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 1z93_1_A DATA FIRST_RESID 4 DATA SEQUENCE EWGYASHNGP DHWHELFPNA KGENQSPIEL HTKDIRHDPS LQPWSVSYDG DATA SEQUENCE GSAKTILNNG KTCRVVFDDT YDRSMLRGGP LPGPYRLRQF HLHWGSSDDH DATA SEQUENCE GSEHTVDGVK YAAELHLVHW NPXKYNTFKE ALKQRDGIAV IGIFLKIGHE DATA SEQUENCE NGEFQIFLDA LDKIKTKGKE APFTKFDPSS LFPASRDYWT YQGSFTTPPC DATA SEQUENCE EECIVWLLLK EPMTVSSDQM AKLRSLLSSA ENEPPVPLVS NWRPPQPINN DATA SEQUENCE RVVRASFKHH HHHH 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.688 176.600 0.147 0.000 1.382 4 E CA 0.000 56.459 56.400 0.097 0.000 0.976 4 E CB 0.000 29.882 29.700 0.304 0.000 0.812 5 W N 1.864 123.161 121.300 -0.004 0.000 2.758 5 W HA 0.821 5.479 4.660 -0.002 0.000 0.355 5 W C 0.054 176.534 176.519 -0.064 0.000 1.223 5 W CA -0.243 57.074 57.345 -0.046 0.000 1.182 5 W CB 0.260 29.512 29.460 -0.347 0.000 1.464 5 W HN 0.174 nan 8.180 nan 0.000 0.630 6 G N -0.680 108.191 108.800 0.118 0.000 2.494 6 G HA2 0.406 4.365 3.960 -0.002 0.000 0.308 6 G HA3 0.406 4.365 3.960 -0.002 0.000 0.308 6 G C -2.182 172.734 174.900 0.027 0.000 1.263 6 G CA -0.715 44.317 45.100 -0.113 0.000 0.840 6 G HN 0.424 nan 8.290 nan 0.000 0.479 7 Y N 0.814 121.179 120.300 0.108 0.000 2.660 7 Y HA 0.633 5.182 4.550 -0.002 0.000 0.254 7 Y C 1.527 177.402 175.900 -0.040 0.000 1.176 7 Y CA 0.108 58.239 58.100 0.052 0.000 1.195 7 Y CB 0.577 39.045 38.460 0.012 0.000 1.190 7 Y HN 0.725 nan 8.280 nan 0.000 0.535 8 A N 0.388 123.233 122.820 0.042 0.000 2.296 8 A HA 0.259 4.578 4.320 -0.002 0.000 0.276 8 A C 1.646 179.226 177.584 -0.007 0.000 1.356 8 A CA 0.451 52.502 52.037 0.023 0.000 0.825 8 A CB -0.173 18.843 19.000 0.027 0.000 1.308 8 A HN 0.309 nan 8.150 nan 0.000 0.515 9 S N -1.225 114.529 115.700 0.089 0.000 2.478 9 S HA -0.064 4.405 4.470 -0.002 0.000 0.222 9 S C 1.324 175.994 174.600 0.116 0.000 1.008 9 S CA 0.953 59.215 58.200 0.104 0.000 0.928 9 S CB -0.465 62.809 63.200 0.123 0.000 0.781 9 S HN 0.903 nan 8.310 nan 0.000 0.518 10 H N 1.736 120.796 119.070 -0.017 0.000 2.595 10 H HA 0.246 4.800 4.556 -0.002 0.000 0.265 10 H C 0.466 175.656 175.328 -0.231 0.000 0.953 10 H CA 0.744 56.684 56.048 -0.181 0.000 1.197 10 H CB -0.423 29.272 29.762 -0.112 0.000 1.438 10 H HN 0.626 nan 8.280 nan 0.000 0.531 11 N N 0.799 119.169 118.700 -0.550 0.000 2.377 11 N HA 0.174 4.913 4.740 -0.002 0.000 0.259 11 N C 0.418 175.967 175.510 0.065 0.000 1.332 11 N CA 0.059 52.993 53.050 -0.193 0.000 0.877 11 N CB 0.186 38.503 38.487 -0.283 0.000 1.299 11 N HN 0.268 nan 8.380 nan 0.000 0.501 12 G N 0.910 109.704 108.800 -0.009 0.000 2.557 12 G HA2 0.382 4.341 3.960 -0.002 0.000 0.292 12 G HA3 0.382 4.341 3.960 -0.002 0.000 0.292 12 G C -1.566 172.865 174.900 -0.780 0.000 1.237 12 G CA -1.471 43.497 45.100 -0.221 0.000 0.978 12 G HN -0.100 nan 8.290 nan 0.000 0.498 13 P HA -0.159 nan 4.420 nan 0.000 0.220 13 P C 0.915 177.707 177.300 -0.847 0.000 1.155 13 P CA 1.503 63.530 63.100 -1.788 0.000 0.880 13 P CB 0.175 31.178 31.700 -1.161 0.000 0.790 14 D N -3.040 117.028 120.400 -0.555 0.000 2.378 14 D HA -0.094 4.545 4.640 -0.002 0.000 0.227 14 D C 1.167 177.220 176.300 -0.412 0.000 1.012 14 D CA 0.847 54.580 54.000 -0.445 0.000 0.905 14 D CB -0.357 40.185 40.800 -0.430 0.000 0.895 14 D HN 0.377 nan 8.370 nan 0.000 0.532 15 H N -2.270 116.747 119.070 -0.089 0.000 3.058 15 H HA 0.063 4.618 4.556 -0.002 0.000 0.266 15 H C 1.046 176.591 175.328 0.361 0.000 1.135 15 H CA -0.205 55.934 56.048 0.153 0.000 1.174 15 H CB 0.274 30.092 29.762 0.095 0.000 1.581 15 H HN 0.183 nan 8.280 nan 0.000 0.553 16 W N 1.825 123.277 121.300 0.253 0.000 2.379 16 W HA -0.123 4.537 4.660 -0.001 0.000 0.307 16 W C 2.576 179.279 176.519 0.306 0.000 1.200 16 W CA 1.267 58.756 57.345 0.241 0.000 1.297 16 W CB -1.157 28.329 29.460 0.044 0.000 1.140 16 W HN 0.437 nan 8.180 nan 0.000 0.507 17 H N 0.395 119.652 119.070 0.311 0.000 2.492 17 H HA -0.172 4.383 4.556 -0.001 0.000 0.296 17 H C 1.526 176.941 175.328 0.145 0.000 1.095 17 H CA 1.850 58.014 56.048 0.193 0.000 1.281 17 H CB -0.962 28.863 29.762 0.105 0.000 1.374 17 H HN 0.320 nan 8.280 nan 0.000 0.545 18 E N 0.471 120.540 120.200 -0.219 0.000 2.152 18 E HA -0.002 4.347 4.350 -0.002 0.000 0.192 18 E C 1.935 178.470 176.600 -0.108 0.000 0.983 18 E CA 0.651 56.883 56.400 -0.280 0.000 0.818 18 E CB 0.217 29.860 29.700 -0.096 0.000 0.758 18 E HN 0.531 nan 8.360 nan 0.000 0.467 19 L N -0.809 120.411 121.223 -0.005 0.000 2.575 19 L HA 0.207 4.546 4.340 -0.002 0.000 0.228 19 L C -0.210 176.306 176.870 -0.590 0.000 1.075 19 L CA -0.119 54.572 54.840 -0.249 0.000 0.867 19 L CB 0.651 42.589 42.059 -0.203 0.000 1.097 19 L HN 0.003 nan 8.230 nan 0.000 0.485 20 F N -0.447 119.498 119.950 -0.009 0.000 2.676 20 F HA 0.366 4.892 4.527 -0.002 0.000 0.371 20 F C -1.817 173.990 175.800 0.012 0.000 1.141 20 F CA -1.936 56.041 58.000 -0.039 0.000 1.133 20 F CB 0.722 39.645 39.000 -0.128 0.000 1.376 20 F HN -0.282 nan 8.300 nan 0.000 0.491 21 P HA -0.234 nan 4.420 nan 0.000 0.218 21 P C 1.354 178.727 177.300 0.122 0.000 1.152 21 P CA 1.490 64.644 63.100 0.089 0.000 0.857 21 P CB 0.274 31.992 31.700 0.030 0.000 0.787 22 N N -0.777 117.996 118.700 0.121 0.000 2.272 22 N HA -0.143 4.596 4.740 -0.002 0.000 0.185 22 N C 1.633 177.220 175.510 0.129 0.000 1.014 22 N CA 1.383 54.498 53.050 0.107 0.000 0.870 22 N CB -0.706 37.834 38.487 0.089 0.000 0.975 22 N HN 0.111 nan 8.380 nan 0.000 0.433 23 A N 1.272 124.198 122.820 0.176 0.000 1.986 23 A HA -0.140 4.179 4.320 -0.002 0.000 0.220 23 A C 2.064 179.738 177.584 0.151 0.000 1.171 23 A CA 1.305 53.463 52.037 0.202 0.000 0.640 23 A CB -0.154 19.038 19.000 0.319 0.000 0.811 23 A HN 0.066 nan 8.150 nan 0.000 0.451 24 K N 0.102 120.594 120.400 0.153 0.000 2.459 24 K HA 0.050 4.369 4.320 -0.002 0.000 0.193 24 K C 1.218 177.862 176.600 0.074 0.000 1.030 24 K CA 0.482 56.832 56.287 0.105 0.000 1.026 24 K CB -0.703 31.880 32.500 0.139 0.000 0.809 24 K HN 0.448 nan 8.250 nan 0.000 0.504 25 G N 1.215 110.065 108.800 0.082 0.000 2.825 25 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.241 25 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.241 25 G C 0.493 175.429 174.900 0.060 0.000 1.239 25 G CA -0.227 44.916 45.100 0.071 0.000 0.859 25 G HN 0.231 nan 8.290 nan 0.000 0.598 26 E N -0.136 120.098 120.200 0.057 0.000 2.442 26 E HA -0.013 4.336 4.350 -0.002 0.000 0.195 26 E C 0.532 177.172 176.600 0.066 0.000 1.030 26 E CA 0.149 56.579 56.400 0.050 0.000 0.869 26 E CB 0.215 29.941 29.700 0.044 0.000 0.857 26 E HN 0.398 nan 8.360 nan 0.000 0.505 27 N N 1.360 120.115 118.700 0.091 0.000 2.480 27 N HA 0.064 4.803 4.740 -0.002 0.000 0.281 27 N C -0.456 175.156 175.510 0.170 0.000 1.381 27 N CA 0.004 53.133 53.050 0.132 0.000 0.903 27 N CB 0.803 39.375 38.487 0.141 0.000 1.274 27 N HN 0.063 nan 8.380 nan 0.000 0.505 28 Q N 0.682 120.561 119.800 0.130 0.000 2.421 28 Q HA 0.253 4.592 4.340 -0.002 0.000 0.255 28 Q C 0.054 176.144 176.000 0.151 0.000 1.013 28 Q CA 0.549 56.437 55.803 0.141 0.000 0.895 28 Q CB 1.141 29.934 28.738 0.093 0.000 1.271 28 Q HN 0.081 nan 8.270 nan 0.000 0.460 29 S N 1.874 117.675 115.700 0.168 0.000 2.600 29 S HA 0.637 5.106 4.470 -0.002 0.000 0.300 29 S C -2.304 172.293 174.600 -0.006 0.000 1.087 29 S CA -1.124 57.125 58.200 0.081 0.000 0.965 29 S CB 2.098 65.397 63.200 0.165 0.000 1.089 29 S HN 0.456 nan 8.310 nan 0.000 0.496 30 P HA 0.551 nan 4.420 nan 0.000 0.293 30 P C -0.911 176.132 177.300 -0.428 0.000 1.304 30 P CA -0.563 62.146 63.100 -0.652 0.000 0.767 30 P CB 0.465 31.558 31.700 -1.012 0.000 1.247 31 I N -4.756 115.512 120.570 -0.503 0.000 3.095 31 I HA 0.528 4.697 4.170 -0.002 0.000 0.310 31 I C -0.694 175.270 176.117 -0.253 0.000 1.196 31 I CA -1.364 59.743 61.300 -0.323 0.000 0.985 31 I CB 2.415 40.157 38.000 -0.430 0.000 1.250 31 I HN 0.149 nan 8.210 nan 0.000 0.446 32 E N 3.097 123.147 120.200 -0.250 0.000 2.283 32 E HA 0.486 4.835 4.350 -0.002 0.000 0.278 32 E C -1.262 175.060 176.600 -0.464 0.000 1.027 32 E CA -0.624 55.580 56.400 -0.327 0.000 0.843 32 E CB 2.042 31.543 29.700 -0.333 0.000 1.062 32 E HN 0.407 nan 8.360 nan 0.000 0.401 33 L N 4.139 125.051 121.223 -0.519 0.000 2.276 33 L HA 0.264 4.603 4.340 -0.002 0.000 0.286 33 L C -0.347 176.137 176.870 -0.643 0.000 1.024 33 L CA -0.570 53.937 54.840 -0.556 0.000 0.826 33 L CB 0.526 42.231 42.059 -0.589 0.000 1.211 33 L HN 0.404 nan 8.230 nan 0.000 0.422 34 H N 2.324 121.234 119.070 -0.266 0.000 2.673 34 H HA 0.127 4.682 4.556 -0.002 0.000 0.293 34 H C 1.121 176.315 175.328 -0.224 0.000 1.065 34 H CA -0.263 55.656 56.048 -0.215 0.000 1.236 34 H CB 1.473 31.136 29.762 -0.165 0.000 1.389 34 H HN 0.686 nan 8.280 nan 0.000 0.481 35 T N 0.584 115.061 114.554 -0.127 0.000 2.760 35 T HA -0.240 4.109 4.350 -0.002 0.000 0.269 35 T C 1.529 176.175 174.700 -0.090 0.000 1.047 35 T CA 1.281 63.321 62.100 -0.100 0.000 1.139 35 T CB 0.076 68.930 68.868 -0.024 0.000 0.855 35 T HN 0.387 nan 8.240 nan 0.000 0.471 36 K N 1.118 121.425 120.400 -0.156 0.000 2.362 36 K HA 0.001 4.320 4.320 -0.002 0.000 0.200 36 K C 0.752 177.273 176.600 -0.131 0.000 1.046 36 K CA 1.148 57.292 56.287 -0.240 0.000 0.952 36 K CB 0.083 32.427 32.500 -0.259 0.000 0.753 36 K HN 0.375 nan 8.250 nan 0.000 0.466 37 D N 0.118 120.468 120.400 -0.083 0.000 2.501 37 D HA 0.185 4.824 4.640 -0.002 0.000 0.226 37 D C -0.398 175.870 176.300 -0.054 0.000 1.198 37 D CA 0.100 54.063 54.000 -0.062 0.000 0.830 37 D CB 0.363 41.136 40.800 -0.046 0.000 1.014 37 D HN 0.089 nan 8.370 nan 0.000 0.496 38 I N 0.989 121.527 120.570 -0.054 0.000 2.418 38 I HA 0.290 4.459 4.170 -0.002 0.000 0.287 38 I C 0.179 176.295 176.117 -0.001 0.000 1.008 38 I CA -1.069 60.210 61.300 -0.035 0.000 1.104 38 I CB 2.053 40.013 38.000 -0.068 0.000 1.264 38 I HN -0.267 nan 8.210 nan 0.000 0.438 39 R N 4.893 125.397 120.500 0.006 0.000 2.349 39 R HA 0.300 4.639 4.340 -0.002 0.000 0.299 39 R C -0.480 175.833 176.300 0.022 0.000 1.027 39 R CA -0.517 55.592 56.100 0.015 0.000 0.958 39 R CB 0.871 31.169 30.300 -0.004 0.000 1.047 39 R HN 0.607 nan 8.270 nan 0.000 0.468 40 H N 2.149 121.182 119.070 -0.060 0.000 2.767 40 H HA 0.102 4.657 4.556 -0.002 0.000 0.316 40 H C -1.231 174.064 175.328 -0.055 0.000 1.059 40 H CA 0.004 55.993 56.048 -0.099 0.000 1.461 40 H CB 0.847 30.556 29.762 -0.089 0.000 1.475 40 H HN 0.569 nan 8.280 nan 0.000 0.531 41 D N 5.975 126.059 120.400 -0.525 0.000 2.460 41 D HA 0.205 4.843 4.640 -0.002 0.000 0.232 41 D C -1.985 173.963 176.300 -0.587 0.000 1.079 41 D CA -2.492 51.244 54.000 -0.439 0.000 0.864 41 D CB 1.579 42.274 40.800 -0.175 0.000 1.048 41 D HN 0.413 nan 8.370 nan 0.000 0.523 42 P HA -0.116 nan 4.420 nan 0.000 0.223 42 P C 1.179 178.415 177.300 -0.107 0.000 1.144 42 P CA 0.862 63.787 63.100 -0.291 0.000 0.783 42 P CB 0.268 31.892 31.700 -0.126 0.000 0.771 43 S N -1.582 114.056 115.700 -0.103 0.000 2.496 43 S HA 0.012 4.481 4.470 -0.002 0.000 0.224 43 S C 0.858 175.455 174.600 -0.005 0.000 0.996 43 S CA 0.026 58.204 58.200 -0.035 0.000 0.927 43 S CB -1.125 62.059 63.200 -0.027 0.000 0.774 43 S HN 0.042 nan 8.310 nan 0.000 0.524 44 L N 3.332 124.545 121.223 -0.017 0.000 2.562 44 L HA 0.097 4.436 4.340 -0.002 0.000 0.271 44 L C 0.808 177.739 176.870 0.102 0.000 1.167 44 L CA -0.241 54.632 54.840 0.055 0.000 0.917 44 L CB 0.252 42.320 42.059 0.015 0.000 1.187 44 L HN 0.554 nan 8.230 nan 0.000 0.482 45 Q N 4.837 124.717 119.800 0.133 0.000 2.185 45 Q HA 0.574 4.912 4.340 -0.002 0.000 0.225 45 Q C -2.520 173.594 176.000 0.190 0.000 0.983 45 Q CA -2.195 53.679 55.803 0.118 0.000 0.950 45 Q CB 0.176 28.954 28.738 0.067 0.000 1.176 45 Q HN 0.310 nan 8.270 nan 0.000 0.510 46 P HA 0.070 nan 4.420 nan 0.000 0.274 46 P C -1.071 176.229 177.300 0.000 0.000 1.237 46 P CA -0.442 62.676 63.100 0.031 0.000 0.793 46 P CB 0.324 31.965 31.700 -0.098 0.000 0.977 47 W N 0.366 121.581 121.300 -0.142 0.000 2.627 47 W HA 0.681 5.340 4.660 -0.001 0.000 0.339 47 W C -1.072 175.332 176.519 -0.191 0.000 1.058 47 W CA -1.060 56.145 57.345 -0.234 0.000 1.223 47 W CB 0.794 30.000 29.460 -0.424 0.000 1.389 47 W HN 0.448 nan 8.180 nan 0.000 0.541 48 S N 1.263 117.001 115.700 0.062 0.000 2.546 48 S HA 0.713 5.181 4.470 -0.002 0.000 0.274 48 S C -0.871 173.777 174.600 0.081 0.000 1.121 48 S CA -0.805 57.356 58.200 -0.065 0.000 0.887 48 S CB 1.487 64.609 63.200 -0.130 0.000 1.094 48 S HN 1.021 nan 8.310 nan 0.000 0.474 49 V N -0.865 119.061 119.914 0.019 0.000 2.815 49 V HA 0.946 5.065 4.120 -0.002 0.000 0.314 49 V C -0.473 175.499 176.094 -0.204 0.000 1.064 49 V CA -0.627 61.598 62.300 -0.124 0.000 0.952 49 V CB 1.781 33.343 31.823 -0.434 0.000 1.020 49 V HN 0.938 nan 8.190 nan 0.000 0.439 50 S N 3.146 118.766 115.700 -0.134 0.000 2.389 50 S HA 0.528 4.997 4.470 -0.002 0.000 0.201 50 S C -0.844 173.835 174.600 0.131 0.000 1.422 50 S CA -0.366 57.812 58.200 -0.036 0.000 1.216 50 S CB -0.038 63.167 63.200 0.009 0.000 1.130 50 S HN 0.742 nan 8.310 nan 0.000 0.465 51 Y N 1.181 121.470 120.300 -0.017 0.000 2.335 51 Y HA 0.431 4.980 4.550 -0.001 0.000 0.323 51 Y C 0.422 176.310 175.900 -0.021 0.000 1.224 51 Y CA -1.170 56.907 58.100 -0.038 0.000 1.241 51 Y CB 0.916 39.329 38.460 -0.079 0.000 1.235 51 Y HN 0.329 nan 8.280 nan 0.000 0.492 52 D N 0.820 121.320 120.400 0.168 0.000 2.453 52 D HA 0.187 4.826 4.640 -0.002 0.000 0.238 52 D C 0.803 177.182 176.300 0.131 0.000 1.088 52 D CA -0.449 53.615 54.000 0.108 0.000 0.854 52 D CB 1.444 42.285 40.800 0.068 0.000 1.076 52 D HN 0.785 nan 8.370 nan 0.000 0.533 53 G N 2.563 111.429 108.800 0.109 0.000 2.479 53 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.220 53 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.220 53 G C 1.246 176.205 174.900 0.098 0.000 1.115 53 G CA 0.616 45.784 45.100 0.114 0.000 0.757 53 G HN 0.568 nan 8.290 nan 0.000 0.560 54 G N 0.416 109.261 108.800 0.074 0.000 2.848 54 G HA2 0.066 4.025 3.960 -0.002 0.000 0.208 54 G HA3 0.066 4.025 3.960 -0.002 0.000 0.208 54 G C 1.865 176.801 174.900 0.060 0.000 1.152 54 G CA 1.178 46.309 45.100 0.051 0.000 0.789 54 G HN 0.619 nan 8.290 nan 0.000 0.531 55 S N -0.154 115.610 115.700 0.107 0.000 2.528 55 S HA 0.499 4.968 4.470 -0.002 0.000 0.219 55 S C 1.363 176.022 174.600 0.098 0.000 0.985 55 S CA 0.414 58.690 58.200 0.126 0.000 0.914 55 S CB 0.112 63.407 63.200 0.158 0.000 0.776 55 S HN 0.484 nan 8.310 nan 0.000 0.526 56 A N 1.445 124.257 122.820 -0.012 0.000 2.477 56 A HA 0.457 4.776 4.320 -0.002 0.000 0.246 56 A C 0.913 178.351 177.584 -0.243 0.000 1.078 56 A CA -0.241 51.526 52.037 -0.450 0.000 0.770 56 A CB 0.363 19.177 19.000 -0.311 0.000 1.011 56 A HN 0.513 nan 8.150 nan 0.000 0.494 57 K N 0.438 120.674 120.400 -0.272 0.000 2.363 57 K HA 0.181 4.500 4.320 -0.002 0.000 0.215 57 K C -0.113 176.442 176.600 -0.075 0.000 1.179 57 K CA 0.877 57.092 56.287 -0.120 0.000 0.856 57 K CB 0.504 32.956 32.500 -0.079 0.000 1.371 57 K HN 0.706 nan 8.250 nan 0.000 0.455 58 T N 0.702 115.194 114.554 -0.104 0.000 2.916 58 T HA 0.504 4.852 4.350 -0.002 0.000 0.292 58 T C -1.191 173.432 174.700 -0.128 0.000 1.055 58 T CA -0.621 61.437 62.100 -0.070 0.000 1.009 58 T CB 2.217 71.045 68.868 -0.068 0.000 1.118 58 T HN 0.101 nan 8.240 nan 0.000 0.497 59 I N 3.124 123.612 120.570 -0.137 0.000 2.465 59 I HA 0.706 4.875 4.170 -0.002 0.000 0.291 59 I C -1.712 174.311 176.117 -0.158 0.000 1.014 59 I CA -1.200 59.953 61.300 -0.246 0.000 1.093 59 I CB 1.062 38.782 38.000 -0.467 0.000 1.267 59 I HN 0.663 nan 8.210 nan 0.000 0.431 60 L N 5.419 126.570 121.223 -0.121 0.000 2.403 60 L HA 0.701 5.040 4.340 -0.002 0.000 0.253 60 L C -1.432 175.416 176.870 -0.036 0.000 1.045 60 L CA -0.652 54.145 54.840 -0.072 0.000 0.845 60 L CB 1.601 43.628 42.059 -0.052 0.000 1.447 60 L HN 0.526 nan 8.230 nan 0.000 0.411 61 N N 1.067 119.754 118.700 -0.021 0.000 2.531 61 N HA 0.274 5.013 4.740 -0.002 0.000 0.268 61 N C -0.874 174.638 175.510 0.002 0.000 1.023 61 N CA -0.348 52.709 53.050 0.011 0.000 0.896 61 N CB 0.975 39.465 38.487 0.005 0.000 1.233 61 N HN 0.878 nan 8.380 nan 0.000 0.512 62 N N 2.903 121.607 118.700 0.006 0.000 2.268 62 N HA 0.152 4.891 4.740 -0.002 0.000 0.204 62 N C 1.030 176.514 175.510 -0.042 0.000 1.124 62 N CA 0.458 53.497 53.050 -0.019 0.000 0.838 62 N CB -0.045 38.432 38.487 -0.016 0.000 0.994 62 N HN 0.697 nan 8.380 nan 0.000 0.489 63 G N 0.177 108.968 108.800 -0.014 0.000 2.179 63 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.260 63 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.260 63 G C 1.021 175.900 174.900 -0.036 0.000 0.977 63 G CA 0.745 45.831 45.100 -0.025 0.000 0.641 63 G HN 0.441 nan 8.290 nan 0.000 0.533 64 K N -0.850 119.533 120.400 -0.029 0.000 2.399 64 K HA 0.467 4.786 4.320 -0.002 0.000 0.196 64 K C 0.912 177.536 176.600 0.040 0.000 1.117 64 K CA 1.274 57.572 56.287 0.019 0.000 0.965 64 K CB 0.842 33.341 32.500 -0.001 0.000 0.983 64 K HN 0.617 nan 8.250 nan 0.000 0.531 65 T N -1.801 112.790 114.554 0.062 0.000 2.652 65 T HA 0.273 4.622 4.350 -0.002 0.000 0.303 65 T C -1.714 173.117 174.700 0.218 0.000 1.738 65 T CA -0.697 61.473 62.100 0.117 0.000 0.969 65 T CB -0.081 68.802 68.868 0.025 0.000 1.778 65 T HN 0.147 nan 8.240 nan 0.000 0.494 66 C N 2.311 121.826 119.300 0.357 0.000 2.322 66 C HA 0.935 5.393 4.460 -0.002 0.000 0.324 66 C C -0.052 175.093 174.990 0.258 0.000 1.284 66 C CA -0.959 58.218 59.018 0.264 0.000 1.606 66 C CB -0.084 27.822 27.740 0.275 0.000 2.251 66 C HN 1.027 nan 8.230 nan 0.000 0.502 67 R N 2.559 123.128 120.500 0.115 0.000 2.670 67 R HA 0.768 5.107 4.340 -0.002 0.000 0.289 67 R C -1.746 174.466 176.300 -0.147 0.000 0.965 67 R CA -0.440 55.692 56.100 0.054 0.000 0.899 67 R CB 1.965 32.319 30.300 0.089 0.000 1.173 67 R HN 0.725 nan 8.270 nan 0.000 0.456 68 V N 4.605 124.284 119.914 -0.392 0.000 2.398 68 V HA 0.340 4.459 4.120 -0.002 0.000 0.286 68 V C -0.263 175.655 176.094 -0.293 0.000 1.026 68 V CA -0.668 61.317 62.300 -0.524 0.000 0.868 68 V CB 1.757 32.970 31.823 -1.017 0.000 0.982 68 V HN 0.510 nan 8.190 nan 0.000 0.443 69 V N 5.729 125.498 119.914 -0.242 0.000 2.472 69 V HA 0.556 4.675 4.120 -0.002 0.000 0.290 69 V C -0.455 175.513 176.094 -0.211 0.000 1.037 69 V CA -0.445 61.798 62.300 -0.094 0.000 0.908 69 V CB 1.425 33.203 31.823 -0.074 0.000 0.985 69 V HN 0.629 nan 8.190 nan 0.000 0.454 70 F N 1.203 121.122 119.950 -0.052 0.000 2.541 70 F HA 0.448 4.974 4.527 -0.002 0.000 0.331 70 F C 0.310 176.093 175.800 -0.027 0.000 1.057 70 F CA -1.251 56.727 58.000 -0.037 0.000 0.975 70 F CB 1.045 40.000 39.000 -0.076 0.000 1.246 70 F HN 0.470 nan 8.300 nan 0.000 0.484 71 D N 1.219 121.710 120.400 0.152 0.000 2.352 71 D HA 0.104 4.743 4.640 -0.002 0.000 0.245 71 D C -0.330 176.009 176.300 0.065 0.000 1.224 71 D CA -0.256 53.798 54.000 0.090 0.000 0.879 71 D CB 0.155 40.994 40.800 0.065 0.000 1.057 71 D HN 0.475 nan 8.370 nan 0.000 0.491 72 D N 1.455 121.927 120.400 0.121 0.000 2.755 72 D HA -0.023 4.616 4.640 -0.002 0.000 0.257 72 D C 1.023 177.454 176.300 0.218 0.000 1.291 72 D CA -0.262 53.823 54.000 0.141 0.000 0.836 72 D CB -0.338 40.659 40.800 0.329 0.000 1.059 72 D HN 0.307 nan 8.370 nan 0.000 0.486 73 T N -2.705 111.962 114.554 0.188 0.000 3.118 73 T HA 0.096 4.445 4.350 -0.002 0.000 0.260 73 T C 0.484 175.395 174.700 0.351 0.000 1.139 73 T CA 0.436 62.700 62.100 0.273 0.000 1.085 73 T CB -0.795 68.235 68.868 0.270 0.000 0.934 73 T HN 0.481 nan 8.240 nan 0.000 0.518 74 Y N -2.109 118.237 120.300 0.077 0.000 2.741 74 Y HA 0.503 5.051 4.550 -0.002 0.000 0.339 74 Y C -1.904 173.993 175.900 -0.004 0.000 1.226 74 Y CA -1.831 56.288 58.100 0.031 0.000 1.072 74 Y CB 0.246 38.726 38.460 0.034 0.000 1.331 74 Y HN -0.240 nan 8.280 nan 0.000 0.453 75 D N 2.684 123.093 120.400 0.015 0.000 2.385 75 D HA 0.183 4.822 4.640 -0.002 0.000 0.260 75 D C 0.317 176.494 176.300 -0.206 0.000 1.326 75 D CA 0.337 54.276 54.000 -0.102 0.000 1.023 75 D CB 0.555 41.352 40.800 -0.006 0.000 1.083 75 D HN 0.613 nan 8.370 nan 0.000 0.517 76 R N 0.333 120.614 120.500 -0.364 0.000 2.125 76 R HA 0.117 4.456 4.340 -0.002 0.000 0.195 76 R C 0.292 176.539 176.300 -0.087 0.000 1.138 76 R CA 0.025 55.945 56.100 -0.300 0.000 1.123 76 R CB 0.344 30.380 30.300 -0.441 0.000 1.049 76 R HN 0.026 nan 8.270 nan 0.000 0.503 77 S N 1.881 117.534 115.700 -0.077 0.000 2.520 77 S HA 0.426 4.895 4.470 -0.002 0.000 0.324 77 S C -0.436 174.238 174.600 0.125 0.000 1.069 77 S CA -0.504 57.730 58.200 0.057 0.000 1.121 77 S CB 1.202 64.296 63.200 -0.175 0.000 0.971 77 S HN 0.081 nan 8.310 nan 0.000 0.463 78 M N 3.126 122.860 119.600 0.223 0.000 2.508 78 M HA 0.545 5.024 4.480 -0.002 0.000 0.327 78 M C -0.790 175.658 176.300 0.246 0.000 1.160 78 M CA -1.211 54.202 55.300 0.188 0.000 0.980 78 M CB 1.221 33.868 32.600 0.078 0.000 1.693 78 M HN 0.495 nan 8.290 nan 0.000 0.452 79 L N 4.280 125.615 121.223 0.186 0.000 2.325 79 L HA 0.708 5.047 4.340 -0.002 0.000 0.281 79 L C -0.555 176.294 176.870 -0.034 0.000 1.004 79 L CA -0.076 54.780 54.840 0.027 0.000 0.823 79 L CB 0.873 42.746 42.059 -0.309 0.000 1.236 79 L HN 0.830 nan 8.230 nan 0.000 0.415 80 R N 3.343 123.834 120.500 -0.015 0.000 2.855 80 R HA 1.000 5.339 4.340 -0.002 0.000 0.266 80 R C 0.015 176.306 176.300 -0.015 0.000 1.034 80 R CA -0.567 55.520 56.100 -0.023 0.000 0.944 80 R CB 1.021 31.324 30.300 0.004 0.000 1.219 80 R HN 1.034 nan 8.270 nan 0.000 0.474 81 G N -0.369 108.418 108.800 -0.022 0.000 2.632 81 G HA2 0.235 4.194 3.960 -0.002 0.000 0.224 81 G HA3 0.235 4.194 3.960 -0.002 0.000 0.224 81 G C 0.450 175.341 174.900 -0.015 0.000 1.341 81 G CA -0.102 44.999 45.100 0.001 0.000 0.880 81 G HN 1.721 nan 8.290 nan 0.000 0.566 82 G N -0.851 107.979 108.800 0.049 0.000 2.598 82 G HA2 0.064 4.023 3.960 -0.002 0.000 0.269 82 G HA3 0.064 4.023 3.960 -0.002 0.000 0.269 82 G C -0.476 174.444 174.900 0.033 0.000 1.289 82 G CA 1.108 46.244 45.100 0.060 0.000 0.926 82 G HN 1.547 nan 8.290 nan 0.000 0.567 83 P HA 0.114 nan 4.420 nan 0.000 0.247 83 P C 0.625 177.896 177.300 -0.049 0.000 1.225 83 P CA 0.460 63.570 63.100 0.018 0.000 0.768 83 P CB -0.167 31.565 31.700 0.054 0.000 1.020 84 L N 2.010 123.160 121.223 -0.121 0.000 2.350 84 L HA 0.245 4.584 4.340 -0.002 0.000 0.275 84 L C -0.374 176.486 176.870 -0.017 0.000 1.099 84 L CA -1.857 52.890 54.840 -0.155 0.000 0.808 84 L CB 0.583 42.395 42.059 -0.412 0.000 1.149 84 L HN -0.185 nan 8.230 nan 0.000 0.442 85 P HA 0.056 nan 4.420 nan 0.000 0.229 85 P C 0.413 177.753 177.300 0.067 0.000 1.160 85 P CA 0.575 63.717 63.100 0.069 0.000 0.777 85 P CB 0.695 32.443 31.700 0.081 0.000 0.814 86 G N -0.538 108.338 108.800 0.128 0.000 2.548 86 G HA2 0.462 4.421 3.960 -0.002 0.000 0.301 86 G HA3 0.462 4.421 3.960 -0.002 0.000 0.301 86 G C -3.450 171.557 174.900 0.178 0.000 1.349 86 G CA -0.973 44.183 45.100 0.093 0.000 0.792 86 G HN -0.256 nan 8.290 nan 0.000 0.481 87 P HA 0.377 nan 4.420 nan 0.000 0.271 87 P C -1.242 176.201 177.300 0.238 0.000 1.218 87 P CA 0.123 63.301 63.100 0.130 0.000 0.780 87 P CB 0.366 32.087 31.700 0.034 0.000 0.901 88 Y N 0.797 121.028 120.300 -0.114 0.000 2.446 88 Y HA 0.449 4.998 4.550 -0.001 0.000 0.345 88 Y C 1.072 176.902 175.900 -0.116 0.000 0.984 88 Y CA -1.230 56.788 58.100 -0.138 0.000 1.058 88 Y CB 2.134 40.547 38.460 -0.078 0.000 1.220 88 Y HN 0.081 nan 8.280 nan 0.000 0.455 89 R N 2.181 122.547 120.500 -0.224 0.000 2.357 89 R HA 0.283 4.622 4.340 -0.002 0.000 0.296 89 R C -1.056 175.157 176.300 -0.145 0.000 1.052 89 R CA -0.888 55.044 56.100 -0.280 0.000 0.988 89 R CB 0.981 30.900 30.300 -0.635 0.000 1.025 89 R HN 0.409 nan 8.270 nan 0.000 0.469 90 L N 3.220 124.331 121.223 -0.186 0.000 2.360 90 L HA 0.150 4.489 4.340 -0.002 0.000 0.276 90 L C 1.055 177.774 176.870 -0.252 0.000 1.121 90 L CA 0.724 55.258 54.840 -0.510 0.000 0.845 90 L CB 0.760 42.316 42.059 -0.839 0.000 1.143 90 L HN 0.651 nan 8.230 nan 0.000 0.452 91 R N 2.304 122.728 120.500 -0.127 0.000 2.194 91 R HA 0.242 4.581 4.340 -0.002 0.000 0.194 91 R C -0.626 175.746 176.300 0.120 0.000 0.985 91 R CA 0.656 56.800 56.100 0.073 0.000 1.104 91 R CB 0.477 30.844 30.300 0.112 0.000 1.092 91 R HN 0.889 nan 8.270 nan 0.000 0.555 92 Q N -0.782 119.066 119.800 0.080 0.000 2.776 92 Q HA 0.279 4.618 4.340 -0.002 0.000 0.289 92 Q C -1.380 174.758 176.000 0.230 0.000 0.912 92 Q CA -1.025 54.913 55.803 0.225 0.000 0.789 92 Q CB 0.800 29.628 28.738 0.150 0.000 1.498 92 Q HN 0.141 nan 8.270 nan 0.000 0.408 93 F N -0.844 119.247 119.950 0.235 0.000 2.576 93 F HA 0.927 5.454 4.527 -0.001 0.000 0.313 93 F C -0.785 175.112 175.800 0.161 0.000 1.078 93 F CA -0.741 57.325 58.000 0.110 0.000 0.921 93 F CB 2.142 41.196 39.000 0.090 0.000 1.232 93 F HN 0.864 nan 8.300 nan 0.000 0.459 94 H N 1.402 120.773 119.070 0.502 0.000 2.966 94 H HA 0.784 5.339 4.556 -0.002 0.000 0.330 94 H C -2.230 173.240 175.328 0.237 0.000 1.292 94 H CA -1.206 55.038 56.048 0.328 0.000 1.127 94 H CB 2.045 31.921 29.762 0.189 0.000 1.863 94 H HN 0.764 nan 8.280 nan 0.000 0.543 95 L N 0.597 122.044 121.223 0.373 0.000 2.309 95 L HA 0.446 4.785 4.340 -0.002 0.000 0.261 95 L C -0.543 176.340 176.870 0.022 0.000 1.021 95 L CA -0.712 54.296 54.840 0.279 0.000 0.823 95 L CB 2.132 44.525 42.059 0.558 0.000 1.366 95 L HN 0.606 nan 8.230 nan 0.000 0.423 96 H N -0.161 119.088 119.070 0.300 0.000 2.679 96 H HA 0.562 5.116 4.556 -0.002 0.000 0.360 96 H C -1.580 173.899 175.328 0.252 0.000 1.105 96 H CA -0.742 55.348 56.048 0.070 0.000 1.196 96 H CB 2.086 31.923 29.762 0.126 0.000 1.636 96 H HN 0.717 nan 8.280 nan 0.000 0.531 97 W N 1.128 122.575 121.300 0.246 0.000 3.025 97 W HA 0.682 5.340 4.660 -0.002 0.000 0.343 97 W C -0.759 175.807 176.519 0.078 0.000 1.246 97 W CA -1.330 56.083 57.345 0.113 0.000 1.178 97 W CB 0.474 29.993 29.460 0.098 0.000 1.463 97 W HN 0.726 nan 8.180 nan 0.000 0.578 98 G N -0.168 108.687 108.800 0.092 0.000 2.705 98 G HA2 0.430 4.389 3.960 -0.002 0.000 0.299 98 G HA3 0.430 4.389 3.960 -0.002 0.000 0.299 98 G C 0.358 175.300 174.900 0.071 0.000 1.315 98 G CA -0.397 44.622 45.100 -0.136 0.000 1.045 98 G HN 0.945 nan 8.290 nan 0.000 0.517 99 S N -1.415 114.354 115.700 0.115 0.000 2.436 99 S HA 0.117 4.586 4.470 -0.002 0.000 0.228 99 S C 1.154 175.827 174.600 0.120 0.000 1.014 99 S CA 0.896 59.219 58.200 0.205 0.000 0.950 99 S CB -0.305 63.065 63.200 0.282 0.000 0.784 99 S HN 1.119 nan 8.310 nan 0.000 0.504 100 S N 0.237 115.948 115.700 0.018 0.000 2.632 100 S HA 0.530 4.999 4.470 -0.002 0.000 0.289 100 S C -0.545 174.011 174.600 -0.073 0.000 1.115 100 S CA -0.730 57.495 58.200 0.041 0.000 0.889 100 S CB 1.389 64.684 63.200 0.159 0.000 1.116 100 S HN -0.067 nan 8.310 nan 0.000 0.486 101 D N 1.264 121.660 120.400 -0.007 0.000 2.309 101 D HA -0.082 4.557 4.640 -0.002 0.000 0.212 101 D C 1.324 177.614 176.300 -0.016 0.000 0.968 101 D CA 1.291 55.282 54.000 -0.014 0.000 0.882 101 D CB -0.207 40.600 40.800 0.011 0.000 0.918 101 D HN 0.793 nan 8.370 nan 0.000 0.503 102 D N -0.269 120.150 120.400 0.032 0.000 2.349 102 D HA -0.105 4.534 4.640 -0.002 0.000 0.224 102 D C 0.802 177.140 176.300 0.063 0.000 1.029 102 D CA 0.488 54.518 54.000 0.049 0.000 0.879 102 D CB 0.058 40.905 40.800 0.079 0.000 0.906 102 D HN 0.378 nan 8.370 nan 0.000 0.528 103 H N -3.834 115.164 119.070 -0.119 0.000 2.905 103 H HA 0.474 5.029 4.556 -0.002 0.000 0.280 103 H C 0.365 175.543 175.328 -0.249 0.000 1.445 103 H CA -0.153 55.751 56.048 -0.240 0.000 1.165 103 H CB 1.354 30.905 29.762 -0.352 0.000 1.857 103 H HN -0.024 nan 8.280 nan 0.000 0.567 104 G N 0.205 108.686 108.800 -0.531 0.000 2.901 104 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.194 104 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.194 104 G C 0.181 174.964 174.900 -0.195 0.000 1.020 104 G CA 0.280 45.093 45.100 -0.479 0.000 0.787 104 G HN 1.106 nan 8.290 nan 0.000 0.477 105 S N 0.438 116.123 115.700 -0.025 0.000 2.603 105 S HA 0.579 5.048 4.470 -0.002 0.000 0.268 105 S C 0.881 175.597 174.600 0.194 0.000 1.317 105 S CA 0.570 58.904 58.200 0.224 0.000 1.012 105 S CB 2.033 65.529 63.200 0.494 0.000 0.926 105 S HN 0.345 nan 8.310 nan 0.000 0.539 106 E N 0.602 120.987 120.200 0.309 0.000 2.075 106 E HA 0.018 4.367 4.350 -0.002 0.000 0.190 106 E C -0.029 176.626 176.600 0.092 0.000 0.969 106 E CA 0.663 57.201 56.400 0.230 0.000 0.815 106 E CB -0.117 29.695 29.700 0.187 0.000 0.776 106 E HN 0.751 nan 8.360 nan 0.000 0.457 107 H N 0.144 119.372 119.070 0.265 0.000 2.508 107 H HA 0.212 4.767 4.556 -0.002 0.000 0.358 107 H C 0.025 175.500 175.328 0.244 0.000 1.212 107 H CA 0.297 56.475 56.048 0.218 0.000 1.356 107 H CB 1.198 31.133 29.762 0.288 0.000 1.525 107 H HN -0.027 nan 8.280 nan 0.000 0.578 108 T N -1.453 113.196 114.554 0.159 0.000 2.912 108 T HA 0.548 4.897 4.350 -0.002 0.000 0.299 108 T C -1.154 173.462 174.700 -0.141 0.000 1.052 108 T CA -0.966 61.117 62.100 -0.027 0.000 0.996 108 T CB 0.954 69.759 68.868 -0.105 0.000 1.070 108 T HN 0.276 nan 8.240 nan 0.000 0.465 109 V N 3.139 122.930 119.914 -0.204 0.000 2.326 109 V HA 0.374 4.493 4.120 -0.002 0.000 0.281 109 V C -0.414 175.555 176.094 -0.209 0.000 1.015 109 V CA -0.469 61.678 62.300 -0.255 0.000 0.823 109 V CB 0.512 32.232 31.823 -0.172 0.000 1.009 109 V HN 1.134 nan 8.190 nan 0.000 0.436 110 D N 4.573 124.839 120.400 -0.224 0.000 2.723 110 D HA -0.184 4.455 4.640 -0.002 0.000 0.236 110 D C 1.339 177.607 176.300 -0.053 0.000 1.138 110 D CA 1.772 55.733 54.000 -0.066 0.000 0.676 110 D CB -1.161 39.618 40.800 -0.034 0.000 1.069 110 D HN 1.272 nan 8.370 nan 0.000 0.430 111 G N -2.391 106.356 108.800 -0.088 0.000 2.284 111 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.247 111 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.247 111 G C 0.448 175.262 174.900 -0.143 0.000 1.012 111 G CA 0.192 45.247 45.100 -0.075 0.000 0.618 111 G HN 0.708 nan 8.290 nan 0.000 0.521 112 V N 2.076 121.866 119.914 -0.208 0.000 2.508 112 V HA 0.423 4.542 4.120 -0.002 0.000 0.281 112 V C 0.671 176.483 176.094 -0.469 0.000 1.041 112 V CA 0.148 62.243 62.300 -0.341 0.000 1.016 112 V CB 1.298 32.868 31.823 -0.422 0.000 0.984 112 V HN 0.351 nan 8.190 nan 0.000 0.478 113 K N 3.949 124.091 120.400 -0.430 0.000 2.123 113 K HA 0.609 4.928 4.320 -0.002 0.000 0.259 113 K C -1.269 175.038 176.600 -0.490 0.000 0.960 113 K CA -0.531 55.546 56.287 -0.350 0.000 0.872 113 K CB 1.682 34.060 32.500 -0.203 0.000 1.079 113 K HN 0.532 nan 8.250 nan 0.000 0.440 114 Y N -0.630 119.618 120.300 -0.087 0.000 2.631 114 Y HA 0.294 4.842 4.550 -0.002 0.000 0.328 114 Y C 1.199 177.084 175.900 -0.025 0.000 1.118 114 Y CA -0.663 57.415 58.100 -0.037 0.000 1.206 114 Y CB 1.175 39.652 38.460 0.028 0.000 1.337 114 Y HN 0.709 nan 8.280 nan 0.000 0.515 115 A N 0.559 123.480 122.820 0.169 0.000 2.015 115 A HA 0.384 4.703 4.320 -0.002 0.000 0.219 115 A C 0.789 178.443 177.584 0.117 0.000 1.163 115 A CA 1.650 53.727 52.037 0.067 0.000 0.646 115 A CB -0.545 18.495 19.000 0.066 0.000 0.806 115 A HN 0.785 nan 8.150 nan 0.000 0.448 116 A N -1.770 121.169 122.820 0.200 0.000 2.564 116 A HA 0.671 4.990 4.320 -0.002 0.000 0.291 116 A C -1.075 176.655 177.584 0.244 0.000 1.102 116 A CA -0.338 51.845 52.037 0.243 0.000 0.660 116 A CB 0.732 19.883 19.000 0.252 0.000 1.283 116 A HN 0.179 nan 8.150 nan 0.000 0.430 117 E N -0.038 120.291 120.200 0.214 0.000 2.278 117 E HA 0.493 4.841 4.350 -0.002 0.000 0.272 117 E C -2.063 174.516 176.600 -0.034 0.000 0.890 117 E CA -0.619 55.841 56.400 0.100 0.000 0.770 117 E CB 1.785 31.586 29.700 0.168 0.000 1.212 117 E HN 0.680 nan 8.360 nan 0.000 0.415 118 L N 4.776 125.957 121.223 -0.071 0.000 2.275 118 L HA 0.406 4.745 4.340 -0.002 0.000 0.288 118 L C -1.423 175.450 176.870 0.006 0.000 1.046 118 L CA -0.119 54.671 54.840 -0.085 0.000 0.805 118 L CB 0.885 42.872 42.059 -0.120 0.000 1.193 118 L HN 0.611 nan 8.230 nan 0.000 0.426 119 H N 5.700 124.724 119.070 -0.077 0.000 2.638 119 H HA 0.444 4.999 4.556 -0.002 0.000 0.317 119 H C -0.986 174.260 175.328 -0.137 0.000 1.006 119 H CA -0.870 55.107 56.048 -0.118 0.000 1.222 119 H CB 1.290 30.962 29.762 -0.151 0.000 1.419 119 H HN 0.485 nan 8.280 nan 0.000 0.489 120 L N 4.672 125.943 121.223 0.081 0.000 2.255 120 L HA 0.224 4.563 4.340 -0.002 0.000 0.289 120 L C -0.371 176.534 176.870 0.059 0.000 1.046 120 L CA -0.633 54.259 54.840 0.087 0.000 0.816 120 L CB 1.040 43.193 42.059 0.157 0.000 1.197 120 L HN 0.381 nan 8.230 nan 0.000 0.427 121 V N 3.151 123.078 119.914 0.021 0.000 2.406 121 V HA 0.320 4.439 4.120 -0.002 0.000 0.272 121 V C -0.246 175.853 176.094 0.009 0.000 1.043 121 V CA -0.529 61.828 62.300 0.095 0.000 0.915 121 V CB 0.622 32.599 31.823 0.257 0.000 0.988 121 V HN 0.634 nan 8.190 nan 0.000 0.466 122 H N 3.372 122.536 119.070 0.157 0.000 2.797 122 H HA 0.769 5.324 4.556 -0.002 0.000 0.362 122 H C -0.662 174.965 175.328 0.498 0.000 1.183 122 H CA -0.725 55.471 56.048 0.247 0.000 1.197 122 H CB 1.831 31.681 29.762 0.147 0.000 1.835 122 H HN 0.777 nan 8.280 nan 0.000 0.567 123 W N 0.276 121.811 121.300 0.392 0.000 3.217 123 W HA 0.362 5.021 4.660 -0.001 0.000 0.323 123 W C -1.365 175.019 176.519 -0.226 0.000 1.216 123 W CA -0.791 56.679 57.345 0.209 0.000 1.194 123 W CB 1.162 30.842 29.460 0.367 0.000 1.397 123 W HN 0.437 nan 8.180 nan 0.000 0.537 124 N N 3.684 122.077 118.700 -0.512 0.000 2.420 124 N HA 0.287 5.026 4.740 -0.002 0.000 0.262 124 N C -2.230 173.043 175.510 -0.394 0.000 1.144 124 N CA -1.271 51.218 53.050 -0.935 0.000 0.952 124 N CB 0.859 38.729 38.487 -1.028 0.000 1.081 124 N HN 0.019 nan 8.380 nan 0.000 0.480 128 Y N 2.062 122.410 120.300 0.080 0.000 2.471 128 Y HA 0.185 4.734 4.550 -0.002 0.000 0.286 128 Y C 0.259 176.246 175.900 0.144 0.000 1.188 128 Y CA 0.052 58.211 58.100 0.099 0.000 1.286 128 Y CB 0.101 38.613 38.460 0.086 0.000 1.072 128 Y HN 0.193 nan 8.280 nan 0.000 0.517 129 N N -1.101 117.784 118.700 0.309 0.000 2.885 129 N HA -0.204 4.534 4.740 -0.002 0.000 0.215 129 N C -0.427 175.274 175.510 0.318 0.000 0.893 129 N CA 2.093 55.304 53.050 0.269 0.000 1.147 129 N CB -0.980 37.607 38.487 0.168 0.000 0.967 129 N HN 0.231 nan 8.380 nan 0.000 0.601 130 T N -1.748 112.952 114.554 0.243 0.000 3.047 130 T HA 0.302 4.651 4.350 -0.002 0.000 0.340 130 T C 0.252 174.692 174.700 -0.434 0.000 1.421 130 T CA -0.416 61.634 62.100 -0.084 0.000 1.090 130 T CB 1.148 69.996 68.868 -0.034 0.000 1.292 130 T HN 0.125 nan 8.240 nan 0.000 0.480 131 F N 2.426 121.715 119.950 -1.102 0.000 2.091 131 F HA -0.147 4.379 4.527 -0.002 0.000 0.299 131 F C 2.334 177.886 175.800 -0.413 0.000 1.103 131 F CA 1.614 58.991 58.000 -1.038 0.000 1.228 131 F CB 0.029 38.436 39.000 -0.988 0.000 0.984 131 F HN 0.493 nan 8.300 nan 0.000 0.477 132 K N -0.099 120.119 120.400 -0.305 0.000 2.032 132 K HA -0.212 4.107 4.320 -0.002 0.000 0.209 132 K C 2.000 178.444 176.600 -0.259 0.000 1.048 132 K CA 1.733 57.859 56.287 -0.268 0.000 0.927 132 K CB -0.319 32.106 32.500 -0.124 0.000 0.712 132 K HN 0.278 nan 8.250 nan 0.000 0.441 133 E N 0.408 120.500 120.200 -0.180 0.000 2.110 133 E HA -0.145 4.204 4.350 -0.002 0.000 0.193 133 E C 2.016 178.489 176.600 -0.211 0.000 0.988 133 E CA 1.077 57.392 56.400 -0.142 0.000 0.804 133 E CB -0.167 29.508 29.700 -0.042 0.000 0.745 133 E HN 0.314 nan 8.360 nan 0.000 0.458 134 A N 1.143 123.863 122.820 -0.167 0.000 1.933 134 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 134 A C 2.334 179.776 177.584 -0.237 0.000 1.175 134 A CA 0.914 52.889 52.037 -0.104 0.000 0.628 134 A CB -0.698 18.409 19.000 0.177 0.000 0.814 134 A HN 0.200 nan 8.150 nan 0.000 0.444 135 L N -0.798 120.203 121.223 -0.370 0.000 2.261 135 L HA -0.199 4.140 4.340 -0.002 0.000 0.216 135 L C 2.236 178.996 176.870 -0.184 0.000 1.114 135 L CA 1.397 56.054 54.840 -0.305 0.000 0.777 135 L CB -0.294 41.519 42.059 -0.411 0.000 0.910 135 L HN 0.386 nan 8.230 nan 0.000 0.440 136 K N -0.820 119.451 120.400 -0.215 0.000 2.366 136 K HA -0.004 4.314 4.320 -0.002 0.000 0.198 136 K C 0.339 176.826 176.600 -0.189 0.000 1.044 136 K CA 0.286 56.467 56.287 -0.177 0.000 0.973 136 K CB 0.187 32.579 32.500 -0.180 0.000 0.767 136 K HN 0.260 nan 8.250 nan 0.000 0.475 137 Q N 0.338 119.980 119.800 -0.262 0.000 2.222 137 Q HA 0.211 4.550 4.340 -0.002 0.000 0.252 137 Q C 0.635 176.592 176.000 -0.071 0.000 0.926 137 Q CA -0.134 55.527 55.803 -0.237 0.000 0.899 137 Q CB 1.292 29.709 28.738 -0.534 0.000 1.250 137 Q HN 0.047 nan 8.270 nan 0.000 0.441 138 R N 0.814 121.305 120.500 -0.015 0.000 2.152 138 R HA -0.137 4.201 4.340 -0.002 0.000 0.232 138 R C 0.367 176.704 176.300 0.061 0.000 1.117 138 R CA 1.625 57.743 56.100 0.030 0.000 0.981 138 R CB 0.176 30.502 30.300 0.042 0.000 0.870 138 R HN 0.615 nan 8.270 nan 0.000 0.451 139 D N -1.481 118.990 120.400 0.118 0.000 2.538 139 D HA 0.057 4.696 4.640 -0.002 0.000 0.231 139 D C 1.171 177.669 176.300 0.330 0.000 1.229 139 D CA -0.076 54.036 54.000 0.187 0.000 0.828 139 D CB 0.147 41.069 40.800 0.204 0.000 1.035 139 D HN 0.065 nan 8.370 nan 0.000 0.495 140 G N 0.293 109.249 108.800 0.260 0.000 2.408 140 G HA2 0.019 3.978 3.960 -0.002 0.000 0.217 140 G HA3 0.019 3.978 3.960 -0.002 0.000 0.217 140 G C 0.452 175.554 174.900 0.337 0.000 1.150 140 G CA 0.462 45.765 45.100 0.338 0.000 0.776 140 G HN 0.280 nan 8.290 nan 0.000 0.542 141 I N 0.423 121.143 120.570 0.250 0.000 2.493 141 I HA 0.658 4.827 4.170 -0.002 0.000 0.298 141 I C 0.049 176.227 176.117 0.102 0.000 0.998 141 I CA -1.068 60.387 61.300 0.259 0.000 1.137 141 I CB 2.184 40.253 38.000 0.115 0.000 1.310 141 I HN 0.091 nan 8.210 nan 0.000 0.445 142 A N 5.505 128.391 122.820 0.110 0.000 2.355 142 A HA 0.884 5.203 4.320 -0.002 0.000 0.317 142 A C -1.312 176.102 177.584 -0.284 0.000 1.094 142 A CA -0.567 51.316 52.037 -0.258 0.000 0.764 142 A CB 1.397 20.075 19.000 -0.535 0.000 1.230 142 A HN 0.410 nan 8.150 nan 0.000 0.448 143 V N 3.811 123.389 119.914 -0.560 0.000 2.483 143 V HA 0.347 4.466 4.120 -0.002 0.000 0.297 143 V C -0.385 175.436 176.094 -0.454 0.000 1.027 143 V CA -0.244 61.736 62.300 -0.533 0.000 0.855 143 V CB 1.594 32.769 31.823 -1.080 0.000 0.995 143 V HN 0.793 nan 8.190 nan 0.000 0.424 144 I N 4.089 124.488 120.570 -0.284 0.000 2.325 144 I HA 0.505 4.674 4.170 -0.002 0.000 0.291 144 I C 0.903 176.927 176.117 -0.154 0.000 1.019 144 I CA 0.099 61.184 61.300 -0.357 0.000 1.302 144 I CB 1.349 39.077 38.000 -0.453 0.000 1.401 144 I HN 0.729 nan 8.210 nan 0.000 0.485 145 G N 7.573 116.307 108.800 -0.110 0.000 2.417 145 G HA2 0.718 4.677 3.960 -0.002 0.000 0.320 145 G HA3 0.718 4.677 3.960 -0.002 0.000 0.320 145 G C -0.765 174.004 174.900 -0.219 0.000 1.204 145 G CA -0.387 44.723 45.100 0.018 0.000 0.923 145 G HN 0.494 nan 8.290 nan 0.000 0.466 146 I N 1.663 122.107 120.570 -0.210 0.000 2.498 146 I HA 0.370 4.539 4.170 -0.002 0.000 0.290 146 I C -0.764 175.169 176.117 -0.306 0.000 1.032 146 I CA -0.709 60.433 61.300 -0.265 0.000 1.073 146 I CB 2.130 40.053 38.000 -0.128 0.000 1.251 146 I HN 0.264 nan 8.210 nan 0.000 0.426 147 F N 5.774 125.650 119.950 -0.124 0.000 2.375 147 F HA 0.410 4.936 4.527 -0.002 0.000 0.333 147 F C -0.119 175.546 175.800 -0.226 0.000 1.104 147 F CA -0.532 57.325 58.000 -0.237 0.000 1.149 147 F CB 0.766 39.350 39.000 -0.693 0.000 1.190 147 F HN 0.139 nan 8.300 nan 0.000 0.533 148 L N 3.174 124.434 121.223 0.063 0.000 2.294 148 L HA 0.353 4.691 4.340 -0.002 0.000 0.283 148 L C -0.165 176.755 176.870 0.084 0.000 1.015 148 L CA -0.419 54.421 54.840 -0.001 0.000 0.831 148 L CB 1.264 43.290 42.059 -0.055 0.000 1.217 148 L HN 0.482 nan 8.230 nan 0.000 0.420 149 K N 4.125 124.565 120.400 0.066 0.000 2.156 149 K HA 0.547 4.866 4.320 -0.002 0.000 0.271 149 K C -0.484 176.162 176.600 0.077 0.000 0.995 149 K CA -0.597 55.778 56.287 0.147 0.000 0.890 149 K CB 1.004 33.593 32.500 0.149 0.000 1.073 149 K HN 0.482 nan 8.250 nan 0.000 0.454 150 I N 3.714 124.326 120.570 0.071 0.000 2.496 150 I HA 0.203 4.372 4.170 -0.002 0.000 0.285 150 I C 0.895 177.012 176.117 -0.000 0.000 1.080 150 I CA 0.646 61.965 61.300 0.032 0.000 1.404 150 I CB 1.057 39.072 38.000 0.025 0.000 1.403 150 I HN 1.012 nan 8.210 nan 0.000 0.539 151 G N 4.865 113.651 108.800 -0.024 0.000 2.725 151 G HA2 0.113 4.072 3.960 -0.002 0.000 0.098 151 G HA3 0.113 4.072 3.960 -0.002 0.000 0.098 151 G C -0.686 174.139 174.900 -0.126 0.000 1.188 151 G CA -0.649 44.376 45.100 -0.125 0.000 1.237 151 G HN 0.481 nan 8.290 nan 0.000 0.596 152 H N 2.573 121.665 119.070 0.036 0.000 2.928 152 H HA 0.193 4.748 4.556 -0.002 0.000 0.338 152 H C 0.742 176.100 175.328 0.050 0.000 1.047 152 H CA 0.927 56.999 56.048 0.039 0.000 1.435 152 H CB 0.620 30.403 29.762 0.035 0.000 1.428 152 H HN 0.686 nan 8.280 nan 0.000 0.590 153 E N 2.441 122.746 120.200 0.174 0.000 2.398 153 E HA -0.024 4.325 4.350 -0.002 0.000 0.263 153 E C -0.128 176.566 176.600 0.157 0.000 1.046 153 E CA -0.481 56.006 56.400 0.145 0.000 0.908 153 E CB 0.674 30.447 29.700 0.122 0.000 0.963 153 E HN 0.420 nan 8.360 nan 0.000 0.431 154 N N 2.236 121.045 118.700 0.182 0.000 2.437 154 N HA 0.101 4.840 4.740 -0.002 0.000 0.259 154 N C 0.717 176.357 175.510 0.217 0.000 0.983 154 N CA 0.107 53.273 53.050 0.193 0.000 0.937 154 N CB 1.556 40.166 38.487 0.205 0.000 1.122 154 N HN 0.742 nan 8.380 nan 0.000 0.499 155 G N 3.113 112.010 108.800 0.161 0.000 2.480 155 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.216 155 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.216 155 G C 1.066 176.082 174.900 0.193 0.000 1.200 155 G CA 0.795 45.983 45.100 0.147 0.000 0.782 155 G HN 0.569 nan 8.290 nan 0.000 0.554 156 E N -0.285 120.044 120.200 0.215 0.000 2.150 156 E HA -0.007 4.342 4.350 -0.002 0.000 0.193 156 E C 1.891 178.764 176.600 0.455 0.000 0.985 156 E CA 0.247 56.821 56.400 0.290 0.000 0.814 156 E CB -0.412 29.415 29.700 0.211 0.000 0.752 156 E HN 0.533 nan 8.360 nan 0.000 0.466 157 F N 0.612 120.707 119.950 0.241 0.000 2.293 157 F HA -0.211 4.314 4.527 -0.002 0.000 0.300 157 F C 2.246 178.208 175.800 0.271 0.000 1.086 157 F CA 0.677 58.837 58.000 0.268 0.000 1.375 157 F CB 0.302 39.405 39.000 0.172 0.000 1.045 157 F HN 0.015 nan 8.300 nan 0.000 0.516 158 Q N 0.934 120.849 119.800 0.192 0.000 2.124 158 Q HA -0.188 4.151 4.340 -0.002 0.000 0.202 158 Q C 1.993 178.006 176.000 0.022 0.000 0.977 158 Q CA 1.879 57.711 55.803 0.048 0.000 0.850 158 Q CB -0.386 28.404 28.738 0.086 0.000 0.901 158 Q HN 0.421 nan 8.270 nan 0.000 0.429 159 I N 0.164 120.818 120.570 0.140 0.000 2.194 159 I HA -0.251 3.918 4.170 -0.002 0.000 0.246 159 I C 2.151 178.320 176.117 0.086 0.000 1.093 159 I CA 1.357 62.748 61.300 0.153 0.000 1.355 159 I CB -1.554 36.639 38.000 0.322 0.000 1.046 159 I HN 0.247 nan 8.210 nan 0.000 0.413 160 F N 1.783 121.637 119.950 -0.160 0.000 2.128 160 F HA -0.089 4.437 4.527 -0.002 0.000 0.295 160 F C 2.356 177.912 175.800 -0.406 0.000 1.100 160 F CA 1.320 59.096 58.000 -0.374 0.000 1.260 160 F CB -0.395 38.338 39.000 -0.446 0.000 1.009 160 F HN -0.124 nan 8.300 nan 0.000 0.476 161 L N 0.280 121.155 121.223 -0.580 0.000 2.012 161 L HA -0.249 4.090 4.340 -0.002 0.000 0.210 161 L C 2.210 178.816 176.870 -0.440 0.000 1.073 161 L CA 1.561 56.039 54.840 -0.603 0.000 0.748 161 L CB -0.992 40.822 42.059 -0.408 0.000 0.891 161 L HN 0.102 nan 8.230 nan 0.000 0.431 162 D N 0.476 120.711 120.400 -0.274 0.000 2.133 162 D HA -0.207 4.432 4.640 -0.002 0.000 0.195 162 D C 2.224 178.395 176.300 -0.215 0.000 0.997 162 D CA 1.619 55.509 54.000 -0.183 0.000 0.840 162 D CB -0.185 40.560 40.800 -0.092 0.000 0.947 162 D HN 0.342 nan 8.370 nan 0.000 0.452 163 A N 0.658 123.323 122.820 -0.260 0.000 2.076 163 A HA -0.138 4.180 4.320 -0.002 0.000 0.220 163 A C 2.303 179.680 177.584 -0.344 0.000 1.160 163 A CA 0.711 52.595 52.037 -0.256 0.000 0.653 163 A CB -0.783 18.040 19.000 -0.295 0.000 0.801 163 A HN 0.258 nan 8.150 nan 0.000 0.455 164 L N -0.476 120.479 121.223 -0.447 0.000 2.261 164 L HA -0.225 4.114 4.340 -0.002 0.000 0.216 164 L C 1.802 178.536 176.870 -0.226 0.000 1.114 164 L CA 1.177 55.790 54.840 -0.378 0.000 0.777 164 L CB -0.710 41.107 42.059 -0.404 0.000 0.910 164 L HN 0.326 nan 8.230 nan 0.000 0.440 165 D N 0.602 120.892 120.400 -0.183 0.000 2.133 165 D HA -0.196 4.443 4.640 -0.002 0.000 0.195 165 D C 2.001 178.239 176.300 -0.102 0.000 0.997 165 D CA 1.297 55.225 54.000 -0.121 0.000 0.840 165 D CB -0.124 40.618 40.800 -0.097 0.000 0.947 165 D HN 0.331 nan 8.370 nan 0.000 0.452 166 K N 0.233 120.566 120.400 -0.111 0.000 2.515 166 K HA 0.018 4.337 4.320 -0.002 0.000 0.196 166 K C 1.239 177.786 176.600 -0.088 0.000 1.038 166 K CA 0.481 56.715 56.287 -0.088 0.000 0.967 166 K CB 0.131 32.583 32.500 -0.080 0.000 0.780 166 K HN 0.380 nan 8.250 nan 0.000 0.483 167 I N -3.390 117.116 120.570 -0.108 0.000 3.007 167 I HA 0.204 4.373 4.170 -0.002 0.000 0.333 167 I C 0.496 176.572 176.117 -0.069 0.000 1.489 167 I CA -0.652 60.596 61.300 -0.087 0.000 0.906 167 I CB 0.655 38.592 38.000 -0.105 0.000 1.702 167 I HN -0.232 nan 8.210 nan 0.000 0.548 168 K N 1.369 121.732 120.400 -0.061 0.000 2.103 168 K HA -0.069 4.249 4.320 -0.002 0.000 0.207 168 K C 1.132 177.722 176.600 -0.016 0.000 1.048 168 K CA 1.989 58.251 56.287 -0.042 0.000 0.930 168 K CB -0.164 32.314 32.500 -0.038 0.000 0.716 168 K HN 0.749 nan 8.250 nan 0.000 0.444 169 T N -1.147 113.397 114.554 -0.017 0.000 2.936 169 T HA 0.225 4.574 4.350 -0.002 0.000 0.282 169 T C -0.242 174.455 174.700 -0.006 0.000 1.003 169 T CA -1.091 61.005 62.100 -0.006 0.000 1.005 169 T CB 1.837 70.700 68.868 -0.008 0.000 1.097 169 T HN -0.026 nan 8.240 nan 0.000 0.532 170 K N -0.237 120.162 120.400 -0.002 0.000 2.350 170 K HA 0.404 4.722 4.320 -0.002 0.000 0.279 170 K C 1.265 177.856 176.600 -0.016 0.000 1.027 170 K CA 0.670 56.952 56.287 -0.007 0.000 0.969 170 K CB -0.301 32.192 32.500 -0.011 0.000 0.954 170 K HN 1.129 nan 8.250 nan 0.000 0.474 171 G N 2.575 111.363 108.800 -0.020 0.000 2.176 171 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.253 171 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.253 171 G C -0.274 174.612 174.900 -0.024 0.000 0.979 171 G CA -0.023 45.064 45.100 -0.022 0.000 0.641 171 G HN 0.544 nan 8.290 nan 0.000 0.530 172 K N 1.301 121.685 120.400 -0.026 0.000 2.118 172 K HA 0.591 4.910 4.320 -0.002 0.000 0.264 172 K C 0.507 177.082 176.600 -0.041 0.000 1.000 172 K CA 0.100 56.367 56.287 -0.033 0.000 0.929 172 K CB 1.286 33.764 32.500 -0.037 0.000 1.021 172 K HN 0.821 nan 8.250 nan 0.000 0.463 173 E N -0.462 119.712 120.200 -0.043 0.000 2.375 173 E HA 0.722 5.071 4.350 -0.002 0.000 0.280 173 E C -1.613 174.959 176.600 -0.047 0.000 0.972 173 E CA -1.249 55.120 56.400 -0.051 0.000 0.782 173 E CB 1.836 31.511 29.700 -0.042 0.000 1.229 173 E HN 0.480 nan 8.360 nan 0.000 0.439 174 A N 2.019 124.808 122.820 -0.051 0.000 2.612 174 A HA 0.694 5.013 4.320 -0.002 0.000 0.293 174 A C -2.950 174.628 177.584 -0.009 0.000 1.075 174 A CA -1.537 50.481 52.037 -0.033 0.000 0.680 174 A CB 1.469 20.447 19.000 -0.038 0.000 1.279 174 A HN 0.450 nan 8.150 nan 0.000 0.411 175 P HA 0.382 nan 4.420 nan 0.000 0.266 175 P C -1.159 176.202 177.300 0.101 0.000 1.195 175 P CA 0.668 63.782 63.100 0.024 0.000 0.768 175 P CB 0.077 31.777 31.700 -0.000 0.000 0.838 176 F N 2.195 122.077 119.950 -0.114 0.000 2.787 176 F HA 0.443 4.969 4.527 -0.002 0.000 0.340 176 F C -0.654 175.081 175.800 -0.108 0.000 1.232 176 F CA -0.087 57.838 58.000 -0.124 0.000 1.051 176 F CB 1.313 40.207 39.000 -0.177 0.000 1.330 176 F HN 0.198 nan 8.300 nan 0.000 0.522 177 T N 3.458 117.760 114.554 -0.419 0.000 2.887 177 T HA 0.430 4.779 4.350 -0.002 0.000 0.292 177 T C -0.637 173.900 174.700 -0.272 0.000 1.087 177 T CA -0.492 61.444 62.100 -0.273 0.000 1.009 177 T CB 1.523 70.312 68.868 -0.131 0.000 1.203 177 T HN 0.636 nan 8.240 nan 0.000 0.518 178 K N 0.618 120.954 120.400 -0.107 0.000 3.150 178 K HA -0.173 4.146 4.320 -0.002 0.000 0.267 178 K C -1.135 175.481 176.600 0.028 0.000 1.028 178 K CA 0.507 56.773 56.287 -0.035 0.000 0.753 178 K CB -1.768 30.704 32.500 -0.046 0.000 1.288 178 K HN 0.519 nan 8.250 nan 0.000 0.473 179 F N 1.354 121.249 119.950 -0.092 0.000 2.460 179 F HA 0.253 4.779 4.527 -0.002 0.000 0.341 179 F C -0.322 175.616 175.800 0.230 0.000 1.130 179 F CA -1.093 56.933 58.000 0.044 0.000 0.962 179 F CB 1.085 40.127 39.000 0.070 0.000 1.171 179 F HN -0.036 nan 8.300 nan 0.000 0.436 180 D N 8.542 128.718 120.400 -0.374 0.000 2.412 180 D HA 0.322 4.961 4.640 -0.002 0.000 0.224 180 D C -2.054 173.933 176.300 -0.522 0.000 1.093 180 D CA -2.552 51.306 54.000 -0.236 0.000 0.850 180 D CB 2.020 42.743 40.800 -0.129 0.000 1.046 180 D HN 0.255 nan 8.370 nan 0.000 0.507 181 P HA -0.125 nan 4.420 nan 0.000 0.223 181 P C 1.229 178.216 177.300 -0.523 0.000 1.144 181 P CA 0.845 63.776 63.100 -0.281 0.000 0.783 181 P CB 0.154 31.845 31.700 -0.015 0.000 0.771 182 S N -0.913 114.457 115.700 -0.550 0.000 2.474 182 S HA -0.100 4.369 4.470 -0.002 0.000 0.235 182 S C 1.877 176.032 174.600 -0.742 0.000 0.997 182 S CA 1.087 58.572 58.200 -1.191 0.000 0.949 182 S CB -1.436 61.322 63.200 -0.736 0.000 0.766 182 S HN 0.258 nan 8.310 nan 0.000 0.517 183 S N 1.587 117.020 115.700 -0.446 0.000 2.507 183 S HA 0.166 4.634 4.470 -0.002 0.000 0.235 183 S C 1.459 175.970 174.600 -0.149 0.000 0.988 183 S CA 0.409 58.462 58.200 -0.245 0.000 0.944 183 S CB -0.705 62.370 63.200 -0.207 0.000 0.762 183 S HN 0.588 nan 8.310 nan 0.000 0.526 184 L N 0.202 121.306 121.223 -0.197 0.000 2.607 184 L HA 0.376 4.715 4.340 -0.002 0.000 0.228 184 L C -0.186 176.768 176.870 0.140 0.000 1.123 184 L CA -0.361 54.467 54.840 -0.020 0.000 0.890 184 L CB -0.182 41.869 42.059 -0.014 0.000 1.103 184 L HN 0.203 nan 8.230 nan 0.000 0.468 185 F N 2.112 122.051 119.950 -0.018 0.000 2.429 185 F HA 0.294 4.820 4.527 -0.002 0.000 0.348 185 F C -1.297 174.494 175.800 -0.014 0.000 1.109 185 F CA -3.566 54.434 58.000 0.001 0.000 1.232 185 F CB -0.508 38.519 39.000 0.045 0.000 1.157 185 F HN -0.108 nan 8.300 nan 0.000 0.564 186 P HA 0.205 nan 4.420 nan 0.000 0.275 186 P C 0.038 177.361 177.300 0.038 0.000 1.266 186 P CA -0.241 62.896 63.100 0.063 0.000 0.793 186 P CB 0.768 32.477 31.700 0.015 0.000 1.074 187 A N 0.359 123.178 122.820 -0.002 0.000 1.969 187 A HA -0.046 4.273 4.320 -0.002 0.000 0.218 187 A C 1.516 179.059 177.584 -0.069 0.000 1.169 187 A CA 1.257 53.276 52.037 -0.031 0.000 0.635 187 A CB -0.919 18.059 19.000 -0.036 0.000 0.810 187 A HN 0.594 nan 8.150 nan 0.000 0.445 188 S N -0.898 114.754 115.700 -0.080 0.000 2.565 188 S HA 0.387 4.856 4.470 -0.002 0.000 0.274 188 S C 0.830 175.354 174.600 -0.127 0.000 1.309 188 S CA -0.639 57.486 58.200 -0.124 0.000 1.043 188 S CB 0.403 63.510 63.200 -0.156 0.000 0.939 188 S HN 0.388 nan 8.310 nan 0.000 0.504 189 R N 1.905 122.309 120.500 -0.160 0.000 2.437 189 R HA 0.194 4.533 4.340 -0.002 0.000 0.257 189 R C -0.734 175.606 176.300 0.068 0.000 0.927 189 R CA -0.261 55.753 56.100 -0.144 0.000 1.078 189 R CB -0.227 29.793 30.300 -0.466 0.000 1.161 189 R HN 0.583 nan 8.270 nan 0.000 0.529 190 D N 1.833 122.175 120.400 -0.098 0.000 2.472 190 D HA 0.045 4.684 4.640 -0.002 0.000 0.237 190 D C 0.101 176.337 176.300 -0.106 0.000 1.141 190 D CA 0.908 54.794 54.000 -0.191 0.000 0.875 190 D CB 0.337 40.695 40.800 -0.737 0.000 1.192 190 D HN 0.079 nan 8.370 nan 0.000 0.450 191 Y N -1.481 118.758 120.300 -0.101 0.000 2.670 191 Y HA 0.649 5.198 4.550 -0.002 0.000 0.334 191 Y C -1.645 174.240 175.900 -0.025 0.000 1.185 191 Y CA -1.488 56.531 58.100 -0.136 0.000 1.053 191 Y CB 1.029 39.504 38.460 0.024 0.000 1.298 191 Y HN 0.225 nan 8.280 nan 0.000 0.459 192 W N 0.903 122.427 121.300 0.373 0.000 2.736 192 W HA 0.638 5.297 4.660 -0.002 0.000 0.335 192 W C -0.771 175.939 176.519 0.319 0.000 1.059 192 W CA -0.806 56.693 57.345 0.258 0.000 1.226 192 W CB 2.311 31.916 29.460 0.241 0.000 1.416 192 W HN 0.743 nan 8.180 nan 0.000 0.505 193 T N 2.775 117.626 114.554 0.495 0.000 2.909 193 T HA 0.734 5.083 4.350 -0.002 0.000 0.299 193 T C -1.552 173.386 174.700 0.396 0.000 1.073 193 T CA -0.163 62.173 62.100 0.394 0.000 0.999 193 T CB 1.589 70.654 68.868 0.328 0.000 1.098 193 T HN 0.360 nan 8.240 nan 0.000 0.477 194 Y N 0.509 120.937 120.300 0.215 0.000 2.741 194 Y HA 0.612 5.161 4.550 -0.002 0.000 0.339 194 Y C -1.692 174.344 175.900 0.227 0.000 1.226 194 Y CA -1.246 56.956 58.100 0.170 0.000 1.072 194 Y CB 0.957 39.491 38.460 0.123 0.000 1.331 194 Y HN 0.523 nan 8.280 nan 0.000 0.453 195 Q N 1.407 121.315 119.800 0.180 0.000 2.290 195 Q HA 0.653 4.992 4.340 -0.002 0.000 0.259 195 Q C -0.503 175.628 176.000 0.220 0.000 0.941 195 Q CA -0.264 55.589 55.803 0.083 0.000 0.912 195 Q CB 2.246 31.049 28.738 0.109 0.000 1.244 195 Q HN 1.052 nan 8.270 nan 0.000 0.441 196 G N 0.968 109.889 108.800 0.202 0.000 3.100 196 G HA2 0.586 4.545 3.960 -0.002 0.000 0.174 196 G HA3 0.586 4.545 3.960 -0.002 0.000 0.174 196 G C -0.885 174.197 174.900 0.304 0.000 1.136 196 G CA -0.093 45.234 45.100 0.379 0.000 0.881 196 G HN 0.603 nan 8.290 nan 0.000 0.616 197 S N -1.405 114.539 115.700 0.407 0.000 2.720 197 S HA 0.743 5.212 4.470 -0.002 0.000 0.287 197 S C -1.247 173.545 174.600 0.320 0.000 1.168 197 S CA -0.701 57.665 58.200 0.277 0.000 0.832 197 S CB 1.429 64.774 63.200 0.242 0.000 1.166 197 S HN 0.362 nan 8.310 nan 0.000 0.493 198 F N 1.878 121.949 119.950 0.202 0.000 2.484 198 F HA 0.286 4.813 4.527 -0.001 0.000 0.360 198 F C 2.147 178.076 175.800 0.215 0.000 1.101 198 F CA 0.485 58.609 58.000 0.206 0.000 1.251 198 F CB 1.203 40.247 39.000 0.073 0.000 1.132 198 F HN 0.862 nan 8.300 nan 0.000 0.570 199 T N -1.903 112.946 114.554 0.492 0.000 3.194 199 T HA 0.095 4.444 4.350 -0.002 0.000 0.251 199 T C 0.336 175.194 174.700 0.263 0.000 1.132 199 T CA 0.395 62.718 62.100 0.372 0.000 1.028 199 T CB -0.929 68.163 68.868 0.374 0.000 0.976 199 T HN 0.604 nan 8.240 nan 0.000 0.535 200 T N -1.427 113.134 114.554 0.012 0.000 2.909 200 T HA 0.619 4.968 4.350 -0.002 0.000 0.299 200 T C -3.433 170.645 174.700 -1.037 0.000 1.073 200 T CA -2.361 59.322 62.100 -0.696 0.000 0.999 200 T CB 1.907 70.511 68.868 -0.440 0.000 1.098 200 T HN -0.225 nan 8.240 nan 0.000 0.477 201 P HA 0.182 nan 4.420 nan 0.000 0.267 201 P C -1.967 174.643 177.300 -1.150 0.000 1.201 201 P CA -0.985 61.046 63.100 -1.782 0.000 0.775 201 P CB -0.099 29.693 31.700 -3.180 0.000 0.854 202 P HA 0.010 nan 4.420 nan 0.000 0.239 202 P C -0.434 176.736 177.300 -0.217 0.000 1.184 202 P CA 0.421 63.317 63.100 -0.341 0.000 0.760 202 P CB -0.455 31.217 31.700 -0.047 0.000 0.884 203 C N -1.532 117.620 119.300 -0.248 0.000 4.432 203 C HA -0.145 4.314 4.460 -0.002 0.000 0.294 203 C C 0.437 175.492 174.990 0.108 0.000 1.398 203 C CA -0.235 58.774 59.018 -0.014 0.000 1.988 203 C CB -3.215 24.522 27.740 -0.004 0.000 1.251 203 C HN 0.371 nan 8.230 nan 0.000 0.791 204 E N 1.036 121.309 120.200 0.123 0.000 2.502 204 E HA 0.157 4.506 4.350 -0.002 0.000 0.261 204 E C 0.536 177.248 176.600 0.187 0.000 0.974 204 E CA 0.744 57.228 56.400 0.140 0.000 0.936 204 E CB 0.373 30.143 29.700 0.118 0.000 0.926 204 E HN 0.571 nan 8.360 nan 0.000 0.459 205 E N 2.218 122.488 120.200 0.117 0.000 2.127 205 E HA 0.115 4.464 4.350 -0.002 0.000 0.262 205 E C -0.327 176.315 176.600 0.069 0.000 1.144 205 E CA -0.162 56.303 56.400 0.109 0.000 1.144 205 E CB -0.259 29.499 29.700 0.097 0.000 1.297 205 E HN 0.614 nan 8.360 nan 0.000 0.469 206 C N -0.278 119.055 119.300 0.056 0.000 3.240 206 C HA 0.477 4.936 4.460 -0.002 0.000 0.271 206 C C 0.484 175.447 174.990 -0.045 0.000 1.534 206 C CA -0.689 58.340 59.018 0.018 0.000 1.796 206 C CB -1.103 26.655 27.740 0.031 0.000 2.892 206 C HN 0.395 nan 8.230 nan 0.000 0.566 207 I N 1.660 122.153 120.570 -0.128 0.000 2.377 207 I HA 0.390 4.559 4.170 -0.002 0.000 0.293 207 I C -0.484 175.444 176.117 -0.315 0.000 0.987 207 I CA -0.534 60.560 61.300 -0.345 0.000 1.185 207 I CB 2.010 39.571 38.000 -0.731 0.000 1.341 207 I HN -0.127 nan 8.210 nan 0.000 0.455 208 V N 5.770 125.481 119.914 -0.337 0.000 2.320 208 V HA 0.143 4.262 4.120 -0.002 0.000 0.265 208 V C -0.552 175.281 176.094 -0.434 0.000 1.048 208 V CA -0.441 61.687 62.300 -0.286 0.000 0.865 208 V CB -0.109 31.598 31.823 -0.193 0.000 1.043 208 V HN 0.547 nan 8.190 nan 0.000 0.474 209 W N 5.342 126.384 121.300 -0.430 0.000 2.272 209 W HA 0.575 5.234 4.660 -0.002 0.000 0.318 209 W C -0.063 176.288 176.519 -0.281 0.000 1.255 209 W CA -0.384 56.700 57.345 -0.436 0.000 1.200 209 W CB 0.717 29.770 29.460 -0.679 0.000 1.170 209 W HN 0.335 nan 8.180 nan 0.000 0.549 210 L N 5.856 127.037 121.223 -0.070 0.000 2.388 210 L HA 0.326 4.665 4.340 -0.002 0.000 0.267 210 L C -0.905 175.926 176.870 -0.065 0.000 0.995 210 L CA -0.828 53.933 54.840 -0.132 0.000 0.864 210 L CB 0.421 42.124 42.059 -0.594 0.000 1.216 210 L HN 0.118 nan 8.230 nan 0.000 0.430 211 L N 4.537 125.846 121.223 0.143 0.000 2.272 211 L HA 0.489 4.828 4.340 -0.002 0.000 0.289 211 L C 0.213 177.153 176.870 0.116 0.000 1.032 211 L CA -0.360 54.540 54.840 0.100 0.000 0.810 211 L CB 1.545 43.754 42.059 0.249 0.000 1.205 211 L HN 0.493 nan 8.230 nan 0.000 0.422 212 L N 3.098 124.291 121.223 -0.049 0.000 2.417 212 L HA 0.197 4.536 4.340 -0.002 0.000 0.268 212 L C 1.615 178.426 176.870 -0.098 0.000 1.158 212 L CA -0.174 54.620 54.840 -0.077 0.000 0.819 212 L CB 0.997 42.994 42.059 -0.104 0.000 1.112 212 L HN 0.695 nan 8.230 nan 0.000 0.458 213 K N 1.767 121.922 120.400 -0.408 0.000 2.007 213 K HA -0.081 4.238 4.320 -0.002 0.000 0.206 213 K C 0.661 177.182 176.600 -0.132 0.000 1.047 213 K CA 0.896 56.860 56.287 -0.539 0.000 0.937 213 K CB 0.188 32.092 32.500 -0.992 0.000 0.718 213 K HN 0.605 nan 8.250 nan 0.000 0.438 214 E N 2.423 122.529 120.200 -0.158 0.000 2.257 214 E HA 0.093 4.442 4.350 -0.002 0.000 0.278 214 E C -2.311 174.275 176.600 -0.024 0.000 1.049 214 E CA -2.217 54.139 56.400 -0.074 0.000 0.876 214 E CB 0.918 30.564 29.700 -0.090 0.000 1.035 214 E HN 0.169 nan 8.360 nan 0.000 0.419 215 P HA 0.064 nan 4.420 nan 0.000 0.277 215 P C -0.735 176.552 177.300 -0.022 0.000 1.271 215 P CA -0.444 62.634 63.100 -0.037 0.000 0.795 215 P CB 0.807 32.405 31.700 -0.171 0.000 1.101 216 M N 1.274 120.854 119.600 -0.033 0.000 2.300 216 M HA 0.299 4.778 4.480 -0.002 0.000 0.348 216 M C -0.175 176.106 176.300 -0.032 0.000 1.151 216 M CA -0.346 54.934 55.300 -0.034 0.000 1.046 216 M CB 1.347 33.900 32.600 -0.078 0.000 1.647 216 M HN 0.384 nan 8.290 nan 0.000 0.451 217 T N 2.181 116.738 114.554 0.004 0.000 2.875 217 T HA 0.647 4.995 4.350 -0.002 0.000 0.284 217 T C -0.728 173.981 174.700 0.014 0.000 0.995 217 T CA -0.749 61.367 62.100 0.028 0.000 1.060 217 T CB 1.499 70.418 68.868 0.085 0.000 0.967 217 T HN 0.642 nan 8.240 nan 0.000 0.476 218 V N 2.612 122.534 119.914 0.014 0.000 2.971 218 V HA 0.709 4.828 4.120 -0.002 0.000 0.309 218 V C -0.038 176.092 176.094 0.061 0.000 1.130 218 V CA -0.450 61.873 62.300 0.038 0.000 0.964 218 V CB 2.466 34.266 31.823 -0.038 0.000 1.029 218 V HN 1.412 nan 8.190 nan 0.000 0.427 219 S N 3.880 119.634 115.700 0.090 0.000 2.603 219 S HA 0.261 4.730 4.470 -0.002 0.000 0.268 219 S C 1.131 175.766 174.600 0.059 0.000 1.317 219 S CA 0.341 58.579 58.200 0.065 0.000 1.012 219 S CB 1.406 64.650 63.200 0.073 0.000 0.926 219 S HN 0.948 nan 8.310 nan 0.000 0.539 220 S N 1.216 116.939 115.700 0.037 0.000 2.399 220 S HA -0.120 4.349 4.470 -0.002 0.000 0.231 220 S C 1.196 175.816 174.600 0.033 0.000 1.022 220 S CA 1.604 59.823 58.200 0.032 0.000 0.983 220 S CB -0.630 62.583 63.200 0.021 0.000 0.803 220 S HN 0.853 nan 8.310 nan 0.000 0.480 221 D N 1.191 121.612 120.400 0.035 0.000 2.117 221 D HA -0.055 4.584 4.640 -0.002 0.000 0.198 221 D C 2.266 178.586 176.300 0.033 0.000 0.982 221 D CA 0.930 54.947 54.000 0.028 0.000 0.828 221 D CB -0.112 40.705 40.800 0.028 0.000 0.967 221 D HN 0.406 nan 8.370 nan 0.000 0.464 222 Q N -0.724 119.116 119.800 0.068 0.000 2.084 222 Q HA -0.137 4.202 4.340 -0.002 0.000 0.202 222 Q C 1.976 178.030 176.000 0.091 0.000 0.978 222 Q CA 0.888 56.754 55.803 0.104 0.000 0.844 222 Q CB -0.033 28.837 28.738 0.221 0.000 0.898 222 Q HN 0.308 nan 8.270 nan 0.000 0.426 223 M N -0.109 119.538 119.600 0.079 0.000 2.159 223 M HA -0.110 4.369 4.480 -0.002 0.000 0.263 223 M C 2.276 178.547 176.300 -0.048 0.000 1.063 223 M CA 1.300 56.615 55.300 0.025 0.000 1.110 223 M CB -1.105 31.513 32.600 0.029 0.000 1.374 223 M HN 0.237 nan 8.290 nan 0.000 0.411 224 A N 0.251 123.058 122.820 -0.020 0.000 1.908 224 A HA -0.228 4.091 4.320 -0.002 0.000 0.218 224 A C 2.250 179.793 177.584 -0.069 0.000 1.181 224 A CA 2.183 54.201 52.037 -0.031 0.000 0.627 224 A CB -0.595 18.400 19.000 -0.009 0.000 0.818 224 A HN 0.350 nan 8.150 nan 0.000 0.445 225 K N 0.110 120.466 120.400 -0.074 0.000 2.063 225 K HA -0.040 4.279 4.320 -0.002 0.000 0.208 225 K C 1.782 178.268 176.600 -0.191 0.000 1.048 225 K CA 1.475 57.693 56.287 -0.115 0.000 0.928 225 K CB -0.703 31.728 32.500 -0.115 0.000 0.713 225 K HN 0.460 nan 8.250 nan 0.000 0.442 226 L N 0.378 121.456 121.223 -0.241 0.000 2.042 226 L HA -0.174 4.165 4.340 -0.002 0.000 0.210 226 L C 2.116 178.630 176.870 -0.594 0.000 1.076 226 L CA 1.567 56.117 54.840 -0.483 0.000 0.749 226 L CB -0.193 41.515 42.059 -0.585 0.000 0.893 226 L HN 0.253 nan 8.230 nan 0.000 0.432 227 R N -0.724 119.555 120.500 -0.369 0.000 2.323 227 R HA -0.044 4.295 4.340 -0.002 0.000 0.198 227 R C 2.052 178.346 176.300 -0.011 0.000 0.988 227 R CA 0.885 56.914 56.100 -0.118 0.000 1.041 227 R CB -0.180 30.128 30.300 0.012 0.000 0.926 227 R HN 0.416 nan 8.270 nan 0.000 0.476 228 S N 0.091 115.748 115.700 -0.071 0.000 2.562 228 S HA 0.062 4.531 4.470 -0.002 0.000 0.221 228 S C 0.949 175.542 174.600 -0.011 0.000 0.975 228 S CA -0.093 58.087 58.200 -0.033 0.000 0.918 228 S CB -0.110 63.053 63.200 -0.062 0.000 0.772 228 S HN 0.115 nan 8.310 nan 0.000 0.531 229 L N 1.188 122.414 121.223 0.005 0.000 2.472 229 L HA 0.424 4.763 4.340 -0.002 0.000 0.260 229 L C -0.015 176.912 176.870 0.095 0.000 1.209 229 L CA -0.490 54.378 54.840 0.047 0.000 0.817 229 L CB 0.459 42.577 42.059 0.098 0.000 1.106 229 L HN 0.213 nan 8.230 nan 0.000 0.479 230 L N 0.339 121.607 121.223 0.075 0.000 2.346 230 L HA 0.297 4.636 4.340 -0.002 0.000 0.274 230 L C 0.698 177.611 176.870 0.071 0.000 1.007 230 L CA -0.342 54.541 54.840 0.071 0.000 0.818 230 L CB 1.978 44.060 42.059 0.039 0.000 1.284 230 L HN 0.717 nan 8.230 nan 0.000 0.424 231 S N -0.992 114.750 115.700 0.070 0.000 2.575 231 S HA 0.108 4.577 4.470 -0.002 0.000 0.215 231 S C 0.478 175.091 174.600 0.022 0.000 0.966 231 S CA -0.268 57.961 58.200 0.048 0.000 0.911 231 S CB -0.103 63.130 63.200 0.054 0.000 0.780 231 S HN 0.630 nan 8.310 nan 0.000 0.514 232 S N 0.742 116.456 115.700 0.024 0.000 2.607 232 S HA 0.885 5.354 4.470 -0.002 0.000 0.303 232 S C 0.303 174.907 174.600 0.005 0.000 1.086 232 S CA -0.599 57.608 58.200 0.012 0.000 0.995 232 S CB 1.323 64.533 63.200 0.018 0.000 1.084 232 S HN 0.523 nan 8.310 nan 0.000 0.507 233 A N 1.008 123.827 122.820 -0.001 0.000 2.245 233 A HA 0.264 4.583 4.320 -0.002 0.000 0.279 233 A C 1.230 178.812 177.584 -0.003 0.000 1.290 233 A CA 0.261 52.295 52.037 -0.005 0.000 0.819 233 A CB -0.562 18.434 19.000 -0.007 0.000 1.173 233 A HN 1.014 nan 8.150 nan 0.000 0.508 234 E N -0.205 119.992 120.200 -0.006 0.000 2.033 234 E HA -0.122 4.227 4.350 -0.002 0.000 0.189 234 E C 0.640 177.238 176.600 -0.003 0.000 0.979 234 E CA 0.860 57.257 56.400 -0.005 0.000 0.802 234 E CB -0.139 29.556 29.700 -0.008 0.000 0.763 234 E HN 0.779 nan 8.360 nan 0.000 0.449 235 N N 1.403 120.101 118.700 -0.004 0.000 2.623 235 N HA 0.001 4.740 4.740 -0.002 0.000 0.263 235 N C -0.780 174.730 175.510 -0.001 0.000 1.218 235 N CA 0.334 53.383 53.050 -0.003 0.000 0.949 235 N CB 0.152 38.636 38.487 -0.004 0.000 1.270 235 N HN 0.136 nan 8.380 nan 0.000 0.507 236 E N 0.056 120.257 120.200 0.001 0.000 2.416 236 E HA 0.462 4.811 4.350 -0.002 0.000 0.273 236 E C -2.772 173.833 176.600 0.007 0.000 0.935 236 E CA -2.121 54.281 56.400 0.004 0.000 0.784 236 E CB 1.410 31.113 29.700 0.004 0.000 1.301 236 E HN 0.120 nan 8.360 nan 0.000 0.454 237 P HA 0.139 nan 4.420 nan 0.000 0.271 237 P C -2.539 174.772 177.300 0.018 0.000 1.220 237 P CA -1.019 62.089 63.100 0.013 0.000 0.768 237 P CB -0.214 31.494 31.700 0.013 0.000 0.848 238 P HA -0.025 nan 4.420 nan 0.000 0.255 238 P C -0.840 176.481 177.300 0.035 0.000 1.173 238 P CA 0.681 63.796 63.100 0.025 0.000 0.780 238 P CB 0.149 31.863 31.700 0.022 0.000 0.758 239 V N 7.143 127.082 119.914 0.041 0.000 2.380 239 V HA 0.284 4.403 4.120 -0.002 0.000 0.286 239 V C -1.949 174.187 176.094 0.070 0.000 1.015 239 V CA -2.110 60.222 62.300 0.054 0.000 0.834 239 V CB 1.711 33.564 31.823 0.051 0.000 1.009 239 V HN 0.474 nan 8.190 nan 0.000 0.428 240 P HA 0.026 nan 4.420 nan 0.000 0.265 240 P C -0.545 176.841 177.300 0.144 0.000 1.193 240 P CA -0.235 62.933 63.100 0.113 0.000 0.765 240 P CB 1.338 33.107 31.700 0.115 0.000 0.823 241 L N 6.058 127.398 121.223 0.195 0.000 2.358 241 L HA 0.227 4.566 4.340 -0.002 0.000 0.274 241 L C -0.095 176.993 176.870 0.365 0.000 1.136 241 L CA -0.355 54.622 54.840 0.228 0.000 0.970 241 L CB -0.406 41.816 42.059 0.271 0.000 1.314 241 L HN 0.215 nan 8.230 nan 0.000 0.427 242 V N 0.237 120.285 119.914 0.223 0.000 3.126 242 V HA 0.706 4.825 4.120 -0.002 0.000 0.314 242 V C 0.556 176.670 176.094 0.034 0.000 1.138 242 V CA -0.645 61.807 62.300 0.252 0.000 1.034 242 V CB 1.521 33.515 31.823 0.285 0.000 1.075 242 V HN 0.517 nan 8.190 nan 0.000 0.442 243 S N 2.022 117.777 115.700 0.093 0.000 3.682 243 S HA -0.155 4.314 4.470 -0.002 0.000 0.354 243 S C 0.413 174.853 174.600 -0.267 0.000 1.034 243 S CA 1.015 59.346 58.200 0.218 0.000 1.084 243 S CB -1.683 61.661 63.200 0.241 0.000 0.903 243 S HN 1.480 nan 8.310 nan 0.000 0.470 244 N N 1.610 119.991 118.700 -0.532 0.000 2.994 244 N HA 0.223 4.962 4.740 -0.002 0.000 0.306 244 N C -0.219 174.938 175.510 -0.588 0.000 1.348 244 N CA -0.616 51.712 53.050 -1.204 0.000 1.109 244 N CB -0.302 37.630 38.487 -0.925 0.000 1.415 244 N HN 0.746 nan 8.380 nan 0.000 0.529 245 W N -0.400 120.662 121.300 -0.397 0.000 2.761 245 W HA 0.565 5.224 4.660 -0.001 0.000 0.340 245 W C -0.670 175.927 176.519 0.129 0.000 1.072 245 W CA -1.120 56.183 57.345 -0.071 0.000 1.215 245 W CB 0.727 30.178 29.460 -0.014 0.000 1.420 245 W HN -0.116 nan 8.180 nan 0.000 0.519 246 R N 3.045 123.658 120.500 0.188 0.000 2.346 246 R HA 0.458 4.797 4.340 -0.002 0.000 0.311 246 R C -2.325 174.013 176.300 0.064 0.000 0.983 246 R CA -1.617 54.491 56.100 0.014 0.000 0.880 246 R CB 1.586 31.948 30.300 0.104 0.000 1.100 246 R HN 0.097 nan 8.270 nan 0.000 0.453 247 P HA 0.144 nan 4.420 nan 0.000 0.270 247 P C -2.563 174.735 177.300 -0.003 0.000 1.223 247 P CA -1.198 61.939 63.100 0.062 0.000 0.785 247 P CB 0.065 31.731 31.700 -0.057 0.000 0.923 248 P HA 0.030 nan 4.420 nan 0.000 0.267 248 P C -0.329 176.919 177.300 -0.087 0.000 1.200 248 P CA 0.430 63.479 63.100 -0.085 0.000 0.772 248 P CB 0.289 31.939 31.700 -0.083 0.000 0.855 249 Q N 2.644 122.383 119.800 -0.101 0.000 2.252 249 Q HA 0.432 4.771 4.340 -0.002 0.000 0.256 249 Q C -2.207 173.748 176.000 -0.075 0.000 1.020 249 Q CA -2.135 53.623 55.803 -0.075 0.000 0.913 249 Q CB -0.127 28.584 28.738 -0.044 0.000 1.286 249 Q HN 0.341 nan 8.270 nan 0.000 0.480 250 P HA 0.131 nan 4.420 nan 0.000 0.266 250 P C 0.464 177.732 177.300 -0.053 0.000 1.215 250 P CA 0.298 63.368 63.100 -0.050 0.000 0.763 250 P CB 0.466 32.143 31.700 -0.037 0.000 0.806 251 I N 1.237 121.764 120.570 -0.071 0.000 2.454 251 I HA -0.270 3.899 4.170 -0.002 0.000 0.254 251 I C 1.218 177.309 176.117 -0.044 0.000 1.156 251 I CA 0.821 62.068 61.300 -0.088 0.000 1.433 251 I CB -0.463 37.476 38.000 -0.100 0.000 1.082 251 I HN 0.451 nan 8.210 nan 0.000 0.432 252 N N 0.549 119.231 118.700 -0.030 0.000 1.347 252 N HA -0.295 4.444 4.740 -0.002 0.000 0.148 252 N C 0.283 175.784 175.510 -0.015 0.000 0.780 252 N CA 1.815 54.856 53.050 -0.015 0.000 1.015 252 N CB -1.016 37.472 38.487 0.001 0.000 1.262 252 N HN 0.280 nan 8.380 nan 0.000 0.496 253 N N 1.294 119.992 118.700 -0.004 0.000 2.365 253 N HA 0.129 4.867 4.740 -0.002 0.000 0.257 253 N C -0.463 175.051 175.510 0.007 0.000 1.287 253 N CA -0.103 52.945 53.050 -0.004 0.000 0.882 253 N CB 0.920 39.406 38.487 -0.001 0.000 1.250 253 N HN 0.266 nan 8.380 nan 0.000 0.507 254 R N 0.628 121.136 120.500 0.014 0.000 2.697 254 R HA 0.111 4.450 4.340 -0.002 0.000 0.265 254 R C 0.142 176.465 176.300 0.038 0.000 1.009 254 R CA 0.169 56.295 56.100 0.043 0.000 1.099 254 R CB 0.818 31.159 30.300 0.069 0.000 0.965 254 R HN -0.139 nan 8.270 nan 0.000 0.428 255 V N 3.611 123.565 119.914 0.066 0.000 2.583 255 V HA 0.165 4.284 4.120 -0.002 0.000 0.287 255 V C 0.082 176.235 176.094 0.099 0.000 1.051 255 V CA -0.180 62.158 62.300 0.062 0.000 1.010 255 V CB 1.496 33.357 31.823 0.065 0.000 0.988 255 V HN 0.401 nan 8.190 nan 0.000 0.478 256 V N 6.209 126.166 119.914 0.073 0.000 2.443 256 V HA 0.536 4.655 4.120 -0.002 0.000 0.293 256 V C -0.069 176.084 176.094 0.100 0.000 1.021 256 V CA -0.758 61.606 62.300 0.105 0.000 0.848 256 V CB 1.556 33.378 31.823 -0.001 0.000 0.998 256 V HN 0.879 nan 8.190 nan 0.000 0.424 257 R N 2.587 123.177 120.500 0.151 0.000 2.778 257 R HA 0.908 5.247 4.340 -0.002 0.000 0.277 257 R C -0.471 175.925 176.300 0.160 0.000 0.977 257 R CA -0.589 55.576 56.100 0.108 0.000 0.950 257 R CB 2.271 32.606 30.300 0.058 0.000 1.165 257 R HN 0.779 nan 8.270 nan 0.000 0.474 258 A N 0.369 123.226 122.820 0.062 0.000 2.337 258 A HA 0.344 4.662 4.320 -0.002 0.000 0.329 258 A C 0.551 178.037 177.584 -0.163 0.000 1.146 258 A CA -0.706 51.288 52.037 -0.070 0.000 0.800 258 A CB 1.339 20.136 19.000 -0.339 0.000 1.220 258 A HN 0.844 nan 8.150 nan 0.000 0.472 259 S N 0.624 116.162 115.700 -0.270 0.000 2.558 259 S HA 0.258 4.726 4.470 -0.002 0.000 0.217 259 S C 0.157 174.846 174.600 0.149 0.000 0.975 259 S CA 0.175 58.265 58.200 -0.184 0.000 0.912 259 S CB -0.717 62.075 63.200 -0.681 0.000 0.776 259 S HN 0.981 nan 8.310 nan 0.000 0.526 260 F N 0.149 120.075 119.950 -0.039 0.000 2.579 260 F HA 0.749 5.275 4.527 -0.002 0.000 0.324 260 F C -0.444 175.155 175.800 -0.335 0.000 1.058 260 F CA -2.181 55.718 58.000 -0.168 0.000 0.944 260 F CB 1.185 40.079 39.000 -0.177 0.000 1.245 260 F HN -0.206 nan 8.300 nan 0.000 0.477 261 K N 1.179 121.311 120.400 -0.446 0.000 2.248 261 K HA 0.210 4.529 4.320 -0.002 0.000 0.281 261 K C -1.479 175.053 176.600 -0.113 0.000 1.054 261 K CA -0.526 55.489 56.287 -0.453 0.000 0.903 261 K CB 0.265 32.510 32.500 -0.425 0.000 1.077 261 K HN 0.909 nan 8.250 nan 0.000 0.474 262 H N 3.273 122.296 119.070 -0.078 0.000 2.787 262 H HA 0.133 4.688 4.556 -0.002 0.000 0.275 262 H C 0.430 175.824 175.328 0.110 0.000 1.183 262 H CA 0.097 56.168 56.048 0.038 0.000 1.290 262 H CB 0.200 29.998 29.762 0.059 0.000 1.438 262 H HN 0.803 nan 8.280 nan 0.000 0.487 263 H N 2.836 121.789 119.070 -0.196 0.000 2.421 263 H HA -0.144 4.411 4.556 -0.002 0.000 0.298 263 H C 1.300 176.521 175.328 -0.179 0.000 1.087 263 H CA 0.955 56.917 56.048 -0.142 0.000 1.330 263 H CB 0.395 30.069 29.762 -0.148 0.000 1.388 263 H HN 0.817 nan 8.280 nan 0.000 0.526 264 H N -0.593 118.259 119.070 -0.363 0.000 2.489 264 H HA -0.120 4.435 4.556 -0.002 0.000 0.295 264 H C 1.478 176.777 175.328 -0.050 0.000 1.082 264 H CA 0.835 56.736 56.048 -0.244 0.000 1.295 264 H CB 0.264 29.836 29.762 -0.316 0.000 1.380 264 H HN 0.580 nan 8.280 nan 0.000 0.548 265 H N -1.472 117.758 119.070 0.266 0.000 2.547 265 H HA 0.075 4.630 4.556 -0.002 0.000 0.272 265 H C 0.763 176.185 175.328 0.157 0.000 0.971 265 H CA 0.541 56.718 56.048 0.216 0.000 1.245 265 H CB 0.321 30.225 29.762 0.236 0.000 1.440 265 H HN 0.376 nan 8.280 nan 0.000 0.540 266 H N -1.059 118.059 119.070 0.081 0.000 3.024 266 H HA 0.294 4.849 4.556 -0.002 0.000 0.305 266 H C 0.013 175.275 175.328 -0.110 0.000 1.506 266 H CA -0.740 55.244 56.048 -0.107 0.000 1.324 266 H CB 0.814 30.520 29.762 -0.094 0.000 1.925 266 H HN 0.092 nan 8.280 nan 0.000 0.661 267 H N 0.000 118.731 119.070 -0.565 0.000 2.539 267 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 267 H CA 0.000 55.828 56.048 -0.367 0.000 1.023 267 H CB 0.000 29.495 29.762 -0.444 0.000 1.292 267 H HN 0.000 nan 8.280 nan 0.000 0.496