995 177.894 176.094 -0.325 0.000 1.047 185 V CA 1.876 64.005 62.300 -0.286 0.000 1.015 185 V CB -0.982 30.437 31.823 -0.674 0.000 0.642 185 V HN 0.501 nan 8.190 nan 0.000 0.446 186 N N -0.029 118.461 118.700 -0.350 0.000 2.244 186 N HA -0.126 4.221 4.740 -0.654 0.000 0.183 186 N C 1.880 177.162 175.510 -0.379 0.000 1.016 186 N CA 1.852 54.696 53.050 -0.342 0.000 0.866 186 N CB -0.328 37.982 38.487 -0.294 0.000 0.980 186 N HN 0.491 nan 8.380 nan 0.000 0.430 187 T N 1.194 115.509 114.554 -0.397 0.000 2.737 187 T HA -0.055 3.902 4.350 -0.654 0.000 0.265 187 T C 1.661 176.029 174.700 -0.553 0.000 1.038 187 T CA 0.761 62.572 62.100 -0.482 0.000 1.144 187 T CB -0.364 68.242 68.868 -0.436 0.000 0.866 187 T HN 0.057 nan 8.240 nan 0.000 0.434 188 F N 1.583 121.239 119.950 -0.488 0.000 2.120 188 F HA -0.100 4.049 4.527 -0.630 0.000 0.300 188 F C 2.582 177.636 175.800 -1.243 0.000 1.095 188 F CA 1.195 58.732 58.000 -0.771 0.000 1.249 188 F CB -0.522 38.051 39.000 -0.712 0.000 0.995 188 F HN 0.007 nan 8.300 nan 0.000 0.480 189 R N 0.110 120.159 120.500 -0.751 0.000 2.093 189 R HA -0.071 3.877 4.340 -0.654 0.000 0.224 189 R C 2.126 178.171 176.300 -0.425 0.000 1.101 189 R CA 0.964 56.667 56.100 -0.662 0.000 0.979 189 R CB -0.521 29.538 30.300 -0.402 0.000 0.877 189 R HN 0.153 nan 8.270 nan 0.000 0.441 190 Q N -0.501 119.025 119.800 -0.457 0.000 2.077 190 Q HA -0.227 3.721 4.340 -0.654 0.000 0.206 190 Q C 1.721 177.443 176.000 -0.464 0.000 0.989 190 Q CA 1.961 57.495 55.803 -0.448 0.000 0.853 190 Q CB -0.328 28.074 28.738 -0.561 0.000 0.907 190 Q HN 0.445 nan 8.270 nan 0.000 0.418 191 Y N -0.726 119.252 120.300 -0.536 0.000 2.200 191 Y HA -0.182 3.972 4.550 -0.661 0.000 0.290 191 Y C 2.147 177.794 175.900 -0.422 0.000 1.137 191 Y CA 0.678 58.366 58.100 -0.687 0.000 1.163 191 Y CB -0.561 36.923 38.460 -1.627 0.000 0.988 191 Y HN 0.080 nan 8.280 nan 0.000 0.518 192 F N 0.459 120.132 119.950 -0.461 0.000 2.120 192 F HA -0.254 3.849 4.527 -0.708 0.000 0.300 192 F C 1.989 177.798 175.800 0.015 0.000 1.095 192 F CA 1.117 59.010 58.000 -0.179 0.000 1.249 192 F CB -1.308 37.637 39.000 -0.092 0.000 0.995 192 F HN 0.134 nan 8.300 nan 0.000 0.480 193 N N 0.495 119.287 118.700 0.153 0.000 2.573 193 N HA -0.129 4.219 4.740 -0.654 0.000 0.187 193 N C 1.499 177.063 175.510 0.091 0.000 1.107 193 N CA 0.554 53.656 53.050 0.087 0.000 0.918 193 N CB -0.322 38.165 38.487 0.001 0.000 0.966 193 N HN 0.551 nan 8.380 nan 0.000 0.448 194 Q N -0.473 119.407 119.800 0.134 0.000 2.392 194 Q HA 0.140 4.088 4.340 -0.654 0.000 0.203 194 Q C 0.099 176.218 176.000 0.198 0.000 0.917 194 Q CA 0.387 56.281 55.803 0.152 0.000 0.939 194 Q CB 0.774 29.621 28.738 0.181 0.000 1.063 194 Q HN 0.081 nan 8.270 nan 0.000 0.516 195 V N 3.556 123.627 119.914 0.261 0.000 2.370 195 V HA 0.099 3.827 4.120 -0.654 0.000 0.279 195 V C -1.571 174.646 176.094 0.206 0.000 1.280 195 V CA -0.954 61.519 62.300 0.288 0.000 1.392 195 V CB 0.271 32.398 31.823 0.507 0.000 1.464 195 V HN 0.074 nan 8.190 nan 0.000 0.525 196 P HA -0.188 nan 4.420 nan 0.000 0.220 196 P C 1.394 178.724 177.300 0.050 0.000 1.148 196 P CA 1.315 64.463 63.100 0.080 0.000 0.803 196 P CB 0.420 32.155 31.700 0.059 0.000 0.782 197 E N 0.776 121.008 120.200 0.052 0.000 2.274 197 E HA -0.143 3.815 4.350 -0.654 0.000 0.194 197 E C 0.941 177.526 176.600 -0.025 0.000 0.996 197 E CA 0.543 56.954 56.400 0.017 0.000 0.840 197 E CB -0.241 29.474 29.700 0.025 0.000 0.772 197 E HN 0.237 nan 8.360 nan 0.000 0.491 198 R N 0.867 121.352 120.500 -0.026 0.000 2.534 198 R HA 0.270 4.218 4.340 -0.654 0.000 0.301 198 R C -1.083 175.039 176.300 -0.296 0.000 0.961 198 R CA -0.825 55.158 56.100 -0.195 0.000 0.871 198 R CB 1.314 31.454 30.300 -0.267 0.000 1.170 198 R HN -0.225 nan 8.270 nan 0.000 0.446 199 K N 4.147 124.309 120.400 -0.397 0.000 2.338 199 K HA 0.222 4.149 4.320 -0.654 0.000 0.290 199 K C -1.596 174.467 176.600 -0.895 0.000 1.069 199 K CA 0.335 56.321 56.287 -0.502 0.000 0.941 199 K CB 0.179 32.458 32.500 -0.370 0.000 1.023 199 K HN 0.341 nan 8.250 nan 0.000 0.477 200 F N 3.609 123.066 119.950 -0.822 0.000 2.579 200 F HA 0.463 4.584 4.527 -0.677 0.000 0.324 200 F C -0.646 174.518 175.800 -1.060 0.000 1.058 200 F CA -0.597 56.784 58.000 -1.031 0.000 0.944 200 F CB 1.361 39.306 39.000 -1.759 0.000 1.245 200 F HN 0.338 nan 8.300 nan 0.000 0.477 201 Y N 1.541 121.817 120.300 -0.040 0.000 2.462 201 Y HA 0.709 4.789 4.550 -0.783 0.000 0.346 201 Y C -0.898 175.194 175.900 0.321 0.000 0.976 201 Y CA -1.057 57.103 58.100 0.101 0.000 1.044 201 Y CB 1.668 40.171 38.460 0.071 0.000 1.230 201 Y HN 0.255 nan 8.280 nan 0.000 0.455 202 L N 3.165 124.620 121.223 0.387 0.000 2.356 202 L HA 0.726 4.674 4.340 -0.654 0.000 0.277 202 L C -0.366 176.724 176.870 0.366 0.000 0.996 202 L CA -0.463 54.636 54.840 0.430 0.000 0.822 202 L CB 1.890 44.120 42.059 0.285 0.000 1.256 202 L HN 0.784 nan 8.230 nan 0.000 0.413 203 S N 1.945 117.888 115.700 0.406 0.000 2.671 203 S HA 0.989 5.066 4.470 -0.654 0.000 0.299 203 S C -0.736 173.777 174.600 -0.145 0.000 1.116 203 S CA -0.634 57.580 58.200 0.024 0.000 0.912 203 S CB 2.490 65.624 63.200 -0.110 0.000 1.130 203 S HN 0.738 nan 8.310 nan 0.000 0.501 204 A N -0.130 122.253 122.820 -0.727 0.000 2.556 204 A HA 0.926 4.853 4.320 -0.654 0.000 0.294 204 A C -0.694 176.625 177.584 -0.442 0.000 1.091 204 A CA -0.611 51.033 52.037 -0.655 0.000 0.704 204 A CB 1.328 19.485 19.000 -1.405 0.000 1.300 204 A HN 1.974 nan 8.150 nan 0.000 0.406 205 A N 2.182 124.928 122.820 -0.123 0.000 3.159 205 A HA 0.692 4.620 4.320 -0.654 0.000 0.330 205 A C -2.807 174.695 177.584 -0.136 0.000 1.032 205 A CA -1.367 50.703 52.037 0.055 0.000 0.841 205 A CB 0.001 19.258 19.000 0.427 0.000 1.093 205 A HN 0.494 nan 8.150 nan 0.000 0.478 206 P HA 0.138 nan 4.420 nan 0.000 0.273 206 P C -0.228 176.884 177.300 -0.312 0.000 1.250 206 P CA 0.131 63.072 63.100 -0.264 0.000 0.793 206 P CB 0.710 32.212 31.700 -0.331 0.000 1.011 207 Q N -0.586 119.081 119.800 -0.221 0.000 2.169 207 Q HA 0.187 4.135 4.340 -0.654 0.000 0.234 207 Q C 1.597 177.521 176.000 -0.127 0.000 0.980 207 Q CA -0.603 55.042 55.803 -0.264 0.000 0.941 207 Q CB 0.849 29.444 28.738 -0.239 0.000 1.199 207 Q HN 0.583 nan 8.270 nan 0.000 0.496 208 c N -0.854 117.662 118.600 -0.140 0.000 2.476 208 c HA 0.133 4.311 4.570 -0.654 0.000 0.278 208 c C 1.340 175.612 174.090 0.304 0.000 1.274 208 c CA -0.363 55.994 56.329 0.047 0.000 1.713 208 c CB -0.709 41.849 42.510 0.080 0.000 2.039 208 c HN 0.663 nan 8.230 nan 0.000 0.484 209 I N 2.486 123.127 120.570 0.119 0.000 2.989 209 I HA -0.037 3.741 4.170 -0.654 0.000 0.311 209 I C 0.025 176.118 176.117 -0.040 0.000 1.221 209 I CA 1.117 62.439 61.300 0.037 0.000 1.449 209 I CB -0.008 37.993 38.000 0.001 0.000 1.325 209 I HN 0.395 nan 8.210 nan 0.000 0.557 210 I N 8.180 128.634 120.570 -0.193 0.000 2.404 210 I HA 0.320 4.098 4.170 -0.654 0.000 0.293 210 I C -1.730 174.242 176.117 -0.242 0.000 0.992 210 I CA -1.828 59.233 61.300 -0.399 0.000 1.149 210 I CB 1.560 39.178 38.000 -0.636 0.000 1.315 210 I HN 0.466 nan 8.210 nan 0.000 0.446 211 P HA 0.165 nan 4.420 nan 0.000 0.280 211 P C -0.997 176.237 177.300 -0.111 0.000 1.244 211 P CA -0.295 62.676 63.100 -0.215 0.000 0.784 211 P CB 0.892 32.493 31.700 -0.165 0.000 0.913 212 D N 1.533 121.904 120.400 -0.049 0.000 2.401 212 D HA 0.235 4.483 4.640 -0.654 0.000 0.254 212 D C 1.343 177.654 176.300 0.017 0.000 1.192 212 D CA -0.116 53.908 54.000 0.041 0.000 0.885 212 D CB 0.752 41.653 40.800 0.168 0.000 1.147 212 D HN 0.357 nan 8.370 nan 0.000 0.478 213 A N 3.571 126.393 122.820 0.004 0.000 2.015 213 A HA -0.185 3.743 4.320 -0.654 0.000 0.219 213 A C 1.876 179.493 177.584 0.055 0.000 1.163 213 A CA 1.231 53.279 52.037 0.018 0.000 0.646 213 A CB -0.222 18.781 19.000 0.006 0.000 0.806 213 A HN 0.639 nan 8.150 nan 0.000 0.448 214 Q N -1.078 118.743 119.800 0.036 0.000 2.204 214 Q HA 0.305 4.253 4.340 -0.654 0.000 0.198 214 Q C 1.435 177.467 176.000 0.054 0.000 0.946 214 Q CA 0.966 56.797 55.803 0.047 0.000 0.859 214 Q CB 0.152 28.866 28.738 -0.039 0.000 0.946 214 Q HN 0.582 nan 8.270 nan 0.000 0.474 215 L N -0.933 120.313 121.223 0.037 0.000 3.086 215 L HA 0.266 4.214 4.340 -0.654 0.000 0.274 215 L C 1.161 178.096 176.870 0.109 0.000 1.184 215 L CA 0.062 54.925 54.840 0.038 0.000 1.002 215 L CB 0.617 42.640 42.059 -0.058 0.000 1.383 215 L HN 0.043 nan 8.230 nan 0.000 0.582 216 S N -0.276 115.487 115.700 0.106 0.000 2.436 216 S HA -0.121 3.956 4.470 -0.654 0.000 0.228 216 S C 1.498 176.175 174.600 0.127 0.000 1.014 216 S CA 0.850 59.113 58.200 0.104 0.000 0.950 216 S CB 0.082 63.287 63.200 0.007 0.000 0.784 216 S HN 0.397 nan 8.310 nan 0.000 0.504 217 D N 1.570 122.040 120.400 0.117 0.000 2.103 217 D HA 0.012 4.260 4.640 -0.654 0.000 0.199 217 D C 2.115 178.503 176.300 0.147 0.000 0.978 217 D CA 1.059 55.132 54.000 0.122 0.000 0.829 217 D CB -0.088 40.767 40.800 0.092 0.000 0.981 217 D HN 0.321 nan 8.370 nan 0.000 0.464 218 A N 1.121 124.039 122.820 0.164 0.000 1.865 218 A HA -0.181 3.747 4.320 -0.654 0.000 0.217 218 A C 2.485 180.238 177.584 0.282 0.000 1.191 218 A CA 1.318 53.466 52.037 0.185 0.000 0.623 218 A CB -0.924 18.250 19.000 0.291 0.000 0.826 218 A HN 0.325 nan 8.150 nan 0.000 0.444 219 I N -2.264 118.543 120.570 0.394 0.000 2.361 219 I HA -0.212 3.565 4.170 -0.654 0.000 0.251 219 I C 2.298 178.560 176.117 0.242 0.000 1.133 219 I CA 1.357 62.895 61.300 0.398 0.000 1.413 219 I CB -0.216 37.960 38.000 0.292 0.000 1.073 219 I HN 0.436 nan 8.210 nan 0.000 0.424 220 F N 1.274 121.258 119.950 0.056 0.000 2.219 220 F HA -0.012 4.122 4.527 -0.654 0.000 0.294 220 F C 2.093 177.870 175.800 -0.038 0.000 1.086 220 F CA 1.333 59.336 58.000 0.004 0.000 1.330 220 F CB -0.091 38.903 39.000 -0.010 0.000 1.047 220 F HN 0.003 nan 8.300 nan 0.000 0.495 221 N N 0.192 118.888 118.700 -0.007 0.000 2.280 221 N HA 0.264 4.612 4.740 -0.654 0.000 0.192 221 N C -0.348 175.039 175.510 -0.206 0.000 1.109 221 N CA 0.673 53.650 53.050 -0.122 0.000 0.855 221 N CB 0.563 39.042 38.487 -0.014 0.000 0.974 221 N HN 0.224 nan 8.380 nan 0.000 0.482 222 A N -0.315 122.355 122.820 -0.250 0.000 2.566 222 A HA 0.787 4.715 4.320 -0.654 0.000 0.292 222 A C -1.232 176.106 177.584 -0.411 0.000 1.112 222 A CA -0.684 51.130 52.037 -0.371 0.000 0.707 222 A CB 1.166 19.861 19.000 -0.509 0.000 1.302 222 A HN 0.034 nan 8.150 nan 0.000 0.409 223 A N 0.744 123.319 122.820 -0.409 0.000 2.316 223 A HA 0.649 4.577 4.320 -0.654 0.000 0.311 223 A C -1.039 176.326 177.584 -0.366 0.000 1.339 223 A CA -0.151 51.706 52.037 -0.299 0.000 0.960 223 A CB -0.677 18.203 19.000 -0.199 0.000 1.152 223 A HN 0.579 nan 8.150 nan 0.000 0.547 224 F N 1.386 121.255 119.950 -0.135 0.000 2.394 224 F HA 0.261 4.316 4.527 -0.786 0.000 0.340 224 F C 0.938 176.620 175.800 -0.198 0.000 1.105 224 F CA -0.224 57.683 58.000 -0.155 0.000 1.124 224 F CB 1.626 40.525 39.000 -0.170 0.000 1.145 224 F HN 0.722 nan 8.300 nan 0.000 0.505 225 D N 1.430 121.769 120.400 -0.100 0.000 2.149 225 D HA -0.051 4.197 4.640 -0.654 0.000 0.201 225 D C -0.578 175.428 176.300 -0.490 0.000 0.972 225 D CA 1.625 55.369 54.000 -0.426 0.000 0.835 225 D CB 0.104 40.420 40.800 -0.807 0.000 0.966 225 D HN 0.108 nan 8.370 nan 0.000 0.476 226 F N -0.306 119.583 119.950 -0.102 0.000 2.578 226 F HA 0.528 5.131 4.527 0.127 0.000 0.311 226 F C -0.573 174.808 175.800 -0.698 0.000 1.094 226 F CA -1.278 56.469 58.000 -0.421 0.000 0.923 226 F CB 1.479 39.924 39.000 -0.925 0.000 1.230 226 F HN -0.328 nan 8.300 nan 0.000 0.450 227 I N 1.824 122.144 120.570 -0.418 0.000 2.534 227 I HA 0.324 4.102 4.170 -0.654 0.000 0.288 227 I C -1.816 174.073 176.117 -0.381 0.000 1.077 227 I CA -0.652 60.289 61.300 -0.599 0.000 1.051 227 I CB 1.908 39.662 38.000 -0.410 0.000 1.234 227 I HN 0.605 nan 8.210 nan 0.000 0.425 228 W N 6.976 128.190 121.300 -0.143 0.000 2.413 228 W HA 0.654 5.032 4.660 -0.469 0.000 0.308 228 W C -0.812 175.573 176.519 -0.224 0.000 0.997 228 W CA -0.919 56.383 57.345 -0.071 0.000 1.447 228 W CB -0.168 29.293 29.460 0.002 0.000 1.263 228 W HN 0.152 nan 8.180 nan 0.000 0.416 229 I N 3.801 124.223 120.570 -0.246 0.000 2.587 229 I HA -0.071 3.706 4.170 -0.654 0.000 0.284 229 I C 0.894 176.751 176.117 -0.434 0.000 1.134 229 I CA 0.225 61.150 61.300 -0.625 0.000 1.410 229 I CB 0.416 37.680 38.000 -1.226 0.000 1.392 229 I HN 0.378 nan 8.210 nan 0.000 0.545 230 Q N 6.290 125.822 119.800 -0.448 0.000 2.263 230 Q HA 0.007 3.955 4.340 -0.654 0.000 0.270 230 Q C -0.736 174.923 176.000 -0.567 0.000 1.104 230 Q CA 0.169 55.631 55.803 -0.568 0.000 0.909 230 Q CB 0.177 28.386 28.738 -0.882 0.000 1.214 230 Q HN 0.545 nan 8.270 nan 0.000 0.400 231 Y N 2.591 122.860 120.300 -0.052 0.000 2.801 231 Y HA 0.105 4.263 4.550 -0.652 0.000 0.340 231 Y C -0.785 175.238 175.900 0.204 0.000 1.088 231 Y CA -0.609 57.575 58.100 0.139 0.000 1.444 231 Y CB -0.204 38.481 38.460 0.375 0.000 1.251 231 Y HN 0.465 nan 8.280 nan 0.000 0.522 232 Y N -4.025 116.291 120.300 0.026 0.000 2.588 232 Y HA 0.512 4.668 4.550 -0.658 0.000 0.343 232 Y C 0.502 176.042 175.900 -0.601 0.000 1.065 232 Y CA -2.653 55.288 58.100 -0.265 0.000 1.038 232 Y CB 0.670 39.086 38.460 -0.073 0.000 1.297 232 Y HN -0.074 nan 8.280 nan 0.000 0.467 233 N N -1.602 116.331 118.700 -1.279 0.000 2.980 233 N HA -0.157 4.191 4.740 -0.654 0.000 0.219 233 N C -0.812 174.401 175.510 -0.496 0.000 0.883 233 N CA 1.453 54.006 53.050 -0.829 0.000 1.018 233 N CB -1.232 37.059 38.487 -0.326 0.000 1.041 233 N HN 0.811 nan 8.380 nan 0.000 0.592 234 T N -0.354 113.944 114.554 -0.427 0.000 2.841 234 T HA 0.678 4.636 4.350 -0.654 0.000 0.285 234 T C 1.172 175.936 174.700 0.108 0.000 0.991 234 T CA 0.061 62.107 62.100 -0.090 0.000 0.966 234 T CB 1.988 70.811 68.868 -0.074 0.000 0.962 234 T HN 0.217 nan 8.240 nan 0.000 0.438 235 A N 2.601 125.552 122.820 0.219 0.000 1.929 235 A HA 0.244 4.172 4.320 -0.654 0.000 0.216 235 A C 2.284 180.006 177.584 0.230 0.000 1.176 235 A CA 1.380 53.597 52.037 0.300 0.000 0.628 235 A CB -0.624 18.514 19.000 0.229 0.000 0.816 235 A HN 0.883 nan 8.150 nan 0.000 0.444 236 A N -1.309 121.612 122.820 0.169 0.000 2.209 236 A HA 0.123 4.051 4.320 -0.654 0.000 0.212 236 A C 1.356 179.050 177.584 0.183 0.000 1.158 236 A CA 1.300 53.425 52.037 0.148 0.000 0.742 236 A CB -0.958 18.102 19.000 0.101 0.000 0.790 236 A HN 1.219 nan 8.150 nan 0.000 0.472 237 c N -1.861 116.884 118.600 0.242 0.000 3.823 237 c HA 0.419 4.596 4.570 -0.654 0.000 0.312 237 c C 0.746 175.126 174.090 0.482 0.000 2.628 237 c CA -0.505 56.018 56.329 0.322 0.000 1.581 237 c CB -1.764 40.923 42.510 0.295 0.000 3.295 237 c HN 0.531 nan 8.230 nan 0.000 0.382 238 S N 1.454 117.422 115.700 0.447 0.000 2.573 238 S HA 0.503 4.581 4.470 -0.654 0.000 0.277 238 S C 1.421 176.334 174.600 0.521 0.000 1.346 238 S CA 0.557 59.069 58.200 0.520 0.000 1.034 238 S CB 1.106 64.634 63.200 0.547 0.000 0.879 238 S HN 1.317 nan 8.310 nan 0.000 0.528 239 A N 2.591 125.678 122.820 0.446 0.000 1.940 239 A HA -0.127 3.801 4.320 -0.654 0.000 0.219 239 A C 2.059 179.671 177.584 0.047 0.000 1.176 239 A CA 2.062 54.117 52.037 0.031 0.000 0.631 239 A CB -0.996 18.026 19.000 0.037 0.000 0.814 239 A HN 0.916 nan 8.150 nan 0.000 0.446 240 K N 0.991 121.507 120.400 0.192 0.000 2.360 240 K HA -0.082 3.846 4.320 -0.654 0.000 0.201 240 K C 1.849 178.526 176.600 0.129 0.000 1.046 240 K CA 1.497 57.864 56.287 0.133 0.000 0.945 240 K CB -0.449 32.124 32.500 0.122 0.000 0.750 240 K HN 0.546 nan 8.250 nan 0.000 0.464 241 S N -0.883 114.936 115.700 0.199 0.000 2.607 241 S HA -0.054 4.024 4.470 -0.654 0.000 0.224 241 S C 1.613 176.330 174.600 0.195 0.000 0.969 241 S CA 0.014 58.332 58.200 0.197 0.000 0.927 241 S CB -0.545 62.809 63.200 0.257 0.000 0.772 241 S HN 0.380 nan 8.310 nan 0.000 0.533 242 F N 1.445 121.378 119.950 -0.029 0.000 2.387 242 F HA 0.318 4.456 4.527 -0.649 0.000 0.294 242 F C 1.584 177.349 175.800 -0.059 0.000 1.093 242 F CA 0.418 58.362 58.000 -0.092 0.000 1.420 242 F CB 0.040 38.781 39.000 -0.433 0.000 1.086 242 F HN 0.157 nan 8.300 nan 0.000 0.531 243 I N -0.404 120.118 120.570 -0.080 0.000 2.494 243 I HA -0.028 3.750 4.170 -0.654 0.000 0.250 243 I C 0.162 176.218 176.117 -0.102 0.000 1.112 243 I CA 0.916 62.141 61.300 -0.126 0.000 1.438 243 I CB -0.988 36.999 38.000 -0.022 0.000 1.111 243 I HN -0.008 nan 8.210 nan 0.000 0.431 244 D N 1.236 121.613 120.400 -0.037 0.000 2.472 244 D HA 0.116 4.364 4.640 -0.654 0.000 0.234 244 D C 1.023 177.327 176.300 0.006 0.000 1.088 244 D CA -0.043 53.944 54.000 -0.020 0.000 0.882 244 D CB 0.827 41.628 40.800 0.001 0.000 1.037 244 D HN 0.138 nan 8.370 nan 0.000 0.520 245 T N -0.624 113.920 114.554 -0.016 0.000 3.228 245 T HA -0.098 3.860 4.350 -0.654 0.000 0.261 245 T C 1.459 176.185 174.700 0.043 0.000 1.171 245 T CA 0.659 62.774 62.100 0.025 0.000 1.056 245 T CB -0.211 68.659 68.868 0.003 0.000 0.938 245 T HN 0.205 nan 8.240 nan 0.000 0.539 246 S N 0.074 115.794 115.700 0.034 0.000 2.535 246 S HA 0.271 4.349 4.470 -0.654 0.000 0.214 246 S C 1.640 176.272 174.600 0.053 0.000 0.980 246 S CA -0.454 57.769 58.200 0.038 0.000 0.907 246 S CB -0.463 62.751 63.200 0.023 0.000 0.790 246 S HN 0.531 nan 8.310 nan 0.000 0.510 247 L N 0.872 122.136 121.223 0.069 0.000 2.446 247 L HA 0.408 4.356 4.340 -0.654 0.000 0.219 247 L C 1.381 178.321 176.870 0.117 0.000 1.116 247 L CA 0.531 55.421 54.840 0.084 0.000 0.844 247 L CB -0.155 41.956 42.059 0.087 0.000 0.970 247 L HN 0.655 nan 8.230 nan 0.000 0.457 248 G N -1.079 107.797 108.800 0.128 0.000 2.343 248 G HA2 0.101 3.669 3.960 -0.654 0.000 0.289 248 G HA3 0.101 3.669 3.960 -0.654 0.000 0.289 248 G C -1.178 173.825 174.900 0.172 0.000 1.295 248 G CA -0.684 44.507 45.100 0.153 0.000 0.869 248 G HN -0.248 nan 8.290 nan 0.000 0.522 249 T N 1.015 115.687 114.554 0.196 0.000 2.892 249 T HA 0.458 4.416 4.350 -0.654 0.000 0.311 249 T C -0.698 174.174 174.700 0.287 0.000 1.033 249 T CA -0.211 62.022 62.100 0.221 0.000 0.991 249 T CB 0.892 69.857 68.868 0.162 0.000 0.981 249 T HN 0.661 nan 8.240 nan 0.000 0.457 250 F N 4.889 124.954 119.950 0.192 0.000 2.578 250 F HA 0.235 4.369 4.527 -0.656 0.000 0.381 250 F C 1.017 176.940 175.800 0.205 0.000 1.069 250 F CA -0.372 57.719 58.000 0.153 0.000 1.231 250 F CB 0.618 39.680 39.000 0.104 0.000 1.086 250 F HN 0.576 nan 8.300 nan 0.000 0.564 251 N N 5.525 124.023 118.700 -0.337 0.000 2.365 251 N HA -0.053 4.294 4.740 -0.654 0.000 0.257 251 N C 0.807 176.338 175.510 0.034 0.000 1.287 251 N CA -0.282 52.756 53.050 -0.020 0.000 0.882 251 N CB -1.160 37.386 38.487 0.099 0.000 1.250 251 N HN 0.571 nan 8.380 nan 0.000 0.507 252 F N 1.651 121.323 119.950 -0.463 0.000 2.202 252 F HA -0.138 3.995 4.527 -0.657 0.000 0.301 252 F C 1.404 177.280 175.800 0.126 0.000 1.082 252 F CA 1.537 59.438 58.000 -0.165 0.000 1.313 252 F CB 0.200 38.896 39.000 -0.506 0.000 1.024 252 F HN 0.009 nan 8.300 nan 0.000 0.495 253 D N 0.419 121.054 120.400 0.392 0.000 2.092 253 D HA -0.220 4.028 4.640 -0.654 0.000 0.193 253 D C 2.432 178.794 176.300 0.104 0.000 0.994 253 D CA 1.588 55.783 54.000 0.325 0.000 0.828 253 D CB -0.783 40.264 40.800 0.412 0.000 0.963 253 D HN 0.375 nan 8.370 nan 0.000 0.450 254 A N 0.517 123.378 122.820 0.068 0.000 1.948 254 A HA -0.193 3.734 4.320 -0.654 0.000 0.220 254 A C 2.193 179.703 177.584 -0.124 0.000 1.177 254 A CA 1.425 53.429 52.037 -0.055 0.000 0.636 254 A CB -1.226 17.702 19.000 -0.120 0.000 0.815 254 A HN 0.317 nan 8.150 nan 0.000 0.449 255 W N -0.392 120.809 121.300 -0.165 0.000 2.378 255 W HA -0.112 4.163 4.660 -0.642 0.000 0.313 255 W C 2.299 178.629 176.519 -0.316 0.000 1.197 255 W CA 1.272 58.461 57.345 -0.259 0.000 1.304 255 W CB -0.515 28.731 29.460 -0.355 0.000 1.148 255 W HN 0.105 nan 8.180 nan 0.000 0.494 256 V N 0.181 119.958 119.914 -0.227 0.000 2.527 256 V HA -0.358 3.370 4.120 -0.654 0.000 0.255 256 V C 1.918 177.945 176.094 -0.112 0.000 1.081 256 V CA 2.308 64.436 62.300 -0.287 0.000 1.092 256 V CB -1.376 30.036 31.823 -0.684 0.000 0.673 256 V HN 0.250 nan 8.190 nan 0.000 0.470 257 T N -0.931 113.585 114.554 -0.064 0.000 2.896 257 T HA 0.030 3.988 4.350 -0.654 0.000 0.263 257 T C 0.766 175.459 174.700 -0.010 0.000 1.050 257 T CA 0.592 62.680 62.100 -0.019 0.000 1.140 257 T CB 0.056 68.917 68.868 -0.012 0.000 0.877 257 T HN 0.245 nan 8.240 nan 0.000 0.457 258 V N 3.342 123.235 119.914 -0.036 0.000 2.383 258 V HA 0.426 4.154 4.120 -0.654 0.000 0.275 258 V C 0.526 176.653 176.094 0.056 0.000 1.036 258 V CA -0.142 62.154 62.300 -0.006 0.000 0.889 258 V CB 1.357 33.114 31.823 -0.111 0.000 0.985 258 V HN 0.344 nan 8.190 nan 0.000 0.459 259 L N 3.260 124.534 121.223 0.084 0.000 1.364 259 L HA -0.094 3.853 4.340 -0.654 0.000 0.296 259 L C 1.902 178.800 176.870 0.047 0.000 1.340 259 L CA 1.177 56.064 54.840 0.079 0.000 1.805 259 L CB -0.960 41.123 42.059 0.040 0.000 1.974 259 L HN 0.618 nan 8.230 nan 0.000 0.516 260 K N 0.833 121.253 120.400 0.033 0.000 2.127 260 K HA -0.133 3.795 4.320 -0.654 0.000 0.208 260 K C 1.651 178.271 176.600 0.033 0.000 1.047 260 K CA 2.229 58.535 56.287 0.031 0.000 0.927 260 K CB 0.037 32.558 32.500 0.035 0.000 0.716 260 K HN 0.553 nan 8.250 nan 0.000 0.450 261 A N 0.564 123.425 122.820 0.068 0.000 1.975 261 A HA -0.023 3.905 4.320 -0.654 0.000 0.215 261 A C 1.206 178.789 177.584 -0.001 0.000 1.170 261 A CA 0.849 52.952 52.037 0.110 0.000 0.656 261 A CB -0.221 18.924 19.000 0.241 0.000 0.821 261 A HN 0.427 nan 8.150 nan 0.000 0.449 262 S N -1.217 114.468 115.700 -0.024 0.000 2.645 262 S HA 0.528 4.606 4.470 -0.654 0.000 0.266 262 S C 1.157 175.585 174.600 -0.287 0.000 1.258 262 S CA 0.030 58.079 58.200 -0.251 0.000 0.990 262 S CB 1.343 64.580 63.200 0.061 0.000 0.967 262 S HN 0.937 nan 8.310 nan 0.000 0.556 263 A N 1.314 123.908 122.820 -0.377 0.000 2.125 263 A HA 0.092 4.020 4.320 -0.654 0.000 0.219 263 A C 1.790 179.278 177.584 -0.159 0.000 1.156 263 A CA 1.239 53.115 52.037 -0.268 0.000 0.671 263 A CB -0.915 17.910 19.000 -0.292 0.000 0.794 263 A HN 0.809 nan 8.150 nan 0.000 0.459 264 S N -0.062 115.586 115.700 -0.087 0.000 2.622 264 S HA 0.066 4.144 4.470 -0.654 0.000 0.236 264 S C 1.387 175.986 174.600 -0.002 0.000 0.956 264 S CA 0.244 58.434 58.200 -0.017 0.000 0.971 264 S CB -0.001 63.258 63.200 0.100 0.000 0.782 264 S HN 0.821 nan 8.310 nan 0.000 0.468 265 K N 1.431 121.814 120.400 -0.028 0.000 2.189 265 K HA -0.197 3.731 4.320 -0.654 0.000 0.207 265 K C 0.182 176.791 176.600 0.014 0.000 1.046 265 K CA 1.785 58.068 56.287 -0.006 0.000 0.928 265 K CB -0.330 32.157 32.500 -0.021 0.000 0.720 265 K HN 0.151 nan 8.250 nan 0.000 0.458 266 D N 1.043 121.448 120.400 0.008 0.000 2.325 266 D HA 0.170 4.418 4.640 -0.654 0.000 0.225 266 D C 0.012 176.336 176.300 0.041 0.000 1.096 266 D CA 0.198 54.214 54.000 0.027 0.000 0.844 266 D CB 0.349 41.157 40.800 0.013 0.000 0.925 266 D HN 0.408 nan 8.370 nan 0.000 0.513 267 A N 0.903 123.747 122.820 0.041 0.000 2.407 267 A HA 0.193 4.121 4.320 -0.654 0.000 0.248 267 A C 0.647 178.294 177.584 0.105 0.000 1.082 267 A CA -0.193 51.880 52.037 0.059 0.000 0.785 267 A CB 0.736 19.767 19.000 0.051 0.000 1.020 267 A HN -0.186 nan 8.150 nan 0.000 0.489 268 K N 1.487 122.006 120.400 0.198 0.000 2.276 268 K HA 0.317 4.245 4.320 -0.654 0.000 0.285 268 K C -0.958 175.797 176.600 0.258 0.000 1.062 268 K CA -0.385 56.053 56.287 0.253 0.000 0.918 268 K CB 1.177 33.957 32.500 0.467 0.000 1.055 268 K HN 0.514 nan 8.250 nan 0.000 0.477 269 L N 4.020 125.309 121.223 0.111 0.000 2.350 269 L HA 0.292 4.240 4.340 -0.654 0.000 0.275 269 L C -0.977 175.971 176.870 0.129 0.000 1.099 269 L CA -0.179 54.714 54.840 0.087 0.000 0.808 269 L CB 0.317 42.301 42.059 -0.126 0.000 1.149 269 L HN 0.369 nan 8.230 nan 0.000 0.442 270 Y N 2.714 123.040 120.300 0.043 0.000 2.446 270 Y HA 0.483 4.655 4.550 -0.629 0.000 0.345 270 Y C -0.173 175.901 175.900 0.289 0.000 0.984 270 Y CA -1.075 57.086 58.100 0.102 0.000 1.058 270 Y CB 1.829 40.464 38.460 0.291 0.000 1.220 270 Y HN 0.159 nan 8.280 nan 0.000 0.455 271 V N 3.150 123.316 119.914 0.421 0.000 2.389 271 V HA 0.404 4.132 4.120 -0.654 0.000 0.264 271 V C 0.589 176.982 176.094 0.499 0.000 1.049 271 V CA -0.611 62.028 62.300 0.565 0.000 0.932 271 V CB 0.496 32.563 31.823 0.407 0.000 1.011 271 V HN 0.930 nan 8.190 nan 0.000 0.475 272 G N 5.979 115.086 108.800 0.513 0.000 2.355 272 G HA2 0.583 4.151 3.960 -0.654 0.000 0.276 272 G HA3 0.583 4.151 3.960 -0.654 0.000 0.276 272 G C -0.795 174.465 174.900 0.600 0.000 1.198 272 G CA -0.274 45.120 45.100 0.490 0.000 0.876 272 G HN 0.582 nan 8.290 nan 0.000 0.478 273 L N 3.372 124.865 121.223 0.450 0.000 2.409 273 L HA 0.447 4.394 4.340 -0.654 0.000 0.262 273 L C -2.356 174.506 176.870 -0.013 0.000 0.992 273 L CA -2.357 52.652 54.840 0.282 0.000 0.817 273 L CB 3.436 45.661 42.059 0.276 0.000 1.350 273 L HN 0.328 nan 8.230 nan 0.000 0.411 274 P HA 0.163 nan 4.420 nan 0.000 0.281 274 P C -0.161 177.091 177.300 -0.081 0.000 1.252 274 P CA -0.344 62.635 63.100 -0.202 0.000 0.778 274 P CB 1.450 33.062 31.700 -0.147 0.000 0.895 275 A N 2.637 125.377 122.820 -0.133 0.000 2.169 275 A HA 0.196 4.124 4.320 -0.654 0.000 0.212 275 A C 0.804 178.088 177.584 -0.500 0.000 1.153 275 A CA 0.995 52.853 52.037 -0.297 0.000 0.756 275 A CB -0.478 18.501 19.000 -0.035 0.000 0.813 275 A HN 0.649 nan 8.150 nan 0.000 0.471 276 S N -2.564 112.958 115.700 -0.297 0.000 2.570 276 S HA 0.415 4.493 4.470 -0.654 0.000 0.270 276 S C 0.109 174.401 174.600 -0.515 0.000 1.149 276 S CA -0.520 57.358 58.200 -0.536 0.000 0.837 276 S CB 0.938 63.939 63.200 -0.331 0.000 1.124 276 S HN 0.065 nan 8.310 nan 0.000 0.465 277 E N 1.321 121.017 120.200 -0.841 0.000 2.267 277 E HA -0.082 3.875 4.350 -0.654 0.000 0.197 277 E C 0.832 177.338 176.600 -0.155 0.000 0.998 277 E CA 1.758 57.920 56.400 -0.395 0.000 0.830 277 E CB -0.348 29.133 29.700 -0.365 0.000 0.751 277 E HN 0.845 nan 8.360 nan 0.000 0.491 278 T N -2.412 112.042 114.554 -0.166 0.000 3.218 278 T HA 0.620 4.578 4.350 -0.654 0.000 0.236 278 T C 0.596 175.280 174.700 -0.027 0.000 1.005 278 T CA 0.144 62.203 62.100 -0.069 0.000 1.055 278 T CB 0.853 69.677 68.868 -0.072 0.000 1.136 278 T HN 0.028 nan 8.240 nan 0.000 0.577 279 A N 0.242 123.070 122.820 0.014 0.000 2.141 279 A HA 0.907 4.835 4.320 -0.654 0.000 0.196 279 A C 0.961 178.668 177.584 0.204 0.000 1.502 279 A CA 0.315 52.412 52.037 0.101 0.000 1.075 279 A CB 0.373 19.388 19.000 0.026 0.000 1.217 279 A HN 0.883 nan 8.150 nan 0.000 0.477 280 A N -0.334 122.562 122.820 0.128 0.000 2.552 280 A HA 0.630 4.558 4.320 -0.654 0.000 0.288 280 A C -1.168 176.551 177.584 0.224 0.000 1.193 280 A CA -0.755 51.382 52.037 0.167 0.000 0.713 280 A CB 0.188 19.298 19.000 0.183 0.000 1.305 280 A HN 0.107 nan 8.150 nan 0.000 0.424 281 N N 1.267 120.142 118.700 0.292 0.000 2.292 281 N HA 0.210 4.558 4.740 -0.654 0.000 0.242 281 N C 0.220 175.932 175.510 0.336 0.000 1.243 281 N CA 0.498 53.749 53.050 0.335 0.000 0.851 281 N CB 0.120 38.843 38.487 0.394 0.000 1.093 281 N HN 0.763 nan 8.380 nan 0.000 0.450 282 Q N 0.367 120.249 119.800 0.137 0.000 2.315 282 Q HA 0.279 4.227 4.340 -0.654 0.000 0.289 282 Q C 0.850 176.770 176.000 -0.135 0.000 1.044 282 Q CA 0.622 56.439 55.803 0.023 0.000 0.920 282 Q CB 0.052 28.793 28.738 0.004 0.000 1.214 282 Q HN 0.778 nan 8.270 nan 0.000 0.392 283 G N 1.992 110.726 108.800 -0.111 0.000 2.147 283 G HA2 -0.295 3.273 3.960 -0.654 0.000 0.244 283 G HA3 -0.295 3.273 3.960 -0.654 0.000 0.244 283 G C -0.066 174.646 174.900 -0.313 0.000 1.005 283 G CA 0.447 45.422 45.100 -0.210 0.000 0.713 283 G HN 0.663 nan 8.290 nan 0.000 0.515 284 Y N -1.547 118.848 120.300 0.157 0.000 2.558 284 Y HA 0.333 4.492 4.550 -0.651 0.000 0.273 284 Y C 1.471 177.480 175.900 0.180 0.000 1.100 284 Y CA -0.512 57.700 58.100 0.187 0.000 1.276 284 Y CB -0.125 38.478 38.460 0.239 0.000 1.196 284 Y HN 0.343 nan 8.280 nan 0.000 0.527 285 Y N 1.897 122.277 120.300 0.135 0.000 2.805 285 Y HA 0.226 4.384 4.550 -0.654 0.000 0.331 285 Y C -0.779 175.160 175.900 0.064 0.000 1.241 285 Y CA -0.400 57.728 58.100 0.047 0.000 1.546 285 Y CB 0.022 38.462 38.460 -0.033 0.000 1.248 285 Y HN -0.075 nan 8.280 nan 0.000 0.559 286 L N 5.804 126.756 121.223 -0.452 0.000 2.334 286 L HA 0.422 4.369 4.340 -0.654 0.000 0.276 286 L C 0.314 176.816 176.870 -0.613 0.000 1.014 286 L CA -0.546 54.084 54.840 -0.351 0.000 0.815 286 L CB 2.011 43.990 42.059 -0.133 0.000 1.268 286 L HN 0.779 nan 8.230 nan 0.000 0.428 287 T N -0.684 113.700 114.554 -0.283 0.000 2.849 287 T HA 0.314 4.272 4.350 -0.654 0.000 0.284 287 T C -1.997 172.668 174.700 -0.058 0.000 1.004 287 T CA -1.530 60.498 62.100 -0.121 0.000 1.021 287 T CB 0.903 69.775 68.868 0.007 0.000 1.013 287 T HN 0.392 nan 8.240 nan 0.000 0.527 288 P HA -0.052 nan 4.420 nan 0.000 0.218 288 P C 1.015 178.277 177.300 -0.063 0.000 1.148 288 P CA 1.000 64.052 63.100 -0.081 0.000 0.822 288 P CB 0.001 31.626 31.700 -0.125 0.000 0.784 289 D N -0.464 119.909 120.400 -0.046 0.000 2.149 289 D HA -0.147 4.101 4.640 -0.654 0.000 0.201 289 D C 1.739 178.025 176.300 -0.024 0.000 0.972 289 D CA 1.048 55.026 54.000 -0.037 0.000 0.835 289 D CB -0.260 40.522 40.800 -0.031 0.000 0.966 289 D HN 0.142 nan 8.370 nan 0.000 0.476 290 E N -0.551 119.635 120.200 -0.024 0.000 2.153 290 E HA -0.125 3.832 4.350 -0.654 0.000 0.194 290 E C 2.187 178.781 176.600 -0.009 0.000 0.988 290 E CA 0.754 57.150 56.400 -0.006 0.000 0.811 290 E CB 0.208 29.898 29.700 -0.017 0.000 0.746 290 E HN 0.196 nan 8.360 nan 0.000 0.466 291 V N 1.261 121.151 119.914 -0.040 0.000 2.283 291 V HA -0.201 3.526 4.120 -0.654 0.000 0.243 291 V C 2.377 178.435 176.094 -0.061 0.000 1.039 291 V CA 1.528 63.797 62.300 -0.052 0.000 1.016 291 V CB -0.441 31.356 31.823 -0.043 0.000 0.650 291 V HN 0.241 nan 8.190 nan 0.000 0.449 292 E N 1.036 121.206 120.200 -0.050 0.000 2.114 292 E HA -0.283 3.675 4.350 -0.654 0.000 0.199 292 E C 2.441 179.015 176.600 -0.044 0.000 1.008 292 E CA 2.129 58.499 56.400 -0.050 0.000 0.810 292 E CB -0.148 29.525 29.700 -0.045 0.000 0.739 292 E HN 0.703 nan 8.360 nan 0.000 0.456 293 S N 0.211 115.911 115.700 0.001 0.000 2.406 293 S HA -0.114 3.964 4.470 -0.654 0.000 0.228 293 S C 2.274 176.929 174.600 0.093 0.000 1.020 293 S CA 0.831 59.074 58.200 0.072 0.000 0.965 293 S CB -0.483 62.782 63.200 0.107 0.000 0.798 293 S HN 0.332 nan 8.310 nan 0.000 0.488 294 L N 1.074 122.268 121.223 -0.049 0.000 1.970 294 L HA -0.083 3.865 4.340 -0.654 0.000 0.212 294 L C 2.654 179.308 176.870 -0.360 0.000 1.071 294 L CA 1.809 56.331 54.840 -0.530 0.000 0.751 294 L CB -0.520 41.179 42.059 -0.599 0.000 0.889 294 L HN 0.254 nan 8.230 nan 0.000 0.432 295 V N -0.251 119.508 119.914 -0.258 0.000 2.295 295 V HA -0.288 3.439 4.120 -0.654 0.000 0.246 295 V C 2.689 178.566 176.094 -0.362 0.000 1.049 295 V CA 1.968 64.078 62.300 -0.317 0.000 1.024 295 V CB -0.429 31.306 31.823 -0.147 0.000 0.648 295 V HN 0.774 nan 8.190 nan 0.000 0.447 296 S N -1.244 114.330 115.700 -0.209 0.000 2.474 296 S HA -0.160 3.918 4.470 -0.654 0.000 0.235 296 S C 1.702 176.184 174.600 -0.196 0.000 0.997 296 S CA 1.602 59.694 58.200 -0.180 0.000 0.949 296 S CB -0.425 62.717 63.200 -0.097 0.000 0.766 296 S HN 0.613 nan 8.310 nan 0.000 0.517 297 T N 0.117 114.552 114.554 -0.199 0.000 3.009 297 T HA 0.184 4.141 4.350 -0.654 0.000 0.258 297 T C 0.843 175.278 174.700 -0.441 0.000 1.063 297 T CA 0.753 62.706 62.100 -0.244 0.000 1.139 297 T CB -0.270 68.515 68.868 -0.139 0.000 0.890 297 T HN 0.560 nan 8.240 nan 0.000 0.471 298 Y N 0.077 120.136 120.300 -0.401 0.000 2.442 298 Y HA 0.429 4.587 4.550 -0.654 0.000 0.250 298 Y C 2.069 177.668 175.900 -0.502 0.000 1.113 298 Y CA -0.297 57.588 58.100 -0.358 0.000 1.273 298 Y CB -0.012 38.166 38.460 -0.471 0.000 1.138 298 Y HN 0.104 nan 8.280 nan 0.000 0.522 299 M N -0.099 119.081 119.600 -0.700 0.000 2.156 299 M HA -0.138 3.950 4.480 -0.654 0.000 0.264 299 M C 1.054 177.243 176.300 -0.185 0.000 1.067 299 M CA 1.926 56.875 55.300 -0.584 0.000 1.131 299 M CB 0.112 32.358 32.600 -0.590 0.000 1.368 299 M HN -0.009 nan 8.290 nan 0.000 0.416 300 D N 0.142 120.415 120.400 -0.213 0.000 2.117 300 D HA -0.135 4.112 4.640 -0.654 0.000 0.198 300 D C 2.050 178.234 176.300 -0.194 0.000 0.982 300 D CA 1.114 55.019 54.000 -0.158 0.000 0.828 300 D CB -0.409 40.295 40.800 -0.160 0.000 0.967 300 D HN 0.426 nan 8.370 nan 0.000 0.464 301 R N -0.397 119.904 120.500 -0.331 0.000 2.070 301 R HA -0.118 3.830 4.340 -0.654 0.000 0.232 301 R C 0.353 176.323 176.300 -0.550 0.000 1.138 301 R CA 1.106 56.866 56.100 -0.567 0.000 0.936 301 R CB -0.012 29.716 30.300 -0.953 0.000 0.839 301 R HN 0.174 nan 8.270 nan 0.000 0.429 302 Y N 0.252 120.639 120.300 0.145 0.000 2.726 302 Y HA 0.323 4.483 4.550 -0.650 0.000 0.367 302 Y C -1.852 174.194 175.900 0.243 0.000 1.038 302 Y CA -2.676 55.566 58.100 0.237 0.000 1.174 302 Y CB 1.234 39.931 38.460 0.395 0.000 1.265 302 Y HN 0.209 nan 8.280 nan 0.000 0.622 303 P HA -0.090 nan 4.420 nan 0.000 0.234 303 P C 0.365 177.794 177.300 0.215 0.000 1.167 303 P CA 1.238 64.454 63.100 0.193 0.000 0.763 303 P CB 0.652 32.410 31.700 0.096 0.000 0.835 304 D N -1.527 119.017 120.400 0.239 0.000 2.423 304 D HA 0.039 4.287 4.640 -0.654 0.000 0.208 304 D C 1.447 177.870 176.300 0.204 0.000 1.068 304 D CA 1.009 55.123 54.000 0.191 0.000 0.860 304 D CB 0.318 41.214 40.800 0.159 0.000 0.992 304 D HN 0.058 nan 8.370 nan 0.000 0.504 305 T N -0.585 114.133 114.554 0.273 0.000 3.026 305 T HA 0.130 4.088 4.350 -0.654 0.000 0.245 305 T C 0.569 175.429 174.700 0.266 0.000 1.004 305 T CA -0.496 61.742 62.100 0.231 0.000 1.069 305 T CB 0.403 69.385 68.868 0.190 0.000 1.005 305 T HN -0.005 nan 8.240 nan 0.000 0.472 306 F N 2.340 122.476 119.950 0.310 0.000 2.629 306 F HA 0.393 4.541 4.527 -0.631 0.000 0.369 306 F C 1.266 177.117 175.800 0.086 0.000 1.125 306 F CA 0.491 58.678 58.000 0.312 0.000 1.330 306 F CB 0.634 39.816 39.000 0.303 0.000 1.071 306 F HN 0.115 nan 8.300 nan 0.000 0.595 307 G N 2.069 110.319 108.800 -0.916 0.000 2.649 307 G HA2 0.499 4.067 3.960 -0.654 0.000 0.199 307 G HA3 0.499 4.067 3.960 -0.654 0.000 0.199 307 G C 0.272 174.479 174.900 -1.155 0.000 1.085 307 G CA 0.353 44.939 45.100 -0.857 0.000 0.804 307 G HN 1.384 nan 8.290 nan 0.000 0.671 308 G N -0.532 107.382 108.800 -1.477 0.000 2.302 308 G HA2 0.233 3.801 3.960 -0.654 0.000 0.264 308 G HA3 0.233 3.801 3.960 -0.654 0.000 0.264 308 G C -1.712 173.014 174.900 -0.289 0.000 1.335 308 G CA -0.682 44.032 45.100 -0.644 0.000 0.982 308 G HN 0.342 nan 8.290 nan 0.000 0.473 309 I N 0.991 121.640 120.570 0.132 0.000 2.693 309 I HA 0.684 4.462 4.170 -0.654 0.000 0.303 309 I C 0.034 176.349 176.117 0.331 0.000 1.025 309 I CA -0.926 60.532 61.300 0.262 0.000 1.086 309 I CB 2.043 40.163 38.000 0.200 0.000 1.268 309 I HN 0.574 nan 8.210 nan 0.000 0.440 310 M N 6.450 126.225 119.600 0.292 0.000 2.395 310 M HA 0.544 4.632 4.480 -0.654 0.000 0.307 310 M C -2.060 174.344 176.300 0.173 0.000 1.091 310 M CA -0.615 54.759 55.300 0.123 0.000 0.919 310 M CB 1.927 34.567 32.600 0.067 0.000 1.662 310 M HN 0.456 nan 8.290 nan 0.000 0.440 311 L N 4.360 125.650 121.223 0.111 0.000 2.322 311 L HA 0.503 4.451 4.340 -0.654 0.000 0.281 311 L C -1.026 175.955 176.870 0.187 0.000 1.014 311 L CA -0.515 54.416 54.840 0.152 0.000 0.815 311 L CB 1.926 44.061 42.059 0.127 0.000 1.247 311 L HN 0.682 nan 8.230 nan 0.000 0.421 312 W N 4.971 126.235 121.300 -0.061 0.000 2.294 312 W HA 0.385 4.647 4.660 -0.663 0.000 0.314 312 W C -0.697 175.728 176.519 -0.156 0.000 1.044 312 W CA -0.322 56.946 57.345 -0.128 0.000 1.284 312 W CB 1.669 30.975 29.460 -0.256 0.000 1.231 312 W HN 0.749 nan 8.180 nan 0.000 0.419 313 E N 3.125 122.955 120.200 -0.616 0.000 2.419 313 E HA 0.651 4.608 4.350 -0.654 0.000 0.222 313 E C 0.611 176.954 176.600 -0.428 0.000 0.826 313 E CA -0.299 55.687 56.400 -0.690 0.000 0.903 313 E CB 0.118 28.930 29.700 -1.480 0.000 1.838 313 E HN 0.037 nan 8.360 nan 0.000 0.403 314 A N -0.081 122.458 122.820 -0.468 0.000 1.898 314 A HA -0.057 3.871 4.320 -0.654 0.000 0.216 314 A C 2.081 179.447 177.584 -0.362 0.000 1.181 314 A CA 2.181 53.894 52.037 -0.541 0.000 0.620 314 A CB -1.444 17.018 19.000 -0.896 0.000 0.819 314 A HN 0.534 nan 8.150 nan 0.000 0.442 315 T N 0.270 114.668 114.554 -0.260 0.000 2.737 315 T HA 0.041 3.998 4.350 -0.654 0.000 0.265 315 T C 2.286 176.956 174.700 -0.050 0.000 1.038 315 T CA 1.488 63.559 62.100 -0.048 0.000 1.144 315 T CB -0.492 68.325 68.868 -0.085 0.000 0.866 315 T HN 0.566 nan 8.240 nan 0.000 0.434 316 A N 1.212 123.947 122.820 -0.141 0.000 1.908 316 A HA -0.143 3.785 4.320 -0.654 0.000 0.218 316 A C 2.564 180.119 177.584 -0.048 0.000 1.181 316 A CA 2.263 54.233 52.037 -0.112 0.000 0.627 316 A CB -1.184 17.719 19.000 -0.161 0.000 0.818 316 A HN 0.453 nan 8.150 nan 0.000 0.445 317 S N -0.962 114.726 115.700 -0.020 0.000 2.370 317 S HA -0.211 3.867 4.470 -0.654 0.000 0.226 317 S C 2.035 176.737 174.600 0.169 0.000 1.033 317 S CA 1.690 59.958 58.200 0.114 0.000 1.011 317 S CB -0.409 62.874 63.200 0.137 0.000 0.852 317 S HN 0.520 nan 8.310 nan 0.000 0.457 318 E N 1.642 121.958 120.200 0.193 0.000 2.097 318 E HA -0.095 3.863 4.350 -0.654 0.000 0.196 318 E C 1.509 178.181 176.600 0.121 0.000 1.000 318 E CA 1.118 57.649 56.400 0.218 0.000 0.804 318 E CB -0.519 29.324 29.700 0.238 0.000 0.740 318 E HN 0.528 nan 8.360 nan 0.000 0.454 319 N N 0.705 119.449 118.700 0.072 0.000 2.336 319 N HA -0.063 4.285 4.740 -0.654 0.000 0.189 319 N C 0.082 175.608 175.510 0.028 0.000 1.113 319 N CA 0.137 53.207 53.050 0.033 0.000 0.858 319 N CB 0.019 38.506 38.487 0.001 0.000 0.970 319 N HN -0.011 nan 8.380 nan 0.000 0.471 320 N N 1.590 120.326 118.700 0.060 0.000 3.112 320 N HA 0.043 4.391 4.740 -0.654 0.000 0.270 320 N C -1.020 174.587 175.510 0.162 0.000 1.385 320 N CA -0.164 52.929 53.050 0.071 0.000 0.986 320 N CB 0.054 38.558 38.487 0.028 0.000 1.261 320 N HN -0.081 nan 8.380 nan 0.000 0.495 321 Q N 2.104 121.979 119.800 0.125 0.000 2.337 321 Q HA 0.283 4.231 4.340 -0.654 0.000 0.255 321 Q C -0.228 175.860 176.000 0.146 0.000 0.997 321 Q CA -0.062 55.830 55.803 0.148 0.000 0.925 321 Q CB 1.377 30.177 28.738 0.103 0.000 1.212 321 Q HN 0.515 nan 8.270 nan 0.000 0.436 322 I N 3.516 124.213 120.570 0.212 0.000 2.354 322 I HA 0.090 3.868 4.170 -0.654 0.000 0.286 322 I C -0.378 175.856 176.117 0.194 0.000 1.007 322 I CA -0.569 60.805 61.300 0.124 0.000 1.167 322 I CB 1.089 39.053 38.000 -0.061 0.000 1.320 322 I HN 0.513 nan 8.210 nan 0.000 0.458 323 D N 4.783 125.250 120.400 0.112 0.000 2.697 323 D HA -0.210 4.038 4.640 -0.654 0.000 0.238 323 D C 1.055 177.429 176.300 0.123 0.000 1.152 323 D CA 1.163 55.229 54.000 0.111 0.000 0.666 323 D CB -1.481 39.384 40.800 0.109 0.000 1.037 323 D HN 1.136 nan 8.370 nan 0.000 0.423 324 G N -1.606 107.256 108.800 0.102 0.000 2.168 324 G HA2 -0.009 3.559 3.960 -0.654 0.000 0.263 324 G HA3 -0.009 3.559 3.960 -0.654 0.000 0.263 324 G C 0.336 175.284 174.900 0.079 0.000 0.977 324 G CA 0.820 45.967 45.100 0.078 0.000 0.659 324 G HN 1.537 nan 8.290 nan 0.000 0.533 325 A N -0.178 122.720 122.820 0.129 0.000 2.454 325 A HA 0.960 4.888 4.320 -0.654 0.000 0.302 325 A C -2.498 175.167 177.584 0.135 0.000 1.079 325 A CA -1.179 50.892 52.037 0.057 0.000 0.731 325 A CB 2.387 21.308 19.000 -0.131 0.000 1.299 325 A HN 0.112 nan 8.150 nan 0.000 0.413 326 P HA 0.128 nan 4.420 nan 0.000 0.279 326 P C 0.224 177.696 177.300 0.287 0.000 1.282 326 P CA -0.103 63.119 63.100 0.204 0.000 0.788 326 P CB 0.507 32.327 31.700 0.199 0.000 1.139 327 Y N 0.823 121.240 120.300 0.195 0.000 2.165 327 Y HA -0.230 3.926 4.550 -0.656 0.000 0.286 327 Y C 2.585 178.583 175.900 0.164 0.000 1.155 327 Y CA 2.587 60.820 58.100 0.221 0.000 1.164 327 Y CB -1.159 37.416 38.460 0.191 0.000 0.978 327 Y HN 0.396 nan 8.280 nan 0.000 0.513 328 A N 0.048 122.993 122.820 0.209 0.000 1.883 328 A HA -0.225 3.703 4.320 -0.654 0.000 0.217 328 A C 1.933 179.506 177.584 -0.018 0.000 1.186 328 A CA 2.061 54.148 52.037 0.084 0.000 0.624 328 A CB -0.919 18.139 19.000 0.096 0.000 0.822 328 A HN 0.503 nan 8.150 nan 0.000 0.444 329 D N -0.735 119.636 120.400 -0.049 0.000 2.158 329 D HA -0.152 4.096 4.640 -0.654 0.000 0.197 329 D C 1.732 177.899 176.300 -0.222 0.000 0.995 329 D CA 1.427 55.329 54.000 -0.162 0.000 0.846 329 D CB -0.453 40.200 40.800 -0.245 0.000 0.941 329 D HN 0.638 nan 8.370 nan 0.000 0.456 330 H N -0.644 118.373 119.070 -0.089 0.000 2.403 330 H HA 0.043 4.207 4.556 -0.654 0.000 0.298 330 H C 2.117 177.338 175.328 -0.177 0.000 1.059 330 H CA 0.643 56.612 56.048 -0.131 0.000 1.363 330 H CB 0.004 29.671 29.762 -0.159 0.000 1.410 330 H HN 0.132 nan 8.280 nan 0.000 0.528 331 M N 0.866 120.374 119.600 -0.154 0.000 2.144 331 M HA -0.151 3.936 4.480 -0.654 0.000 0.260 331 M C 2.235 178.518 176.300 -0.029 0.000 1.067 331 M CA 1.321 56.549 55.300 -0.121 0.000 1.095 331 M CB -0.644 31.893 32.600 -0.105 0.000 1.365 331 M HN 0.058 nan 8.290 nan 0.000 0.406 332 K N 0.732 121.117 120.400 -0.026 0.000 2.116 332 K HA -0.081 3.847 4.320 -0.654 0.000 0.203 332 K C 1.401 178.005 176.600 0.007 0.000 1.052 332 K CA 1.190 57.472 56.287 -0.008 0.000 0.952 332 K CB -0.250 32.235 32.500 -0.025 0.000 0.729 332 K HN 0.198 nan 8.250 nan 0.000 0.446 333 D N 0.463 120.873 120.400 0.016 0.000 2.149 333 D HA -0.157 4.090 4.640 -0.654 0.000 0.198 333 D C 1.873 178.257 176.300 0.139 0.000 0.990 333 D CA 1.142 55.191 54.000 0.083 0.000 0.839 333 D CB -0.054 40.814 40.800 0.113 0.000 0.948 333 D HN 0.278 nan 8.370 nan 0.000 0.460 334 I N 0.521 121.136 120.570 0.074 0.000 2.179 334 I HA -0.231 3.546 4.170 -0.654 0.000 0.242 334 I C 2.404 178.558 176.117 0.063 0.000 1.088 334 I CA 0.760 62.095 61.300 0.058 0.000 1.357 334 I CB -0.222 37.780 38.000 0.004 0.000 1.051 334 I HN -0.026 nan 8.210 nan 0.000 0.409 335 L N 0.160 121.413 121.223 0.051 0.000 2.141 335 L HA -0.184 3.764 4.340 -0.654 0.000 0.209 335 L C 2.368 179.260 176.870 0.037 0.000 1.094 335 L CA 1.129 56.003 54.840 0.057 0.000 0.763 335 L CB -0.345 41.756 42.059 0.070 0.000 0.908 335 L HN 0.276 nan 8.230 nan 0.000 0.437 336 L N -2.167 119.066 121.223 0.017 0.000 2.307 336 L HA 0.013 3.961 4.340 -0.654 0.000 0.211 336 L C 1.116 177.942 176.870 -0.073 0.000 1.099 336 L CA 0.075 54.891 54.840 -0.040 0.000 0.816 336 L CB -0.255 41.754 42.059 -0.082 0.000 0.952 336 L HN 0.214 nan 8.230 nan 0.000 0.455 337 H N 0.000 119.063 119.070 -0.012 0.000 2.539 337 H HA 0.000 4.164 4.556 -0.654 0.000 0.296 337 H CA 0.000 56.038 56.048 -0.016 0.000 1.023 337 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 337 H HN 0.000 nan 8.280 nan 0.000 0.496