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 1zru_1_C DATA FIRST_RESID 2 DATA SEQUENCE TIKNFTFFXX XXXXXXXGSN NDGKLYMMLT GMDYRTIRRK DWSSPLNTAL DATA SEQUENCE NVQYTNTSII AGGRYFELLN ETVALKGDSV NYIHANIDLT QTANPVSLSA DATA SEQUENCE ETANNSNGVD INNGSGVLKV CFDIVTTSGT GVTSTKPIVQ TSTLDSISVN DATA SEQUENCE DMTVSGSIDV PVQTLTVEAG NGLQLQLTKK NNDLVIVRFF GSVSNIQKGW DATA SEQUENCE NMSGTWVDRP FRPAAVQSLV GHFAGRDTSF HIDINPNGSI TWWGANIDKT DATA SEQUENCE PIATRGNGSY FIK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.734 174.700 0.056 0.000 1.109 2 T CA 0.000 62.128 62.100 0.047 0.000 1.349 2 T CB 0.000 68.892 68.868 0.040 0.000 0.612 3 I N 1.852 122.435 120.570 0.021 0.000 2.418 3 I HA 0.421 4.592 4.170 0.001 0.000 0.287 3 I C -0.107 175.998 176.117 -0.020 0.000 1.008 3 I CA -0.929 60.385 61.300 0.023 0.000 1.104 3 I CB 2.037 40.014 38.000 -0.038 0.000 1.264 3 I HN 0.507 nan 8.210 nan 0.000 0.438 4 K N 5.526 125.942 120.400 0.028 0.000 2.253 4 K HA 0.374 4.695 4.320 0.001 0.000 0.277 4 K C -0.843 175.660 176.600 -0.162 0.000 1.053 4 K CA -0.447 55.767 56.287 -0.120 0.000 0.892 4 K CB 0.764 33.239 32.500 -0.043 0.000 1.102 4 K HN 0.483 nan 8.250 nan 0.000 0.469 5 N N 3.087 121.608 118.700 -0.298 0.000 2.546 5 N HA 0.199 4.940 4.740 0.001 0.000 0.238 5 N C -0.334 175.206 175.510 0.049 0.000 0.984 5 N CA -0.326 52.662 53.050 -0.103 0.000 0.935 5 N CB 0.559 38.773 38.487 -0.455 0.000 1.122 5 N HN 0.405 nan 8.380 nan 0.000 0.510 6 F N 0.078 120.338 119.950 0.517 0.000 2.148 6 F HA 0.052 4.580 4.527 0.001 0.000 0.285 6 F C 1.667 177.673 175.800 0.344 0.000 1.092 6 F CA 0.294 58.538 58.000 0.406 0.000 1.218 6 F CB -0.172 39.072 39.000 0.408 0.000 1.059 6 F HN 0.197 nan 8.300 nan 0.000 0.490 7 T N 2.325 117.136 114.554 0.428 0.000 4.508 7 T HA 0.216 4.567 4.350 0.001 0.000 0.232 7 T C -0.954 173.417 174.700 -0.549 0.000 1.027 7 T CA 0.471 62.561 62.100 -0.016 0.000 0.999 7 T CB -1.662 67.183 68.868 -0.039 0.000 1.402 7 T HN -0.119 nan 8.240 nan 0.000 1.003 8 F N 0.233 120.149 119.950 -0.057 0.000 2.608 8 F HA 0.576 5.103 4.527 0.001 0.000 0.309 8 F C -0.010 175.637 175.800 -0.256 0.000 1.103 8 F CA -2.092 55.665 58.000 -0.404 0.000 0.954 8 F CB 1.209 39.838 39.000 -0.619 0.000 1.267 8 F HN 0.243 nan 8.300 nan 0.000 0.444 20 S N 0.297 115.971 115.700 -0.043 0.000 2.399 20 S HA -0.130 4.341 4.470 0.001 0.000 0.231 20 S C 2.408 176.932 174.600 -0.127 0.000 1.022 20 S CA 1.600 59.742 58.200 -0.097 0.000 0.983 20 S CB -0.184 62.930 63.200 -0.143 0.000 0.803 20 S HN 0.794 nan 8.310 nan 0.000 0.480 21 N N 2.255 120.903 118.700 -0.085 0.000 2.270 21 N HA -0.102 4.639 4.740 0.001 0.000 0.181 21 N C 0.912 176.373 175.510 -0.082 0.000 1.016 21 N CA 1.364 54.373 53.050 -0.068 0.000 0.870 21 N CB -0.918 37.553 38.487 -0.026 0.000 0.979 21 N HN 0.461 nan 8.380 nan 0.000 0.431 22 N N 0.876 119.522 118.700 -0.091 0.000 2.142 22 N HA -0.085 4.656 4.740 0.001 0.000 0.186 22 N C 0.949 176.332 175.510 -0.212 0.000 1.023 22 N CA 1.293 54.275 53.050 -0.113 0.000 0.852 22 N CB -0.070 38.365 38.487 -0.086 0.000 0.998 22 N HN 0.174 nan 8.380 nan 0.000 0.424 23 D N 0.206 120.440 120.400 -0.277 0.000 2.144 23 D HA -0.061 4.580 4.640 0.001 0.000 0.200 23 D C 2.155 178.033 176.300 -0.702 0.000 0.978 23 D CA 0.988 54.639 54.000 -0.582 0.000 0.833 23 D CB -0.738 39.776 40.800 -0.475 0.000 0.961 23 D HN 0.339 nan 8.370 nan 0.000 0.470 24 G N 1.134 109.747 108.800 -0.311 0.000 2.491 24 G HA2 -0.309 3.652 3.960 0.001 0.000 0.218 24 G HA3 -0.309 3.652 3.960 0.001 0.000 0.218 24 G C 1.638 176.462 174.900 -0.126 0.000 1.180 24 G CA 0.901 45.919 45.100 -0.137 0.000 0.774 24 G HN 0.276 nan 8.290 nan 0.000 0.562 25 K N -0.345 119.979 120.400 -0.127 0.000 2.057 25 K HA -0.006 4.314 4.320 0.001 0.000 0.207 25 K C 2.413 178.942 176.600 -0.117 0.000 1.049 25 K CA 1.068 57.300 56.287 -0.093 0.000 0.931 25 K CB -0.340 32.128 32.500 -0.054 0.000 0.714 25 K HN 0.289 nan 8.250 nan 0.000 0.440 26 L N 0.531 121.634 121.223 -0.200 0.000 2.012 26 L HA -0.229 4.112 4.340 0.001 0.000 0.210 26 L C 2.035 178.866 176.870 -0.064 0.000 1.073 26 L CA 1.840 56.571 54.840 -0.182 0.000 0.748 26 L CB -0.631 41.242 42.059 -0.309 0.000 0.891 26 L HN 0.118 nan 8.230 nan 0.000 0.431 27 Y N -0.577 119.696 120.300 -0.045 0.000 2.200 27 Y HA -0.146 4.405 4.550 0.001 0.000 0.290 27 Y C 2.578 178.443 175.900 -0.058 0.000 1.137 27 Y CA 1.371 59.443 58.100 -0.047 0.000 1.163 27 Y CB -0.988 37.448 38.460 -0.040 0.000 0.988 27 Y HN 0.213 nan 8.280 nan 0.000 0.518 28 M N -1.058 118.579 119.600 0.062 0.000 2.108 28 M HA -0.274 4.207 4.480 0.001 0.000 0.261 28 M C 2.150 178.429 176.300 -0.034 0.000 1.066 28 M CA 1.834 57.113 55.300 -0.036 0.000 1.107 28 M CB -0.461 32.049 32.600 -0.149 0.000 1.356 28 M HN 0.254 nan 8.290 nan 0.000 0.406 29 M N -0.228 119.357 119.600 -0.026 0.000 2.132 29 M HA -0.168 4.313 4.480 0.001 0.000 0.263 29 M C 2.081 178.380 176.300 -0.001 0.000 1.065 29 M CA 1.461 56.748 55.300 -0.021 0.000 1.122 29 M CB -0.422 32.163 32.600 -0.025 0.000 1.365 29 M HN 0.260 nan 8.290 nan 0.000 0.411 30 L N -1.009 120.229 121.223 0.026 0.000 2.046 30 L HA -0.194 4.147 4.340 0.001 0.000 0.208 30 L C 2.524 179.402 176.870 0.012 0.000 1.077 30 L CA 1.341 56.199 54.840 0.030 0.000 0.747 30 L CB -0.716 41.384 42.059 0.069 0.000 0.896 30 L HN 0.316 nan 8.230 nan 0.000 0.432 31 T N -1.206 113.355 114.554 0.011 0.000 3.065 31 T HA 0.150 4.501 4.350 0.001 0.000 0.252 31 T C 1.048 175.739 174.700 -0.016 0.000 1.099 31 T CA 0.667 62.763 62.100 -0.007 0.000 1.063 31 T CB -0.096 68.765 68.868 -0.011 0.000 0.948 31 T HN 0.587 nan 8.240 nan 0.000 0.506 32 G N 2.879 111.667 108.800 -0.020 0.000 2.326 32 G HA2 -0.218 3.743 3.960 0.001 0.000 0.286 32 G HA3 -0.218 3.743 3.960 0.001 0.000 0.286 32 G C -0.086 174.793 174.900 -0.036 0.000 1.096 32 G CA 0.530 45.614 45.100 -0.027 0.000 1.003 32 G HN 0.758 nan 8.290 nan 0.000 0.503 33 M N -0.778 118.790 119.600 -0.053 0.000 2.528 33 M HA 0.791 5.272 4.480 0.001 0.000 0.321 33 M C -0.105 176.121 176.300 -0.123 0.000 1.153 33 M CA -0.917 54.342 55.300 -0.068 0.000 0.951 33 M CB 1.839 34.402 32.600 -0.062 0.000 1.705 33 M HN 0.139 nan 8.290 nan 0.000 0.451 34 D N 1.272 121.608 120.400 -0.106 0.000 2.564 34 D HA 0.209 4.850 4.640 0.001 0.000 0.273 34 D C 0.055 176.248 176.300 -0.180 0.000 1.192 34 D CA -0.253 53.652 54.000 -0.158 0.000 1.080 34 D CB 0.154 40.933 40.800 -0.034 0.000 1.160 34 D HN 0.675 nan 8.370 nan 0.000 0.607 35 Y N -1.198 119.124 120.300 0.036 0.000 2.578 35 Y HA 0.185 4.736 4.550 0.001 0.000 0.297 35 Y C 1.640 177.573 175.900 0.054 0.000 1.176 35 Y CA 0.305 58.433 58.100 0.046 0.000 1.315 35 Y CB 0.046 38.532 38.460 0.043 0.000 1.031 35 Y HN 0.101 nan 8.280 nan 0.000 0.524 36 R N -1.017 119.575 120.500 0.153 0.000 2.427 36 R HA 0.172 4.513 4.340 0.001 0.000 0.262 36 R C 0.426 176.777 176.300 0.085 0.000 0.943 36 R CA 0.182 56.353 56.100 0.119 0.000 1.081 36 R CB 0.554 30.910 30.300 0.094 0.000 1.166 36 R HN 0.014 nan 8.270 nan 0.000 0.534 37 T N -0.105 114.491 114.554 0.070 0.000 2.716 37 T HA 0.578 4.929 4.350 0.001 0.000 0.286 37 T C -1.469 173.262 174.700 0.051 0.000 1.052 37 T CA -0.720 61.411 62.100 0.052 0.000 1.024 37 T CB 1.341 70.223 68.868 0.024 0.000 1.349 37 T HN 0.083 nan 8.240 nan 0.000 0.525 38 I N -0.533 120.057 120.570 0.032 0.000 3.174 38 I HA 0.743 4.914 4.170 0.001 0.000 0.313 38 I C -1.233 174.863 176.117 -0.035 0.000 1.155 38 I CA -1.261 60.041 61.300 0.002 0.000 0.977 38 I CB 1.881 39.881 38.000 -0.000 0.000 1.248 38 I HN 0.541 nan 8.210 nan 0.000 0.453 39 R N 2.602 123.058 120.500 -0.073 0.000 2.532 39 R HA 0.658 4.999 4.340 0.001 0.000 0.295 39 R C -0.579 175.620 176.300 -0.169 0.000 0.968 39 R CA -0.718 55.324 56.100 -0.096 0.000 0.916 39 R CB 1.822 32.077 30.300 -0.076 0.000 1.124 39 R HN 0.721 nan 8.270 nan 0.000 0.463 40 R N 1.997 122.391 120.500 -0.176 0.000 2.566 40 R HA 0.318 4.659 4.340 0.001 0.000 0.271 40 R C -1.657 174.479 176.300 -0.274 0.000 1.071 40 R CA -0.668 55.285 56.100 -0.245 0.000 0.915 40 R CB 1.790 31.980 30.300 -0.185 0.000 1.228 40 R HN 0.526 nan 8.270 nan 0.000 0.449 41 K N 2.396 122.562 120.400 -0.389 0.000 2.565 41 K HA 0.319 4.640 4.320 0.001 0.000 0.249 41 K C -1.660 174.554 176.600 -0.644 0.000 0.958 41 K CA -0.486 55.438 56.287 -0.606 0.000 0.806 41 K CB 1.333 33.225 32.500 -1.013 0.000 1.194 41 K HN 0.398 nan 8.250 nan 0.000 0.434 42 D N 4.569 124.722 120.400 -0.413 0.000 2.393 42 D HA 0.103 4.744 4.640 0.001 0.000 0.232 42 D C 0.254 176.406 176.300 -0.248 0.000 1.192 42 D CA -0.073 53.797 54.000 -0.217 0.000 0.882 42 D CB 0.244 41.013 40.800 -0.051 0.000 1.038 42 D HN 0.599 nan 8.370 nan 0.000 0.499 43 W N 1.813 123.127 121.300 0.023 0.000 2.436 43 W HA -0.098 4.563 4.660 0.001 0.000 0.284 43 W C 1.101 177.634 176.519 0.023 0.000 1.225 43 W CA 0.079 57.435 57.345 0.018 0.000 1.271 43 W CB 0.095 29.566 29.460 0.017 0.000 1.114 43 W HN 0.216 nan 8.180 nan 0.000 0.559 44 S N -1.319 114.514 115.700 0.222 0.000 2.599 44 S HA 0.516 4.987 4.470 0.001 0.000 0.287 44 S C -0.402 174.249 174.600 0.086 0.000 1.105 44 S CA -1.039 57.240 58.200 0.132 0.000 0.899 44 S CB 1.733 65.008 63.200 0.124 0.000 1.100 44 S HN -0.097 nan 8.310 nan 0.000 0.482 45 S N 2.044 117.776 115.700 0.053 0.000 2.537 45 S HA 0.341 4.812 4.470 0.001 0.000 0.286 45 S C -2.384 172.226 174.600 0.016 0.000 1.299 45 S CA -0.825 57.391 58.200 0.027 0.000 1.067 45 S CB -0.471 62.735 63.200 0.010 0.000 0.864 45 S HN 0.540 nan 8.310 nan 0.000 0.494 46 P HA 0.192 nan 4.420 nan 0.000 0.269 46 P C -1.065 176.171 177.300 -0.107 0.000 1.215 46 P CA -0.050 62.984 63.100 -0.110 0.000 0.780 46 P CB 0.338 31.869 31.700 -0.281 0.000 0.898 47 L N 2.996 124.148 121.223 -0.118 0.000 2.305 47 L HA 0.387 4.728 4.340 0.001 0.000 0.284 47 L C 0.156 176.966 176.870 -0.099 0.000 1.013 47 L CA -0.696 54.096 54.840 -0.079 0.000 0.819 47 L CB 1.125 43.159 42.059 -0.042 0.000 1.227 47 L HN 0.253 nan 8.230 nan 0.000 0.417 48 N N 1.988 120.639 118.700 -0.082 0.000 2.419 48 N HA 0.401 5.142 4.740 0.001 0.000 0.264 48 N C -0.747 174.734 175.510 -0.049 0.000 1.031 48 N CA -0.253 52.751 53.050 -0.075 0.000 0.951 48 N CB 1.847 40.292 38.487 -0.070 0.000 1.101 48 N HN 0.478 nan 8.380 nan 0.000 0.488 49 T N 0.939 115.468 114.554 -0.042 0.000 3.050 49 T HA 0.611 4.962 4.350 0.001 0.000 0.310 49 T C 0.428 175.115 174.700 -0.022 0.000 0.978 49 T CA -0.201 61.883 62.100 -0.027 0.000 1.013 49 T CB 1.478 70.334 68.868 -0.020 0.000 1.000 49 T HN 0.718 nan 8.240 nan 0.000 0.447 50 A N 3.191 126.000 122.820 -0.018 0.000 5.578 50 A HA -0.194 4.127 4.320 0.001 0.000 0.312 50 A C 0.398 177.971 177.584 -0.018 0.000 1.861 50 A CA 0.739 52.767 52.037 -0.015 0.000 0.719 50 A CB -1.427 17.567 19.000 -0.009 0.000 1.323 50 A HN 0.818 nan 8.150 nan 0.000 0.387 51 L N 1.666 122.881 121.223 -0.013 0.000 2.796 51 L HA 0.282 4.623 4.340 0.001 0.000 0.235 51 L C -0.033 176.831 176.870 -0.010 0.000 1.344 51 L CA -0.055 54.778 54.840 -0.012 0.000 1.245 51 L CB -1.035 41.020 42.059 -0.006 0.000 1.556 51 L HN 0.488 nan 8.230 nan 0.000 0.423 52 N N 0.063 118.752 118.700 -0.020 0.000 2.308 52 N HA 0.427 5.168 4.740 0.001 0.000 0.283 52 N C -1.244 174.234 175.510 -0.053 0.000 1.105 52 N CA -0.427 52.612 53.050 -0.019 0.000 0.840 52 N CB 3.242 41.723 38.487 -0.009 0.000 1.633 52 N HN -0.195 nan 8.380 nan 0.000 0.476 53 V N 1.347 121.218 119.914 -0.072 0.000 2.448 53 V HA 0.320 4.440 4.120 0.001 0.000 0.295 53 V C -0.042 175.932 176.094 -0.200 0.000 1.025 53 V CA -0.629 61.558 62.300 -0.187 0.000 0.859 53 V CB 1.882 33.525 31.823 -0.300 0.000 0.988 53 V HN 0.601 nan 8.190 nan 0.000 0.431 54 Q N 3.701 123.374 119.800 -0.211 0.000 2.400 54 Q HA 0.385 4.726 4.340 0.001 0.000 0.255 54 Q C -1.558 174.338 176.000 -0.175 0.000 1.008 54 Q CA -0.639 55.100 55.803 -0.105 0.000 0.841 54 Q CB 0.768 29.482 28.738 -0.039 0.000 1.220 54 Q HN 0.720 nan 8.270 nan 0.000 0.474 55 Y N 2.615 122.966 120.300 0.084 0.000 2.587 55 Y HA -0.016 4.535 4.550 0.001 0.000 0.344 55 Y C 1.748 177.698 175.900 0.083 0.000 1.061 55 Y CA 0.371 58.528 58.100 0.094 0.000 1.370 55 Y CB 0.858 39.394 38.460 0.127 0.000 1.163 55 Y HN 0.693 nan 8.280 nan 0.000 0.527 56 T N -1.472 113.184 114.554 0.170 0.000 2.852 56 T HA -0.017 4.334 4.350 0.001 0.000 0.256 56 T C 0.550 175.347 174.700 0.163 0.000 1.038 56 T CA 0.819 62.999 62.100 0.133 0.000 1.141 56 T CB 0.058 68.980 68.868 0.090 0.000 0.869 56 T HN 0.417 nan 8.240 nan 0.000 0.439 57 N N 0.859 119.677 118.700 0.197 0.000 2.793 57 N HA 0.270 5.010 4.740 0.001 0.000 0.251 57 N C -2.066 173.613 175.510 0.281 0.000 1.308 57 N CA -0.219 52.974 53.050 0.239 0.000 0.781 57 N CB 1.368 40.002 38.487 0.244 0.000 1.439 57 N HN 0.181 nan 8.380 nan 0.000 0.562 58 T N 1.187 115.863 114.554 0.204 0.000 2.841 58 T HA 0.483 4.834 4.350 0.001 0.000 0.285 58 T C -0.509 174.165 174.700 -0.043 0.000 0.991 58 T CA -0.342 61.791 62.100 0.056 0.000 0.966 58 T CB 1.128 70.014 68.868 0.030 0.000 0.962 58 T HN 0.230 nan 8.240 nan 0.000 0.438 59 S N 2.869 118.515 115.700 -0.090 0.000 2.541 59 S HA 0.690 5.160 4.470 0.001 0.000 0.283 59 S C -0.299 173.991 174.600 -0.517 0.000 1.196 59 S CA -0.656 57.394 58.200 -0.249 0.000 1.062 59 S CB 0.458 63.750 63.200 0.153 0.000 1.009 59 S HN 0.515 nan 8.310 nan 0.000 0.502 60 I N 2.638 122.667 120.570 -0.901 0.000 2.647 60 I HA 0.487 4.658 4.170 0.001 0.000 0.295 60 I C -1.060 174.538 176.117 -0.865 0.000 1.078 60 I CA -0.651 60.084 61.300 -0.942 0.000 1.048 60 I CB 1.921 39.146 38.000 -1.291 0.000 1.239 60 I HN 0.444 nan 8.210 nan 0.000 0.421 61 I N 4.666 124.993 120.570 -0.405 0.000 2.389 61 I HA 0.642 4.813 4.170 0.001 0.000 0.288 61 I C -0.265 175.827 176.117 -0.042 0.000 0.999 61 I CA -0.398 60.814 61.300 -0.146 0.000 1.129 61 I CB 1.801 39.787 38.000 -0.023 0.000 1.288 61 I HN 0.592 nan 8.210 nan 0.000 0.444 62 A N 4.150 127.044 122.820 0.123 0.000 2.359 62 A HA 0.678 4.999 4.320 0.001 0.000 0.303 62 A C 0.563 178.276 177.584 0.215 0.000 1.066 62 A CA -0.113 52.044 52.037 0.199 0.000 0.730 62 A CB 1.280 20.484 19.000 0.341 0.000 1.211 62 A HN 1.104 nan 8.150 nan 0.000 0.439 63 G N 1.205 110.110 108.800 0.174 0.000 2.283 63 G HA2 0.132 4.093 3.960 0.001 0.000 0.280 63 G HA3 0.132 4.093 3.960 0.001 0.000 0.280 63 G C 1.638 176.595 174.900 0.095 0.000 1.029 63 G CA 1.371 46.588 45.100 0.195 0.000 0.840 63 G HN 2.841 nan 8.290 nan 0.000 0.505 64 G N -1.811 107.024 108.800 0.058 0.000 2.168 64 G HA2 -0.279 3.682 3.960 0.001 0.000 0.263 64 G HA3 -0.279 3.682 3.960 0.001 0.000 0.263 64 G C 0.495 175.493 174.900 0.162 0.000 0.977 64 G CA 0.894 46.061 45.100 0.111 0.000 0.659 64 G HN 1.025 nan 8.290 nan 0.000 0.533 65 R N -0.354 120.212 120.500 0.110 0.000 2.265 65 R HA 0.482 4.822 4.340 0.001 0.000 0.319 65 R C -0.493 175.965 176.300 0.262 0.000 1.006 65 R CA -1.066 55.059 56.100 0.041 0.000 0.880 65 R CB 0.779 30.931 30.300 -0.247 0.000 1.077 65 R HN 0.327 nan 8.270 nan 0.000 0.454 66 Y N 4.669 125.068 120.300 0.165 0.000 2.313 66 Y HA 0.443 4.993 4.550 0.001 0.000 0.332 66 Y C -0.755 175.443 175.900 0.496 0.000 1.071 66 Y CA -0.651 57.546 58.100 0.161 0.000 1.169 66 Y CB 0.579 39.056 38.460 0.028 0.000 1.192 66 Y HN 0.563 nan 8.280 nan 0.000 0.487 67 F N 1.727 121.490 119.950 -0.312 0.000 2.662 67 F HA 0.693 5.221 4.527 0.001 0.000 0.312 67 F C -1.723 173.880 175.800 -0.328 0.000 1.113 67 F CA -1.310 56.645 58.000 -0.076 0.000 0.951 67 F CB 1.452 40.497 39.000 0.076 0.000 1.344 67 F HN 0.367 nan 8.300 nan 0.000 0.462 68 E N 1.974 122.264 120.200 0.151 0.000 2.222 68 E HA 0.543 4.893 4.350 0.001 0.000 0.267 68 E C -1.507 175.191 176.600 0.163 0.000 0.884 68 E CA -0.912 55.533 56.400 0.075 0.000 0.764 68 E CB 2.901 32.750 29.700 0.249 0.000 1.169 68 E HN 0.584 nan 8.360 nan 0.000 0.413 69 L N 4.139 125.422 121.223 0.099 0.000 2.255 69 L HA 0.401 4.741 4.340 0.001 0.000 0.289 69 L C -0.657 176.310 176.870 0.161 0.000 1.046 69 L CA -0.404 54.515 54.840 0.132 0.000 0.816 69 L CB 0.207 42.314 42.059 0.080 0.000 1.197 69 L HN 0.362 nan 8.230 nan 0.000 0.427 70 L N 4.451 125.763 121.223 0.149 0.000 2.318 70 L HA 0.354 4.695 4.340 0.001 0.000 0.277 70 L C -0.093 176.851 176.870 0.123 0.000 1.008 70 L CA -0.628 54.295 54.840 0.138 0.000 0.846 70 L CB 1.047 43.179 42.059 0.122 0.000 1.220 70 L HN 0.684 nan 8.230 nan 0.000 0.423 71 N N 1.779 120.557 118.700 0.131 0.000 2.688 71 N HA -0.232 4.508 4.740 0.001 0.000 0.258 71 N C -0.428 175.153 175.510 0.118 0.000 1.016 71 N CA 0.507 53.623 53.050 0.110 0.000 0.747 71 N CB -0.582 37.952 38.487 0.078 0.000 0.895 71 N HN 0.564 nan 8.380 nan 0.000 0.543 72 E N 0.635 120.938 120.200 0.172 0.000 2.129 72 E HA 0.369 4.720 4.350 0.001 0.000 0.268 72 E C -0.926 175.814 176.600 0.232 0.000 0.900 72 E CA -0.445 56.066 56.400 0.185 0.000 0.755 72 E CB 1.008 30.829 29.700 0.201 0.000 1.117 72 E HN 0.168 nan 8.360 nan 0.000 0.410 73 T N 3.403 118.050 114.554 0.155 0.000 2.829 73 T HA 0.496 4.846 4.350 0.001 0.000 0.282 73 T C -0.704 174.081 174.700 0.142 0.000 0.990 73 T CA -0.622 61.553 62.100 0.126 0.000 1.028 73 T CB 1.144 70.051 68.868 0.066 0.000 0.951 73 T HN 0.249 nan 8.240 nan 0.000 0.460 74 V N 2.507 122.510 119.914 0.148 0.000 2.448 74 V HA 0.672 4.793 4.120 0.001 0.000 0.295 74 V C 0.372 176.511 176.094 0.075 0.000 1.025 74 V CA -1.182 61.200 62.300 0.138 0.000 0.859 74 V CB 1.354 33.306 31.823 0.215 0.000 0.988 74 V HN 1.104 nan 8.190 nan 0.000 0.431 75 A N 6.215 129.070 122.820 0.058 0.000 2.388 75 A HA 0.766 5.087 4.320 0.001 0.000 0.257 75 A C -0.449 177.155 177.584 0.033 0.000 1.095 75 A CA -0.166 51.892 52.037 0.036 0.000 0.791 75 A CB 0.207 19.225 19.000 0.030 0.000 1.029 75 A HN 0.808 nan 8.150 nan 0.000 0.489 76 L N 1.419 122.653 121.223 0.019 0.000 2.330 76 L HA 0.492 4.833 4.340 0.001 0.000 0.271 76 L C 0.418 177.294 176.870 0.011 0.000 1.013 76 L CA -0.855 53.993 54.840 0.013 0.000 0.816 76 L CB 1.711 43.768 42.059 -0.004 0.000 1.287 76 L HN 0.803 nan 8.230 nan 0.000 0.435 77 K N 0.726 121.135 120.400 0.014 0.000 2.298 77 K HA 0.374 4.695 4.320 0.001 0.000 0.280 77 K C 0.130 176.733 176.600 0.004 0.000 1.032 77 K CA -0.310 55.985 56.287 0.013 0.000 0.958 77 K CB 1.145 33.658 32.500 0.023 0.000 0.978 77 K HN 0.767 nan 8.250 nan 0.000 0.472 78 G N 2.411 111.213 108.800 0.003 0.000 2.503 78 G HA2 0.075 4.036 3.960 0.001 0.000 0.257 78 G HA3 0.075 4.036 3.960 0.001 0.000 0.257 78 G C -0.567 174.333 174.900 -0.001 0.000 1.214 78 G CA -0.281 44.818 45.100 -0.001 0.000 0.839 78 G HN 0.967 nan 8.290 nan 0.000 0.559 79 D N -1.221 119.176 120.400 -0.005 0.000 2.689 79 D HA -0.156 4.484 4.640 0.001 0.000 0.237 79 D C 0.185 176.484 176.300 -0.001 0.000 1.148 79 D CA 1.764 55.762 54.000 -0.004 0.000 0.656 79 D CB -0.821 39.979 40.800 -0.000 0.000 1.050 79 D HN 0.409 nan 8.370 nan 0.000 0.426 80 S N -1.241 114.455 115.700 -0.007 0.000 2.570 80 S HA 0.503 4.974 4.470 0.001 0.000 0.270 80 S C -0.778 173.806 174.600 -0.026 0.000 1.149 80 S CA -0.666 57.535 58.200 0.000 0.000 0.837 80 S CB 2.144 65.352 63.200 0.014 0.000 1.124 80 S HN -0.046 nan 8.310 nan 0.000 0.465 81 V N 4.505 124.404 119.914 -0.025 0.000 2.368 81 V HA 0.399 4.520 4.120 0.001 0.000 0.266 81 V C -0.045 175.963 176.094 -0.143 0.000 1.045 81 V CA -0.610 61.616 62.300 -0.124 0.000 0.899 81 V CB 0.782 32.528 31.823 -0.129 0.000 1.006 81 V HN 0.719 nan 8.190 nan 0.000 0.470 82 N N 4.258 122.840 118.700 -0.196 0.000 2.422 82 N HA 0.347 5.088 4.740 0.001 0.000 0.266 82 N C -1.211 174.154 175.510 -0.241 0.000 1.007 82 N CA -0.330 52.658 53.050 -0.103 0.000 0.941 82 N CB 1.604 40.059 38.487 -0.053 0.000 1.115 82 N HN 0.549 nan 8.380 nan 0.000 0.492 83 Y N 2.414 122.721 120.300 0.011 0.000 2.454 83 Y HA 0.273 4.824 4.550 0.001 0.000 0.345 83 Y C 0.530 176.404 175.900 -0.043 0.000 0.970 83 Y CA -0.717 57.356 58.100 -0.046 0.000 1.204 83 Y CB 0.663 39.141 38.460 0.030 0.000 1.122 83 Y HN 0.277 nan 8.280 nan 0.000 0.514 84 I N 4.683 125.163 120.570 -0.150 0.000 2.352 84 I HA 0.135 4.306 4.170 0.001 0.000 0.290 84 I C -0.068 175.820 176.117 -0.381 0.000 1.036 84 I CA -0.629 60.535 61.300 -0.225 0.000 1.336 84 I CB -0.171 37.561 38.000 -0.448 0.000 1.407 84 I HN 0.579 nan 8.210 nan 0.000 0.497 85 H N 3.590 122.630 119.070 -0.050 0.000 2.529 85 H HA 0.697 5.254 4.556 0.001 0.000 0.348 85 H C 0.013 175.519 175.328 0.296 0.000 1.152 85 H CA -0.614 55.505 56.048 0.119 0.000 1.202 85 H CB 1.720 31.544 29.762 0.103 0.000 1.562 85 H HN 0.720 nan 8.280 nan 0.000 0.515 86 A N 2.851 125.993 122.820 0.537 0.000 2.290 86 A HA 0.415 4.736 4.320 0.001 0.000 0.310 86 A C -0.482 177.237 177.584 0.224 0.000 1.202 86 A CA -0.786 51.465 52.037 0.357 0.000 0.837 86 A CB 0.188 19.421 19.000 0.387 0.000 1.139 86 A HN 0.765 nan 8.150 nan 0.000 0.509 87 N N 2.132 120.889 118.700 0.095 0.000 2.354 87 N HA 0.468 5.209 4.740 0.001 0.000 0.287 87 N C -1.357 174.141 175.510 -0.019 0.000 1.016 87 N CA -0.133 52.949 53.050 0.054 0.000 0.871 87 N CB 1.858 40.366 38.487 0.035 0.000 1.299 87 N HN 0.550 nan 8.380 nan 0.000 0.482 88 I N 1.213 121.795 120.570 0.019 0.000 2.382 88 I HA 0.183 4.354 4.170 0.001 0.000 0.286 88 I C -0.596 175.547 176.117 0.044 0.000 1.002 88 I CA -0.568 60.744 61.300 0.020 0.000 1.135 88 I CB 1.611 39.682 38.000 0.118 0.000 1.288 88 I HN 0.269 nan 8.210 nan 0.000 0.448 89 D N 7.102 127.520 120.400 0.030 0.000 2.469 89 D HA 0.302 4.943 4.640 0.001 0.000 0.251 89 D C 0.537 176.901 176.300 0.106 0.000 1.173 89 D CA -0.398 53.633 54.000 0.051 0.000 0.882 89 D CB 1.522 42.337 40.800 0.024 0.000 1.129 89 D HN 0.413 nan 8.370 nan 0.000 0.549 90 L N 2.387 123.701 121.223 0.152 0.000 2.465 90 L HA -0.042 4.299 4.340 0.001 0.000 0.224 90 L C 2.306 179.361 176.870 0.309 0.000 1.145 90 L CA 1.166 56.174 54.840 0.281 0.000 0.834 90 L CB -0.371 41.825 42.059 0.228 0.000 0.944 90 L HN 0.473 nan 8.230 nan 0.000 0.451 91 T N -3.968 110.678 114.554 0.154 0.000 2.995 91 T HA -0.106 4.245 4.350 0.001 0.000 0.269 91 T C 1.249 175.977 174.700 0.048 0.000 1.091 91 T CA 0.359 62.511 62.100 0.086 0.000 1.128 91 T CB -0.071 68.824 68.868 0.045 0.000 0.891 91 T HN 0.137 nan 8.240 nan 0.000 0.492 92 Q N 2.932 122.769 119.800 0.063 0.000 3.026 92 Q HA 0.156 4.497 4.340 0.001 0.000 0.258 92 Q C 1.531 177.545 176.000 0.023 0.000 1.388 92 Q CA 0.302 56.116 55.803 0.019 0.000 1.000 92 Q CB 0.273 29.014 28.738 0.004 0.000 1.634 92 Q HN 0.802 nan 8.270 nan 0.000 0.571 93 T N -2.643 111.862 114.554 -0.082 0.000 2.759 93 T HA -0.185 4.166 4.350 0.001 0.000 0.269 93 T C 1.739 176.302 174.700 -0.229 0.000 1.042 93 T CA 1.227 63.123 62.100 -0.341 0.000 1.140 93 T CB 0.088 68.634 68.868 -0.536 0.000 0.864 93 T HN 0.384 nan 8.240 nan 0.000 0.455 94 A N 3.094 125.835 122.820 -0.131 0.000 1.968 94 A HA 0.069 4.390 4.320 0.001 0.000 0.217 94 A C 1.238 178.786 177.584 -0.060 0.000 1.169 94 A CA 0.900 52.884 52.037 -0.088 0.000 0.638 94 A CB -0.449 18.506 19.000 -0.075 0.000 0.812 94 A HN 0.885 nan 8.150 nan 0.000 0.446 95 N N -1.461 117.205 118.700 -0.056 0.000 2.751 95 N HA 0.168 4.909 4.740 0.001 0.000 0.238 95 N C -2.847 172.595 175.510 -0.114 0.000 1.351 95 N CA -1.172 51.821 53.050 -0.094 0.000 0.751 95 N CB 1.200 39.634 38.487 -0.089 0.000 1.342 95 N HN 0.008 nan 8.380 nan 0.000 0.540 96 P HA -0.008 nan 4.420 nan 0.000 0.229 96 P C 0.219 177.357 177.300 -0.270 0.000 1.160 96 P CA 0.509 63.513 63.100 -0.160 0.000 0.777 96 P CB 0.625 32.170 31.700 -0.259 0.000 0.814 97 V N 0.646 120.321 119.914 -0.398 0.000 2.555 97 V HA 0.468 4.589 4.120 0.001 0.000 0.302 97 V C 0.242 176.174 176.094 -0.271 0.000 1.038 97 V CA -0.415 61.624 62.300 -0.436 0.000 0.887 97 V CB 1.722 33.039 31.823 -0.844 0.000 0.991 97 V HN 0.181 nan 8.190 nan 0.000 0.434 98 S N 4.743 120.337 115.700 -0.176 0.000 2.588 98 S HA 0.832 5.303 4.470 0.001 0.000 0.275 98 S C -1.226 173.373 174.600 -0.002 0.000 1.130 98 S CA -0.921 57.234 58.200 -0.075 0.000 0.855 98 S CB 1.768 64.943 63.200 -0.041 0.000 1.116 98 S HN 0.455 nan 8.310 nan 0.000 0.472 99 L N 2.092 123.350 121.223 0.058 0.000 2.331 99 L HA 0.815 5.156 4.340 0.001 0.000 0.275 99 L C -0.031 176.911 176.870 0.121 0.000 1.022 99 L CA -0.644 54.281 54.840 0.141 0.000 0.812 99 L CB 2.090 44.262 42.059 0.189 0.000 1.257 99 L HN 1.020 nan 8.230 nan 0.000 0.435 100 S N 0.748 116.538 115.700 0.149 0.000 2.595 100 S HA 0.871 5.342 4.470 0.001 0.000 0.281 100 S C -0.877 173.812 174.600 0.148 0.000 1.117 100 S CA -0.829 57.437 58.200 0.111 0.000 0.873 100 S CB 2.188 65.417 63.200 0.049 0.000 1.108 100 S HN 0.723 nan 8.310 nan 0.000 0.477 101 A N 1.442 124.330 122.820 0.113 0.000 2.304 101 A HA 0.769 5.090 4.320 0.001 0.000 0.314 101 A C -0.295 177.363 177.584 0.123 0.000 1.187 101 A CA -0.637 51.474 52.037 0.124 0.000 0.810 101 A CB 0.546 19.594 19.000 0.079 0.000 1.183 101 A HN 0.834 nan 8.150 nan 0.000 0.487 102 E N 0.728 121.049 120.200 0.201 0.000 2.359 102 E HA 0.401 4.752 4.350 0.001 0.000 0.266 102 E C 0.388 177.136 176.600 0.247 0.000 0.920 102 E CA -0.283 56.211 56.400 0.157 0.000 0.788 102 E CB 1.631 31.356 29.700 0.041 0.000 1.279 102 E HN 0.642 nan 8.360 nan 0.000 0.438 103 T N -2.221 112.427 114.554 0.157 0.000 3.088 103 T HA 0.337 4.687 4.350 0.001 0.000 0.259 103 T C 0.528 175.323 174.700 0.160 0.000 1.122 103 T CA 0.262 62.469 62.100 0.179 0.000 1.095 103 T CB 0.142 69.061 68.868 0.085 0.000 0.930 103 T HN 0.432 nan 8.240 nan 0.000 0.508 104 A N 0.997 123.806 122.820 -0.019 0.000 2.569 104 A HA 0.649 4.970 4.320 0.001 0.000 0.290 104 A C -0.897 176.336 177.584 -0.585 0.000 1.136 104 A CA -0.954 50.808 52.037 -0.459 0.000 0.710 104 A CB 0.879 19.741 19.000 -0.230 0.000 1.303 104 A HN 0.120 nan 8.150 nan 0.000 0.413 105 N N 1.434 119.604 118.700 -0.883 0.000 2.406 105 N HA 0.058 4.799 4.740 0.001 0.000 0.265 105 N C -0.664 174.840 175.510 -0.010 0.000 1.203 105 N CA 0.133 52.989 53.050 -0.322 0.000 0.945 105 N CB 0.010 38.323 38.487 -0.289 0.000 1.165 105 N HN 0.485 nan 8.380 nan 0.000 0.485 106 N N 1.369 120.257 118.700 0.312 0.000 2.321 106 N HA 0.047 4.787 4.740 0.001 0.000 0.242 106 N C -0.591 175.018 175.510 0.164 0.000 1.141 106 N CA -0.119 53.004 53.050 0.121 0.000 0.864 106 N CB 0.260 38.701 38.487 -0.077 0.000 1.100 106 N HN 0.293 nan 8.380 nan 0.000 0.510 107 S N 1.826 117.654 115.700 0.214 0.000 2.552 107 S HA -0.022 4.449 4.470 0.001 0.000 0.289 107 S C 1.355 176.016 174.600 0.101 0.000 1.304 107 S CA -0.079 58.223 58.200 0.170 0.000 1.063 107 S CB 0.412 63.685 63.200 0.122 0.000 0.848 107 S HN 0.539 nan 8.310 nan 0.000 0.499 108 N N 1.049 119.804 118.700 0.092 0.000 2.171 108 N HA 0.158 4.899 4.740 0.001 0.000 0.212 108 N C 0.907 176.444 175.510 0.046 0.000 1.184 108 N CA 0.392 53.473 53.050 0.052 0.000 0.888 108 N CB -0.284 38.220 38.487 0.029 0.000 1.038 108 N HN 0.783 nan 8.380 nan 0.000 0.517 109 G N 0.341 109.189 108.800 0.080 0.000 2.233 109 G HA2 -0.277 3.684 3.960 0.001 0.000 0.270 109 G HA3 -0.277 3.684 3.960 0.001 0.000 0.270 109 G C -0.200 174.688 174.900 -0.020 0.000 1.011 109 G CA 0.550 45.711 45.100 0.102 0.000 0.762 109 G HN 0.325 nan 8.290 nan 0.000 0.511 110 V N 0.943 120.806 119.914 -0.084 0.000 2.529 110 V HA 0.168 4.289 4.120 0.001 0.000 0.292 110 V C 0.847 176.618 176.094 -0.539 0.000 1.028 110 V CA 0.098 62.277 62.300 -0.201 0.000 1.074 110 V CB 1.493 33.250 31.823 -0.111 0.000 0.958 110 V HN 0.391 nan 8.190 nan 0.000 0.481 111 D N 5.078 125.115 120.400 -0.604 0.000 2.470 111 D HA 0.093 4.734 4.640 0.001 0.000 0.226 111 D C 1.159 177.173 176.300 -0.477 0.000 1.196 111 D CA -0.269 53.162 54.000 -0.948 0.000 0.979 111 D CB 0.399 40.942 40.800 -0.428 0.000 1.059 111 D HN 0.596 nan 8.370 nan 0.000 0.515 112 I N -0.040 120.277 120.570 -0.422 0.000 3.291 112 I HA 0.010 4.181 4.170 0.001 0.000 0.279 112 I C 0.931 177.034 176.117 -0.024 0.000 1.294 112 I CA 0.168 61.397 61.300 -0.118 0.000 1.428 112 I CB -0.056 37.929 38.000 -0.025 0.000 1.070 112 I HN 0.003 nan 8.210 nan 0.000 0.478 113 N N 1.505 120.224 118.700 0.031 0.000 2.373 113 N HA 0.024 4.765 4.740 0.001 0.000 0.181 113 N C 0.707 176.239 175.510 0.036 0.000 1.082 113 N CA 0.429 53.518 53.050 0.065 0.000 0.885 113 N CB 0.020 38.589 38.487 0.136 0.000 0.977 113 N HN 0.519 nan 8.380 nan 0.000 0.462 114 N N -0.424 118.284 118.700 0.013 0.000 2.143 114 N HA 0.181 4.922 4.740 0.001 0.000 0.222 114 N C 0.434 175.939 175.510 -0.009 0.000 1.264 114 N CA 0.177 53.232 53.050 0.008 0.000 0.897 114 N CB 2.287 40.787 38.487 0.021 0.000 1.092 114 N HN 0.100 nan 8.380 nan 0.000 0.516 115 G N -0.082 108.703 108.800 -0.024 0.000 2.550 115 G HA2 0.355 4.316 3.960 0.001 0.000 0.293 115 G HA3 0.355 4.316 3.960 0.001 0.000 0.293 115 G C -1.049 173.837 174.900 -0.023 0.000 1.402 115 G CA -0.392 44.694 45.100 -0.022 0.000 0.784 115 G HN 0.036 nan 8.290 nan 0.000 0.482 116 S N -1.368 114.324 115.700 -0.013 0.000 2.669 116 S HA 0.901 5.372 4.470 0.001 0.000 0.270 116 S C 0.529 175.116 174.600 -0.020 0.000 1.225 116 S CA 0.447 58.644 58.200 -0.005 0.000 0.991 116 S CB 1.460 64.663 63.200 0.005 0.000 0.987 116 S HN 2.673 nan 8.310 nan 0.000 0.552 117 G N -0.947 107.847 108.800 -0.011 0.000 2.340 117 G HA2 0.272 4.233 3.960 0.001 0.000 0.527 117 G HA3 0.272 4.233 3.960 0.001 0.000 0.527 117 G C -1.554 173.340 174.900 -0.011 0.000 1.381 117 G CA -0.514 44.575 45.100 -0.019 0.000 1.001 117 G HN 1.257 nan 8.290 nan 0.000 0.626 118 V N 0.906 120.814 119.914 -0.009 0.000 2.398 118 V HA 0.604 4.725 4.120 0.001 0.000 0.286 118 V C 0.352 176.448 176.094 0.005 0.000 1.026 118 V CA -0.726 61.576 62.300 0.005 0.000 0.868 118 V CB 1.340 33.166 31.823 0.005 0.000 0.982 118 V HN 0.959 nan 8.190 nan 0.000 0.443 119 L N 6.586 127.823 121.223 0.023 0.000 2.290 119 L HA 0.456 4.797 4.340 0.001 0.000 0.284 119 L C -0.064 176.858 176.870 0.088 0.000 1.078 119 L CA 0.274 55.143 54.840 0.048 0.000 0.815 119 L CB 0.407 42.515 42.059 0.082 0.000 1.162 119 L HN 0.583 nan 8.230 nan 0.000 0.435 120 K N 4.736 125.200 120.400 0.106 0.000 2.323 120 K HA 0.690 5.011 4.320 0.001 0.000 0.259 120 K C -1.591 175.149 176.600 0.234 0.000 0.947 120 K CA -0.770 55.616 56.287 0.166 0.000 0.819 120 K CB 2.581 35.151 32.500 0.116 0.000 1.109 120 K HN 0.438 nan 8.250 nan 0.000 0.429 121 V N 3.392 123.479 119.914 0.289 0.000 2.668 121 V HA 0.216 4.337 4.120 0.001 0.000 0.304 121 V C -1.036 175.175 176.094 0.194 0.000 1.071 121 V CA -0.814 61.630 62.300 0.241 0.000 0.894 121 V CB 1.492 33.444 31.823 0.216 0.000 1.008 121 V HN 1.059 nan 8.190 nan 0.000 0.425 122 C N 7.093 126.379 119.300 -0.024 0.000 2.585 122 C HA 0.545 5.006 4.460 0.001 0.000 0.406 122 C C 1.103 176.091 174.990 -0.004 0.000 1.312 122 C CA 0.202 59.034 59.018 -0.310 0.000 1.924 122 C CB -0.520 26.958 27.740 -0.435 0.000 2.578 122 C HN 0.985 nan 8.230 nan 0.000 0.580 123 F N 1.692 121.591 119.950 -0.084 0.000 2.831 123 F HA 0.537 5.065 4.527 0.001 0.000 0.334 123 F C -0.070 175.716 175.800 -0.024 0.000 1.071 123 F CA -0.389 57.586 58.000 -0.043 0.000 1.172 123 F CB -0.007 38.966 39.000 -0.046 0.000 1.054 123 F HN 0.336 nan 8.300 nan 0.000 0.572 124 D N 1.030 121.121 120.400 -0.515 0.000 2.756 124 D HA 0.531 5.172 4.640 0.001 0.000 0.226 124 D C -1.136 174.999 176.300 -0.275 0.000 1.186 124 D CA -0.209 53.607 54.000 -0.307 0.000 0.845 124 D CB 3.078 43.689 40.800 -0.314 0.000 1.610 124 D HN 0.084 nan 8.370 nan 0.000 0.465 125 I N 1.704 122.150 120.570 -0.208 0.000 2.410 125 I HA 0.349 4.520 4.170 0.001 0.000 0.286 125 I C -0.657 175.319 176.117 -0.235 0.000 1.009 125 I CA -0.864 60.249 61.300 -0.312 0.000 1.111 125 I CB 1.937 39.741 38.000 -0.328 0.000 1.262 125 I HN -0.063 nan 8.210 nan 0.000 0.443 126 V N 5.027 124.799 119.914 -0.236 0.000 2.378 126 V HA 0.364 4.485 4.120 0.001 0.000 0.288 126 V C 0.113 176.118 176.094 -0.148 0.000 1.016 126 V CA -0.411 61.798 62.300 -0.152 0.000 0.840 126 V CB 1.740 33.498 31.823 -0.109 0.000 0.994 126 V HN 0.691 nan 8.190 nan 0.000 0.431 127 T N 3.856 118.338 114.554 -0.120 0.000 2.837 127 T HA 0.602 4.953 4.350 0.001 0.000 0.285 127 T C 0.238 174.899 174.700 -0.064 0.000 0.984 127 T CA -0.352 61.691 62.100 -0.095 0.000 1.049 127 T CB 1.327 70.145 68.868 -0.084 0.000 0.947 127 T HN 0.876 nan 8.240 nan 0.000 0.472 128 T N -0.487 114.037 114.554 -0.049 0.000 2.887 128 T HA 0.707 5.057 4.350 0.001 0.000 0.288 128 T C 0.490 175.175 174.700 -0.025 0.000 1.021 128 T CA -0.901 61.178 62.100 -0.035 0.000 1.000 128 T CB 1.561 70.411 68.868 -0.029 0.000 1.034 128 T HN 0.546 nan 8.240 nan 0.000 0.467 129 S N 1.367 117.055 115.700 -0.021 0.000 2.552 129 S HA 0.527 4.998 4.470 0.001 0.000 0.271 129 S C 1.811 176.404 174.600 -0.012 0.000 1.168 129 S CA -0.178 58.013 58.200 -0.015 0.000 1.026 129 S CB -0.362 62.829 63.200 -0.014 0.000 1.120 129 S HN 1.159 nan 8.310 nan 0.000 0.514 130 G N -0.286 108.509 108.800 -0.008 0.000 2.534 130 G HA2 0.050 4.011 3.960 0.001 0.000 0.217 130 G HA3 0.050 4.011 3.960 0.001 0.000 0.217 130 G C 1.192 176.088 174.900 -0.007 0.000 1.128 130 G CA 1.061 46.157 45.100 -0.006 0.000 0.784 130 G HN 0.951 nan 8.290 nan 0.000 0.542 131 T N -4.138 110.410 114.554 -0.009 0.000 2.955 131 T HA 0.532 4.883 4.350 0.001 0.000 0.251 131 T C 0.908 175.600 174.700 -0.013 0.000 1.002 131 T CA 0.911 63.005 62.100 -0.010 0.000 0.970 131 T CB 1.184 70.047 68.868 -0.009 0.000 1.091 131 T HN 0.709 nan 8.240 nan 0.000 0.495 132 G N 0.577 109.367 108.800 -0.017 0.000 2.428 132 G HA2 0.457 4.418 3.960 0.001 0.000 0.304 132 G HA3 0.457 4.418 3.960 0.001 0.000 0.304 132 G C -1.803 173.080 174.900 -0.028 0.000 1.303 132 G CA -0.432 44.655 45.100 -0.022 0.000 0.825 132 G HN 0.227 nan 8.290 nan 0.000 0.484 133 V N 1.401 121.294 119.914 -0.036 0.000 2.508 133 V HA 0.357 4.477 4.120 0.001 0.000 0.281 133 V C 1.711 177.782 176.094 -0.038 0.000 1.041 133 V CA 0.907 63.181 62.300 -0.043 0.000 1.016 133 V CB 0.793 32.583 31.823 -0.055 0.000 0.984 133 V HN 1.120 nan 8.190 nan 0.000 0.478 134 T N 0.012 114.543 114.554 -0.039 0.000 3.040 134 T HA 0.180 4.531 4.350 0.001 0.000 0.252 134 T C 0.600 175.278 174.700 -0.036 0.000 1.064 134 T CA 0.516 62.596 62.100 -0.033 0.000 1.110 134 T CB 0.246 69.097 68.868 -0.028 0.000 0.921 134 T HN 0.835 nan 8.240 nan 0.000 0.480 135 S N -0.382 115.290 115.700 -0.046 0.000 2.567 135 S HA 0.601 5.072 4.470 0.001 0.000 0.270 135 S C -1.348 173.215 174.600 -0.061 0.000 1.152 135 S CA -0.840 57.331 58.200 -0.047 0.000 0.835 135 S CB 1.834 65.008 63.200 -0.043 0.000 1.115 135 S HN 0.164 nan 8.310 nan 0.000 0.459 136 T N 1.653 116.174 114.554 -0.055 0.000 2.881 136 T HA 0.648 4.999 4.350 0.001 0.000 0.290 136 T C -1.259 173.412 174.700 -0.049 0.000 1.000 136 T CA -0.719 61.345 62.100 -0.061 0.000 0.978 136 T CB 1.635 70.472 68.868 -0.050 0.000 0.997 136 T HN 0.735 nan 8.240 nan 0.000 0.443 137 K N 3.826 124.190 120.400 -0.059 0.000 2.507 137 K HA 0.486 4.807 4.320 0.001 0.000 0.252 137 K C -2.749 173.831 176.600 -0.034 0.000 0.943 137 K CA -2.306 53.956 56.287 -0.041 0.000 0.808 137 K CB 1.766 34.238 32.500 -0.046 0.000 1.142 137 K HN 0.263 nan 8.250 nan 0.000 0.426 138 P HA 0.097 nan 4.420 nan 0.000 0.274 138 P C -0.093 177.215 177.300 0.014 0.000 1.231 138 P CA -0.465 62.646 63.100 0.019 0.000 0.790 138 P CB 0.719 32.440 31.700 0.035 0.000 0.951 139 I N 1.925 122.514 120.570 0.030 0.000 2.634 139 I HA 0.006 4.177 4.170 0.001 0.000 0.284 139 I C 1.129 177.267 176.117 0.036 0.000 1.124 139 I CA -0.275 61.047 61.300 0.036 0.000 1.417 139 I CB 0.946 38.977 38.000 0.051 0.000 1.396 139 I HN 0.192 nan 8.210 nan 0.000 0.571 140 V N 4.735 124.664 119.914 0.026 0.000 2.843 140 V HA 0.129 4.250 4.120 0.001 0.000 0.305 140 V C 0.140 176.243 176.094 0.015 0.000 1.065 140 V CA -0.667 61.642 62.300 0.015 0.000 1.116 140 V CB 0.308 32.138 31.823 0.011 0.000 0.968 140 V HN 0.762 nan 8.190 nan 0.000 0.487 141 Q N 2.587 122.387 119.800 0.001 0.000 2.360 141 Q HA 0.398 4.739 4.340 0.001 0.000 0.254 141 Q C -0.284 175.711 176.000 -0.008 0.000 0.975 141 Q CA -0.178 55.621 55.803 -0.007 0.000 0.912 141 Q CB 1.302 30.025 28.738 -0.025 0.000 1.212 141 Q HN 0.904 nan 8.270 nan 0.000 0.452 142 T N 1.841 116.393 114.554 -0.003 0.000 2.767 142 T HA 0.261 4.612 4.350 0.001 0.000 0.288 142 T C -0.062 174.631 174.700 -0.011 0.000 0.963 142 T CA -0.412 61.685 62.100 -0.004 0.000 1.019 142 T CB 0.863 69.733 68.868 0.003 0.000 0.923 142 T HN 0.320 nan 8.240 nan 0.000 0.468 143 S N 3.052 118.745 115.700 -0.012 0.000 2.420 143 S HA 0.340 4.811 4.470 0.001 0.000 0.313 143 S C 0.298 174.891 174.600 -0.012 0.000 1.079 143 S CA -0.724 57.467 58.200 -0.015 0.000 1.104 143 S CB 0.600 63.791 63.200 -0.016 0.000 0.969 143 S HN 0.649 nan 8.310 nan 0.000 0.471 144 T N 5.380 119.926 114.554 -0.014 0.000 2.762 144 T HA 0.474 4.825 4.350 0.001 0.000 0.303 144 T C -0.167 174.526 174.700 -0.012 0.000 0.977 144 T CA -0.292 61.802 62.100 -0.011 0.000 0.961 144 T CB -0.155 68.706 68.868 -0.011 0.000 0.944 144 T HN 0.365 nan 8.240 nan 0.000 0.481 145 L N 2.201 123.418 121.223 -0.010 0.000 2.323 145 L HA 0.557 4.898 4.340 0.001 0.000 0.265 145 L C 0.949 177.815 176.870 -0.008 0.000 1.012 145 L CA -0.979 53.855 54.840 -0.010 0.000 0.820 145 L CB 1.933 43.986 42.059 -0.010 0.000 1.334 145 L HN 0.402 nan 8.230 nan 0.000 0.427 146 D N -0.156 120.239 120.400 -0.008 0.000 2.648 146 D HA 0.026 4.666 4.640 0.001 0.000 0.261 146 D C 0.258 176.553 176.300 -0.007 0.000 1.261 146 D CA 0.628 54.624 54.000 -0.007 0.000 1.011 146 D CB 0.697 41.493 40.800 -0.006 0.000 1.092 146 D HN 0.318 nan 8.370 nan 0.000 0.417 147 S N -0.413 115.282 115.700 -0.008 0.000 2.482 147 S HA 0.647 5.118 4.470 0.001 0.000 0.303 147 S C -0.603 173.991 174.600 -0.010 0.000 1.091 147 S CA -0.686 57.508 58.200 -0.009 0.000 1.057 147 S CB 0.460 63.654 63.200 -0.009 0.000 1.031 147 S HN 0.171 nan 8.310 nan 0.000 0.485 148 I N 3.186 123.749 120.570 -0.011 0.000 2.433 148 I HA 0.388 4.558 4.170 0.001 0.000 0.292 148 I C -0.156 175.953 176.117 -0.013 0.000 1.001 148 I CA -0.547 60.746 61.300 -0.012 0.000 1.119 148 I CB 2.157 40.149 38.000 -0.012 0.000 1.289 148 I HN 0.566 nan 8.210 nan 0.000 0.438 149 S N 6.025 121.717 115.700 -0.012 0.000 2.456 149 S HA 0.708 5.179 4.470 0.001 0.000 0.316 149 S C -1.073 173.519 174.600 -0.013 0.000 1.089 149 S CA -0.465 57.727 58.200 -0.013 0.000 1.101 149 S CB 1.375 64.567 63.200 -0.012 0.000 0.995 149 S HN 0.442 nan 8.310 nan 0.000 0.468 150 V N 5.027 124.933 119.914 -0.014 0.000 3.007 150 V HA 0.525 4.646 4.120 0.001 0.000 0.311 150 V C -0.112 175.973 176.094 -0.014 0.000 1.120 150 V CA -0.717 61.574 62.300 -0.014 0.000 0.980 150 V CB 2.310 34.125 31.823 -0.014 0.000 1.033 150 V HN 1.001 nan 8.190 nan 0.000 0.429 151 N N 2.133 120.825 118.700 -0.013 0.000 2.182 151 N HA 0.130 4.870 4.740 0.001 0.000 0.186 151 N C -0.430 175.071 175.510 -0.014 0.000 1.036 151 N CA 1.036 54.078 53.050 -0.013 0.000 0.850 151 N CB 0.172 38.651 38.487 -0.012 0.000 1.010 151 N HN 0.790 nan 8.380 nan 0.000 0.432 152 D N -0.862 119.531 120.400 -0.013 0.000 2.645 152 D HA 0.424 5.065 4.640 0.001 0.000 0.228 152 D C -0.868 175.425 176.300 -0.012 0.000 1.148 152 D CA -0.398 53.595 54.000 -0.012 0.000 0.860 152 D CB 2.709 43.503 40.800 -0.011 0.000 1.548 152 D HN -0.101 nan 8.370 nan 0.000 0.460 153 M N 0.873 120.466 119.600 -0.012 0.000 2.446 153 M HA 0.525 5.006 4.480 0.001 0.000 0.294 153 M C -1.690 174.604 176.300 -0.010 0.000 1.158 153 M CA -0.226 55.068 55.300 -0.011 0.000 0.899 153 M CB 2.205 34.798 32.600 -0.012 0.000 1.687 153 M HN 0.332 nan 8.290 nan 0.000 0.455 154 T N 3.399 117.947 114.554 -0.009 0.000 2.824 154 T HA 0.618 4.969 4.350 0.001 0.000 0.282 154 T C -1.092 173.603 174.700 -0.009 0.000 0.993 154 T CA -0.533 61.562 62.100 -0.008 0.000 0.967 154 T CB 1.607 70.471 68.868 -0.008 0.000 0.960 154 T HN 0.461 nan 8.240 nan 0.000 0.441 155 V N 3.283 123.192 119.914 -0.008 0.000 2.409 155 V HA 0.325 4.445 4.120 0.001 0.000 0.291 155 V C 1.193 177.283 176.094 -0.007 0.000 1.020 155 V CA -0.501 61.795 62.300 -0.007 0.000 0.848 155 V CB 1.633 33.452 31.823 -0.006 0.000 0.990 155 V HN 1.091 nan 8.190 nan 0.000 0.430 156 S N 2.948 118.644 115.700 -0.007 0.000 2.458 156 S HA 0.130 4.601 4.470 0.001 0.000 0.223 156 S C 1.231 175.827 174.600 -0.006 0.000 1.019 156 S CA 0.523 58.719 58.200 -0.007 0.000 0.937 156 S CB 0.320 63.515 63.200 -0.008 0.000 0.788 156 S HN 0.827 nan 8.310 nan 0.000 0.511 157 G N 0.968 109.765 108.800 -0.005 0.000 3.226 157 G HA2 0.611 4.571 3.960 0.001 0.000 0.190 157 G HA3 0.611 4.571 3.960 0.001 0.000 0.190 157 G C -0.412 174.487 174.900 -0.003 0.000 1.988 157 G CA -0.175 44.923 45.100 -0.004 0.000 0.859 157 G HN 0.457 nan 8.290 nan 0.000 0.631 158 S N -1.064 114.635 115.700 -0.002 0.000 2.588 158 S HA 0.561 5.032 4.470 0.001 0.000 0.275 158 S C -1.028 173.571 174.600 -0.002 0.000 1.130 158 S CA -0.402 57.798 58.200 -0.001 0.000 0.855 158 S CB 1.857 65.058 63.200 0.000 0.000 1.116 158 S HN 0.373 nan 8.310 nan 0.000 0.472 159 I N 1.975 122.544 120.570 -0.002 0.000 2.336 159 I HA 0.299 4.470 4.170 0.001 0.000 0.292 159 I C -0.507 175.609 176.117 -0.001 0.000 0.991 159 I CA -0.439 60.859 61.300 -0.003 0.000 1.227 159 I CB 1.207 39.205 38.000 -0.004 0.000 1.366 159 I HN 0.571 nan 8.210 nan 0.000 0.466 160 D N 6.771 127.171 120.400 -0.001 0.000 2.317 160 D HA 0.443 5.084 4.640 0.001 0.000 0.234 160 D C -0.567 175.732 176.300 -0.002 0.000 1.112 160 D CA -0.381 53.619 54.000 0.000 0.000 0.840 160 D CB 1.178 41.980 40.800 0.002 0.000 1.078 160 D HN 0.317 nan 8.370 nan 0.000 0.486 161 V N 1.528 121.440 119.914 -0.003 0.000 3.019 161 V HA 0.781 4.902 4.120 0.001 0.000 0.317 161 V C -2.440 173.650 176.094 -0.006 0.000 1.094 161 V CA -2.156 60.140 62.300 -0.007 0.000 1.000 161 V CB 1.108 32.925 31.823 -0.010 0.000 1.060 161 V HN 0.431 nan 8.190 nan 0.000 0.443 162 P HA 0.417 nan 4.420 nan 0.000 0.269 162 P C -0.993 176.300 177.300 -0.012 0.000 1.209 162 P CA -0.011 63.084 63.100 -0.010 0.000 0.776 162 P CB 0.808 32.499 31.700 -0.016 0.000 0.876 163 V N 3.203 123.117 119.914 0.001 0.000 2.638 163 V HA 0.375 4.496 4.120 0.001 0.000 0.306 163 V C -0.210 175.905 176.094 0.035 0.000 1.052 163 V CA -0.546 61.761 62.300 0.011 0.000 0.885 163 V CB 1.797 33.633 31.823 0.023 0.000 0.999 163 V HN 0.480 nan 8.190 nan 0.000 0.424 164 Q N 1.700 121.533 119.800 0.056 0.000 2.394 164 Q HA 0.738 5.078 4.340 0.001 0.000 0.273 164 Q C -0.749 175.451 176.000 0.334 0.000 1.089 164 Q CA -0.655 55.241 55.803 0.156 0.000 0.812 164 Q CB 2.997 31.793 28.738 0.097 0.000 1.353 164 Q HN 0.952 nan 8.270 nan 0.000 0.438 165 T N -0.885 113.861 114.554 0.320 0.000 2.916 165 T HA 0.800 5.151 4.350 0.001 0.000 0.292 165 T C -1.125 173.610 174.700 0.059 0.000 1.055 165 T CA -0.830 61.404 62.100 0.223 0.000 1.009 165 T CB 1.603 70.531 68.868 0.101 0.000 1.118 165 T HN 0.391 nan 8.240 nan 0.000 0.497 166 L N 0.805 121.894 121.223 -0.224 0.000 2.526 166 L HA 0.667 5.008 4.340 0.001 0.000 0.263 166 L C -0.992 175.742 176.870 -0.227 0.000 0.943 166 L CA -0.128 54.490 54.840 -0.370 0.000 0.859 166 L CB 2.424 43.901 42.059 -0.970 0.000 1.313 166 L HN 0.936 nan 8.230 nan 0.000 0.406 167 T N 4.012 118.499 114.554 -0.112 0.000 2.771 167 T HA 0.707 5.058 4.350 0.001 0.000 0.281 167 T C -0.854 173.830 174.700 -0.025 0.000 0.982 167 T CA -0.363 61.713 62.100 -0.040 0.000 0.978 167 T CB 1.424 70.290 68.868 -0.004 0.000 0.930 167 T HN 0.377 nan 8.240 nan 0.000 0.447 168 V N 3.824 123.745 119.914 0.012 0.000 2.409 168 V HA 0.333 4.454 4.120 0.001 0.000 0.291 168 V C -0.075 176.068 176.094 0.083 0.000 1.020 168 V CA -0.923 61.403 62.300 0.044 0.000 0.848 168 V CB 1.752 33.607 31.823 0.053 0.000 0.990 168 V HN 0.760 nan 8.190 nan 0.000 0.430 169 E N 3.509 123.754 120.200 0.076 0.000 1.893 169 E HA 0.316 4.667 4.350 0.001 0.000 0.269 169 E C 0.981 177.638 176.600 0.095 0.000 1.129 169 E CA -0.082 56.367 56.400 0.080 0.000 0.904 169 E CB 1.512 31.246 29.700 0.057 0.000 1.077 169 E HN 0.778 nan 8.360 nan 0.000 0.407 170 A N 2.728 125.615 122.820 0.112 0.000 2.066 170 A HA 0.234 4.555 4.320 0.001 0.000 0.218 170 A C 1.109 178.756 177.584 0.105 0.000 1.157 170 A CA 1.010 53.123 52.037 0.126 0.000 0.670 170 A CB -0.126 18.960 19.000 0.145 0.000 0.804 170 A HN 0.695 nan 8.150 nan 0.000 0.453 171 G N -1.552 107.290 108.800 0.069 0.000 2.570 171 G HA2 0.031 3.992 3.960 0.001 0.000 0.686 171 G HA3 0.031 3.992 3.960 0.001 0.000 0.686 171 G C -0.086 174.807 174.900 -0.012 0.000 1.257 171 G CA -0.271 44.851 45.100 0.037 0.000 0.846 171 G HN 0.713 nan 8.290 nan 0.000 0.627 172 N N -0.721 117.956 118.700 -0.038 0.000 2.708 172 N HA -0.248 4.493 4.740 0.001 0.000 0.251 172 N C 1.688 177.131 175.510 -0.111 0.000 1.123 172 N CA 2.763 55.755 53.050 -0.098 0.000 0.739 172 N CB -1.003 37.376 38.487 -0.179 0.000 1.113 172 N HN 2.647 nan 8.380 nan 0.000 0.561 173 G N -0.701 108.068 108.800 -0.053 0.000 2.195 173 G HA2 -0.310 3.650 3.960 0.001 0.000 0.246 173 G HA3 -0.310 3.650 3.960 0.001 0.000 0.246 173 G C -0.057 174.842 174.900 -0.001 0.000 0.984 173 G CA 0.330 45.411 45.100 -0.032 0.000 0.633 173 G HN 0.409 nan 8.290 nan 0.000 0.525 174 L N 1.356 122.573 121.223 -0.009 0.000 2.367 174 L HA 0.703 5.044 4.340 0.001 0.000 0.275 174 L C 0.252 177.203 176.870 0.134 0.000 1.129 174 L CA -0.116 54.755 54.840 0.053 0.000 0.839 174 L CB 1.327 43.407 42.059 0.034 0.000 1.133 174 L HN 0.367 nan 8.230 nan 0.000 0.453 175 Q N 4.945 124.871 119.800 0.210 0.000 2.353 175 Q HA 0.557 4.898 4.340 0.001 0.000 0.268 175 Q C -1.899 174.290 176.000 0.315 0.000 1.045 175 Q CA -0.752 55.193 55.803 0.236 0.000 0.811 175 Q CB 1.532 30.412 28.738 0.236 0.000 1.305 175 Q HN 0.722 nan 8.270 nan 0.000 0.447 176 L N 2.855 124.222 121.223 0.240 0.000 2.322 176 L HA 0.477 4.818 4.340 0.001 0.000 0.281 176 L C -0.428 176.518 176.870 0.126 0.000 1.014 176 L CA -0.832 54.118 54.840 0.183 0.000 0.815 176 L CB 1.824 43.967 42.059 0.139 0.000 1.247 176 L HN 0.570 nan 8.230 nan 0.000 0.421 177 Q N 4.010 123.885 119.800 0.125 0.000 2.381 177 Q HA 0.458 4.799 4.340 0.001 0.000 0.263 177 Q C -1.613 174.399 176.000 0.020 0.000 1.030 177 Q CA -0.738 55.124 55.803 0.097 0.000 0.772 177 Q CB 1.683 30.555 28.738 0.223 0.000 1.232 177 Q HN 0.509 nan 8.270 nan 0.000 0.476 178 L N 2.593 123.789 121.223 -0.045 0.000 2.309 178 L HA 0.560 4.901 4.340 0.001 0.000 0.282 178 L C 0.108 177.038 176.870 0.101 0.000 1.036 178 L CA -0.186 54.648 54.840 -0.010 0.000 0.806 178 L CB 2.009 44.015 42.059 -0.088 0.000 1.220 178 L HN 0.404 nan 8.230 nan 0.000 0.429 179 T N 2.563 117.208 114.554 0.152 0.000 2.840 179 T HA 0.411 4.761 4.350 0.001 0.000 0.287 179 T C -0.647 174.138 174.700 0.141 0.000 0.991 179 T CA -0.755 61.450 62.100 0.174 0.000 0.964 179 T CB 1.349 70.262 68.868 0.075 0.000 0.954 179 T HN 0.428 nan 8.240 nan 0.000 0.438 180 K N 3.119 123.603 120.400 0.140 0.000 2.292 180 K HA 0.513 4.834 4.320 0.001 0.000 0.257 180 K C -0.899 175.658 176.600 -0.072 0.000 0.940 180 K CA -0.782 55.461 56.287 -0.073 0.000 0.811 180 K CB 0.872 33.140 32.500 -0.387 0.000 1.120 180 K HN 0.422 nan 8.250 nan 0.000 0.428 181 K N 2.704 123.063 120.400 -0.068 0.000 2.316 181 K HA 0.185 4.505 4.320 0.001 0.000 0.251 181 K C -0.299 176.275 176.600 -0.043 0.000 0.934 181 K CA -0.935 55.327 56.287 -0.042 0.000 0.802 181 K CB 1.391 33.879 32.500 -0.020 0.000 1.171 181 K HN 0.795 nan 8.250 nan 0.000 0.426 182 N N 1.909 120.587 118.700 -0.038 0.000 2.725 182 N HA -0.250 4.491 4.740 0.001 0.000 0.249 182 N C -0.431 175.049 175.510 -0.050 0.000 1.103 182 N CA 1.095 54.125 53.050 -0.035 0.000 0.707 182 N CB -1.294 37.181 38.487 -0.021 0.000 1.043 182 N HN 0.895 nan 8.380 nan 0.000 0.553 183 N N -1.193 117.459 118.700 -0.079 0.000 2.710 183 N HA -0.251 4.490 4.740 0.001 0.000 0.249 183 N C 0.035 175.495 175.510 -0.082 0.000 1.059 183 N CA 1.767 54.753 53.050 -0.107 0.000 0.720 183 N CB -0.886 37.552 38.487 -0.081 0.000 0.983 183 N HN 0.810 nan 8.380 nan 0.000 0.544 184 D N -1.975 118.387 120.400 -0.062 0.000 2.548 184 D HA 0.149 4.790 4.640 0.001 0.000 0.223 184 D C -0.575 175.757 176.300 0.054 0.000 1.346 184 D CA -0.125 53.880 54.000 0.007 0.000 1.318 184 D CB -0.254 40.556 40.800 0.016 0.000 1.669 184 D HN 0.117 nan 8.370 nan 0.000 0.416 185 L N 2.713 123.963 121.223 0.046 0.000 2.290 185 L HA 0.575 4.916 4.340 0.001 0.000 0.284 185 L C -1.123 175.638 176.870 -0.182 0.000 1.078 185 L CA -0.360 54.479 54.840 -0.002 0.000 0.815 185 L CB 1.277 43.368 42.059 0.052 0.000 1.162 185 L HN -0.059 nan 8.230 nan 0.000 0.435 186 V N 6.841 126.516 119.914 -0.400 0.000 2.495 186 V HA 0.485 4.606 4.120 0.001 0.000 0.298 186 V C 0.070 175.940 176.094 -0.375 0.000 1.031 186 V CA -0.549 61.478 62.300 -0.455 0.000 0.871 186 V CB 1.691 32.978 31.823 -0.893 0.000 0.988 186 V HN 0.606 nan 8.190 nan 0.000 0.432 187 I N 4.490 124.947 120.570 -0.189 0.000 2.378 187 I HA 0.461 4.632 4.170 0.001 0.000 0.291 187 I C -0.598 175.454 176.117 -0.108 0.000 0.992 187 I CA -0.777 60.437 61.300 -0.144 0.000 1.154 187 I CB 2.054 39.992 38.000 -0.103 0.000 1.315 187 I HN 0.277 nan 8.210 nan 0.000 0.448 188 V N 7.158 126.986 119.914 -0.145 0.000 2.427 188 V HA 0.428 4.549 4.120 0.001 0.000 0.286 188 V C 0.036 175.900 176.094 -0.383 0.000 1.034 188 V CA -0.626 61.542 62.300 -0.220 0.000 0.893 188 V CB 1.597 33.267 31.823 -0.255 0.000 0.982 188 V HN 0.662 nan 8.190 nan 0.000 0.452 189 R N 3.946 124.262 120.500 -0.306 0.000 2.343 189 R HA 0.536 4.877 4.340 0.001 0.000 0.320 189 R C -1.292 174.731 176.300 -0.462 0.000 0.956 189 R CA -0.408 55.480 56.100 -0.353 0.000 0.836 189 R CB 1.359 31.607 30.300 -0.087 0.000 1.151 189 R HN 0.486 nan 8.270 nan 0.000 0.450 190 F N 2.994 122.740 119.950 -0.340 0.000 2.384 190 F HA 0.415 4.943 4.527 0.002 0.000 0.338 190 F C 0.230 175.647 175.800 -0.639 0.000 1.103 190 F CA 0.010 57.869 58.000 -0.235 0.000 1.157 190 F CB 0.471 39.480 39.000 0.014 0.000 1.167 190 F HN 0.327 nan 8.300 nan 0.000 0.529 191 F N -0.351 119.794 119.950 0.324 0.000 2.824 191 F HA 0.754 5.282 4.527 0.002 0.000 0.330 191 F C 0.657 176.552 175.800 0.158 0.000 1.175 191 F CA -0.614 57.506 58.000 0.199 0.000 0.974 191 F CB 0.928 40.006 39.000 0.130 0.000 1.430 191 F HN 0.704 nan 8.300 nan 0.000 0.507 192 G N 0.575 109.581 108.800 0.343 0.000 2.584 192 G HA2 0.171 4.131 3.960 0.001 0.000 0.229 192 G HA3 0.171 4.131 3.960 0.001 0.000 0.229 192 G C -1.192 173.784 174.900 0.127 0.000 1.320 192 G CA -0.422 44.789 45.100 0.184 0.000 0.891 192 G HN 1.067 nan 8.290 nan 0.000 0.573 193 S N -1.528 114.205 115.700 0.056 0.000 2.562 193 S HA 0.588 5.059 4.470 0.001 0.000 0.274 193 S C -0.410 174.152 174.600 -0.064 0.000 1.160 193 S CA -0.229 57.981 58.200 0.017 0.000 0.933 193 S CB 2.084 65.294 63.200 0.018 0.000 1.100 193 S HN 1.288 nan 8.310 nan 0.000 0.468 194 V N 3.057 122.894 119.914 -0.128 0.000 2.532 194 V HA 0.892 5.012 4.120 0.001 0.000 0.295 194 V C 0.111 176.036 176.094 -0.281 0.000 1.041 194 V CA -0.326 61.803 62.300 -0.285 0.000 0.926 194 V CB 1.626 33.111 31.823 -0.562 0.000 0.992 194 V HN 1.065 nan 8.190 nan 0.000 0.457 195 S N 1.999 117.523 115.700 -0.294 0.000 2.570 195 S HA 0.532 5.002 4.470 0.001 0.000 0.270 195 S C -0.510 173.941 174.600 -0.249 0.000 1.149 195 S CA -0.774 57.276 58.200 -0.250 0.000 0.837 195 S CB 1.240 64.345 63.200 -0.158 0.000 1.124 195 S HN 0.861 nan 8.310 nan 0.000 0.465 196 N N -0.603 117.971 118.700 -0.211 0.000 2.727 196 N HA -0.178 4.563 4.740 0.001 0.000 0.251 196 N C -1.124 174.299 175.510 -0.145 0.000 1.040 196 N CA 0.878 53.845 53.050 -0.139 0.000 0.712 196 N CB -1.363 37.087 38.487 -0.061 0.000 0.912 196 N HN 0.760 nan 8.380 nan 0.000 0.545 197 I N -0.132 120.238 120.570 -0.333 0.000 2.802 197 I HA 0.316 4.487 4.170 0.001 0.000 0.298 197 I C -1.060 174.650 176.117 -0.678 0.000 1.176 197 I CA -0.375 60.661 61.300 -0.440 0.000 1.025 197 I CB 1.919 39.509 38.000 -0.684 0.000 1.243 197 I HN 0.059 nan 8.210 nan 0.000 0.424 198 Q N 4.660 123.818 119.800 -1.069 0.000 2.301 198 Q HA 0.450 4.790 4.340 0.001 0.000 0.267 198 Q C -0.982 174.715 176.000 -0.505 0.000 1.035 198 Q CA -1.176 54.035 55.803 -0.988 0.000 0.856 198 Q CB 1.951 29.673 28.738 -1.693 0.000 1.337 198 Q HN 0.540 nan 8.270 nan 0.000 0.450 199 K N -0.230 120.041 120.400 -0.214 0.000 2.511 199 K HA 0.143 4.464 4.320 0.001 0.000 0.280 199 K C 0.644 177.002 176.600 -0.403 0.000 1.008 199 K CA 0.775 56.966 56.287 -0.160 0.000 1.050 199 K CB -0.009 32.488 32.500 -0.005 0.000 0.889 199 K HN 0.839 nan 8.250 nan 0.000 0.484 200 G N 1.999 110.253 108.800 -0.909 0.000 2.241 200 G HA2 -0.226 3.735 3.960 0.001 0.000 0.244 200 G HA3 -0.226 3.735 3.960 0.001 0.000 0.244 200 G C -0.574 174.182 174.900 -0.240 0.000 0.998 200 G CA -0.079 44.480 45.100 -0.901 0.000 0.621 200 G HN 0.631 nan 8.290 nan 0.000 0.519 201 W N 1.880 122.997 121.300 -0.304 0.000 2.218 201 W HA 0.627 5.288 4.660 0.002 0.000 0.326 201 W C 0.350 176.772 176.519 -0.161 0.000 1.276 201 W CA -1.289 55.955 57.345 -0.168 0.000 1.210 201 W CB 0.102 29.494 29.460 -0.114 0.000 1.143 201 W HN 0.017 nan 8.180 nan 0.000 0.563 202 N N 2.673 121.429 118.700 0.094 0.000 2.513 202 N HA 0.140 4.881 4.740 0.001 0.000 0.268 202 N C 0.270 175.832 175.510 0.087 0.000 1.180 202 N CA -0.048 53.028 53.050 0.043 0.000 0.948 202 N CB 0.414 38.916 38.487 0.027 0.000 1.083 202 N HN 0.132 nan 8.380 nan 0.000 0.455 203 M N 0.610 120.257 119.600 0.078 0.000 2.248 203 M HA 0.010 4.490 4.480 0.001 0.000 0.337 203 M C 1.301 177.664 176.300 0.105 0.000 1.121 203 M CA 0.038 55.386 55.300 0.081 0.000 1.155 203 M CB 0.391 33.039 32.600 0.080 0.000 1.514 203 M HN 0.571 nan 8.290 nan 0.000 0.452 204 S N 0.322 116.067 115.700 0.074 0.000 2.603 204 S HA 0.162 4.633 4.470 0.001 0.000 0.220 204 S C 0.730 175.385 174.600 0.092 0.000 0.967 204 S CA 0.012 58.253 58.200 0.069 0.000 0.920 204 S CB -0.347 62.863 63.200 0.016 0.000 0.773 204 S HN 0.882 nan 8.310 nan 0.000 0.529 205 G N 0.852 109.729 108.800 0.129 0.000 3.019 205 G HA2 0.499 4.460 3.960 0.001 0.000 0.152 205 G HA3 0.499 4.460 3.960 0.001 0.000 0.152 205 G C -0.678 174.340 174.900 0.196 0.000 1.320 205 G CA -0.553 44.619 45.100 0.120 0.000 1.013 205 G HN 0.289 nan 8.290 nan 0.000 0.593 206 T N 1.085 115.743 114.554 0.172 0.000 2.884 206 T HA 0.263 4.614 4.350 0.001 0.000 0.298 206 T C -0.696 174.221 174.700 0.363 0.000 0.998 206 T CA -0.019 62.196 62.100 0.193 0.000 1.124 206 T CB 0.636 69.572 68.868 0.113 0.000 0.931 206 T HN 0.252 nan 8.240 nan 0.000 0.531 207 W N 2.057 123.378 121.300 0.035 0.000 2.215 207 W HA 0.390 5.051 4.660 0.001 0.000 0.342 207 W C -0.086 176.464 176.519 0.051 0.000 1.237 207 W CA -1.288 56.086 57.345 0.047 0.000 1.283 207 W CB -0.039 29.449 29.460 0.046 0.000 1.131 207 W HN 0.265 nan 8.180 nan 0.000 0.606 208 V N 3.699 123.764 119.914 0.252 0.000 2.585 208 V HA -0.093 4.027 4.120 0.001 0.000 0.296 208 V C 0.276 176.499 176.094 0.214 0.000 1.035 208 V CA -0.333 62.073 62.300 0.177 0.000 1.084 208 V CB -0.252 31.661 31.823 0.150 0.000 0.953 208 V HN 0.302 nan 8.190 nan 0.000 0.483 209 D N 3.310 123.819 120.400 0.181 0.000 2.449 209 D HA 0.025 4.665 4.640 0.001 0.000 0.236 209 D C 1.198 177.655 176.300 0.263 0.000 1.149 209 D CA 0.061 54.186 54.000 0.209 0.000 0.878 209 D CB 0.448 41.367 40.800 0.197 0.000 1.198 209 D HN 0.472 nan 8.370 nan 0.000 0.446 210 R N 2.214 122.839 120.500 0.209 0.000 2.113 210 R HA -0.165 4.176 4.340 0.001 0.000 0.244 210 R C -0.903 175.508 176.300 0.185 0.000 1.142 210 R CA 1.520 57.728 56.100 0.181 0.000 0.953 210 R CB -0.779 29.600 30.300 0.132 0.000 0.860 210 R HN 0.367 nan 8.270 nan 0.000 0.438 211 P HA -0.099 nan 4.420 nan 0.000 0.228 211 P C 0.183 177.468 177.300 -0.025 0.000 1.151 211 P CA 1.221 64.363 63.100 0.071 0.000 0.770 211 P CB 0.058 31.789 31.700 0.052 0.000 0.786 212 F N -1.406 118.614 119.950 0.116 0.000 2.695 212 F HA 0.192 4.720 4.527 0.001 0.000 0.303 212 F C 1.228 177.161 175.800 0.223 0.000 1.091 212 F CA -0.373 57.723 58.000 0.160 0.000 1.300 212 F CB 0.113 39.207 39.000 0.157 0.000 1.071 212 F HN -0.377 nan 8.300 nan 0.000 0.578 213 R N 2.566 123.246 120.500 0.301 0.000 2.442 213 R HA 0.161 4.502 4.340 0.001 0.000 0.291 213 R C -2.358 174.057 176.300 0.191 0.000 1.069 213 R CA -1.497 54.729 56.100 0.210 0.000 1.022 213 R CB -0.155 30.237 30.300 0.153 0.000 0.976 213 R HN -0.077 nan 8.270 nan 0.000 0.443 214 P HA 0.090 nan 4.420 nan 0.000 0.279 214 P C -0.321 177.027 177.300 0.081 0.000 1.252 214 P CA -0.244 62.936 63.100 0.134 0.000 0.811 214 P CB 1.284 32.973 31.700 -0.018 0.000 1.035 215 A N 1.546 124.420 122.820 0.090 0.000 2.015 215 A HA 0.257 4.578 4.320 0.001 0.000 0.219 215 A C 1.169 178.778 177.584 0.041 0.000 1.163 215 A CA 1.574 53.648 52.037 0.062 0.000 0.646 215 A CB -0.782 18.254 19.000 0.060 0.000 0.806 215 A HN 0.753 nan 8.150 nan 0.000 0.448 216 A N -1.424 121.417 122.820 0.035 0.000 2.454 216 A HA 0.576 4.897 4.320 0.001 0.000 0.302 216 A C -0.191 177.384 177.584 -0.015 0.000 1.079 216 A CA -0.278 51.768 52.037 0.015 0.000 0.731 216 A CB 0.833 19.847 19.000 0.024 0.000 1.299 216 A HN 0.941 nan 8.150 nan 0.000 0.413 217 V N 1.976 121.877 119.914 -0.021 0.000 2.644 217 V HA 0.160 4.281 4.120 0.001 0.000 0.305 217 V C -0.556 175.499 176.094 -0.065 0.000 1.053 217 V CA 0.699 62.976 62.300 -0.039 0.000 1.186 217 V CB 0.582 32.400 31.823 -0.009 0.000 0.895 217 V HN 0.779 nan 8.190 nan 0.000 0.490 218 Q N 4.894 124.623 119.800 -0.117 0.000 2.333 218 Q HA 0.433 4.774 4.340 0.001 0.000 0.268 218 Q C -0.634 175.328 176.000 -0.064 0.000 1.007 218 Q CA -0.251 55.469 55.803 -0.139 0.000 0.810 218 Q CB 1.932 30.464 28.738 -0.344 0.000 1.264 218 Q HN 0.787 nan 8.270 nan 0.000 0.452 219 S N 3.298 118.970 115.700 -0.046 0.000 2.430 219 S HA 0.484 4.955 4.470 0.001 0.000 0.289 219 S C 0.020 174.614 174.600 -0.011 0.000 1.143 219 S CA -0.493 57.701 58.200 -0.010 0.000 1.067 219 S CB 0.262 63.307 63.200 -0.257 0.000 0.964 219 S HN 0.346 nan 8.310 nan 0.000 0.485 220 L N 3.830 125.128 121.223 0.126 0.000 2.305 220 L HA 0.492 4.833 4.340 0.001 0.000 0.284 220 L C -0.410 176.539 176.870 0.132 0.000 1.013 220 L CA -0.949 53.982 54.840 0.152 0.000 0.819 220 L CB 1.389 43.611 42.059 0.272 0.000 1.227 220 L HN 0.292 nan 8.230 nan 0.000 0.417 221 V N 2.511 122.417 119.914 -0.014 0.000 2.530 221 V HA 0.571 4.692 4.120 0.001 0.000 0.282 221 V C 0.797 176.708 176.094 -0.305 0.000 1.048 221 V CA -0.085 62.094 62.300 -0.201 0.000 0.997 221 V CB 1.102 32.818 31.823 -0.177 0.000 0.987 221 V HN 0.913 nan 8.190 nan 0.000 0.477 222 G N 2.542 110.715 108.800 -1.044 0.000 2.714 222 G HA2 0.590 4.551 3.960 0.001 0.000 0.292 222 G HA3 0.590 4.551 3.960 0.001 0.000 0.292 222 G C -1.486 172.812 174.900 -1.005 0.000 1.308 222 G CA -0.459 43.899 45.100 -1.237 0.000 0.964 222 G HN 0.734 nan 8.290 nan 0.000 0.484 223 H N -0.479 118.282 119.070 -0.516 0.000 2.768 223 H HA 0.482 5.039 4.556 0.001 0.000 0.371 223 H C -1.285 174.002 175.328 -0.069 0.000 1.151 223 H CA -0.607 55.293 56.048 -0.246 0.000 1.165 223 H CB 1.986 31.690 29.762 -0.097 0.000 1.722 223 H HN 0.190 nan 8.280 nan 0.000 0.543 224 F N 2.208 121.863 119.950 -0.493 0.000 2.404 224 F HA 0.335 4.862 4.527 0.001 0.000 0.358 224 F C 0.946 176.547 175.800 -0.330 0.000 1.120 224 F CA -0.383 57.467 58.000 -0.251 0.000 1.144 224 F CB 0.847 39.763 39.000 -0.140 0.000 1.133 224 F HN 0.533 nan 8.300 nan 0.000 0.495 225 A N 2.780 125.684 122.820 0.140 0.000 2.546 225 A HA 0.411 4.732 4.320 0.001 0.000 0.243 225 A C 1.336 179.004 177.584 0.140 0.000 1.063 225 A CA 0.582 52.724 52.037 0.174 0.000 0.757 225 A CB -0.725 18.378 19.000 0.171 0.000 0.991 225 A HN 1.594 nan 8.150 nan 0.000 0.503 226 G N 2.174 111.079 108.800 0.174 0.000 2.162 226 G HA2 -0.233 3.728 3.960 0.001 0.000 0.260 226 G HA3 -0.233 3.728 3.960 0.001 0.000 0.260 226 G C 0.334 175.304 174.900 0.117 0.000 0.976 226 G CA 0.762 45.941 45.100 0.132 0.000 0.655 226 G HN 0.968 nan 8.290 nan 0.000 0.533 227 R N -0.537 120.039 120.500 0.128 0.000 2.939 227 R HA 0.524 4.865 4.340 0.001 0.000 0.254 227 R C 0.066 176.484 176.300 0.196 0.000 1.123 227 R CA -0.264 55.897 56.100 0.102 0.000 1.020 227 R CB 0.669 31.000 30.300 0.052 0.000 1.206 227 R HN 0.158 nan 8.270 nan 0.000 0.491 228 D N -0.900 119.601 120.400 0.169 0.000 2.358 228 D HA -0.015 4.626 4.640 0.001 0.000 0.224 228 D C 0.004 176.436 176.300 0.220 0.000 1.123 228 D CA -0.130 54.001 54.000 0.219 0.000 0.833 228 D CB 0.133 41.011 40.800 0.130 0.000 0.946 228 D HN 0.468 nan 8.370 nan 0.000 0.505 229 T N -2.230 112.444 114.554 0.199 0.000 2.940 229 T HA 0.703 5.054 4.350 0.001 0.000 0.288 229 T C 0.100 174.964 174.700 0.274 0.000 1.033 229 T CA -0.720 61.529 62.100 0.247 0.000 1.033 229 T CB 1.996 71.030 68.868 0.277 0.000 1.079 229 T HN 0.130 nan 8.240 nan 0.000 0.496 230 S N 0.566 116.412 115.700 0.244 0.000 2.697 230 S HA 0.911 5.382 4.470 0.001 0.000 0.289 230 S C -1.062 173.546 174.600 0.012 0.000 1.149 230 S CA -1.091 57.104 58.200 -0.008 0.000 0.850 230 S CB 1.353 64.541 63.200 -0.019 0.000 1.151 230 S HN 1.124 nan 8.310 nan 0.000 0.491 231 F N -1.417 118.309 119.950 -0.375 0.000 2.692 231 F HA 0.926 5.454 4.527 0.001 0.000 0.320 231 F C -0.753 174.843 175.800 -0.340 0.000 1.123 231 F CA -1.150 56.587 58.000 -0.439 0.000 0.961 231 F CB 0.775 39.321 39.000 -0.757 0.000 1.383 231 F HN 1.044 nan 8.300 nan 0.000 0.483 232 H N -0.107 118.754 119.070 -0.349 0.000 2.980 232 H HA 0.797 5.354 4.556 0.001 0.000 0.367 232 H C -1.486 173.774 175.328 -0.113 0.000 1.206 232 H CA -1.168 54.708 56.048 -0.287 0.000 1.126 232 H CB 1.979 31.631 29.762 -0.183 0.000 1.838 232 H HN 0.937 nan 8.280 nan 0.000 0.552 233 I N -0.816 119.824 120.570 0.115 0.000 2.740 233 I HA 0.558 4.728 4.170 0.001 0.000 0.303 233 I C -1.069 175.246 176.117 0.329 0.000 1.044 233 I CA -0.984 60.407 61.300 0.151 0.000 1.064 233 I CB 2.173 40.315 38.000 0.237 0.000 1.249 233 I HN 0.443 nan 8.210 nan 0.000 0.433 234 D N 4.787 125.380 120.400 0.321 0.000 2.233 234 D HA 0.500 5.140 4.640 0.001 0.000 0.240 234 D C -0.384 175.979 176.300 0.105 0.000 1.074 234 D CA 0.047 54.197 54.000 0.250 0.000 0.838 234 D CB 2.020 43.021 40.800 0.336 0.000 1.124 234 D HN 0.469 nan 8.370 nan 0.000 0.475 235 I N 3.062 123.638 120.570 0.010 0.000 2.301 235 I HA 0.114 4.285 4.170 0.001 0.000 0.292 235 I C 0.466 176.524 176.117 -0.098 0.000 1.046 235 I CA -0.580 60.676 61.300 -0.074 0.000 1.282 235 I CB 0.337 38.233 38.000 -0.173 0.000 1.409 235 I HN 0.043 nan 8.210 nan 0.000 0.484 236 N N 8.309 126.951 118.700 -0.097 0.000 2.513 236 N HA 0.201 4.942 4.740 0.001 0.000 0.274 236 N C -1.740 173.727 175.510 -0.072 0.000 1.189 236 N CA -1.514 51.486 53.050 -0.082 0.000 0.975 236 N CB 0.921 39.342 38.487 -0.112 0.000 1.157 236 N HN 0.241 nan 8.380 nan 0.000 0.465 237 P HA -0.130 nan 4.420 nan 0.000 0.218 237 P C 0.758 178.075 177.300 0.028 0.000 1.146 237 P CA 1.236 64.339 63.100 0.006 0.000 0.813 237 P CB 0.135 31.847 31.700 0.020 0.000 0.778 238 N N -1.192 117.511 118.700 0.005 0.000 2.461 238 N HA 0.021 4.762 4.740 0.001 0.000 0.188 238 N C 1.313 176.877 175.510 0.090 0.000 1.134 238 N CA 1.107 54.199 53.050 0.069 0.000 0.878 238 N CB -0.946 37.602 38.487 0.101 0.000 0.972 238 N HN 0.208 nan 8.380 nan 0.000 0.456 239 G N -0.537 108.242 108.800 -0.035 0.000 2.213 239 G HA2 -0.299 3.662 3.960 0.001 0.000 0.236 239 G HA3 -0.299 3.662 3.960 0.001 0.000 0.236 239 G C 0.160 174.862 174.900 -0.330 0.000 0.991 239 G CA 0.367 45.464 45.100 -0.005 0.000 0.629 239 G HN 0.881 nan 8.290 nan 0.000 0.517 240 S N -0.069 115.065 115.700 -0.943 0.000 2.589 240 S HA 0.667 5.138 4.470 0.001 0.000 0.265 240 S C 0.131 174.403 174.600 -0.546 0.000 1.342 240 S CA -0.030 57.320 58.200 -1.417 0.000 1.005 240 S CB 1.476 63.682 63.200 -1.657 0.000 0.909 240 S HN 0.746 nan 8.310 nan 0.000 0.555 241 I N 1.330 121.677 120.570 -0.372 0.000 2.447 241 I HA 0.298 4.468 4.170 0.001 0.000 0.287 241 I C -0.500 175.584 176.117 -0.055 0.000 1.023 241 I CA -0.450 60.786 61.300 -0.106 0.000 1.083 241 I CB 2.335 40.341 38.000 0.010 0.000 1.245 241 I HN 0.630 nan 8.210 nan 0.000 0.434 242 T N 4.901 119.444 114.554 -0.019 0.000 2.794 242 T HA 0.198 4.549 4.350 0.001 0.000 0.280 242 T C -0.669 173.916 174.700 -0.191 0.000 0.987 242 T CA -0.372 61.663 62.100 -0.108 0.000 0.993 242 T CB 1.370 70.186 68.868 -0.086 0.000 0.939 242 T HN 0.450 nan 8.240 nan 0.000 0.449 243 W N 3.807 124.836 121.300 -0.452 0.000 2.311 243 W HA 0.256 4.916 4.660 0.001 0.000 0.310 243 W C -1.251 174.831 176.519 -0.729 0.000 1.274 243 W CA -0.895 56.198 57.345 -0.421 0.000 1.215 243 W CB 0.564 29.848 29.460 -0.293 0.000 1.227 243 W HN 0.880 nan 8.180 nan 0.000 0.523 244 W N 4.664 125.397 121.300 -0.945 0.000 2.407 244 W HA 0.266 4.926 4.660 0.001 0.000 0.370 244 W C 0.987 176.945 176.519 -0.936 0.000 0.928 244 W CA -0.526 56.285 57.345 -0.890 0.000 2.005 244 W CB 0.352 29.125 29.460 -1.145 0.000 1.171 244 W HN 0.404 nan 8.180 nan 0.000 0.572 245 G N 0.783 108.799 108.800 -1.308 0.000 2.563 245 G HA2 0.514 4.475 3.960 0.001 0.000 0.283 245 G HA3 0.514 4.475 3.960 0.001 0.000 0.283 245 G C 0.180 175.096 174.900 0.028 0.000 1.309 245 G CA -0.285 44.524 45.100 -0.486 0.000 1.022 245 G HN 0.124 nan 8.290 nan 0.000 0.501 246 A N -0.400 122.556 122.820 0.226 0.000 2.366 246 A HA 0.377 4.698 4.320 0.001 0.000 0.250 246 A C 0.619 178.358 177.584 0.257 0.000 1.099 246 A CA -0.406 51.745 52.037 0.191 0.000 0.794 246 A CB -0.029 19.048 19.000 0.129 0.000 1.056 246 A HN 0.611 nan 8.150 nan 0.000 0.499 247 N N -0.244 118.496 118.700 0.066 0.000 2.492 247 N HA 0.309 5.050 4.740 0.001 0.000 0.260 247 N C -0.620 174.837 175.510 -0.088 0.000 1.215 247 N CA 0.483 53.494 53.050 -0.066 0.000 0.923 247 N CB 0.367 38.761 38.487 -0.154 0.000 1.092 247 N HN 0.476 nan 8.380 nan 0.000 0.448 248 I N 1.095 121.545 120.570 -0.200 0.000 2.433 248 I HA 0.161 4.331 4.170 0.001 0.000 0.292 248 I C 0.430 176.415 176.117 -0.220 0.000 1.001 248 I CA -1.037 60.127 61.300 -0.226 0.000 1.119 248 I CB 1.687 39.497 38.000 -0.317 0.000 1.289 248 I HN 0.514 nan 8.210 nan 0.000 0.438 249 D N 5.558 125.855 120.400 -0.172 0.000 2.376 249 D HA 0.106 4.747 4.640 0.001 0.000 0.281 249 D C 0.726 176.949 176.300 -0.129 0.000 1.215 249 D CA -0.078 53.841 54.000 -0.135 0.000 1.062 249 D CB 0.515 41.252 40.800 -0.105 0.000 1.124 249 D HN 0.339 nan 8.370 nan 0.000 0.550 250 K N -1.473 118.869 120.400 -0.096 0.000 2.283 250 K HA 0.029 4.350 4.320 0.001 0.000 0.202 250 K C 0.195 176.743 176.600 -0.087 0.000 1.048 250 K CA 0.741 56.979 56.287 -0.082 0.000 0.948 250 K CB -0.243 32.222 32.500 -0.058 0.000 0.742 250 K HN 0.347 nan 8.250 nan 0.000 0.458 251 T N 3.741 118.237 114.554 -0.095 0.000 2.729 251 T HA 0.185 4.536 4.350 0.001 0.000 0.296 251 T C -2.484 172.149 174.700 -0.112 0.000 0.928 251 T CA -1.494 60.551 62.100 -0.090 0.000 1.045 251 T CB 1.170 69.987 68.868 -0.085 0.000 0.902 251 T HN -0.079 nan 8.240 nan 0.000 0.500 252 P HA 0.278 nan 4.420 nan 0.000 0.268 252 P C -0.609 176.635 177.300 -0.093 0.000 1.205 252 P CA -0.217 62.825 63.100 -0.097 0.000 0.771 252 P CB 0.435 32.098 31.700 -0.061 0.000 0.858 253 I N 1.306 121.814 120.570 -0.104 0.000 2.465 253 I HA 0.482 4.653 4.170 0.001 0.000 0.291 253 I C 0.266 176.438 176.117 0.091 0.000 1.014 253 I CA -1.259 59.995 61.300 -0.077 0.000 1.093 253 I CB 1.964 39.764 38.000 -0.333 0.000 1.267 253 I HN 0.268 nan 8.210 nan 0.000 0.431 254 A N 4.140 127.040 122.820 0.133 0.000 2.450 254 A HA 0.518 4.838 4.320 0.001 0.000 0.255 254 A C 0.315 178.052 177.584 0.254 0.000 1.096 254 A CA -0.081 52.056 52.037 0.168 0.000 0.778 254 A CB -0.109 18.979 19.000 0.146 0.000 1.031 254 A HN 0.746 nan 8.150 nan 0.000 0.494 255 T N 1.714 116.378 114.554 0.182 0.000 2.779 255 T HA 0.786 5.137 4.350 0.001 0.000 0.280 255 T C -0.243 174.576 174.700 0.198 0.000 0.987 255 T CA -0.956 61.231 62.100 0.145 0.000 0.966 255 T CB 1.262 70.061 68.868 -0.114 0.000 0.933 255 T HN 0.665 nan 8.240 nan 0.000 0.442 256 R N 1.179 121.812 120.500 0.220 0.000 2.855 256 R HA 0.930 5.271 4.340 0.001 0.000 0.266 256 R C -0.001 176.422 176.300 0.204 0.000 1.034 256 R CA -0.541 55.644 56.100 0.142 0.000 0.944 256 R CB 1.770 32.136 30.300 0.109 0.000 1.219 256 R HN 1.300 nan 8.270 nan 0.000 0.474 257 G N 0.911 109.766 108.800 0.092 0.000 2.375 257 G HA2 -0.086 3.874 3.960 0.001 0.000 0.663 257 G HA3 -0.086 3.874 3.960 0.001 0.000 0.663 257 G C -1.713 173.170 174.900 -0.029 0.000 1.391 257 G CA -1.029 44.116 45.100 0.076 0.000 0.949 257 G HN 0.372 nan 8.290 nan 0.000 0.646 258 N N -0.254 118.399 118.700 -0.077 0.000 2.400 258 N HA 0.752 5.493 4.740 0.001 0.000 0.288 258 N C 0.353 175.788 175.510 -0.126 0.000 1.024 258 N CA 0.511 53.472 53.050 -0.149 0.000 0.894 258 N CB 1.954 40.379 38.487 -0.103 0.000 1.173 258 N HN 1.098 nan 8.380 nan 0.000 0.487 259 G N -0.297 108.397 108.800 -0.178 0.000 2.571 259 G HA2 0.593 4.554 3.960 0.001 0.000 0.304 259 G HA3 0.593 4.554 3.960 0.001 0.000 0.304 259 G C -1.057 173.795 174.900 -0.079 0.000 1.314 259 G CA -0.402 44.642 45.100 -0.092 0.000 0.975 259 G HN 0.394 nan 8.290 nan 0.000 0.485 260 S N -0.363 115.295 115.700 -0.071 0.000 2.532 260 S HA 0.827 5.297 4.470 0.001 0.000 0.301 260 S C -1.157 173.405 174.600 -0.062 0.000 1.083 260 S CA -0.527 57.594 58.200 -0.132 0.000 1.025 260 S CB 1.320 64.392 63.200 -0.214 0.000 1.056 260 S HN 0.816 nan 8.310 nan 0.000 0.494 261 Y N -0.865 119.300 120.300 -0.224 0.000 2.625 261 Y HA 0.816 5.367 4.550 0.002 0.000 0.338 261 Y C -1.860 173.893 175.900 -0.245 0.000 1.123 261 Y CA -1.745 56.209 58.100 -0.243 0.000 1.046 261 Y CB 0.490 38.901 38.460 -0.081 0.000 1.299 261 Y HN 0.396 nan 8.280 nan 0.000 0.464 262 F N 2.144 122.192 119.950 0.164 0.000 2.404 262 F HA 0.490 5.018 4.527 0.001 0.000 0.339 262 F C 1.082 177.001 175.800 0.198 0.000 1.105 262 F CA -1.169 56.875 58.000 0.073 0.000 1.087 262 F CB 1.334 40.364 39.000 0.050 0.000 1.143 262 F HN 0.598 nan 8.300 nan 0.000 0.491 263 I N 1.290 122.048 120.570 0.314 0.000 2.286 263 I HA -0.159 4.012 4.170 0.001 0.000 0.245 263 I C 1.024 177.246 176.117 0.175 0.000 1.104 263 I CA 1.226 62.678 61.300 0.252 0.000 1.397 263 I CB -0.157 37.922 38.000 0.132 0.000 1.072 263 I HN 0.480 nan 8.210 nan 0.000 0.417 264 K N 0.000 120.474 120.400 0.124 0.000 2.780 264 K HA 0.000 4.321 4.320 0.001 0.000 0.191 264 K CA 0.000 56.315 56.287 0.047 0.000 0.838 264 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543