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 2seb_1_A DATA FIRST_RESID 1 DATA SEQUENCE IKEEHVIIQA EFYLNPDQSG EFMFDFDGDE IFHVDMAKKE TVWRLEEFGR DATA SEQUENCE FASFEAQGAL ANIAVDKANL EIMTKRSNYT PITNVPPEVT VLTNSPVELR DATA SEQUENCE EPNVLIcFID KFTPPVVNVT WLRNGKPVTT GVSETVFLPR EDHLFRKFHY DATA SEQUENCE LPFLPSTEDV YDcRVEHWGL DEPLLKHWEF 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.102 176.117 -0.025 0.000 1.063 1 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 1 I CB 0.000 37.984 38.000 -0.027 0.000 1.214 2 K N 0.825 121.205 120.400 -0.034 0.000 2.450 2 K HA 0.721 5.041 4.320 -0.000 0.000 0.248 2 K C 0.069 176.638 176.600 -0.052 0.000 1.056 2 K CA 0.115 56.380 56.287 -0.037 0.000 0.974 2 K CB 0.713 33.190 32.500 -0.038 0.000 1.334 2 K HN 1.118 nan 8.250 nan 0.000 0.516 3 E N 0.429 120.597 120.200 -0.055 0.000 2.452 3 E HA -0.068 4.282 4.350 -0.000 0.000 0.261 3 E C -0.374 176.151 176.600 -0.125 0.000 0.987 3 E CA 0.063 56.421 56.400 -0.071 0.000 0.926 3 E CB 0.615 30.281 29.700 -0.057 0.000 0.934 3 E HN 0.611 nan 8.360 nan 0.000 0.452 4 E N 2.013 122.099 120.200 -0.190 0.000 2.244 4 E HA 0.056 4.406 4.350 -0.000 0.000 0.196 4 E C 0.069 176.302 176.600 -0.612 0.000 0.939 4 E CA 0.282 56.437 56.400 -0.408 0.000 0.884 4 E CB 0.257 29.658 29.700 -0.499 0.000 0.850 4 E HN 0.530 nan 8.360 nan 0.000 0.481 5 H N -0.703 118.332 119.070 -0.059 0.000 2.961 5 H HA 0.516 5.072 4.556 -0.000 0.000 0.371 5 H C -1.360 173.891 175.328 -0.129 0.000 1.190 5 H CA -0.828 55.133 56.048 -0.146 0.000 1.138 5 H CB 2.205 31.973 29.762 0.011 0.000 1.816 5 H HN -0.101 nan 8.280 nan 0.000 0.551 6 V N 3.606 123.461 119.914 -0.098 0.000 2.655 6 V HA 0.404 4.524 4.120 -0.000 0.000 0.301 6 V C -1.182 174.876 176.094 -0.060 0.000 1.082 6 V CA -0.435 61.829 62.300 -0.060 0.000 0.899 6 V CB 1.405 33.181 31.823 -0.079 0.000 1.014 6 V HN 0.601 nan 8.190 nan 0.000 0.429 7 I N 7.519 128.127 120.570 0.063 0.000 2.378 7 I HA 0.546 4.716 4.170 -0.000 0.000 0.291 7 I C -0.571 175.538 176.117 -0.013 0.000 0.992 7 I CA -0.476 60.898 61.300 0.123 0.000 1.154 7 I CB 1.801 39.962 38.000 0.269 0.000 1.315 7 I HN 0.437 nan 8.210 nan 0.000 0.448 8 I N 5.841 126.349 120.570 -0.103 0.000 2.436 8 I HA 0.257 4.427 4.170 -0.000 0.000 0.289 8 I C -0.245 175.563 176.117 -0.515 0.000 1.010 8 I CA -0.559 60.603 61.300 -0.231 0.000 1.098 8 I CB 1.923 39.831 38.000 -0.153 0.000 1.266 8 I HN 0.566 nan 8.210 nan 0.000 0.434 9 Q N 5.820 125.201 119.800 -0.698 0.000 2.456 9 Q HA 0.595 4.935 4.340 -0.000 0.000 0.234 9 Q C -0.884 174.739 176.000 -0.629 0.000 1.061 9 Q CA -0.523 54.628 55.803 -1.087 0.000 0.896 9 Q CB 1.109 29.134 28.738 -1.189 0.000 1.233 9 Q HN 0.795 nan 8.270 nan 0.000 0.506 10 A N 4.582 127.082 122.820 -0.533 0.000 2.312 10 A HA 0.618 4.938 4.320 -0.000 0.000 0.326 10 A C -0.833 176.598 177.584 -0.256 0.000 1.172 10 A CA -0.548 51.326 52.037 -0.271 0.000 0.821 10 A CB 0.807 19.739 19.000 -0.114 0.000 1.166 10 A HN 0.835 nan 8.150 nan 0.000 0.493 11 E N 0.712 120.871 120.200 -0.070 0.000 2.390 11 E HA 0.725 5.075 4.350 -0.000 0.000 0.277 11 E C -1.483 175.247 176.600 0.216 0.000 0.939 11 E CA -0.655 55.759 56.400 0.024 0.000 0.769 11 E CB 1.877 31.628 29.700 0.085 0.000 1.251 11 E HN 0.867 nan 8.360 nan 0.000 0.450 12 F N -0.263 119.793 119.950 0.176 0.000 2.645 12 F HA 0.720 5.247 4.527 -0.000 0.000 0.310 12 F C -2.211 173.714 175.800 0.209 0.000 1.102 12 F CA -1.289 56.819 58.000 0.181 0.000 0.952 12 F CB 1.426 40.543 39.000 0.194 0.000 1.326 12 F HN 0.544 nan 8.300 nan 0.000 0.456 13 Y N 2.941 123.495 120.300 0.423 0.000 2.442 13 Y HA 0.759 5.309 4.550 -0.000 0.000 0.344 13 Y C -2.144 173.931 175.900 0.291 0.000 0.976 13 Y CA -1.282 56.988 58.100 0.283 0.000 1.040 13 Y CB 1.948 40.498 38.460 0.150 0.000 1.228 13 Y HN 0.966 nan 8.280 nan 0.000 0.451 14 L N 6.141 127.182 121.223 -0.304 0.000 2.365 14 L HA 0.602 4.942 4.340 -0.000 0.000 0.273 14 L C -1.626 175.100 176.870 -0.240 0.000 1.000 14 L CA -0.366 54.388 54.840 -0.144 0.000 0.819 14 L CB 1.613 43.622 42.059 -0.084 0.000 1.284 14 L HN 0.709 nan 8.230 nan 0.000 0.418 15 N N 4.157 122.848 118.700 -0.015 0.000 2.319 15 N HA 0.582 5.322 4.740 -0.000 0.000 0.305 15 N C -2.078 173.437 175.510 0.008 0.000 1.103 15 N CA -1.193 51.881 53.050 0.041 0.000 0.815 15 N CB 2.125 40.696 38.487 0.140 0.000 1.288 15 N HN 0.479 nan 8.380 nan 0.000 0.493 16 P HA 0.148 nan 4.420 nan 0.000 0.249 16 P C -0.360 176.945 177.300 0.009 0.000 1.229 16 P CA 0.340 63.450 63.100 0.016 0.000 0.788 16 P CB 0.516 32.215 31.700 -0.003 0.000 1.072 17 D N 1.032 121.428 120.400 -0.008 0.000 2.182 17 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 17 D C 0.558 176.835 176.300 -0.039 0.000 0.986 17 D CA 0.859 54.858 54.000 -0.002 0.000 0.847 17 D CB -0.480 40.326 40.800 0.010 0.000 0.942 17 D HN 0.213 nan 8.370 nan 0.000 0.467 18 Q N -0.531 119.188 119.800 -0.135 0.000 2.463 18 Q HA -0.162 4.178 4.340 -0.000 0.000 0.299 18 Q C -0.908 174.994 176.000 -0.163 0.000 1.353 18 Q CA 0.512 56.235 55.803 -0.133 0.000 0.828 18 Q CB -2.138 26.662 28.738 0.103 0.000 1.157 18 Q HN 0.468 nan 8.270 nan 0.000 0.436 19 S N -1.671 113.829 115.700 -0.333 0.000 2.568 19 S HA 0.949 5.419 4.470 -0.000 0.000 0.293 19 S C 0.175 174.639 174.600 -0.225 0.000 1.089 19 S CA -0.171 57.945 58.200 -0.140 0.000 0.945 19 S CB 2.864 66.060 63.200 -0.006 0.000 1.077 19 S HN 0.443 nan 8.310 nan 0.000 0.485 20 G N -0.227 108.509 108.800 -0.106 0.000 2.727 20 G HA2 0.680 4.639 3.960 -0.000 0.000 0.289 20 G HA3 0.680 4.639 3.960 -0.000 0.000 0.289 20 G C -1.894 172.739 174.900 -0.445 0.000 1.418 20 G CA -0.732 44.246 45.100 -0.202 0.000 0.818 20 G HN 0.858 nan 8.290 nan 0.000 0.486 21 E N -1.104 118.698 120.200 -0.663 0.000 2.372 21 E HA 0.556 4.906 4.350 -0.000 0.000 0.279 21 E C -2.284 174.256 176.600 -0.100 0.000 0.946 21 E CA -0.751 55.371 56.400 -0.464 0.000 0.769 21 E CB 2.720 31.917 29.700 -0.838 0.000 1.230 21 E HN 0.322 nan 8.360 nan 0.000 0.442 22 F N 5.562 125.474 119.950 -0.065 0.000 2.617 22 F HA 0.477 5.003 4.527 -0.000 0.000 0.325 22 F C -1.051 174.767 175.800 0.029 0.000 1.179 22 F CA -0.385 57.623 58.000 0.013 0.000 0.965 22 F CB 1.124 40.180 39.000 0.092 0.000 1.232 22 F HN 0.569 nan 8.300 nan 0.000 0.461 23 M N 3.682 123.070 119.600 -0.354 0.000 2.744 23 M HA 0.708 5.188 4.480 -0.000 0.000 0.283 23 M C -2.160 173.808 176.300 -0.552 0.000 1.275 23 M CA -0.689 54.437 55.300 -0.289 0.000 0.796 23 M CB 2.819 35.368 32.600 -0.085 0.000 1.739 23 M HN 0.380 nan 8.290 nan 0.000 0.454 24 F N 0.252 119.753 119.950 -0.748 0.000 2.556 24 F HA 0.562 5.089 4.527 -0.000 0.000 0.314 24 F C -1.043 174.598 175.800 -0.265 0.000 1.106 24 F CA -0.253 57.388 58.000 -0.599 0.000 0.911 24 F CB 2.022 40.492 39.000 -0.883 0.000 1.190 24 F HN 0.785 nan 8.300 nan 0.000 0.448 25 D N 2.210 122.581 120.400 -0.047 0.000 2.342 25 D HA 0.510 5.150 4.640 -0.000 0.000 0.243 25 D C -1.807 174.594 176.300 0.169 0.000 1.019 25 D CA -0.314 53.722 54.000 0.060 0.000 0.864 25 D CB 1.517 42.314 40.800 -0.005 0.000 1.315 25 D HN 0.300 nan 8.370 nan 0.000 0.468 26 F N 2.903 122.880 119.950 0.045 0.000 2.716 26 F HA 0.266 4.793 4.527 -0.000 0.000 0.354 26 F C -0.835 174.996 175.800 0.052 0.000 1.168 26 F CA -0.728 57.297 58.000 0.042 0.000 1.045 26 F CB 0.865 39.879 39.000 0.024 0.000 1.311 26 F HN 0.395 nan 8.300 nan 0.000 0.477 27 D N 4.190 124.333 120.400 -0.427 0.000 2.751 27 D HA -0.143 4.497 4.640 -0.000 0.000 0.233 27 D C 1.212 177.469 176.300 -0.072 0.000 1.149 27 D CA 1.984 55.803 54.000 -0.302 0.000 0.682 27 D CB -1.173 39.362 40.800 -0.440 0.000 1.068 27 D HN 1.267 nan 8.370 nan 0.000 0.429 28 G N -1.368 107.427 108.800 -0.008 0.000 2.258 28 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.233 28 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.233 28 G C -0.117 174.852 174.900 0.115 0.000 1.006 28 G CA 0.156 45.292 45.100 0.061 0.000 0.620 28 G HN 0.464 nan 8.290 nan 0.000 0.511 29 D N 0.965 121.448 120.400 0.139 0.000 2.193 29 D HA 0.395 5.035 4.640 -0.000 0.000 0.249 29 D C -0.080 176.348 176.300 0.212 0.000 1.034 29 D CA -0.314 53.793 54.000 0.177 0.000 0.902 29 D CB 1.504 42.431 40.800 0.212 0.000 1.182 29 D HN 0.390 nan 8.370 nan 0.000 0.436 30 E N 2.301 122.625 120.200 0.207 0.000 2.180 30 E HA 0.085 4.435 4.350 -0.000 0.000 0.283 30 E C 0.795 177.580 176.600 0.309 0.000 1.061 30 E CA -0.303 56.224 56.400 0.211 0.000 0.861 30 E CB 0.669 30.491 29.700 0.204 0.000 1.056 30 E HN 0.425 nan 8.360 nan 0.000 0.407 31 I N 5.116 125.856 120.570 0.284 0.000 2.277 31 I HA -0.043 4.127 4.170 -0.000 0.000 0.243 31 I C 0.564 177.041 176.117 0.599 0.000 1.094 31 I CA 0.840 62.416 61.300 0.459 0.000 1.393 31 I CB -0.047 38.155 38.000 0.337 0.000 1.078 31 I HN 0.470 nan 8.210 nan 0.000 0.417 32 F N -0.401 119.660 119.950 0.186 0.000 2.770 32 F HA 0.475 5.002 4.527 -0.000 0.000 0.313 32 F C -0.897 174.909 175.800 0.010 0.000 1.154 32 F CA -1.260 56.709 58.000 -0.051 0.000 0.923 32 F CB 0.783 39.410 39.000 -0.623 0.000 1.301 32 F HN -0.025 nan 8.300 nan 0.000 0.449 33 H N -0.255 118.913 119.070 0.162 0.000 2.946 33 H HA 0.826 5.382 4.556 -0.000 0.000 0.365 33 H C -2.022 173.461 175.328 0.259 0.000 1.197 33 H CA -1.224 54.911 56.048 0.145 0.000 1.131 33 H CB 1.636 31.455 29.762 0.094 0.000 1.849 33 H HN 0.693 nan 8.280 nan 0.000 0.555 34 V N 1.833 121.965 119.914 0.364 0.000 2.398 34 V HA 0.044 4.163 4.120 -0.000 0.000 0.286 34 V C 0.267 176.504 176.094 0.238 0.000 1.026 34 V CA -0.605 61.829 62.300 0.223 0.000 0.868 34 V CB 1.264 33.246 31.823 0.264 0.000 0.982 34 V HN 0.765 nan 8.190 nan 0.000 0.443 35 D N 5.580 126.050 120.400 0.116 0.000 2.359 35 D HA 0.112 4.752 4.640 -0.000 0.000 0.250 35 D C 1.167 177.530 176.300 0.105 0.000 1.264 35 D CA -0.282 53.806 54.000 0.148 0.000 0.911 35 D CB 1.089 41.943 40.800 0.090 0.000 1.056 35 D HN 0.382 nan 8.370 nan 0.000 0.499 36 M N 2.760 122.429 119.600 0.115 0.000 2.202 36 M HA -0.179 4.301 4.480 -0.000 0.000 0.262 36 M C 1.893 178.231 176.300 0.063 0.000 1.063 36 M CA 0.942 56.292 55.300 0.083 0.000 1.097 36 M CB -0.939 31.714 32.600 0.088 0.000 1.382 36 M HN 0.453 nan 8.290 nan 0.000 0.413 37 A N 1.059 123.919 122.820 0.066 0.000 1.832 37 A HA -0.124 4.195 4.320 -0.000 0.000 0.214 37 A C 2.132 179.740 177.584 0.040 0.000 1.204 37 A CA 1.363 53.432 52.037 0.053 0.000 0.606 37 A CB -0.481 18.552 19.000 0.056 0.000 0.849 37 A HN 0.488 nan 8.150 nan 0.000 0.445 38 K N -0.110 120.315 120.400 0.041 0.000 2.486 38 K HA 0.050 4.370 4.320 -0.000 0.000 0.194 38 K C -0.387 176.223 176.600 0.017 0.000 1.033 38 K CA 0.447 56.750 56.287 0.027 0.000 1.004 38 K CB -0.053 32.463 32.500 0.028 0.000 0.798 38 K HN 0.427 nan 8.250 nan 0.000 0.495 39 K N 1.882 122.295 120.400 0.021 0.000 3.278 39 K HA -0.223 4.097 4.320 -0.000 0.000 0.270 39 K C -0.522 176.075 176.600 -0.006 0.000 0.955 39 K CA 0.649 56.941 56.287 0.007 0.000 0.723 39 K CB -1.278 31.219 32.500 -0.006 0.000 1.382 39 K HN 0.385 nan 8.250 nan 0.000 0.461 40 E N 0.770 120.968 120.200 -0.003 0.000 2.248 40 E HA 0.206 4.556 4.350 -0.000 0.000 0.267 40 E C -0.921 175.635 176.600 -0.074 0.000 0.877 40 E CA -0.622 55.761 56.400 -0.029 0.000 0.759 40 E CB 1.479 31.168 29.700 -0.018 0.000 1.182 40 E HN 0.098 nan 8.360 nan 0.000 0.418 41 T N 2.826 117.302 114.554 -0.129 0.000 2.752 41 T HA 0.173 4.523 4.350 -0.000 0.000 0.295 41 T C -0.150 174.294 174.700 -0.427 0.000 0.923 41 T CA -0.254 61.651 62.100 -0.325 0.000 1.112 41 T CB 0.477 69.024 68.868 -0.535 0.000 0.884 41 T HN 0.195 nan 8.240 nan 0.000 0.525 42 V N 5.149 124.781 119.914 -0.471 0.000 2.294 42 V HA 0.255 4.375 4.120 -0.000 0.000 0.272 42 V C -0.295 175.638 176.094 -0.268 0.000 1.027 42 V CA -1.176 60.900 62.300 -0.373 0.000 0.823 42 V CB -0.019 31.513 31.823 -0.485 0.000 1.030 42 V HN 0.838 nan 8.190 nan 0.000 0.457 43 W N 3.790 125.111 121.300 0.035 0.000 2.190 43 W HA 0.408 5.068 4.660 -0.000 0.000 0.330 43 W C 1.517 178.084 176.519 0.080 0.000 1.299 43 W CA -0.491 56.945 57.345 0.152 0.000 1.215 43 W CB 0.357 29.897 29.460 0.133 0.000 1.147 43 W HN 0.416 nan 8.180 nan 0.000 0.563 44 R N 1.661 122.375 120.500 0.358 0.000 2.083 44 R HA 0.002 4.342 4.340 -0.000 0.000 0.237 44 R C 0.118 176.366 176.300 -0.087 0.000 1.137 44 R CA 1.510 57.699 56.100 0.148 0.000 0.951 44 R CB -0.605 29.818 30.300 0.206 0.000 0.851 44 R HN 0.531 nan 8.270 nan 0.000 0.434 45 L N 0.375 121.349 121.223 -0.416 0.000 2.305 45 L HA 0.336 4.675 4.340 -0.000 0.000 0.284 45 L C 1.580 178.196 176.870 -0.424 0.000 1.013 45 L CA -0.020 54.449 54.840 -0.617 0.000 0.819 45 L CB 1.644 43.013 42.059 -1.151 0.000 1.227 45 L HN 0.356 nan 8.230 nan 0.000 0.417 46 E N 2.883 122.959 120.200 -0.208 0.000 2.114 46 E HA -0.275 4.075 4.350 -0.000 0.000 0.199 46 E C 1.588 178.049 176.600 -0.231 0.000 1.008 46 E CA 1.987 58.310 56.400 -0.128 0.000 0.810 46 E CB -0.729 28.911 29.700 -0.099 0.000 0.739 46 E HN 0.894 nan 8.360 nan 0.000 0.456 47 E N -0.670 119.380 120.200 -0.250 0.000 2.187 47 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 47 E C 1.890 178.319 176.600 -0.285 0.000 1.004 47 E CA 1.486 57.744 56.400 -0.236 0.000 0.813 47 E CB -0.559 29.120 29.700 -0.035 0.000 0.736 47 E HN 0.510 nan 8.360 nan 0.000 0.468 48 F N 1.828 121.603 119.950 -0.292 0.000 2.161 48 F HA -0.019 4.508 4.527 -0.000 0.000 0.300 48 F C 2.659 177.829 175.800 -1.050 0.000 1.089 48 F CA 1.180 58.937 58.000 -0.406 0.000 1.282 48 F CB -1.364 37.509 39.000 -0.213 0.000 1.010 48 F HN 0.209 nan 8.300 nan 0.000 0.485 49 G N -0.424 107.728 108.800 -1.080 0.000 2.498 49 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.219 49 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.219 49 G C 1.800 176.271 174.900 -0.715 0.000 1.119 49 G CA 0.143 44.525 45.100 -1.196 0.000 0.766 49 G HN 0.287 nan 8.290 nan 0.000 0.552 50 R N -0.910 119.087 120.500 -0.839 0.000 2.276 50 R HA 0.123 4.463 4.340 -0.000 0.000 0.203 50 R C 1.094 176.902 176.300 -0.819 0.000 1.017 50 R CA 0.537 56.129 56.100 -0.847 0.000 1.010 50 R CB -0.051 29.626 30.300 -1.039 0.000 0.900 50 R HN 0.488 nan 8.270 nan 0.000 0.469 51 F N -1.136 118.659 119.950 -0.258 0.000 2.740 51 F HA 0.420 4.947 4.527 -0.000 0.000 0.304 51 F C 0.703 176.362 175.800 -0.235 0.000 1.098 51 F CA -0.653 57.218 58.000 -0.214 0.000 1.258 51 F CB 0.331 39.213 39.000 -0.197 0.000 1.061 51 F HN -0.182 nan 8.300 nan 0.000 0.598 52 A N -0.442 122.224 122.820 -0.257 0.000 2.527 52 A HA 0.841 5.161 4.320 -0.000 0.000 0.293 52 A C -0.599 176.907 177.584 -0.131 0.000 1.117 52 A CA -0.481 51.445 52.037 -0.185 0.000 0.723 52 A CB 1.188 20.099 19.000 -0.149 0.000 1.313 52 A HN -0.023 nan 8.150 nan 0.000 0.411 53 S N -0.542 115.246 115.700 0.146 0.000 2.627 53 S HA 0.857 5.327 4.470 -0.000 0.000 0.283 53 S C -1.414 173.353 174.600 0.278 0.000 1.127 53 S CA -0.390 57.977 58.200 0.279 0.000 0.863 53 S CB 1.564 64.821 63.200 0.095 0.000 1.121 53 S HN 1.104 nan 8.310 nan 0.000 0.479 54 F N 1.563 121.479 119.950 -0.056 0.000 2.596 54 F HA 0.530 5.057 4.527 -0.000 0.000 0.311 54 F C -0.901 174.792 175.800 -0.179 0.000 1.116 54 F CA -0.692 57.165 58.000 -0.239 0.000 0.957 54 F CB 1.539 40.099 39.000 -0.733 0.000 1.250 54 F HN 0.537 nan 8.300 nan 0.000 0.444 55 E N 4.570 124.179 120.200 -0.985 0.000 1.865 55 E HA 0.424 4.773 4.350 -0.000 0.000 0.269 55 E C 0.738 176.825 176.600 -0.854 0.000 1.177 55 E CA 0.527 56.506 56.400 -0.702 0.000 0.932 55 E CB 0.743 30.140 29.700 -0.505 0.000 1.066 55 E HN 0.702 nan 8.360 nan 0.000 0.405 56 A N 4.527 127.123 122.820 -0.373 0.000 1.986 56 A HA -0.310 4.010 4.320 -0.000 0.000 0.220 56 A C 1.966 179.464 177.584 -0.144 0.000 1.171 56 A CA 1.937 53.916 52.037 -0.097 0.000 0.640 56 A CB -0.556 18.431 19.000 -0.020 0.000 0.811 56 A HN 0.790 nan 8.150 nan 0.000 0.451 57 Q N -0.329 119.360 119.800 -0.184 0.000 2.152 57 Q HA -0.136 4.204 4.340 -0.000 0.000 0.206 57 Q C 1.951 177.853 176.000 -0.164 0.000 0.985 57 Q CA 2.036 57.754 55.803 -0.142 0.000 0.863 57 Q CB -0.763 27.898 28.738 -0.128 0.000 0.904 57 Q HN 0.494 nan 8.270 nan 0.000 0.422 58 G N 0.676 109.324 108.800 -0.253 0.000 2.440 58 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 58 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 58 G C 1.557 176.329 174.900 -0.212 0.000 1.154 58 G CA 1.188 46.162 45.100 -0.210 0.000 0.767 58 G HN 0.566 nan 8.290 nan 0.000 0.552 59 A N 0.682 123.294 122.820 -0.347 0.000 1.903 59 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 59 A C 2.368 179.765 177.584 -0.312 0.000 1.191 59 A CA 1.811 53.385 52.037 -0.771 0.000 0.638 59 A CB -0.563 18.017 19.000 -0.701 0.000 0.823 59 A HN 0.350 nan 8.150 nan 0.000 0.451 60 L N -0.672 120.465 121.223 -0.143 0.000 2.265 60 L HA -0.108 4.232 4.340 -0.000 0.000 0.215 60 L C 2.872 179.727 176.870 -0.025 0.000 1.117 60 L CA 1.218 56.032 54.840 -0.044 0.000 0.782 60 L CB -0.457 41.588 42.059 -0.022 0.000 0.914 60 L HN 0.417 nan 8.230 nan 0.000 0.441 61 A N -0.507 122.288 122.820 -0.042 0.000 1.930 61 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 61 A C 2.201 179.799 177.584 0.023 0.000 1.175 61 A CA 1.606 53.637 52.037 -0.011 0.000 0.627 61 A CB -0.469 18.523 19.000 -0.013 0.000 0.815 61 A HN 0.484 nan 8.150 nan 0.000 0.443 62 N N 0.020 118.751 118.700 0.051 0.000 2.135 62 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 62 N C 1.609 177.188 175.510 0.116 0.000 1.027 62 N CA 1.458 54.586 53.050 0.130 0.000 0.849 62 N CB -0.208 38.455 38.487 0.292 0.000 1.002 62 N HN 0.303 nan 8.380 nan 0.000 0.425 63 I N 1.767 122.405 120.570 0.114 0.000 2.335 63 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 63 I C 2.473 178.591 176.117 0.001 0.000 1.129 63 I CA 0.602 61.968 61.300 0.110 0.000 1.402 63 I CB -1.597 36.489 38.000 0.144 0.000 1.069 63 I HN 0.015 nan 8.210 nan 0.000 0.424 64 A N 0.656 123.468 122.820 -0.014 0.000 1.898 64 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 64 A C 2.558 180.095 177.584 -0.077 0.000 1.181 64 A CA 1.652 53.651 52.037 -0.064 0.000 0.620 64 A CB -0.904 18.077 19.000 -0.032 0.000 0.819 64 A HN 0.237 nan 8.150 nan 0.000 0.442 65 V N 0.868 120.766 119.914 -0.027 0.000 2.343 65 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 65 V C 2.074 178.151 176.094 -0.029 0.000 1.051 65 V CA 2.264 64.553 62.300 -0.017 0.000 1.036 65 V CB -0.840 30.994 31.823 0.017 0.000 0.654 65 V HN 0.515 nan 8.190 nan 0.000 0.451 66 D N -0.095 120.298 120.400 -0.012 0.000 2.144 66 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 66 D C 2.106 178.350 176.300 -0.094 0.000 0.984 66 D CA 1.242 55.246 54.000 0.008 0.000 0.834 66 D CB -0.228 40.634 40.800 0.104 0.000 0.955 66 D HN 0.432 nan 8.370 nan 0.000 0.465 67 K N 0.790 121.000 120.400 -0.317 0.000 2.057 67 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 67 K C 2.020 178.466 176.600 -0.257 0.000 1.050 67 K CA 1.175 57.088 56.287 -0.624 0.000 0.935 67 K CB -0.012 31.932 32.500 -0.927 0.000 0.715 67 K HN 0.024 nan 8.250 nan 0.000 0.439 68 A N 1.630 124.352 122.820 -0.162 0.000 1.902 68 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 68 A C 1.778 179.330 177.584 -0.053 0.000 1.181 68 A CA 1.764 53.750 52.037 -0.085 0.000 0.623 68 A CB -0.622 18.343 19.000 -0.059 0.000 0.818 68 A HN 0.390 nan 8.150 nan 0.000 0.443 69 N N -0.286 118.390 118.700 -0.041 0.000 2.188 69 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 69 N C 1.525 177.028 175.510 -0.011 0.000 1.018 69 N CA 1.243 54.282 53.050 -0.018 0.000 0.858 69 N CB -0.540 37.946 38.487 -0.002 0.000 0.989 69 N HN 0.407 nan 8.380 nan 0.000 0.426 70 L N 1.905 123.129 121.223 0.001 0.000 2.017 70 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 70 L C 1.785 178.660 176.870 0.008 0.000 1.073 70 L CA 1.719 56.581 54.840 0.036 0.000 0.745 70 L CB -0.700 41.431 42.059 0.119 0.000 0.894 70 L HN 0.150 nan 8.230 nan 0.000 0.432 71 E N -0.380 119.817 120.200 -0.004 0.000 2.085 71 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 71 E C 2.265 178.838 176.600 -0.045 0.000 0.994 71 E CA 1.816 58.211 56.400 -0.009 0.000 0.801 71 E CB -0.297 29.401 29.700 -0.003 0.000 0.743 71 E HN 0.572 nan 8.360 nan 0.000 0.453 72 I N 0.561 121.107 120.570 -0.041 0.000 2.179 72 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 72 I C 2.399 178.470 176.117 -0.078 0.000 1.088 72 I CA 0.815 62.084 61.300 -0.052 0.000 1.357 72 I CB -0.147 37.833 38.000 -0.034 0.000 1.051 72 I HN 0.167 nan 8.210 nan 0.000 0.409 73 M N -0.167 119.394 119.600 -0.065 0.000 2.229 73 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 73 M C 2.397 178.622 176.300 -0.126 0.000 1.063 73 M CA 1.705 56.961 55.300 -0.074 0.000 1.114 73 M CB -1.524 31.053 32.600 -0.039 0.000 1.387 73 M HN 0.208 nan 8.290 nan 0.000 0.420 74 T N 0.704 115.169 114.554 -0.149 0.000 2.737 74 T HA -0.119 4.231 4.350 -0.000 0.000 0.265 74 T C 1.908 176.253 174.700 -0.592 0.000 1.038 74 T CA 1.220 63.170 62.100 -0.250 0.000 1.144 74 T CB -0.050 68.731 68.868 -0.145 0.000 0.866 74 T HN 0.395 nan 8.240 nan 0.000 0.434 75 K N 0.643 120.716 120.400 -0.545 0.000 2.097 75 K HA 0.019 4.339 4.320 -0.000 0.000 0.205 75 K C 2.493 178.869 176.600 -0.373 0.000 1.050 75 K CA 0.812 56.704 56.287 -0.658 0.000 0.938 75 K CB -0.089 32.264 32.500 -0.245 0.000 0.718 75 K HN 0.124 nan 8.250 nan 0.000 0.442 76 R N 1.052 121.417 120.500 -0.225 0.000 2.193 76 R HA -0.043 4.297 4.340 -0.000 0.000 0.213 76 R C 1.861 178.094 176.300 -0.110 0.000 1.055 76 R CA 1.348 57.372 56.100 -0.126 0.000 0.995 76 R CB 0.160 30.410 30.300 -0.083 0.000 0.893 76 R HN 0.157 nan 8.270 nan 0.000 0.459 77 S N -0.447 115.167 115.700 -0.143 0.000 2.575 77 S HA 0.033 4.503 4.470 -0.000 0.000 0.215 77 S C 0.241 174.800 174.600 -0.069 0.000 0.966 77 S CA 0.155 58.302 58.200 -0.088 0.000 0.911 77 S CB -0.002 63.153 63.200 -0.075 0.000 0.780 77 S HN 0.481 nan 8.310 nan 0.000 0.514 78 N N 1.146 119.778 118.700 -0.113 0.000 2.726 78 N HA -0.245 4.495 4.740 -0.000 0.000 0.253 78 N C -0.872 174.722 175.510 0.141 0.000 1.059 78 N CA 0.680 53.749 53.050 0.032 0.000 0.701 78 N CB -2.610 35.924 38.487 0.079 0.000 0.899 78 N HN 0.541 nan 8.380 nan 0.000 0.548 79 Y N -2.810 117.490 120.300 0.001 0.000 3.305 79 Y HA -0.309 4.241 4.550 -0.000 0.000 0.214 79 Y C 0.653 176.551 175.900 -0.003 0.000 1.185 79 Y CA 1.202 59.301 58.100 0.000 0.000 1.326 79 Y CB -2.524 35.934 38.460 -0.003 0.000 1.367 79 Y HN 0.309 nan 8.280 nan 0.000 0.588 80 T N 3.204 117.791 114.554 0.054 0.000 2.738 80 T HA 0.259 4.608 4.350 -0.000 0.000 0.293 80 T C -0.970 173.747 174.700 0.028 0.000 0.913 80 T CA -0.951 61.172 62.100 0.038 0.000 1.103 80 T CB 0.866 69.743 68.868 0.015 0.000 0.880 80 T HN 0.227 nan 8.240 nan 0.000 0.526 81 P HA 0.400 nan 4.420 nan 0.000 0.289 81 P C 0.024 177.333 177.300 0.016 0.000 1.299 81 P CA -0.806 62.306 63.100 0.021 0.000 0.766 81 P CB 1.082 32.788 31.700 0.010 0.000 1.226 82 I N -0.421 120.158 120.570 0.016 0.000 2.581 82 I HA 0.093 4.263 4.170 -0.000 0.000 0.288 82 I C -0.050 176.087 176.117 0.033 0.000 1.047 82 I CA -0.024 61.293 61.300 0.027 0.000 1.374 82 I CB 0.842 38.863 38.000 0.036 0.000 1.423 82 I HN 0.249 nan 8.210 nan 0.000 0.549 83 T N 6.314 120.893 114.554 0.042 0.000 2.744 83 T HA 0.249 4.599 4.350 -0.000 0.000 0.291 83 T C -0.208 174.542 174.700 0.083 0.000 0.957 83 T CA -0.575 61.554 62.100 0.048 0.000 1.002 83 T CB 0.092 68.982 68.868 0.037 0.000 0.919 83 T HN 0.455 nan 8.240 nan 0.000 0.468 84 N N 2.618 121.382 118.700 0.107 0.000 2.468 84 N HA 0.148 4.888 4.740 -0.000 0.000 0.265 84 N C -0.572 175.036 175.510 0.164 0.000 1.199 84 N CA -0.056 53.106 53.050 0.187 0.000 0.928 84 N CB 0.721 39.335 38.487 0.212 0.000 1.059 84 N HN 0.289 nan 8.380 nan 0.000 0.467 85 V N 5.167 125.192 119.914 0.185 0.000 2.334 85 V HA 0.307 4.427 4.120 -0.000 0.000 0.281 85 V C -1.925 174.189 176.094 0.033 0.000 1.016 85 V CA -1.695 60.659 62.300 0.090 0.000 0.832 85 V CB 1.610 33.466 31.823 0.056 0.000 0.999 85 V HN 0.561 nan 8.190 nan 0.000 0.439 86 P HA 0.251 nan 4.420 nan 0.000 0.269 86 P C -2.777 174.412 177.300 -0.183 0.000 1.209 86 P CA -1.405 61.625 63.100 -0.117 0.000 0.776 86 P CB 0.311 31.989 31.700 -0.036 0.000 0.876 87 P HA 0.243 nan 4.420 nan 0.000 0.274 87 P C -0.473 176.709 177.300 -0.197 0.000 1.231 87 P CA -0.024 62.916 63.100 -0.266 0.000 0.790 87 P CB 0.538 31.928 31.700 -0.515 0.000 0.951 88 E N 0.850 120.942 120.200 -0.180 0.000 2.035 88 E HA 0.280 4.630 4.350 -0.000 0.000 0.271 88 E C -0.785 175.681 176.600 -0.223 0.000 0.953 88 E CA -0.642 55.659 56.400 -0.164 0.000 0.777 88 E CB 0.829 30.452 29.700 -0.129 0.000 1.104 88 E HN 0.154 nan 8.360 nan 0.000 0.408 89 V N 3.318 123.121 119.914 -0.186 0.000 2.439 89 V HA 0.312 4.432 4.120 -0.000 0.000 0.282 89 V C 0.208 176.250 176.094 -0.087 0.000 1.039 89 V CA -0.273 61.913 62.300 -0.190 0.000 0.913 89 V CB 1.607 33.306 31.823 -0.207 0.000 0.983 89 V HN 0.612 nan 8.190 nan 0.000 0.460 90 T N 3.983 118.518 114.554 -0.033 0.000 2.886 90 T HA 0.604 4.954 4.350 -0.000 0.000 0.292 90 T C -0.680 174.084 174.700 0.106 0.000 1.012 90 T CA -0.434 61.710 62.100 0.073 0.000 0.982 90 T CB 1.903 70.865 68.868 0.157 0.000 1.018 90 T HN 0.338 nan 8.240 nan 0.000 0.451 91 V N 4.885 124.876 119.914 0.129 0.000 2.495 91 V HA 0.714 4.834 4.120 -0.000 0.000 0.298 91 V C -0.947 175.255 176.094 0.179 0.000 1.031 91 V CA -0.825 61.570 62.300 0.158 0.000 0.871 91 V CB 1.078 33.015 31.823 0.190 0.000 0.988 91 V HN 0.696 nan 8.190 nan 0.000 0.432 92 L N 2.548 123.846 121.223 0.125 0.000 2.389 92 L HA 0.932 5.272 4.340 -0.000 0.000 0.249 92 L C 0.112 176.962 176.870 -0.033 0.000 1.083 92 L CA -0.792 54.103 54.840 0.093 0.000 0.876 92 L CB 1.359 43.489 42.059 0.120 0.000 1.489 92 L HN 0.676 nan 8.230 nan 0.000 0.412 93 T N -3.734 110.807 114.554 -0.022 0.000 2.952 93 T HA 0.382 4.732 4.350 -0.000 0.000 0.286 93 T C 0.586 175.307 174.700 0.036 0.000 1.024 93 T CA -0.176 61.895 62.100 -0.048 0.000 1.029 93 T CB 1.411 70.258 68.868 -0.034 0.000 1.094 93 T HN 0.662 nan 8.240 nan 0.000 0.515 94 N N 0.701 119.425 118.700 0.040 0.000 2.142 94 N HA -0.030 4.710 4.740 -0.000 0.000 0.186 94 N C 0.402 175.928 175.510 0.027 0.000 1.023 94 N CA 1.335 54.409 53.050 0.040 0.000 0.852 94 N CB 0.085 38.584 38.487 0.020 0.000 0.998 94 N HN 0.856 nan 8.380 nan 0.000 0.424 95 S N -1.619 114.094 115.700 0.022 0.000 2.685 95 S HA 0.538 5.008 4.470 -0.000 0.000 0.282 95 S C -2.992 171.635 174.600 0.045 0.000 1.159 95 S CA -1.495 56.720 58.200 0.024 0.000 0.833 95 S CB 1.683 64.885 63.200 0.004 0.000 1.151 95 S HN 0.002 nan 8.310 nan 0.000 0.485 96 P HA 0.160 nan 4.420 nan 0.000 0.264 96 P C 0.209 177.563 177.300 0.090 0.000 1.193 96 P CA -0.108 63.034 63.100 0.071 0.000 0.763 96 P CB 0.224 31.956 31.700 0.053 0.000 0.810 97 V N 0.963 120.968 119.914 0.151 0.000 2.614 97 V HA 0.402 4.522 4.120 -0.000 0.000 0.291 97 V C 0.015 176.286 176.094 0.294 0.000 1.049 97 V CA -0.218 62.226 62.300 0.240 0.000 1.038 97 V CB 0.155 32.261 31.823 0.471 0.000 0.980 97 V HN 0.456 nan 8.190 nan 0.000 0.481 98 E N 3.974 124.344 120.200 0.284 0.000 2.292 98 E HA 0.574 4.924 4.350 -0.000 0.000 0.272 98 E C -0.968 175.738 176.600 0.177 0.000 0.881 98 E CA -0.798 55.762 56.400 0.266 0.000 0.754 98 E CB 2.220 31.992 29.700 0.120 0.000 1.201 98 E HN 0.771 nan 8.360 nan 0.000 0.425 99 L N 2.506 123.779 121.223 0.084 0.000 2.559 99 L HA 0.086 4.426 4.340 -0.000 0.000 0.282 99 L C 1.645 178.475 176.870 -0.067 0.000 1.232 99 L CA 1.012 55.777 54.840 -0.126 0.000 0.885 99 L CB -0.296 41.638 42.059 -0.208 0.000 1.131 99 L HN 0.948 nan 8.230 nan 0.000 0.498 100 R N 1.056 121.503 120.500 -0.089 0.000 4.010 100 R HA -0.172 4.168 4.340 -0.000 0.000 0.409 100 R C 0.159 176.413 176.300 -0.077 0.000 1.120 100 R CA 1.687 57.743 56.100 -0.073 0.000 1.244 100 R CB -2.912 27.355 30.300 -0.053 0.000 1.799 100 R HN 0.714 nan 8.270 nan 0.000 0.559 101 E N 1.744 121.894 120.200 -0.084 0.000 2.133 101 E HA 0.359 4.709 4.350 -0.000 0.000 0.274 101 E C -2.555 173.945 176.600 -0.167 0.000 0.930 101 E CA -2.404 53.942 56.400 -0.091 0.000 0.770 101 E CB 1.995 31.666 29.700 -0.049 0.000 1.104 101 E HN 0.451 nan 8.360 nan 0.000 0.403 102 P HA -0.075 nan 4.420 nan 0.000 0.260 102 P C -0.240 176.900 177.300 -0.266 0.000 1.172 102 P CA 0.444 63.407 63.100 -0.227 0.000 0.760 102 P CB 0.657 32.270 31.700 -0.144 0.000 0.773 103 N N 2.000 120.437 118.700 -0.439 0.000 2.831 103 N HA 0.495 5.235 4.740 -0.000 0.000 0.276 103 N C -1.756 173.623 175.510 -0.218 0.000 1.416 103 N CA -0.760 52.070 53.050 -0.367 0.000 0.799 103 N CB 2.159 40.340 38.487 -0.510 0.000 1.554 103 N HN 0.001 nan 8.380 nan 0.000 0.541 104 V N 1.573 121.490 119.914 0.005 0.000 2.638 104 V HA 0.480 4.600 4.120 -0.000 0.000 0.306 104 V C -0.248 175.877 176.094 0.052 0.000 1.052 104 V CA -0.724 61.626 62.300 0.083 0.000 0.885 104 V CB 1.905 33.755 31.823 0.044 0.000 0.999 104 V HN 0.483 nan 8.190 nan 0.000 0.424 105 L N 5.500 126.587 121.223 -0.226 0.000 2.265 105 L HA 0.556 4.896 4.340 -0.000 0.000 0.288 105 L C -0.648 176.156 176.870 -0.110 0.000 1.058 105 L CA -0.254 54.282 54.840 -0.508 0.000 0.809 105 L CB 1.160 42.476 42.059 -1.238 0.000 1.179 105 L HN 0.524 nan 8.230 nan 0.000 0.429 106 I N 3.413 124.047 120.570 0.106 0.000 2.339 106 I HA 0.195 4.364 4.170 -0.000 0.000 0.290 106 I C -0.221 176.083 176.117 0.311 0.000 0.994 106 I CA -0.360 61.087 61.300 0.244 0.000 1.191 106 I CB 1.684 39.829 38.000 0.242 0.000 1.343 106 I HN 0.535 nan 8.210 nan 0.000 0.458 107 c N 7.839 126.631 118.600 0.320 0.000 2.239 107 c HA 0.442 5.012 4.570 -0.000 0.000 0.325 107 c C -0.290 173.829 174.090 0.048 0.000 1.231 107 c CA -0.575 55.781 56.329 0.044 0.000 1.652 107 c CB -0.487 41.751 42.510 -0.454 0.000 2.284 107 c HN 0.625 nan 8.230 nan 0.000 0.499 108 F N 8.045 127.900 119.950 -0.158 0.000 2.334 108 F HA 0.640 5.167 4.527 -0.000 0.000 0.367 108 F C -0.401 175.247 175.800 -0.253 0.000 1.115 108 F CA -1.447 56.360 58.000 -0.322 0.000 1.116 108 F CB 0.400 39.218 39.000 -0.303 0.000 1.230 108 F HN 0.476 nan 8.300 nan 0.000 0.484 109 I N 5.794 126.063 120.570 -0.502 0.000 2.301 109 I HA 0.256 4.426 4.170 -0.000 0.000 0.292 109 I C -0.302 175.499 176.117 -0.526 0.000 1.046 109 I CA 0.007 61.031 61.300 -0.461 0.000 1.282 109 I CB 0.680 38.471 38.000 -0.348 0.000 1.409 109 I HN 0.429 nan 8.210 nan 0.000 0.484 110 D N 5.209 125.250 120.400 -0.597 0.000 2.433 110 D HA 0.428 5.068 4.640 -0.000 0.000 0.236 110 D C -0.653 175.583 176.300 -0.106 0.000 1.026 110 D CA -0.714 52.980 54.000 -0.511 0.000 0.884 110 D CB 1.258 41.510 40.800 -0.914 0.000 1.384 110 D HN 0.352 nan 8.370 nan 0.000 0.477 111 K N 1.269 121.598 120.400 -0.118 0.000 3.619 111 K HA -0.186 4.134 4.320 -0.000 0.000 0.275 111 K C -0.905 175.689 176.600 -0.010 0.000 0.993 111 K CA 0.610 56.838 56.287 -0.098 0.000 0.787 111 K CB -1.822 30.629 32.500 -0.082 0.000 1.431 111 K HN 0.393 nan 8.250 nan 0.000 0.451 112 F N -1.975 117.910 119.950 -0.109 0.000 2.613 112 F HA 0.800 5.327 4.527 -0.000 0.000 0.314 112 F C -0.337 175.493 175.800 0.050 0.000 1.075 112 F CA -0.704 57.210 58.000 -0.144 0.000 0.945 112 F CB 1.945 40.687 39.000 -0.430 0.000 1.310 112 F HN -0.005 nan 8.300 nan 0.000 0.467 113 T N -0.126 114.597 114.554 0.282 0.000 2.942 113 T HA 0.525 4.875 4.350 -0.000 0.000 0.327 113 T C -3.311 171.616 174.700 0.378 0.000 1.360 113 T CA -1.509 60.758 62.100 0.278 0.000 1.055 113 T CB 2.084 71.055 68.868 0.172 0.000 1.261 113 T HN 0.606 nan 8.240 nan 0.000 0.485 114 P HA 0.301 nan 4.420 nan 0.000 0.274 114 P C -2.497 174.706 177.300 -0.161 0.000 1.256 114 P CA -1.608 61.492 63.100 -0.001 0.000 0.795 114 P CB -0.296 31.406 31.700 0.004 0.000 1.038 115 P HA 0.106 nan 4.420 nan 0.000 0.226 115 P C -0.745 175.768 177.300 -1.312 0.000 1.783 115 P CA 0.134 62.339 63.100 -1.491 0.000 0.980 115 P CB -0.306 29.736 31.700 -2.763 0.000 1.967 116 V N 1.628 121.231 119.914 -0.520 0.000 2.623 116 V HA 0.490 4.609 4.120 -0.000 0.000 0.304 116 V C -0.075 175.843 176.094 -0.293 0.000 1.054 116 V CA -0.811 61.278 62.300 -0.351 0.000 0.882 116 V CB 2.687 34.193 31.823 -0.528 0.000 1.002 116 V HN 0.075 nan 8.190 nan 0.000 0.424 117 V N 3.834 123.710 119.914 -0.063 0.000 3.178 117 V HA 0.656 4.776 4.120 -0.000 0.000 0.302 117 V C -1.569 174.419 176.094 -0.178 0.000 1.262 117 V CA -0.564 61.624 62.300 -0.188 0.000 1.030 117 V CB 3.071 34.787 31.823 -0.179 0.000 1.074 117 V HN 0.908 nan 8.190 nan 0.000 0.438 118 N N 2.616 121.165 118.700 -0.253 0.000 2.531 118 N HA 0.547 5.286 4.740 -0.000 0.000 0.268 118 N C -1.137 174.206 175.510 -0.279 0.000 1.023 118 N CA -0.134 52.790 53.050 -0.211 0.000 0.896 118 N CB 1.929 40.306 38.487 -0.183 0.000 1.233 118 N HN 0.390 nan 8.380 nan 0.000 0.512 119 V N 1.528 121.232 119.914 -0.349 0.000 2.459 119 V HA 0.605 4.725 4.120 -0.000 0.000 0.295 119 V C 0.271 176.136 176.094 -0.381 0.000 1.029 119 V CA -0.298 61.677 62.300 -0.541 0.000 0.874 119 V CB 1.881 33.020 31.823 -1.140 0.000 0.985 119 V HN 0.504 nan 8.190 nan 0.000 0.438 120 T N 3.289 117.636 114.554 -0.345 0.000 2.916 120 T HA 0.457 4.807 4.350 -0.000 0.000 0.298 120 T C -1.210 173.391 174.700 -0.166 0.000 1.031 120 T CA -0.392 61.614 62.100 -0.157 0.000 0.993 120 T CB 1.174 70.001 68.868 -0.069 0.000 1.045 120 T HN 0.578 nan 8.240 nan 0.000 0.454 121 W N 3.045 124.338 121.300 -0.012 0.000 2.417 121 W HA 0.690 5.350 4.660 -0.000 0.000 0.317 121 W C -0.563 175.982 176.519 0.044 0.000 1.121 121 W CA -0.795 56.563 57.345 0.022 0.000 1.208 121 W CB 0.819 30.309 29.460 0.049 0.000 1.253 121 W HN 0.303 nan 8.180 nan 0.000 0.533 122 L N 3.595 125.011 121.223 0.323 0.000 2.365 122 L HA 0.607 4.947 4.340 -0.000 0.000 0.273 122 L C -0.127 176.836 176.870 0.155 0.000 1.000 122 L CA -1.241 53.710 54.840 0.185 0.000 0.819 122 L CB 1.939 44.064 42.059 0.110 0.000 1.284 122 L HN 0.352 nan 8.230 nan 0.000 0.418 123 R N 3.337 123.856 120.500 0.031 0.000 2.337 123 R HA 0.321 4.661 4.340 -0.000 0.000 0.319 123 R C -0.475 175.741 176.300 -0.139 0.000 0.954 123 R CA -0.391 55.581 56.100 -0.213 0.000 0.840 123 R CB 0.583 30.743 30.300 -0.233 0.000 1.164 123 R HN 0.755 nan 8.270 nan 0.000 0.472 124 N N 3.249 121.863 118.700 -0.144 0.000 2.735 124 N HA -0.209 4.531 4.740 -0.000 0.000 0.248 124 N C 0.625 176.130 175.510 -0.008 0.000 1.083 124 N CA 1.621 54.637 53.050 -0.056 0.000 0.703 124 N CB -1.194 37.256 38.487 -0.063 0.000 1.005 124 N HN 1.089 nan 8.380 nan 0.000 0.550 125 G N -1.435 107.374 108.800 0.014 0.000 2.253 125 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.251 125 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.251 125 G C -0.056 174.861 174.900 0.028 0.000 0.998 125 G CA 0.760 45.877 45.100 0.028 0.000 0.621 125 G HN 0.530 nan 8.290 nan 0.000 0.524 126 K N 2.280 122.694 120.400 0.022 0.000 2.156 126 K HA 0.481 4.801 4.320 -0.000 0.000 0.271 126 K C -2.466 174.166 176.600 0.053 0.000 0.995 126 K CA -1.852 54.453 56.287 0.031 0.000 0.890 126 K CB 2.068 34.581 32.500 0.022 0.000 1.073 126 K HN 0.129 nan 8.250 nan 0.000 0.454 127 P HA -0.034 nan 4.420 nan 0.000 0.266 127 P C -0.514 176.848 177.300 0.104 0.000 1.195 127 P CA -0.129 63.026 63.100 0.092 0.000 0.768 127 P CB 0.646 32.389 31.700 0.071 0.000 0.838 128 V N 2.020 122.026 119.914 0.152 0.000 2.680 128 V HA 0.504 4.624 4.120 -0.000 0.000 0.309 128 V C 0.870 177.051 176.094 0.144 0.000 1.052 128 V CA -0.389 61.992 62.300 0.135 0.000 0.908 128 V CB 1.613 33.524 31.823 0.147 0.000 1.001 128 V HN 0.596 nan 8.190 nan 0.000 0.431 129 T N -0.562 114.054 114.554 0.103 0.000 3.028 129 T HA 0.045 4.395 4.350 -0.000 0.000 0.262 129 T C 0.714 175.457 174.700 0.072 0.000 0.916 129 T CA 0.486 62.648 62.100 0.102 0.000 0.873 129 T CB 0.303 69.226 68.868 0.091 0.000 1.232 129 T HN 0.847 nan 8.240 nan 0.000 0.529 130 T N 1.759 116.345 114.554 0.053 0.000 2.736 130 T HA 0.402 4.752 4.350 -0.000 0.000 0.275 130 T C 1.621 176.335 174.700 0.023 0.000 0.962 130 T CA 0.507 62.629 62.100 0.037 0.000 1.214 130 T CB -0.022 68.866 68.868 0.033 0.000 0.904 130 T HN 0.605 nan 8.240 nan 0.000 0.529 131 G N 2.122 110.937 108.800 0.026 0.000 2.184 131 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.264 131 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.264 131 G C 0.257 175.174 174.900 0.028 0.000 0.975 131 G CA -0.029 45.081 45.100 0.016 0.000 0.642 131 G HN 1.805 nan 8.290 nan 0.000 0.536 132 V N -0.397 119.548 119.914 0.053 0.000 2.843 132 V HA 0.737 4.857 4.120 -0.000 0.000 0.305 132 V C 0.467 176.649 176.094 0.147 0.000 1.065 132 V CA 0.364 62.728 62.300 0.107 0.000 1.116 132 V CB 1.344 33.282 31.823 0.193 0.000 0.968 132 V HN 1.704 nan 8.190 nan 0.000 0.487 133 S N 2.202 118.032 115.700 0.218 0.000 2.638 133 S HA 0.839 5.309 4.470 -0.000 0.000 0.274 133 S C -0.976 173.754 174.600 0.216 0.000 1.157 133 S CA -0.546 57.772 58.200 0.197 0.000 0.826 133 S CB 2.174 65.470 63.200 0.160 0.000 1.139 133 S HN 1.270 nan 8.310 nan 0.000 0.474 134 E N -0.495 119.749 120.200 0.073 0.000 2.390 134 E HA 0.624 4.974 4.350 -0.000 0.000 0.277 134 E C -0.542 176.036 176.600 -0.038 0.000 0.939 134 E CA -1.136 55.135 56.400 -0.214 0.000 0.769 134 E CB 1.393 30.670 29.700 -0.705 0.000 1.251 134 E HN 0.730 nan 8.360 nan 0.000 0.450 135 T N -1.156 113.389 114.554 -0.015 0.000 2.865 135 T HA 0.482 4.832 4.350 -0.000 0.000 0.302 135 T C 0.345 174.983 174.700 -0.104 0.000 1.078 135 T CA -0.640 61.505 62.100 0.075 0.000 0.942 135 T CB 1.077 70.090 68.868 0.241 0.000 1.387 135 T HN 0.302 nan 8.240 nan 0.000 0.557 136 V N -0.685 119.174 119.914 -0.092 0.000 3.302 136 V HA 0.487 4.607 4.120 -0.000 0.000 0.316 136 V C -0.632 175.410 176.094 -0.087 0.000 1.111 136 V CA -1.236 60.930 62.300 -0.222 0.000 1.029 136 V CB 1.204 32.836 31.823 -0.319 0.000 1.170 136 V HN 0.756 nan 8.190 nan 0.000 0.452 137 F N 3.378 123.425 119.950 0.162 0.000 2.494 137 F HA 0.312 4.839 4.527 -0.000 0.000 0.369 137 F C 0.349 176.351 175.800 0.338 0.000 1.098 137 F CA 0.260 58.408 58.000 0.247 0.000 1.154 137 F CB -0.215 38.872 39.000 0.145 0.000 1.103 137 F HN 0.092 nan 8.300 nan 0.000 0.549 138 L N 6.711 128.204 121.223 0.450 0.000 2.307 138 L HA 0.442 4.782 4.340 -0.000 0.000 0.282 138 L C -2.068 174.955 176.870 0.256 0.000 1.051 138 L CA -2.193 52.847 54.840 0.333 0.000 0.804 138 L CB 1.090 43.336 42.059 0.312 0.000 1.197 138 L HN 0.341 nan 8.230 nan 0.000 0.431 139 P HA 0.244 nan 4.420 nan 0.000 0.274 139 P C -1.016 176.202 177.300 -0.136 0.000 1.231 139 P CA -0.400 62.622 63.100 -0.131 0.000 0.790 139 P CB 1.200 32.848 31.700 -0.087 0.000 0.951 140 R N 0.752 121.094 120.500 -0.264 0.000 2.832 140 R HA 0.245 4.585 4.340 -0.000 0.000 0.271 140 R C 1.406 177.539 176.300 -0.278 0.000 0.996 140 R CA -0.681 55.292 56.100 -0.213 0.000 0.977 140 R CB 1.195 31.354 30.300 -0.236 0.000 1.168 140 R HN 0.435 nan 8.270 nan 0.000 0.482 141 E N 0.648 120.696 120.200 -0.254 0.000 2.204 141 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 141 E C 0.325 176.508 176.600 -0.695 0.000 0.989 141 E CA 1.330 57.526 56.400 -0.339 0.000 0.824 141 E CB 0.123 29.706 29.700 -0.195 0.000 0.756 141 E HN 0.522 nan 8.360 nan 0.000 0.477 142 D N -1.065 119.006 120.400 -0.547 0.000 2.328 142 D HA -0.061 4.578 4.640 -0.000 0.000 0.226 142 D C -0.429 175.530 176.300 -0.569 0.000 1.066 142 D CA 0.056 53.737 54.000 -0.532 0.000 0.861 142 D CB -0.546 40.100 40.800 -0.258 0.000 0.912 142 D HN 0.272 nan 8.370 nan 0.000 0.521 143 H N -1.835 117.101 119.070 -0.225 0.000 2.936 143 H HA -0.138 4.418 4.556 -0.000 0.000 0.276 143 H C -0.087 174.965 175.328 -0.459 0.000 1.216 143 H CA 0.421 56.278 56.048 -0.319 0.000 1.132 143 H CB -2.084 27.553 29.762 -0.207 0.000 1.303 143 H HN 0.255 nan 8.280 nan 0.000 0.370 144 L N -0.739 120.222 121.223 -0.436 0.000 2.578 144 L HA 0.640 4.980 4.340 -0.000 0.000 0.259 144 L C 0.509 176.909 176.870 -0.784 0.000 1.082 144 L CA -0.950 53.627 54.840 -0.440 0.000 0.843 144 L CB 0.524 42.431 42.059 -0.253 0.000 1.535 144 L HN -0.061 nan 8.230 nan 0.000 0.510 145 F N -1.013 118.598 119.950 -0.565 0.000 2.639 145 F HA 0.644 5.171 4.527 -0.000 0.000 0.339 145 F C 0.004 175.427 175.800 -0.627 0.000 1.071 145 F CA -0.750 56.864 58.000 -0.643 0.000 0.994 145 F CB 1.459 39.950 39.000 -0.848 0.000 1.341 145 F HN 0.128 nan 8.300 nan 0.000 0.498 146 R N 0.682 121.146 120.500 -0.060 0.000 2.808 146 R HA 0.662 5.002 4.340 -0.000 0.000 0.272 146 R C -1.523 174.930 176.300 0.255 0.000 0.995 146 R CA -1.186 54.953 56.100 0.064 0.000 0.917 146 R CB 2.925 33.348 30.300 0.205 0.000 1.217 146 R HN 0.647 nan 8.270 nan 0.000 0.471 147 K N 1.720 122.228 120.400 0.179 0.000 2.562 147 K HA 0.399 4.719 4.320 -0.000 0.000 0.267 147 K C -1.885 174.741 176.600 0.043 0.000 0.938 147 K CA -0.525 55.885 56.287 0.206 0.000 0.840 147 K CB 1.390 34.051 32.500 0.270 0.000 1.390 147 K HN 0.300 nan 8.250 nan 0.000 0.428 148 F N 1.610 121.620 119.950 0.101 0.000 2.540 148 F HA 0.420 4.947 4.527 -0.000 0.000 0.317 148 F C -0.356 175.229 175.800 -0.359 0.000 1.104 148 F CA -0.520 57.442 58.000 -0.063 0.000 0.913 148 F CB 1.826 40.739 39.000 -0.144 0.000 1.170 148 F HN 0.484 nan 8.300 nan 0.000 0.450 149 H N 1.457 120.401 119.070 -0.210 0.000 2.538 149 H HA 0.539 5.095 4.556 -0.000 0.000 0.353 149 H C -1.461 173.835 175.328 -0.053 0.000 1.109 149 H CA -0.831 55.171 56.048 -0.077 0.000 1.192 149 H CB 1.434 31.190 29.762 -0.010 0.000 1.555 149 H HN 0.425 nan 8.280 nan 0.000 0.518 150 Y N 1.998 122.569 120.300 0.453 0.000 2.446 150 Y HA 0.437 4.987 4.550 -0.000 0.000 0.345 150 Y C -0.850 175.037 175.900 -0.022 0.000 0.984 150 Y CA -1.138 57.094 58.100 0.221 0.000 1.058 150 Y CB 1.773 40.285 38.460 0.085 0.000 1.220 150 Y HN 0.405 nan 8.280 nan 0.000 0.455 151 L N 5.458 126.500 121.223 -0.302 0.000 2.485 151 L HA 0.638 4.978 4.340 -0.000 0.000 0.260 151 L C -3.121 173.542 176.870 -0.345 0.000 0.998 151 L CA -2.184 52.266 54.840 -0.650 0.000 0.883 151 L CB 1.462 42.469 42.059 -1.753 0.000 1.196 151 L HN 0.258 nan 8.230 nan 0.000 0.443 152 P HA 0.323 nan 4.420 nan 0.000 0.268 152 P C -1.347 175.976 177.300 0.039 0.000 1.204 152 P CA 0.341 63.421 63.100 -0.033 0.000 0.768 152 P CB 0.365 32.039 31.700 -0.043 0.000 0.842 153 F N 2.162 121.972 119.950 -0.234 0.000 2.711 153 F HA 0.677 5.204 4.527 -0.000 0.000 0.313 153 F C -2.333 173.404 175.800 -0.104 0.000 1.141 153 F CA -1.695 56.196 58.000 -0.181 0.000 0.941 153 F CB 0.706 39.502 39.000 -0.339 0.000 1.349 153 F HN -0.019 nan 8.300 nan 0.000 0.464 154 L N 3.623 124.748 121.223 -0.164 0.000 2.318 154 L HA 0.634 4.974 4.340 -0.000 0.000 0.277 154 L C -2.568 174.240 176.870 -0.104 0.000 1.008 154 L CA -2.659 52.041 54.840 -0.235 0.000 0.846 154 L CB 0.845 42.861 42.059 -0.072 0.000 1.220 154 L HN 0.408 nan 8.230 nan 0.000 0.423 155 P HA 0.147 nan 4.420 nan 0.000 0.261 155 P C -1.033 176.280 177.300 0.022 0.000 1.183 155 P CA 0.303 63.474 63.100 0.118 0.000 0.761 155 P CB 0.527 32.299 31.700 0.120 0.000 0.785 156 S N 0.400 116.155 115.700 0.093 0.000 2.556 156 S HA 0.396 4.866 4.470 -0.000 0.000 0.271 156 S C 0.779 175.312 174.600 -0.113 0.000 1.135 156 S CA -0.347 57.800 58.200 -0.089 0.000 0.858 156 S CB 1.025 64.236 63.200 0.017 0.000 1.114 156 S HN 0.355 nan 8.310 nan 0.000 0.468 157 T N -0.531 113.898 114.554 -0.208 0.000 3.160 157 T HA 0.133 4.483 4.350 -0.000 0.000 0.257 157 T C 0.959 175.666 174.700 0.011 0.000 1.147 157 T CA 0.704 62.752 62.100 -0.085 0.000 1.064 157 T CB -0.447 68.372 68.868 -0.081 0.000 0.949 157 T HN 0.718 nan 8.240 nan 0.000 0.526 158 E N 1.982 122.189 120.200 0.012 0.000 2.045 158 E HA 0.009 4.359 4.350 -0.000 0.000 0.190 158 E C 0.362 176.980 176.600 0.029 0.000 0.968 158 E CA 0.605 57.017 56.400 0.020 0.000 0.813 158 E CB -0.026 29.680 29.700 0.011 0.000 0.780 158 E HN 0.754 nan 8.360 nan 0.000 0.455 159 D N 2.142 122.571 120.400 0.047 0.000 2.264 159 D HA 0.229 4.868 4.640 -0.000 0.000 0.249 159 D C 0.293 176.593 176.300 0.001 0.000 1.070 159 D CA -0.275 53.701 54.000 -0.039 0.000 0.912 159 D CB 2.304 43.003 40.800 -0.168 0.000 1.193 159 D HN -0.043 nan 8.370 nan 0.000 0.427 160 V N -1.167 118.663 119.914 -0.140 0.000 2.919 160 V HA 0.691 4.811 4.120 -0.000 0.000 0.316 160 V C -1.453 174.470 176.094 -0.285 0.000 1.077 160 V CA -0.739 61.518 62.300 -0.073 0.000 0.977 160 V CB 1.268 33.140 31.823 0.081 0.000 1.039 160 V HN 0.562 nan 8.190 nan 0.000 0.441 161 Y N -0.203 120.047 120.300 -0.083 0.000 2.605 161 Y HA 0.799 5.349 4.550 -0.000 0.000 0.343 161 Y C -0.443 175.433 175.900 -0.039 0.000 1.036 161 Y CA -0.831 57.282 58.100 0.022 0.000 1.065 161 Y CB 2.302 40.819 38.460 0.096 0.000 1.288 161 Y HN 0.702 nan 8.280 nan 0.000 0.481 162 D N 0.320 120.896 120.400 0.293 0.000 2.947 162 D HA 0.206 4.846 4.640 -0.000 0.000 0.224 162 D C -1.637 174.732 176.300 0.116 0.000 1.230 162 D CA -0.300 53.813 54.000 0.189 0.000 0.871 162 D CB 2.556 43.449 40.800 0.155 0.000 1.671 162 D HN 0.565 nan 8.370 nan 0.000 0.507 163 c N 3.544 122.089 118.600 -0.092 0.000 2.239 163 c HA 0.454 5.024 4.570 -0.000 0.000 0.323 163 c C 0.315 174.209 174.090 -0.327 0.000 1.205 163 c CA -0.623 55.420 56.329 -0.477 0.000 1.584 163 c CB -0.675 41.392 42.510 -0.737 0.000 2.201 163 c HN 0.483 nan 8.230 nan 0.000 0.475 164 R N 5.070 125.391 120.500 -0.299 0.000 2.202 164 R HA 0.583 4.923 4.340 -0.000 0.000 0.334 164 R C -1.174 174.949 176.300 -0.295 0.000 1.036 164 R CA -0.186 55.782 56.100 -0.220 0.000 0.878 164 R CB 0.672 30.891 30.300 -0.136 0.000 1.067 164 R HN 0.665 nan 8.270 nan 0.000 0.457 165 V N 4.837 124.586 119.914 -0.274 0.000 2.417 165 V HA 0.282 4.402 4.120 -0.000 0.000 0.291 165 V C -0.332 175.620 176.094 -0.237 0.000 1.024 165 V CA -0.650 61.464 62.300 -0.310 0.000 0.861 165 V CB 1.657 33.272 31.823 -0.347 0.000 0.985 165 V HN 0.804 nan 8.190 nan 0.000 0.436 166 E N 4.054 124.107 120.200 -0.245 0.000 2.158 166 E HA 0.538 4.888 4.350 -0.000 0.000 0.271 166 E C -1.053 175.393 176.600 -0.256 0.000 0.911 166 E CA -0.549 55.723 56.400 -0.212 0.000 0.767 166 E CB 1.896 31.474 29.700 -0.203 0.000 1.120 166 E HN 0.697 nan 8.360 nan 0.000 0.405 167 H N 2.909 121.773 119.070 -0.343 0.000 3.038 167 H HA 0.053 4.609 4.556 -0.000 0.000 0.362 167 H C -0.287 174.904 175.328 -0.228 0.000 1.167 167 H CA -0.634 55.167 56.048 -0.412 0.000 1.197 167 H CB 0.902 30.445 29.762 -0.365 0.000 1.840 167 H HN 0.710 nan 8.280 nan 0.000 0.540 168 W N 2.625 123.687 121.300 -0.398 0.000 2.632 168 W HA -0.015 4.645 4.660 -0.000 0.000 0.248 168 W C 1.592 178.099 176.519 -0.020 0.000 1.259 168 W CA 1.134 58.364 57.345 -0.192 0.000 1.288 168 W CB -0.807 28.510 29.460 -0.237 0.000 1.136 168 W HN 0.736 nan 8.180 nan 0.000 0.640 169 G N -0.253 108.782 108.800 0.391 0.000 2.880 169 G HA2 0.199 4.159 3.960 -0.000 0.000 0.209 169 G HA3 0.199 4.159 3.960 -0.000 0.000 0.209 169 G C 0.413 175.410 174.900 0.163 0.000 1.157 169 G CA -0.152 45.135 45.100 0.312 0.000 0.779 169 G HN -0.017 nan 8.290 nan 0.000 0.539 170 L N 0.056 121.361 121.223 0.137 0.000 2.331 170 L HA 0.435 4.775 4.340 -0.000 0.000 0.275 170 L C 0.458 177.358 176.870 0.049 0.000 1.022 170 L CA -1.006 53.865 54.840 0.052 0.000 0.812 170 L CB 1.882 43.944 42.059 0.004 0.000 1.257 170 L HN -0.128 nan 8.230 nan 0.000 0.435 171 D N 0.502 120.918 120.400 0.026 0.000 2.110 171 D HA 0.002 4.642 4.640 -0.000 0.000 0.202 171 D C 0.076 176.384 176.300 0.013 0.000 0.975 171 D CA 1.322 55.336 54.000 0.024 0.000 0.839 171 D CB 0.466 41.274 40.800 0.013 0.000 0.996 171 D HN 0.511 nan 8.370 nan 0.000 0.464 172 E N 0.311 120.510 120.200 -0.002 0.000 2.238 172 E HA 0.389 4.739 4.350 -0.000 0.000 0.267 172 E C -2.494 174.088 176.600 -0.030 0.000 0.887 172 E CA -2.050 54.343 56.400 -0.012 0.000 0.769 172 E CB 2.039 31.731 29.700 -0.013 0.000 1.187 172 E HN -0.144 nan 8.360 nan 0.000 0.416 173 P HA -0.120 nan 4.420 nan 0.000 0.257 173 P C -0.783 176.473 177.300 -0.072 0.000 1.162 173 P CA -0.031 63.029 63.100 -0.068 0.000 0.762 173 P CB 0.186 31.846 31.700 -0.066 0.000 0.753 174 L N 5.370 126.535 121.223 -0.097 0.000 2.426 174 L HA 0.287 4.627 4.340 -0.000 0.000 0.271 174 L C -0.625 176.185 176.870 -0.101 0.000 1.169 174 L CA -0.061 54.721 54.840 -0.098 0.000 0.836 174 L CB 0.020 42.002 42.059 -0.127 0.000 1.112 174 L HN 0.207 nan 8.230 nan 0.000 0.465 175 L N 5.625 126.809 121.223 -0.065 0.000 2.372 175 L HA 0.497 4.837 4.340 -0.000 0.000 0.274 175 L C -0.868 175.998 176.870 -0.005 0.000 0.988 175 L CA -0.217 54.600 54.840 -0.039 0.000 0.833 175 L CB 1.082 43.139 42.059 -0.003 0.000 1.236 175 L HN 0.465 nan 8.230 nan 0.000 0.410 176 K N 3.840 124.234 120.400 -0.010 0.000 2.367 176 K HA 0.342 4.662 4.320 -0.000 0.000 0.263 176 K C -0.690 175.995 176.600 0.141 0.000 1.000 176 K CA -0.520 55.793 56.287 0.044 0.000 0.891 176 K CB 1.121 33.614 32.500 -0.010 0.000 1.117 176 K HN 0.606 nan 8.250 nan 0.000 0.443 177 H N 1.438 120.562 119.070 0.089 0.000 2.547 177 H HA 0.231 4.787 4.556 -0.000 0.000 0.362 177 H C -0.988 174.491 175.328 0.252 0.000 1.181 177 H CA 0.069 56.206 56.048 0.148 0.000 1.376 177 H CB 1.011 30.820 29.762 0.077 0.000 1.488 177 H HN 0.630 nan 8.280 nan 0.000 0.583 178 W N 3.859 124.955 121.300 -0.339 0.000 3.615 178 W HA 0.222 4.882 4.660 -0.000 0.000 0.319 178 W C -1.719 174.715 176.519 -0.142 0.000 1.172 178 W CA -0.450 56.829 57.345 -0.111 0.000 1.240 178 W CB 0.846 30.285 29.460 -0.035 0.000 1.313 178 W HN 0.670 nan 8.180 nan 0.000 0.487 179 E N 5.076 124.692 120.200 -0.973 0.000 2.383 179 E HA 0.483 4.833 4.350 -0.000 0.000 0.275 179 E C -1.152 174.770 176.600 -1.132 0.000 0.918 179 E CA -1.049 54.906 56.400 -0.742 0.000 0.764 179 E CB 2.376 31.994 29.700 -0.137 0.000 1.252 179 E HN 0.253 nan 8.360 nan 0.000 0.449 180 F N 0.000 119.499 119.950 -0.752 0.000 2.286 180 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 180 F CA 0.000 57.781 58.000 -0.365 0.000 1.383 180 F CB 0.000 39.012 39.000 0.019 0.000 1.145 180 F HN 0.000 nan 8.300 nan 0.000 0.574