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 2nyb_1_C DATA FIRST_RESID 1 DATA SEQUENCE SFELPALPYA KDALAPHISA ETIEYHYGKH HQTYVTNLNN LIKGTAFEGK DATA SEQUENCE SLEEIIRSSE GGVFNNAAEV WNHTFYWNCL APNAGGEPTG KVAEAIAASF DATA SEQUENCE GSFADFKAQF TDAAIKNFGS GWTWLVKNSD GKLAIVSTSN AGTPLTTDAT DATA SEQUENCE PLLTVDVWEH AYYIDYRNAR PGYLEHFWAL VNWEFVAKNL AA 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.416 174.600 -0.307 0.000 1.055 1 S CA 0.000 58.076 58.200 -0.207 0.000 1.107 1 S CB 0.000 63.151 63.200 -0.082 0.000 0.593 2 F N 1.878 121.847 119.950 0.032 0.000 2.422 2 F HA 0.674 5.202 4.527 0.001 0.000 0.333 2 F C 0.902 176.709 175.800 0.012 0.000 1.095 2 F CA -0.400 57.620 58.000 0.033 0.000 1.038 2 F CB 1.424 40.452 39.000 0.047 0.000 1.156 2 F HN 0.813 nan 8.300 nan 0.000 0.483 3 E N 1.508 121.826 120.200 0.197 0.000 2.232 3 E HA 0.437 4.788 4.350 0.001 0.000 0.264 3 E C -1.446 175.183 176.600 0.049 0.000 0.973 3 E CA -1.226 55.225 56.400 0.085 0.000 0.849 3 E CB 1.830 31.558 29.700 0.047 0.000 1.198 3 E HN 0.503 nan 8.360 nan 0.000 0.407 4 L N 4.177 125.371 121.223 -0.048 0.000 2.325 4 L HA 0.323 4.664 4.340 0.001 0.000 0.284 4 L C -2.451 174.388 176.870 -0.052 0.000 1.089 4 L CA -1.483 53.258 54.840 -0.165 0.000 0.836 4 L CB 0.521 42.383 42.059 -0.327 0.000 1.184 4 L HN 0.317 nan 8.230 nan 0.000 0.444 5 P HA 0.170 nan 4.420 nan 0.000 0.268 5 P C -0.792 176.563 177.300 0.092 0.000 1.205 5 P CA -0.257 62.879 63.100 0.061 0.000 0.771 5 P CB 0.593 32.346 31.700 0.088 0.000 0.858 6 A N 3.283 126.117 122.820 0.022 0.000 2.531 6 A HA 0.078 4.399 4.320 0.001 0.000 0.236 6 A C 0.152 177.601 177.584 -0.226 0.000 1.062 6 A CA -0.098 51.908 52.037 -0.052 0.000 0.760 6 A CB -0.530 18.418 19.000 -0.088 0.000 0.995 6 A HN 0.599 nan 8.150 nan 0.000 0.501 7 L N 3.722 124.619 121.223 -0.544 0.000 2.490 7 L HA 0.252 4.592 4.340 0.001 0.000 0.274 7 L C -1.406 175.023 176.870 -0.734 0.000 1.201 7 L CA -0.863 53.432 54.840 -0.909 0.000 0.869 7 L CB 0.440 41.727 42.059 -1.287 0.000 1.123 7 L HN 0.508 nan 8.230 nan 0.000 0.484 8 P HA 0.033 nan 4.420 nan 0.000 0.242 8 P C -1.680 175.337 177.300 -0.473 0.000 1.197 8 P CA 0.754 63.492 63.100 -0.604 0.000 0.765 8 P CB -0.078 31.351 31.700 -0.452 0.000 0.936 9 Y N -4.101 116.082 120.300 -0.194 0.000 2.725 9 Y HA 0.711 5.261 4.550 0.001 0.000 0.333 9 Y C -0.289 175.502 175.900 -0.183 0.000 1.242 9 Y CA -2.879 55.128 58.100 -0.156 0.000 1.059 9 Y CB 0.017 38.399 38.460 -0.130 0.000 1.306 9 Y HN -0.246 nan 8.280 nan 0.000 0.454 10 A N 1.112 123.984 122.820 0.086 0.000 2.466 10 A HA 0.230 4.551 4.320 0.001 0.000 0.238 10 A C 0.801 178.407 177.584 0.036 0.000 1.074 10 A CA -0.193 51.848 52.037 0.007 0.000 0.774 10 A CB 0.171 19.174 19.000 0.005 0.000 1.015 10 A HN 0.857 nan 8.150 nan 0.000 0.498 11 K N 0.204 120.576 120.400 -0.046 0.000 2.360 11 K HA -0.118 4.202 4.320 0.001 0.000 0.201 11 K C 0.320 176.924 176.600 0.006 0.000 1.046 11 K CA 1.480 57.736 56.287 -0.052 0.000 0.945 11 K CB 0.018 32.471 32.500 -0.078 0.000 0.750 11 K HN 0.856 nan 8.250 nan 0.000 0.464 12 D N -0.417 119.987 120.400 0.007 0.000 2.363 12 D HA 0.061 4.701 4.640 0.001 0.000 0.214 12 D C 1.292 177.589 176.300 -0.005 0.000 1.093 12 D CA 0.059 54.063 54.000 0.007 0.000 0.837 12 D CB 0.189 40.988 40.800 -0.001 0.000 0.948 12 D HN 0.016 nan 8.370 nan 0.000 0.507 13 A N 0.541 123.355 122.820 -0.009 0.000 2.067 13 A HA 0.031 4.351 4.320 0.001 0.000 0.219 13 A C 2.050 179.564 177.584 -0.116 0.000 1.158 13 A CA 0.670 52.668 52.037 -0.065 0.000 0.661 13 A CB -0.507 18.446 19.000 -0.078 0.000 0.801 13 A HN 0.350 nan 8.150 nan 0.000 0.452 14 L N -0.943 120.220 121.223 -0.101 0.000 2.607 14 L HA 0.274 4.614 4.340 0.001 0.000 0.228 14 L C 1.167 178.073 176.870 0.061 0.000 1.123 14 L CA -0.131 54.682 54.840 -0.044 0.000 0.890 14 L CB -0.342 41.686 42.059 -0.051 0.000 1.103 14 L HN 0.322 nan 8.230 nan 0.000 0.468 15 A N 1.558 124.382 122.820 0.007 0.000 2.407 15 A HA 0.341 4.662 4.320 0.001 0.000 0.248 15 A C -1.246 176.250 177.584 -0.147 0.000 1.082 15 A CA -0.765 51.250 52.037 -0.037 0.000 0.785 15 A CB -0.153 18.830 19.000 -0.028 0.000 1.020 15 A HN 0.057 nan 8.150 nan 0.000 0.489 16 P HA 0.010 nan 4.420 nan 0.000 0.255 16 P C 0.568 177.769 177.300 -0.164 0.000 1.248 16 P CA 0.492 63.468 63.100 -0.208 0.000 0.807 16 P CB 0.038 31.610 31.700 -0.213 0.000 1.150 17 H N 0.772 119.919 119.070 0.128 0.000 2.319 17 H HA 0.048 4.604 4.556 0.001 0.000 0.299 17 H C 1.010 176.521 175.328 0.305 0.000 1.092 17 H CA 1.000 57.192 56.048 0.240 0.000 1.302 17 H CB -0.073 29.846 29.762 0.261 0.000 1.373 17 H HN 0.233 nan 8.280 nan 0.000 0.497 18 I N 1.502 122.277 120.570 0.342 0.000 2.478 18 I HA 0.084 4.255 4.170 0.001 0.000 0.287 18 I C 0.117 176.356 176.117 0.203 0.000 1.042 18 I CA -0.651 60.857 61.300 0.346 0.000 1.067 18 I CB 2.038 40.296 38.000 0.431 0.000 1.233 18 I HN 0.060 nan 8.210 nan 0.000 0.431 19 S N 4.450 120.244 115.700 0.156 0.000 2.614 19 S HA 0.411 4.881 4.470 0.001 0.000 0.265 19 S C 1.301 175.970 174.600 0.115 0.000 1.303 19 S CA -0.002 58.250 58.200 0.086 0.000 1.000 19 S CB 1.733 64.958 63.200 0.041 0.000 0.935 19 S HN 0.737 nan 8.310 nan 0.000 0.551 20 A N 0.729 123.591 122.820 0.072 0.000 1.940 20 A HA -0.143 4.177 4.320 0.001 0.000 0.219 20 A C 2.145 179.790 177.584 0.101 0.000 1.176 20 A CA 1.851 53.928 52.037 0.067 0.000 0.631 20 A CB -1.191 17.829 19.000 0.033 0.000 0.814 20 A HN 1.017 nan 8.150 nan 0.000 0.446 21 E N -0.887 119.385 120.200 0.120 0.000 2.077 21 E HA -0.156 4.194 4.350 0.001 0.000 0.193 21 E C 1.986 178.766 176.600 0.300 0.000 0.989 21 E CA 1.596 58.109 56.400 0.190 0.000 0.800 21 E CB -0.160 29.646 29.700 0.176 0.000 0.746 21 E HN 0.551 nan 8.360 nan 0.000 0.452 22 T N 1.681 116.393 114.554 0.265 0.000 2.720 22 T HA -0.151 4.200 4.350 0.001 0.000 0.268 22 T C 1.821 176.775 174.700 0.423 0.000 1.037 22 T CA 1.196 63.503 62.100 0.345 0.000 1.144 22 T CB -0.094 68.969 68.868 0.326 0.000 0.864 22 T HN 0.168 nan 8.240 nan 0.000 0.444 23 I N 1.567 122.326 120.570 0.314 0.000 2.226 23 I HA -0.118 4.053 4.170 0.001 0.000 0.245 23 I C 2.459 178.699 176.117 0.205 0.000 1.100 23 I CA 1.387 62.824 61.300 0.227 0.000 1.374 23 I CB -1.219 36.809 38.000 0.048 0.000 1.057 23 I HN 0.411 nan 8.210 nan 0.000 0.413 24 E N -0.164 120.122 120.200 0.142 0.000 2.118 24 E HA -0.242 4.108 4.350 0.001 0.000 0.195 24 E C 2.239 178.819 176.600 -0.033 0.000 0.992 24 E CA 1.519 57.930 56.400 0.020 0.000 0.804 24 E CB -0.152 29.499 29.700 -0.082 0.000 0.741 24 E HN 0.513 nan 8.360 nan 0.000 0.458 25 Y N -0.497 119.915 120.300 0.187 0.000 2.231 25 Y HA -0.093 4.457 4.550 0.001 0.000 0.294 25 Y C 2.353 178.477 175.900 0.374 0.000 1.120 25 Y CA 1.379 59.605 58.100 0.210 0.000 1.141 25 Y CB -0.442 38.136 38.460 0.196 0.000 1.022 25 Y HN 0.171 nan 8.280 nan 0.000 0.523 26 H N -1.862 117.504 119.070 0.494 0.000 2.326 26 H HA -0.236 4.320 4.556 0.001 0.000 0.301 26 H C 2.000 177.673 175.328 0.574 0.000 1.081 26 H CA 1.638 57.992 56.048 0.510 0.000 1.334 26 H CB -0.125 30.039 29.762 0.669 0.000 1.385 26 H HN 0.370 nan 8.280 nan 0.000 0.504 27 Y N 0.272 120.840 120.300 0.446 0.000 2.176 27 Y HA 0.034 4.585 4.550 0.001 0.000 0.291 27 Y C 2.589 178.557 175.900 0.114 0.000 1.122 27 Y CA 1.518 59.750 58.100 0.220 0.000 1.128 27 Y CB -0.588 37.673 38.460 -0.333 0.000 1.005 27 Y HN 0.177 nan 8.280 nan 0.000 0.509 28 G N -0.159 108.678 108.800 0.063 0.000 2.448 28 G HA2 -0.110 3.851 3.960 0.001 0.000 0.218 28 G HA3 -0.110 3.851 3.960 0.001 0.000 0.218 28 G C 1.446 176.263 174.900 -0.138 0.000 1.135 28 G CA 0.832 45.870 45.100 -0.103 0.000 0.784 28 G HN 0.384 nan 8.290 nan 0.000 0.543 29 K N -1.218 119.144 120.400 -0.064 0.000 2.313 29 K HA 0.195 4.515 4.320 0.001 0.000 0.215 29 K C 2.072 178.559 176.600 -0.188 0.000 1.109 29 K CA -0.160 56.045 56.287 -0.136 0.000 0.895 29 K CB -0.205 32.215 32.500 -0.134 0.000 1.234 29 K HN 0.121 nan 8.250 nan 0.000 0.463 30 H N 0.780 119.784 119.070 -0.110 0.000 2.270 30 H HA -0.140 4.417 4.556 0.001 0.000 0.299 30 H C 2.177 177.354 175.328 -0.252 0.000 1.077 30 H CA 1.850 57.722 56.048 -0.292 0.000 1.294 30 H CB -0.239 29.298 29.762 -0.376 0.000 1.371 30 H HN 0.368 nan 8.280 nan 0.000 0.491 31 H N 0.320 119.357 119.070 -0.054 0.000 2.321 31 H HA -0.165 4.391 4.556 0.001 0.000 0.300 31 H C 2.577 177.858 175.328 -0.078 0.000 1.087 31 H CA 1.198 57.217 56.048 -0.047 0.000 1.319 31 H CB 0.411 30.205 29.762 0.053 0.000 1.379 31 H HN 0.170 nan 8.280 nan 0.000 0.501 32 Q N 0.312 120.034 119.800 -0.130 0.000 2.112 32 Q HA -0.134 4.207 4.340 0.001 0.000 0.206 32 Q C 2.218 178.150 176.000 -0.113 0.000 0.987 32 Q CA 2.520 58.206 55.803 -0.196 0.000 0.858 32 Q CB -0.531 28.068 28.738 -0.233 0.000 0.905 32 Q HN 0.376 nan 8.270 nan 0.000 0.420 33 T N -0.132 114.330 114.554 -0.153 0.000 2.788 33 T HA -0.138 4.213 4.350 0.001 0.000 0.268 33 T C 1.193 175.828 174.700 -0.108 0.000 1.044 33 T CA 1.424 63.417 62.100 -0.177 0.000 1.139 33 T CB -0.456 68.236 68.868 -0.295 0.000 0.867 33 T HN 0.326 nan 8.240 nan 0.000 0.454 34 Y N 1.140 121.421 120.300 -0.030 0.000 2.165 34 Y HA -0.109 4.442 4.550 0.001 0.000 0.286 34 Y C 2.573 178.474 175.900 0.001 0.000 1.155 34 Y CA 0.069 58.166 58.100 -0.005 0.000 1.164 34 Y CB -1.122 37.347 38.460 0.016 0.000 0.978 34 Y HN 0.018 nan 8.280 nan 0.000 0.513 35 V N -0.793 119.215 119.914 0.155 0.000 2.295 35 V HA -0.315 3.805 4.120 0.001 0.000 0.246 35 V C 2.213 178.353 176.094 0.076 0.000 1.049 35 V CA 2.428 64.779 62.300 0.086 0.000 1.024 35 V CB -1.152 30.682 31.823 0.017 0.000 0.648 35 V HN 0.427 nan 8.190 nan 0.000 0.447 36 T N 0.374 114.949 114.554 0.035 0.000 2.708 36 T HA -0.180 4.170 4.350 0.001 0.000 0.266 36 T C 1.835 176.563 174.700 0.045 0.000 1.037 36 T CA 1.752 63.867 62.100 0.026 0.000 1.146 36 T CB -0.408 68.452 68.868 -0.013 0.000 0.865 36 T HN 0.412 nan 8.240 nan 0.000 0.435 37 N N 1.181 119.909 118.700 0.047 0.000 2.120 37 N HA -0.023 4.718 4.740 0.001 0.000 0.188 37 N C 1.736 177.293 175.510 0.078 0.000 1.024 37 N CA 0.580 53.666 53.050 0.059 0.000 0.852 37 N CB -0.712 37.813 38.487 0.064 0.000 1.003 37 N HN 0.215 nan 8.380 nan 0.000 0.424 38 L N 1.671 122.947 121.223 0.088 0.000 1.989 38 L HA -0.114 4.227 4.340 0.001 0.000 0.211 38 L C 1.587 178.532 176.870 0.125 0.000 1.071 38 L CA 1.763 56.648 54.840 0.075 0.000 0.749 38 L CB -0.960 41.115 42.059 0.026 0.000 0.890 38 L HN 0.078 nan 8.230 nan 0.000 0.431 39 N N 0.379 119.171 118.700 0.153 0.000 2.104 39 N HA -0.211 4.529 4.740 0.001 0.000 0.190 39 N C 1.648 177.226 175.510 0.113 0.000 1.024 39 N CA 1.980 55.127 53.050 0.162 0.000 0.853 39 N CB -0.689 37.878 38.487 0.133 0.000 1.008 39 N HN 0.596 nan 8.380 nan 0.000 0.424 40 N N 0.386 119.138 118.700 0.086 0.000 2.120 40 N HA -0.024 4.716 4.740 0.001 0.000 0.188 40 N C 1.675 177.234 175.510 0.082 0.000 1.024 40 N CA 0.542 53.634 53.050 0.070 0.000 0.852 40 N CB -0.079 38.440 38.487 0.052 0.000 1.003 40 N HN 0.142 nan 8.380 nan 0.000 0.424 41 L N 1.006 122.282 121.223 0.089 0.000 2.217 41 L HA -0.017 4.324 4.340 0.001 0.000 0.211 41 L C 2.033 178.984 176.870 0.135 0.000 1.107 41 L CA 0.682 55.581 54.840 0.098 0.000 0.783 41 L CB -0.272 41.836 42.059 0.081 0.000 0.919 41 L HN 0.355 nan 8.230 nan 0.000 0.442 42 I N -3.776 116.886 120.570 0.155 0.000 3.860 42 I HA 0.061 4.232 4.170 0.001 0.000 0.319 42 I C 0.551 176.775 176.117 0.178 0.000 1.279 42 I CA -0.239 61.195 61.300 0.224 0.000 1.220 42 I CB -0.140 38.023 38.000 0.272 0.000 1.027 42 I HN -0.075 nan 8.210 nan 0.000 0.428 43 K N 2.750 123.225 120.400 0.125 0.000 2.491 43 K HA 0.169 4.490 4.320 0.001 0.000 0.279 43 K C 1.234 177.882 176.600 0.080 0.000 1.026 43 K CA 1.066 57.405 56.287 0.088 0.000 1.070 43 K CB 0.195 32.734 32.500 0.066 0.000 0.887 43 K HN 0.552 nan 8.250 nan 0.000 0.481 44 G N 2.055 110.892 108.800 0.062 0.000 2.184 44 G HA2 -0.324 3.636 3.960 0.001 0.000 0.264 44 G HA3 -0.324 3.636 3.960 0.001 0.000 0.264 44 G C 0.360 175.285 174.900 0.041 0.000 0.975 44 G CA 0.774 45.901 45.100 0.044 0.000 0.642 44 G HN 0.726 nan 8.290 nan 0.000 0.536 45 T N -2.699 111.897 114.554 0.069 0.000 2.862 45 T HA 0.743 5.093 4.350 0.001 0.000 0.276 45 T C 1.642 176.322 174.700 -0.032 0.000 0.974 45 T CA 0.452 62.576 62.100 0.041 0.000 0.966 45 T CB 1.697 70.661 68.868 0.161 0.000 1.072 45 T HN 1.382 nan 8.240 nan 0.000 0.538 46 A N -0.082 122.622 122.820 -0.193 0.000 2.216 46 A HA 0.165 4.485 4.320 0.001 0.000 0.214 46 A C 1.528 178.963 177.584 -0.247 0.000 1.160 46 A CA 0.594 52.478 52.037 -0.255 0.000 0.725 46 A CB -1.147 17.641 19.000 -0.353 0.000 0.784 46 A HN 0.761 nan 8.150 nan 0.000 0.472 47 F N -0.008 119.980 119.950 0.063 0.000 2.615 47 F HA 0.150 4.678 4.527 0.001 0.000 0.297 47 F C 1.074 176.933 175.800 0.097 0.000 1.124 47 F CA 0.215 58.268 58.000 0.089 0.000 1.451 47 F CB -0.270 38.795 39.000 0.108 0.000 1.103 47 F HN 0.160 nan 8.300 nan 0.000 0.569 48 E N 0.061 120.384 120.200 0.204 0.000 2.376 48 E HA 0.370 4.720 4.350 0.001 0.000 0.266 48 E C 1.125 177.766 176.600 0.067 0.000 1.009 48 E CA 0.862 57.333 56.400 0.117 0.000 0.902 48 E CB 0.312 30.055 29.700 0.072 0.000 0.972 48 E HN 0.366 nan 8.360 nan 0.000 0.439 49 G N 3.917 112.734 108.800 0.029 0.000 2.195 49 G HA2 -0.217 3.743 3.960 0.001 0.000 0.246 49 G HA3 -0.217 3.743 3.960 0.001 0.000 0.246 49 G C -0.033 174.899 174.900 0.053 0.000 0.984 49 G CA 0.139 45.247 45.100 0.014 0.000 0.633 49 G HN 0.434 nan 8.290 nan 0.000 0.525 50 K N 1.490 121.963 120.400 0.122 0.000 2.098 50 K HA 0.593 4.914 4.320 0.001 0.000 0.261 50 K C 1.010 177.756 176.600 0.244 0.000 0.987 50 K CA 0.248 56.639 56.287 0.174 0.000 0.916 50 K CB 1.509 34.149 32.500 0.234 0.000 1.039 50 K HN 0.592 nan 8.250 nan 0.000 0.455 51 S N 1.097 116.931 115.700 0.223 0.000 2.600 51 S HA 0.034 4.504 4.470 0.001 0.000 0.265 51 S C 1.350 176.152 174.600 0.337 0.000 1.325 51 S CA -0.551 57.825 58.200 0.294 0.000 1.002 51 S CB 0.498 63.817 63.200 0.199 0.000 0.921 51 S HN 0.512 nan 8.310 nan 0.000 0.554 52 L N 1.275 122.703 121.223 0.342 0.000 2.012 52 L HA -0.048 4.293 4.340 0.001 0.000 0.210 52 L C 2.398 179.256 176.870 -0.020 0.000 1.073 52 L CA 2.081 56.939 54.840 0.031 0.000 0.748 52 L CB -1.336 40.711 42.059 -0.021 0.000 0.891 52 L HN 0.867 nan 8.230 nan 0.000 0.431 53 E N -0.328 119.882 120.200 0.016 0.000 2.077 53 E HA -0.212 4.139 4.350 0.001 0.000 0.193 53 E C 2.108 178.669 176.600 -0.066 0.000 0.989 53 E CA 1.521 57.848 56.400 -0.120 0.000 0.800 53 E CB -0.206 29.448 29.700 -0.076 0.000 0.746 53 E HN 0.571 nan 8.360 nan 0.000 0.452 54 E N 0.206 120.425 120.200 0.032 0.000 2.077 54 E HA -0.179 4.172 4.350 0.001 0.000 0.193 54 E C 2.118 178.778 176.600 0.100 0.000 0.989 54 E CA 1.023 57.466 56.400 0.072 0.000 0.800 54 E CB -0.189 29.580 29.700 0.116 0.000 0.746 54 E HN 0.287 nan 8.360 nan 0.000 0.452 55 I N 0.911 121.539 120.570 0.095 0.000 2.179 55 I HA -0.284 3.886 4.170 0.001 0.000 0.242 55 I C 2.392 178.479 176.117 -0.051 0.000 1.088 55 I CA 1.052 62.375 61.300 0.039 0.000 1.357 55 I CB -0.271 37.688 38.000 -0.067 0.000 1.051 55 I HN 0.099 nan 8.210 nan 0.000 0.409 56 I N 0.439 120.942 120.570 -0.111 0.000 2.194 56 I HA -0.301 3.869 4.170 0.001 0.000 0.246 56 I C 2.299 178.461 176.117 0.075 0.000 1.093 56 I CA 1.557 62.786 61.300 -0.118 0.000 1.355 56 I CB -0.350 37.460 38.000 -0.318 0.000 1.046 56 I HN 0.144 nan 8.210 nan 0.000 0.413 57 R N -0.264 120.242 120.500 0.009 0.000 2.319 57 R HA 0.089 4.430 4.340 0.001 0.000 0.204 57 R C 1.075 177.408 176.300 0.056 0.000 0.954 57 R CA 0.383 56.492 56.100 0.015 0.000 1.066 57 R CB 0.161 30.440 30.300 -0.035 0.000 0.991 57 R HN 0.238 nan 8.270 nan 0.000 0.486 58 S N -1.150 114.620 115.700 0.117 0.000 2.733 58 S HA 0.033 4.503 4.470 0.001 0.000 0.270 58 S C 0.123 174.866 174.600 0.240 0.000 1.062 58 S CA -0.454 57.844 58.200 0.162 0.000 1.256 58 S CB 0.962 64.282 63.200 0.201 0.000 1.187 58 S HN 0.289 nan 8.310 nan 0.000 0.666 59 S N 1.061 116.879 115.700 0.196 0.000 2.713 59 S HA 0.762 5.232 4.470 0.001 0.000 0.283 59 S C -0.456 174.205 174.600 0.102 0.000 1.161 59 S CA -0.500 57.782 58.200 0.138 0.000 0.999 59 S CB 2.264 65.326 63.200 -0.230 0.000 1.039 59 S HN 0.306 nan 8.310 nan 0.000 0.548 60 E N -1.022 119.232 120.200 0.090 0.000 2.450 60 E HA 0.563 4.913 4.350 0.001 0.000 0.272 60 E C 0.570 177.231 176.600 0.101 0.000 0.967 60 E CA -0.354 56.057 56.400 0.018 0.000 0.818 60 E CB 1.357 31.046 29.700 -0.019 0.000 1.401 60 E HN 1.131 nan 8.360 nan 0.000 0.450 61 G N -0.063 108.786 108.800 0.081 0.000 2.582 61 G HA2 -0.382 3.579 3.960 0.001 0.000 0.288 61 G HA3 -0.382 3.579 3.960 0.001 0.000 0.288 61 G C 0.841 175.834 174.900 0.154 0.000 1.247 61 G CA 0.388 45.553 45.100 0.109 0.000 0.972 61 G HN 0.843 nan 8.290 nan 0.000 0.557 62 G N -1.044 107.828 108.800 0.121 0.000 2.418 62 G HA2 0.075 4.035 3.960 0.001 0.000 0.217 62 G HA3 0.075 4.035 3.960 0.001 0.000 0.217 62 G C 1.905 176.854 174.900 0.080 0.000 1.158 62 G CA 2.423 47.592 45.100 0.115 0.000 0.771 62 G HN 1.258 nan 8.290 nan 0.000 0.545 63 V N 0.394 120.330 119.914 0.037 0.000 2.287 63 V HA -0.172 3.949 4.120 0.001 0.000 0.248 63 V C 2.318 178.351 176.094 -0.101 0.000 1.053 63 V CA 1.994 64.244 62.300 -0.084 0.000 1.027 63 V CB -0.664 31.005 31.823 -0.257 0.000 0.646 63 V HN 0.397 nan 8.190 nan 0.000 0.447 64 F N 1.732 121.593 119.950 -0.149 0.000 2.102 64 F HA -0.203 4.324 4.527 0.001 0.000 0.298 64 F C 2.376 178.132 175.800 -0.073 0.000 1.105 64 F CA 2.094 60.017 58.000 -0.128 0.000 1.239 64 F CB -0.422 38.529 39.000 -0.083 0.000 0.991 64 F HN 0.175 nan 8.300 nan 0.000 0.474 65 N N 0.874 119.638 118.700 0.106 0.000 2.069 65 N HA -0.214 4.526 4.740 0.001 0.000 0.191 65 N C 1.416 176.861 175.510 -0.109 0.000 1.031 65 N CA 1.940 55.025 53.050 0.059 0.000 0.852 65 N CB -0.868 37.755 38.487 0.227 0.000 1.018 65 N HN 0.459 nan 8.380 nan 0.000 0.423 66 N N 0.523 119.197 118.700 -0.044 0.000 2.135 66 N HA 0.017 4.758 4.740 0.001 0.000 0.186 66 N C 1.781 177.176 175.510 -0.191 0.000 1.027 66 N CA 1.216 54.251 53.050 -0.026 0.000 0.849 66 N CB -0.174 38.365 38.487 0.087 0.000 1.002 66 N HN 0.207 nan 8.380 nan 0.000 0.425 67 A N 1.059 123.719 122.820 -0.268 0.000 1.865 67 A HA -0.061 4.260 4.320 0.001 0.000 0.217 67 A C 2.298 179.658 177.584 -0.375 0.000 1.191 67 A CA 1.910 53.742 52.037 -0.342 0.000 0.623 67 A CB -1.179 17.598 19.000 -0.373 0.000 0.826 67 A HN 0.334 nan 8.150 nan 0.000 0.444 68 A N -0.670 121.799 122.820 -0.584 0.000 1.902 68 A HA -0.159 4.162 4.320 0.001 0.000 0.217 68 A C 1.964 179.331 177.584 -0.361 0.000 1.181 68 A CA 1.708 53.394 52.037 -0.584 0.000 0.623 68 A CB -0.459 17.936 19.000 -1.008 0.000 0.818 68 A HN 0.493 nan 8.150 nan 0.000 0.443 69 E N -0.120 119.822 120.200 -0.429 0.000 2.110 69 E HA -0.107 4.243 4.350 0.001 0.000 0.193 69 E C 2.214 178.670 176.600 -0.240 0.000 0.988 69 E CA 1.214 57.316 56.400 -0.497 0.000 0.804 69 E CB -0.502 28.379 29.700 -1.366 0.000 0.745 69 E HN 0.405 nan 8.360 nan 0.000 0.458 70 V N 0.233 120.052 119.914 -0.159 0.000 2.287 70 V HA -0.245 3.875 4.120 0.001 0.000 0.248 70 V C 2.036 178.215 176.094 0.141 0.000 1.053 70 V CA 2.041 64.403 62.300 0.103 0.000 1.027 70 V CB -0.619 31.226 31.823 0.036 0.000 0.646 70 V HN 0.379 nan 8.190 nan 0.000 0.447 71 W N 1.242 122.462 121.300 -0.135 0.000 2.358 71 W HA -0.158 4.503 4.660 0.001 0.000 0.303 71 W C 2.440 178.891 176.519 -0.114 0.000 1.208 71 W CA 1.784 59.072 57.345 -0.095 0.000 1.274 71 W CB -0.249 29.106 29.460 -0.175 0.000 1.138 71 W HN 0.240 nan 8.180 nan 0.000 0.515 72 N N -0.530 118.186 118.700 0.028 0.000 2.104 72 N HA -0.212 4.528 4.740 0.001 0.000 0.190 72 N C 1.282 176.443 175.510 -0.581 0.000 1.024 72 N CA 2.101 54.896 53.050 -0.425 0.000 0.853 72 N CB -1.043 36.705 38.487 -1.231 0.000 1.008 72 N HN 0.357 nan 8.380 nan 0.000 0.424 73 H N -0.215 118.593 119.070 -0.437 0.000 2.357 73 H HA 0.051 4.607 4.556 0.001 0.000 0.301 73 H C 1.960 177.006 175.328 -0.470 0.000 1.082 73 H CA 1.706 57.408 56.048 -0.576 0.000 1.342 73 H CB -0.366 28.756 29.762 -1.067 0.000 1.389 73 H HN 0.144 nan 8.280 nan 0.000 0.511 74 T N 0.574 115.123 114.554 -0.008 0.000 2.746 74 T HA -0.193 4.158 4.350 0.001 0.000 0.267 74 T C 1.722 176.373 174.700 -0.082 0.000 1.039 74 T CA 1.348 63.550 62.100 0.169 0.000 1.142 74 T CB -0.491 68.458 68.868 0.136 0.000 0.866 74 T HN 0.220 nan 8.240 nan 0.000 0.444 75 F N 0.822 120.511 119.950 -0.435 0.000 2.095 75 F HA -0.142 4.386 4.527 0.001 0.000 0.298 75 F C 2.185 177.912 175.800 -0.122 0.000 1.104 75 F CA 1.117 58.906 58.000 -0.353 0.000 1.232 75 F CB -0.551 38.086 39.000 -0.605 0.000 0.987 75 F HN 0.161 nan 8.300 nan 0.000 0.475 76 Y N -0.367 119.823 120.300 -0.182 0.000 2.114 76 Y HA -0.306 4.245 4.550 0.001 0.000 0.282 76 Y C 2.034 177.796 175.900 -0.230 0.000 1.165 76 Y CA 1.986 59.955 58.100 -0.219 0.000 1.148 76 Y CB -1.196 37.080 38.460 -0.305 0.000 0.972 76 Y HN 0.194 nan 8.280 nan 0.000 0.504 77 W N 0.634 121.894 121.300 -0.066 0.000 2.342 77 W HA -0.218 4.443 4.660 0.001 0.000 0.297 77 W C 2.206 178.570 176.519 -0.259 0.000 1.213 77 W CA 0.793 58.044 57.345 -0.158 0.000 1.251 77 W CB -0.466 28.933 29.460 -0.101 0.000 1.136 77 W HN 0.048 nan 8.180 nan 0.000 0.526 78 N N -0.360 118.151 118.700 -0.314 0.000 2.459 78 N HA -0.090 4.650 4.740 0.001 0.000 0.181 78 N C 1.193 176.227 175.510 -0.793 0.000 1.046 78 N CA 1.090 53.662 53.050 -0.796 0.000 0.904 78 N CB -0.457 37.063 38.487 -1.611 0.000 0.964 78 N HN 0.176 nan 8.380 nan 0.000 0.444 79 C N 0.715 119.726 119.300 -0.481 0.000 2.500 79 C HA 0.202 4.663 4.460 0.001 0.000 0.273 79 C C 1.146 175.958 174.990 -0.297 0.000 1.428 79 C CA -0.134 58.745 59.018 -0.232 0.000 1.766 79 C CB -1.118 26.549 27.740 -0.120 0.000 1.817 79 C HN 0.198 nan 8.230 nan 0.000 0.543 80 L N 0.172 121.241 121.223 -0.257 0.000 2.333 80 L HA 0.804 5.145 4.340 0.001 0.000 0.269 80 L C -0.159 176.564 176.870 -0.245 0.000 1.010 80 L CA -0.206 54.463 54.840 -0.285 0.000 0.818 80 L CB 1.307 43.219 42.059 -0.246 0.000 1.306 80 L HN 0.036 nan 8.230 nan 0.000 0.430 81 A N 1.851 124.458 122.820 -0.354 0.000 2.599 81 A HA 0.788 5.108 4.320 0.001 0.000 0.294 81 A C -2.948 174.443 177.584 -0.322 0.000 1.055 81 A CA -1.023 50.798 52.037 -0.359 0.000 0.683 81 A CB 1.636 20.547 19.000 -0.149 0.000 1.278 81 A HN 0.381 nan 8.150 nan 0.000 0.412 82 P HA 0.250 nan 4.420 nan 0.000 0.274 82 P C -0.290 176.959 177.300 -0.085 0.000 1.237 82 P CA 0.214 63.221 63.100 -0.155 0.000 0.793 82 P CB 0.103 31.730 31.700 -0.122 0.000 0.977 83 N N -1.951 116.723 118.700 -0.042 0.000 2.721 83 N HA -0.167 4.574 4.740 0.001 0.000 0.249 83 N C 0.205 175.702 175.510 -0.020 0.000 1.072 83 N CA 0.739 53.777 53.050 -0.019 0.000 0.710 83 N CB -1.476 37.005 38.487 -0.011 0.000 0.993 83 N HN 0.630 nan 8.380 nan 0.000 0.547 84 A N -0.566 122.230 122.820 -0.040 0.000 3.891 84 A HA 0.970 5.291 4.320 0.001 0.000 0.173 84 A C 1.299 178.876 177.584 -0.012 0.000 0.735 84 A CA 0.317 52.336 52.037 -0.031 0.000 0.892 84 A CB -0.030 18.916 19.000 -0.090 0.000 1.601 84 A HN 1.062 nan 8.150 nan 0.000 0.796 85 G N -1.538 107.243 108.800 -0.031 0.000 2.552 85 G HA2 0.366 4.327 3.960 0.001 0.000 0.265 85 G HA3 0.366 4.327 3.960 0.001 0.000 0.265 85 G C 1.625 176.677 174.900 0.253 0.000 1.234 85 G CA 1.053 46.188 45.100 0.057 0.000 0.944 85 G HN 2.939 nan 8.290 nan 0.000 0.568 86 G N -1.060 107.865 108.800 0.207 0.000 2.601 86 G HA2 0.075 4.036 3.960 0.001 0.000 0.252 86 G HA3 0.075 4.036 3.960 0.001 0.000 0.252 86 G C -0.100 174.836 174.900 0.060 0.000 1.294 86 G CA 1.031 46.206 45.100 0.125 0.000 0.912 86 G HN 1.553 nan 8.290 nan 0.000 0.574 87 E N 1.720 121.753 120.200 -0.278 0.000 2.191 87 E HA 0.509 4.859 4.350 0.001 0.000 0.274 87 E C -2.114 173.908 176.600 -0.964 0.000 0.948 87 E CA -1.584 54.286 56.400 -0.883 0.000 0.802 87 E CB 2.088 31.353 29.700 -0.726 0.000 1.137 87 E HN 0.462 nan 8.360 nan 0.000 0.397 88 P HA 0.053 nan 4.420 nan 0.000 0.276 88 P C -0.448 176.486 177.300 -0.609 0.000 1.252 88 P CA -0.270 62.174 63.100 -1.094 0.000 0.802 88 P CB 1.259 32.116 31.700 -1.406 0.000 1.035 89 T N -1.538 112.802 114.554 -0.356 0.000 2.858 89 T HA 0.615 4.965 4.350 0.001 0.000 0.285 89 T C 0.385 174.991 174.700 -0.157 0.000 1.052 89 T CA 0.536 62.498 62.100 -0.229 0.000 1.009 89 T CB 0.592 69.364 68.868 -0.159 0.000 1.241 89 T HN 0.788 nan 8.240 nan 0.000 0.542 90 G N 2.252 110.986 108.800 -0.110 0.000 2.574 90 G HA2 -0.274 3.687 3.960 0.001 0.000 0.286 90 G HA3 -0.274 3.687 3.960 0.001 0.000 0.286 90 G C 0.595 175.455 174.900 -0.066 0.000 1.212 90 G CA 0.890 45.947 45.100 -0.071 0.000 0.979 90 G HN 0.828 nan 8.290 nan 0.000 0.557 91 K N -0.203 120.172 120.400 -0.041 0.000 2.097 91 K HA 0.155 4.476 4.320 0.001 0.000 0.206 91 K C 2.690 179.272 176.600 -0.030 0.000 1.049 91 K CA 1.550 57.822 56.287 -0.025 0.000 0.933 91 K CB -0.755 31.742 32.500 -0.006 0.000 0.717 91 K HN 0.395 nan 8.250 nan 0.000 0.442 92 V N 0.824 120.712 119.914 -0.043 0.000 2.295 92 V HA -0.255 3.866 4.120 0.001 0.000 0.246 92 V C 2.215 178.231 176.094 -0.130 0.000 1.049 92 V CA 2.010 64.277 62.300 -0.055 0.000 1.024 92 V CB -0.836 30.969 31.823 -0.031 0.000 0.648 92 V HN 0.362 nan 8.190 nan 0.000 0.447 93 A N -0.246 122.456 122.820 -0.196 0.000 1.883 93 A HA -0.286 4.035 4.320 0.001 0.000 0.217 93 A C 2.152 179.678 177.584 -0.097 0.000 1.186 93 A CA 2.160 54.069 52.037 -0.213 0.000 0.624 93 A CB -0.543 18.309 19.000 -0.246 0.000 0.822 93 A HN 0.640 nan 8.150 nan 0.000 0.444 94 E N -0.357 119.802 120.200 -0.068 0.000 2.051 94 E HA -0.099 4.252 4.350 0.001 0.000 0.192 94 E C 2.323 178.918 176.600 -0.009 0.000 0.991 94 E CA 1.085 57.466 56.400 -0.032 0.000 0.799 94 E CB -0.305 29.378 29.700 -0.029 0.000 0.748 94 E HN 0.624 nan 8.360 nan 0.000 0.449 95 A N 0.969 123.786 122.820 -0.004 0.000 1.898 95 A HA -0.155 4.166 4.320 0.001 0.000 0.216 95 A C 2.182 179.802 177.584 0.059 0.000 1.181 95 A CA 1.011 53.060 52.037 0.019 0.000 0.620 95 A CB -0.540 18.478 19.000 0.029 0.000 0.819 95 A HN 0.141 nan 8.150 nan 0.000 0.442 96 I N -0.284 120.328 120.570 0.070 0.000 2.179 96 I HA -0.287 3.884 4.170 0.001 0.000 0.242 96 I C 2.989 179.258 176.117 0.253 0.000 1.088 96 I CA 1.078 62.496 61.300 0.197 0.000 1.357 96 I CB -0.336 37.661 38.000 -0.006 0.000 1.051 96 I HN 0.368 nan 8.210 nan 0.000 0.409 97 A N 0.692 123.585 122.820 0.122 0.000 1.902 97 A HA -0.179 4.141 4.320 0.001 0.000 0.217 97 A C 2.525 180.153 177.584 0.074 0.000 1.181 97 A CA 1.893 53.993 52.037 0.105 0.000 0.623 97 A CB -0.809 18.220 19.000 0.048 0.000 0.818 97 A HN 0.446 nan 8.150 nan 0.000 0.443 98 A N -0.924 121.915 122.820 0.033 0.000 1.933 98 A HA -0.030 4.290 4.320 0.001 0.000 0.218 98 A C 2.355 179.903 177.584 -0.059 0.000 1.175 98 A CA 2.056 54.088 52.037 -0.008 0.000 0.628 98 A CB -0.578 18.412 19.000 -0.017 0.000 0.814 98 A HN 0.445 nan 8.150 nan 0.000 0.444 99 S N -1.974 113.653 115.700 -0.123 0.000 2.486 99 S HA 0.218 4.689 4.470 0.001 0.000 0.220 99 S C 0.755 174.956 174.600 -0.665 0.000 1.011 99 S CA 0.535 58.483 58.200 -0.419 0.000 0.921 99 S CB -0.156 62.690 63.200 -0.590 0.000 0.785 99 S HN 0.562 nan 8.310 nan 0.000 0.517 100 F N -0.308 119.700 119.950 0.097 0.000 2.817 100 F HA 0.400 4.927 4.527 0.001 0.000 0.333 100 F C 1.765 177.616 175.800 0.085 0.000 1.085 100 F CA 0.186 58.261 58.000 0.125 0.000 1.170 100 F CB 0.401 39.533 39.000 0.220 0.000 1.066 100 F HN 0.223 nan 8.300 nan 0.000 0.564 101 G N 0.726 109.636 108.800 0.183 0.000 2.284 101 G HA2 -0.170 3.790 3.960 0.001 0.000 0.230 101 G HA3 -0.170 3.790 3.960 0.001 0.000 0.230 101 G C 0.281 175.251 174.900 0.116 0.000 1.021 101 G CA 0.237 45.408 45.100 0.118 0.000 0.619 101 G HN 0.919 nan 8.290 nan 0.000 0.510 102 S N -1.791 114.007 115.700 0.164 0.000 2.611 102 S HA 0.565 5.035 4.470 0.001 0.000 0.270 102 S C 0.235 174.947 174.600 0.187 0.000 1.131 102 S CA 0.411 58.693 58.200 0.138 0.000 0.826 102 S CB 0.493 63.743 63.200 0.084 0.000 1.095 102 S HN 1.305 nan 8.310 nan 0.000 0.461 103 F N 2.039 121.995 119.950 0.011 0.000 2.134 103 F HA 0.166 4.694 4.527 0.001 0.000 0.299 103 F C 2.504 178.293 175.800 -0.018 0.000 1.097 103 F CA 2.266 60.260 58.000 -0.010 0.000 1.264 103 F CB -0.896 38.031 39.000 -0.121 0.000 1.001 103 F HN 0.872 nan 8.300 nan 0.000 0.479 104 A N -0.085 122.653 122.820 -0.136 0.000 1.933 104 A HA -0.222 4.099 4.320 0.001 0.000 0.218 104 A C 1.854 179.289 177.584 -0.249 0.000 1.175 104 A CA 2.151 54.029 52.037 -0.267 0.000 0.628 104 A CB -1.200 17.732 19.000 -0.114 0.000 0.814 104 A HN 0.486 nan 8.150 nan 0.000 0.444 105 D N -1.321 119.023 120.400 -0.093 0.000 2.097 105 D HA -0.140 4.501 4.640 0.001 0.000 0.195 105 D C 1.589 177.844 176.300 -0.074 0.000 0.989 105 D CA 1.671 55.656 54.000 -0.025 0.000 0.827 105 D CB -0.263 40.596 40.800 0.100 0.000 0.966 105 D HN 0.497 nan 8.370 nan 0.000 0.456 106 F N 1.803 121.608 119.950 -0.242 0.000 2.095 106 F HA -0.194 4.333 4.527 0.001 0.000 0.298 106 F C 2.000 177.528 175.800 -0.453 0.000 1.104 106 F CA 1.472 59.166 58.000 -0.510 0.000 1.232 106 F CB -0.177 38.454 39.000 -0.616 0.000 0.987 106 F HN -0.244 nan 8.300 nan 0.000 0.475 107 K N 0.236 120.034 120.400 -1.003 0.000 2.063 107 K HA -0.190 4.131 4.320 0.001 0.000 0.208 107 K C 2.245 178.488 176.600 -0.595 0.000 1.048 107 K CA 1.379 56.934 56.287 -1.220 0.000 0.928 107 K CB -0.516 31.149 32.500 -1.391 0.000 0.713 107 K HN 0.387 nan 8.250 nan 0.000 0.442 108 A N 0.822 123.402 122.820 -0.401 0.000 1.898 108 A HA -0.182 4.138 4.320 0.001 0.000 0.216 108 A C 1.989 179.498 177.584 -0.125 0.000 1.181 108 A CA 1.343 53.263 52.037 -0.196 0.000 0.620 108 A CB -0.426 18.489 19.000 -0.141 0.000 0.819 108 A HN 0.437 nan 8.150 nan 0.000 0.442 109 Q N -1.928 117.782 119.800 -0.149 0.000 2.079 109 Q HA -0.121 4.220 4.340 0.001 0.000 0.200 109 Q C 1.912 177.875 176.000 -0.062 0.000 0.974 109 Q CA 1.532 57.298 55.803 -0.061 0.000 0.840 109 Q CB -0.257 28.497 28.738 0.027 0.000 0.898 109 Q HN 0.734 nan 8.270 nan 0.000 0.430 110 F N 1.167 120.912 119.950 -0.342 0.000 2.113 110 F HA -0.196 4.332 4.527 0.001 0.000 0.297 110 F C 2.230 177.979 175.800 -0.084 0.000 1.103 110 F CA 1.555 59.419 58.000 -0.227 0.000 1.248 110 F CB -0.275 38.478 39.000 -0.410 0.000 0.999 110 F HN -0.060 nan 8.300 nan 0.000 0.475 111 T N -0.332 114.347 114.554 0.209 0.000 2.652 111 T HA -0.276 4.074 4.350 0.001 0.000 0.267 111 T C 1.484 176.160 174.700 -0.041 0.000 1.039 111 T CA 1.958 64.132 62.100 0.124 0.000 1.153 111 T CB -0.572 68.399 68.868 0.173 0.000 0.863 111 T HN 0.347 nan 8.240 nan 0.000 0.428 112 D N 0.814 121.189 120.400 -0.042 0.000 2.117 112 D HA -0.040 4.600 4.640 0.001 0.000 0.197 112 D C 2.225 178.478 176.300 -0.078 0.000 0.987 112 D CA 1.220 55.190 54.000 -0.050 0.000 0.829 112 D CB -0.317 40.465 40.800 -0.030 0.000 0.961 112 D HN 0.347 nan 8.370 nan 0.000 0.460 113 A N 0.414 123.167 122.820 -0.111 0.000 1.902 113 A HA -0.014 4.307 4.320 0.001 0.000 0.217 113 A C 2.355 179.825 177.584 -0.191 0.000 1.181 113 A CA 2.297 54.254 52.037 -0.132 0.000 0.623 113 A CB -1.095 17.814 19.000 -0.153 0.000 0.818 113 A HN 0.326 nan 8.150 nan 0.000 0.443 114 A N -0.229 122.407 122.820 -0.306 0.000 1.898 114 A HA -0.042 4.278 4.320 0.001 0.000 0.216 114 A C 2.127 179.591 177.584 -0.200 0.000 1.181 114 A CA 1.452 53.292 52.037 -0.327 0.000 0.620 114 A CB -0.587 18.139 19.000 -0.458 0.000 0.819 114 A HN 0.487 nan 8.150 nan 0.000 0.442 115 I N -0.665 119.814 120.570 -0.152 0.000 2.179 115 I HA -0.247 3.924 4.170 0.001 0.000 0.242 115 I C 1.976 178.059 176.117 -0.057 0.000 1.088 115 I CA 1.598 62.836 61.300 -0.104 0.000 1.357 115 I CB -0.146 37.810 38.000 -0.074 0.000 1.051 115 I HN 0.223 nan 8.210 nan 0.000 0.409 116 K N 0.359 120.734 120.400 -0.042 0.000 2.444 116 K HA 0.006 4.326 4.320 0.001 0.000 0.193 116 K C 0.418 177.038 176.600 0.033 0.000 1.024 116 K CA -0.140 56.152 56.287 0.008 0.000 1.077 116 K CB -0.180 32.321 32.500 0.000 0.000 0.833 116 K HN 0.094 nan 8.250 nan 0.000 0.517 117 N N 1.591 120.283 118.700 -0.013 0.000 2.421 117 N HA -0.045 4.695 4.740 0.001 0.000 0.260 117 N C -1.136 174.383 175.510 0.016 0.000 1.173 117 N CA -0.190 52.858 53.050 -0.003 0.000 0.960 117 N CB -0.097 38.350 38.487 -0.066 0.000 1.273 117 N HN -0.043 nan 8.380 nan 0.000 0.497 118 F N 3.772 123.676 119.950 -0.077 0.000 2.495 118 F HA 0.418 4.946 4.527 0.001 0.000 0.365 118 F C 1.378 177.107 175.800 -0.119 0.000 1.090 118 F CA 1.238 59.188 58.000 -0.083 0.000 1.235 118 F CB 0.096 39.059 39.000 -0.062 0.000 1.119 118 F HN 0.715 nan 8.300 nan 0.000 0.562 119 G N 3.474 111.779 108.800 -0.825 0.000 2.553 119 G HA2 -0.191 3.769 3.960 0.001 0.000 0.242 119 G HA3 -0.191 3.769 3.960 0.001 0.000 0.242 119 G C -0.661 173.920 174.900 -0.532 0.000 1.277 119 G CA -0.393 44.307 45.100 -0.666 0.000 0.910 119 G HN 0.871 nan 8.290 nan 0.000 0.576 120 S N 0.578 115.882 115.700 -0.660 0.000 2.586 120 S HA 0.771 5.241 4.470 0.001 0.000 0.274 120 S C 0.801 174.953 174.600 -0.746 0.000 1.281 120 S CA 0.965 58.542 58.200 -1.037 0.000 1.035 120 S CB 1.151 63.157 63.200 -1.989 0.000 0.962 120 S HN 2.275 nan 8.310 nan 0.000 0.512 121 G N 0.757 109.177 108.800 -0.633 0.000 2.367 121 G HA2 0.406 4.366 3.960 0.001 0.000 0.272 121 G HA3 0.406 4.366 3.960 0.001 0.000 0.272 121 G C -2.588 172.140 174.900 -0.286 0.000 1.271 121 G CA -0.895 44.134 45.100 -0.119 0.000 0.893 121 G HN 0.574 nan 8.290 nan 0.000 0.485 122 W N -0.513 120.794 121.300 0.012 0.000 3.127 122 W HA 0.680 5.341 4.660 0.001 0.000 0.330 122 W C -0.417 175.918 176.519 -0.307 0.000 1.187 122 W CA -0.528 56.677 57.345 -0.233 0.000 1.198 122 W CB 2.457 31.746 29.460 -0.284 0.000 1.408 122 W HN 0.504 nan 8.180 nan 0.000 0.529 123 T N 1.585 115.938 114.554 -0.334 0.000 2.841 123 T HA 0.533 4.883 4.350 0.001 0.000 0.283 123 T C -1.510 172.989 174.700 -0.335 0.000 1.000 123 T CA -0.456 61.446 62.100 -0.330 0.000 0.977 123 T CB 0.830 69.369 68.868 -0.550 0.000 0.979 123 T HN 0.256 nan 8.240 nan 0.000 0.446 124 W N 2.275 123.661 121.300 0.143 0.000 2.819 124 W HA 0.674 5.335 4.660 0.001 0.000 0.337 124 W C -0.903 175.937 176.519 0.535 0.000 1.077 124 W CA -0.989 56.591 57.345 0.391 0.000 1.226 124 W CB 1.081 30.700 29.460 0.264 0.000 1.419 124 W HN 0.391 nan 8.180 nan 0.000 0.502 125 L N 5.001 126.777 121.223 0.922 0.000 2.264 125 L HA 0.768 5.108 4.340 0.001 0.000 0.289 125 L C -0.348 176.863 176.870 0.568 0.000 1.044 125 L CA -0.753 54.538 54.840 0.751 0.000 0.807 125 L CB 0.431 42.906 42.059 0.692 0.000 1.192 125 L HN 0.334 nan 8.230 nan 0.000 0.425 126 V N 2.119 122.298 119.914 0.442 0.000 3.001 126 V HA 0.640 4.761 4.120 0.001 0.000 0.314 126 V C -0.679 175.552 176.094 0.228 0.000 1.099 126 V CA -1.035 61.436 62.300 0.285 0.000 0.989 126 V CB 1.758 33.684 31.823 0.173 0.000 1.040 126 V HN 0.830 nan 8.190 nan 0.000 0.434 127 K N 2.755 123.247 120.400 0.153 0.000 2.293 127 K HA 0.419 4.740 4.320 0.001 0.000 0.267 127 K C -0.425 176.215 176.600 0.065 0.000 1.010 127 K CA -0.579 55.773 56.287 0.108 0.000 0.875 127 K CB 0.803 33.357 32.500 0.091 0.000 1.106 127 K HN 0.894 nan 8.250 nan 0.000 0.450 128 N N 1.090 119.823 118.700 0.054 0.000 2.354 128 N HA -0.003 4.737 4.740 0.001 0.000 0.246 128 N C 0.837 176.357 175.510 0.016 0.000 1.285 128 N CA -0.026 53.040 53.050 0.028 0.000 0.925 128 N CB 0.947 39.448 38.487 0.023 0.000 1.174 128 N HN 0.492 nan 8.380 nan 0.000 0.478 129 S N 0.167 115.870 115.700 0.005 0.000 2.400 129 S HA -0.182 4.288 4.470 0.001 0.000 0.232 129 S C 0.931 175.534 174.600 0.004 0.000 1.025 129 S CA 1.486 59.687 58.200 0.002 0.000 0.993 129 S CB -0.273 62.925 63.200 -0.004 0.000 0.808 129 S HN 0.718 nan 8.310 nan 0.000 0.478 130 D N -0.078 120.324 120.400 0.003 0.000 2.349 130 D HA 0.196 4.837 4.640 0.001 0.000 0.224 130 D C 1.275 177.576 176.300 0.002 0.000 1.029 130 D CA 0.804 54.805 54.000 0.001 0.000 0.879 130 D CB -0.568 40.230 40.800 -0.003 0.000 0.906 130 D HN 0.414 nan 8.370 nan 0.000 0.528 131 G N 0.004 108.810 108.800 0.009 0.000 2.217 131 G HA2 -0.293 3.667 3.960 0.001 0.000 0.246 131 G HA3 -0.293 3.667 3.960 0.001 0.000 0.246 131 G C 0.179 175.084 174.900 0.009 0.000 0.990 131 G CA 0.044 45.151 45.100 0.012 0.000 0.627 131 G HN 0.458 nan 8.290 nan 0.000 0.522 132 K N 0.766 121.165 120.400 -0.001 0.000 2.298 132 K HA 0.587 4.907 4.320 0.001 0.000 0.280 132 K C 0.727 177.327 176.600 0.000 0.000 1.032 132 K CA -0.368 55.905 56.287 -0.023 0.000 0.958 132 K CB 0.964 33.438 32.500 -0.043 0.000 0.978 132 K HN 0.250 nan 8.250 nan 0.000 0.472 133 L N 1.953 123.164 121.223 -0.019 0.000 2.399 133 L HA 0.590 4.930 4.340 0.001 0.000 0.266 133 L C 0.100 177.013 176.870 0.071 0.000 1.114 133 L CA -0.582 54.313 54.840 0.091 0.000 0.804 133 L CB 1.302 43.493 42.059 0.220 0.000 1.146 133 L HN 0.738 nan 8.230 nan 0.000 0.451 134 A N 2.897 125.902 122.820 0.308 0.000 2.587 134 A HA 0.773 5.094 4.320 0.001 0.000 0.293 134 A C -1.132 176.786 177.584 0.556 0.000 1.087 134 A CA -0.535 51.723 52.037 0.370 0.000 0.692 134 A CB 1.425 20.544 19.000 0.198 0.000 1.291 134 A HN 0.586 nan 8.150 nan 0.000 0.407 135 I N 1.237 122.137 120.570 0.550 0.000 2.354 135 I HA 0.537 4.708 4.170 0.001 0.000 0.292 135 I C -0.828 175.472 176.117 0.305 0.000 0.989 135 I CA -0.699 60.882 61.300 0.468 0.000 1.188 135 I CB 1.735 39.984 38.000 0.415 0.000 1.342 135 I HN 0.338 nan 8.210 nan 0.000 0.457 136 V N 4.371 124.471 119.914 0.310 0.000 2.789 136 V HA 0.470 4.591 4.120 0.001 0.000 0.311 136 V C -0.286 176.002 176.094 0.324 0.000 1.073 136 V CA -0.589 61.858 62.300 0.246 0.000 0.921 136 V CB 2.071 34.004 31.823 0.182 0.000 1.009 136 V HN 0.708 nan 8.190 nan 0.000 0.426 137 S N 1.973 117.814 115.700 0.235 0.000 2.537 137 S HA 0.848 5.318 4.470 0.001 0.000 0.301 137 S C -0.029 174.744 174.600 0.287 0.000 1.092 137 S CA -0.604 57.752 58.200 0.259 0.000 1.048 137 S CB 1.957 65.219 63.200 0.104 0.000 1.053 137 S HN 1.025 nan 8.310 nan 0.000 0.501 138 T N -0.770 114.022 114.554 0.398 0.000 2.916 138 T HA 0.709 5.059 4.350 0.001 0.000 0.292 138 T C -0.526 174.354 174.700 0.299 0.000 1.055 138 T CA -0.779 61.531 62.100 0.349 0.000 1.009 138 T CB 1.456 70.600 68.868 0.459 0.000 1.118 138 T HN 0.304 nan 8.240 nan 0.000 0.497 139 S N 1.819 117.654 115.700 0.224 0.000 2.489 139 S HA 0.527 4.997 4.470 0.001 0.000 0.291 139 S C 0.648 175.382 174.600 0.224 0.000 1.151 139 S CA -0.575 57.713 58.200 0.147 0.000 1.082 139 S CB 0.356 63.602 63.200 0.078 0.000 1.019 139 S HN 1.029 nan 8.310 nan 0.000 0.492 140 N N 1.260 120.050 118.700 0.150 0.000 1.742 140 N HA -0.338 4.402 4.740 0.001 0.000 0.162 140 N C 0.882 176.869 175.510 0.796 0.000 0.678 140 N CA 1.064 54.313 53.050 0.332 0.000 1.210 140 N CB -1.218 37.410 38.487 0.234 0.000 1.358 140 N HN 0.678 nan 8.380 nan 0.000 0.440 141 A N 1.055 124.238 122.820 0.605 0.000 2.275 141 A HA 0.409 4.729 4.320 0.001 0.000 0.212 141 A C 1.073 178.850 177.584 0.320 0.000 1.201 141 A CA 0.840 53.136 52.037 0.432 0.000 0.843 141 A CB -0.448 18.680 19.000 0.213 0.000 0.873 141 A HN 0.678 nan 8.150 nan 0.000 0.492 142 G N -0.511 108.543 108.800 0.424 0.000 2.474 142 G HA2 0.377 4.338 3.960 0.001 0.000 0.233 142 G HA3 0.377 4.338 3.960 0.001 0.000 0.233 142 G C -0.054 174.964 174.900 0.197 0.000 1.278 142 G CA 1.042 46.346 45.100 0.339 0.000 0.861 142 G HN 0.458 nan 8.290 nan 0.000 0.567 143 T N 1.756 116.301 114.554 -0.015 0.000 2.982 143 T HA 0.530 4.881 4.350 0.001 0.000 0.321 143 T C -2.086 172.265 174.700 -0.582 0.000 1.229 143 T CA -1.179 60.662 62.100 -0.432 0.000 1.044 143 T CB 2.120 70.698 68.868 -0.483 0.000 1.184 143 T HN 0.162 nan 8.240 nan 0.000 0.477 144 P HA 0.098 nan 4.420 nan 0.000 0.228 144 P C 1.652 178.649 177.300 -0.506 0.000 1.151 144 P CA 0.491 63.203 63.100 -0.646 0.000 0.770 144 P CB 0.039 31.309 31.700 -0.715 0.000 0.786 145 L N -0.618 120.231 121.223 -0.624 0.000 2.187 145 L HA -0.131 4.210 4.340 0.001 0.000 0.213 145 L C 1.968 178.643 176.870 -0.325 0.000 1.100 145 L CA 2.050 56.564 54.840 -0.542 0.000 0.765 145 L CB -1.327 40.254 42.059 -0.796 0.000 0.904 145 L HN 0.178 nan 8.230 nan 0.000 0.437 146 T N -4.530 109.878 114.554 -0.243 0.000 3.148 146 T HA 0.009 4.360 4.350 0.001 0.000 0.253 146 T C 0.789 175.410 174.700 -0.133 0.000 1.134 146 T CA 0.378 62.395 62.100 -0.138 0.000 1.051 146 T CB -0.525 68.297 68.868 -0.077 0.000 0.959 146 T HN 0.403 nan 8.240 nan 0.000 0.525 147 T N -2.071 112.386 114.554 -0.162 0.000 2.807 147 T HA 0.443 4.793 4.350 0.001 0.000 0.277 147 T C -0.003 174.628 174.700 -0.115 0.000 1.006 147 T CA -0.724 61.302 62.100 -0.124 0.000 1.006 147 T CB 1.550 70.344 68.868 -0.123 0.000 1.274 147 T HN -0.179 nan 8.240 nan 0.000 0.569 148 D N 0.547 120.898 120.400 -0.082 0.000 2.363 148 D HA 0.255 4.895 4.640 0.001 0.000 0.220 148 D C 0.982 177.245 176.300 -0.062 0.000 0.994 148 D CA 0.356 54.318 54.000 -0.064 0.000 0.890 148 D CB -0.369 40.407 40.800 -0.040 0.000 0.906 148 D HN 0.799 nan 8.370 nan 0.000 0.530 149 A N 0.349 123.122 122.820 -0.078 0.000 2.388 149 A HA 0.360 4.681 4.320 0.001 0.000 0.257 149 A C 0.384 177.920 177.584 -0.081 0.000 1.095 149 A CA -0.068 51.934 52.037 -0.059 0.000 0.791 149 A CB 0.404 19.372 19.000 -0.055 0.000 1.029 149 A HN -0.040 nan 8.150 nan 0.000 0.489 150 T N 5.248 119.789 114.554 -0.023 0.000 2.733 150 T HA 0.465 4.816 4.350 0.001 0.000 0.294 150 T C -2.615 172.112 174.700 0.045 0.000 0.956 150 T CA -0.801 61.296 62.100 -0.005 0.000 0.987 150 T CB 0.819 69.710 68.868 0.038 0.000 0.920 150 T HN 0.434 nan 8.240 nan 0.000 0.470 151 P HA 0.230 nan 4.420 nan 0.000 0.271 151 P C 0.178 177.706 177.300 0.381 0.000 1.220 151 P CA -0.123 63.052 63.100 0.124 0.000 0.768 151 P CB 0.707 32.298 31.700 -0.180 0.000 0.848 152 L N 1.940 123.472 121.223 0.515 0.000 2.547 152 L HA 0.360 4.700 4.340 0.001 0.000 0.218 152 L C 0.427 177.612 176.870 0.526 0.000 1.048 152 L CA 0.284 55.396 54.840 0.452 0.000 0.859 152 L CB 0.115 42.363 42.059 0.315 0.000 1.128 152 L HN 0.269 nan 8.230 nan 0.000 0.483 153 L N -1.055 120.583 121.223 0.691 0.000 2.506 153 L HA 0.625 4.965 4.340 0.001 0.000 0.257 153 L C -0.997 176.323 176.870 0.750 0.000 0.964 153 L CA 0.111 55.293 54.840 0.570 0.000 0.836 153 L CB 2.386 44.641 42.059 0.327 0.000 1.384 153 L HN -0.178 nan 8.230 nan 0.000 0.410 154 T N 2.323 117.240 114.554 0.604 0.000 2.883 154 T HA 0.738 5.088 4.350 0.001 0.000 0.301 154 T C -2.013 172.875 174.700 0.313 0.000 1.158 154 T CA -0.347 61.934 62.100 0.301 0.000 1.007 154 T CB 1.674 70.404 68.868 -0.229 0.000 1.186 154 T HN 0.666 nan 8.240 nan 0.000 0.499 155 V N 3.078 123.002 119.914 0.016 0.000 2.588 155 V HA 0.518 4.638 4.120 0.001 0.000 0.304 155 V C -0.999 174.887 176.094 -0.346 0.000 1.042 155 V CA -0.786 61.386 62.300 -0.214 0.000 0.877 155 V CB 1.848 33.158 31.823 -0.854 0.000 0.996 155 V HN 0.979 nan 8.190 nan 0.000 0.425 156 D N 4.221 124.225 120.400 -0.660 0.000 2.343 156 D HA 0.193 4.834 4.640 0.001 0.000 0.255 156 D C 0.656 176.608 176.300 -0.580 0.000 1.187 156 D CA 0.330 53.537 54.000 -1.322 0.000 0.875 156 D CB 1.787 41.515 40.800 -1.786 0.000 1.136 156 D HN 0.547 nan 8.370 nan 0.000 0.469 157 V N 1.538 121.132 119.914 -0.533 0.000 3.319 157 V HA 0.361 4.481 4.120 0.001 0.000 0.317 157 V C 0.257 176.214 176.094 -0.229 0.000 1.411 157 V CA -0.936 61.244 62.300 -0.200 0.000 1.112 157 V CB -1.097 30.625 31.823 -0.168 0.000 1.031 157 V HN 0.281 nan 8.190 nan 0.000 0.448 158 W N 1.870 122.744 121.300 -0.711 0.000 2.293 158 W HA 0.214 4.875 4.660 0.001 0.000 0.342 158 W C 1.591 177.580 176.519 -0.882 0.000 1.274 158 W CA 0.510 57.386 57.345 -0.781 0.000 1.290 158 W CB 0.178 28.969 29.460 -1.115 0.000 1.176 158 W HN 0.287 nan 8.180 nan 0.000 0.570 159 E N 0.807 120.648 120.200 -0.599 0.000 2.160 159 E HA -0.287 4.063 4.350 0.001 0.000 0.195 159 E C 2.045 178.146 176.600 -0.832 0.000 0.991 159 E CA 1.592 57.446 56.400 -0.909 0.000 0.810 159 E CB -0.289 29.047 29.700 -0.606 0.000 0.742 159 E HN 0.661 nan 8.360 nan 0.000 0.466 160 H N -0.461 118.323 119.070 -0.476 0.000 2.489 160 H HA 0.038 4.594 4.556 0.001 0.000 0.295 160 H C 1.865 176.838 175.328 -0.593 0.000 1.082 160 H CA 0.911 56.657 56.048 -0.504 0.000 1.295 160 H CB -0.096 29.248 29.762 -0.696 0.000 1.380 160 H HN 0.127 nan 8.280 nan 0.000 0.548 161 A N 1.132 123.538 122.820 -0.690 0.000 2.015 161 A HA -0.123 4.198 4.320 0.001 0.000 0.219 161 A C 1.641 179.069 177.584 -0.260 0.000 1.163 161 A CA 1.281 53.067 52.037 -0.418 0.000 0.646 161 A CB -0.646 18.134 19.000 -0.368 0.000 0.806 161 A HN 0.780 nan 8.150 nan 0.000 0.448 162 Y N -7.297 112.766 120.300 -0.396 0.000 2.515 162 Y HA 0.378 4.928 4.550 0.001 0.000 0.267 162 Y C 1.552 177.439 175.900 -0.022 0.000 1.058 162 Y CA -0.558 57.368 58.100 -0.290 0.000 1.231 162 Y CB -0.263 37.751 38.460 -0.743 0.000 1.350 162 Y HN 0.020 nan 8.280 nan 0.000 0.554 163 Y N 1.724 121.815 120.300 -0.348 0.000 2.224 163 Y HA -0.151 4.400 4.550 0.001 0.000 0.289 163 Y C 2.066 177.925 175.900 -0.068 0.000 1.146 163 Y CA 2.054 60.036 58.100 -0.196 0.000 1.182 163 Y CB -0.180 38.102 38.460 -0.297 0.000 0.983 163 Y HN 0.203 nan 8.280 nan 0.000 0.524 164 I N -0.347 120.226 120.570 0.005 0.000 2.286 164 I HA -0.307 3.864 4.170 0.001 0.000 0.248 164 I C 1.434 177.484 176.117 -0.111 0.000 1.115 164 I CA 1.664 62.944 61.300 -0.033 0.000 1.392 164 I CB -0.245 37.760 38.000 0.009 0.000 1.065 164 I HN 0.194 nan 8.210 nan 0.000 0.418 165 D N -1.012 119.307 120.400 -0.135 0.000 2.338 165 D HA -0.015 4.626 4.640 0.001 0.000 0.208 165 D C 1.167 177.037 176.300 -0.716 0.000 0.997 165 D CA 1.081 54.835 54.000 -0.411 0.000 0.880 165 D CB 0.339 40.870 40.800 -0.448 0.000 0.980 165 D HN 0.378 nan 8.370 nan 0.000 0.509 166 Y N -0.190 120.079 120.300 -0.053 0.000 2.540 166 Y HA 0.215 4.766 4.550 0.001 0.000 0.257 166 Y C 1.080 176.878 175.900 -0.170 0.000 1.090 166 Y CA -0.517 57.553 58.100 -0.049 0.000 1.242 166 Y CB 0.720 39.211 38.460 0.051 0.000 1.325 166 Y HN -0.329 nan 8.280 nan 0.000 0.544 167 R N 0.877 121.166 120.500 -0.352 0.000 3.835 167 R HA -0.309 4.032 4.340 0.001 0.000 0.455 167 R C 1.231 177.212 176.300 -0.532 0.000 0.241 167 R CA 1.661 57.171 56.100 -0.983 0.000 1.439 167 R CB -1.712 28.265 30.300 -0.538 0.000 0.987 167 R HN 0.542 nan 8.270 nan 0.000 0.570 168 N N 1.946 120.544 118.700 -0.171 0.000 2.453 168 N HA -0.035 4.706 4.740 0.001 0.000 0.183 168 N C 0.619 176.201 175.510 0.120 0.000 1.041 168 N CA 1.327 54.463 53.050 0.143 0.000 0.900 168 N CB -0.099 38.461 38.487 0.121 0.000 0.961 168 N HN 0.569 nan 8.380 nan 0.000 0.443 169 A N 1.570 124.431 122.820 0.069 0.000 3.063 169 A HA 0.151 4.472 4.320 0.001 0.000 0.263 169 A C 1.653 179.167 177.584 -0.117 0.000 1.736 169 A CA -0.570 51.482 52.037 0.025 0.000 1.408 169 A CB -0.715 18.334 19.000 0.083 0.000 1.108 169 A HN 0.313 nan 8.150 nan 0.000 0.621 170 R N 1.048 121.379 120.500 -0.282 0.000 2.103 170 R HA -0.150 4.190 4.340 0.001 0.000 0.242 170 R C -1.073 175.016 176.300 -0.351 0.000 1.142 170 R CA 2.218 57.918 56.100 -0.666 0.000 0.960 170 R CB -0.840 29.106 30.300 -0.590 0.000 0.858 170 R HN 0.447 nan 8.270 nan 0.000 0.439 171 P HA -0.062 nan 4.420 nan 0.000 0.220 171 P C 0.983 178.219 177.300 -0.108 0.000 1.148 171 P CA 1.689 64.716 63.100 -0.121 0.000 0.803 171 P CB -0.269 31.397 31.700 -0.056 0.000 0.782 172 G N -0.878 107.857 108.800 -0.109 0.000 2.402 172 G HA2 -0.307 3.654 3.960 0.001 0.000 0.216 172 G HA3 -0.307 3.654 3.960 0.001 0.000 0.216 172 G C 1.556 176.223 174.900 -0.389 0.000 1.162 172 G CA 0.574 45.634 45.100 -0.068 0.000 0.777 172 G HN 0.214 nan 8.290 nan 0.000 0.539 173 Y N 0.934 120.628 120.300 -1.010 0.000 2.128 173 Y HA -0.112 4.438 4.550 0.001 0.000 0.284 173 Y C 2.464 178.137 175.900 -0.379 0.000 1.154 173 Y CA 1.114 58.594 58.100 -1.033 0.000 1.149 173 Y CB -0.302 37.685 38.460 -0.788 0.000 0.976 173 Y HN 0.063 nan 8.280 nan 0.000 0.505 174 L N 0.761 121.710 121.223 -0.456 0.000 2.046 174 L HA -0.206 4.134 4.340 0.001 0.000 0.208 174 L C 2.318 179.099 176.870 -0.148 0.000 1.077 174 L CA 2.048 56.639 54.840 -0.415 0.000 0.747 174 L CB -1.216 40.699 42.059 -0.239 0.000 0.896 174 L HN 0.432 nan 8.230 nan 0.000 0.432 175 E N -1.148 119.052 120.200 0.001 0.000 2.085 175 E HA -0.242 4.109 4.350 0.001 0.000 0.194 175 E C 2.001 178.626 176.600 0.043 0.000 0.994 175 E CA 1.102 57.576 56.400 0.123 0.000 0.801 175 E CB -0.079 29.645 29.700 0.041 0.000 0.743 175 E HN 0.610 nan 8.360 nan 0.000 0.453 176 H N -0.925 118.146 119.070 0.002 0.000 2.470 176 H HA -0.073 4.484 4.556 0.001 0.000 0.289 176 H C 1.966 177.237 175.328 -0.095 0.000 1.033 176 H CA 0.771 56.852 56.048 0.054 0.000 1.331 176 H CB -0.092 29.837 29.762 0.280 0.000 1.414 176 H HN 0.186 nan 8.280 nan 0.000 0.545 177 F N 0.765 120.527 119.950 -0.314 0.000 2.120 177 F HA -0.260 4.267 4.527 0.001 0.000 0.300 177 F C 1.742 177.259 175.800 -0.473 0.000 1.095 177 F CA 1.436 59.124 58.000 -0.519 0.000 1.249 177 F CB -0.589 37.894 39.000 -0.862 0.000 0.995 177 F HN 0.040 nan 8.300 nan 0.000 0.480 178 W N 0.181 121.371 121.300 -0.183 0.000 2.392 178 W HA -0.051 4.609 4.660 0.001 0.000 0.279 178 W C 2.495 178.866 176.519 -0.247 0.000 1.225 178 W CA 0.928 58.144 57.345 -0.217 0.000 1.233 178 W CB -0.748 28.699 29.460 -0.020 0.000 1.122 178 W HN 0.096 nan 8.180 nan 0.000 0.561 179 A N -0.250 122.483 122.820 -0.146 0.000 2.168 179 A HA -0.006 4.315 4.320 0.001 0.000 0.215 179 A C 1.758 179.143 177.584 -0.332 0.000 1.152 179 A CA 0.919 52.777 52.037 -0.298 0.000 0.716 179 A CB -0.508 18.067 19.000 -0.709 0.000 0.794 179 A HN 0.377 nan 8.150 nan 0.000 0.465 180 L N -0.723 120.264 121.223 -0.394 0.000 2.638 180 L HA 0.143 4.483 4.340 0.001 0.000 0.232 180 L C 0.034 176.613 176.870 -0.485 0.000 1.099 180 L CA -0.256 54.352 54.840 -0.386 0.000 0.883 180 L CB 0.376 42.230 42.059 -0.342 0.000 1.136 180 L HN 0.001 nan 8.230 nan 0.000 0.492 181 V N 2.064 121.592 119.914 -0.643 0.000 2.540 181 V HA -0.105 4.016 4.120 0.001 0.000 0.297 181 V C 0.526 176.214 176.094 -0.677 0.000 1.024 181 V CA 0.175 61.958 62.300 -0.861 0.000 1.105 181 V CB 0.393 31.505 31.823 -1.186 0.000 0.938 181 V HN 0.294 nan 8.190 nan 0.000 0.482 182 N N 4.599 122.984 118.700 -0.524 0.000 2.663 182 N HA 0.128 4.869 4.740 0.001 0.000 0.250 182 N C 0.507 175.895 175.510 -0.203 0.000 1.129 182 N CA -0.258 52.633 53.050 -0.264 0.000 0.995 182 N CB 0.088 38.488 38.487 -0.144 0.000 1.324 182 N HN 0.674 nan 8.380 nan 0.000 0.512 183 W N 1.293 122.589 121.300 -0.005 0.000 2.421 183 W HA -0.036 4.624 4.660 0.001 0.000 0.270 183 W C 1.982 178.510 176.519 0.015 0.000 1.233 183 W CA 0.076 57.420 57.345 -0.002 0.000 1.226 183 W CB 0.220 29.653 29.460 -0.045 0.000 1.121 183 W HN 0.573 nan 8.180 nan 0.000 0.579 184 E N 0.188 120.510 120.200 0.203 0.000 2.077 184 E HA -0.264 4.087 4.350 0.001 0.000 0.193 184 E C 1.981 178.682 176.600 0.169 0.000 0.989 184 E CA 1.362 57.854 56.400 0.154 0.000 0.800 184 E CB -0.404 29.365 29.700 0.116 0.000 0.746 184 E HN 0.258 nan 8.360 nan 0.000 0.452 185 F N 0.811 120.757 119.950 -0.006 0.000 2.146 185 F HA -0.164 4.364 4.527 0.001 0.000 0.298 185 F C 2.000 177.805 175.800 0.007 0.000 1.096 185 F CA 1.075 59.053 58.000 -0.038 0.000 1.275 185 F CB -0.451 38.468 39.000 -0.136 0.000 1.008 185 F HN -0.121 nan 8.300 nan 0.000 0.480 186 V N 0.690 120.594 119.914 -0.016 0.000 2.332 186 V HA -0.332 3.789 4.120 0.001 0.000 0.248 186 V C 2.785 178.900 176.094 0.036 0.000 1.055 186 V CA 1.874 64.174 62.300 -0.001 0.000 1.038 186 V CB -1.770 30.187 31.823 0.223 0.000 0.651 186 V HN 0.468 nan 8.190 nan 0.000 0.450 187 A N -0.213 122.662 122.820 0.092 0.000 1.902 187 A HA -0.249 4.072 4.320 0.001 0.000 0.217 187 A C 2.299 179.897 177.584 0.023 0.000 1.181 187 A CA 2.054 54.132 52.037 0.068 0.000 0.623 187 A CB -0.458 18.590 19.000 0.079 0.000 0.818 187 A HN 0.560 nan 8.150 nan 0.000 0.443 188 K N -0.217 120.182 120.400 -0.001 0.000 2.063 188 K HA -0.143 4.177 4.320 0.001 0.000 0.208 188 K C 1.738 178.308 176.600 -0.049 0.000 1.048 188 K CA 1.451 57.732 56.287 -0.011 0.000 0.928 188 K CB -0.241 32.271 32.500 0.020 0.000 0.713 188 K HN 0.415 nan 8.250 nan 0.000 0.442 189 N N 1.110 119.720 118.700 -0.150 0.000 2.120 189 N HA -0.153 4.587 4.740 0.001 0.000 0.188 189 N C 1.750 177.270 175.510 0.018 0.000 1.024 189 N CA 0.870 53.869 53.050 -0.085 0.000 0.852 189 N CB -0.253 38.156 38.487 -0.131 0.000 1.003 189 N HN 0.065 nan 8.380 nan 0.000 0.424 190 L N 0.922 122.162 121.223 0.028 0.000 2.093 190 L HA 0.077 4.417 4.340 0.001 0.000 0.208 190 L C 1.952 178.847 176.870 0.040 0.000 1.085 190 L CA 1.297 56.169 54.840 0.052 0.000 0.755 190 L CB -0.657 41.439 42.059 0.061 0.000 0.904 190 L HN 0.104 nan 8.230 nan 0.000 0.435 191 A N -0.427 122.412 122.820 0.032 0.000 2.067 191 A HA 0.362 4.683 4.320 0.001 0.000 0.217 191 A C 1.602 179.206 177.584 0.033 0.000 1.156 191 A CA 0.622 52.677 52.037 0.030 0.000 0.683 191 A CB -0.959 18.058 19.000 0.028 0.000 0.808 191 A HN 0.493 nan 8.150 nan 0.000 0.455 192 A N 0.000 122.843 122.820 0.038 0.000 2.254 192 A HA 0.000 4.321 4.320 0.001 0.000 0.244 192 A CA 0.000 52.064 52.037 0.045 0.000 0.836 192 A CB 0.000 19.035 19.000 0.058 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486