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 1pca_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARTTSTFNYA TYHTLEEIYD FMDILVAEHP ALVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDSGIHS REWITQASGV WFAKKITENY GQNSSFTAIL DATA SEQUENCE DSMDIFLEIV TNPNGFAFTH SDNRLWRKTR SKASGSLcVG SDSNRNWDAG DATA SEQUENCE FGGAGASSSP cAETYHGKYP NSEVEVKSIT DFVKNNGNIK AFISIHSYSQ DATA SEQUENCE LLLYPYGYKT QSPADKSELN QIAKSAVAAL KSLYGTSYKY GSIITVIYQA DATA SEQUENCE SGGVIDWTYN QGIKYSFSFE LRDTGRRGFL LPASQIIPTA QETWLALLTI DATA SEQUENCE MEHTLNNS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.638 177.584 0.090 0.000 1.274 1 A CA 0.000 52.076 52.037 0.066 0.000 0.836 1 A CB 0.000 19.105 19.000 0.175 0.000 0.831 2 R N 0.824 121.362 120.500 0.063 0.000 2.265 2 R HA 0.138 4.479 4.340 0.000 0.000 0.194 2 R C 0.735 177.058 176.300 0.039 0.000 0.931 2 R CA 1.241 57.365 56.100 0.041 0.000 1.032 2 R CB 0.131 30.444 30.300 0.021 0.000 0.980 2 R HN 0.959 nan 8.270 nan 0.000 0.497 3 T N -2.301 112.294 114.554 0.069 0.000 2.906 3 T HA 0.207 4.557 4.350 0.000 0.000 0.295 3 T C 0.990 175.765 174.700 0.125 0.000 1.075 3 T CA -0.332 61.803 62.100 0.058 0.000 1.005 3 T CB 2.318 71.212 68.868 0.045 0.000 1.136 3 T HN 0.056 nan 8.240 nan 0.000 0.498 4 T N -1.120 113.491 114.554 0.095 0.000 3.055 4 T HA -0.009 4.342 4.350 0.000 0.000 0.265 4 T C 1.944 176.821 174.700 0.296 0.000 1.111 4 T CA 1.119 63.339 62.100 0.199 0.000 1.118 4 T CB -0.724 68.212 68.868 0.114 0.000 0.909 4 T HN 0.785 nan 8.240 nan 0.000 0.501 5 S N 1.539 117.355 115.700 0.193 0.000 2.522 5 S HA -0.014 4.456 4.470 0.000 0.000 0.227 5 S C 1.748 176.464 174.600 0.193 0.000 0.986 5 S CA 0.661 58.973 58.200 0.188 0.000 0.929 5 S CB -0.769 62.497 63.200 0.111 0.000 0.769 5 S HN 0.737 nan 8.310 nan 0.000 0.529 6 T N -1.869 112.793 114.554 0.180 0.000 3.084 6 T HA 0.384 4.735 4.350 0.000 0.000 0.270 6 T C -0.076 174.703 174.700 0.131 0.000 1.008 6 T CA -0.681 61.500 62.100 0.134 0.000 0.900 6 T CB -0.593 68.326 68.868 0.084 0.000 1.084 6 T HN 0.263 nan 8.240 nan 0.000 0.538 7 F N 3.356 123.283 119.950 -0.039 0.000 2.506 7 F HA 0.415 4.942 4.527 0.001 0.000 0.351 7 F C 0.495 176.087 175.800 -0.348 0.000 1.136 7 F CA -0.728 57.127 58.000 -0.243 0.000 1.298 7 F CB 0.555 39.323 39.000 -0.386 0.000 1.145 7 F HN 0.013 nan 8.300 nan 0.000 0.593 8 N N 4.776 123.197 118.700 -0.465 0.000 2.420 8 N HA 0.038 4.778 4.740 0.000 0.000 0.249 8 N C -0.180 175.251 175.510 -0.132 0.000 1.033 8 N CA 0.024 52.955 53.050 -0.198 0.000 0.944 8 N CB 0.216 38.612 38.487 -0.153 0.000 1.113 8 N HN 0.578 nan 8.380 nan 0.000 0.502 9 Y N 1.454 121.881 120.300 0.212 0.000 2.511 9 Y HA 0.225 4.775 4.550 0.001 0.000 0.279 9 Y C 1.603 177.540 175.900 0.061 0.000 1.157 9 Y CA 0.216 58.459 58.100 0.238 0.000 1.300 9 Y CB 0.422 39.062 38.460 0.301 0.000 1.052 9 Y HN 0.661 nan 8.280 nan 0.000 0.529 10 A N -0.567 122.307 122.820 0.089 0.000 2.708 10 A HA 0.418 4.738 4.320 0.000 0.000 0.293 10 A C 0.428 177.907 177.584 -0.175 0.000 1.303 10 A CA 0.196 52.207 52.037 -0.043 0.000 0.949 10 A CB -0.176 18.822 19.000 -0.004 0.000 1.121 10 A HN 0.113 nan 8.150 nan 0.000 0.542 11 T N -1.501 112.886 114.554 -0.279 0.000 2.868 11 T HA 0.535 4.885 4.350 0.000 0.000 0.306 11 T C -1.526 172.837 174.700 -0.563 0.000 1.224 11 T CA -0.373 61.486 62.100 -0.401 0.000 1.012 11 T CB 0.616 69.274 68.868 -0.350 0.000 1.221 11 T HN 0.153 nan 8.240 nan 0.000 0.499 12 Y N 2.866 123.029 120.300 -0.227 0.000 2.346 12 Y HA 0.444 4.994 4.550 0.000 0.000 0.330 12 Y C 1.262 176.896 175.900 -0.444 0.000 1.178 12 Y CA -0.120 57.869 58.100 -0.186 0.000 1.331 12 Y CB 0.557 39.079 38.460 0.104 0.000 1.253 12 Y HN 0.513 nan 8.280 nan 0.000 0.529 13 H N -0.330 118.809 119.070 0.115 0.000 2.710 13 H HA 0.365 4.921 4.556 0.000 0.000 0.361 13 H C -0.121 175.092 175.328 -0.193 0.000 1.175 13 H CA -0.668 55.365 56.048 -0.026 0.000 1.206 13 H CB 1.780 31.557 29.762 0.025 0.000 1.750 13 H HN 0.661 nan 8.280 nan 0.000 0.553 14 T N -1.155 113.282 114.554 -0.195 0.000 2.847 14 T HA 0.098 4.449 4.350 0.000 0.000 0.279 14 T C 1.580 176.148 174.700 -0.221 0.000 0.984 14 T CA -0.859 60.830 62.100 -0.685 0.000 0.988 14 T CB 0.829 69.392 68.868 -0.510 0.000 1.040 14 T HN 0.370 nan 8.240 nan 0.000 0.528 15 L N 0.335 121.396 121.223 -0.269 0.000 2.013 15 L HA -0.125 4.216 4.340 0.000 0.000 0.212 15 L C 2.452 179.201 176.870 -0.201 0.000 1.073 15 L CA 2.089 56.890 54.840 -0.065 0.000 0.753 15 L CB -1.078 40.896 42.059 -0.141 0.000 0.890 15 L HN 0.760 nan 8.230 nan 0.000 0.432 16 E N 0.125 120.229 120.200 -0.160 0.000 2.051 16 E HA -0.249 4.101 4.350 0.000 0.000 0.192 16 E C 2.001 178.630 176.600 0.048 0.000 0.991 16 E CA 1.355 57.723 56.400 -0.054 0.000 0.799 16 E CB -0.128 29.547 29.700 -0.042 0.000 0.748 16 E HN 0.635 nan 8.360 nan 0.000 0.449 17 E N 0.251 120.465 120.200 0.024 0.000 2.204 17 E HA -0.098 4.252 4.350 0.000 0.000 0.194 17 E C 2.155 178.862 176.600 0.180 0.000 0.989 17 E CA 0.488 56.919 56.400 0.051 0.000 0.824 17 E CB 0.012 29.682 29.700 -0.050 0.000 0.756 17 E HN 0.249 nan 8.360 nan 0.000 0.477 18 I N -0.202 120.492 120.570 0.207 0.000 2.333 18 I HA -0.203 3.967 4.170 0.000 0.000 0.246 18 I C 1.812 178.195 176.117 0.442 0.000 1.106 18 I CA 0.622 62.104 61.300 0.303 0.000 1.411 18 I CB -0.074 38.084 38.000 0.263 0.000 1.082 18 I HN 0.117 nan 8.210 nan 0.000 0.420 19 Y N 1.210 121.628 120.300 0.197 0.000 2.274 19 Y HA -0.254 4.297 4.550 0.000 0.000 0.290 19 Y C 2.192 178.165 175.900 0.122 0.000 1.145 19 Y CA 1.017 59.230 58.100 0.189 0.000 1.203 19 Y CB -0.902 37.687 38.460 0.214 0.000 0.984 19 Y HN 0.245 nan 8.280 nan 0.000 0.533 20 D N -0.856 119.717 120.400 0.289 0.000 2.117 20 D HA -0.219 4.422 4.640 0.000 0.000 0.197 20 D C 1.996 178.374 176.300 0.129 0.000 0.987 20 D CA 1.234 55.338 54.000 0.172 0.000 0.829 20 D CB -0.371 40.528 40.800 0.165 0.000 0.961 20 D HN 0.236 nan 8.370 nan 0.000 0.460 21 F N 0.592 120.560 119.950 0.029 0.000 2.134 21 F HA -0.138 4.389 4.527 0.000 0.000 0.299 21 F C 1.985 177.710 175.800 -0.126 0.000 1.097 21 F CA 1.242 59.154 58.000 -0.147 0.000 1.264 21 F CB -0.221 38.545 39.000 -0.389 0.000 1.001 21 F HN -0.074 nan 8.300 nan 0.000 0.479 22 M N 0.049 119.608 119.600 -0.068 0.000 2.149 22 M HA -0.224 4.257 4.480 0.000 0.000 0.261 22 M C 1.621 177.744 176.300 -0.294 0.000 1.064 22 M CA 1.830 56.998 55.300 -0.219 0.000 1.102 22 M CB -0.545 31.999 32.600 -0.094 0.000 1.369 22 M HN 0.065 nan 8.290 nan 0.000 0.408 23 D N 0.313 120.588 120.400 -0.208 0.000 2.194 23 D HA 0.007 4.648 4.640 0.000 0.000 0.204 23 D C 1.912 178.099 176.300 -0.187 0.000 0.964 23 D CA 1.076 54.964 54.000 -0.187 0.000 0.846 23 D CB -0.055 40.677 40.800 -0.113 0.000 0.962 23 D HN 0.366 nan 8.370 nan 0.000 0.490 24 I N 0.286 120.734 120.570 -0.203 0.000 2.546 24 I HA -0.180 3.990 4.170 0.000 0.000 0.255 24 I C 2.153 178.106 176.117 -0.273 0.000 1.163 24 I CA 0.318 61.498 61.300 -0.199 0.000 1.457 24 I CB 0.095 37.993 38.000 -0.170 0.000 1.092 24 I HN 0.000 nan 8.210 nan 0.000 0.434 25 L N 0.317 121.291 121.223 -0.414 0.000 2.095 25 L HA -0.080 4.260 4.340 0.000 0.000 0.204 25 L C 2.303 179.062 176.870 -0.185 0.000 1.080 25 L CA 1.589 56.218 54.840 -0.352 0.000 0.759 25 L CB -0.249 41.481 42.059 -0.549 0.000 0.914 25 L HN -0.075 nan 8.230 nan 0.000 0.439 26 V N -0.160 119.616 119.914 -0.230 0.000 2.626 26 V HA -0.183 3.937 4.120 0.000 0.000 0.252 26 V C 2.613 178.614 176.094 -0.154 0.000 1.067 26 V CA 1.327 63.514 62.300 -0.189 0.000 1.081 26 V CB -1.090 30.601 31.823 -0.221 0.000 0.686 26 V HN 0.547 nan 8.190 nan 0.000 0.468 27 A N -0.342 122.378 122.820 -0.166 0.000 1.970 27 A HA -0.113 4.207 4.320 0.000 0.000 0.216 27 A C 2.137 179.611 177.584 -0.183 0.000 1.170 27 A CA 1.150 53.097 52.037 -0.149 0.000 0.645 27 A CB -0.258 18.663 19.000 -0.132 0.000 0.816 27 A HN 0.582 nan 8.150 nan 0.000 0.447 28 E N -0.868 119.184 120.200 -0.246 0.000 2.285 28 E HA -0.045 4.305 4.350 0.000 0.000 0.194 28 E C -0.257 175.917 176.600 -0.709 0.000 0.997 28 E CA 0.598 56.733 56.400 -0.440 0.000 0.845 28 E CB 0.044 29.440 29.700 -0.506 0.000 0.782 28 E HN 0.654 nan 8.360 nan 0.000 0.491 29 H N -0.545 118.471 119.070 -0.090 0.000 2.490 29 H HA 0.124 4.680 4.556 0.001 0.000 0.230 29 H C -2.046 173.226 175.328 -0.092 0.000 1.417 29 H CA -1.448 54.559 56.048 -0.067 0.000 1.449 29 H CB 0.944 30.676 29.762 -0.049 0.000 1.649 29 H HN 0.092 nan 8.280 nan 0.000 0.519 30 P HA -0.035 nan 4.420 nan 0.000 0.226 30 P C 1.273 178.547 177.300 -0.044 0.000 1.153 30 P CA 0.732 63.797 63.100 -0.057 0.000 0.777 30 P CB 0.376 32.038 31.700 -0.064 0.000 0.794 31 A N -1.868 120.944 122.820 -0.013 0.000 2.275 31 A HA 0.173 4.494 4.320 0.000 0.000 0.212 31 A C 1.801 179.362 177.584 -0.040 0.000 1.201 31 A CA 0.395 52.422 52.037 -0.017 0.000 0.843 31 A CB -0.659 18.346 19.000 0.008 0.000 0.873 31 A HN 0.157 nan 8.150 nan 0.000 0.492 32 L N -2.022 119.175 121.223 -0.043 0.000 2.641 32 L HA 0.394 4.735 4.340 0.000 0.000 0.207 32 L C 0.404 177.184 176.870 -0.151 0.000 1.049 32 L CA 0.803 55.590 54.840 -0.088 0.000 0.866 32 L CB 0.907 42.931 42.059 -0.058 0.000 1.264 32 L HN 0.096 nan 8.230 nan 0.000 0.483 33 V N 0.229 120.021 119.914 -0.203 0.000 2.581 33 V HA 0.774 4.894 4.120 0.000 0.000 0.303 33 V C -0.777 175.116 176.094 -0.334 0.000 1.041 33 V CA -0.173 61.842 62.300 -0.475 0.000 0.907 33 V CB 1.885 33.270 31.823 -0.730 0.000 0.994 33 V HN 0.334 nan 8.190 nan 0.000 0.442 34 S N 5.268 120.755 115.700 -0.354 0.000 2.570 34 S HA 0.565 5.035 4.470 0.000 0.000 0.286 34 S C -0.959 173.501 174.600 -0.233 0.000 1.099 34 S CA -0.846 57.221 58.200 -0.220 0.000 0.913 34 S CB 1.825 64.952 63.200 -0.122 0.000 1.085 34 S HN 0.801 nan 8.310 nan 0.000 0.480 35 K N 1.972 122.247 120.400 -0.207 0.000 2.404 35 K HA 0.413 4.733 4.320 0.000 0.000 0.257 35 K C -1.573 174.942 176.600 -0.142 0.000 1.026 35 K CA -0.594 55.546 56.287 -0.244 0.000 0.951 35 K CB 0.288 32.546 32.500 -0.404 0.000 1.203 35 K HN 0.406 nan 8.250 nan 0.000 0.446 36 L N 3.543 124.757 121.223 -0.015 0.000 2.290 36 L HA 0.217 4.557 4.340 0.000 0.000 0.284 36 L C 0.079 177.062 176.870 0.188 0.000 1.078 36 L CA 0.237 55.142 54.840 0.108 0.000 0.815 36 L CB 1.420 43.599 42.059 0.202 0.000 1.162 36 L HN 0.565 nan 8.230 nan 0.000 0.435 37 Q N 4.615 124.556 119.800 0.236 0.000 2.360 37 Q HA 0.274 4.615 4.340 0.000 0.000 0.254 37 Q C 0.477 176.585 176.000 0.178 0.000 0.975 37 Q CA -0.272 55.702 55.803 0.284 0.000 0.912 37 Q CB 0.804 29.716 28.738 0.289 0.000 1.212 37 Q HN 0.746 nan 8.270 nan 0.000 0.452 38 I N 1.179 121.839 120.570 0.150 0.000 3.891 38 I HA 0.511 4.681 4.170 0.000 0.000 0.331 38 I C 0.102 176.285 176.117 0.109 0.000 1.406 38 I CA 0.500 61.897 61.300 0.163 0.000 1.139 38 I CB -0.397 37.719 38.000 0.193 0.000 1.056 38 I HN 0.650 nan 8.210 nan 0.000 0.399 39 G N 1.404 110.242 108.800 0.063 0.000 2.343 39 G HA2 0.290 4.250 3.960 0.000 0.000 0.289 39 G HA3 0.290 4.250 3.960 0.000 0.000 0.289 39 G C -1.602 173.298 174.900 -0.001 0.000 1.295 39 G CA -1.050 44.073 45.100 0.039 0.000 0.869 39 G HN 0.273 nan 8.290 nan 0.000 0.522 40 R N -0.162 120.343 120.500 0.008 0.000 2.621 40 R HA 0.664 5.004 4.340 0.000 0.000 0.284 40 R C 0.693 177.008 176.300 0.024 0.000 0.998 40 R CA -0.135 55.964 56.100 -0.003 0.000 0.895 40 R CB 2.054 32.349 30.300 -0.007 0.000 1.195 40 R HN 0.966 nan 8.270 nan 0.000 0.450 41 S N 1.379 117.105 115.700 0.044 0.000 2.640 41 S HA 0.005 4.475 4.470 0.000 0.000 0.262 41 S C 1.068 175.731 174.600 0.104 0.000 1.232 41 S CA -0.361 57.893 58.200 0.090 0.000 0.988 41 S CB 0.227 63.495 63.200 0.114 0.000 1.034 41 S HN 0.700 nan 8.310 nan 0.000 0.569 42 Y N 1.097 121.411 120.300 0.022 0.000 2.181 42 Y HA -0.040 4.511 4.550 0.000 0.000 0.288 42 Y C 1.985 177.891 175.900 0.011 0.000 1.146 42 Y CA 2.019 60.128 58.100 0.014 0.000 1.164 42 Y CB -0.263 38.205 38.460 0.013 0.000 0.982 42 Y HN 0.762 nan 8.280 nan 0.000 0.515 43 E N -0.637 119.666 120.200 0.171 0.000 2.368 43 E HA 0.189 4.540 4.350 0.000 0.000 0.188 43 E C 1.182 177.800 176.600 0.029 0.000 1.061 43 E CA 0.419 56.867 56.400 0.078 0.000 0.933 43 E CB -0.136 29.633 29.700 0.114 0.000 1.091 43 E HN 0.612 nan 8.360 nan 0.000 0.458 44 G N 2.205 111.011 108.800 0.010 0.000 2.162 44 G HA2 -0.344 3.617 3.960 0.000 0.000 0.260 44 G HA3 -0.344 3.617 3.960 0.000 0.000 0.260 44 G C 0.202 175.113 174.900 0.018 0.000 0.976 44 G CA -0.122 44.975 45.100 -0.004 0.000 0.655 44 G HN 0.228 nan 8.290 nan 0.000 0.533 45 R N 1.040 121.566 120.500 0.043 0.000 2.490 45 R HA 0.417 4.758 4.340 0.000 0.000 0.280 45 R C -2.257 174.047 176.300 0.006 0.000 1.077 45 R CA -1.410 54.723 56.100 0.055 0.000 1.065 45 R CB 0.649 31.006 30.300 0.095 0.000 1.003 45 R HN 0.161 nan 8.270 nan 0.000 0.470 46 P HA 0.114 nan 4.420 nan 0.000 0.275 46 P C -0.471 176.598 177.300 -0.385 0.000 1.227 46 P CA 0.100 63.028 63.100 -0.287 0.000 0.781 46 P CB 0.649 32.023 31.700 -0.544 0.000 0.906 47 I N 3.656 124.056 120.570 -0.284 0.000 2.312 47 I HA 0.251 4.421 4.170 0.000 0.000 0.290 47 I C -0.168 175.852 176.117 -0.162 0.000 1.008 47 I CA -0.659 60.543 61.300 -0.163 0.000 1.226 47 I CB 0.319 38.319 38.000 0.000 0.000 1.371 47 I HN 0.247 nan 8.210 nan 0.000 0.468 48 Y N 5.205 125.474 120.300 -0.052 0.000 2.446 48 Y HA 0.615 5.165 4.550 0.000 0.000 0.338 48 Y C 0.068 175.918 175.900 -0.083 0.000 1.055 48 Y CA -1.150 56.879 58.100 -0.117 0.000 1.101 48 Y CB 1.870 40.163 38.460 -0.277 0.000 1.221 48 Y HN 0.135 nan 8.280 nan 0.000 0.460 49 V N 4.282 124.260 119.914 0.106 0.000 2.656 49 V HA 0.419 4.540 4.120 0.000 0.000 0.307 49 V C -0.452 175.635 176.094 -0.013 0.000 1.051 49 V CA -1.088 61.203 62.300 -0.014 0.000 0.893 49 V CB 2.103 33.876 31.823 -0.082 0.000 0.999 49 V HN 0.555 nan 8.190 nan 0.000 0.426 50 L N 4.017 125.217 121.223 -0.039 0.000 2.292 50 L HA 0.541 4.881 4.340 0.000 0.000 0.284 50 L C 0.071 176.865 176.870 -0.128 0.000 1.065 50 L CA -0.337 54.406 54.840 -0.161 0.000 0.806 50 L CB 1.275 43.210 42.059 -0.206 0.000 1.175 50 L HN 0.621 nan 8.230 nan 0.000 0.431 51 K N 3.473 123.729 120.400 -0.239 0.000 2.265 51 K HA 0.446 4.766 4.320 0.000 0.000 0.267 51 K C -1.426 174.920 176.600 -0.424 0.000 0.994 51 K CA -0.336 55.817 56.287 -0.222 0.000 0.860 51 K CB 0.741 33.227 32.500 -0.024 0.000 1.099 51 K HN 0.220 nan 8.250 nan 0.000 0.448 52 F N 2.645 122.458 119.950 -0.229 0.000 2.388 52 F HA 0.410 4.937 4.527 0.000 0.000 0.358 52 F C 0.273 175.934 175.800 -0.232 0.000 1.122 52 F CA -0.369 57.518 58.000 -0.188 0.000 1.056 52 F CB 1.971 40.898 39.000 -0.122 0.000 1.155 52 F HN 0.463 nan 8.300 nan 0.000 0.461 53 S N 0.755 116.404 115.700 -0.086 0.000 2.537 53 S HA 0.461 4.931 4.470 0.000 0.000 0.271 53 S C 0.091 174.605 174.600 -0.143 0.000 1.148 53 S CA -0.399 57.727 58.200 -0.123 0.000 0.868 53 S CB 1.339 64.475 63.200 -0.106 0.000 1.115 53 S HN 0.698 nan 8.310 nan 0.000 0.461 54 T N 0.267 114.741 114.554 -0.133 0.000 3.174 54 T HA 0.647 4.997 4.350 0.000 0.000 0.269 54 T C 0.898 175.572 174.700 -0.044 0.000 1.017 54 T CA 0.443 62.478 62.100 -0.108 0.000 0.899 54 T CB -0.163 68.643 68.868 -0.103 0.000 1.077 54 T HN 1.605 nan 8.240 nan 0.000 0.552 55 G N -0.555 108.221 108.800 -0.039 0.000 2.315 55 G HA2 0.484 4.444 3.960 0.000 0.000 0.296 55 G HA3 0.484 4.444 3.960 0.000 0.000 0.296 55 G C -0.057 174.841 174.900 -0.003 0.000 1.289 55 G CA -0.199 44.892 45.100 -0.014 0.000 0.996 55 G HN 1.776 nan 8.290 nan 0.000 0.487 56 G N -1.830 106.974 108.800 0.007 0.000 2.661 56 G HA2 0.453 4.413 3.960 0.000 0.000 0.685 56 G HA3 0.453 4.413 3.960 0.000 0.000 0.685 56 G C -0.116 174.799 174.900 0.025 0.000 1.298 56 G CA 0.804 45.913 45.100 0.016 0.000 0.855 56 G HN 2.245 nan 8.290 nan 0.000 0.560 57 S N -0.074 115.644 115.700 0.030 0.000 2.605 57 S HA 0.585 5.055 4.470 0.000 0.000 0.308 57 S C 0.676 175.303 174.600 0.046 0.000 1.113 57 S CA 0.453 58.675 58.200 0.037 0.000 1.049 57 S CB 0.252 63.468 63.200 0.028 0.000 1.001 57 S HN 1.389 nan 8.310 nan 0.000 0.480 58 N N 2.616 121.355 118.700 0.065 0.000 2.689 58 N HA -0.172 4.568 4.740 0.000 0.000 0.263 58 N C -0.450 175.111 175.510 0.086 0.000 0.987 58 N CA 0.343 53.444 53.050 0.086 0.000 0.782 58 N CB -0.412 38.114 38.487 0.065 0.000 0.903 58 N HN 0.609 nan 8.380 nan 0.000 0.547 59 R N 1.272 121.822 120.500 0.084 0.000 2.537 59 R HA 0.107 4.447 4.340 0.000 0.000 0.280 59 R C -1.857 174.511 176.300 0.113 0.000 1.058 59 R CA -0.880 55.265 56.100 0.075 0.000 1.057 59 R CB 0.325 30.653 30.300 0.046 0.000 0.973 59 R HN 0.180 nan 8.270 nan 0.000 0.438 60 P HA -0.175 nan 4.420 nan 0.000 0.257 60 P C -1.187 176.214 177.300 0.168 0.000 1.144 60 P CA 0.638 63.818 63.100 0.134 0.000 0.761 60 P CB 0.438 32.200 31.700 0.103 0.000 0.734 61 A N 4.394 127.367 122.820 0.255 0.000 2.350 61 A HA 0.797 5.118 4.320 0.000 0.000 0.318 61 A C -0.450 177.344 177.584 0.349 0.000 1.132 61 A CA -0.903 51.324 52.037 0.317 0.000 0.811 61 A CB 1.297 20.655 19.000 0.597 0.000 1.313 61 A HN 0.478 nan 8.150 nan 0.000 0.454 62 I N 1.243 122.014 120.570 0.335 0.000 2.439 62 I HA 0.220 4.390 4.170 0.000 0.000 0.283 62 I C -0.966 175.384 176.117 0.389 0.000 1.023 62 I CA -0.201 61.293 61.300 0.323 0.000 1.100 62 I CB 1.235 39.348 38.000 0.189 0.000 1.238 62 I HN 0.747 nan 8.210 nan 0.000 0.445 63 W N 8.890 130.308 121.300 0.197 0.000 2.351 63 W HA 0.594 5.255 4.660 0.001 0.000 0.311 63 W C -1.547 174.914 176.519 -0.097 0.000 1.168 63 W CA -0.543 56.827 57.345 0.041 0.000 1.200 63 W CB 1.164 30.490 29.460 -0.223 0.000 1.221 63 W HN 0.300 nan 8.180 nan 0.000 0.519 64 I N 5.697 126.047 120.570 -0.366 0.000 2.436 64 I HA 0.181 4.352 4.170 0.000 0.000 0.289 64 I C -0.596 175.206 176.117 -0.524 0.000 1.010 64 I CA -0.599 60.539 61.300 -0.269 0.000 1.098 64 I CB 1.928 39.858 38.000 -0.117 0.000 1.266 64 I HN 0.343 nan 8.210 nan 0.000 0.434 65 D N 3.776 124.057 120.400 -0.199 0.000 2.350 65 D HA 0.756 5.396 4.640 0.000 0.000 0.238 65 D C -0.708 175.615 176.300 0.038 0.000 0.989 65 D CA -0.622 53.329 54.000 -0.083 0.000 0.921 65 D CB 1.964 42.888 40.800 0.207 0.000 1.297 65 D HN 0.500 nan 8.370 nan 0.000 0.490 66 S N -0.869 114.850 115.700 0.031 0.000 2.569 66 S HA 0.634 5.104 4.470 0.000 0.000 0.280 66 S C 0.647 175.249 174.600 0.002 0.000 1.111 66 S CA -0.496 57.724 58.200 0.035 0.000 0.887 66 S CB 1.220 64.460 63.200 0.066 0.000 1.095 66 S HN 1.613 nan 8.310 nan 0.000 0.476 67 G N 1.126 109.920 108.800 -0.010 0.000 2.225 67 G HA2 -0.215 3.745 3.960 0.000 0.000 0.264 67 G HA3 -0.215 3.745 3.960 0.000 0.000 0.264 67 G C 0.295 175.217 174.900 0.036 0.000 1.060 67 G CA 0.252 45.356 45.100 0.006 0.000 0.833 67 G HN 1.102 nan 8.290 nan 0.000 0.498 68 I N -0.925 119.627 120.570 -0.029 0.000 2.761 68 I HA 0.109 4.280 4.170 0.000 0.000 0.261 68 I C 0.842 176.975 176.117 0.026 0.000 1.198 68 I CA 0.572 61.868 61.300 -0.006 0.000 1.482 68 I CB 0.160 38.133 38.000 -0.045 0.000 1.100 68 I HN 0.429 nan 8.210 nan 0.000 0.445 69 H N -0.536 118.601 119.070 0.112 0.000 2.638 69 H HA 0.182 4.738 4.556 0.000 0.000 0.317 69 H C 1.355 176.767 175.328 0.139 0.000 1.006 69 H CA -0.207 55.914 56.048 0.122 0.000 1.222 69 H CB 1.309 31.151 29.762 0.134 0.000 1.419 69 H HN 0.102 nan 8.280 nan 0.000 0.489 70 S N 3.470 119.375 115.700 0.341 0.000 2.399 70 S HA -0.246 4.224 4.470 0.000 0.000 0.231 70 S C 2.020 176.903 174.600 0.471 0.000 1.022 70 S CA 0.926 59.392 58.200 0.444 0.000 0.983 70 S CB -0.092 63.432 63.200 0.540 0.000 0.803 70 S HN 0.728 nan 8.310 nan 0.000 0.480 71 R N 1.976 122.586 120.500 0.184 0.000 2.285 71 R HA 0.015 4.355 4.340 0.000 0.000 0.213 71 R C 0.179 176.454 176.300 -0.043 0.000 1.068 71 R CA 1.159 57.220 56.100 -0.065 0.000 1.004 71 R CB -0.671 29.363 30.300 -0.444 0.000 0.873 71 R HN 0.475 nan 8.270 nan 0.000 0.467 72 E N 0.984 121.286 120.200 0.170 0.000 2.594 72 E HA -0.031 4.319 4.350 0.000 0.000 0.300 72 E C -0.181 176.689 176.600 0.451 0.000 1.568 72 E CA -0.485 56.112 56.400 0.328 0.000 1.811 72 E CB -0.122 29.789 29.700 0.352 0.000 1.458 72 E HN 0.360 nan 8.360 nan 0.000 0.470 73 W N 0.199 121.577 121.300 0.130 0.000 2.424 73 W HA -0.152 4.508 4.660 0.000 0.000 0.264 73 W C 1.716 178.398 176.519 0.272 0.000 1.229 73 W CA 0.114 57.530 57.345 0.118 0.000 1.208 73 W CB -0.432 28.851 29.460 -0.295 0.000 1.127 73 W HN 0.384 nan 8.180 nan 0.000 0.588 74 I N 0.980 121.853 120.570 0.504 0.000 2.756 74 I HA -0.224 3.946 4.170 0.000 0.000 0.262 74 I C 2.466 178.747 176.117 0.273 0.000 1.225 74 I CA 2.126 63.683 61.300 0.430 0.000 1.472 74 I CB -0.671 37.535 38.000 0.344 0.000 1.094 74 I HN -0.009 nan 8.210 nan 0.000 0.454 75 T N -2.597 112.112 114.554 0.258 0.000 2.851 75 T HA -0.114 4.237 4.350 0.000 0.000 0.262 75 T C 1.775 176.524 174.700 0.081 0.000 1.043 75 T CA 0.960 63.160 62.100 0.166 0.000 1.140 75 T CB -0.373 68.593 68.868 0.163 0.000 0.872 75 T HN 0.308 nan 8.240 nan 0.000 0.446 76 Q N 1.503 121.339 119.800 0.060 0.000 2.172 76 Q HA 0.366 4.706 4.340 0.000 0.000 0.200 76 Q C 2.620 178.624 176.000 0.006 0.000 0.964 76 Q CA 1.434 57.203 55.803 -0.056 0.000 0.855 76 Q CB -0.676 27.868 28.738 -0.324 0.000 0.918 76 Q HN 0.716 nan 8.270 nan 0.000 0.444 77 A N -0.099 122.784 122.820 0.104 0.000 1.898 77 A HA -0.142 4.178 4.320 0.000 0.000 0.216 77 A C 2.202 179.768 177.584 -0.029 0.000 1.181 77 A CA 1.675 53.779 52.037 0.113 0.000 0.620 77 A CB -0.480 18.642 19.000 0.203 0.000 0.819 77 A HN 0.285 nan 8.150 nan 0.000 0.442 78 S N -0.437 115.181 115.700 -0.136 0.000 2.406 78 S HA 0.018 4.488 4.470 0.000 0.000 0.228 78 S C 2.051 176.161 174.600 -0.816 0.000 1.020 78 S CA 0.794 58.679 58.200 -0.524 0.000 0.965 78 S CB -0.489 62.400 63.200 -0.517 0.000 0.798 78 S HN 0.745 nan 8.310 nan 0.000 0.488 79 G N 1.411 110.012 108.800 -0.332 0.000 2.442 79 G HA2 -0.158 3.802 3.960 0.000 0.000 0.219 79 G HA3 -0.158 3.802 3.960 0.000 0.000 0.219 79 G C 1.374 176.251 174.900 -0.039 0.000 1.141 79 G CA 0.978 46.034 45.100 -0.074 0.000 0.763 79 G HN 0.434 nan 8.290 nan 0.000 0.554 80 V N -0.869 118.988 119.914 -0.095 0.000 2.548 80 V HA -0.077 4.044 4.120 0.000 0.000 0.249 80 V C 2.165 178.182 176.094 -0.128 0.000 1.055 80 V CA 1.499 63.686 62.300 -0.188 0.000 1.065 80 V CB -0.443 31.174 31.823 -0.343 0.000 0.681 80 V HN 0.641 nan 8.190 nan 0.000 0.462 81 W N 0.166 121.279 121.300 -0.310 0.000 2.418 81 W HA -0.104 4.556 4.660 0.000 0.000 0.292 81 W C 2.068 178.365 176.519 -0.369 0.000 1.213 81 W CA 1.089 58.191 57.345 -0.406 0.000 1.283 81 W CB -0.200 29.003 29.460 -0.427 0.000 1.119 81 W HN 0.243 nan 8.180 nan 0.000 0.542 82 F N 0.833 120.806 119.950 0.038 0.000 2.171 82 F HA -0.113 4.414 4.527 0.001 0.000 0.300 82 F C 2.512 178.021 175.800 -0.484 0.000 1.090 82 F CA 1.393 59.231 58.000 -0.271 0.000 1.293 82 F CB -1.730 37.264 39.000 -0.009 0.000 1.013 82 F HN -0.006 nan 8.300 nan 0.000 0.486 83 A N -0.490 122.316 122.820 -0.022 0.000 1.969 83 A HA -0.171 4.150 4.320 0.000 0.000 0.218 83 A C 2.190 179.751 177.584 -0.039 0.000 1.169 83 A CA 1.578 53.641 52.037 0.042 0.000 0.635 83 A CB -0.531 18.715 19.000 0.410 0.000 0.810 83 A HN 0.189 nan 8.150 nan 0.000 0.445 84 K N 0.474 120.811 120.400 -0.105 0.000 2.097 84 K HA -0.057 4.264 4.320 0.000 0.000 0.205 84 K C 1.973 178.247 176.600 -0.543 0.000 1.050 84 K CA 1.533 57.664 56.287 -0.260 0.000 0.938 84 K CB -0.218 32.029 32.500 -0.421 0.000 0.718 84 K HN 0.302 nan 8.250 nan 0.000 0.442 85 K N 0.457 120.346 120.400 -0.850 0.000 2.057 85 K HA -0.043 4.277 4.320 0.000 0.000 0.206 85 K C 2.067 178.131 176.600 -0.893 0.000 1.050 85 K CA 1.474 57.098 56.287 -1.104 0.000 0.935 85 K CB -0.234 31.250 32.500 -1.694 0.000 0.715 85 K HN 0.215 nan 8.250 nan 0.000 0.439 86 I N 0.888 120.953 120.570 -0.843 0.000 2.226 86 I HA -0.257 3.913 4.170 0.000 0.000 0.245 86 I C 2.261 178.225 176.117 -0.254 0.000 1.100 86 I CA 1.779 62.701 61.300 -0.630 0.000 1.374 86 I CB -0.639 36.942 38.000 -0.698 0.000 1.057 86 I HN 0.247 nan 8.210 nan 0.000 0.413 87 T N -2.636 111.741 114.554 -0.295 0.000 3.113 87 T HA -0.053 4.297 4.350 0.000 0.000 0.263 87 T C 1.490 176.008 174.700 -0.302 0.000 1.143 87 T CA 0.778 62.684 62.100 -0.324 0.000 1.090 87 T CB -0.093 68.385 68.868 -0.649 0.000 0.922 87 T HN 0.398 nan 8.240 nan 0.000 0.521 88 E N 0.635 120.665 120.200 -0.283 0.000 2.127 88 E HA 0.075 4.425 4.350 0.000 0.000 0.191 88 E C 1.532 178.063 176.600 -0.115 0.000 0.964 88 E CA 0.295 56.567 56.400 -0.213 0.000 0.832 88 E CB 0.175 29.704 29.700 -0.285 0.000 0.790 88 E HN 0.368 nan 8.360 nan 0.000 0.465 89 N N -0.468 118.160 118.700 -0.121 0.000 2.373 89 N HA -0.041 4.699 4.740 0.000 0.000 0.181 89 N C -0.442 175.236 175.510 0.280 0.000 1.082 89 N CA 0.059 53.122 53.050 0.022 0.000 0.885 89 N CB 0.102 38.542 38.487 -0.077 0.000 0.977 89 N HN 0.097 nan 8.380 nan 0.000 0.462 90 Y N 0.972 121.419 120.300 0.244 0.000 2.650 90 Y HA 0.281 4.831 4.550 0.000 0.000 0.331 90 Y C 1.559 177.508 175.900 0.082 0.000 1.165 90 Y CA 0.779 59.008 58.100 0.215 0.000 1.473 90 Y CB -0.171 38.373 38.460 0.140 0.000 1.224 90 Y HN 0.304 nan 8.280 nan 0.000 0.533 91 G N 4.083 112.548 108.800 -0.559 0.000 2.268 91 G HA2 -0.325 3.635 3.960 0.000 0.000 0.240 91 G HA3 -0.325 3.635 3.960 0.000 0.000 0.240 91 G C 0.884 175.677 174.900 -0.177 0.000 1.010 91 G CA 0.658 45.489 45.100 -0.450 0.000 0.618 91 G HN 0.591 nan 8.290 nan 0.000 0.516 92 Q N -0.421 119.332 119.800 -0.078 0.000 2.402 92 Q HA 0.224 4.564 4.340 0.000 0.000 0.231 92 Q C 0.903 176.900 176.000 -0.004 0.000 0.888 92 Q CA 0.140 55.922 55.803 -0.034 0.000 0.938 92 Q CB 0.520 29.248 28.738 -0.018 0.000 1.086 92 Q HN 0.472 nan 8.270 nan 0.000 0.543 93 N N 0.601 119.325 118.700 0.041 0.000 2.546 93 N HA 0.062 4.802 4.740 0.000 0.000 0.238 93 N C 0.244 175.789 175.510 0.057 0.000 0.984 93 N CA -0.060 53.038 53.050 0.081 0.000 0.935 93 N CB 0.941 39.533 38.487 0.175 0.000 1.122 93 N HN 0.055 nan 8.380 nan 0.000 0.510 94 S N 2.093 117.799 115.700 0.010 0.000 2.381 94 S HA -0.257 4.213 4.470 0.000 0.000 0.230 94 S C 1.900 176.495 174.600 -0.008 0.000 1.052 94 S CA 1.695 59.883 58.200 -0.019 0.000 1.068 94 S CB -0.409 62.782 63.200 -0.015 0.000 0.918 94 S HN 0.636 nan 8.310 nan 0.000 0.448 95 S N 0.637 116.354 115.700 0.029 0.000 2.355 95 S HA -0.048 4.422 4.470 0.000 0.000 0.222 95 S C 1.536 176.168 174.600 0.053 0.000 1.031 95 S CA 1.061 59.280 58.200 0.031 0.000 0.993 95 S CB -0.534 62.692 63.200 0.043 0.000 0.859 95 S HN 0.527 nan 8.310 nan 0.000 0.453 96 F N 2.144 122.102 119.950 0.013 0.000 2.367 96 F HA 0.096 4.624 4.527 0.000 0.000 0.298 96 F C 2.200 178.050 175.800 0.084 0.000 1.094 96 F CA 1.591 59.622 58.000 0.051 0.000 1.409 96 F CB -0.862 38.212 39.000 0.124 0.000 1.064 96 F HN 0.156 nan 8.300 nan 0.000 0.528 97 T N 0.505 114.974 114.554 -0.141 0.000 2.788 97 T HA -0.129 4.222 4.350 0.000 0.000 0.268 97 T C 2.234 176.844 174.700 -0.149 0.000 1.044 97 T CA 1.302 63.279 62.100 -0.205 0.000 1.139 97 T CB -0.666 68.043 68.868 -0.265 0.000 0.867 97 T HN 0.345 nan 8.240 nan 0.000 0.454 98 A N 0.808 123.551 122.820 -0.129 0.000 2.015 98 A HA 0.047 4.367 4.320 0.000 0.000 0.219 98 A C 2.196 179.706 177.584 -0.122 0.000 1.163 98 A CA 0.906 52.887 52.037 -0.093 0.000 0.646 98 A CB -0.653 18.308 19.000 -0.065 0.000 0.806 98 A HN 0.549 nan 8.150 nan 0.000 0.448 99 I N -0.928 119.511 120.570 -0.218 0.000 2.233 99 I HA -0.165 4.005 4.170 0.000 0.000 0.243 99 I C 2.274 178.260 176.117 -0.218 0.000 1.093 99 I CA 0.925 62.099 61.300 -0.210 0.000 1.380 99 I CB -0.259 37.594 38.000 -0.245 0.000 1.067 99 I HN 0.242 nan 8.210 nan 0.000 0.413 100 L N 0.427 121.440 121.223 -0.349 0.000 2.291 100 L HA -0.155 4.185 4.340 0.000 0.000 0.214 100 L C 1.705 178.517 176.870 -0.097 0.000 1.120 100 L CA 0.904 55.598 54.840 -0.244 0.000 0.799 100 L CB -0.430 41.419 42.059 -0.350 0.000 0.925 100 L HN 0.259 nan 8.230 nan 0.000 0.446 101 D N -1.069 119.320 120.400 -0.018 0.000 2.264 101 D HA -0.118 4.522 4.640 0.000 0.000 0.208 101 D C 2.076 178.368 176.300 -0.014 0.000 0.966 101 D CA 0.911 54.922 54.000 0.018 0.000 0.864 101 D CB 0.380 41.195 40.800 0.025 0.000 0.933 101 D HN 0.092 nan 8.370 nan 0.000 0.499 102 S N -1.260 114.420 115.700 -0.035 0.000 2.524 102 S HA 0.273 4.743 4.470 0.000 0.000 0.222 102 S C 0.669 175.262 174.600 -0.010 0.000 1.040 102 S CA -0.104 58.085 58.200 -0.018 0.000 0.915 102 S CB 1.062 64.252 63.200 -0.016 0.000 0.831 102 S HN 0.062 nan 8.310 nan 0.000 0.492 103 M N 0.974 120.557 119.600 -0.028 0.000 2.658 103 M HA 0.442 4.923 4.480 0.000 0.000 0.295 103 M C -1.768 174.510 176.300 -0.036 0.000 1.248 103 M CA -0.841 54.456 55.300 -0.006 0.000 0.843 103 M CB 1.811 34.419 32.600 0.013 0.000 1.749 103 M HN -0.158 nan 8.290 nan 0.000 0.464 104 D N 1.561 121.945 120.400 -0.026 0.000 2.193 104 D HA 0.600 5.240 4.640 0.000 0.000 0.249 104 D C -0.928 175.302 176.300 -0.118 0.000 1.034 104 D CA -0.012 53.912 54.000 -0.125 0.000 0.902 104 D CB 1.477 42.145 40.800 -0.219 0.000 1.182 104 D HN 0.371 nan 8.370 nan 0.000 0.436 105 I N 1.867 122.345 120.570 -0.153 0.000 2.418 105 I HA 0.266 4.437 4.170 0.000 0.000 0.287 105 I C -0.718 175.322 176.117 -0.130 0.000 1.008 105 I CA -0.757 60.518 61.300 -0.042 0.000 1.104 105 I CB 0.958 38.990 38.000 0.053 0.000 1.264 105 I HN 0.057 nan 8.210 nan 0.000 0.438 106 F N 6.988 127.028 119.950 0.149 0.000 2.404 106 F HA 0.478 5.005 4.527 0.000 0.000 0.354 106 F C -0.213 175.403 175.800 -0.307 0.000 1.122 106 F CA -0.689 57.307 58.000 -0.008 0.000 1.080 106 F CB 1.381 40.428 39.000 0.079 0.000 1.131 106 F HN 0.240 nan 8.300 nan 0.000 0.471 107 L N 4.084 125.273 121.223 -0.057 0.000 2.372 107 L HA 0.430 4.770 4.340 0.000 0.000 0.273 107 L C -0.649 176.095 176.870 -0.210 0.000 0.989 107 L CA -0.356 54.397 54.840 -0.145 0.000 0.841 107 L CB 1.459 43.606 42.059 0.146 0.000 1.225 107 L HN 0.617 nan 8.230 nan 0.000 0.414 108 E N 4.701 124.648 120.200 -0.420 0.000 2.055 108 E HA 0.265 4.615 4.350 0.000 0.000 0.274 108 E C 0.427 176.988 176.600 -0.065 0.000 0.949 108 E CA -0.195 56.066 56.400 -0.231 0.000 0.775 108 E CB 0.797 30.341 29.700 -0.260 0.000 1.097 108 E HN 0.816 nan 8.360 nan 0.000 0.404 109 I N 3.212 123.795 120.570 0.022 0.000 2.277 109 I HA -0.068 4.102 4.170 0.000 0.000 0.243 109 I C 0.557 176.673 176.117 -0.003 0.000 1.094 109 I CA 0.498 61.820 61.300 0.037 0.000 1.393 109 I CB 0.358 38.409 38.000 0.085 0.000 1.078 109 I HN 0.302 nan 8.210 nan 0.000 0.417 110 V N 1.713 121.658 119.914 0.052 0.000 2.239 110 V HA 0.115 4.235 4.120 0.000 0.000 0.267 110 V C 0.879 177.025 176.094 0.087 0.000 1.056 110 V CA 0.053 62.350 62.300 -0.006 0.000 0.830 110 V CB 0.515 32.366 31.823 0.046 0.000 1.090 110 V HN 0.255 nan 8.190 nan 0.000 0.459 111 T N 1.622 116.220 114.554 0.074 0.000 3.055 111 T HA -0.034 4.316 4.350 0.000 0.000 0.265 111 T C 0.964 175.756 174.700 0.153 0.000 1.111 111 T CA 0.962 63.143 62.100 0.135 0.000 1.118 111 T CB -0.213 68.749 68.868 0.156 0.000 0.909 111 T HN 0.639 nan 8.240 nan 0.000 0.501 112 N N 1.147 119.937 118.700 0.150 0.000 2.841 112 N HA 0.160 4.901 4.740 0.000 0.000 0.257 112 N C -2.195 173.458 175.510 0.238 0.000 1.396 112 N CA -1.930 51.237 53.050 0.196 0.000 0.823 112 N CB 1.413 40.034 38.487 0.223 0.000 1.162 112 N HN -0.034 nan 8.380 nan 0.000 0.503 113 P HA -0.104 nan 4.420 nan 0.000 0.217 113 P C 0.356 177.806 177.300 0.251 0.000 1.150 113 P CA 1.241 64.486 63.100 0.241 0.000 0.832 113 P CB 0.297 32.118 31.700 0.201 0.000 0.787 114 N N -0.081 118.746 118.700 0.212 0.000 2.106 114 N HA -0.087 4.653 4.740 0.000 0.000 0.188 114 N C 2.223 177.865 175.510 0.219 0.000 1.029 114 N CA 1.026 54.180 53.050 0.173 0.000 0.848 114 N CB -0.717 37.847 38.487 0.128 0.000 1.007 114 N HN 0.125 nan 8.380 nan 0.000 0.423 115 G N 1.038 110.020 108.800 0.303 0.000 2.446 115 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 115 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 115 G C 1.256 176.479 174.900 0.537 0.000 1.168 115 G CA 0.460 45.850 45.100 0.483 0.000 0.771 115 G HN 0.249 nan 8.290 nan 0.000 0.551 116 F N 2.484 122.615 119.950 0.301 0.000 2.171 116 F HA 0.129 4.656 4.527 0.000 0.000 0.300 116 F C 2.710 178.703 175.800 0.320 0.000 1.090 116 F CA 0.910 59.084 58.000 0.290 0.000 1.293 116 F CB -0.386 38.718 39.000 0.172 0.000 1.013 116 F HN 0.229 nan 8.300 nan 0.000 0.486 117 A N -0.672 122.289 122.820 0.234 0.000 1.929 117 A HA -0.146 4.174 4.320 0.000 0.000 0.216 117 A C 2.109 179.794 177.584 0.169 0.000 1.176 117 A CA 1.130 53.222 52.037 0.091 0.000 0.628 117 A CB -1.485 17.564 19.000 0.082 0.000 0.816 117 A HN 0.425 nan 8.150 nan 0.000 0.444 118 F N 2.013 121.989 119.950 0.043 0.000 2.216 118 F HA -0.147 4.380 4.527 0.001 0.000 0.300 118 F C 2.602 178.419 175.800 0.028 0.000 1.085 118 F CA 2.110 60.091 58.000 -0.032 0.000 1.326 118 F CB -0.399 38.484 39.000 -0.194 0.000 1.027 118 F HN 0.330 nan 8.300 nan 0.000 0.497 119 T N -3.622 111.074 114.554 0.237 0.000 3.072 119 T HA -0.132 4.218 4.350 0.000 0.000 0.266 119 T C 1.781 176.486 174.700 0.008 0.000 1.127 119 T CA 1.310 63.491 62.100 0.134 0.000 1.107 119 T CB -0.593 68.487 68.868 0.354 0.000 0.910 119 T HN 0.421 nan 8.240 nan 0.000 0.513 120 H N 0.068 119.158 119.070 0.032 0.000 2.516 120 H HA 0.322 4.878 4.556 0.000 0.000 0.284 120 H C 2.242 177.527 175.328 -0.073 0.000 0.999 120 H CA 0.894 56.942 56.048 -0.000 0.000 1.303 120 H CB 0.513 30.182 29.762 -0.156 0.000 1.452 120 H HN 0.401 nan 8.280 nan 0.000 0.530 121 S N 0.139 115.831 115.700 -0.014 0.000 2.341 121 S HA -0.070 4.401 4.470 0.000 0.000 0.216 121 S C 1.377 175.838 174.600 -0.232 0.000 1.034 121 S CA 1.328 59.471 58.200 -0.095 0.000 0.964 121 S CB 0.244 63.406 63.200 -0.063 0.000 0.882 121 S HN 0.349 nan 8.310 nan 0.000 0.469 122 D N -0.032 120.058 120.400 -0.517 0.000 2.626 122 D HA 0.230 4.870 4.640 0.000 0.000 0.274 122 D C 0.184 176.116 176.300 -0.613 0.000 1.045 122 D CA 0.124 53.732 54.000 -0.654 0.000 0.925 122 D CB 0.508 40.756 40.800 -0.921 0.000 1.260 122 D HN 0.202 nan 8.370 nan 0.000 0.490 123 N N 0.135 118.384 118.700 -0.751 0.000 2.581 123 N HA 0.120 4.860 4.740 0.000 0.000 0.279 123 N C 0.413 175.858 175.510 -0.107 0.000 1.124 123 N CA -0.447 52.414 53.050 -0.315 0.000 0.833 123 N CB 0.584 38.989 38.487 -0.138 0.000 1.338 123 N HN -0.244 nan 8.380 nan 0.000 0.533 124 R N 2.108 122.526 120.500 -0.137 0.000 2.117 124 R HA 0.001 4.341 4.340 0.000 0.000 0.243 124 R C 0.887 177.103 176.300 -0.140 0.000 1.143 124 R CA 1.237 57.212 56.100 -0.208 0.000 0.968 124 R CB -0.362 29.759 30.300 -0.298 0.000 0.863 124 R HN 0.588 nan 8.270 nan 0.000 0.444 125 L N 0.090 121.290 121.223 -0.039 0.000 2.685 125 L HA 0.133 4.473 4.340 0.000 0.000 0.233 125 L C -0.055 176.837 176.870 0.037 0.000 1.173 125 L CA -0.232 54.583 54.840 -0.042 0.000 0.961 125 L CB -0.862 41.188 42.059 -0.015 0.000 1.217 125 L HN 0.194 nan 8.230 nan 0.000 0.478 126 W N 1.832 123.132 121.300 0.001 0.000 2.266 126 W HA 0.107 4.767 4.660 0.000 0.000 0.317 126 W C 1.187 177.738 176.519 0.053 0.000 1.310 126 W CA -0.195 57.214 57.345 0.107 0.000 1.207 126 W CB 0.893 30.565 29.460 0.353 0.000 1.199 126 W HN 0.338 nan 8.180 nan 0.000 0.544 127 R N 3.027 123.119 120.500 -0.681 0.000 2.342 127 R HA 0.182 4.522 4.340 0.000 0.000 0.204 127 R C 0.145 176.259 176.300 -0.310 0.000 0.882 127 R CA -0.057 55.793 56.100 -0.417 0.000 1.041 127 R CB 0.182 30.188 30.300 -0.490 0.000 1.188 127 R HN 0.225 nan 8.270 nan 0.000 0.598 128 K N 1.447 121.427 120.400 -0.700 0.000 2.440 128 K HA 0.158 4.478 4.320 0.000 0.000 0.252 128 K C 0.267 177.015 176.600 0.247 0.000 1.044 128 K CA 0.075 56.250 56.287 -0.187 0.000 0.962 128 K CB 0.512 32.860 32.500 -0.254 0.000 1.269 128 K HN 0.132 nan 8.250 nan 0.000 0.505 129 T N -1.214 113.494 114.554 0.256 0.000 2.729 129 T HA 0.173 4.524 4.350 0.000 0.000 0.298 129 T C 0.750 175.619 174.700 0.281 0.000 1.013 129 T CA -0.497 61.755 62.100 0.255 0.000 0.957 129 T CB 0.519 69.450 68.868 0.105 0.000 1.130 129 T HN 0.381 nan 8.240 nan 0.000 0.526 130 R N 0.562 121.087 120.500 0.041 0.000 2.652 130 R HA 0.212 4.552 4.340 0.000 0.000 0.372 130 R C 0.286 176.331 176.300 -0.424 0.000 1.104 130 R CA -0.213 55.786 56.100 -0.169 0.000 1.072 130 R CB 0.301 30.446 30.300 -0.259 0.000 1.367 130 R HN 0.831 nan 8.270 nan 0.000 0.577 131 S N 0.883 116.258 115.700 -0.543 0.000 2.510 131 S HA 0.200 4.671 4.470 0.000 0.000 0.279 131 S C 0.114 174.362 174.600 -0.588 0.000 1.284 131 S CA -0.302 57.213 58.200 -1.143 0.000 1.059 131 S CB 1.342 64.134 63.200 -0.680 0.000 0.901 131 S HN 0.058 nan 8.310 nan 0.000 0.491 132 K N 2.100 122.163 120.400 -0.561 0.000 2.227 132 K HA 0.569 4.889 4.320 0.000 0.000 0.280 132 K C -0.031 176.553 176.600 -0.028 0.000 1.041 132 K CA -0.353 55.850 56.287 -0.140 0.000 0.905 132 K CB 1.444 33.942 32.500 -0.003 0.000 1.068 132 K HN 0.797 nan 8.250 nan 0.000 0.470 133 A N 1.817 124.631 122.820 -0.009 0.000 2.294 133 A HA 0.263 4.584 4.320 0.000 0.000 0.330 133 A C -0.099 177.508 177.584 0.038 0.000 1.133 133 A CA -0.592 51.465 52.037 0.033 0.000 0.836 133 A CB 1.355 20.381 19.000 0.044 0.000 1.190 133 A HN 0.586 nan 8.150 nan 0.000 0.492 134 S N 0.295 116.029 115.700 0.058 0.000 2.519 134 S HA 0.415 4.885 4.470 0.000 0.000 0.310 134 S C 1.247 175.864 174.600 0.029 0.000 1.201 134 S CA 1.082 59.312 58.200 0.051 0.000 1.179 134 S CB -0.929 62.311 63.200 0.068 0.000 1.104 134 S HN 2.357 nan 8.310 nan 0.000 0.527 135 G N 3.436 112.246 108.800 0.016 0.000 2.255 135 G HA2 -0.158 3.802 3.960 0.000 0.000 0.196 135 G HA3 -0.158 3.802 3.960 0.000 0.000 0.196 135 G C 0.074 174.967 174.900 -0.011 0.000 0.998 135 G CA 0.047 45.150 45.100 0.004 0.000 0.656 135 G HN 0.819 nan 8.290 nan 0.000 0.490 136 S N -0.236 115.452 115.700 -0.019 0.000 2.648 136 S HA 0.588 5.059 4.470 0.000 0.000 0.305 136 S C 1.090 175.678 174.600 -0.020 0.000 1.094 136 S CA -0.203 57.977 58.200 -0.033 0.000 0.983 136 S CB 1.608 64.767 63.200 -0.068 0.000 1.101 136 S HN 1.109 nan 8.310 nan 0.000 0.514 137 L N -1.152 120.060 121.223 -0.019 0.000 2.622 137 L HA 0.366 4.707 4.340 0.000 0.000 0.233 137 L C 0.140 177.007 176.870 -0.006 0.000 1.156 137 L CA 0.328 55.163 54.840 -0.008 0.000 0.866 137 L CB -0.902 41.156 42.059 -0.003 0.000 0.980 137 L HN 0.350 nan 8.230 nan 0.000 0.448 138 c N 0.491 119.080 118.600 -0.018 0.000 2.329 138 c HA 0.753 5.323 4.570 0.000 0.000 0.329 138 c C 0.313 174.399 174.090 -0.006 0.000 1.275 138 c CA -0.768 55.555 56.329 -0.010 0.000 1.726 138 c CB 1.294 43.770 42.510 -0.057 0.000 2.291 138 c HN 0.205 nan 8.230 nan 0.000 0.514 139 V N 3.179 123.126 119.914 0.055 0.000 2.555 139 V HA 0.955 5.076 4.120 0.000 0.000 0.302 139 V C 0.400 176.622 176.094 0.214 0.000 1.038 139 V CA 0.365 62.698 62.300 0.054 0.000 0.887 139 V CB 1.070 32.858 31.823 -0.058 0.000 0.991 139 V HN 1.417 nan 8.190 nan 0.000 0.434 140 G N 3.180 112.061 108.800 0.134 0.000 2.675 140 G HA2 0.222 4.182 3.960 0.000 0.000 0.686 140 G HA3 0.222 4.182 3.960 0.000 0.000 0.686 140 G C -0.492 174.522 174.900 0.189 0.000 1.215 140 G CA -0.233 44.991 45.100 0.207 0.000 0.777 140 G HN 1.690 nan 8.290 nan 0.000 0.638 141 S N -0.104 115.669 115.700 0.121 0.000 2.570 141 S HA 0.667 5.138 4.470 0.000 0.000 0.286 141 S C -0.756 173.875 174.600 0.052 0.000 1.099 141 S CA -0.070 58.180 58.200 0.083 0.000 0.913 141 S CB 2.463 65.613 63.200 -0.083 0.000 1.085 141 S HN 1.243 nan 8.310 nan 0.000 0.480 142 D N 1.700 122.129 120.400 0.048 0.000 2.339 142 D HA 0.253 4.893 4.640 0.000 0.000 0.256 142 D C 1.381 177.786 176.300 0.175 0.000 1.214 142 D CA -0.108 53.967 54.000 0.126 0.000 0.877 142 D CB 1.077 41.951 40.800 0.124 0.000 1.111 142 D HN 0.553 nan 8.370 nan 0.000 0.478 143 S N 3.155 118.986 115.700 0.219 0.000 2.469 143 S HA -0.202 4.269 4.470 0.000 0.000 0.238 143 S C 1.259 176.067 174.600 0.346 0.000 0.998 143 S CA 0.398 58.720 58.200 0.203 0.000 0.957 143 S CB -0.081 63.229 63.200 0.183 0.000 0.764 143 S HN 0.507 nan 8.310 nan 0.000 0.514 144 N N 0.748 119.660 118.700 0.354 0.000 2.389 144 N HA 0.223 4.963 4.740 0.000 0.000 0.260 144 N C 0.389 176.103 175.510 0.341 0.000 1.191 144 N CA -0.261 53.014 53.050 0.375 0.000 0.885 144 N CB 0.146 38.790 38.487 0.262 0.000 1.162 144 N HN 0.063 nan 8.380 nan 0.000 0.512 145 R N -0.732 119.959 120.500 0.319 0.000 2.549 145 R HA 0.243 4.583 4.340 0.000 0.000 0.361 145 R C 0.409 176.879 176.300 0.284 0.000 0.969 145 R CA -0.087 56.160 56.100 0.246 0.000 1.158 145 R CB -0.418 29.973 30.300 0.152 0.000 1.456 145 R HN 0.297 nan 8.270 nan 0.000 0.540 146 N N -0.302 118.583 118.700 0.310 0.000 2.236 146 N HA 0.023 4.763 4.740 0.000 0.000 0.196 146 N C -0.600 174.904 175.510 -0.010 0.000 1.114 146 N CA -0.122 53.020 53.050 0.154 0.000 0.859 146 N CB 0.475 38.907 38.487 -0.091 0.000 0.982 146 N HN -0.037 nan 8.380 nan 0.000 0.493 147 W N 0.724 122.048 121.300 0.040 0.000 2.332 147 W HA 0.269 4.929 4.660 0.000 0.000 0.351 147 W C 0.536 177.031 176.519 -0.039 0.000 1.195 147 W CA -0.573 56.696 57.345 -0.125 0.000 1.334 147 W CB 0.290 29.674 29.460 -0.128 0.000 1.206 147 W HN -0.108 nan 8.180 nan 0.000 0.637 148 D N 1.347 121.793 120.400 0.077 0.000 2.767 148 D HA 0.399 5.039 4.640 0.000 0.000 0.241 148 D C -1.025 175.438 176.300 0.270 0.000 1.187 148 D CA 0.010 54.088 54.000 0.129 0.000 0.999 148 D CB -0.513 40.329 40.800 0.070 0.000 1.042 148 D HN 0.348 nan 8.370 nan 0.000 0.510 149 A N 0.542 123.463 122.820 0.169 0.000 2.605 149 A HA 0.593 4.913 4.320 0.000 0.000 0.293 149 A C 0.962 178.193 177.584 -0.590 0.000 1.216 149 A CA -0.229 51.728 52.037 -0.134 0.000 0.742 149 A CB 0.609 19.670 19.000 0.101 0.000 1.170 149 A HN 0.396 nan 8.150 nan 0.000 0.443 150 G N 0.911 109.287 108.800 -0.706 0.000 2.143 150 G HA2 -0.223 3.737 3.960 0.000 0.000 0.248 150 G HA3 -0.223 3.737 3.960 0.000 0.000 0.248 150 G C 0.128 174.928 174.900 -0.167 0.000 0.991 150 G CA 0.252 45.002 45.100 -0.584 0.000 0.689 150 G HN 1.630 nan 8.290 nan 0.000 0.522 151 F N 1.132 120.961 119.950 -0.201 0.000 2.623 151 F HA 0.347 4.874 4.527 0.000 0.000 0.386 151 F C 1.597 177.259 175.800 -0.231 0.000 1.068 151 F CA 1.756 59.650 58.000 -0.177 0.000 1.265 151 F CB 0.393 39.303 39.000 -0.151 0.000 1.026 151 F HN 1.220 nan 8.300 nan 0.000 0.568 152 G N 3.506 111.620 108.800 -1.143 0.000 2.162 152 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 152 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 152 G C 0.520 175.200 174.900 -0.366 0.000 0.976 152 G CA 0.117 44.606 45.100 -1.019 0.000 0.655 152 G HN 1.299 nan 8.290 nan 0.000 0.533 153 G N -0.262 108.401 108.800 -0.229 0.000 2.588 153 G HA2 0.717 4.678 3.960 0.000 0.000 0.281 153 G HA3 0.717 4.678 3.960 0.000 0.000 0.281 153 G C 0.698 175.579 174.900 -0.031 0.000 1.236 153 G CA 0.273 45.331 45.100 -0.070 0.000 0.969 153 G HN 1.581 nan 8.290 nan 0.000 0.504 154 A N -1.509 121.317 122.820 0.010 0.000 2.546 154 A HA 0.513 4.833 4.320 0.000 0.000 0.243 154 A C 1.441 179.036 177.584 0.020 0.000 1.063 154 A CA 1.282 53.328 52.037 0.014 0.000 0.757 154 A CB -0.337 18.675 19.000 0.020 0.000 0.991 154 A HN 2.502 nan 8.150 nan 0.000 0.503 155 G N 0.161 108.959 108.800 -0.003 0.000 2.192 155 G HA2 0.338 4.298 3.960 0.000 0.000 0.193 155 G HA3 0.338 4.298 3.960 0.000 0.000 0.193 155 G C 0.164 175.056 174.900 -0.012 0.000 0.999 155 G CA 0.240 45.328 45.100 -0.019 0.000 0.659 155 G HN 2.335 nan 8.290 nan 0.000 0.503 156 A N -0.448 122.379 122.820 0.013 0.000 2.486 156 A HA 0.895 5.215 4.320 0.000 0.000 0.300 156 A C -0.125 177.504 177.584 0.076 0.000 1.048 156 A CA 0.563 52.633 52.037 0.055 0.000 0.696 156 A CB 1.676 20.735 19.000 0.098 0.000 1.278 156 A HN 1.539 nan 8.150 nan 0.000 0.405 157 S N 0.359 116.069 115.700 0.016 0.000 2.585 157 S HA 0.446 4.916 4.470 0.000 0.000 0.277 157 S C 0.982 175.495 174.600 -0.146 0.000 1.241 157 S CA 0.303 58.490 58.200 -0.021 0.000 1.041 157 S CB 1.398 64.586 63.200 -0.020 0.000 0.987 157 S HN 1.158 nan 8.310 nan 0.000 0.512 158 S N 2.580 118.227 115.700 -0.088 0.000 2.575 158 S HA 0.207 4.677 4.470 0.000 0.000 0.215 158 S C 0.458 175.023 174.600 -0.059 0.000 0.966 158 S CA -0.223 57.916 58.200 -0.102 0.000 0.911 158 S CB -0.201 63.036 63.200 0.061 0.000 0.780 158 S HN 0.634 nan 8.310 nan 0.000 0.514 159 S N 1.880 117.500 115.700 -0.134 0.000 2.438 159 S HA 0.457 4.928 4.470 0.000 0.000 0.293 159 S C -2.054 172.194 174.600 -0.586 0.000 1.141 159 S CA -1.630 56.403 58.200 -0.279 0.000 1.080 159 S CB 1.155 64.257 63.200 -0.162 0.000 0.978 159 S HN 0.145 nan 8.310 nan 0.000 0.479 160 P HA 0.065 nan 4.420 nan 0.000 0.226 160 P C 0.709 177.724 177.300 -0.476 0.000 1.153 160 P CA 0.651 63.030 63.100 -1.203 0.000 0.777 160 P CB -0.012 31.216 31.700 -0.787 0.000 0.794 161 c N -1.609 116.815 118.600 -0.293 0.000 2.594 161 c HA 0.426 4.996 4.570 0.000 0.000 0.265 161 c C 1.526 175.556 174.090 -0.100 0.000 1.351 161 c CA -0.502 55.746 56.329 -0.135 0.000 1.744 161 c CB -1.515 40.938 42.510 -0.095 0.000 1.890 161 c HN 0.188 nan 8.230 nan 0.000 0.551 162 A N 1.190 123.937 122.820 -0.122 0.000 2.445 162 A HA 0.230 4.550 4.320 0.000 0.000 0.242 162 A C 1.103 178.652 177.584 -0.058 0.000 1.075 162 A CA 0.152 52.145 52.037 -0.072 0.000 0.777 162 A CB 0.281 19.249 19.000 -0.052 0.000 1.013 162 A HN 0.451 nan 8.150 nan 0.000 0.493 163 E N 0.624 120.772 120.200 -0.087 0.000 2.511 163 E HA -0.033 4.318 4.350 0.000 0.000 0.196 163 E C 0.454 176.996 176.600 -0.096 0.000 1.066 163 E CA 0.834 57.148 56.400 -0.144 0.000 0.871 163 E CB 0.339 29.938 29.700 -0.168 0.000 0.863 163 E HN 0.605 nan 8.360 nan 0.000 0.520 164 T N 0.219 114.750 114.554 -0.038 0.000 3.393 164 T HA 0.027 4.377 4.350 0.000 0.000 0.298 164 T C -0.787 173.931 174.700 0.029 0.000 1.004 164 T CA -0.436 61.659 62.100 -0.008 0.000 0.956 164 T CB -0.298 68.544 68.868 -0.043 0.000 1.182 164 T HN 0.041 nan 8.240 nan 0.000 0.497 165 Y N 3.131 123.360 120.300 -0.119 0.000 2.465 165 Y HA 0.200 4.750 4.550 0.000 0.000 0.331 165 Y C 1.262 177.085 175.900 -0.128 0.000 1.102 165 Y CA -0.621 57.358 58.100 -0.200 0.000 1.358 165 Y CB 0.482 38.839 38.460 -0.172 0.000 1.213 165 Y HN 0.421 nan 8.280 nan 0.000 0.525 166 H N 3.310 122.046 119.070 -0.556 0.000 2.548 166 H HA 0.445 5.001 4.556 0.000 0.000 0.268 166 H C 0.989 176.021 175.328 -0.492 0.000 0.975 166 H CA -0.217 55.562 56.048 -0.447 0.000 1.195 166 H CB -0.322 29.148 29.762 -0.488 0.000 1.397 166 H HN 0.902 nan 8.280 nan 0.000 0.572 167 G N 0.336 108.490 108.800 -1.078 0.000 2.661 167 G HA2 -0.226 3.735 3.960 0.000 0.000 0.685 167 G HA3 -0.226 3.735 3.960 0.000 0.000 0.685 167 G C 0.208 175.095 174.900 -0.022 0.000 1.298 167 G CA -0.237 44.545 45.100 -0.530 0.000 0.855 167 G HN 0.313 nan 8.290 nan 0.000 0.560 168 K N -0.587 119.820 120.400 0.012 0.000 2.305 168 K HA 0.217 4.537 4.320 0.000 0.000 0.199 168 K C 0.583 177.394 176.600 0.352 0.000 1.047 168 K CA 1.736 58.173 56.287 0.250 0.000 0.976 168 K CB 0.186 32.855 32.500 0.282 0.000 0.765 168 K HN 0.754 nan 8.250 nan 0.000 0.474 169 Y N -2.513 117.828 120.300 0.068 0.000 2.624 169 Y HA 0.402 4.952 4.550 0.000 0.000 0.334 169 Y C -3.338 172.150 175.900 -0.687 0.000 1.155 169 Y CA -3.703 54.226 58.100 -0.286 0.000 1.046 169 Y CB 0.443 38.784 38.460 -0.197 0.000 1.316 169 Y HN -0.251 nan 8.280 nan 0.000 0.457 170 P HA 0.235 nan 4.420 nan 0.000 0.276 170 P C -0.727 176.261 177.300 -0.520 0.000 1.243 170 P CA 0.361 62.784 63.100 -1.128 0.000 0.768 170 P CB 0.504 31.621 31.700 -0.972 0.000 0.856 171 N N 0.354 118.733 118.700 -0.535 0.000 2.937 171 N HA -0.146 4.594 4.740 0.000 0.000 0.248 171 N C 0.844 176.125 175.510 -0.382 0.000 1.069 171 N CA 1.355 54.115 53.050 -0.482 0.000 0.822 171 N CB -2.169 36.073 38.487 -0.408 0.000 1.122 171 N HN 0.457 nan 8.380 nan 0.000 0.554 172 S N -1.656 113.679 115.700 -0.608 0.000 2.447 172 S HA -0.067 4.403 4.470 0.000 0.000 0.233 172 S C 0.557 174.950 174.600 -0.345 0.000 1.006 172 S CA 0.566 58.300 58.200 -0.776 0.000 0.957 172 S CB 0.232 62.700 63.200 -1.220 0.000 0.773 172 S HN 0.236 nan 8.310 nan 0.000 0.507 173 E N 1.728 121.752 120.200 -0.293 0.000 2.283 173 E HA 0.268 4.618 4.350 0.000 0.000 0.278 173 E C 1.457 177.978 176.600 -0.132 0.000 1.027 173 E CA -0.200 56.104 56.400 -0.160 0.000 0.843 173 E CB 1.603 31.226 29.700 -0.128 0.000 1.062 173 E HN 0.156 nan 8.360 nan 0.000 0.401 174 V N 2.226 122.119 119.914 -0.036 0.000 2.332 174 V HA -0.301 3.819 4.120 0.000 0.000 0.248 174 V C 1.603 177.684 176.094 -0.023 0.000 1.055 174 V CA 1.801 64.094 62.300 -0.012 0.000 1.038 174 V CB -0.670 31.183 31.823 0.050 0.000 0.651 174 V HN 0.527 nan 8.190 nan 0.000 0.450 175 E N 0.232 120.432 120.200 -0.001 0.000 2.268 175 E HA -0.071 4.279 4.350 0.000 0.000 0.195 175 E C 1.996 178.589 176.600 -0.011 0.000 0.995 175 E CA 0.944 57.365 56.400 0.035 0.000 0.836 175 E CB -0.214 29.536 29.700 0.083 0.000 0.763 175 E HN 0.498 nan 8.360 nan 0.000 0.491 176 V N 0.307 120.124 119.914 -0.163 0.000 2.685 176 V HA -0.045 4.076 4.120 0.000 0.000 0.244 176 V C 2.058 177.860 176.094 -0.487 0.000 1.054 176 V CA 0.918 62.952 62.300 -0.443 0.000 1.076 176 V CB -0.098 31.259 31.823 -0.778 0.000 0.725 176 V HN 0.112 nan 8.190 nan 0.000 0.467 177 K N 0.114 120.315 120.400 -0.332 0.000 2.288 177 K HA -0.070 4.250 4.320 0.000 0.000 0.201 177 K C 2.291 178.811 176.600 -0.135 0.000 1.048 177 K CA 1.061 57.186 56.287 -0.270 0.000 0.956 177 K CB 0.007 32.406 32.500 -0.169 0.000 0.746 177 K HN 0.398 nan 8.250 nan 0.000 0.461 178 S N 1.237 116.898 115.700 -0.064 0.000 2.382 178 S HA -0.080 4.390 4.470 0.000 0.000 0.228 178 S C 1.842 176.488 174.600 0.078 0.000 1.027 178 S CA 0.983 59.202 58.200 0.031 0.000 0.991 178 S CB -0.084 63.155 63.200 0.066 0.000 0.823 178 S HN 0.269 nan 8.310 nan 0.000 0.469 179 I N 0.879 121.473 120.570 0.040 0.000 2.406 179 I HA -0.108 4.062 4.170 0.000 0.000 0.249 179 I C 2.383 178.542 176.117 0.071 0.000 1.122 179 I CA 0.961 62.320 61.300 0.097 0.000 1.431 179 I CB -0.620 37.535 38.000 0.259 0.000 1.087 179 I HN 0.225 nan 8.210 nan 0.000 0.424 180 T N 0.156 114.647 114.554 -0.105 0.000 2.821 180 T HA -0.149 4.201 4.350 0.000 0.000 0.267 180 T C 1.444 176.179 174.700 0.058 0.000 1.046 180 T CA 1.397 63.399 62.100 -0.163 0.000 1.139 180 T CB -0.204 68.390 68.868 -0.457 0.000 0.871 180 T HN 0.271 nan 8.240 nan 0.000 0.454 181 D N 0.158 120.580 120.400 0.037 0.000 2.194 181 D HA 0.045 4.685 4.640 0.000 0.000 0.204 181 D C 1.608 177.964 176.300 0.094 0.000 0.964 181 D CA 0.411 54.449 54.000 0.063 0.000 0.846 181 D CB -0.335 40.492 40.800 0.046 0.000 0.962 181 D HN 0.330 nan 8.370 nan 0.000 0.490 182 F N 1.183 121.130 119.950 -0.006 0.000 2.113 182 F HA -0.199 4.328 4.527 0.001 0.000 0.297 182 F C 2.161 177.940 175.800 -0.034 0.000 1.103 182 F CA 1.071 59.054 58.000 -0.028 0.000 1.248 182 F CB -0.130 38.841 39.000 -0.048 0.000 0.999 182 F HN -0.225 nan 8.300 nan 0.000 0.475 183 V N 0.590 120.622 119.914 0.197 0.000 2.270 183 V HA -0.295 3.826 4.120 0.000 0.000 0.245 183 V C 2.232 178.376 176.094 0.083 0.000 1.043 183 V CA 2.177 64.577 62.300 0.167 0.000 1.014 183 V CB -0.661 31.350 31.823 0.313 0.000 0.645 183 V HN 0.242 nan 8.190 nan 0.000 0.447 184 K N 0.056 120.538 120.400 0.137 0.000 2.362 184 K HA -0.101 4.219 4.320 0.000 0.000 0.200 184 K C 1.606 178.206 176.600 -0.001 0.000 1.046 184 K CA 1.374 57.713 56.287 0.086 0.000 0.952 184 K CB -0.248 32.331 32.500 0.132 0.000 0.753 184 K HN 0.578 nan 8.250 nan 0.000 0.466 185 N N 0.207 118.869 118.700 -0.063 0.000 2.392 185 N HA -0.040 4.700 4.740 0.000 0.000 0.177 185 N C 1.460 176.863 175.510 -0.177 0.000 1.066 185 N CA -0.050 52.931 53.050 -0.114 0.000 0.895 185 N CB 0.254 38.660 38.487 -0.136 0.000 0.988 185 N HN 0.162 nan 8.380 nan 0.000 0.457 186 N N 0.488 119.045 118.700 -0.238 0.000 2.244 186 N HA -0.043 4.697 4.740 0.000 0.000 0.189 186 N C 1.353 176.827 175.510 -0.060 0.000 1.047 186 N CA 1.591 54.505 53.050 -0.227 0.000 0.870 186 N CB 0.196 38.482 38.487 -0.335 0.000 1.041 186 N HN 0.209 nan 8.380 nan 0.000 0.448 187 G N 0.828 109.618 108.800 -0.016 0.000 2.225 187 G HA2 -0.280 3.680 3.960 0.000 0.000 0.254 187 G HA3 -0.280 3.680 3.960 0.000 0.000 0.254 187 G C 0.446 175.369 174.900 0.039 0.000 0.988 187 G CA 0.493 45.597 45.100 0.006 0.000 0.625 187 G HN 0.568 nan 8.290 nan 0.000 0.527 188 N N 0.070 118.817 118.700 0.078 0.000 2.401 188 N HA 0.399 5.139 4.740 0.000 0.000 0.264 188 N C 0.207 175.823 175.510 0.178 0.000 1.238 188 N CA -0.411 52.703 53.050 0.107 0.000 0.889 188 N CB 0.145 38.694 38.487 0.102 0.000 1.196 188 N HN 0.384 nan 8.380 nan 0.000 0.511 189 I N 1.181 121.872 120.570 0.202 0.000 2.352 189 I HA 0.091 4.262 4.170 0.000 0.000 0.290 189 I C 1.099 177.363 176.117 0.244 0.000 1.036 189 I CA -0.209 61.271 61.300 0.299 0.000 1.336 189 I CB 1.375 39.602 38.000 0.378 0.000 1.407 189 I HN 0.012 nan 8.210 nan 0.000 0.497 190 K N 4.587 125.149 120.400 0.270 0.000 2.287 190 K HA 0.332 4.652 4.320 0.000 0.000 0.199 190 K C 0.293 177.092 176.600 0.332 0.000 1.061 190 K CA 0.382 56.812 56.287 0.237 0.000 0.976 190 K CB 0.827 33.474 32.500 0.245 0.000 0.898 190 K HN 0.685 nan 8.250 nan 0.000 0.492 191 A N 0.867 123.928 122.820 0.402 0.000 2.414 191 A HA 0.648 4.968 4.320 0.000 0.000 0.306 191 A C -1.726 176.166 177.584 0.513 0.000 1.054 191 A CA -0.517 51.810 52.037 0.483 0.000 0.724 191 A CB 1.011 20.280 19.000 0.449 0.000 1.267 191 A HN 0.118 nan 8.150 nan 0.000 0.418 192 F N 2.639 122.820 119.950 0.385 0.000 2.577 192 F HA 0.645 5.172 4.527 0.001 0.000 0.344 192 F C -0.986 175.069 175.800 0.424 0.000 1.145 192 F CA -0.720 57.520 58.000 0.400 0.000 0.996 192 F CB 1.185 40.337 39.000 0.253 0.000 1.248 192 F HN 0.419 nan 8.300 nan 0.000 0.447 193 I N 4.446 125.282 120.570 0.444 0.000 2.382 193 I HA 0.290 4.460 4.170 0.000 0.000 0.286 193 I C -0.239 176.113 176.117 0.392 0.000 1.002 193 I CA -0.621 60.959 61.300 0.467 0.000 1.135 193 I CB 1.722 39.928 38.000 0.343 0.000 1.288 193 I HN 0.410 nan 8.210 nan 0.000 0.448 194 S N 7.294 123.290 115.700 0.493 0.000 2.442 194 S HA 0.657 5.127 4.470 0.000 0.000 0.297 194 S C -0.519 174.335 174.600 0.423 0.000 1.131 194 S CA -0.472 57.980 58.200 0.419 0.000 1.092 194 S CB 0.483 63.966 63.200 0.471 0.000 0.998 194 S HN 0.427 nan 8.310 nan 0.000 0.478 195 I N 6.105 126.826 120.570 0.250 0.000 2.378 195 I HA 0.457 4.627 4.170 0.000 0.000 0.291 195 I C 0.435 176.589 176.117 0.061 0.000 0.992 195 I CA -0.594 60.871 61.300 0.275 0.000 1.154 195 I CB 1.114 39.249 38.000 0.224 0.000 1.315 195 I HN 0.647 nan 8.210 nan 0.000 0.448 196 H N 3.302 122.565 119.070 0.321 0.000 2.995 196 H HA 0.723 5.280 4.556 0.001 0.000 0.305 196 H C -0.569 174.961 175.328 0.336 0.000 1.510 196 H CA -0.786 55.453 56.048 0.318 0.000 1.376 196 H CB 2.282 32.229 29.762 0.307 0.000 1.918 196 H HN 0.594 nan 8.280 nan 0.000 0.709 197 S N -0.315 115.700 115.700 0.525 0.000 2.570 197 S HA 0.494 4.964 4.470 0.000 0.000 0.270 197 S C -1.436 173.447 174.600 0.471 0.000 1.149 197 S CA -0.919 57.553 58.200 0.453 0.000 0.837 197 S CB 1.793 65.272 63.200 0.465 0.000 1.124 197 S HN 0.656 nan 8.310 nan 0.000 0.465 198 Y N -1.192 119.211 120.300 0.172 0.000 2.753 198 Y HA 0.920 5.470 4.550 0.001 0.000 0.324 198 Y C 0.674 176.560 175.900 -0.023 0.000 1.147 198 Y CA -0.745 57.376 58.100 0.036 0.000 1.173 198 Y CB 1.081 39.476 38.460 -0.108 0.000 1.361 198 Y HN 0.870 nan 8.280 nan 0.000 0.545 199 S N -1.445 114.275 115.700 0.034 0.000 2.997 199 S HA -0.159 4.311 4.470 0.000 0.000 0.191 199 S C -0.274 174.216 174.600 -0.185 0.000 1.226 199 S CA 0.058 58.211 58.200 -0.078 0.000 0.989 199 S CB -1.283 61.778 63.200 -0.232 0.000 1.119 199 S HN 0.806 nan 8.310 nan 0.000 0.687 200 Q N 0.149 119.769 119.800 -0.300 0.000 2.459 200 Q HA -0.164 4.176 4.340 0.000 0.000 0.314 200 Q C -0.860 174.569 176.000 -0.951 0.000 1.432 200 Q CA 0.935 56.188 55.803 -0.917 0.000 0.823 200 Q CB -1.350 27.024 28.738 -0.607 0.000 1.124 200 Q HN 0.661 nan 8.270 nan 0.000 0.392 201 L N 0.445 121.345 121.223 -0.538 0.000 2.354 201 L HA 0.724 5.065 4.340 0.000 0.000 0.269 201 L C -0.338 176.558 176.870 0.043 0.000 1.005 201 L CA -0.891 53.845 54.840 -0.173 0.000 0.819 201 L CB 1.795 43.766 42.059 -0.147 0.000 1.311 201 L HN 0.192 nan 8.230 nan 0.000 0.423 202 L N 3.743 125.019 121.223 0.088 0.000 2.325 202 L HA 0.626 4.966 4.340 0.000 0.000 0.281 202 L C -1.268 175.605 176.870 0.006 0.000 1.004 202 L CA -0.378 54.390 54.840 -0.121 0.000 0.823 202 L CB 1.488 43.407 42.059 -0.233 0.000 1.236 202 L HN 0.542 nan 8.230 nan 0.000 0.415 203 L N 4.635 125.866 121.223 0.012 0.000 2.323 203 L HA 0.626 4.967 4.340 0.000 0.000 0.265 203 L C -1.181 175.743 176.870 0.090 0.000 1.012 203 L CA -0.800 54.013 54.840 -0.044 0.000 0.820 203 L CB 2.135 44.142 42.059 -0.088 0.000 1.334 203 L HN 0.524 nan 8.230 nan 0.000 0.427 204 Y N -0.082 120.178 120.300 -0.066 0.000 2.677 204 Y HA 0.737 5.287 4.550 0.000 0.000 0.334 204 Y C -2.972 172.745 175.900 -0.304 0.000 1.154 204 Y CA -3.481 54.468 58.100 -0.252 0.000 1.070 204 Y CB 0.129 38.368 38.460 -0.368 0.000 1.294 204 Y HN 0.245 nan 8.280 nan 0.000 0.475 205 P HA 0.108 nan 4.420 nan 0.000 0.268 205 P C -1.359 175.711 177.300 -0.384 0.000 1.208 205 P CA 0.573 63.385 63.100 -0.480 0.000 0.777 205 P CB 0.303 31.348 31.700 -1.091 0.000 0.875 206 Y N -0.673 119.547 120.300 -0.133 0.000 2.602 206 Y HA 0.553 5.103 4.550 0.000 0.000 0.330 206 Y C 1.753 177.597 175.900 -0.092 0.000 1.114 206 Y CA -0.045 57.979 58.100 -0.126 0.000 1.182 206 Y CB 1.019 39.310 38.460 -0.281 0.000 1.305 206 Y HN 0.395 nan 8.280 nan 0.000 0.502 207 G N -0.630 108.291 108.800 0.201 0.000 2.651 207 G HA2 -0.131 3.829 3.960 0.000 0.000 0.207 207 G HA3 -0.131 3.829 3.960 0.000 0.000 0.207 207 G C 0.900 175.903 174.900 0.173 0.000 1.131 207 G CA 0.268 45.463 45.100 0.158 0.000 0.816 207 G HN 0.748 nan 8.290 nan 0.000 0.534 208 Y N -0.067 120.306 120.300 0.122 0.000 2.490 208 Y HA 0.540 5.090 4.550 0.000 0.000 0.281 208 Y C 0.527 176.439 175.900 0.020 0.000 1.174 208 Y CA -0.308 57.830 58.100 0.063 0.000 1.295 208 Y CB 0.087 38.582 38.460 0.058 0.000 1.062 208 Y HN 0.013 nan 8.280 nan 0.000 0.522 209 K N -0.137 120.113 120.400 -0.250 0.000 2.578 209 K HA 0.185 4.506 4.320 0.000 0.000 0.269 209 K C 0.175 176.670 176.600 -0.175 0.000 0.941 209 K CA 0.199 56.301 56.287 -0.308 0.000 0.847 209 K CB 1.441 33.441 32.500 -0.833 0.000 1.397 209 K HN 0.044 nan 8.250 nan 0.000 0.422 210 T N -0.862 113.630 114.554 -0.104 0.000 3.088 210 T HA -0.040 4.310 4.350 0.000 0.000 0.259 210 T C 0.686 175.369 174.700 -0.028 0.000 1.122 210 T CA 0.265 62.337 62.100 -0.046 0.000 1.095 210 T CB 0.065 68.915 68.868 -0.031 0.000 0.930 210 T HN 0.524 nan 8.240 nan 0.000 0.508 211 Q N 1.862 121.624 119.800 -0.064 0.000 2.332 211 Q HA 0.250 4.590 4.340 0.000 0.000 0.263 211 Q C -0.794 175.258 176.000 0.086 0.000 0.979 211 Q CA -0.230 55.560 55.803 -0.022 0.000 0.885 211 Q CB 0.568 29.253 28.738 -0.089 0.000 1.218 211 Q HN 0.305 nan 8.270 nan 0.000 0.405 212 S N 5.183 120.945 115.700 0.104 0.000 2.584 212 S HA 0.353 4.823 4.470 0.000 0.000 0.273 212 S C -2.248 172.478 174.600 0.210 0.000 1.311 212 S CA -1.055 57.229 58.200 0.140 0.000 1.034 212 S CB 0.828 64.080 63.200 0.086 0.000 0.939 212 S HN 0.608 nan 8.310 nan 0.000 0.513 213 P HA 0.163 nan 4.420 nan 0.000 0.271 213 P C 0.196 177.560 177.300 0.107 0.000 1.216 213 P CA -0.216 62.904 63.100 0.033 0.000 0.776 213 P CB 0.595 31.947 31.700 -0.581 0.000 0.881 214 A N 2.875 125.826 122.820 0.217 0.000 2.019 214 A HA -0.134 4.186 4.320 0.000 0.000 0.219 214 A C 1.229 178.865 177.584 0.088 0.000 1.164 214 A CA 1.399 53.516 52.037 0.133 0.000 0.644 214 A CB -0.745 18.324 19.000 0.116 0.000 0.805 214 A HN 0.538 nan 8.150 nan 0.000 0.449 215 D N -0.745 119.720 120.400 0.108 0.000 2.561 215 D HA 0.067 4.708 4.640 0.000 0.000 0.232 215 D C 1.186 177.438 176.300 -0.081 0.000 1.198 215 D CA 0.014 54.035 54.000 0.035 0.000 0.826 215 D CB 0.311 41.161 40.800 0.084 0.000 0.992 215 D HN 0.538 nan 8.370 nan 0.000 0.490 216 K N 0.559 120.915 120.400 -0.074 0.000 2.063 216 K HA -0.126 4.194 4.320 0.000 0.000 0.208 216 K C 1.761 178.281 176.600 -0.133 0.000 1.048 216 K CA 1.034 57.243 56.287 -0.130 0.000 0.928 216 K CB 0.278 32.775 32.500 -0.005 0.000 0.713 216 K HN -0.113 nan 8.250 nan 0.000 0.442 217 S N 0.686 116.355 115.700 -0.051 0.000 2.383 217 S HA -0.155 4.315 4.470 0.000 0.000 0.227 217 S C 1.771 176.340 174.600 -0.051 0.000 1.026 217 S CA 1.335 59.520 58.200 -0.026 0.000 0.981 217 S CB -0.143 63.061 63.200 0.006 0.000 0.818 217 S HN 0.432 nan 8.310 nan 0.000 0.472 218 E N 0.568 120.738 120.200 -0.048 0.000 2.046 218 E HA -0.089 4.261 4.350 0.000 0.000 0.190 218 E C 1.819 178.346 176.600 -0.121 0.000 0.982 218 E CA 0.634 57.019 56.400 -0.026 0.000 0.800 218 E CB -0.047 29.704 29.700 0.085 0.000 0.756 218 E HN 0.187 nan 8.360 nan 0.000 0.449 219 L N 1.983 123.071 121.223 -0.225 0.000 2.042 219 L HA -0.189 4.151 4.340 0.000 0.000 0.210 219 L C 2.129 178.749 176.870 -0.416 0.000 1.076 219 L CA 1.642 56.237 54.840 -0.408 0.000 0.749 219 L CB -1.189 40.297 42.059 -0.956 0.000 0.893 219 L HN 0.297 nan 8.230 nan 0.000 0.432 220 N N -0.935 117.534 118.700 -0.385 0.000 2.331 220 N HA -0.219 4.521 4.740 0.000 0.000 0.180 220 N C 1.825 177.294 175.510 -0.068 0.000 1.019 220 N CA 0.730 53.754 53.050 -0.044 0.000 0.881 220 N CB 0.330 38.877 38.487 0.099 0.000 0.972 220 N HN 0.343 nan 8.380 nan 0.000 0.435 221 Q N 1.213 120.947 119.800 -0.111 0.000 2.096 221 Q HA 0.066 4.406 4.340 0.000 0.000 0.197 221 Q C 1.963 177.831 176.000 -0.220 0.000 0.964 221 Q CA 1.021 56.748 55.803 -0.126 0.000 0.838 221 Q CB -0.176 28.519 28.738 -0.072 0.000 0.906 221 Q HN 0.401 nan 8.270 nan 0.000 0.444 222 I N 0.496 120.898 120.570 -0.281 0.000 2.163 222 I HA -0.304 3.866 4.170 0.000 0.000 0.243 222 I C 2.243 178.131 176.117 -0.382 0.000 1.085 222 I CA 1.231 62.295 61.300 -0.394 0.000 1.347 222 I CB -0.618 37.111 38.000 -0.453 0.000 1.044 222 I HN 0.295 nan 8.210 nan 0.000 0.408 223 A N 0.474 123.102 122.820 -0.319 0.000 1.933 223 A HA -0.251 4.069 4.320 0.000 0.000 0.218 223 A C 2.399 179.532 177.584 -0.752 0.000 1.175 223 A CA 1.813 53.603 52.037 -0.411 0.000 0.628 223 A CB -0.511 18.479 19.000 -0.018 0.000 0.814 223 A HN 0.362 nan 8.150 nan 0.000 0.444 224 K N -0.305 119.634 120.400 -0.769 0.000 2.097 224 K HA -0.086 4.234 4.320 0.000 0.000 0.205 224 K C 2.157 178.550 176.600 -0.345 0.000 1.050 224 K CA 1.519 57.401 56.287 -0.675 0.000 0.938 224 K CB -0.114 32.202 32.500 -0.306 0.000 0.718 224 K HN 0.455 nan 8.250 nan 0.000 0.442 225 S N 0.364 115.894 115.700 -0.284 0.000 2.371 225 S HA -0.045 4.425 4.470 0.000 0.000 0.224 225 S C 1.964 176.440 174.600 -0.208 0.000 1.029 225 S CA 0.923 59.005 58.200 -0.198 0.000 0.978 225 S CB -0.045 63.051 63.200 -0.173 0.000 0.833 225 S HN 0.478 nan 8.310 nan 0.000 0.466 226 A N 1.148 123.804 122.820 -0.273 0.000 1.873 226 A HA -0.020 4.300 4.320 0.000 0.000 0.215 226 A C 2.292 179.751 177.584 -0.209 0.000 1.186 226 A CA 1.359 53.247 52.037 -0.249 0.000 0.616 226 A CB -0.863 17.945 19.000 -0.319 0.000 0.823 226 A HN 0.332 nan 8.150 nan 0.000 0.442 227 V N -0.265 119.510 119.914 -0.230 0.000 2.515 227 V HA -0.176 3.945 4.120 0.000 0.000 0.250 227 V C 2.968 179.005 176.094 -0.095 0.000 1.058 227 V CA 1.666 63.870 62.300 -0.160 0.000 1.064 227 V CB -0.889 30.897 31.823 -0.061 0.000 0.675 227 V HN 0.610 nan 8.190 nan 0.000 0.461 228 A N -0.094 122.670 122.820 -0.094 0.000 1.930 228 A HA -0.038 4.282 4.320 0.000 0.000 0.217 228 A C 2.393 179.935 177.584 -0.069 0.000 1.175 228 A CA 1.789 53.792 52.037 -0.056 0.000 0.627 228 A CB -0.561 18.407 19.000 -0.053 0.000 0.815 228 A HN 0.540 nan 8.150 nan 0.000 0.443 229 A N -0.388 122.373 122.820 -0.099 0.000 1.930 229 A HA 0.013 4.333 4.320 0.000 0.000 0.217 229 A C 2.170 179.696 177.584 -0.096 0.000 1.175 229 A CA 1.382 53.361 52.037 -0.097 0.000 0.627 229 A CB -0.579 18.351 19.000 -0.117 0.000 0.815 229 A HN 0.572 nan 8.150 nan 0.000 0.443 230 L N -0.191 120.962 121.223 -0.117 0.000 2.017 230 L HA -0.197 4.144 4.340 0.000 0.000 0.208 230 L C 2.335 179.162 176.870 -0.070 0.000 1.073 230 L CA 1.984 56.751 54.840 -0.121 0.000 0.745 230 L CB -0.262 41.643 42.059 -0.256 0.000 0.894 230 L HN 0.308 nan 8.230 nan 0.000 0.432 231 K N -0.497 119.874 120.400 -0.049 0.000 2.283 231 K HA -0.107 4.213 4.320 0.000 0.000 0.202 231 K C 2.088 178.683 176.600 -0.009 0.000 1.048 231 K CA 1.314 57.607 56.287 0.011 0.000 0.948 231 K CB -0.217 32.308 32.500 0.041 0.000 0.742 231 K HN 0.543 nan 8.250 nan 0.000 0.458 232 S N 1.013 116.687 115.700 -0.044 0.000 2.474 232 S HA -0.063 4.408 4.470 0.000 0.000 0.235 232 S C 1.894 176.431 174.600 -0.104 0.000 0.997 232 S CA 0.431 58.597 58.200 -0.056 0.000 0.949 232 S CB -0.226 62.939 63.200 -0.059 0.000 0.766 232 S HN 0.222 nan 8.310 nan 0.000 0.517 233 L N -1.044 120.079 121.223 -0.167 0.000 2.022 233 L HA 0.098 4.438 4.340 0.000 0.000 0.204 233 L C 1.488 178.094 176.870 -0.439 0.000 1.076 233 L CA 1.446 56.045 54.840 -0.402 0.000 0.749 233 L CB -0.089 41.619 42.059 -0.585 0.000 0.903 233 L HN 0.355 nan 8.230 nan 0.000 0.439 234 Y N -1.452 118.859 120.300 0.017 0.000 2.527 234 Y HA 0.331 4.882 4.550 0.000 0.000 0.247 234 Y C 1.273 177.192 175.900 0.032 0.000 1.138 234 Y CA 0.126 58.239 58.100 0.022 0.000 1.228 234 Y CB 0.764 39.237 38.460 0.021 0.000 1.252 234 Y HN 0.283 nan 8.280 nan 0.000 0.531 235 G N 0.057 108.942 108.800 0.143 0.000 2.176 235 G HA2 -0.284 3.676 3.960 0.000 0.000 0.253 235 G HA3 -0.284 3.676 3.960 0.000 0.000 0.253 235 G C 0.337 175.315 174.900 0.131 0.000 0.979 235 G CA 0.352 45.521 45.100 0.114 0.000 0.641 235 G HN 0.234 nan 8.290 nan 0.000 0.530 236 T N 1.480 116.137 114.554 0.173 0.000 2.853 236 T HA 0.446 4.797 4.350 0.000 0.000 0.298 236 T C 0.563 175.410 174.700 0.246 0.000 0.978 236 T CA 0.996 63.219 62.100 0.205 0.000 1.152 236 T CB 1.435 70.462 68.868 0.266 0.000 0.914 236 T HN 0.645 nan 8.240 nan 0.000 0.539 237 S N 3.545 119.371 115.700 0.211 0.000 2.452 237 S HA 0.457 4.927 4.470 0.000 0.000 0.284 237 S C -0.997 173.759 174.600 0.259 0.000 1.171 237 S CA -0.649 57.671 58.200 0.200 0.000 1.064 237 S CB -0.011 63.254 63.200 0.108 0.000 0.967 237 S HN 0.501 nan 8.310 nan 0.000 0.484 238 Y N 3.290 123.636 120.300 0.076 0.000 2.496 238 Y HA 0.555 5.105 4.550 0.000 0.000 0.331 238 Y C 0.611 176.556 175.900 0.075 0.000 1.140 238 Y CA -0.916 57.232 58.100 0.079 0.000 1.166 238 Y CB 1.527 40.043 38.460 0.095 0.000 1.249 238 Y HN 0.578 nan 8.280 nan 0.000 0.479 239 K N 1.519 121.988 120.400 0.115 0.000 2.295 239 K HA 0.603 4.923 4.320 0.000 0.000 0.239 239 K C -1.706 174.970 176.600 0.126 0.000 0.991 239 K CA -0.919 55.394 56.287 0.043 0.000 0.845 239 K CB 2.412 34.857 32.500 -0.091 0.000 1.197 239 K HN 0.598 nan 8.250 nan 0.000 0.441 240 Y N -2.747 117.546 120.300 -0.012 0.000 2.655 240 Y HA 0.789 5.339 4.550 0.000 0.000 0.336 240 Y C -0.196 175.644 175.900 -0.099 0.000 1.154 240 Y CA -0.964 57.118 58.100 -0.031 0.000 1.055 240 Y CB 1.650 40.138 38.460 0.046 0.000 1.295 240 Y HN 0.782 nan 8.280 nan 0.000 0.465 241 G N 0.249 109.007 108.800 -0.070 0.000 2.359 241 G HA2 0.394 4.354 3.960 0.000 0.000 0.303 241 G HA3 0.394 4.354 3.960 0.000 0.000 0.303 241 G C -1.231 173.085 174.900 -0.974 0.000 1.293 241 G CA -0.661 44.160 45.100 -0.464 0.000 0.964 241 G HN 1.422 nan 8.290 nan 0.000 0.531 242 S N -0.594 114.521 115.700 -0.974 0.000 2.564 242 S HA 0.436 4.906 4.470 0.000 0.000 0.278 242 S C 1.804 176.171 174.600 -0.388 0.000 1.333 242 S CA 0.121 57.870 58.200 -0.751 0.000 1.048 242 S CB 0.915 63.898 63.200 -0.362 0.000 0.900 242 S HN 0.828 nan 8.310 nan 0.000 0.505 243 I N 2.032 122.432 120.570 -0.283 0.000 2.145 243 I HA -0.239 3.932 4.170 0.000 0.000 0.244 243 I C 2.339 178.370 176.117 -0.143 0.000 1.075 243 I CA 1.833 63.021 61.300 -0.185 0.000 1.332 243 I CB -0.422 37.521 38.000 -0.095 0.000 1.033 243 I HN 0.763 nan 8.210 nan 0.000 0.410 244 I N 0.547 121.064 120.570 -0.088 0.000 2.493 244 I HA -0.256 3.914 4.170 0.000 0.000 0.254 244 I C 2.457 178.541 176.117 -0.055 0.000 1.160 244 I CA 1.840 63.121 61.300 -0.031 0.000 1.445 244 I CB -0.049 37.945 38.000 -0.009 0.000 1.086 244 I HN 0.392 nan 8.210 nan 0.000 0.433 245 T N -2.782 111.711 114.554 -0.102 0.000 3.057 245 T HA 0.023 4.373 4.350 0.000 0.000 0.254 245 T C 1.473 176.094 174.700 -0.131 0.000 1.094 245 T CA 0.793 62.832 62.100 -0.102 0.000 1.088 245 T CB 0.189 68.992 68.868 -0.108 0.000 0.934 245 T HN 0.258 nan 8.240 nan 0.000 0.497 246 V N -1.359 118.449 119.914 -0.176 0.000 3.645 246 V HA 0.547 4.667 4.120 0.000 0.000 0.275 246 V C 1.269 177.230 176.094 -0.222 0.000 1.356 246 V CA -0.071 62.112 62.300 -0.194 0.000 1.051 246 V CB 0.285 31.979 31.823 -0.215 0.000 0.828 246 V HN 0.545 nan 8.190 nan 0.000 0.441 247 I N -1.008 119.401 120.570 -0.269 0.000 3.620 247 I HA 0.392 4.562 4.170 0.000 0.000 0.255 247 I C -0.106 175.790 176.117 -0.368 0.000 1.124 247 I CA 0.056 61.092 61.300 -0.439 0.000 1.526 247 I CB 1.379 38.964 38.000 -0.691 0.000 1.681 247 I HN 0.408 nan 8.210 nan 0.000 0.420 248 Y N -0.312 119.954 120.300 -0.056 0.000 2.814 248 Y HA 0.367 4.917 4.550 0.000 0.000 0.348 248 Y C -0.746 175.141 175.900 -0.022 0.000 1.245 248 Y CA -1.398 56.679 58.100 -0.038 0.000 1.086 248 Y CB -0.117 38.325 38.460 -0.030 0.000 1.373 248 Y HN 0.098 nan 8.280 nan 0.000 0.451 249 Q N 1.375 121.325 119.800 0.251 0.000 2.313 249 Q HA 0.633 4.973 4.340 0.000 0.000 0.266 249 Q C -1.068 175.051 176.000 0.198 0.000 0.989 249 Q CA 0.203 56.106 55.803 0.166 0.000 0.890 249 Q CB 0.671 29.462 28.738 0.088 0.000 1.200 249 Q HN 0.968 nan 8.270 nan 0.000 0.396 250 A N 3.009 125.950 122.820 0.201 0.000 2.480 250 A HA 0.427 4.747 4.320 0.000 0.000 0.289 250 A C -0.918 176.779 177.584 0.188 0.000 1.044 250 A CA -0.562 51.581 52.037 0.177 0.000 0.761 250 A CB 1.313 20.477 19.000 0.272 0.000 1.289 250 A HN 0.742 nan 8.150 nan 0.000 0.401 251 S N 1.447 117.231 115.700 0.141 0.000 2.541 251 S HA 0.669 5.139 4.470 0.000 0.000 0.283 251 S C 0.864 175.531 174.600 0.111 0.000 1.196 251 S CA 0.410 58.692 58.200 0.137 0.000 1.062 251 S CB 1.266 64.495 63.200 0.049 0.000 1.009 251 S HN 2.667 nan 8.310 nan 0.000 0.502 252 G N 1.693 110.571 108.800 0.129 0.000 2.165 252 G HA2 -0.022 3.938 3.960 0.000 0.000 0.226 252 G HA3 -0.022 3.938 3.960 0.000 0.000 0.226 252 G C 0.419 175.503 174.900 0.307 0.000 1.035 252 G CA -0.313 44.923 45.100 0.225 0.000 0.744 252 G HN 1.337 nan 8.290 nan 0.000 0.501 253 G N -1.259 107.674 108.800 0.222 0.000 2.507 253 G HA2 0.589 4.550 3.960 0.000 0.000 0.271 253 G HA3 0.589 4.550 3.960 0.000 0.000 0.271 253 G C 1.257 176.047 174.900 -0.184 0.000 1.189 253 G CA 0.200 45.358 45.100 0.097 0.000 0.859 253 G HN 0.763 nan 8.290 nan 0.000 0.542 254 V N 2.067 121.613 119.914 -0.614 0.000 2.219 254 V HA -0.259 3.861 4.120 0.000 0.000 0.248 254 V C 2.811 178.613 176.094 -0.487 0.000 1.053 254 V CA 2.395 63.989 62.300 -1.176 0.000 1.009 254 V CB -1.053 30.310 31.823 -0.767 0.000 0.636 254 V HN 0.809 nan 8.190 nan 0.000 0.445 255 I N -1.282 119.180 120.570 -0.180 0.000 2.614 255 I HA -0.136 4.035 4.170 0.000 0.000 0.258 255 I C 1.877 178.002 176.117 0.013 0.000 1.189 255 I CA 1.767 63.025 61.300 -0.070 0.000 1.462 255 I CB -0.682 37.340 38.000 0.036 0.000 1.092 255 I HN 0.187 nan 8.210 nan 0.000 0.442 256 D N 0.710 121.185 120.400 0.124 0.000 2.178 256 D HA -0.171 4.469 4.640 0.000 0.000 0.202 256 D C 1.599 178.119 176.300 0.366 0.000 0.974 256 D CA 1.211 55.423 54.000 0.354 0.000 0.841 256 D CB -0.264 40.898 40.800 0.604 0.000 0.953 256 D HN 0.666 nan 8.370 nan 0.000 0.478 257 W N 1.739 123.073 121.300 0.055 0.000 2.407 257 W HA -0.169 4.491 4.660 0.000 0.000 0.305 257 W C 2.431 178.927 176.519 -0.039 0.000 1.196 257 W CA 2.627 60.001 57.345 0.047 0.000 1.311 257 W CB -0.603 28.917 29.460 0.101 0.000 1.135 257 W HN -0.018 nan 8.180 nan 0.000 0.514 258 T N -2.232 112.254 114.554 -0.113 0.000 2.867 258 T HA -0.309 4.041 4.350 0.000 0.000 0.268 258 T C 1.694 176.221 174.700 -0.288 0.000 1.057 258 T CA 1.512 63.372 62.100 -0.401 0.000 1.136 258 T CB -1.204 67.301 68.868 -0.605 0.000 0.874 258 T HN 0.323 nan 8.240 nan 0.000 0.466 259 Y N 2.674 122.830 120.300 -0.240 0.000 2.263 259 Y HA 0.094 4.644 4.550 0.000 0.000 0.292 259 Y C 1.934 177.736 175.900 -0.163 0.000 1.130 259 Y CA 1.058 59.040 58.100 -0.197 0.000 1.179 259 Y CB -0.477 37.858 38.460 -0.209 0.000 0.998 259 Y HN 0.125 nan 8.280 nan 0.000 0.532 260 N N -0.018 118.629 118.700 -0.088 0.000 2.550 260 N HA -0.086 4.654 4.740 0.000 0.000 0.186 260 N C 0.843 176.131 175.510 -0.370 0.000 1.110 260 N CA 0.655 53.610 53.050 -0.158 0.000 0.912 260 N CB -0.091 38.408 38.487 0.020 0.000 0.968 260 N HN 0.475 nan 8.380 nan 0.000 0.448 261 Q N -0.747 118.731 119.800 -0.537 0.000 2.280 261 Q HA 0.244 4.584 4.340 0.000 0.000 0.201 261 Q C 0.809 176.585 176.000 -0.373 0.000 0.890 261 Q CA 0.038 55.510 55.803 -0.551 0.000 0.947 261 Q CB 0.470 28.697 28.738 -0.853 0.000 1.081 261 Q HN 0.371 nan 8.270 nan 0.000 0.502 262 G N 1.241 109.813 108.800 -0.380 0.000 2.175 262 G HA2 -0.235 3.726 3.960 0.000 0.000 0.244 262 G HA3 -0.235 3.726 3.960 0.000 0.000 0.244 262 G C 0.263 174.994 174.900 -0.282 0.000 0.982 262 G CA -0.281 44.618 45.100 -0.336 0.000 0.641 262 G HN 0.366 nan 8.290 nan 0.000 0.527 263 I N 1.583 122.009 120.570 -0.240 0.000 2.278 263 I HA 0.139 4.310 4.170 0.000 0.000 0.300 263 I C 1.776 177.850 176.117 -0.072 0.000 1.174 263 I CA -0.163 61.076 61.300 -0.102 0.000 1.347 263 I CB 0.674 38.670 38.000 -0.007 0.000 1.473 263 I HN 0.063 nan 8.210 nan 0.000 0.595 264 K N 3.839 124.117 120.400 -0.204 0.000 2.063 264 K HA -0.156 4.164 4.320 0.000 0.000 0.208 264 K C 0.121 176.698 176.600 -0.039 0.000 1.048 264 K CA 1.501 57.668 56.287 -0.200 0.000 0.928 264 K CB 0.059 32.213 32.500 -0.576 0.000 0.713 264 K HN 0.412 nan 8.250 nan 0.000 0.442 265 Y N 0.901 121.277 120.300 0.126 0.000 2.767 265 Y HA 0.166 4.717 4.550 0.000 0.000 0.354 265 Y C -0.321 175.645 175.900 0.111 0.000 1.292 265 Y CA -0.547 57.624 58.100 0.118 0.000 1.749 265 Y CB 0.152 38.813 38.460 0.336 0.000 1.841 265 Y HN -0.226 nan 8.280 nan 0.000 0.454 266 S N 2.634 118.313 115.700 -0.035 0.000 2.448 266 S HA 0.594 5.064 4.470 0.000 0.000 0.320 266 S C -0.742 173.751 174.600 -0.180 0.000 1.071 266 S CA -0.428 57.806 58.200 0.056 0.000 1.113 266 S CB 0.044 63.279 63.200 0.058 0.000 0.972 266 S HN 0.259 nan 8.310 nan 0.000 0.465 267 F N 1.140 121.260 119.950 0.282 0.000 2.577 267 F HA 0.636 5.164 4.527 0.001 0.000 0.318 267 F C 0.521 176.496 175.800 0.291 0.000 1.065 267 F CA -0.727 57.412 58.000 0.231 0.000 0.929 267 F CB 2.002 41.127 39.000 0.207 0.000 1.237 267 F HN 0.395 nan 8.300 nan 0.000 0.468 268 S N 2.065 118.012 115.700 0.413 0.000 2.594 268 S HA 0.695 5.165 4.470 0.000 0.000 0.296 268 S C -1.325 173.478 174.600 0.340 0.000 1.124 268 S CA -0.396 58.046 58.200 0.403 0.000 1.011 268 S CB 0.345 63.690 63.200 0.243 0.000 1.016 268 S HN 0.369 nan 8.310 nan 0.000 0.485 269 F N 2.454 122.604 119.950 0.334 0.000 2.399 269 F HA 0.548 5.075 4.527 0.001 0.000 0.328 269 F C 0.676 176.662 175.800 0.310 0.000 1.084 269 F CA -0.581 57.609 58.000 0.317 0.000 1.053 269 F CB 1.371 40.562 39.000 0.318 0.000 1.209 269 F HN 0.440 nan 8.300 nan 0.000 0.502 270 E N 3.904 124.328 120.200 0.372 0.000 2.235 270 E HA 0.318 4.668 4.350 0.000 0.000 0.252 270 E C -0.425 176.330 176.600 0.258 0.000 0.886 270 E CA -0.249 56.314 56.400 0.271 0.000 0.767 270 E CB 1.851 31.577 29.700 0.043 0.000 1.205 270 E HN 0.481 nan 8.360 nan 0.000 0.421 271 L N 1.324 122.763 121.223 0.360 0.000 2.671 271 L HA 0.373 4.713 4.340 0.000 0.000 0.188 271 L C 1.215 178.231 176.870 0.243 0.000 1.165 271 L CA -0.681 54.386 54.840 0.379 0.000 0.926 271 L CB 0.219 42.500 42.059 0.369 0.000 1.664 271 L HN 0.245 nan 8.230 nan 0.000 0.512 272 R N 0.243 120.888 120.500 0.242 0.000 2.679 272 R HA 0.051 4.391 4.340 0.000 0.000 0.269 272 R C -0.648 175.753 176.300 0.167 0.000 1.076 272 R CA -0.418 55.781 56.100 0.165 0.000 1.160 272 R CB 0.438 30.822 30.300 0.139 0.000 1.054 272 R HN 0.594 nan 8.270 nan 0.000 0.507 273 D N -0.772 119.672 120.400 0.073 0.000 2.443 273 D HA 0.038 4.679 4.640 0.000 0.000 0.249 273 D C 0.587 176.931 176.300 0.072 0.000 1.218 273 D CA -0.258 53.758 54.000 0.027 0.000 1.108 273 D CB -0.195 40.575 40.800 -0.050 0.000 1.197 273 D HN 0.493 nan 8.370 nan 0.000 0.600 274 T N -5.436 109.124 114.554 0.011 0.000 3.252 274 T HA 0.583 4.933 4.350 0.000 0.000 0.286 274 T C 0.980 175.695 174.700 0.024 0.000 1.013 274 T CA 0.163 62.313 62.100 0.083 0.000 0.914 274 T CB -0.109 68.772 68.868 0.022 0.000 1.131 274 T HN 0.884 nan 8.240 nan 0.000 0.529 275 G N 2.736 111.411 108.800 -0.208 0.000 2.551 275 G HA2 -0.201 3.759 3.960 0.000 0.000 0.186 275 G HA3 -0.201 3.759 3.960 0.000 0.000 0.186 275 G C 1.190 175.910 174.900 -0.300 0.000 1.002 275 G CA 0.010 44.916 45.100 -0.323 0.000 0.723 275 G HN 0.544 nan 8.290 nan 0.000 0.481 276 R N 0.345 120.720 120.500 -0.208 0.000 2.148 276 R HA 0.197 4.538 4.340 0.000 0.000 0.223 276 R C 1.997 178.184 176.300 -0.188 0.000 1.088 276 R CA 0.998 57.002 56.100 -0.159 0.000 0.985 276 R CB -0.136 30.105 30.300 -0.099 0.000 0.880 276 R HN 0.310 nan 8.270 nan 0.000 0.451 277 R N 0.130 120.483 120.500 -0.245 0.000 2.342 277 R HA 0.210 4.550 4.340 0.000 0.000 0.204 277 R C 1.203 177.272 176.300 -0.384 0.000 0.882 277 R CA 0.678 56.640 56.100 -0.229 0.000 1.041 277 R CB 0.579 30.795 30.300 -0.140 0.000 1.188 277 R HN 0.396 nan 8.270 nan 0.000 0.598 278 G N 1.801 110.178 108.800 -0.704 0.000 2.596 278 G HA2 -0.380 3.580 3.960 0.000 0.000 0.304 278 G HA3 -0.380 3.580 3.960 0.000 0.000 0.304 278 G C 0.573 175.077 174.900 -0.662 0.000 1.189 278 G CA 0.591 44.859 45.100 -1.387 0.000 0.986 278 G HN 0.193 nan 8.290 nan 0.000 0.548 279 F N 0.905 120.772 119.950 -0.138 0.000 2.558 279 F HA 0.327 4.855 4.527 0.000 0.000 0.298 279 F C 2.127 177.842 175.800 -0.141 0.000 1.119 279 F CA 0.772 58.755 58.000 -0.028 0.000 1.451 279 F CB -0.175 38.800 39.000 -0.043 0.000 1.091 279 F HN 0.137 nan 8.300 nan 0.000 0.563 280 L N 1.098 122.305 121.223 -0.026 0.000 2.934 280 L HA 0.171 4.511 4.340 0.000 0.000 0.233 280 L C -0.140 176.719 176.870 -0.019 0.000 1.358 280 L CA -0.525 54.262 54.840 -0.090 0.000 1.233 280 L CB -0.316 41.675 42.059 -0.112 0.000 1.594 280 L HN -0.039 nan 8.230 nan 0.000 0.439 281 L N 2.510 123.767 121.223 0.057 0.000 2.462 281 L HA 0.233 4.573 4.340 0.000 0.000 0.272 281 L C -1.954 175.039 176.870 0.204 0.000 1.166 281 L CA -1.076 53.830 54.840 0.110 0.000 0.880 281 L CB 0.087 42.248 42.059 0.170 0.000 1.142 281 L HN 0.014 nan 8.230 nan 0.000 0.473 282 P HA 0.023 nan 4.420 nan 0.000 0.264 282 P C 0.021 177.361 177.300 0.067 0.000 1.193 282 P CA 0.198 63.356 63.100 0.096 0.000 0.763 282 P CB 0.754 32.469 31.700 0.025 0.000 0.810 283 A N 3.238 126.079 122.820 0.035 0.000 2.131 283 A HA -0.170 4.151 4.320 0.000 0.000 0.220 283 A C 1.958 179.449 177.584 -0.156 0.000 1.158 283 A CA 1.929 53.846 52.037 -0.200 0.000 0.665 283 A CB -1.291 17.562 19.000 -0.245 0.000 0.795 283 A HN 0.592 nan 8.150 nan 0.000 0.460 284 S N -1.067 114.585 115.700 -0.080 0.000 2.561 284 S HA -0.059 4.411 4.470 0.000 0.000 0.225 284 S C 1.422 175.966 174.600 -0.094 0.000 0.977 284 S CA 0.857 59.010 58.200 -0.079 0.000 0.926 284 S CB -0.195 62.972 63.200 -0.056 0.000 0.769 284 S HN 0.706 nan 8.310 nan 0.000 0.533 285 Q N -0.019 119.731 119.800 -0.083 0.000 2.319 285 Q HA 0.359 4.699 4.340 0.000 0.000 0.202 285 Q C 1.497 177.434 176.000 -0.105 0.000 0.896 285 Q CA -0.068 55.679 55.803 -0.094 0.000 0.942 285 Q CB -0.063 28.649 28.738 -0.044 0.000 1.083 285 Q HN 0.591 nan 8.270 nan 0.000 0.510 286 I N 0.649 121.144 120.570 -0.125 0.000 2.179 286 I HA -0.312 3.859 4.170 0.000 0.000 0.242 286 I C 2.099 178.077 176.117 -0.232 0.000 1.088 286 I CA 1.446 62.659 61.300 -0.145 0.000 1.357 286 I CB -0.173 37.708 38.000 -0.199 0.000 1.051 286 I HN 0.227 nan 8.210 nan 0.000 0.409 287 I N 0.567 120.994 120.570 -0.237 0.000 2.163 287 I HA -0.159 4.011 4.170 0.000 0.000 0.240 287 I C -0.389 175.500 176.117 -0.379 0.000 1.081 287 I CA 1.301 62.378 61.300 -0.371 0.000 1.353 287 I CB -1.967 35.934 38.000 -0.165 0.000 1.054 287 I HN 0.134 nan 8.210 nan 0.000 0.407 288 P HA -0.172 nan 4.420 nan 0.000 0.216 288 P C 1.670 178.913 177.300 -0.096 0.000 1.154 288 P CA 1.793 64.754 63.100 -0.232 0.000 0.865 288 P CB -0.217 31.159 31.700 -0.540 0.000 0.789 289 T N -0.611 113.868 114.554 -0.125 0.000 2.708 289 T HA -0.137 4.213 4.350 0.000 0.000 0.266 289 T C 1.921 176.579 174.700 -0.071 0.000 1.037 289 T CA 1.780 63.867 62.100 -0.022 0.000 1.146 289 T CB -0.997 67.879 68.868 0.013 0.000 0.865 289 T HN 0.069 nan 8.240 nan 0.000 0.435 290 A N 1.348 123.980 122.820 -0.314 0.000 1.902 290 A HA -0.166 4.154 4.320 0.000 0.000 0.217 290 A C 2.305 179.649 177.584 -0.400 0.000 1.181 290 A CA 1.544 53.304 52.037 -0.462 0.000 0.623 290 A CB -0.669 17.674 19.000 -1.094 0.000 0.818 290 A HN 0.552 nan 8.150 nan 0.000 0.443 291 Q N -0.363 119.051 119.800 -0.643 0.000 2.061 291 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 291 Q C 2.137 178.170 176.000 0.055 0.000 0.984 291 Q CA 1.760 57.384 55.803 -0.298 0.000 0.846 291 Q CB -0.310 28.366 28.738 -0.103 0.000 0.902 291 Q HN 0.969 nan 8.270 nan 0.000 0.421 292 E N 0.239 120.492 120.200 0.090 0.000 2.204 292 E HA -0.156 4.195 4.350 0.000 0.000 0.194 292 E C 1.863 178.494 176.600 0.053 0.000 0.989 292 E CA 1.607 58.055 56.400 0.081 0.000 0.824 292 E CB -0.294 29.497 29.700 0.151 0.000 0.756 292 E HN 0.254 nan 8.360 nan 0.000 0.477 293 T N -1.385 113.228 114.554 0.098 0.000 3.088 293 T HA -0.119 4.232 4.350 0.000 0.000 0.259 293 T C 1.339 176.014 174.700 -0.043 0.000 1.122 293 T CA 0.294 62.415 62.100 0.034 0.000 1.095 293 T CB -0.572 68.316 68.868 0.035 0.000 0.930 293 T HN 0.511 nan 8.240 nan 0.000 0.508 294 W N 0.795 122.061 121.300 -0.057 0.000 2.436 294 W HA -0.021 4.639 4.660 0.001 0.000 0.284 294 W C 1.272 177.716 176.519 -0.126 0.000 1.225 294 W CA 0.035 57.304 57.345 -0.127 0.000 1.271 294 W CB -0.233 29.319 29.460 0.155 0.000 1.114 294 W HN 0.263 nan 8.180 nan 0.000 0.559 295 L N 1.571 122.756 121.223 -0.063 0.000 2.083 295 L HA -0.139 4.202 4.340 0.000 0.000 0.209 295 L C 2.810 179.544 176.870 -0.227 0.000 1.083 295 L CA 2.425 57.174 54.840 -0.153 0.000 0.752 295 L CB -1.561 40.455 42.059 -0.072 0.000 0.899 295 L HN -0.004 nan 8.230 nan 0.000 0.433 296 A N -1.579 121.129 122.820 -0.187 0.000 1.929 296 A HA -0.114 4.206 4.320 0.000 0.000 0.216 296 A C 2.169 179.620 177.584 -0.222 0.000 1.176 296 A CA 1.068 53.017 52.037 -0.148 0.000 0.628 296 A CB -0.623 18.405 19.000 0.046 0.000 0.816 296 A HN 0.293 nan 8.150 nan 0.000 0.444 297 L N -0.315 120.684 121.223 -0.373 0.000 2.141 297 L HA -0.014 4.327 4.340 0.000 0.000 0.209 297 L C 2.297 178.836 176.870 -0.551 0.000 1.094 297 L CA 1.206 55.752 54.840 -0.490 0.000 0.763 297 L CB -0.504 41.107 42.059 -0.748 0.000 0.908 297 L HN 0.383 nan 8.230 nan 0.000 0.437 298 L N -1.610 119.199 121.223 -0.691 0.000 2.027 298 L HA -0.214 4.127 4.340 0.000 0.000 0.206 298 L C 2.283 178.969 176.870 -0.308 0.000 1.074 298 L CA 1.596 56.097 54.840 -0.565 0.000 0.745 298 L CB -0.667 41.048 42.059 -0.574 0.000 0.898 298 L HN 0.228 nan 8.230 nan 0.000 0.433 299 T N 0.123 114.513 114.554 -0.273 0.000 2.759 299 T HA -0.172 4.178 4.350 0.000 0.000 0.269 299 T C 1.846 176.428 174.700 -0.197 0.000 1.042 299 T CA 1.324 63.303 62.100 -0.202 0.000 1.140 299 T CB -0.182 68.563 68.868 -0.205 0.000 0.864 299 T HN 0.208 nan 8.240 nan 0.000 0.455 300 I N 0.402 120.822 120.570 -0.251 0.000 2.315 300 I HA -0.127 4.043 4.170 0.000 0.000 0.248 300 I C 2.481 178.522 176.117 -0.126 0.000 1.117 300 I CA 1.175 62.325 61.300 -0.250 0.000 1.404 300 I CB -0.297 37.526 38.000 -0.294 0.000 1.071 300 I HN 0.255 nan 8.210 nan 0.000 0.419 301 M N -0.219 119.304 119.600 -0.129 0.000 2.156 301 M HA -0.151 4.329 4.480 0.000 0.000 0.264 301 M C 2.202 178.474 176.300 -0.048 0.000 1.067 301 M CA 1.421 56.680 55.300 -0.068 0.000 1.131 301 M CB -0.326 32.218 32.600 -0.093 0.000 1.368 301 M HN 0.102 nan 8.290 nan 0.000 0.416 302 E N -0.447 119.709 120.200 -0.073 0.000 2.118 302 E HA -0.244 4.106 4.350 0.000 0.000 0.195 302 E C 1.741 178.310 176.600 -0.051 0.000 0.992 302 E CA 1.549 57.914 56.400 -0.058 0.000 0.804 302 E CB -0.531 29.130 29.700 -0.066 0.000 0.741 302 E HN 0.616 nan 8.360 nan 0.000 0.458 303 H N 0.191 119.168 119.070 -0.154 0.000 2.395 303 H HA -0.020 4.536 4.556 0.000 0.000 0.299 303 H C 1.873 177.102 175.328 -0.165 0.000 1.070 303 H CA 2.079 58.014 56.048 -0.188 0.000 1.356 303 H CB 0.151 29.733 29.762 -0.300 0.000 1.401 303 H HN 0.023 nan 8.280 nan 0.000 0.524 304 T N 1.002 115.545 114.554 -0.018 0.000 2.720 304 T HA -0.174 4.176 4.350 0.000 0.000 0.268 304 T C 1.991 176.729 174.700 0.064 0.000 1.037 304 T CA 1.313 63.470 62.100 0.095 0.000 1.144 304 T CB -0.434 68.529 68.868 0.158 0.000 0.864 304 T HN 0.196 nan 8.240 nan 0.000 0.444 305 L N 1.854 123.081 121.223 0.006 0.000 2.017 305 L HA -0.046 4.294 4.340 0.000 0.000 0.208 305 L C 1.953 178.800 176.870 -0.039 0.000 1.073 305 L CA 1.726 56.560 54.840 -0.011 0.000 0.745 305 L CB -0.700 41.340 42.059 -0.032 0.000 0.894 305 L HN 0.096 nan 8.230 nan 0.000 0.432 306 N N 0.021 118.663 118.700 -0.097 0.000 2.331 306 N HA -0.070 4.670 4.740 0.000 0.000 0.180 306 N C 0.139 175.576 175.510 -0.121 0.000 1.019 306 N CA 0.858 53.832 53.050 -0.126 0.000 0.881 306 N CB -0.242 38.128 38.487 -0.195 0.000 0.972 306 N HN 0.449 nan 8.380 nan 0.000 0.435 307 N N 0.850 119.479 118.700 -0.120 0.000 2.813 307 N HA 0.155 4.895 4.740 0.000 0.000 0.282 307 N C -0.628 174.924 175.510 0.070 0.000 1.748 307 N CA -0.032 52.978 53.050 -0.066 0.000 0.860 307 N CB 0.978 39.369 38.487 -0.161 0.000 1.204 307 N HN -0.048 nan 8.380 nan 0.000 0.490 308 S N 0.000 115.724 115.700 0.039 0.000 2.498 308 S HA 0.000 4.470 4.470 0.000 0.000 0.327 308 S CA 0.000 58.232 58.200 0.053 0.000 1.107 308 S CB 0.000 63.215 63.200 0.024 0.000 0.593 308 S HN 0.000 nan 8.310 nan 0.000 0.517