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 3n8h_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXIIADNIKQ FHSIRNSLIK QQKIGFVPTX GALHNGHISL IKKAKSENDV DATA SEQUENCE VIVSIFVNPT QFNNPNDYQT YPNQLQQDIQ ILASLDVDVL FNPSEKDIYP DATA SEQUENCE DGNLLRIEPK LEIANILEGK SRPGHFSGXL TVVLKLLQIT KPNNLYLGEK DATA SEQUENCE DYQQVXLIKQ LVKDFFINTK IIVCPTQRQP SGLPLSSRNK NLTSTDIEIA DATA SEQUENCE NKIYEILRQD DFSNLEELTN KINSTGAKLQ YIQKLNNRIF LAFYIGKVRL DATA SEQUENCE IDNFLKETGP SC 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.597 177.584 0.021 0.000 1.274 0 A CA 0.000 52.047 52.037 0.016 0.000 0.836 0 A CB 0.000 19.008 19.000 0.013 0.000 0.831 3 I N 5.204 125.822 120.570 0.080 0.000 2.312 3 I HA 0.610 4.776 4.170 -0.007 0.000 0.290 3 I C 0.324 176.515 176.117 0.122 0.000 1.008 3 I CA -0.401 60.958 61.300 0.099 0.000 1.226 3 I CB 1.646 39.687 38.000 0.068 0.000 1.371 3 I HN 0.628 nan 8.210 nan 0.000 0.468 4 A N 4.455 127.392 122.820 0.194 0.000 2.277 4 A HA 0.433 4.749 4.320 -0.007 0.000 0.318 4 A C 0.060 177.794 177.584 0.251 0.000 1.339 4 A CA -0.676 51.508 52.037 0.246 0.000 0.875 4 A CB 0.043 19.267 19.000 0.374 0.000 1.158 4 A HN 0.820 nan 8.150 nan 0.000 0.514 5 D N 0.992 121.477 120.400 0.141 0.000 2.342 5 D HA 0.171 4.807 4.640 -0.007 0.000 0.221 5 D C 0.051 176.389 176.300 0.063 0.000 1.101 5 D CA 0.101 54.139 54.000 0.062 0.000 0.837 5 D CB -0.164 40.658 40.800 0.037 0.000 0.938 5 D HN 0.555 nan 8.370 nan 0.000 0.508 6 N N -1.434 117.362 118.700 0.160 0.000 3.046 6 N HA 0.164 4.900 4.740 -0.007 0.000 0.243 6 N C 0.010 175.645 175.510 0.208 0.000 1.452 6 N CA -0.892 52.248 53.050 0.150 0.000 0.882 6 N CB 0.578 39.110 38.487 0.076 0.000 1.425 6 N HN -0.261 nan 8.380 nan 0.000 0.517 7 I N -0.165 120.469 120.570 0.106 0.000 2.142 7 I HA -0.160 4.006 4.170 -0.007 0.000 0.240 7 I C 1.840 177.894 176.117 -0.106 0.000 1.078 7 I CA 1.464 62.722 61.300 -0.070 0.000 1.343 7 I CB -1.151 36.800 38.000 -0.081 0.000 1.046 7 I HN 0.620 nan 8.210 nan 0.000 0.405 8 K N 0.915 121.339 120.400 0.040 0.000 2.034 8 K HA -0.226 4.090 4.320 -0.007 0.000 0.214 8 K C 2.142 178.775 176.600 0.056 0.000 1.051 8 K CA 1.470 57.810 56.287 0.089 0.000 0.931 8 K CB -0.703 31.841 32.500 0.073 0.000 0.715 8 K HN 0.338 nan 8.250 nan 0.000 0.446 9 Q N -1.296 118.538 119.800 0.057 0.000 2.135 9 Q HA -0.163 4.172 4.340 -0.007 0.000 0.204 9 Q C 1.984 178.001 176.000 0.028 0.000 0.981 9 Q CA 1.522 57.357 55.803 0.053 0.000 0.856 9 Q CB -0.121 28.670 28.738 0.087 0.000 0.902 9 Q HN 0.318 nan 8.270 nan 0.000 0.425 10 F N 0.062 119.930 119.950 -0.136 0.000 2.187 10 F HA -0.166 4.357 4.527 -0.008 0.000 0.295 10 F C 2.115 177.770 175.800 -0.243 0.000 1.091 10 F CA 1.261 59.097 58.000 -0.273 0.000 1.308 10 F CB -0.142 38.485 39.000 -0.621 0.000 1.030 10 F HN 0.163 nan 8.300 nan 0.000 0.487 11 H N -0.305 118.667 119.070 -0.162 0.000 2.352 11 H HA -0.116 4.437 4.556 -0.005 0.000 0.299 11 H C 2.516 177.691 175.328 -0.255 0.000 1.097 11 H CA 1.434 57.353 56.048 -0.216 0.000 1.311 11 H CB -0.818 28.893 29.762 -0.084 0.000 1.377 11 H HN 0.238 nan 8.280 nan 0.000 0.504 12 S N 0.653 116.318 115.700 -0.058 0.000 2.377 12 S HA -0.175 4.291 4.470 -0.007 0.000 0.224 12 S C 2.275 176.779 174.600 -0.161 0.000 1.042 12 S CA 1.523 59.674 58.200 -0.083 0.000 1.086 12 S CB -0.500 62.669 63.200 -0.051 0.000 0.995 12 S HN 0.265 nan 8.310 nan 0.000 0.428 13 I N 1.705 122.133 120.570 -0.237 0.000 2.226 13 I HA -0.116 4.050 4.170 -0.007 0.000 0.245 13 I C 2.257 178.173 176.117 -0.335 0.000 1.100 13 I CA 1.380 62.528 61.300 -0.253 0.000 1.374 13 I CB -0.401 37.462 38.000 -0.227 0.000 1.057 13 I HN 0.040 nan 8.210 nan 0.000 0.413 14 R N 1.248 121.403 120.500 -0.575 0.000 2.091 14 R HA -0.141 4.195 4.340 -0.007 0.000 0.238 14 R C 1.798 177.950 176.300 -0.247 0.000 1.136 14 R CA 1.904 57.698 56.100 -0.511 0.000 0.959 14 R CB -0.918 28.950 30.300 -0.719 0.000 0.856 14 R HN 0.414 nan 8.270 nan 0.000 0.437 15 N N -0.264 118.319 118.700 -0.195 0.000 2.550 15 N HA -0.048 4.688 4.740 -0.007 0.000 0.186 15 N C 0.825 176.276 175.510 -0.098 0.000 1.110 15 N CA 1.164 54.143 53.050 -0.119 0.000 0.912 15 N CB 0.126 38.554 38.487 -0.098 0.000 0.968 15 N HN 0.332 nan 8.380 nan 0.000 0.448 16 S N -0.327 115.308 115.700 -0.109 0.000 2.558 16 S HA 0.165 4.631 4.470 -0.007 0.000 0.217 16 S C 0.833 175.392 174.600 -0.068 0.000 0.975 16 S CA -0.142 58.010 58.200 -0.080 0.000 0.912 16 S CB 0.149 63.302 63.200 -0.078 0.000 0.776 16 S HN 0.133 nan 8.310 nan 0.000 0.526 17 L N 2.078 123.254 121.223 -0.078 0.000 2.349 17 L HA 0.432 4.767 4.340 -0.007 0.000 0.275 17 L C 0.162 177.007 176.870 -0.041 0.000 1.115 17 L CA -0.728 54.078 54.840 -0.056 0.000 0.820 17 L CB 0.377 42.400 42.059 -0.060 0.000 1.135 17 L HN 0.153 nan 8.230 nan 0.000 0.445 18 I N 3.192 123.746 120.570 -0.027 0.000 2.662 18 I HA 0.019 4.184 4.170 -0.007 0.000 0.291 18 I C 1.527 177.636 176.117 -0.013 0.000 1.046 18 I CA -0.256 61.032 61.300 -0.020 0.000 1.361 18 I CB 1.097 39.088 38.000 -0.015 0.000 1.429 18 I HN 0.651 nan 8.210 nan 0.000 0.558 19 K N 4.176 124.570 120.400 -0.011 0.000 2.280 19 K HA -0.164 4.152 4.320 -0.007 0.000 0.202 19 K C 0.894 177.495 176.600 0.002 0.000 1.047 19 K CA 1.080 57.364 56.287 -0.005 0.000 0.942 19 K CB -0.290 32.207 32.500 -0.005 0.000 0.739 19 K HN 0.652 nan 8.250 nan 0.000 0.457 20 Q N 1.326 121.127 119.800 0.001 0.000 2.291 20 Q HA -0.070 4.266 4.340 -0.007 0.000 0.206 20 Q C 0.234 176.241 176.000 0.011 0.000 0.976 20 Q CA 1.170 56.977 55.803 0.006 0.000 0.875 20 Q CB -0.272 28.468 28.738 0.003 0.000 0.927 20 Q HN 0.582 nan 8.270 nan 0.000 0.450 21 Q N 1.486 121.292 119.800 0.009 0.000 2.314 21 Q HA 0.177 4.513 4.340 -0.007 0.000 0.257 21 Q C -0.447 175.569 176.000 0.026 0.000 0.975 21 Q CA -0.162 55.651 55.803 0.015 0.000 0.933 21 Q CB 0.865 29.608 28.738 0.008 0.000 1.195 21 Q HN -0.024 nan 8.270 nan 0.000 0.426 22 K N 3.390 123.813 120.400 0.037 0.000 2.416 22 K HA 0.196 4.512 4.320 -0.007 0.000 0.283 22 K C -0.200 176.442 176.600 0.070 0.000 1.037 22 K CA 0.230 56.551 56.287 0.055 0.000 0.995 22 K CB 0.555 33.093 32.500 0.063 0.000 0.938 22 K HN 0.527 nan 8.250 nan 0.000 0.475 23 I N 1.881 122.502 120.570 0.085 0.000 2.339 23 I HA 0.209 4.375 4.170 -0.007 0.000 0.290 23 I C 0.711 176.934 176.117 0.177 0.000 0.994 23 I CA -0.630 60.736 61.300 0.109 0.000 1.191 23 I CB 1.719 39.772 38.000 0.087 0.000 1.343 23 I HN 0.563 nan 8.210 nan 0.000 0.458 24 G N 5.884 114.813 108.800 0.215 0.000 2.379 24 G HA2 0.573 4.529 3.960 -0.007 0.000 0.327 24 G HA3 0.573 4.529 3.960 -0.007 0.000 0.327 24 G C -1.481 173.653 174.900 0.390 0.000 1.145 24 G CA -0.395 44.910 45.100 0.343 0.000 0.905 24 G HN 0.540 nan 8.290 nan 0.000 0.466 25 F N 2.950 123.059 119.950 0.266 0.000 2.493 25 F HA 0.581 5.104 4.527 -0.006 0.000 0.329 25 F C -0.882 175.054 175.800 0.227 0.000 1.126 25 F CA -1.001 57.113 58.000 0.190 0.000 0.937 25 F CB 2.108 41.188 39.000 0.134 0.000 1.146 25 F HN 0.290 nan 8.300 nan 0.000 0.442 26 V N 7.623 127.425 119.914 -0.187 0.000 2.305 26 V HA 0.330 4.446 4.120 -0.007 0.000 0.275 26 V C -2.263 173.490 176.094 -0.567 0.000 1.020 26 V CA -1.675 60.428 62.300 -0.328 0.000 0.811 26 V CB 0.983 32.768 31.823 -0.063 0.000 1.031 26 V HN 0.546 nan 8.190 nan 0.000 0.439 27 P HA 0.418 nan 4.420 nan 0.000 0.279 27 P C -0.265 176.958 177.300 -0.128 0.000 1.239 27 P CA 0.241 63.073 63.100 -0.446 0.000 0.789 27 P CB 1.742 33.223 31.700 -0.365 0.000 0.933 31 A N -0.952 121.850 122.820 -0.031 0.000 2.519 31 A HA -0.103 4.213 4.320 -0.007 0.000 0.297 31 A C 0.420 178.015 177.584 0.019 0.000 1.472 31 A CA 1.094 53.128 52.037 -0.004 0.000 0.739 31 A CB -2.186 16.806 19.000 -0.014 0.000 1.096 31 A HN 1.448 nan 8.150 nan 0.000 0.414 32 L N 1.452 122.642 121.223 -0.054 0.000 2.455 32 L HA 0.518 4.854 4.340 -0.007 0.000 0.272 32 L C 0.953 177.902 176.870 0.132 0.000 1.174 32 L CA 0.089 54.900 54.840 -0.048 0.000 0.869 32 L CB 0.303 42.299 42.059 -0.105 0.000 1.130 32 L HN 0.823 nan 8.230 nan 0.000 0.474 33 H N 0.354 119.654 119.070 0.384 0.000 2.846 33 H HA 0.416 4.968 4.556 -0.007 0.000 0.332 33 H C 0.331 175.706 175.328 0.078 0.000 1.320 33 H CA -1.118 55.010 56.048 0.133 0.000 1.284 33 H CB 0.234 30.022 29.762 0.044 0.000 1.932 33 H HN 0.253 nan 8.280 nan 0.000 0.629 34 N N -0.197 118.663 118.700 0.267 0.000 2.272 34 N HA -0.114 4.622 4.740 -0.007 0.000 0.185 34 N C 1.925 177.536 175.510 0.169 0.000 1.014 34 N CA 1.377 54.519 53.050 0.154 0.000 0.870 34 N CB -0.697 37.837 38.487 0.078 0.000 0.975 34 N HN 0.837 nan 8.380 nan 0.000 0.433 35 G N 0.400 109.419 108.800 0.364 0.000 2.480 35 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.216 35 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.216 35 G C 1.213 176.122 174.900 0.014 0.000 1.200 35 G CA 1.082 46.296 45.100 0.189 0.000 0.782 35 G HN 0.461 nan 8.290 nan 0.000 0.554 36 H N 0.168 119.198 119.070 -0.066 0.000 2.387 36 H HA 0.033 4.585 4.556 -0.007 0.000 0.299 36 H C 2.566 177.863 175.328 -0.052 0.000 1.099 36 H CA 1.210 57.181 56.048 -0.127 0.000 1.315 36 H CB -0.073 29.533 29.762 -0.261 0.000 1.380 36 H HN 0.311 nan 8.280 nan 0.000 0.513 37 I N 0.501 121.127 120.570 0.094 0.000 2.361 37 I HA -0.260 3.906 4.170 -0.007 0.000 0.251 37 I C 2.419 178.554 176.117 0.031 0.000 1.133 37 I CA 1.301 62.634 61.300 0.055 0.000 1.413 37 I CB -0.254 37.778 38.000 0.053 0.000 1.073 37 I HN 0.386 nan 8.210 nan 0.000 0.424 38 S N 0.993 116.716 115.700 0.038 0.000 2.383 38 S HA -0.121 4.345 4.470 -0.007 0.000 0.227 38 S C 1.914 176.519 174.600 0.008 0.000 1.026 38 S CA 0.678 58.892 58.200 0.023 0.000 0.981 38 S CB -0.597 62.622 63.200 0.032 0.000 0.818 38 S HN 0.221 nan 8.310 nan 0.000 0.472 39 L N 1.541 122.777 121.223 0.022 0.000 2.046 39 L HA 0.116 4.452 4.340 -0.007 0.000 0.208 39 L C 2.469 179.280 176.870 -0.098 0.000 1.077 39 L CA 1.343 56.187 54.840 0.007 0.000 0.747 39 L CB -0.875 41.222 42.059 0.063 0.000 0.896 39 L HN 0.318 nan 8.230 nan 0.000 0.432 40 I N -0.848 119.687 120.570 -0.058 0.000 2.208 40 I HA -0.341 3.825 4.170 -0.007 0.000 0.245 40 I C 2.410 178.459 176.117 -0.114 0.000 1.097 40 I CA 1.351 62.600 61.300 -0.086 0.000 1.363 40 I CB -0.322 37.660 38.000 -0.029 0.000 1.051 40 I HN 0.221 nan 8.210 nan 0.000 0.413 41 K N 0.423 120.778 120.400 -0.074 0.000 2.057 41 K HA -0.234 4.081 4.320 -0.007 0.000 0.207 41 K C 2.162 178.701 176.600 -0.101 0.000 1.049 41 K CA 1.276 57.524 56.287 -0.065 0.000 0.931 41 K CB -0.117 32.366 32.500 -0.028 0.000 0.714 41 K HN 0.014 nan 8.250 nan 0.000 0.440 42 K N 1.309 121.630 120.400 -0.132 0.000 2.002 42 K HA -0.109 4.207 4.320 -0.007 0.000 0.209 42 K C 1.899 178.285 176.600 -0.357 0.000 1.048 42 K CA 1.644 57.837 56.287 -0.157 0.000 0.930 42 K CB -0.503 31.951 32.500 -0.075 0.000 0.714 42 K HN 0.122 nan 8.250 nan 0.000 0.438 43 A N 1.185 123.562 122.820 -0.738 0.000 1.917 43 A HA -0.217 4.098 4.320 -0.007 0.000 0.219 43 A C 1.978 179.395 177.584 -0.280 0.000 1.182 43 A CA 1.921 53.450 52.037 -0.847 0.000 0.633 43 A CB -0.522 18.017 19.000 -0.768 0.000 0.819 43 A HN 0.234 nan 8.150 nan 0.000 0.448 44 K N 0.300 120.593 120.400 -0.178 0.000 2.097 44 K HA -0.091 4.225 4.320 -0.007 0.000 0.205 44 K C 2.274 178.847 176.600 -0.046 0.000 1.050 44 K CA 1.507 57.749 56.287 -0.076 0.000 0.938 44 K CB -0.532 31.938 32.500 -0.050 0.000 0.718 44 K HN 0.685 nan 8.250 nan 0.000 0.442 45 S N 0.224 115.893 115.700 -0.052 0.000 2.555 45 S HA -0.014 4.452 4.470 -0.007 0.000 0.230 45 S C 1.318 175.922 174.600 0.007 0.000 0.978 45 S CA 0.721 58.911 58.200 -0.016 0.000 0.934 45 S CB 0.058 63.251 63.200 -0.011 0.000 0.766 45 S HN 0.294 nan 8.310 nan 0.000 0.533 46 E N 0.227 120.433 120.200 0.009 0.000 2.601 46 E HA 0.287 4.632 4.350 -0.007 0.000 0.219 46 E C -0.524 176.124 176.600 0.080 0.000 0.964 46 E CA -0.226 56.213 56.400 0.066 0.000 1.050 46 E CB 0.473 30.260 29.700 0.144 0.000 1.068 46 E HN 0.492 nan 8.360 nan 0.000 0.496 47 N N -0.049 118.682 118.700 0.051 0.000 2.525 47 N HA 0.131 4.867 4.740 -0.007 0.000 0.270 47 N C -0.455 175.080 175.510 0.041 0.000 1.321 47 N CA -0.408 52.681 53.050 0.065 0.000 0.797 47 N CB 1.843 40.387 38.487 0.094 0.000 1.529 47 N HN -0.112 nan 8.380 nan 0.000 0.491 48 D N 0.027 120.453 120.400 0.043 0.000 2.240 48 D HA 0.068 4.704 4.640 -0.007 0.000 0.206 48 D C 0.222 176.541 176.300 0.031 0.000 0.963 48 D CA 1.174 55.192 54.000 0.030 0.000 0.863 48 D CB 1.057 41.873 40.800 0.026 0.000 0.973 48 D HN 0.102 nan 8.370 nan 0.000 0.501 49 V N 1.762 121.703 119.914 0.044 0.000 2.531 49 V HA 0.305 4.421 4.120 -0.007 0.000 0.301 49 V C -0.138 176.002 176.094 0.077 0.000 1.034 49 V CA -0.793 61.537 62.300 0.050 0.000 0.865 49 V CB 2.632 34.480 31.823 0.042 0.000 0.995 49 V HN -0.252 nan 8.190 nan 0.000 0.424 50 V N 6.082 126.042 119.914 0.076 0.000 2.495 50 V HA 0.564 4.679 4.120 -0.007 0.000 0.298 50 V C -0.299 175.880 176.094 0.143 0.000 1.031 50 V CA -0.430 61.930 62.300 0.101 0.000 0.871 50 V CB 1.929 33.779 31.823 0.046 0.000 0.988 50 V HN 0.702 nan 8.190 nan 0.000 0.432 51 I N 4.617 125.323 120.570 0.226 0.000 2.433 51 I HA 0.558 4.724 4.170 -0.007 0.000 0.292 51 I C -0.760 175.584 176.117 0.378 0.000 1.001 51 I CA -0.826 60.652 61.300 0.296 0.000 1.119 51 I CB 2.144 40.334 38.000 0.317 0.000 1.289 51 I HN 0.259 nan 8.210 nan 0.000 0.438 52 V N 4.767 124.858 119.914 0.294 0.000 2.487 52 V HA 0.397 4.513 4.120 -0.007 0.000 0.298 52 V C 0.031 176.300 176.094 0.292 0.000 1.028 52 V CA -0.522 61.920 62.300 0.237 0.000 0.860 52 V CB 2.024 33.909 31.823 0.103 0.000 0.991 52 V HN 0.874 nan 8.190 nan 0.000 0.427 53 S N 5.551 121.459 115.700 0.348 0.000 2.565 53 S HA 0.824 5.290 4.470 -0.007 0.000 0.290 53 S C -0.720 173.945 174.600 0.108 0.000 1.150 53 S CA -0.671 57.698 58.200 0.282 0.000 1.058 53 S CB 1.613 65.084 63.200 0.452 0.000 1.032 53 S HN 0.513 nan 8.310 nan 0.000 0.510 54 I N 2.416 123.015 120.570 0.048 0.000 2.468 54 I HA 0.498 4.664 4.170 -0.007 0.000 0.285 54 I C -1.472 174.708 176.117 0.105 0.000 1.039 54 I CA -0.441 60.883 61.300 0.040 0.000 1.074 54 I CB 1.482 39.483 38.000 0.003 0.000 1.228 54 I HN 0.817 nan 8.210 nan 0.000 0.436 55 F N 6.835 126.756 119.950 -0.049 0.000 2.839 55 F HA 0.358 4.881 4.527 -0.006 0.000 0.344 55 F C -1.123 174.700 175.800 0.037 0.000 1.242 55 F CA -0.680 57.296 58.000 -0.040 0.000 1.091 55 F CB 1.133 40.084 39.000 -0.081 0.000 1.374 55 F HN 0.003 nan 8.300 nan 0.000 0.553 56 V N 4.786 124.449 119.914 -0.420 0.000 2.364 56 V HA 0.041 4.157 4.120 -0.007 0.000 0.252 56 V C 0.167 175.899 176.094 -0.603 0.000 1.075 56 V CA -0.240 61.844 62.300 -0.360 0.000 1.033 56 V CB 0.055 31.722 31.823 -0.261 0.000 1.116 56 V HN 0.648 nan 8.190 nan 0.000 0.488 57 N N 8.059 126.526 118.700 -0.388 0.000 2.399 57 N HA 0.196 4.932 4.740 -0.007 0.000 0.259 57 N C -1.428 174.136 175.510 0.090 0.000 1.160 57 N CA -1.773 51.130 53.050 -0.245 0.000 0.946 57 N CB 1.438 40.004 38.487 0.131 0.000 1.156 57 N HN 0.209 nan 8.380 nan 0.000 0.489 58 P HA -0.085 nan 4.420 nan 0.000 0.220 58 P C 1.038 178.248 177.300 -0.150 0.000 1.148 58 P CA 0.995 63.887 63.100 -0.347 0.000 0.803 58 P CB 0.188 31.566 31.700 -0.536 0.000 0.782 59 T N -0.574 113.930 114.554 -0.082 0.000 3.072 59 T HA -0.094 4.252 4.350 -0.007 0.000 0.266 59 T C 1.500 176.204 174.700 0.007 0.000 1.127 59 T CA 0.869 62.917 62.100 -0.086 0.000 1.107 59 T CB -0.446 68.354 68.868 -0.114 0.000 0.910 59 T HN 0.314 nan 8.240 nan 0.000 0.513 60 Q N -1.010 118.835 119.800 0.074 0.000 2.247 60 Q HA 0.215 4.551 4.340 -0.007 0.000 0.211 60 Q C -0.308 175.728 176.000 0.060 0.000 0.861 60 Q CA -0.264 55.559 55.803 0.032 0.000 0.949 60 Q CB -0.021 28.674 28.738 -0.071 0.000 1.115 60 Q HN 0.421 nan 8.270 nan 0.000 0.507 61 F N 3.963 123.911 119.950 -0.004 0.000 2.404 61 F HA 0.185 4.708 4.527 -0.007 0.000 0.359 61 F C 1.225 177.015 175.800 -0.018 0.000 1.134 61 F CA -0.775 57.229 58.000 0.007 0.000 1.160 61 F CB 0.735 39.736 39.000 0.003 0.000 1.186 61 F HN 0.186 nan 8.300 nan 0.000 0.526 62 N N 1.881 120.642 118.700 0.102 0.000 2.457 62 N HA -0.121 4.615 4.740 -0.007 0.000 0.180 62 N C -0.140 175.424 175.510 0.089 0.000 1.050 62 N CA 0.389 53.480 53.050 0.067 0.000 0.906 62 N CB 0.039 38.541 38.487 0.025 0.000 0.968 62 N HN 0.428 nan 8.380 nan 0.000 0.445 63 N N 0.936 119.728 118.700 0.152 0.000 2.443 63 N HA 0.253 4.989 4.740 -0.007 0.000 0.269 63 N C -2.115 173.510 175.510 0.192 0.000 0.985 63 N CA -1.649 51.493 53.050 0.154 0.000 0.921 63 N CB 2.500 41.087 38.487 0.168 0.000 1.195 63 N HN -0.222 nan 8.380 nan 0.000 0.492 64 P HA -0.053 nan 4.420 nan 0.000 0.216 64 P C 0.982 178.367 177.300 0.142 0.000 1.153 64 P CA 1.117 64.285 63.100 0.113 0.000 0.848 64 P CB 0.409 32.145 31.700 0.061 0.000 0.787 65 N N -0.533 118.239 118.700 0.120 0.000 2.120 65 N HA -0.175 4.560 4.740 -0.007 0.000 0.188 65 N C 1.569 177.166 175.510 0.144 0.000 1.024 65 N CA 1.390 54.503 53.050 0.105 0.000 0.852 65 N CB -0.817 37.719 38.487 0.082 0.000 1.003 65 N HN -0.082 nan 8.380 nan 0.000 0.424 66 D N -0.892 119.640 120.400 0.220 0.000 2.116 66 D HA -0.239 4.397 4.640 -0.007 0.000 0.193 66 D C 1.803 178.302 176.300 0.333 0.000 0.998 66 D CA 1.165 55.360 54.000 0.325 0.000 0.836 66 D CB -0.446 40.602 40.800 0.412 0.000 0.951 66 D HN 0.419 nan 8.370 nan 0.000 0.449 67 Y N 1.033 121.354 120.300 0.035 0.000 2.145 67 Y HA -0.160 4.385 4.550 -0.007 0.000 0.286 67 Y C 2.380 178.124 175.900 -0.259 0.000 1.145 67 Y CA 1.978 59.759 58.100 -0.530 0.000 1.148 67 Y CB -0.410 37.687 38.460 -0.605 0.000 0.981 67 Y HN 0.088 nan 8.280 nan 0.000 0.507 68 Q N -1.050 118.698 119.800 -0.087 0.000 2.096 68 Q HA -0.172 4.164 4.340 -0.007 0.000 0.204 68 Q C 1.954 177.878 176.000 -0.127 0.000 0.982 68 Q CA 2.274 57.998 55.803 -0.130 0.000 0.850 68 Q CB -0.410 28.320 28.738 -0.014 0.000 0.901 68 Q HN 0.613 nan 8.270 nan 0.000 0.422 69 T N -3.210 111.321 114.554 -0.038 0.000 3.107 69 T HA -0.009 4.337 4.350 -0.007 0.000 0.249 69 T C 0.308 175.000 174.700 -0.013 0.000 1.096 69 T CA -0.419 61.669 62.100 -0.019 0.000 1.012 69 T CB -0.264 68.616 68.868 0.021 0.000 0.977 69 T HN 0.122 nan 8.240 nan 0.000 0.527 70 Y N 3.821 124.049 120.300 -0.120 0.000 2.712 70 Y HA 0.260 4.806 4.550 -0.007 0.000 0.333 70 Y C -2.249 173.611 175.900 -0.066 0.000 1.225 70 Y CA -2.150 55.922 58.100 -0.047 0.000 1.499 70 Y CB 0.212 38.633 38.460 -0.064 0.000 1.288 70 Y HN 0.090 nan 8.280 nan 0.000 0.575 71 P HA 0.078 nan 4.420 nan 0.000 0.268 71 P C -1.391 175.832 177.300 -0.129 0.000 1.205 71 P CA 0.094 63.016 63.100 -0.296 0.000 0.771 71 P CB 0.476 31.978 31.700 -0.331 0.000 0.858 72 N N 1.797 120.452 118.700 -0.074 0.000 2.410 72 N HA 0.362 5.098 4.740 -0.007 0.000 0.287 72 N C -1.266 174.224 175.510 -0.033 0.000 1.044 72 N CA -0.548 52.481 53.050 -0.035 0.000 0.881 72 N CB 0.938 39.397 38.487 -0.046 0.000 1.405 72 N HN 0.318 nan 8.380 nan 0.000 0.490 73 Q N 3.217 123.005 119.800 -0.021 0.000 3.693 73 Q HA 0.147 4.482 4.340 -0.007 0.000 0.226 73 Q C -0.568 175.425 176.000 -0.011 0.000 0.757 73 Q CA -0.457 55.336 55.803 -0.017 0.000 0.891 73 Q CB 0.098 28.826 28.738 -0.017 0.000 1.561 73 Q HN 0.512 nan 8.270 nan 0.000 0.390 74 L N 0.748 121.965 121.223 -0.009 0.000 2.046 74 L HA -0.156 4.180 4.340 -0.007 0.000 0.208 74 L C 2.054 178.923 176.870 -0.003 0.000 1.077 74 L CA 2.120 56.956 54.840 -0.006 0.000 0.747 74 L CB -0.114 41.944 42.059 -0.003 0.000 0.896 74 L HN 0.463 nan 8.230 nan 0.000 0.432 75 Q N -0.501 119.297 119.800 -0.002 0.000 2.084 75 Q HA -0.253 4.083 4.340 -0.007 0.000 0.202 75 Q C 2.213 178.213 176.000 0.001 0.000 0.978 75 Q CA 1.928 57.731 55.803 0.001 0.000 0.844 75 Q CB -0.470 28.268 28.738 0.001 0.000 0.898 75 Q HN 0.754 nan 8.270 nan 0.000 0.426 76 Q N 1.099 120.898 119.800 -0.001 0.000 2.079 76 Q HA -0.155 4.180 4.340 -0.007 0.000 0.200 76 Q C 1.222 177.221 176.000 -0.001 0.000 0.974 76 Q CA 1.772 57.575 55.803 0.000 0.000 0.840 76 Q CB -0.072 28.666 28.738 0.000 0.000 0.898 76 Q HN 0.203 nan 8.270 nan 0.000 0.430 77 D N 0.290 120.686 120.400 -0.007 0.000 2.097 77 D HA -0.149 4.487 4.640 -0.007 0.000 0.195 77 D C 1.906 178.203 176.300 -0.006 0.000 0.989 77 D CA 1.466 55.457 54.000 -0.015 0.000 0.827 77 D CB -0.215 40.568 40.800 -0.028 0.000 0.966 77 D HN 0.387 nan 8.370 nan 0.000 0.456 78 I N 0.807 121.378 120.570 0.001 0.000 2.163 78 I HA -0.306 3.860 4.170 -0.007 0.000 0.243 78 I C 2.518 178.642 176.117 0.011 0.000 1.085 78 I CA 1.181 62.487 61.300 0.010 0.000 1.347 78 I CB -0.233 37.775 38.000 0.013 0.000 1.044 78 I HN 0.012 nan 8.210 nan 0.000 0.408 79 Q N 0.415 120.220 119.800 0.008 0.000 2.096 79 Q HA -0.228 4.108 4.340 -0.007 0.000 0.204 79 Q C 2.343 178.348 176.000 0.010 0.000 0.982 79 Q CA 1.710 57.518 55.803 0.009 0.000 0.850 79 Q CB -0.176 28.566 28.738 0.008 0.000 0.901 79 Q HN 0.511 nan 8.270 nan 0.000 0.422 80 I N 0.429 121.004 120.570 0.008 0.000 2.127 80 I HA -0.325 3.840 4.170 -0.007 0.000 0.241 80 I C 2.162 178.285 176.117 0.010 0.000 1.075 80 I CA 1.230 62.535 61.300 0.009 0.000 1.334 80 I CB -0.224 37.781 38.000 0.007 0.000 1.040 80 I HN 0.179 nan 8.210 nan 0.000 0.405 81 L N 0.083 121.312 121.223 0.009 0.000 2.017 81 L HA -0.222 4.114 4.340 -0.007 0.000 0.208 81 L C 2.807 179.688 176.870 0.018 0.000 1.073 81 L CA 1.392 56.240 54.840 0.014 0.000 0.745 81 L CB -0.853 41.217 42.059 0.019 0.000 0.894 81 L HN 0.262 nan 8.230 nan 0.000 0.432 82 A N 0.285 123.116 122.820 0.018 0.000 1.940 82 A HA -0.242 4.074 4.320 -0.007 0.000 0.219 82 A C 2.472 180.065 177.584 0.015 0.000 1.176 82 A CA 2.195 54.243 52.037 0.018 0.000 0.631 82 A CB -0.730 18.280 19.000 0.017 0.000 0.814 82 A HN 0.553 nan 8.150 nan 0.000 0.446 83 S N -0.714 114.994 115.700 0.013 0.000 2.489 83 S HA 0.119 4.585 4.470 -0.007 0.000 0.228 83 S C 1.372 175.978 174.600 0.010 0.000 0.995 83 S CA 0.913 59.120 58.200 0.011 0.000 0.934 83 S CB -0.381 62.825 63.200 0.010 0.000 0.771 83 S HN 0.428 nan 8.310 nan 0.000 0.522 84 L N 1.149 122.378 121.223 0.010 0.000 2.592 84 L HA 0.191 4.526 4.340 -0.007 0.000 0.227 84 L C -0.096 176.779 176.870 0.008 0.000 1.127 84 L CA 0.011 54.856 54.840 0.008 0.000 0.884 84 L CB -0.423 41.639 42.059 0.006 0.000 1.065 84 L HN 0.136 nan 8.230 nan 0.000 0.457 85 D N -0.066 120.341 120.400 0.012 0.000 2.837 85 D HA -0.149 4.487 4.640 -0.007 0.000 0.230 85 D C 0.200 176.511 176.300 0.019 0.000 1.152 85 D CA 0.402 54.410 54.000 0.014 0.000 0.736 85 D CB -1.359 39.447 40.800 0.011 0.000 1.084 85 D HN 0.020 nan 8.370 nan 0.000 0.429 86 V N 1.271 121.200 119.914 0.024 0.000 2.617 86 V HA -0.095 4.021 4.120 -0.007 0.000 0.304 86 V C 1.778 177.901 176.094 0.047 0.000 1.040 86 V CA 0.539 62.861 62.300 0.037 0.000 1.149 86 V CB 0.985 32.834 31.823 0.044 0.000 0.914 86 V HN 0.108 nan 8.190 nan 0.000 0.487 87 D N 3.065 123.498 120.400 0.055 0.000 2.120 87 D HA -0.004 4.632 4.640 -0.007 0.000 0.202 87 D C 0.264 176.607 176.300 0.072 0.000 0.972 87 D CA 1.292 55.324 54.000 0.054 0.000 0.837 87 D CB 0.438 41.266 40.800 0.047 0.000 0.989 87 D HN 0.387 nan 8.370 nan 0.000 0.469 88 V N 1.901 121.880 119.914 0.109 0.000 2.577 88 V HA 0.250 4.366 4.120 -0.007 0.000 0.303 88 V C -0.334 175.871 176.094 0.184 0.000 1.042 88 V CA -0.748 61.642 62.300 0.151 0.000 0.872 88 V CB 3.051 34.995 31.823 0.202 0.000 0.998 88 V HN 0.072 nan 8.190 nan 0.000 0.423 89 L N 5.273 126.599 121.223 0.172 0.000 2.264 89 L HA 0.558 4.894 4.340 -0.007 0.000 0.289 89 L C -1.333 175.690 176.870 0.254 0.000 1.044 89 L CA -0.381 54.563 54.840 0.174 0.000 0.807 89 L CB 1.040 43.164 42.059 0.108 0.000 1.192 89 L HN 0.703 nan 8.230 nan 0.000 0.425 90 F N 6.584 126.563 119.950 0.048 0.000 2.361 90 F HA 0.331 4.854 4.527 -0.007 0.000 0.364 90 F C -0.090 175.693 175.800 -0.028 0.000 1.117 90 F CA -0.937 57.036 58.000 -0.046 0.000 1.071 90 F CB 0.563 39.387 39.000 -0.294 0.000 1.188 90 F HN 0.515 nan 8.300 nan 0.000 0.464 91 N N 8.623 127.133 118.700 -0.318 0.000 2.841 91 N HA 0.306 5.041 4.740 -0.007 0.000 0.257 91 N C -3.130 172.160 175.510 -0.367 0.000 1.396 91 N CA -1.658 51.220 53.050 -0.287 0.000 0.823 91 N CB 1.334 39.778 38.487 -0.071 0.000 1.162 91 N HN 0.224 nan 8.380 nan 0.000 0.503 92 P HA 0.174 nan 4.420 nan 0.000 0.280 92 P C -0.281 176.915 177.300 -0.173 0.000 1.272 92 P CA -0.202 62.586 63.100 -0.520 0.000 0.819 92 P CB 1.319 32.480 31.700 -0.898 0.000 1.122 93 S N -1.067 114.588 115.700 -0.075 0.000 2.693 93 S HA 0.220 4.686 4.470 -0.007 0.000 0.276 93 S C 1.220 175.928 174.600 0.181 0.000 1.192 93 S CA -0.456 57.805 58.200 0.101 0.000 0.994 93 S CB 0.768 64.007 63.200 0.065 0.000 1.012 93 S HN 0.464 nan 8.310 nan 0.000 0.550 94 E N 0.884 121.300 120.200 0.361 0.000 2.097 94 E HA -0.203 4.143 4.350 -0.007 0.000 0.196 94 E C 1.813 178.574 176.600 0.268 0.000 1.000 94 E CA 1.506 58.172 56.400 0.442 0.000 0.804 94 E CB -0.153 29.734 29.700 0.312 0.000 0.740 94 E HN 0.648 nan 8.360 nan 0.000 0.454 95 K N 0.391 120.883 120.400 0.153 0.000 2.097 95 K HA -0.140 4.175 4.320 -0.007 0.000 0.205 95 K C 1.807 178.435 176.600 0.047 0.000 1.050 95 K CA 1.322 57.671 56.287 0.103 0.000 0.938 95 K CB 0.011 32.554 32.500 0.072 0.000 0.718 95 K HN 0.080 nan 8.250 nan 0.000 0.442 96 D N 0.848 121.247 120.400 -0.002 0.000 2.104 96 D HA -0.165 4.471 4.640 -0.007 0.000 0.194 96 D C 1.792 178.014 176.300 -0.130 0.000 0.994 96 D CA 1.121 55.087 54.000 -0.058 0.000 0.830 96 D CB -0.002 40.742 40.800 -0.094 0.000 0.959 96 D HN 0.103 nan 8.370 nan 0.000 0.452 97 I N -0.750 119.678 120.570 -0.237 0.000 2.480 97 I HA -0.140 4.026 4.170 -0.007 0.000 0.251 97 I C 0.353 176.158 176.117 -0.520 0.000 1.124 97 I CA 0.767 61.786 61.300 -0.469 0.000 1.444 97 I CB -0.567 36.936 38.000 -0.829 0.000 1.098 97 I HN -0.039 nan 8.210 nan 0.000 0.428 98 Y N 1.989 122.285 120.300 -0.006 0.000 2.837 98 Y HA 0.320 4.866 4.550 -0.007 0.000 0.356 98 Y C -1.420 174.491 175.900 0.019 0.000 1.035 98 Y CA -2.204 55.909 58.100 0.022 0.000 1.165 98 Y CB 0.061 38.554 38.460 0.054 0.000 1.147 98 Y HN 0.007 nan 8.280 nan 0.000 0.628 99 P HA -0.167 nan 4.420 nan 0.000 0.216 99 P C 0.212 177.560 177.300 0.080 0.000 1.150 99 P CA 1.711 64.854 63.100 0.071 0.000 0.843 99 P CB 0.582 32.304 31.700 0.037 0.000 0.787 100 D N -1.238 119.217 120.400 0.092 0.000 2.501 100 D HA 0.304 4.940 4.640 -0.007 0.000 0.224 100 D C 1.182 177.527 176.300 0.076 0.000 1.202 100 D CA 0.441 54.483 54.000 0.069 0.000 0.829 100 D CB 1.047 41.878 40.800 0.052 0.000 1.023 100 D HN 0.152 nan 8.370 nan 0.000 0.499 101 G N 1.932 110.801 108.800 0.114 0.000 2.660 101 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.215 101 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.215 101 G C -0.246 174.710 174.900 0.095 0.000 1.345 101 G CA -0.786 44.353 45.100 0.066 0.000 0.877 101 G HN 0.196 nan 8.290 nan 0.000 0.549 102 N N 0.882 119.560 118.700 -0.037 0.000 3.188 102 N HA 0.438 5.174 4.740 -0.007 0.000 0.279 102 N C 1.546 177.074 175.510 0.029 0.000 1.213 102 N CA -0.108 52.932 53.050 -0.016 0.000 1.138 102 N CB -0.302 38.074 38.487 -0.185 0.000 1.417 102 N HN 0.494 nan 8.380 nan 0.000 0.526 103 L N 0.231 121.494 121.223 0.068 0.000 2.316 103 L HA 0.254 4.590 4.340 -0.007 0.000 0.207 103 L C 0.222 177.116 176.870 0.039 0.000 1.070 103 L CA 0.551 55.416 54.840 0.042 0.000 0.820 103 L CB 0.102 42.186 42.059 0.041 0.000 0.992 103 L HN 0.286 nan 8.230 nan 0.000 0.466 104 L N 0.733 121.987 121.223 0.052 0.000 2.325 104 L HA 0.459 4.795 4.340 -0.007 0.000 0.281 104 L C -0.659 176.236 176.870 0.042 0.000 1.004 104 L CA -0.341 54.519 54.840 0.034 0.000 0.823 104 L CB 1.831 43.900 42.059 0.016 0.000 1.236 104 L HN 0.058 nan 8.230 nan 0.000 0.415 105 R N 3.291 123.810 120.500 0.031 0.000 2.750 105 R HA 0.589 4.925 4.340 -0.007 0.000 0.281 105 R C -0.922 175.391 176.300 0.022 0.000 0.972 105 R CA -0.919 55.204 56.100 0.038 0.000 0.912 105 R CB 2.642 32.966 30.300 0.040 0.000 1.187 105 R HN 0.381 nan 8.270 nan 0.000 0.464 106 I N 2.308 122.890 120.570 0.019 0.000 2.396 106 I HA 0.127 4.293 4.170 -0.007 0.000 0.289 106 I C 0.049 176.199 176.117 0.054 0.000 1.056 106 I CA -0.049 61.268 61.300 0.029 0.000 1.365 106 I CB 1.049 39.061 38.000 0.021 0.000 1.407 106 I HN 0.573 nan 8.210 nan 0.000 0.509 107 E N 8.796 129.034 120.200 0.064 0.000 2.165 107 E HA 0.496 4.842 4.350 -0.007 0.000 0.266 107 E C -2.454 174.185 176.600 0.064 0.000 0.889 107 E CA -1.724 54.712 56.400 0.061 0.000 0.756 107 E CB 1.255 30.986 29.700 0.051 0.000 1.131 107 E HN 0.263 nan 8.360 nan 0.000 0.411 108 P HA 0.365 nan 4.420 nan 0.000 0.293 108 P C -1.094 176.228 177.300 0.036 0.000 1.313 108 P CA -0.727 62.399 63.100 0.043 0.000 0.787 108 P CB 0.830 32.550 31.700 0.033 0.000 0.910 109 K N 4.829 125.241 120.400 0.021 0.000 2.499 109 K HA 0.437 4.753 4.320 -0.007 0.000 0.215 109 K C -0.527 176.071 176.600 -0.002 0.000 1.041 109 K CA -0.438 55.857 56.287 0.014 0.000 1.031 109 K CB 0.528 33.037 32.500 0.015 0.000 1.479 109 K HN 0.389 nan 8.250 nan 0.000 0.518 110 L N -1.834 119.386 121.223 -0.006 0.000 2.869 110 L HA 0.463 4.799 4.340 -0.007 0.000 0.265 110 L C 0.939 177.797 176.870 -0.019 0.000 1.011 110 L CA -0.682 54.145 54.840 -0.021 0.000 0.913 110 L CB 0.325 42.361 42.059 -0.039 0.000 1.490 110 L HN -0.019 nan 8.230 nan 0.000 0.410 111 E N 0.321 120.504 120.200 -0.028 0.000 2.038 111 E HA -0.160 4.186 4.350 -0.007 0.000 0.195 111 E C 1.706 178.285 176.600 -0.035 0.000 1.000 111 E CA 1.837 58.218 56.400 -0.031 0.000 0.803 111 E CB 0.050 29.728 29.700 -0.037 0.000 0.750 111 E HN 0.703 nan 8.360 nan 0.000 0.448 112 I N 0.931 121.471 120.570 -0.050 0.000 2.530 112 I HA -0.215 3.951 4.170 -0.007 0.000 0.257 112 I C 1.876 177.978 176.117 -0.026 0.000 1.179 112 I CA 1.231 62.494 61.300 -0.062 0.000 1.440 112 I CB -0.302 37.647 38.000 -0.085 0.000 1.087 112 I HN 0.006 nan 8.210 nan 0.000 0.440 113 A N -0.572 122.247 122.820 -0.002 0.000 2.178 113 A HA 0.049 4.365 4.320 -0.007 0.000 0.211 113 A C 1.771 179.476 177.584 0.201 0.000 1.157 113 A CA 0.646 52.762 52.037 0.132 0.000 0.780 113 A CB -0.446 18.604 19.000 0.084 0.000 0.828 113 A HN 0.452 nan 8.150 nan 0.000 0.476 114 N N -0.093 118.652 118.700 0.075 0.000 2.280 114 N HA 0.189 4.925 4.740 -0.007 0.000 0.192 114 N C 0.386 175.890 175.510 -0.011 0.000 1.109 114 N CA 0.382 53.453 53.050 0.034 0.000 0.855 114 N CB 0.265 38.755 38.487 0.006 0.000 0.974 114 N HN 0.750 nan 8.380 nan 0.000 0.482 115 I N -3.301 117.253 120.570 -0.028 0.000 3.133 115 I HA 0.366 4.532 4.170 -0.007 0.000 0.311 115 I C 0.941 176.949 176.117 -0.182 0.000 1.072 115 I CA -0.957 60.270 61.300 -0.122 0.000 1.015 115 I CB 1.387 39.292 38.000 -0.158 0.000 1.233 115 I HN -0.196 nan 8.210 nan 0.000 0.473 116 L N -1.122 119.861 121.223 -0.399 0.000 5.704 116 L HA -0.353 3.983 4.340 -0.007 0.000 0.053 116 L C 1.934 178.551 176.870 -0.422 0.000 2.571 116 L CA 1.571 55.973 54.840 -0.730 0.000 1.641 116 L CB -1.453 40.321 42.059 -0.474 0.000 2.792 116 L HN 0.858 nan 8.230 nan 0.000 0.961 117 E N 0.417 120.563 120.200 -0.090 0.000 2.118 117 E HA -0.111 4.235 4.350 -0.007 0.000 0.195 117 E C 1.822 178.260 176.600 -0.269 0.000 0.992 117 E CA 1.754 58.129 56.400 -0.041 0.000 0.804 117 E CB -0.531 29.218 29.700 0.082 0.000 0.741 117 E HN 0.617 nan 8.360 nan 0.000 0.458 118 G N 0.477 109.180 108.800 -0.160 0.000 2.422 118 G HA2 -0.326 3.630 3.960 -0.007 0.000 0.218 118 G HA3 -0.326 3.630 3.960 -0.007 0.000 0.218 118 G C 1.593 176.431 174.900 -0.104 0.000 1.146 118 G CA 1.033 46.032 45.100 -0.168 0.000 0.769 118 G HN 0.285 nan 8.290 nan 0.000 0.547 119 K N 0.031 120.377 120.400 -0.090 0.000 2.137 119 K HA 0.079 4.395 4.320 -0.007 0.000 0.202 119 K C 2.596 179.162 176.600 -0.058 0.000 1.052 119 K CA 1.095 57.340 56.287 -0.070 0.000 0.961 119 K CB -0.191 32.254 32.500 -0.091 0.000 0.741 119 K HN 0.215 nan 8.250 nan 0.000 0.452 120 S N 0.386 116.047 115.700 -0.065 0.000 2.402 120 S HA -0.002 4.463 4.470 -0.007 0.000 0.229 120 S C 0.445 175.028 174.600 -0.028 0.000 1.021 120 S CA 0.711 58.917 58.200 0.011 0.000 0.974 120 S CB 0.044 63.324 63.200 0.132 0.000 0.800 120 S HN 0.267 nan 8.310 nan 0.000 0.484 121 R N 1.553 121.987 120.500 -0.111 0.000 2.587 121 R HA 0.334 4.670 4.340 -0.007 0.000 0.283 121 R C -3.016 173.227 176.300 -0.095 0.000 1.472 121 R CA -1.868 54.156 56.100 -0.128 0.000 1.578 121 R CB 1.279 31.422 30.300 -0.262 0.000 1.130 121 R HN 0.202 nan 8.270 nan 0.000 0.602 122 P HA -0.011 nan 4.420 nan 0.000 0.263 122 P C 0.884 178.180 177.300 -0.007 0.000 1.195 122 P CA 0.996 64.082 63.100 -0.023 0.000 0.762 122 P CB 0.919 32.615 31.700 -0.006 0.000 0.799 123 G N 2.461 111.263 108.800 0.002 0.000 2.205 123 G HA2 -0.365 3.591 3.960 -0.007 0.000 0.261 123 G HA3 -0.365 3.591 3.960 -0.007 0.000 0.261 123 G C 1.108 176.018 174.900 0.015 0.000 0.980 123 G CA 0.760 45.869 45.100 0.015 0.000 0.632 123 G HN 0.656 nan 8.290 nan 0.000 0.533 124 H N -0.192 118.807 119.070 -0.118 0.000 2.321 124 H HA 0.091 4.643 4.556 -0.007 0.000 0.300 124 H C 2.254 177.565 175.328 -0.028 0.000 1.087 124 H CA 2.318 58.273 56.048 -0.155 0.000 1.319 124 H CB -0.301 29.268 29.762 -0.321 0.000 1.379 124 H HN 0.378 nan 8.280 nan 0.000 0.501 125 F N -0.104 119.756 119.950 -0.151 0.000 2.259 125 F HA -0.071 4.452 4.527 -0.007 0.000 0.298 125 F C 3.010 178.729 175.800 -0.136 0.000 1.088 125 F CA 1.214 59.099 58.000 -0.192 0.000 1.358 125 F CB -1.082 37.894 39.000 -0.039 0.000 1.040 125 F HN 0.278 nan 8.300 nan 0.000 0.505 126 S N -0.216 115.544 115.700 0.100 0.000 2.355 126 S HA 0.004 4.469 4.470 -0.007 0.000 0.222 126 S C 1.673 176.292 174.600 0.033 0.000 1.031 126 S CA 0.796 59.033 58.200 0.062 0.000 0.993 126 S CB -0.976 62.255 63.200 0.052 0.000 0.859 126 S HN 0.302 nan 8.310 nan 0.000 0.453 130 T N 0.131 114.717 114.554 0.052 0.000 2.737 130 T HA -0.160 4.186 4.350 -0.007 0.000 0.265 130 T C 1.617 176.352 174.700 0.059 0.000 1.038 130 T CA 1.846 63.979 62.100 0.055 0.000 1.144 130 T CB 0.011 68.947 68.868 0.114 0.000 0.866 130 T HN 0.113 nan 8.240 nan 0.000 0.434 131 V N 1.247 121.233 119.914 0.121 0.000 2.427 131 V HA -0.117 3.999 4.120 -0.007 0.000 0.248 131 V C 2.466 178.613 176.094 0.089 0.000 1.051 131 V CA 1.350 63.722 62.300 0.119 0.000 1.048 131 V CB -0.398 31.591 31.823 0.277 0.000 0.666 131 V HN 0.325 nan 8.190 nan 0.000 0.456 132 V N -0.149 119.821 119.914 0.093 0.000 2.307 132 V HA -0.205 3.911 4.120 -0.007 0.000 0.245 132 V C 2.431 178.571 176.094 0.077 0.000 1.045 132 V CA 2.071 64.433 62.300 0.104 0.000 1.024 132 V CB -0.646 31.227 31.823 0.083 0.000 0.651 132 V HN 0.570 nan 8.190 nan 0.000 0.449 133 L N 0.347 121.589 121.223 0.032 0.000 2.013 133 L HA -0.219 4.117 4.340 -0.007 0.000 0.212 133 L C 2.381 179.233 176.870 -0.029 0.000 1.073 133 L CA 2.043 56.877 54.840 -0.010 0.000 0.753 133 L CB -0.831 41.177 42.059 -0.085 0.000 0.890 133 L HN 0.248 nan 8.230 nan 0.000 0.432 134 K N -0.888 119.482 120.400 -0.049 0.000 2.026 134 K HA -0.158 4.158 4.320 -0.007 0.000 0.208 134 K C 2.104 178.660 176.600 -0.074 0.000 1.048 134 K CA 1.724 57.958 56.287 -0.087 0.000 0.929 134 K CB -0.353 32.050 32.500 -0.161 0.000 0.713 134 K HN 0.330 nan 8.250 nan 0.000 0.439 135 L N 0.812 122.023 121.223 -0.020 0.000 2.083 135 L HA -0.183 4.153 4.340 -0.007 0.000 0.209 135 L C 2.253 179.063 176.870 -0.100 0.000 1.083 135 L CA 0.973 55.807 54.840 -0.010 0.000 0.752 135 L CB -0.298 41.890 42.059 0.214 0.000 0.899 135 L HN 0.209 nan 8.230 nan 0.000 0.433 136 L N -1.095 120.133 121.223 0.008 0.000 2.156 136 L HA -0.148 4.188 4.340 -0.007 0.000 0.208 136 L C 2.691 179.538 176.870 -0.039 0.000 1.095 136 L CA 0.714 55.559 54.840 0.007 0.000 0.770 136 L CB -0.340 41.766 42.059 0.078 0.000 0.914 136 L HN 0.326 nan 8.230 nan 0.000 0.439 137 Q N -0.208 119.569 119.800 -0.039 0.000 2.172 137 Q HA -0.053 4.283 4.340 -0.007 0.000 0.200 137 Q C 2.251 178.234 176.000 -0.028 0.000 0.964 137 Q CA 1.262 57.050 55.803 -0.025 0.000 0.855 137 Q CB 0.154 28.874 28.738 -0.030 0.000 0.918 137 Q HN 0.563 nan 8.270 nan 0.000 0.444 138 I N 0.451 120.967 120.570 -0.091 0.000 2.277 138 I HA -0.196 3.970 4.170 -0.007 0.000 0.243 138 I C 2.340 178.413 176.117 -0.074 0.000 1.094 138 I CA 1.681 62.912 61.300 -0.115 0.000 1.393 138 I CB -0.294 37.498 38.000 -0.346 0.000 1.078 138 I HN 0.201 nan 8.210 nan 0.000 0.417 139 T N -2.509 111.893 114.554 -0.255 0.000 3.035 139 T HA 0.043 4.389 4.350 -0.007 0.000 0.259 139 T C 0.895 175.554 174.700 -0.069 0.000 1.078 139 T CA -0.148 61.822 62.100 -0.216 0.000 1.132 139 T CB -0.244 68.159 68.868 -0.776 0.000 0.900 139 T HN 0.150 nan 8.240 nan 0.000 0.480 140 K N 2.153 122.515 120.400 -0.063 0.000 3.730 140 K HA -0.119 4.196 4.320 -0.007 0.000 0.276 140 K C -2.554 174.053 176.600 0.012 0.000 0.904 140 K CA 0.174 56.457 56.287 -0.007 0.000 0.741 140 K CB -1.159 31.345 32.500 0.006 0.000 1.542 140 K HN 0.491 nan 8.250 nan 0.000 0.446 141 P HA 0.106 nan 4.420 nan 0.000 0.281 141 P C -0.320 177.030 177.300 0.085 0.000 1.264 141 P CA -0.443 62.708 63.100 0.085 0.000 0.824 141 P CB 0.760 32.570 31.700 0.183 0.000 1.092 142 N N -0.300 118.455 118.700 0.092 0.000 2.290 142 N HA -0.004 4.732 4.740 -0.007 0.000 0.179 142 N C 0.072 175.620 175.510 0.064 0.000 1.016 142 N CA 0.814 53.907 53.050 0.072 0.000 0.871 142 N CB -0.018 38.511 38.487 0.071 0.000 0.987 142 N HN 0.387 nan 8.380 nan 0.000 0.431 143 N N 0.512 119.274 118.700 0.103 0.000 2.295 143 N HA 0.276 5.012 4.740 -0.007 0.000 0.293 143 N C -1.839 173.675 175.510 0.007 0.000 1.040 143 N CA -0.534 52.523 53.050 0.012 0.000 0.840 143 N CB 2.666 41.195 38.487 0.070 0.000 1.468 143 N HN -0.041 nan 8.380 nan 0.000 0.478 144 L N 2.751 123.854 121.223 -0.199 0.000 2.313 144 L HA 0.511 4.847 4.340 -0.007 0.000 0.283 144 L C -1.534 175.082 176.870 -0.423 0.000 1.013 144 L CA -0.571 54.194 54.840 -0.125 0.000 0.816 144 L CB 0.567 42.612 42.059 -0.022 0.000 1.236 144 L HN 0.395 nan 8.230 nan 0.000 0.419 145 Y N 5.734 126.012 120.300 -0.037 0.000 2.328 145 Y HA 0.672 5.218 4.550 -0.007 0.000 0.337 145 Y C -0.433 175.434 175.900 -0.055 0.000 0.966 145 Y CA -0.550 57.530 58.100 -0.034 0.000 1.136 145 Y CB 1.374 39.822 38.460 -0.019 0.000 1.170 145 Y HN 0.403 nan 8.280 nan 0.000 0.470 146 L N 2.406 123.655 121.223 0.043 0.000 2.388 146 L HA 0.738 5.074 4.340 -0.007 0.000 0.264 146 L C 0.343 177.240 176.870 0.045 0.000 0.998 146 L CA -1.217 53.637 54.840 0.023 0.000 0.817 146 L CB 2.343 44.389 42.059 -0.022 0.000 1.338 146 L HN 0.775 nan 8.230 nan 0.000 0.414 147 G N -0.171 108.660 108.800 0.052 0.000 2.372 147 G HA2 0.176 4.132 3.960 -0.007 0.000 0.283 147 G HA3 0.176 4.132 3.960 -0.007 0.000 0.283 147 G C 0.486 175.422 174.900 0.060 0.000 1.177 147 G CA -0.245 44.891 45.100 0.059 0.000 0.842 147 G HN 0.880 nan 8.290 nan 0.000 0.503 148 E N 1.793 122.037 120.200 0.072 0.000 2.209 148 E HA -0.186 4.160 4.350 -0.007 0.000 0.196 148 E C 2.035 178.728 176.600 0.155 0.000 0.993 148 E CA 1.053 57.521 56.400 0.114 0.000 0.819 148 E CB 0.030 29.808 29.700 0.131 0.000 0.745 148 E HN 0.635 nan 8.360 nan 0.000 0.477 149 K N 0.488 120.951 120.400 0.105 0.000 2.113 149 K HA -0.138 4.178 4.320 -0.007 0.000 0.208 149 K C 0.064 176.743 176.600 0.132 0.000 1.047 149 K CA 1.431 57.773 56.287 0.092 0.000 0.928 149 K CB 0.061 32.597 32.500 0.059 0.000 0.716 149 K HN 0.113 nan 8.250 nan 0.000 0.446 150 D N 0.592 121.078 120.400 0.144 0.000 2.631 150 D HA -0.029 4.606 4.640 -0.007 0.000 0.227 150 D C 0.168 176.596 176.300 0.214 0.000 1.146 150 D CA -0.059 54.054 54.000 0.188 0.000 1.009 150 D CB 0.358 41.255 40.800 0.161 0.000 1.057 150 D HN 0.217 nan 8.370 nan 0.000 0.509 151 Y N 1.798 122.196 120.300 0.163 0.000 2.145 151 Y HA -0.258 4.288 4.550 -0.007 0.000 0.286 151 Y C 2.328 178.317 175.900 0.148 0.000 1.145 151 Y CA 1.815 60.020 58.100 0.176 0.000 1.148 151 Y CB 0.317 38.962 38.460 0.309 0.000 0.981 151 Y HN 0.208 nan 8.280 nan 0.000 0.507 152 Q N -0.427 119.572 119.800 0.332 0.000 2.084 152 Q HA -0.292 4.044 4.340 -0.007 0.000 0.202 152 Q C 2.325 178.225 176.000 -0.167 0.000 0.978 152 Q CA 1.736 57.585 55.803 0.077 0.000 0.844 152 Q CB -0.264 28.584 28.738 0.185 0.000 0.898 152 Q HN 0.597 nan 8.270 nan 0.000 0.426 153 Q N 0.543 120.330 119.800 -0.022 0.000 2.062 153 Q HA -0.156 4.180 4.340 -0.007 0.000 0.209 153 Q C 0.665 176.600 176.000 -0.109 0.000 0.996 153 Q CA 1.187 56.960 55.803 -0.049 0.000 0.859 153 Q CB -0.065 28.747 28.738 0.123 0.000 0.920 153 Q HN 0.123 nan 8.270 nan 0.000 0.415 157 I N 1.038 121.535 120.570 -0.121 0.000 2.439 157 I HA -0.212 3.953 4.170 -0.007 0.000 0.251 157 I C 2.159 178.234 176.117 -0.070 0.000 1.139 157 I CA 1.387 62.647 61.300 -0.068 0.000 1.438 157 I CB -0.065 37.906 38.000 -0.048 0.000 1.085 157 I HN 0.240 nan 8.210 nan 0.000 0.427 158 K N 0.229 120.569 120.400 -0.100 0.000 2.097 158 K HA -0.230 4.086 4.320 -0.007 0.000 0.205 158 K C 2.127 178.661 176.600 -0.109 0.000 1.050 158 K CA 1.157 57.384 56.287 -0.100 0.000 0.938 158 K CB -0.105 32.328 32.500 -0.112 0.000 0.718 158 K HN 0.127 nan 8.250 nan 0.000 0.442 159 Q N 1.300 121.030 119.800 -0.118 0.000 2.083 159 Q HA -0.107 4.229 4.340 -0.007 0.000 0.198 159 Q C 1.946 177.859 176.000 -0.144 0.000 0.969 159 Q CA 1.052 56.773 55.803 -0.138 0.000 0.838 159 Q CB -0.204 28.455 28.738 -0.131 0.000 0.900 159 Q HN 0.207 nan 8.270 nan 0.000 0.436 160 L N -0.601 120.584 121.223 -0.063 0.000 2.012 160 L HA -0.151 4.185 4.340 -0.007 0.000 0.210 160 L C 2.084 178.978 176.870 0.040 0.000 1.073 160 L CA 1.585 56.459 54.840 0.056 0.000 0.748 160 L CB -0.613 41.507 42.059 0.102 0.000 0.891 160 L HN 0.162 nan 8.230 nan 0.000 0.431 161 V N -0.349 119.552 119.914 -0.022 0.000 2.427 161 V HA -0.275 3.841 4.120 -0.007 0.000 0.248 161 V C 2.617 178.630 176.094 -0.135 0.000 1.051 161 V CA 2.009 64.291 62.300 -0.029 0.000 1.048 161 V CB -0.582 31.225 31.823 -0.026 0.000 0.666 161 V HN 0.524 nan 8.190 nan 0.000 0.456 162 K N -0.330 119.942 120.400 -0.213 0.000 2.025 162 K HA -0.200 4.116 4.320 -0.007 0.000 0.207 162 K C 1.893 178.098 176.600 -0.658 0.000 1.049 162 K CA 1.750 57.833 56.287 -0.340 0.000 0.933 162 K CB -0.193 32.150 32.500 -0.262 0.000 0.714 162 K HN 0.367 nan 8.250 nan 0.000 0.438 163 D N -0.417 119.592 120.400 -0.652 0.000 2.183 163 D HA -0.084 4.552 4.640 -0.007 0.000 0.203 163 D C 0.555 176.124 176.300 -1.217 0.000 0.969 163 D CA 0.936 54.347 54.000 -0.981 0.000 0.842 163 D CB 0.189 40.367 40.800 -1.038 0.000 0.957 163 D HN 0.178 nan 8.370 nan 0.000 0.484 164 F N -0.662 119.096 119.950 -0.320 0.000 2.772 164 F HA 0.223 4.746 4.527 -0.007 0.000 0.302 164 F C -0.055 175.788 175.800 0.072 0.000 1.136 164 F CA -0.701 57.270 58.000 -0.048 0.000 1.322 164 F CB -0.618 38.389 39.000 0.011 0.000 0.967 164 F HN -0.274 nan 8.300 nan 0.000 0.513 165 F N -0.032 119.954 119.950 0.060 0.000 3.004 165 F HA -0.274 4.249 4.527 -0.006 0.000 0.264 165 F C 0.111 175.944 175.800 0.055 0.000 0.979 165 F CA -0.116 57.907 58.000 0.039 0.000 0.896 165 F CB -2.136 36.883 39.000 0.033 0.000 0.813 165 F HN -0.018 nan 8.300 nan 0.000 0.804 166 I N 1.053 121.699 120.570 0.127 0.000 2.312 166 I HA 0.110 4.275 4.170 -0.007 0.000 0.291 166 I C 0.903 177.062 176.117 0.070 0.000 1.031 166 I CA -0.356 61.006 61.300 0.104 0.000 1.293 166 I CB 0.800 38.853 38.000 0.088 0.000 1.403 166 I HN 0.131 nan 8.210 nan 0.000 0.484 167 N N 5.548 124.290 118.700 0.071 0.000 2.968 167 N HA 0.174 4.909 4.740 -0.007 0.000 0.271 167 N C -1.091 174.442 175.510 0.039 0.000 1.174 167 N CA 0.178 53.259 53.050 0.052 0.000 1.096 167 N CB 0.215 38.734 38.487 0.052 0.000 1.403 167 N HN 0.526 nan 8.380 nan 0.000 0.522 168 T N 1.167 115.738 114.554 0.028 0.000 2.921 168 T HA 0.214 4.560 4.350 -0.007 0.000 0.297 168 T C -0.316 174.379 174.700 -0.008 0.000 1.013 168 T CA -0.685 61.429 62.100 0.023 0.000 0.990 168 T CB 2.012 70.906 68.868 0.043 0.000 1.023 168 T HN 0.271 nan 8.240 nan 0.000 0.447 169 K N 2.925 123.310 120.400 -0.026 0.000 2.218 169 K HA 0.572 4.887 4.320 -0.007 0.000 0.276 169 K C -0.825 175.704 176.600 -0.119 0.000 1.022 169 K CA -0.477 55.773 56.287 -0.062 0.000 0.946 169 K CB 0.528 32.994 32.500 -0.058 0.000 1.000 169 K HN 0.497 nan 8.250 nan 0.000 0.468 170 I N 5.145 125.640 120.570 -0.124 0.000 2.339 170 I HA 0.230 4.395 4.170 -0.007 0.000 0.290 170 I C -0.856 175.145 176.117 -0.193 0.000 0.994 170 I CA -0.853 60.347 61.300 -0.165 0.000 1.191 170 I CB 1.308 39.239 38.000 -0.114 0.000 1.343 170 I HN 0.481 nan 8.210 nan 0.000 0.458 171 I N 7.725 128.109 120.570 -0.310 0.000 2.328 171 I HA 0.248 4.414 4.170 -0.007 0.000 0.287 171 I C -0.062 175.993 176.117 -0.103 0.000 1.012 171 I CA -0.432 60.728 61.300 -0.232 0.000 1.195 171 I CB 1.273 39.038 38.000 -0.392 0.000 1.350 171 I HN 0.125 nan 8.210 nan 0.000 0.464 172 V N 5.272 125.161 119.914 -0.041 0.000 2.509 172 V HA 0.379 4.495 4.120 -0.007 0.000 0.284 172 V C -0.069 176.052 176.094 0.045 0.000 1.047 172 V CA -0.364 61.933 62.300 -0.004 0.000 0.952 172 V CB 1.201 33.010 31.823 -0.024 0.000 0.988 172 V HN 0.809 nan 8.190 nan 0.000 0.469 173 C N 5.875 125.214 119.300 0.065 0.000 2.561 173 C HA 0.596 5.052 4.460 -0.007 0.000 0.319 173 C C -2.451 172.579 174.990 0.067 0.000 1.198 173 C CA -1.349 57.717 59.018 0.080 0.000 1.665 173 C CB 1.675 29.477 27.740 0.104 0.000 2.258 173 C HN 0.651 nan 8.230 nan 0.000 0.493 174 P HA 0.160 nan 4.420 nan 0.000 0.271 174 P C -0.316 177.014 177.300 0.049 0.000 1.218 174 P CA 0.191 63.324 63.100 0.056 0.000 0.780 174 P CB 0.231 31.958 31.700 0.046 0.000 0.901 175 T N 4.090 118.674 114.554 0.050 0.000 2.799 175 T HA 0.082 4.428 4.350 -0.007 0.000 0.296 175 T C 0.333 175.043 174.700 0.015 0.000 0.947 175 T CA -0.182 61.940 62.100 0.037 0.000 1.141 175 T CB -0.218 68.680 68.868 0.049 0.000 0.891 175 T HN 0.258 nan 8.240 nan 0.000 0.533 176 Q N 3.220 123.020 119.800 -0.000 0.000 2.288 176 Q HA 0.398 4.734 4.340 -0.007 0.000 0.254 176 Q C 0.230 176.195 176.000 -0.058 0.000 0.932 176 Q CA 0.099 55.892 55.803 -0.018 0.000 0.902 176 Q CB 1.215 29.950 28.738 -0.005 0.000 1.203 176 Q HN 0.566 nan 8.270 nan 0.000 0.415 177 R N 1.141 121.604 120.500 -0.062 0.000 2.750 177 R HA 0.340 4.676 4.340 -0.007 0.000 0.281 177 R C -0.177 176.064 176.300 -0.099 0.000 0.972 177 R CA -0.984 55.056 56.100 -0.100 0.000 0.912 177 R CB 1.540 31.789 30.300 -0.086 0.000 1.187 177 R HN 0.466 nan 8.270 nan 0.000 0.464 178 Q N 1.345 121.065 119.800 -0.132 0.000 2.524 178 Q HA 0.043 4.379 4.340 -0.007 0.000 0.246 178 Q C -1.607 174.342 176.000 -0.085 0.000 1.063 178 Q CA -1.225 54.514 55.803 -0.106 0.000 0.945 178 Q CB 0.266 28.930 28.738 -0.124 0.000 1.292 178 Q HN 0.329 nan 8.270 nan 0.000 0.518 179 P HA -0.178 nan 4.420 nan 0.000 0.217 179 P C 1.250 178.526 177.300 -0.040 0.000 1.148 179 P CA 1.859 64.934 63.100 -0.042 0.000 0.828 179 P CB 0.124 31.805 31.700 -0.030 0.000 0.783 180 S N -2.287 113.384 115.700 -0.048 0.000 2.447 180 S HA 0.080 4.545 4.470 -0.007 0.000 0.233 180 S C 1.811 176.405 174.600 -0.011 0.000 1.006 180 S CA 1.178 59.365 58.200 -0.021 0.000 0.957 180 S CB -1.046 62.146 63.200 -0.013 0.000 0.773 180 S HN 0.306 nan 8.310 nan 0.000 0.507 181 G N 0.292 109.036 108.800 -0.094 0.000 2.278 181 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.210 181 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.210 181 G C -0.059 174.555 174.900 -0.476 0.000 1.000 181 G CA -0.165 44.869 45.100 -0.110 0.000 0.635 181 G HN 0.703 nan 8.290 nan 0.000 0.495 182 L N 3.917 124.667 121.223 -0.789 0.000 2.660 182 L HA 0.420 4.756 4.340 -0.007 0.000 0.272 182 L C -1.694 174.892 176.870 -0.473 0.000 1.194 182 L CA -1.079 53.165 54.840 -0.993 0.000 0.945 182 L CB -0.071 41.671 42.059 -0.529 0.000 1.212 182 L HN 0.040 nan 8.230 nan 0.000 0.490 183 P HA 0.025 nan 4.420 nan 0.000 0.266 183 P C -0.621 176.541 177.300 -0.229 0.000 1.195 183 P CA 0.014 62.999 63.100 -0.192 0.000 0.768 183 P CB 0.355 32.001 31.700 -0.089 0.000 0.838 184 L N 2.111 123.177 121.223 -0.262 0.000 2.453 184 L HA 0.300 4.636 4.340 -0.007 0.000 0.272 184 L C 0.918 177.416 176.870 -0.621 0.000 1.182 184 L CA 0.856 55.425 54.840 -0.451 0.000 0.858 184 L CB 0.180 41.944 42.059 -0.491 0.000 1.120 184 L HN 0.403 nan 8.230 nan 0.000 0.474 185 S N 0.285 115.620 115.700 -0.609 0.000 2.537 185 S HA 0.246 4.712 4.470 -0.007 0.000 0.271 185 S C 0.543 175.084 174.600 -0.099 0.000 1.148 185 S CA -0.594 57.420 58.200 -0.310 0.000 0.868 185 S CB 1.984 65.098 63.200 -0.144 0.000 1.115 185 S HN 0.607 nan 8.310 nan 0.000 0.461 186 S N 2.409 118.224 115.700 0.193 0.000 2.368 186 S HA -0.082 4.383 4.470 -0.007 0.000 0.225 186 S C 1.768 176.321 174.600 -0.078 0.000 1.030 186 S CA 1.038 59.327 58.200 0.148 0.000 0.999 186 S CB -0.216 63.077 63.200 0.155 0.000 0.844 186 S HN 0.665 nan 8.310 nan 0.000 0.459 187 R N 1.324 121.771 120.500 -0.088 0.000 2.193 187 R HA 0.019 4.355 4.340 -0.007 0.000 0.229 187 R C 1.558 177.809 176.300 -0.082 0.000 1.110 187 R CA 0.870 56.903 56.100 -0.112 0.000 0.988 187 R CB -0.346 29.927 30.300 -0.046 0.000 0.871 187 R HN 0.310 nan 8.270 nan 0.000 0.458 188 N N 1.118 119.772 118.700 -0.077 0.000 2.258 188 N HA -0.166 4.570 4.740 -0.007 0.000 0.187 188 N C 1.042 176.523 175.510 -0.050 0.000 1.012 188 N CA 1.274 54.285 53.050 -0.065 0.000 0.870 188 N CB -0.042 38.390 38.487 -0.091 0.000 0.977 188 N HN 0.223 nan 8.380 nan 0.000 0.434 189 K N 0.025 120.391 120.400 -0.057 0.000 2.442 189 K HA 0.063 4.379 4.320 -0.007 0.000 0.198 189 K C 0.735 177.307 176.600 -0.046 0.000 1.042 189 K CA 0.528 56.787 56.287 -0.047 0.000 0.958 189 K CB 0.121 32.589 32.500 -0.053 0.000 0.766 189 K HN 0.154 nan 8.250 nan 0.000 0.474 190 N N 0.383 119.053 118.700 -0.049 0.000 2.353 190 N HA 0.051 4.787 4.740 -0.007 0.000 0.185 190 N C -0.205 175.301 175.510 -0.007 0.000 1.098 190 N CA 0.302 53.334 53.050 -0.030 0.000 0.872 190 N CB 0.223 38.692 38.487 -0.030 0.000 0.970 190 N HN 0.098 nan 8.380 nan 0.000 0.467 191 L N 1.396 122.616 121.223 -0.005 0.000 2.367 191 L HA 0.142 4.478 4.340 -0.007 0.000 0.275 191 L C 1.285 178.161 176.870 0.009 0.000 1.129 191 L CA -0.392 54.455 54.840 0.012 0.000 0.839 191 L CB 0.593 42.662 42.059 0.016 0.000 1.133 191 L HN 0.087 nan 8.230 nan 0.000 0.453 192 T N -1.221 113.343 114.554 0.016 0.000 2.698 192 T HA 0.066 4.412 4.350 -0.007 0.000 0.295 192 T C 1.370 176.077 174.700 0.012 0.000 1.007 192 T CA -0.185 61.922 62.100 0.012 0.000 0.980 192 T CB 0.957 69.834 68.868 0.014 0.000 1.036 192 T HN 0.705 nan 8.240 nan 0.000 0.526 193 S N 0.226 115.931 115.700 0.008 0.000 2.368 193 S HA -0.189 4.277 4.470 -0.007 0.000 0.225 193 S C 2.216 176.823 174.600 0.011 0.000 1.030 193 S CA 1.624 59.828 58.200 0.007 0.000 0.999 193 S CB -1.820 61.382 63.200 0.004 0.000 0.844 193 S HN 1.035 nan 8.310 nan 0.000 0.459 194 T N 0.021 114.583 114.554 0.013 0.000 2.904 194 T HA -0.074 4.272 4.350 -0.007 0.000 0.267 194 T C 1.322 176.037 174.700 0.025 0.000 1.059 194 T CA 1.267 63.377 62.100 0.016 0.000 1.137 194 T CB -0.702 68.175 68.868 0.015 0.000 0.879 194 T HN 0.238 nan 8.240 nan 0.000 0.467 195 D N 1.711 122.131 120.400 0.032 0.000 2.104 195 D HA -0.053 4.583 4.640 -0.007 0.000 0.194 195 D C 2.135 178.465 176.300 0.051 0.000 0.994 195 D CA 0.728 54.758 54.000 0.050 0.000 0.830 195 D CB -0.341 40.491 40.800 0.053 0.000 0.959 195 D HN 0.297 nan 8.370 nan 0.000 0.452 196 I N 1.440 122.030 120.570 0.034 0.000 2.248 196 I HA -0.256 3.910 4.170 -0.007 0.000 0.248 196 I C 2.348 178.481 176.117 0.026 0.000 1.107 196 I CA 1.341 62.656 61.300 0.025 0.000 1.373 196 I CB -1.079 36.926 38.000 0.009 0.000 1.055 196 I HN 0.281 nan 8.210 nan 0.000 0.418 197 E N 0.905 121.118 120.200 0.022 0.000 2.158 197 E HA -0.119 4.227 4.350 -0.007 0.000 0.191 197 E C 2.253 178.865 176.600 0.020 0.000 0.982 197 E CA 0.787 57.197 56.400 0.016 0.000 0.823 197 E CB -0.462 29.244 29.700 0.010 0.000 0.766 197 E HN 0.421 nan 8.360 nan 0.000 0.468 198 I N 1.812 122.398 120.570 0.027 0.000 2.179 198 I HA -0.246 3.920 4.170 -0.007 0.000 0.242 198 I C 2.730 178.866 176.117 0.032 0.000 1.088 198 I CA 1.106 62.419 61.300 0.023 0.000 1.357 198 I CB -0.433 37.588 38.000 0.036 0.000 1.051 198 I HN 0.257 nan 8.210 nan 0.000 0.409 199 A N 1.226 124.091 122.820 0.075 0.000 1.883 199 A HA -0.247 4.068 4.320 -0.007 0.000 0.217 199 A C 2.076 179.739 177.584 0.131 0.000 1.186 199 A CA 2.165 54.279 52.037 0.129 0.000 0.624 199 A CB -0.766 18.325 19.000 0.151 0.000 0.822 199 A HN 0.433 nan 8.150 nan 0.000 0.444 200 N N -0.033 118.711 118.700 0.073 0.000 2.120 200 N HA -0.129 4.606 4.740 -0.007 0.000 0.188 200 N C 1.616 177.165 175.510 0.066 0.000 1.024 200 N CA 1.524 54.614 53.050 0.067 0.000 0.852 200 N CB -0.368 38.134 38.487 0.025 0.000 1.003 200 N HN 0.578 nan 8.380 nan 0.000 0.424 201 K N 0.320 120.735 120.400 0.026 0.000 2.063 201 K HA -0.082 4.233 4.320 -0.007 0.000 0.208 201 K C 1.803 178.379 176.600 -0.039 0.000 1.048 201 K CA 0.772 57.054 56.287 -0.008 0.000 0.928 201 K CB -0.130 32.356 32.500 -0.023 0.000 0.713 201 K HN 0.025 nan 8.250 nan 0.000 0.442 202 I N 0.289 120.824 120.570 -0.058 0.000 2.151 202 I HA -0.280 3.886 4.170 -0.007 0.000 0.243 202 I C 1.922 177.908 176.117 -0.218 0.000 1.080 202 I CA 1.607 62.794 61.300 -0.187 0.000 1.339 202 I CB -0.620 37.180 38.000 -0.333 0.000 1.039 202 I HN 0.144 nan 8.210 nan 0.000 0.409 203 Y N -0.076 120.170 120.300 -0.091 0.000 2.516 203 Y HA -0.100 4.446 4.550 -0.007 0.000 0.291 203 Y C 2.503 178.359 175.900 -0.073 0.000 1.131 203 Y CA 0.919 58.980 58.100 -0.064 0.000 1.281 203 Y CB -0.157 38.279 38.460 -0.040 0.000 1.013 203 Y HN 0.272 nan 8.280 nan 0.000 0.554 204 E N 0.492 120.707 120.200 0.024 0.000 2.107 204 E HA -0.153 4.193 4.350 -0.007 0.000 0.191 204 E C 1.897 178.454 176.600 -0.072 0.000 0.982 204 E CA 0.981 57.370 56.400 -0.019 0.000 0.809 204 E CB -0.108 29.581 29.700 -0.017 0.000 0.756 204 E HN 0.474 nan 8.360 nan 0.000 0.459 205 I N 0.685 121.192 120.570 -0.106 0.000 2.233 205 I HA -0.265 3.901 4.170 -0.007 0.000 0.243 205 I C 2.313 178.315 176.117 -0.191 0.000 1.093 205 I CA 0.758 61.972 61.300 -0.143 0.000 1.380 205 I CB -0.158 37.753 38.000 -0.149 0.000 1.067 205 I HN 0.180 nan 8.210 nan 0.000 0.413 206 L N 0.204 121.296 121.223 -0.219 0.000 2.042 206 L HA -0.215 4.121 4.340 -0.007 0.000 0.210 206 L C 2.735 179.488 176.870 -0.195 0.000 1.076 206 L CA 1.446 56.158 54.840 -0.212 0.000 0.749 206 L CB -0.578 41.313 42.059 -0.279 0.000 0.893 206 L HN 0.166 nan 8.230 nan 0.000 0.432 207 R N -0.200 120.211 120.500 -0.148 0.000 2.152 207 R HA -0.161 4.175 4.340 -0.007 0.000 0.232 207 R C 1.954 178.182 176.300 -0.121 0.000 1.117 207 R CA 1.115 57.147 56.100 -0.113 0.000 0.981 207 R CB -0.118 30.143 30.300 -0.065 0.000 0.870 207 R HN 0.534 nan 8.270 nan 0.000 0.451 208 Q N -0.251 119.462 119.800 -0.145 0.000 2.403 208 Q HA 0.030 4.366 4.340 -0.007 0.000 0.203 208 Q C -0.451 175.422 176.000 -0.211 0.000 0.932 208 Q CA 0.108 55.825 55.803 -0.143 0.000 0.945 208 Q CB 0.421 29.089 28.738 -0.117 0.000 1.045 208 Q HN 0.197 nan 8.270 nan 0.000 0.511 209 D N 0.478 120.665 120.400 -0.355 0.000 2.229 209 D HA 0.016 4.652 4.640 -0.007 0.000 0.249 209 D C 0.069 175.996 176.300 -0.621 0.000 1.027 209 D CA -0.340 53.325 54.000 -0.558 0.000 0.923 209 D CB 1.118 41.402 40.800 -0.860 0.000 1.174 209 D HN 0.033 nan 8.370 nan 0.000 0.443 210 D N 1.341 121.487 120.400 -0.422 0.000 2.379 210 D HA 0.007 4.643 4.640 -0.007 0.000 0.208 210 D C 0.194 176.524 176.300 0.050 0.000 1.065 210 D CA -0.179 53.742 54.000 -0.131 0.000 0.848 210 D CB -0.315 40.465 40.800 -0.032 0.000 0.949 210 D HN 0.467 nan 8.370 nan 0.000 0.509 211 F N 0.259 120.223 119.950 0.022 0.000 2.988 211 F HA -0.277 4.246 4.527 -0.007 0.000 0.287 211 F C 1.643 177.458 175.800 0.026 0.000 0.781 211 F CA 0.662 58.683 58.000 0.034 0.000 1.221 211 F CB -2.638 36.399 39.000 0.061 0.000 1.392 211 F HN 0.167 nan 8.300 nan 0.000 0.425 212 S N -1.531 114.232 115.700 0.105 0.000 2.489 212 S HA 0.058 4.523 4.470 -0.007 0.000 0.228 212 S C 0.708 175.343 174.600 0.059 0.000 0.995 212 S CA 0.913 59.159 58.200 0.077 0.000 0.934 212 S CB 0.164 63.387 63.200 0.040 0.000 0.771 212 S HN 0.464 nan 8.310 nan 0.000 0.522 213 N N 0.558 119.287 118.700 0.048 0.000 2.640 213 N HA 0.334 5.070 4.740 -0.007 0.000 0.262 213 N C 0.155 175.692 175.510 0.045 0.000 1.174 213 N CA -0.355 52.717 53.050 0.036 0.000 0.791 213 N CB 0.734 39.227 38.487 0.010 0.000 1.279 213 N HN 0.192 nan 8.380 nan 0.000 0.535 214 L N 0.626 121.893 121.223 0.074 0.000 2.275 214 L HA 0.025 4.361 4.340 -0.007 0.000 0.215 214 L C 2.143 179.046 176.870 0.055 0.000 1.119 214 L CA 0.673 55.566 54.840 0.088 0.000 0.790 214 L CB -0.010 42.114 42.059 0.108 0.000 0.919 214 L HN 0.520 nan 8.230 nan 0.000 0.443 215 E N 0.874 121.098 120.200 0.040 0.000 2.031 215 E HA -0.237 4.109 4.350 -0.007 0.000 0.193 215 E C 1.962 178.569 176.600 0.013 0.000 0.994 215 E CA 1.502 57.918 56.400 0.027 0.000 0.800 215 E CB 0.092 29.805 29.700 0.022 0.000 0.752 215 E HN 0.557 nan 8.360 nan 0.000 0.447 216 E N 0.238 120.440 120.200 0.004 0.000 2.150 216 E HA -0.173 4.172 4.350 -0.007 0.000 0.193 216 E C 2.075 178.661 176.600 -0.024 0.000 0.985 216 E CA 0.413 56.806 56.400 -0.012 0.000 0.814 216 E CB -0.036 29.651 29.700 -0.021 0.000 0.752 216 E HN 0.086 nan 8.360 nan 0.000 0.466 217 L N 0.786 121.998 121.223 -0.019 0.000 2.109 217 L HA -0.096 4.240 4.340 -0.007 0.000 0.207 217 L C 2.086 178.942 176.870 -0.023 0.000 1.086 217 L CA 1.812 56.631 54.840 -0.035 0.000 0.760 217 L CB -0.620 41.429 42.059 -0.017 0.000 0.910 217 L HN -0.026 nan 8.230 nan 0.000 0.437 218 T N 0.225 114.781 114.554 0.004 0.000 2.708 218 T HA -0.125 4.221 4.350 -0.007 0.000 0.266 218 T C 1.689 176.384 174.700 -0.009 0.000 1.037 218 T CA 1.540 63.645 62.100 0.007 0.000 1.146 218 T CB -0.310 68.577 68.868 0.031 0.000 0.865 218 T HN 0.367 nan 8.240 nan 0.000 0.435 219 N N 1.139 119.833 118.700 -0.009 0.000 2.166 219 N HA -0.045 4.690 4.740 -0.007 0.000 0.186 219 N C 1.817 177.310 175.510 -0.028 0.000 1.019 219 N CA 1.059 54.101 53.050 -0.014 0.000 0.856 219 N CB -0.179 38.301 38.487 -0.011 0.000 0.993 219 N HN 0.419 nan 8.380 nan 0.000 0.426 220 K N 0.515 120.890 120.400 -0.042 0.000 2.057 220 K HA 0.089 4.405 4.320 -0.007 0.000 0.206 220 K C 2.066 178.623 176.600 -0.072 0.000 1.050 220 K CA 0.647 56.899 56.287 -0.058 0.000 0.935 220 K CB -0.063 32.394 32.500 -0.072 0.000 0.715 220 K HN 0.119 nan 8.250 nan 0.000 0.439 221 I N 1.530 122.049 120.570 -0.085 0.000 2.226 221 I HA -0.288 3.878 4.170 -0.007 0.000 0.245 221 I C 1.577 177.643 176.117 -0.086 0.000 1.100 221 I CA 1.001 62.228 61.300 -0.121 0.000 1.374 221 I CB -0.275 37.634 38.000 -0.151 0.000 1.057 221 I HN 0.196 nan 8.210 nan 0.000 0.413 222 N N 0.499 119.172 118.700 -0.045 0.000 2.381 222 N HA -0.133 4.602 4.740 -0.007 0.000 0.182 222 N C 1.912 177.412 175.510 -0.017 0.000 1.025 222 N CA 1.559 54.599 53.050 -0.016 0.000 0.888 222 N CB -0.329 38.159 38.487 0.003 0.000 0.965 222 N HN 0.384 nan 8.380 nan 0.000 0.438 223 S N -0.564 115.120 115.700 -0.028 0.000 2.561 223 S HA -0.047 4.419 4.470 -0.007 0.000 0.225 223 S C 1.747 176.332 174.600 -0.025 0.000 0.977 223 S CA 1.060 59.246 58.200 -0.023 0.000 0.926 223 S CB -0.537 62.648 63.200 -0.025 0.000 0.769 223 S HN 0.418 nan 8.310 nan 0.000 0.533 224 T N -3.082 111.451 114.554 -0.035 0.000 3.088 224 T HA 0.449 4.795 4.350 -0.007 0.000 0.259 224 T C 1.677 176.370 174.700 -0.012 0.000 1.122 224 T CA 0.911 62.992 62.100 -0.032 0.000 1.095 224 T CB -0.324 68.510 68.868 -0.055 0.000 0.930 224 T HN 1.137 nan 8.240 nan 0.000 0.508 225 G N 0.951 109.749 108.800 -0.003 0.000 2.218 225 G HA2 0.009 3.965 3.960 -0.007 0.000 0.216 225 G HA3 0.009 3.965 3.960 -0.007 0.000 0.216 225 G C 0.380 175.304 174.900 0.040 0.000 0.994 225 G CA -0.131 44.979 45.100 0.017 0.000 0.637 225 G HN 1.106 nan 8.290 nan 0.000 0.505 226 A N 0.013 122.853 122.820 0.033 0.000 2.386 226 A HA 0.670 4.986 4.320 -0.007 0.000 0.246 226 A C 0.363 178.005 177.584 0.096 0.000 1.089 226 A CA 0.667 52.755 52.037 0.085 0.000 0.790 226 A CB 0.357 19.359 19.000 0.004 0.000 1.042 226 A HN 0.400 nan 8.150 nan 0.000 0.497 227 K N 1.271 121.778 120.400 0.179 0.000 2.425 227 K HA 0.323 4.639 4.320 -0.007 0.000 0.259 227 K C -0.914 175.814 176.600 0.213 0.000 0.978 227 K CA -0.502 55.882 56.287 0.161 0.000 0.883 227 K CB 1.440 34.026 32.500 0.142 0.000 1.110 227 K HN 0.549 nan 8.250 nan 0.000 0.436 228 L N 4.304 125.612 121.223 0.141 0.000 2.462 228 L HA 0.013 4.349 4.340 -0.007 0.000 0.272 228 L C 0.914 177.864 176.870 0.134 0.000 1.166 228 L CA 0.850 55.772 54.840 0.137 0.000 0.880 228 L CB 0.942 43.042 42.059 0.069 0.000 1.142 228 L HN 0.818 nan 8.230 nan 0.000 0.473 229 Q N 5.513 125.375 119.800 0.104 0.000 2.036 229 Q HA -0.004 4.332 4.340 -0.007 0.000 0.195 229 Q C -0.725 175.378 176.000 0.172 0.000 0.971 229 Q CA 1.304 57.177 55.803 0.116 0.000 0.826 229 Q CB 0.277 29.046 28.738 0.051 0.000 0.896 229 Q HN 0.771 nan 8.270 nan 0.000 0.449 230 Y N -2.561 117.795 120.300 0.093 0.000 2.592 230 Y HA 0.705 5.251 4.550 -0.007 0.000 0.334 230 Y C -1.383 174.567 175.900 0.083 0.000 1.136 230 Y CA -1.362 56.781 58.100 0.071 0.000 1.042 230 Y CB 1.248 39.736 38.460 0.047 0.000 1.325 230 Y HN -0.061 nan 8.280 nan 0.000 0.457 231 I N 2.459 123.190 120.570 0.270 0.000 2.607 231 I HA 0.467 4.633 4.170 -0.007 0.000 0.290 231 I C -1.823 174.421 176.117 0.212 0.000 1.129 231 I CA -0.412 61.014 61.300 0.208 0.000 1.042 231 I CB 1.985 40.059 38.000 0.123 0.000 1.242 231 I HN 0.872 nan 8.210 nan 0.000 0.421 232 Q N 5.924 125.846 119.800 0.202 0.000 2.435 232 Q HA 0.423 4.759 4.340 -0.007 0.000 0.282 232 Q C -1.629 174.426 176.000 0.092 0.000 1.020 232 Q CA -1.129 54.748 55.803 0.122 0.000 0.820 232 Q CB 3.167 31.949 28.738 0.073 0.000 1.436 232 Q HN 0.519 nan 8.270 nan 0.000 0.395 233 K N 1.654 122.082 120.400 0.046 0.000 2.248 233 K HA 0.458 4.774 4.320 -0.007 0.000 0.281 233 K C -0.772 175.837 176.600 0.015 0.000 1.054 233 K CA -0.339 55.965 56.287 0.029 0.000 0.903 233 K CB 1.092 33.599 32.500 0.011 0.000 1.077 233 K HN 0.327 nan 8.250 nan 0.000 0.474 234 L N 5.021 126.274 121.223 0.049 0.000 2.319 234 L HA 0.240 4.576 4.340 -0.007 0.000 0.281 234 L C 0.020 176.903 176.870 0.021 0.000 1.005 234 L CA 0.054 54.869 54.840 -0.041 0.000 0.828 234 L CB 0.514 42.403 42.059 -0.282 0.000 1.227 234 L HN 0.881 nan 8.230 nan 0.000 0.415 235 N N 2.948 121.647 118.700 -0.001 0.000 1.347 235 N HA -0.323 4.413 4.740 -0.007 0.000 0.148 235 N C 0.223 175.738 175.510 0.008 0.000 0.780 235 N CA 2.198 55.254 53.050 0.011 0.000 1.015 235 N CB -0.565 37.938 38.487 0.026 0.000 1.262 235 N HN 0.916 nan 8.380 nan 0.000 0.496 236 N N 1.728 120.430 118.700 0.003 0.000 2.275 236 N HA 0.236 4.972 4.740 -0.007 0.000 0.236 236 N C -0.452 175.027 175.510 -0.052 0.000 1.154 236 N CA 0.068 53.111 53.050 -0.012 0.000 0.866 236 N CB 0.410 38.898 38.487 0.001 0.000 1.093 236 N HN 0.302 nan 8.380 nan 0.000 0.515 237 R N -0.025 120.435 120.500 -0.067 0.000 2.778 237 R HA 0.483 4.818 4.340 -0.007 0.000 0.277 237 R C -0.563 175.609 176.300 -0.213 0.000 0.977 237 R CA -0.950 55.030 56.100 -0.201 0.000 0.950 237 R CB 1.651 31.742 30.300 -0.349 0.000 1.165 237 R HN 0.022 nan 8.270 nan 0.000 0.474 238 I N 2.646 122.917 120.570 -0.497 0.000 2.353 238 I HA 0.290 4.456 4.170 -0.007 0.000 0.293 238 I C -0.300 175.379 176.117 -0.729 0.000 0.992 238 I CA -0.376 60.586 61.300 -0.563 0.000 1.268 238 I CB 0.547 38.001 38.000 -0.910 0.000 1.387 238 I HN 0.452 nan 8.210 nan 0.000 0.478 239 F N 7.006 126.753 119.950 -0.338 0.000 2.469 239 F HA 0.674 5.197 4.527 -0.007 0.000 0.332 239 F C 0.214 175.990 175.800 -0.041 0.000 1.103 239 F CA -0.747 57.152 58.000 -0.168 0.000 0.979 239 F CB 1.758 40.767 39.000 0.015 0.000 1.137 239 F HN 0.324 nan 8.300 nan 0.000 0.463 240 L N 1.245 122.482 121.223 0.024 0.000 2.479 240 L HA 1.092 5.428 4.340 -0.007 0.000 0.255 240 L C -1.626 175.021 176.870 -0.371 0.000 1.026 240 L CA -0.961 53.780 54.840 -0.165 0.000 0.842 240 L CB 2.251 44.289 42.059 -0.035 0.000 1.444 240 L HN 0.632 nan 8.230 nan 0.000 0.409 241 A N 1.228 123.678 122.820 -0.615 0.000 2.574 241 A HA 0.913 5.228 4.320 -0.007 0.000 0.297 241 A C -1.374 176.075 177.584 -0.225 0.000 1.062 241 A CA -0.388 51.339 52.037 -0.517 0.000 0.686 241 A CB 1.448 20.018 19.000 -0.716 0.000 1.285 241 A HN 1.290 nan 8.150 nan 0.000 0.403 242 F N -1.207 118.598 119.950 -0.240 0.000 2.713 242 F HA 0.794 5.317 4.527 -0.007 0.000 0.311 242 F C -1.715 173.997 175.800 -0.148 0.000 1.141 242 F CA -1.293 56.635 58.000 -0.120 0.000 0.939 242 F CB 0.867 39.838 39.000 -0.049 0.000 1.325 242 F HN 0.466 nan 8.300 nan 0.000 0.453 243 Y N 1.926 122.323 120.300 0.161 0.000 2.387 243 Y HA 0.725 5.270 4.550 -0.007 0.000 0.336 243 Y C -0.201 175.834 175.900 0.225 0.000 1.067 243 Y CA -0.848 57.307 58.100 0.092 0.000 1.114 243 Y CB 1.859 40.353 38.460 0.057 0.000 1.208 243 Y HN 0.493 nan 8.280 nan 0.000 0.458 244 I N 3.317 124.084 120.570 0.328 0.000 2.410 244 I HA 0.448 4.614 4.170 -0.007 0.000 0.286 244 I C 0.729 176.962 176.117 0.193 0.000 1.009 244 I CA -0.407 61.046 61.300 0.255 0.000 1.111 244 I CB 1.122 39.264 38.000 0.236 0.000 1.262 244 I HN 0.892 nan 8.210 nan 0.000 0.443 245 G N 6.252 115.141 108.800 0.148 0.000 2.629 245 G HA2 -0.373 3.582 3.960 -0.007 0.000 0.313 245 G HA3 -0.373 3.582 3.960 -0.007 0.000 0.313 245 G C 0.583 175.564 174.900 0.135 0.000 1.217 245 G CA 0.482 45.644 45.100 0.104 0.000 0.994 245 G HN 0.607 nan 8.290 nan 0.000 0.549 246 K N -0.112 120.368 120.400 0.134 0.000 2.387 246 K HA 0.511 4.827 4.320 -0.007 0.000 0.198 246 K C 0.247 177.030 176.600 0.305 0.000 1.022 246 K CA 0.143 56.535 56.287 0.175 0.000 1.128 246 K CB 0.910 33.468 32.500 0.096 0.000 0.853 246 K HN 0.319 nan 8.250 nan 0.000 0.523 247 V N 1.772 121.837 119.914 0.251 0.000 2.383 247 V HA 0.290 4.406 4.120 -0.007 0.000 0.275 247 V C -0.077 175.977 176.094 -0.067 0.000 1.036 247 V CA -0.840 61.521 62.300 0.101 0.000 0.889 247 V CB 1.228 33.075 31.823 0.041 0.000 0.985 247 V HN 0.113 nan 8.190 nan 0.000 0.459 248 R N 5.496 125.815 120.500 -0.301 0.000 2.229 248 R HA 0.641 4.976 4.340 -0.007 0.000 0.332 248 R C -1.299 174.674 176.300 -0.544 0.000 0.989 248 R CA -0.455 55.188 56.100 -0.762 0.000 0.842 248 R CB 0.692 30.389 30.300 -1.006 0.000 1.119 248 R HN 0.683 nan 8.270 nan 0.000 0.456 249 L N 6.419 127.195 121.223 -0.744 0.000 2.333 249 L HA 0.640 4.976 4.340 -0.007 0.000 0.269 249 L C 0.069 176.509 176.870 -0.717 0.000 1.010 249 L CA -1.128 53.299 54.840 -0.689 0.000 0.818 249 L CB 1.937 43.539 42.059 -0.762 0.000 1.306 249 L HN 0.631 nan 8.230 nan 0.000 0.430 250 I N -1.667 118.686 120.570 -0.362 0.000 3.042 250 I HA 0.786 4.951 4.170 -0.007 0.000 0.310 250 I C -1.716 174.380 176.117 -0.035 0.000 1.117 250 I CA -0.440 60.740 61.300 -0.200 0.000 1.003 250 I CB 2.593 40.530 38.000 -0.105 0.000 1.228 250 I HN 0.472 nan 8.210 nan 0.000 0.443 251 D N 1.778 122.189 120.400 0.018 0.000 2.623 251 D HA 0.478 5.114 4.640 -0.007 0.000 0.241 251 D C -1.931 174.262 176.300 -0.178 0.000 1.241 251 D CA -0.297 53.735 54.000 0.053 0.000 0.788 251 D CB 2.452 43.442 40.800 0.317 0.000 1.413 251 D HN 0.958 nan 8.370 nan 0.000 0.429 252 N N -0.066 118.455 118.700 -0.298 0.000 2.405 252 N HA 0.748 5.484 4.740 -0.007 0.000 0.274 252 N C -1.572 173.613 175.510 -0.541 0.000 1.170 252 N CA -0.748 51.824 53.050 -0.797 0.000 0.848 252 N CB 1.502 39.265 38.487 -1.207 0.000 1.629 252 N HN 0.228 nan 8.380 nan 0.000 0.481 253 F N -1.625 118.094 119.950 -0.385 0.000 2.713 253 F HA 0.520 5.043 4.527 -0.007 0.000 0.311 253 F C -1.246 174.384 175.800 -0.283 0.000 1.141 253 F CA -1.508 56.342 58.000 -0.249 0.000 0.939 253 F CB 0.904 39.828 39.000 -0.127 0.000 1.325 253 F HN 0.328 nan 8.300 nan 0.000 0.453 254 L N 3.054 124.320 121.223 0.072 0.000 2.490 254 L HA 0.140 4.476 4.340 -0.007 0.000 0.274 254 L C 1.862 178.771 176.870 0.066 0.000 1.201 254 L CA -0.256 54.592 54.840 0.014 0.000 0.869 254 L CB 0.570 42.646 42.059 0.028 0.000 1.123 254 L HN 0.794 nan 8.230 nan 0.000 0.484 255 K N 2.741 123.121 120.400 -0.034 0.000 2.097 255 K HA -0.222 4.094 4.320 -0.007 0.000 0.206 255 K C 1.660 178.308 176.600 0.080 0.000 1.049 255 K CA 1.925 58.173 56.287 -0.065 0.000 0.933 255 K CB 0.161 32.617 32.500 -0.074 0.000 0.717 255 K HN 0.713 nan 8.250 nan 0.000 0.442 256 E N 0.398 120.637 120.200 0.066 0.000 2.153 256 E HA -0.128 4.218 4.350 -0.007 0.000 0.194 256 E C 1.610 178.255 176.600 0.076 0.000 0.988 256 E CA 2.248 58.694 56.400 0.075 0.000 0.811 256 E CB -0.199 29.530 29.700 0.048 0.000 0.746 256 E HN 0.463 nan 8.360 nan 0.000 0.466 257 T N -3.667 110.926 114.554 0.064 0.000 3.039 257 T HA 0.413 4.759 4.350 -0.007 0.000 0.250 257 T C 1.228 175.925 174.700 -0.004 0.000 1.052 257 T CA 0.436 62.556 62.100 0.033 0.000 1.125 257 T CB -0.333 68.549 68.868 0.022 0.000 0.908 257 T HN 0.460 nan 8.240 nan 0.000 0.473 258 G N 2.664 111.453 108.800 -0.018 0.000 2.750 258 G HA2 -0.100 3.856 3.960 -0.007 0.000 0.228 258 G HA3 -0.100 3.856 3.960 -0.007 0.000 0.228 258 G C -2.738 171.779 174.900 -0.639 0.000 1.367 258 G CA -0.416 44.479 45.100 -0.341 0.000 0.871 258 G HN 0.468 nan 8.290 nan 0.000 0.560 259 P HA 0.318 nan 4.420 nan 0.000 0.231 259 P C 0.434 177.642 177.300 -0.154 0.000 1.811 259 P CA 0.272 63.098 63.100 -0.458 0.000 1.051 259 P CB -0.184 31.360 31.700 -0.258 0.000 1.951 260 S N 0.783 116.416 115.700 -0.111 0.000 2.603 260 S HA 0.590 5.056 4.470 -0.007 0.000 0.268 260 S C 0.253 174.834 174.600 -0.032 0.000 1.317 260 S CA -0.195 57.970 58.200 -0.057 0.000 1.012 260 S CB -0.097 63.080 63.200 -0.038 0.000 0.926 260 S HN 0.614 nan 8.310 nan 0.000 0.539 261 C N 0.000 119.285 119.300 -0.026 0.000 2.653 261 C HA 0.000 4.456 4.460 -0.007 0.000 0.325 261 C CA 0.000 59.006 59.018 -0.020 0.000 1.963 261 C CB 0.000 27.731 27.740 -0.015 0.000 2.134 261 C HN 0.000 nan 8.230 nan 0.000 0.568