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 2r0y_1_A DATA FIRST_RESID 37 DATA SEQUENCE DYNAPLNPKS ELFLDDWHIP KFNRFISFTL DVLIDKYKDI FKDFIKLPSR DATA SEQUENCE KFHPQYYYKI QQPXSINEIK SRDYEYEDGP SNFLLDVELL TKNCQAYNEY DATA SEQUENCE DSLIVKNSXQ VVXLIEFEVL KAKNLKRNYL INSEVKAKLL HYLNKLVDAT DATA SEQUENCE EKKINQALLG ASSPKNLDDK VKLSEPFXEL VDKDELPEYY EIVHSPXALS DATA SEQUENCE IVKQNLEIGQ YSKIYDFIID XLLVFQNAHI FNDPSALIYK DATTLTNYFN DATA SEQUENCE YLIQKEFFPE LQDLNERGEI NLEFDKFEFE NYL 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 37 D HA 0.000 nan 4.640 nan 0.000 0.175 37 D C 0.000 176.327 176.300 0.046 0.000 2.045 37 D CA 0.000 54.016 54.000 0.027 0.000 0.868 37 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 38 Y N 4.032 124.323 120.300 -0.016 0.000 2.165 38 Y HA -0.097 4.447 4.550 -0.011 0.000 0.286 38 Y C 1.457 177.355 175.900 -0.002 0.000 1.155 38 Y CA 1.920 60.019 58.100 -0.001 0.000 1.164 38 Y CB 0.118 38.589 38.460 0.017 0.000 0.978 38 Y HN 0.329 nan 8.280 nan 0.000 0.513 39 N N 0.464 119.142 118.700 -0.036 0.000 2.463 39 N HA 0.064 4.798 4.740 -0.010 0.000 0.181 39 N C 0.002 175.398 175.510 -0.191 0.000 1.078 39 N CA 0.805 53.782 53.050 -0.122 0.000 0.902 39 N CB -0.137 38.376 38.487 0.043 0.000 0.970 39 N HN 0.270 nan 8.380 nan 0.000 0.451 40 A N 2.589 125.303 122.820 -0.177 0.000 2.343 40 A HA 0.411 4.726 4.320 -0.010 0.000 0.305 40 A C -2.244 175.160 177.584 -0.299 0.000 1.308 40 A CA -1.268 50.648 52.037 -0.202 0.000 0.949 40 A CB 0.241 19.166 19.000 -0.126 0.000 1.148 40 A HN -0.063 nan 8.150 nan 0.000 0.545 41 P HA 0.054 nan 4.420 nan 0.000 0.267 41 P C 1.002 178.109 177.300 -0.321 0.000 1.200 41 P CA -0.205 62.502 63.100 -0.654 0.000 0.772 41 P CB 0.556 31.476 31.700 -1.300 0.000 0.855 42 L N 0.919 122.026 121.223 -0.194 0.000 2.083 42 L HA -0.109 4.225 4.340 -0.010 0.000 0.209 42 L C 1.056 177.885 176.870 -0.069 0.000 1.083 42 L CA 1.464 56.249 54.840 -0.092 0.000 0.752 42 L CB -0.280 41.757 42.059 -0.038 0.000 0.899 42 L HN 0.480 nan 8.230 nan 0.000 0.433 43 N N -0.224 118.440 118.700 -0.059 0.000 2.746 43 N HA 0.164 4.898 4.740 -0.010 0.000 0.250 43 N C -1.896 173.589 175.510 -0.043 0.000 1.146 43 N CA -1.016 52.032 53.050 -0.004 0.000 0.828 43 N CB 1.552 40.095 38.487 0.093 0.000 1.158 43 N HN -0.045 nan 8.380 nan 0.000 0.519 44 P HA -0.092 nan 4.420 nan 0.000 0.222 44 P C 0.475 177.773 177.300 -0.003 0.000 1.147 44 P CA 1.063 64.079 63.100 -0.141 0.000 0.790 44 P CB 0.491 32.124 31.700 -0.112 0.000 0.780 45 K N -0.315 120.112 120.400 0.044 0.000 2.397 45 K HA 0.156 4.470 4.320 -0.010 0.000 0.202 45 K C 0.837 177.510 176.600 0.122 0.000 1.022 45 K CA -0.102 56.234 56.287 0.081 0.000 1.141 45 K CB 0.160 32.697 32.500 0.062 0.000 0.857 45 K HN 0.034 nan 8.250 nan 0.000 0.514 46 S N 1.930 117.734 115.700 0.174 0.000 2.562 46 S HA -0.024 4.441 4.470 -0.010 0.000 0.281 46 S C 1.442 176.150 174.600 0.181 0.000 1.333 46 S CA -0.186 58.129 58.200 0.192 0.000 1.052 46 S CB 1.015 64.368 63.200 0.256 0.000 0.884 46 S HN 0.431 nan 8.310 nan 0.000 0.506 47 E N 4.312 124.577 120.200 0.109 0.000 2.209 47 E HA -0.184 4.160 4.350 -0.010 0.000 0.196 47 E C 1.593 178.226 176.600 0.055 0.000 0.993 47 E CA 1.228 57.666 56.400 0.064 0.000 0.819 47 E CB -0.482 29.221 29.700 0.005 0.000 0.745 47 E HN 0.780 nan 8.360 nan 0.000 0.477 48 L N -0.544 120.695 121.223 0.026 0.000 2.191 48 L HA -0.114 4.220 4.340 -0.010 0.000 0.212 48 L C 1.790 178.646 176.870 -0.023 0.000 1.103 48 L CA 1.061 55.880 54.840 -0.035 0.000 0.769 48 L CB -0.268 41.705 42.059 -0.144 0.000 0.908 48 L HN 0.140 nan 8.230 nan 0.000 0.438 49 F N -1.434 118.615 119.950 0.164 0.000 2.622 49 F HA 0.080 4.602 4.527 -0.009 0.000 0.288 49 F C 2.016 177.858 175.800 0.069 0.000 1.120 49 F CA 0.310 58.372 58.000 0.103 0.000 1.423 49 F CB 0.020 39.051 39.000 0.053 0.000 1.127 49 F HN -0.156 nan 8.300 nan 0.000 0.588 50 L N -0.865 120.491 121.223 0.221 0.000 2.209 50 L HA 0.014 4.348 4.340 -0.010 0.000 0.207 50 L C 0.023 176.950 176.870 0.095 0.000 1.094 50 L CA 0.530 55.451 54.840 0.135 0.000 0.790 50 L CB -0.318 41.806 42.059 0.108 0.000 0.932 50 L HN -0.117 nan 8.230 nan 0.000 0.447 51 D N 0.314 120.784 120.400 0.116 0.000 2.304 51 D HA 0.070 4.704 4.640 -0.010 0.000 0.247 51 D C -0.334 176.020 176.300 0.089 0.000 1.089 51 D CA -0.089 53.972 54.000 0.102 0.000 0.910 51 D CB 1.183 42.046 40.800 0.104 0.000 1.199 51 D HN -0.131 nan 8.370 nan 0.000 0.426 52 D N 2.787 123.197 120.400 0.017 0.000 2.522 52 D HA 0.064 4.698 4.640 -0.010 0.000 0.218 52 D C -0.595 175.647 176.300 -0.097 0.000 1.149 52 D CA -0.672 53.279 54.000 -0.083 0.000 0.981 52 D CB -0.025 40.760 40.800 -0.024 0.000 1.041 52 D HN 0.304 nan 8.370 nan 0.000 0.518 53 W N 2.584 123.670 121.300 -0.356 0.000 2.639 53 W HA 0.592 5.245 4.660 -0.010 0.000 0.347 53 W C -1.323 174.744 176.519 -0.753 0.000 1.067 53 W CA -0.877 56.226 57.345 -0.403 0.000 1.218 53 W CB 0.300 29.535 29.460 -0.375 0.000 1.393 53 W HN 0.153 nan 8.180 nan 0.000 0.557 54 H N 1.677 120.633 119.070 -0.190 0.000 2.894 54 H HA 0.469 5.019 4.556 -0.010 0.000 0.367 54 H C -0.696 174.506 175.328 -0.211 0.000 1.144 54 H CA -0.740 55.054 56.048 -0.423 0.000 1.180 54 H CB 2.644 32.178 29.762 -0.381 0.000 1.758 54 H HN 0.304 nan 8.280 nan 0.000 0.541 55 I N 3.832 124.245 120.570 -0.261 0.000 2.331 55 I HA 0.269 4.433 4.170 -0.010 0.000 0.292 55 I C -2.164 173.911 176.117 -0.069 0.000 0.998 55 I CA -2.009 59.158 61.300 -0.222 0.000 1.267 55 I CB 1.359 39.068 38.000 -0.485 0.000 1.386 55 I HN 0.340 nan 8.210 nan 0.000 0.476 56 P HA 0.016 nan 4.420 nan 0.000 0.266 56 P C -0.711 176.746 177.300 0.260 0.000 1.195 56 P CA -0.209 62.960 63.100 0.115 0.000 0.768 56 P CB 0.254 32.014 31.700 0.101 0.000 0.838 57 K N 1.185 121.719 120.400 0.224 0.000 3.278 57 K HA -0.236 4.078 4.320 -0.010 0.000 0.270 57 K C 0.467 177.278 176.600 0.351 0.000 0.955 57 K CA -0.096 56.359 56.287 0.279 0.000 0.723 57 K CB -1.609 31.062 32.500 0.285 0.000 1.382 57 K HN 0.372 nan 8.250 nan 0.000 0.461 58 F N 1.703 121.695 119.950 0.071 0.000 2.161 58 F HA -0.210 4.311 4.527 -0.010 0.000 0.300 58 F C 1.793 177.635 175.800 0.071 0.000 1.089 58 F CA 1.808 59.805 58.000 -0.004 0.000 1.282 58 F CB -0.117 38.848 39.000 -0.058 0.000 1.010 58 F HN 0.253 nan 8.300 nan 0.000 0.485 59 N N 0.344 119.119 118.700 0.125 0.000 2.104 59 N HA -0.196 4.538 4.740 -0.010 0.000 0.190 59 N C 2.122 177.664 175.510 0.054 0.000 1.024 59 N CA 1.309 54.380 53.050 0.035 0.000 0.853 59 N CB -0.562 37.987 38.487 0.103 0.000 1.008 59 N HN 0.331 nan 8.380 nan 0.000 0.424 60 R N -0.265 120.329 120.500 0.156 0.000 2.075 60 R HA -0.072 4.262 4.340 -0.010 0.000 0.232 60 R C 2.109 178.543 176.300 0.224 0.000 1.126 60 R CA 0.905 57.133 56.100 0.213 0.000 0.963 60 R CB -0.399 30.078 30.300 0.296 0.000 0.858 60 R HN 0.170 nan 8.270 nan 0.000 0.435 61 F N 1.139 121.077 119.950 -0.021 0.000 2.091 61 F HA -0.221 4.300 4.527 -0.010 0.000 0.299 61 F C 1.781 177.488 175.800 -0.156 0.000 1.103 61 F CA 1.659 59.463 58.000 -0.327 0.000 1.228 61 F CB -0.235 38.366 39.000 -0.665 0.000 0.984 61 F HN -0.016 nan 8.300 nan 0.000 0.477 62 I N -0.738 119.654 120.570 -0.297 0.000 2.142 62 I HA -0.329 3.835 4.170 -0.010 0.000 0.240 62 I C 2.589 178.582 176.117 -0.206 0.000 1.078 62 I CA 1.631 62.681 61.300 -0.415 0.000 1.343 62 I CB -0.783 36.887 38.000 -0.550 0.000 1.046 62 I HN 0.069 nan 8.210 nan 0.000 0.405 63 S N 0.262 115.916 115.700 -0.076 0.000 2.368 63 S HA -0.172 4.293 4.470 -0.010 0.000 0.224 63 S C 1.874 176.467 174.600 -0.012 0.000 1.029 63 S CA 1.207 59.404 58.200 -0.006 0.000 0.988 63 S CB -0.396 62.830 63.200 0.044 0.000 0.838 63 S HN 0.398 nan 8.310 nan 0.000 0.462 64 F N 2.469 122.342 119.950 -0.129 0.000 2.069 64 F HA -0.200 4.321 4.527 -0.010 0.000 0.298 64 F C 2.436 178.118 175.800 -0.196 0.000 1.113 64 F CA 1.912 59.840 58.000 -0.121 0.000 1.214 64 F CB -0.906 38.061 39.000 -0.054 0.000 0.978 64 F HN 0.118 nan 8.300 nan 0.000 0.474 65 T N 1.466 115.855 114.554 -0.274 0.000 2.737 65 T HA -0.123 4.221 4.350 -0.010 0.000 0.265 65 T C 2.154 176.694 174.700 -0.266 0.000 1.038 65 T CA 1.607 63.488 62.100 -0.365 0.000 1.144 65 T CB -0.512 67.981 68.868 -0.625 0.000 0.866 65 T HN 0.227 nan 8.240 nan 0.000 0.434 66 L N 0.918 122.033 121.223 -0.180 0.000 2.046 66 L HA -0.118 4.216 4.340 -0.010 0.000 0.208 66 L C 2.480 179.250 176.870 -0.167 0.000 1.077 66 L CA 1.151 55.938 54.840 -0.088 0.000 0.747 66 L CB -0.587 41.487 42.059 0.025 0.000 0.896 66 L HN 0.168 nan 8.230 nan 0.000 0.432 67 D N -0.308 119.977 120.400 -0.192 0.000 2.117 67 D HA -0.149 4.485 4.640 -0.010 0.000 0.197 67 D C 2.342 178.472 176.300 -0.283 0.000 0.987 67 D CA 1.039 54.915 54.000 -0.206 0.000 0.829 67 D CB -0.203 40.487 40.800 -0.182 0.000 0.961 67 D HN 0.068 nan 8.370 nan 0.000 0.460 68 V N 1.047 120.728 119.914 -0.389 0.000 2.287 68 V HA -0.230 3.884 4.120 -0.010 0.000 0.248 68 V C 2.651 178.568 176.094 -0.294 0.000 1.053 68 V CA 1.245 63.325 62.300 -0.368 0.000 1.027 68 V CB -0.445 31.112 31.823 -0.443 0.000 0.646 68 V HN 0.204 nan 8.190 nan 0.000 0.447 69 L N -0.909 120.129 121.223 -0.309 0.000 2.046 69 L HA -0.182 4.152 4.340 -0.010 0.000 0.208 69 L C 2.355 178.800 176.870 -0.708 0.000 1.077 69 L CA 1.625 56.225 54.840 -0.400 0.000 0.747 69 L CB -0.498 41.280 42.059 -0.468 0.000 0.896 69 L HN 0.267 nan 8.230 nan 0.000 0.432 70 I N 0.090 120.278 120.570 -0.636 0.000 2.163 70 I HA -0.349 3.815 4.170 -0.010 0.000 0.243 70 I C 2.175 178.150 176.117 -0.236 0.000 1.085 70 I CA 1.746 62.795 61.300 -0.417 0.000 1.347 70 I CB -0.292 37.611 38.000 -0.162 0.000 1.044 70 I HN 0.288 nan 8.210 nan 0.000 0.408 71 D N 0.528 120.796 120.400 -0.219 0.000 2.178 71 D HA -0.219 4.416 4.640 -0.010 0.000 0.202 71 D C 2.153 178.334 176.300 -0.198 0.000 0.974 71 D CA 1.220 55.119 54.000 -0.168 0.000 0.841 71 D CB 0.076 40.782 40.800 -0.156 0.000 0.953 71 D HN 0.121 nan 8.370 nan 0.000 0.478 72 K N -1.375 118.849 120.400 -0.293 0.000 2.137 72 K HA -0.054 4.260 4.320 -0.010 0.000 0.202 72 K C 0.000 176.268 176.600 -0.554 0.000 1.052 72 K CA 0.689 56.696 56.287 -0.467 0.000 0.961 72 K CB 0.137 32.256 32.500 -0.635 0.000 0.741 72 K HN 0.153 nan 8.250 nan 0.000 0.452 73 Y N 0.798 121.030 120.300 -0.114 0.000 2.525 73 Y HA 0.283 4.828 4.550 -0.009 0.000 0.365 73 Y C 0.444 176.393 175.900 0.080 0.000 0.929 73 Y CA -0.758 57.354 58.100 0.020 0.000 1.196 73 Y CB 0.848 39.400 38.460 0.153 0.000 1.232 73 Y HN -0.105 nan 8.280 nan 0.000 0.613 74 K N 0.108 120.567 120.400 0.098 0.000 2.032 74 K HA -0.228 4.086 4.320 -0.010 0.000 0.209 74 K C 1.319 178.003 176.600 0.141 0.000 1.048 74 K CA 2.169 58.512 56.287 0.093 0.000 0.927 74 K CB 0.030 32.546 32.500 0.026 0.000 0.712 74 K HN 0.416 nan 8.250 nan 0.000 0.441 75 D N 0.659 121.118 120.400 0.099 0.000 2.178 75 D HA -0.125 4.509 4.640 -0.010 0.000 0.201 75 D C 1.812 178.160 176.300 0.081 0.000 0.980 75 D CA 1.007 55.042 54.000 0.059 0.000 0.842 75 D CB 0.123 40.926 40.800 0.005 0.000 0.948 75 D HN 0.347 nan 8.370 nan 0.000 0.472 76 I N -2.883 117.769 120.570 0.137 0.000 2.703 76 I HA 0.019 4.183 4.170 -0.010 0.000 0.259 76 I C 1.208 177.470 176.117 0.241 0.000 1.151 76 I CA 0.540 61.917 61.300 0.128 0.000 1.470 76 I CB -0.225 37.781 38.000 0.009 0.000 1.112 76 I HN -0.163 nan 8.210 nan 0.000 0.437 77 F N 2.677 122.724 119.950 0.161 0.000 2.367 77 F HA 0.007 4.530 4.527 -0.008 0.000 0.298 77 F C 2.533 178.451 175.800 0.196 0.000 1.094 77 F CA 1.496 59.627 58.000 0.218 0.000 1.409 77 F CB -0.399 38.683 39.000 0.137 0.000 1.064 77 F HN 0.125 nan 8.300 nan 0.000 0.528 78 K N -0.009 120.542 120.400 0.252 0.000 2.113 78 K HA -0.218 4.096 4.320 -0.010 0.000 0.208 78 K C 0.981 177.569 176.600 -0.019 0.000 1.047 78 K CA 2.138 58.487 56.287 0.104 0.000 0.928 78 K CB -0.576 31.955 32.500 0.052 0.000 0.716 78 K HN 0.173 nan 8.250 nan 0.000 0.446 79 D N -0.306 119.999 120.400 -0.158 0.000 2.363 79 D HA -0.030 4.604 4.640 -0.010 0.000 0.220 79 D C 0.548 176.383 176.300 -0.775 0.000 0.994 79 D CA 0.749 54.442 54.000 -0.512 0.000 0.890 79 D CB 0.088 40.468 40.800 -0.698 0.000 0.906 79 D HN 0.325 nan 8.370 nan 0.000 0.530 80 F N -0.395 119.533 119.950 -0.037 0.000 2.706 80 F HA 0.309 4.829 4.527 -0.011 0.000 0.313 80 F C 1.896 177.699 175.800 0.005 0.000 1.096 80 F CA -0.327 57.646 58.000 -0.045 0.000 1.219 80 F CB 0.178 39.114 39.000 -0.107 0.000 1.051 80 F HN -0.158 nan 8.300 nan 0.000 0.568 81 I N -0.231 120.414 120.570 0.125 0.000 2.277 81 I HA -0.106 4.059 4.170 -0.010 0.000 0.243 81 I C 0.760 176.916 176.117 0.066 0.000 1.094 81 I CA 1.263 62.634 61.300 0.119 0.000 1.393 81 I CB -0.057 38.002 38.000 0.098 0.000 1.078 81 I HN -0.127 nan 8.210 nan 0.000 0.417 82 K N 1.067 121.473 120.400 0.010 0.000 2.203 82 K HA 0.508 4.822 4.320 -0.010 0.000 0.251 82 K C -0.703 175.870 176.600 -0.045 0.000 0.944 82 K CA -0.737 55.545 56.287 -0.008 0.000 0.829 82 K CB 2.074 34.558 32.500 -0.027 0.000 1.125 82 K HN -0.006 nan 8.250 nan 0.000 0.430 83 L N 3.459 124.675 121.223 -0.012 0.000 2.506 83 L HA 0.074 4.408 4.340 -0.010 0.000 0.281 83 L C -1.852 174.935 176.870 -0.138 0.000 1.228 83 L CA -1.537 53.283 54.840 -0.033 0.000 0.850 83 L CB -0.248 41.867 42.059 0.093 0.000 1.110 83 L HN 0.378 nan 8.230 nan 0.000 0.496 84 P HA 0.053 nan 4.420 nan 0.000 0.271 84 P C -0.594 176.599 177.300 -0.178 0.000 1.216 84 P CA -0.487 62.273 63.100 -0.568 0.000 0.771 84 P CB 0.675 31.666 31.700 -1.182 0.000 0.864 85 S N 2.984 118.627 115.700 -0.094 0.000 2.563 85 S HA 0.025 4.489 4.470 -0.010 0.000 0.294 85 S C 1.262 176.050 174.600 0.314 0.000 1.279 85 S CA -0.197 58.104 58.200 0.167 0.000 1.069 85 S CB 0.408 63.775 63.200 0.279 0.000 0.828 85 S HN 0.329 nan 8.310 nan 0.000 0.497 86 R N 2.489 123.058 120.500 0.116 0.000 2.091 86 R HA -0.123 4.212 4.340 -0.010 0.000 0.238 86 R C 2.368 178.724 176.300 0.093 0.000 1.136 86 R CA 1.782 57.882 56.100 0.000 0.000 0.959 86 R CB -0.380 29.771 30.300 -0.248 0.000 0.856 86 R HN 0.823 nan 8.270 nan 0.000 0.437 87 K N 0.038 120.482 120.400 0.074 0.000 2.089 87 K HA -0.186 4.128 4.320 -0.010 0.000 0.210 87 K C 0.943 177.412 176.600 -0.218 0.000 1.048 87 K CA 1.688 57.914 56.287 -0.101 0.000 0.926 87 K CB -0.024 32.380 32.500 -0.159 0.000 0.714 87 K HN 0.116 nan 8.250 nan 0.000 0.448 88 F N -1.341 118.680 119.950 0.119 0.000 2.653 88 F HA 0.152 4.673 4.527 -0.011 0.000 0.304 88 F C 0.353 175.975 175.800 -0.297 0.000 1.092 88 F CA -0.209 57.753 58.000 -0.062 0.000 1.279 88 F CB 0.715 39.642 39.000 -0.122 0.000 1.044 88 F HN 0.033 nan 8.300 nan 0.000 0.564 89 H N 0.418 119.649 119.070 0.268 0.000 2.535 89 H HA 0.193 4.743 4.556 -0.010 0.000 0.232 89 H C -1.928 173.616 175.328 0.360 0.000 1.405 89 H CA -1.147 55.069 56.048 0.280 0.000 1.224 89 H CB 0.394 30.250 29.762 0.157 0.000 1.763 89 H HN 0.060 nan 8.280 nan 0.000 0.529 90 P HA -0.112 nan 4.420 nan 0.000 0.218 90 P C 1.451 178.951 177.300 0.332 0.000 1.152 90 P CA 0.889 64.158 63.100 0.282 0.000 0.826 90 P CB 0.662 32.448 31.700 0.143 0.000 0.790 91 Q N -1.385 118.620 119.800 0.342 0.000 2.311 91 Q HA -0.102 4.232 4.340 -0.010 0.000 0.203 91 Q C 2.144 178.407 176.000 0.438 0.000 0.954 91 Q CA 0.816 56.857 55.803 0.396 0.000 0.885 91 Q CB -0.879 28.068 28.738 0.349 0.000 0.963 91 Q HN 0.376 nan 8.270 nan 0.000 0.471 92 Y N -0.056 120.397 120.300 0.255 0.000 2.145 92 Y HA -0.260 4.284 4.550 -0.010 0.000 0.286 92 Y C 1.463 177.235 175.900 -0.214 0.000 1.145 92 Y CA 1.604 59.587 58.100 -0.195 0.000 1.148 92 Y CB -0.232 37.833 38.460 -0.659 0.000 0.981 92 Y HN 0.041 nan 8.280 nan 0.000 0.507 93 Y N -1.937 118.498 120.300 0.225 0.000 2.561 93 Y HA -0.157 4.388 4.550 -0.009 0.000 0.291 93 Y C 1.908 177.885 175.900 0.129 0.000 1.141 93 Y CA 0.924 59.105 58.100 0.134 0.000 1.303 93 Y CB -0.383 38.183 38.460 0.177 0.000 1.015 93 Y HN 0.308 nan 8.280 nan 0.000 0.547 94 Y N 0.821 121.204 120.300 0.139 0.000 2.269 94 Y HA -0.052 4.490 4.550 -0.014 0.000 0.294 94 Y C 1.929 177.842 175.900 0.022 0.000 1.120 94 Y CA 1.198 59.347 58.100 0.082 0.000 1.159 94 Y CB -0.211 38.303 38.460 0.090 0.000 1.024 94 Y HN -0.138 nan 8.280 nan 0.000 0.532 95 K N -0.302 120.001 120.400 -0.163 0.000 2.076 95 K HA 0.029 4.343 4.320 -0.010 0.000 0.204 95 K C -0.071 176.351 176.600 -0.297 0.000 1.051 95 K CA 0.626 56.727 56.287 -0.310 0.000 0.949 95 K CB 0.093 32.539 32.500 -0.091 0.000 0.726 95 K HN 0.111 nan 8.250 nan 0.000 0.443 96 I N 2.400 122.752 120.570 -0.363 0.000 2.297 96 I HA 0.049 4.213 4.170 -0.010 0.000 0.291 96 I C 1.016 177.001 176.117 -0.220 0.000 1.033 96 I CA 0.147 61.208 61.300 -0.400 0.000 1.253 96 I CB 1.409 38.908 38.000 -0.835 0.000 1.396 96 I HN 0.069 nan 8.210 nan 0.000 0.476 97 Q N 3.715 123.432 119.800 -0.138 0.000 2.212 97 Q HA -0.018 4.316 4.340 -0.010 0.000 0.199 97 Q C 0.613 176.589 176.000 -0.041 0.000 0.950 97 Q CA 0.864 56.626 55.803 -0.069 0.000 0.863 97 Q CB 0.333 29.035 28.738 -0.059 0.000 0.944 97 Q HN 0.622 nan 8.270 nan 0.000 0.465 98 Q N 0.762 120.533 119.800 -0.048 0.000 2.932 98 Q HA 0.274 4.608 4.340 -0.010 0.000 0.248 98 Q C -2.452 173.550 176.000 0.004 0.000 0.982 98 Q CA -1.904 53.886 55.803 -0.021 0.000 0.730 98 Q CB 1.461 30.170 28.738 -0.049 0.000 1.249 98 Q HN -0.055 nan 8.270 nan 0.000 0.476 102 I N 1.593 122.250 120.570 0.144 0.000 2.252 102 I HA -0.157 4.007 4.170 -0.010 0.000 0.245 102 I C 2.442 178.640 176.117 0.136 0.000 1.102 102 I CA 1.377 62.767 61.300 0.152 0.000 1.385 102 I CB -0.640 37.478 38.000 0.196 0.000 1.064 102 I HN 0.717 nan 8.210 nan 0.000 0.414 103 N N 0.347 119.115 118.700 0.113 0.000 2.104 103 N HA -0.272 4.462 4.740 -0.010 0.000 0.190 103 N C 1.825 177.397 175.510 0.103 0.000 1.024 103 N CA 1.278 54.385 53.050 0.095 0.000 0.853 103 N CB -0.060 38.470 38.487 0.071 0.000 1.008 103 N HN 0.290 nan 8.380 nan 0.000 0.424 104 E N 1.491 121.757 120.200 0.110 0.000 2.077 104 E HA -0.111 4.233 4.350 -0.010 0.000 0.193 104 E C 1.781 178.478 176.600 0.162 0.000 0.989 104 E CA 1.033 57.504 56.400 0.118 0.000 0.800 104 E CB -0.172 29.598 29.700 0.115 0.000 0.746 104 E HN 0.333 nan 8.360 nan 0.000 0.452 105 I N 0.335 121.025 120.570 0.200 0.000 2.226 105 I HA -0.274 3.890 4.170 -0.010 0.000 0.245 105 I C 2.311 178.623 176.117 0.325 0.000 1.100 105 I CA 1.362 62.849 61.300 0.312 0.000 1.374 105 I CB -0.231 37.922 38.000 0.255 0.000 1.057 105 I HN 0.068 nan 8.210 nan 0.000 0.413 106 K N 0.463 120.988 120.400 0.209 0.000 2.280 106 K HA -0.122 4.192 4.320 -0.010 0.000 0.202 106 K C 2.098 178.776 176.600 0.130 0.000 1.047 106 K CA 1.580 57.962 56.287 0.157 0.000 0.942 106 K CB -0.093 32.470 32.500 0.106 0.000 0.739 106 K HN 0.397 nan 8.250 nan 0.000 0.457 107 S N 0.031 115.803 115.700 0.120 0.000 2.528 107 S HA 0.072 4.536 4.470 -0.010 0.000 0.219 107 S C 0.699 175.332 174.600 0.055 0.000 0.985 107 S CA -0.295 57.952 58.200 0.078 0.000 0.914 107 S CB 0.141 63.379 63.200 0.063 0.000 0.776 107 S HN 0.080 nan 8.310 nan 0.000 0.526 108 R N 1.283 121.822 120.500 0.066 0.000 2.532 108 R HA 0.463 4.798 4.340 -0.010 0.000 0.272 108 R C -1.093 175.101 176.300 -0.178 0.000 1.032 108 R CA -0.539 55.503 56.100 -0.096 0.000 1.089 108 R CB 0.457 30.628 30.300 -0.215 0.000 1.098 108 R HN 0.236 nan 8.270 nan 0.000 0.526 109 D N 0.445 120.703 120.400 -0.236 0.000 2.198 109 D HA 0.102 4.736 4.640 -0.010 0.000 0.245 109 D C -0.809 175.381 176.300 -0.183 0.000 1.079 109 D CA -0.177 53.769 54.000 -0.089 0.000 0.854 109 D CB 0.610 41.426 40.800 0.028 0.000 1.148 109 D HN 0.420 nan 8.370 nan 0.000 0.456 110 Y N 1.152 121.573 120.300 0.202 0.000 2.707 110 Y HA 0.238 4.782 4.550 -0.010 0.000 0.249 110 Y C 0.134 176.053 175.900 0.032 0.000 1.166 110 Y CA -0.434 57.728 58.100 0.103 0.000 1.184 110 Y CB 0.536 39.047 38.460 0.085 0.000 1.240 110 Y HN 0.390 nan 8.280 nan 0.000 0.547 111 E N 1.823 122.187 120.200 0.273 0.000 2.028 111 E HA 0.217 4.561 4.350 -0.010 0.000 0.275 111 E C -1.176 175.561 176.600 0.228 0.000 1.171 111 E CA -0.267 56.258 56.400 0.208 0.000 1.186 111 E CB -0.136 29.681 29.700 0.194 0.000 1.256 111 E HN 0.450 nan 8.360 nan 0.000 0.474 112 Y N -2.699 117.659 120.300 0.097 0.000 2.750 112 Y HA 0.278 4.822 4.550 -0.010 0.000 0.335 112 Y C 0.952 176.872 175.900 0.032 0.000 1.252 112 Y CA -1.239 56.880 58.100 0.031 0.000 1.064 112 Y CB 0.608 39.091 38.460 0.039 0.000 1.321 112 Y HN -0.114 nan 8.280 nan 0.000 0.451 113 E N 0.744 121.044 120.200 0.166 0.000 2.049 113 E HA -0.175 4.170 4.350 -0.010 0.000 0.198 113 E C 0.650 177.324 176.600 0.123 0.000 1.007 113 E CA 2.580 59.033 56.400 0.088 0.000 0.809 113 E CB -0.267 29.485 29.700 0.087 0.000 0.749 113 E HN 0.748 nan 8.360 nan 0.000 0.450 114 D N -0.681 119.814 120.400 0.158 0.000 2.319 114 D HA 0.100 4.735 4.640 -0.010 0.000 0.230 114 D C 1.394 177.617 176.300 -0.128 0.000 1.094 114 D CA 0.740 54.789 54.000 0.082 0.000 0.856 114 D CB -0.109 40.848 40.800 0.261 0.000 0.915 114 D HN 0.354 nan 8.370 nan 0.000 0.517 115 G N 2.101 110.547 108.800 -0.590 0.000 2.446 115 G HA2 -0.216 3.739 3.960 -0.010 0.000 0.217 115 G HA3 -0.216 3.739 3.960 -0.010 0.000 0.217 115 G C -0.651 174.223 174.900 -0.043 0.000 1.168 115 G CA 0.364 45.131 45.100 -0.555 0.000 0.771 115 G HN 0.297 nan 8.290 nan 0.000 0.551 116 P HA -0.116 nan 4.420 nan 0.000 0.215 116 P C 2.333 179.495 177.300 -0.231 0.000 1.157 116 P CA 1.923 64.634 63.100 -0.648 0.000 0.868 116 P CB -0.109 30.499 31.700 -1.820 0.000 0.788 117 S N -1.034 114.530 115.700 -0.226 0.000 2.348 117 S HA -0.173 4.291 4.470 -0.010 0.000 0.221 117 S C 1.927 176.624 174.600 0.163 0.000 1.033 117 S CA 1.612 59.805 58.200 -0.012 0.000 1.010 117 S CB -1.164 62.083 63.200 0.079 0.000 0.891 117 S HN 0.022 nan 8.310 nan 0.000 0.442 118 N N 0.740 119.588 118.700 0.247 0.000 2.149 118 N HA -0.085 4.649 4.740 -0.010 0.000 0.188 118 N C 1.423 177.192 175.510 0.432 0.000 1.019 118 N CA 1.337 54.642 53.050 0.425 0.000 0.857 118 N CB -0.815 38.011 38.487 0.565 0.000 0.997 118 N HN 0.562 nan 8.380 nan 0.000 0.426 119 F N 1.725 121.739 119.950 0.108 0.000 2.075 119 F HA -0.074 4.448 4.527 -0.008 0.000 0.297 119 F C 2.047 177.809 175.800 -0.064 0.000 1.113 119 F CA 1.176 58.966 58.000 -0.350 0.000 1.218 119 F CB -0.481 38.166 39.000 -0.589 0.000 0.984 119 F HN -0.070 nan 8.300 nan 0.000 0.472 120 L N -0.105 121.072 121.223 -0.077 0.000 2.046 120 L HA -0.237 4.097 4.340 -0.010 0.000 0.208 120 L C 2.514 179.362 176.870 -0.036 0.000 1.077 120 L CA 1.205 55.964 54.840 -0.135 0.000 0.747 120 L CB -0.790 41.216 42.059 -0.088 0.000 0.896 120 L HN 0.250 nan 8.230 nan 0.000 0.432 121 L N -0.686 120.564 121.223 0.045 0.000 2.093 121 L HA -0.202 4.132 4.340 -0.010 0.000 0.208 121 L C 2.168 179.011 176.870 -0.045 0.000 1.085 121 L CA 0.917 55.678 54.840 -0.131 0.000 0.755 121 L CB -0.604 41.124 42.059 -0.551 0.000 0.904 121 L HN 0.255 nan 8.230 nan 0.000 0.435 122 D N -0.230 120.234 120.400 0.107 0.000 2.117 122 D HA -0.140 4.494 4.640 -0.010 0.000 0.198 122 D C 2.361 178.643 176.300 -0.031 0.000 0.982 122 D CA 1.004 55.109 54.000 0.176 0.000 0.828 122 D CB -0.173 40.772 40.800 0.240 0.000 0.967 122 D HN 0.041 nan 8.370 nan 0.000 0.464 123 V N 1.157 120.918 119.914 -0.255 0.000 2.332 123 V HA -0.227 3.887 4.120 -0.010 0.000 0.248 123 V C 2.165 178.160 176.094 -0.165 0.000 1.055 123 V CA 1.694 63.818 62.300 -0.292 0.000 1.038 123 V CB -0.401 31.113 31.823 -0.513 0.000 0.651 123 V HN 0.236 nan 8.190 nan 0.000 0.450 124 E N -0.464 119.666 120.200 -0.117 0.000 2.204 124 E HA -0.178 4.166 4.350 -0.010 0.000 0.194 124 E C 2.138 178.709 176.600 -0.048 0.000 0.989 124 E CA 0.560 56.911 56.400 -0.081 0.000 0.824 124 E CB -0.147 29.519 29.700 -0.056 0.000 0.756 124 E HN 0.290 nan 8.360 nan 0.000 0.477 125 L N 0.916 122.141 121.223 0.002 0.000 2.034 125 L HA -0.261 4.073 4.340 -0.010 0.000 0.217 125 L C 2.171 179.054 176.870 0.022 0.000 1.077 125 L CA 1.667 56.539 54.840 0.053 0.000 0.769 125 L CB -0.979 41.153 42.059 0.121 0.000 0.890 125 L HN 0.234 nan 8.230 nan 0.000 0.435 126 L N -1.810 119.403 121.223 -0.018 0.000 2.081 126 L HA -0.276 4.058 4.340 -0.010 0.000 0.212 126 L C 2.444 179.272 176.870 -0.070 0.000 1.080 126 L CA 1.926 56.746 54.840 -0.033 0.000 0.754 126 L CB -0.839 41.121 42.059 -0.165 0.000 0.893 126 L HN 0.345 nan 8.230 nan 0.000 0.433 127 T N -1.030 113.457 114.554 -0.112 0.000 3.010 127 T HA -0.035 4.309 4.350 -0.010 0.000 0.252 127 T C 1.880 176.579 174.700 -0.002 0.000 1.047 127 T CA 0.584 62.634 62.100 -0.083 0.000 1.140 127 T CB 0.175 68.963 68.868 -0.134 0.000 0.885 127 T HN 0.209 nan 8.240 nan 0.000 0.464 128 K N 1.163 121.562 120.400 -0.001 0.000 2.032 128 K HA -0.086 4.228 4.320 -0.010 0.000 0.209 128 K C 2.169 178.790 176.600 0.036 0.000 1.048 128 K CA 1.637 57.936 56.287 0.020 0.000 0.927 128 K CB -0.144 32.362 32.500 0.010 0.000 0.712 128 K HN 0.233 nan 8.250 nan 0.000 0.441 129 N N 0.824 119.549 118.700 0.041 0.000 2.142 129 N HA -0.156 4.578 4.740 -0.010 0.000 0.186 129 N C 1.914 177.487 175.510 0.105 0.000 1.023 129 N CA 0.892 53.958 53.050 0.027 0.000 0.852 129 N CB -0.752 37.748 38.487 0.021 0.000 0.998 129 N HN 0.221 nan 8.380 nan 0.000 0.424 130 C N 1.411 120.806 119.300 0.158 0.000 2.429 130 C HA -0.042 4.412 4.460 -0.010 0.000 0.277 130 C C 2.526 177.627 174.990 0.185 0.000 1.262 130 C CA 0.779 59.935 59.018 0.230 0.000 1.733 130 C CB -0.935 26.954 27.740 0.248 0.000 2.010 130 C HN 0.459 nan 8.230 nan 0.000 0.483 131 Q N 0.178 120.053 119.800 0.124 0.000 2.167 131 Q HA -0.086 4.248 4.340 -0.010 0.000 0.202 131 Q C 2.393 178.464 176.000 0.118 0.000 0.970 131 Q CA 1.613 57.493 55.803 0.128 0.000 0.855 131 Q CB -0.261 28.563 28.738 0.143 0.000 0.911 131 Q HN 0.800 nan 8.270 nan 0.000 0.438 132 A N -0.230 122.646 122.820 0.095 0.000 1.968 132 A HA -0.174 4.141 4.320 -0.010 0.000 0.217 132 A C 1.703 179.348 177.584 0.103 0.000 1.169 132 A CA 1.079 53.153 52.037 0.062 0.000 0.638 132 A CB -0.345 18.661 19.000 0.010 0.000 0.812 132 A HN 0.495 nan 8.150 nan 0.000 0.446 133 Y N -0.023 120.281 120.300 0.006 0.000 2.500 133 Y HA 0.253 4.800 4.550 -0.006 0.000 0.284 133 Y C 0.576 176.520 175.900 0.073 0.000 1.118 133 Y CA 0.017 58.138 58.100 0.035 0.000 1.241 133 Y CB 0.306 38.816 38.460 0.084 0.000 1.171 133 Y HN 0.191 nan 8.280 nan 0.000 0.540 134 N N 1.180 119.922 118.700 0.069 0.000 2.483 134 N HA 0.100 4.835 4.740 -0.010 0.000 0.285 134 N C -0.928 174.585 175.510 0.006 0.000 1.210 134 N CA -0.490 52.548 53.050 -0.019 0.000 0.931 134 N CB 0.788 39.324 38.487 0.082 0.000 1.220 134 N HN 0.146 nan 8.380 nan 0.000 0.542 135 E N 0.699 120.894 120.200 -0.008 0.000 2.414 135 E HA -0.116 4.229 4.350 -0.010 0.000 0.263 135 E C 0.436 177.073 176.600 0.061 0.000 1.000 135 E CA 0.156 56.571 56.400 0.026 0.000 0.914 135 E CB 0.673 30.378 29.700 0.007 0.000 0.948 135 E HN 0.600 nan 8.360 nan 0.000 0.444 136 Y N 2.978 123.264 120.300 -0.023 0.000 2.274 136 Y HA -0.203 4.342 4.550 -0.008 0.000 0.290 136 Y C 1.335 177.220 175.900 -0.025 0.000 1.145 136 Y CA 1.850 59.937 58.100 -0.022 0.000 1.203 136 Y CB 0.292 38.729 38.460 -0.037 0.000 0.984 136 Y HN 0.435 nan 8.280 nan 0.000 0.533 137 D N -0.114 120.292 120.400 0.011 0.000 2.363 137 D HA -0.013 4.621 4.640 -0.010 0.000 0.226 137 D C 0.669 176.909 176.300 -0.100 0.000 1.020 137 D CA 0.734 54.694 54.000 -0.067 0.000 0.892 137 D CB -0.256 40.542 40.800 -0.003 0.000 0.900 137 D HN 0.326 nan 8.370 nan 0.000 0.531 138 S N -0.335 115.314 115.700 -0.085 0.000 2.603 138 S HA 0.089 4.553 4.470 -0.010 0.000 0.268 138 S C 1.226 175.800 174.600 -0.043 0.000 1.317 138 S CA -0.797 57.378 58.200 -0.042 0.000 1.012 138 S CB 1.611 64.803 63.200 -0.014 0.000 0.926 138 S HN 0.015 nan 8.310 nan 0.000 0.539 139 L N 1.624 122.845 121.223 -0.004 0.000 2.046 139 L HA 0.033 4.368 4.340 -0.010 0.000 0.208 139 L C 2.110 179.011 176.870 0.051 0.000 1.077 139 L CA 1.550 56.404 54.840 0.023 0.000 0.747 139 L CB -1.007 41.084 42.059 0.052 0.000 0.896 139 L HN 0.875 nan 8.230 nan 0.000 0.432 140 I N -1.371 119.234 120.570 0.057 0.000 2.208 140 I HA -0.246 3.918 4.170 -0.010 0.000 0.245 140 I C 2.263 178.467 176.117 0.145 0.000 1.097 140 I CA 1.387 62.753 61.300 0.110 0.000 1.363 140 I CB -0.273 37.772 38.000 0.074 0.000 1.051 140 I HN 0.087 nan 8.210 nan 0.000 0.413 141 V N 0.999 120.941 119.914 0.046 0.000 2.295 141 V HA -0.269 3.846 4.120 -0.010 0.000 0.246 141 V C 2.605 178.642 176.094 -0.095 0.000 1.049 141 V CA 1.725 64.008 62.300 -0.028 0.000 1.024 141 V CB -0.894 30.849 31.823 -0.133 0.000 0.648 141 V HN 0.340 nan 8.190 nan 0.000 0.447 142 K N 0.374 120.705 120.400 -0.115 0.000 2.103 142 K HA -0.149 4.166 4.320 -0.010 0.000 0.207 142 K C 1.894 178.453 176.600 -0.069 0.000 1.048 142 K CA 1.328 57.543 56.287 -0.121 0.000 0.930 142 K CB -0.870 31.562 32.500 -0.113 0.000 0.716 142 K HN 0.429 nan 8.250 nan 0.000 0.444 143 N N 1.192 119.906 118.700 0.023 0.000 2.120 143 N HA -0.101 4.633 4.740 -0.010 0.000 0.188 143 N C 1.057 176.458 175.510 -0.183 0.000 1.024 143 N CA 0.888 53.971 53.050 0.054 0.000 0.852 143 N CB -0.456 38.161 38.487 0.218 0.000 1.003 143 N HN 0.306 nan 8.380 nan 0.000 0.424 147 V N 1.271 120.856 119.914 -0.549 0.000 2.255 147 V HA -0.167 3.947 4.120 -0.010 0.000 0.247 147 V C 1.548 177.357 176.094 -0.475 0.000 1.051 147 V CA 1.701 63.516 62.300 -0.809 0.000 1.018 147 V CB -0.375 30.711 31.823 -1.229 0.000 0.641 147 V HN 0.095 nan 8.190 nan 0.000 0.445 151 I N 1.148 121.734 120.570 0.026 0.000 2.202 151 I HA -0.224 3.940 4.170 -0.010 0.000 0.242 151 I C 2.178 178.367 176.117 0.119 0.000 1.091 151 I CA 1.705 63.073 61.300 0.114 0.000 1.368 151 I CB -0.060 37.993 38.000 0.088 0.000 1.058 151 I HN 0.289 nan 8.210 nan 0.000 0.410 152 E N 0.390 120.596 120.200 0.009 0.000 2.153 152 E HA -0.191 4.153 4.350 -0.010 0.000 0.194 152 E C 2.194 178.909 176.600 0.191 0.000 0.988 152 E CA 1.105 57.542 56.400 0.060 0.000 0.811 152 E CB -0.115 29.580 29.700 -0.008 0.000 0.746 152 E HN 0.355 nan 8.360 nan 0.000 0.466 153 F N 1.863 121.848 119.950 0.059 0.000 2.095 153 F HA -0.158 4.364 4.527 -0.009 0.000 0.298 153 F C 2.385 178.230 175.800 0.074 0.000 1.104 153 F CA 0.986 59.024 58.000 0.063 0.000 1.232 153 F CB -0.735 38.304 39.000 0.066 0.000 0.987 153 F HN -0.044 nan 8.300 nan 0.000 0.475 154 E N 0.172 120.558 120.200 0.310 0.000 2.110 154 E HA -0.132 4.212 4.350 -0.010 0.000 0.193 154 E C 2.580 179.329 176.600 0.249 0.000 0.988 154 E CA 0.966 57.517 56.400 0.253 0.000 0.804 154 E CB -0.795 29.039 29.700 0.224 0.000 0.745 154 E HN 0.214 nan 8.360 nan 0.000 0.458 155 V N 1.406 121.455 119.914 0.226 0.000 2.358 155 V HA -0.228 3.886 4.120 -0.010 0.000 0.246 155 V C 2.470 178.416 176.094 -0.247 0.000 1.047 155 V CA 1.360 63.693 62.300 0.055 0.000 1.035 155 V CB -0.528 31.362 31.823 0.111 0.000 0.658 155 V HN 0.163 nan 8.190 nan 0.000 0.452 156 L N 0.163 121.303 121.223 -0.139 0.000 2.042 156 L HA -0.183 4.151 4.340 -0.010 0.000 0.210 156 L C 2.395 179.030 176.870 -0.392 0.000 1.076 156 L CA 1.984 56.676 54.840 -0.246 0.000 0.749 156 L CB -0.690 41.373 42.059 0.007 0.000 0.893 156 L HN 0.234 nan 8.230 nan 0.000 0.432 157 K N -0.717 119.556 120.400 -0.212 0.000 2.009 157 K HA -0.141 4.173 4.320 -0.010 0.000 0.210 157 K C 2.079 178.455 176.600 -0.373 0.000 1.049 157 K CA 1.581 57.709 56.287 -0.266 0.000 0.929 157 K CB -0.486 32.009 32.500 -0.008 0.000 0.714 157 K HN 0.463 nan 8.250 nan 0.000 0.440 158 A N 1.623 124.272 122.820 -0.285 0.000 1.969 158 A HA -0.177 4.137 4.320 -0.010 0.000 0.218 158 A C 2.020 179.270 177.584 -0.557 0.000 1.169 158 A CA 1.450 53.260 52.037 -0.378 0.000 0.635 158 A CB -0.342 18.419 19.000 -0.399 0.000 0.810 158 A HN 0.239 nan 8.150 nan 0.000 0.445 159 K N -0.349 119.639 120.400 -0.685 0.000 2.211 159 K HA -0.102 4.213 4.320 -0.010 0.000 0.203 159 K C 0.458 176.702 176.600 -0.594 0.000 1.050 159 K CA 1.348 57.169 56.287 -0.776 0.000 0.945 159 K CB -0.110 31.701 32.500 -1.148 0.000 0.732 159 K HN 0.387 nan 8.250 nan 0.000 0.451 160 N N 1.061 119.370 118.700 -0.652 0.000 2.251 160 N HA 0.000 4.735 4.740 -0.010 0.000 0.217 160 N C 0.910 176.107 175.510 -0.523 0.000 1.124 160 N CA -0.006 52.658 53.050 -0.643 0.000 0.843 160 N CB 0.475 38.322 38.487 -1.067 0.000 1.024 160 N HN 0.071 nan 8.380 nan 0.000 0.501 161 L N 1.530 122.436 121.223 -0.528 0.000 2.051 161 L HA -0.201 4.133 4.340 -0.010 0.000 0.214 161 L C 2.324 178.991 176.870 -0.339 0.000 1.076 161 L CA 1.708 56.182 54.840 -0.610 0.000 0.758 161 L CB -0.525 41.123 42.059 -0.685 0.000 0.890 161 L HN 0.134 nan 8.230 nan 0.000 0.433 162 K N -0.171 120.069 120.400 -0.267 0.000 2.211 162 K HA -0.160 4.154 4.320 -0.010 0.000 0.204 162 K C 1.473 178.054 176.600 -0.032 0.000 1.047 162 K CA 1.439 57.641 56.287 -0.141 0.000 0.935 162 K CB 0.080 32.499 32.500 -0.135 0.000 0.728 162 K HN 0.447 nan 8.250 nan 0.000 0.452 163 R N -1.264 119.107 120.500 -0.214 0.000 2.600 163 R HA 0.149 4.483 4.340 -0.010 0.000 0.392 163 R C -0.078 175.984 176.300 -0.398 0.000 1.032 163 R CA -0.305 55.466 56.100 -0.547 0.000 1.139 163 R CB -0.163 29.829 30.300 -0.513 0.000 1.400 163 R HN -0.113 nan 8.270 nan 0.000 0.566 164 N N 1.616 120.294 118.700 -0.038 0.000 3.245 164 N HA 0.042 4.776 4.740 -0.010 0.000 0.296 164 N C -1.121 174.585 175.510 0.327 0.000 1.254 164 N CA -0.304 52.899 53.050 0.256 0.000 1.190 164 N CB -0.232 38.377 38.487 0.204 0.000 1.460 164 N HN 0.140 nan 8.380 nan 0.000 0.538 165 Y N 0.353 120.842 120.300 0.316 0.000 2.457 165 Y HA 0.113 4.657 4.550 -0.010 0.000 0.341 165 Y C 0.849 176.820 175.900 0.119 0.000 1.240 165 Y CA -0.693 57.409 58.100 0.004 0.000 1.437 165 Y CB 0.298 38.696 38.460 -0.104 0.000 1.328 165 Y HN 0.178 nan 8.280 nan 0.000 0.588 166 L N 3.022 124.375 121.223 0.217 0.000 2.525 166 L HA 0.023 4.357 4.340 -0.010 0.000 0.278 166 L C -0.225 176.729 176.870 0.140 0.000 1.218 166 L CA 0.509 55.447 54.840 0.165 0.000 0.878 166 L CB -0.157 41.959 42.059 0.095 0.000 1.127 166 L HN 0.442 nan 8.230 nan 0.000 0.492 167 I N 5.851 126.499 120.570 0.131 0.000 2.293 167 I HA 0.076 4.240 4.170 -0.010 0.000 0.299 167 I C 0.233 176.379 176.117 0.049 0.000 1.153 167 I CA -0.437 60.917 61.300 0.091 0.000 1.302 167 I CB -0.563 37.488 38.000 0.085 0.000 1.460 167 I HN 0.738 nan 8.210 nan 0.000 0.552 168 N N 3.077 121.793 118.700 0.028 0.000 2.514 168 N HA 0.211 4.945 4.740 -0.010 0.000 0.299 168 N C 0.814 176.320 175.510 -0.007 0.000 1.292 168 N CA -0.726 52.327 53.050 0.004 0.000 0.963 168 N CB 0.146 38.627 38.487 -0.010 0.000 1.124 168 N HN 0.210 nan 8.380 nan 0.000 0.580 169 S N -0.497 115.194 115.700 -0.014 0.000 2.368 169 S HA -0.118 4.346 4.470 -0.010 0.000 0.225 169 S C 1.388 175.976 174.600 -0.020 0.000 1.030 169 S CA 1.053 59.242 58.200 -0.020 0.000 0.999 169 S CB -0.406 62.782 63.200 -0.019 0.000 0.844 169 S HN 0.567 nan 8.310 nan 0.000 0.459 170 E N 0.655 120.845 120.200 -0.017 0.000 2.047 170 E HA -0.073 4.271 4.350 -0.010 0.000 0.191 170 E C 2.215 178.822 176.600 0.011 0.000 0.987 170 E CA 1.075 57.470 56.400 -0.009 0.000 0.799 170 E CB -0.278 29.407 29.700 -0.025 0.000 0.752 170 E HN 0.306 nan 8.360 nan 0.000 0.449 171 V N 1.970 121.892 119.914 0.014 0.000 2.358 171 V HA -0.252 3.862 4.120 -0.010 0.000 0.246 171 V C 2.465 178.580 176.094 0.035 0.000 1.047 171 V CA 1.773 64.118 62.300 0.074 0.000 1.035 171 V CB -0.477 31.401 31.823 0.092 0.000 0.658 171 V HN 0.213 nan 8.190 nan 0.000 0.452 172 K N 0.470 120.855 120.400 -0.026 0.000 2.032 172 K HA -0.226 4.088 4.320 -0.010 0.000 0.209 172 K C 2.204 178.720 176.600 -0.139 0.000 1.048 172 K CA 1.777 58.007 56.287 -0.095 0.000 0.927 172 K CB -0.372 32.084 32.500 -0.073 0.000 0.712 172 K HN 0.422 nan 8.250 nan 0.000 0.441 173 A N 1.534 124.290 122.820 -0.106 0.000 1.902 173 A HA -0.164 4.150 4.320 -0.010 0.000 0.217 173 A C 1.929 179.374 177.584 -0.230 0.000 1.181 173 A CA 1.553 53.474 52.037 -0.193 0.000 0.623 173 A CB -0.354 18.605 19.000 -0.069 0.000 0.818 173 A HN 0.212 nan 8.150 nan 0.000 0.443 174 K N -0.022 120.401 120.400 0.038 0.000 2.026 174 K HA -0.026 4.288 4.320 -0.010 0.000 0.208 174 K C 1.926 178.639 176.600 0.189 0.000 1.048 174 K CA 1.149 57.587 56.287 0.252 0.000 0.929 174 K CB -0.881 31.871 32.500 0.420 0.000 0.713 174 K HN 0.544 nan 8.250 nan 0.000 0.439 175 L N 0.774 121.974 121.223 -0.039 0.000 2.042 175 L HA -0.179 4.155 4.340 -0.010 0.000 0.210 175 L C 2.516 179.208 176.870 -0.296 0.000 1.076 175 L CA 0.939 55.560 54.840 -0.366 0.000 0.749 175 L CB -0.499 41.100 42.059 -0.767 0.000 0.893 175 L HN 0.092 nan 8.230 nan 0.000 0.432 176 L N -1.131 119.910 121.223 -0.303 0.000 2.042 176 L HA -0.268 4.067 4.340 -0.010 0.000 0.210 176 L C 2.506 179.264 176.870 -0.186 0.000 1.076 176 L CA 1.448 56.131 54.840 -0.261 0.000 0.749 176 L CB -0.618 41.255 42.059 -0.309 0.000 0.893 176 L HN 0.331 nan 8.230 nan 0.000 0.432 177 H N -2.349 116.657 119.070 -0.107 0.000 2.353 177 H HA -0.179 4.371 4.556 -0.010 0.000 0.300 177 H C 2.032 177.230 175.328 -0.216 0.000 1.090 177 H CA 1.748 57.684 56.048 -0.186 0.000 1.327 177 H CB -0.045 29.537 29.762 -0.300 0.000 1.383 177 H HN 0.225 nan 8.280 nan 0.000 0.508 178 Y N -0.075 120.291 120.300 0.110 0.000 2.242 178 Y HA -0.163 4.381 4.550 -0.010 0.000 0.291 178 Y C 2.359 178.346 175.900 0.145 0.000 1.137 178 Y CA 0.594 58.745 58.100 0.086 0.000 1.181 178 Y CB -0.330 38.120 38.460 -0.017 0.000 0.989 178 Y HN 0.170 nan 8.280 nan 0.000 0.527 179 L N 0.607 121.982 121.223 0.254 0.000 2.017 179 L HA -0.218 4.116 4.340 -0.010 0.000 0.208 179 L C 1.780 178.764 176.870 0.190 0.000 1.073 179 L CA 1.806 56.805 54.840 0.265 0.000 0.745 179 L CB -0.986 41.202 42.059 0.215 0.000 0.894 179 L HN 0.133 nan 8.230 nan 0.000 0.432 180 N N 0.011 118.787 118.700 0.126 0.000 2.166 180 N HA -0.224 4.510 4.740 -0.010 0.000 0.186 180 N C 1.849 177.443 175.510 0.140 0.000 1.019 180 N CA 1.332 54.449 53.050 0.111 0.000 0.856 180 N CB -0.225 38.311 38.487 0.081 0.000 0.993 180 N HN 0.458 nan 8.380 nan 0.000 0.426 181 K N 0.795 121.292 120.400 0.162 0.000 2.057 181 K HA -0.042 4.272 4.320 -0.010 0.000 0.206 181 K C 2.092 178.886 176.600 0.323 0.000 1.050 181 K CA 0.617 57.031 56.287 0.211 0.000 0.935 181 K CB -0.137 32.486 32.500 0.205 0.000 0.715 181 K HN 0.056 nan 8.250 nan 0.000 0.439 182 L N 0.519 121.950 121.223 0.348 0.000 2.056 182 L HA -0.154 4.180 4.340 -0.010 0.000 0.207 182 L C 1.963 178.992 176.870 0.264 0.000 1.078 182 L CA 1.082 56.163 54.840 0.403 0.000 0.749 182 L CB -0.112 42.171 42.059 0.374 0.000 0.901 182 L HN -0.029 nan 8.230 nan 0.000 0.433 183 V N -0.188 119.848 119.914 0.204 0.000 2.407 183 V HA -0.255 3.859 4.120 -0.010 0.000 0.248 183 V C 1.705 177.874 176.094 0.125 0.000 1.055 183 V CA 1.923 64.316 62.300 0.155 0.000 1.049 183 V CB -0.663 31.236 31.823 0.126 0.000 0.662 183 V HN 0.491 nan 8.190 nan 0.000 0.455 184 D N 0.176 120.649 120.400 0.122 0.000 2.349 184 D HA 0.167 4.801 4.640 -0.010 0.000 0.224 184 D C 0.917 177.255 176.300 0.063 0.000 1.029 184 D CA 0.595 54.647 54.000 0.086 0.000 0.879 184 D CB -0.055 40.793 40.800 0.080 0.000 0.906 184 D HN 0.454 nan 8.370 nan 0.000 0.528 185 A N 0.945 123.807 122.820 0.069 0.000 2.477 185 A HA 0.406 4.720 4.320 -0.010 0.000 0.246 185 A C 0.897 178.441 177.584 -0.067 0.000 1.078 185 A CA -0.099 51.915 52.037 -0.038 0.000 0.770 185 A CB 0.169 19.071 19.000 -0.162 0.000 1.011 185 A HN 0.163 nan 8.150 nan 0.000 0.494 186 T N -0.640 113.855 114.554 -0.099 0.000 2.949 186 T HA 0.477 4.822 4.350 -0.010 0.000 0.287 186 T C 0.786 175.415 174.700 -0.118 0.000 1.034 186 T CA -0.068 61.987 62.100 -0.075 0.000 1.018 186 T CB 1.320 70.160 68.868 -0.047 0.000 1.135 186 T HN 0.561 nan 8.240 nan 0.000 0.532 187 E N 0.580 120.732 120.200 -0.081 0.000 2.085 187 E HA -0.147 4.197 4.350 -0.010 0.000 0.194 187 E C 2.020 178.562 176.600 -0.098 0.000 0.994 187 E CA 1.632 57.980 56.400 -0.086 0.000 0.801 187 E CB -0.187 29.485 29.700 -0.046 0.000 0.743 187 E HN 0.730 nan 8.360 nan 0.000 0.453 188 K N 0.258 120.613 120.400 -0.075 0.000 2.026 188 K HA -0.194 4.120 4.320 -0.010 0.000 0.208 188 K C 2.072 178.617 176.600 -0.091 0.000 1.048 188 K CA 1.633 57.880 56.287 -0.067 0.000 0.929 188 K CB -0.037 32.437 32.500 -0.043 0.000 0.713 188 K HN -0.015 nan 8.250 nan 0.000 0.439 189 K N 0.380 120.712 120.400 -0.113 0.000 2.026 189 K HA -0.109 4.205 4.320 -0.010 0.000 0.208 189 K C 2.149 178.605 176.600 -0.241 0.000 1.048 189 K CA 1.668 57.875 56.287 -0.134 0.000 0.929 189 K CB -0.138 32.289 32.500 -0.122 0.000 0.713 189 K HN 0.185 nan 8.250 nan 0.000 0.439 190 I N 1.487 121.824 120.570 -0.388 0.000 2.226 190 I HA -0.293 3.871 4.170 -0.010 0.000 0.245 190 I C 1.991 177.959 176.117 -0.250 0.000 1.100 190 I CA 1.077 62.057 61.300 -0.533 0.000 1.374 190 I CB -0.307 37.370 38.000 -0.539 0.000 1.057 190 I HN 0.240 nan 8.210 nan 0.000 0.413 191 N N 0.474 119.074 118.700 -0.168 0.000 2.188 191 N HA -0.247 4.487 4.740 -0.010 0.000 0.184 191 N C 1.870 177.326 175.510 -0.090 0.000 1.018 191 N CA 1.178 54.166 53.050 -0.104 0.000 0.858 191 N CB -0.189 38.254 38.487 -0.073 0.000 0.989 191 N HN 0.500 nan 8.380 nan 0.000 0.426 192 Q N 1.071 120.819 119.800 -0.087 0.000 2.096 192 Q HA -0.123 4.211 4.340 -0.010 0.000 0.204 192 Q C 1.953 177.910 176.000 -0.072 0.000 0.982 192 Q CA 1.802 57.570 55.803 -0.058 0.000 0.850 192 Q CB -0.047 28.668 28.738 -0.039 0.000 0.901 192 Q HN 0.318 nan 8.270 nan 0.000 0.422 193 A N 0.566 123.315 122.820 -0.118 0.000 1.873 193 A HA -0.100 4.214 4.320 -0.010 0.000 0.215 193 A C 2.024 179.386 177.584 -0.369 0.000 1.186 193 A CA 1.249 53.141 52.037 -0.242 0.000 0.616 193 A CB -0.546 18.312 19.000 -0.237 0.000 0.823 193 A HN 0.457 nan 8.150 nan 0.000 0.442 194 L N -1.453 119.616 121.223 -0.257 0.000 2.209 194 L HA 0.076 4.410 4.340 -0.010 0.000 0.207 194 L C 2.001 178.830 176.870 -0.068 0.000 1.094 194 L CA 0.720 55.458 54.840 -0.170 0.000 0.790 194 L CB -0.209 41.799 42.059 -0.084 0.000 0.932 194 L HN 0.317 nan 8.230 nan 0.000 0.447 195 L N -1.637 119.551 121.223 -0.058 0.000 2.701 195 L HA 0.324 4.658 4.340 -0.010 0.000 0.238 195 L C 1.418 178.280 176.870 -0.014 0.000 1.106 195 L CA 0.298 55.123 54.840 -0.025 0.000 0.898 195 L CB 0.203 42.248 42.059 -0.023 0.000 1.188 195 L HN 0.339 nan 8.230 nan 0.000 0.508 196 G N 1.209 109.998 108.800 -0.019 0.000 2.574 196 G HA2 -0.446 3.508 3.960 -0.010 0.000 0.286 196 G HA3 -0.446 3.508 3.960 -0.010 0.000 0.286 196 G C 0.981 175.880 174.900 -0.003 0.000 1.212 196 G CA 0.510 45.608 45.100 -0.003 0.000 0.979 196 G HN 0.316 nan 8.290 nan 0.000 0.557 197 A N -0.944 121.879 122.820 0.004 0.000 2.131 197 A HA 0.205 4.519 4.320 -0.010 0.000 0.220 197 A C 2.521 180.105 177.584 0.000 0.000 1.158 197 A CA 2.757 54.796 52.037 0.003 0.000 0.665 197 A CB -0.471 18.533 19.000 0.007 0.000 0.795 197 A HN 1.342 nan 8.150 nan 0.000 0.460 198 S N -0.246 115.453 115.700 -0.001 0.000 2.603 198 S HA 0.084 4.549 4.470 -0.010 0.000 0.220 198 S C 0.989 175.585 174.600 -0.007 0.000 0.967 198 S CA 0.405 58.603 58.200 -0.002 0.000 0.920 198 S CB -0.303 62.897 63.200 0.001 0.000 0.773 198 S HN 0.592 nan 8.310 nan 0.000 0.529 199 S N 3.095 118.788 115.700 -0.012 0.000 2.549 199 S HA 0.175 4.639 4.470 -0.010 0.000 0.286 199 S C -2.489 172.102 174.600 -0.015 0.000 1.314 199 S CA -1.314 56.875 58.200 -0.018 0.000 1.062 199 S CB 0.150 63.334 63.200 -0.026 0.000 0.865 199 S HN 0.036 nan 8.310 nan 0.000 0.498 200 P HA 0.203 nan 4.420 nan 0.000 0.268 200 P C -0.584 176.708 177.300 -0.013 0.000 1.208 200 P CA -0.227 62.865 63.100 -0.012 0.000 0.777 200 P CB 0.382 32.074 31.700 -0.013 0.000 0.875 201 K N 1.322 121.716 120.400 -0.010 0.000 2.090 201 K HA 0.220 4.534 4.320 -0.010 0.000 0.250 201 K C 0.401 176.995 176.600 -0.010 0.000 1.004 201 K CA -0.209 56.073 56.287 -0.009 0.000 0.919 201 K CB -0.374 32.122 32.500 -0.006 0.000 1.045 201 K HN 0.399 nan 8.250 nan 0.000 0.471 202 N N -0.153 118.542 118.700 -0.009 0.000 2.696 202 N HA -0.253 4.481 4.740 -0.010 0.000 0.249 202 N C -0.929 174.574 175.510 -0.011 0.000 1.090 202 N CA -0.031 53.014 53.050 -0.009 0.000 0.716 202 N CB -1.368 37.115 38.487 -0.006 0.000 1.020 202 N HN 0.279 nan 8.380 nan 0.000 0.548 203 L N 0.383 121.597 121.223 -0.015 0.000 2.467 203 L HA 0.089 4.423 4.340 -0.010 0.000 0.270 203 L C 0.996 177.855 176.870 -0.018 0.000 1.205 203 L CA -0.120 54.709 54.840 -0.018 0.000 0.828 203 L CB 0.286 42.329 42.059 -0.027 0.000 1.101 203 L HN 0.165 nan 8.230 nan 0.000 0.479 204 D N 0.508 120.898 120.400 -0.016 0.000 2.455 204 D HA -0.045 4.590 4.640 -0.010 0.000 0.241 204 D C -0.204 176.084 176.300 -0.019 0.000 1.138 204 D CA 0.202 54.194 54.000 -0.013 0.000 0.877 204 D CB 0.698 41.493 40.800 -0.009 0.000 1.187 204 D HN 0.451 nan 8.370 nan 0.000 0.451 205 D N 2.380 122.771 120.400 -0.014 0.000 2.804 205 D HA 0.172 4.806 4.640 -0.010 0.000 0.308 205 D C 0.152 176.447 176.300 -0.008 0.000 1.371 205 D CA -0.163 53.827 54.000 -0.016 0.000 0.823 205 D CB 0.234 41.025 40.800 -0.015 0.000 1.126 205 D HN 0.252 nan 8.370 nan 0.000 0.467 206 K N -0.975 119.423 120.400 -0.005 0.000 2.509 206 K HA 0.201 4.515 4.320 -0.010 0.000 0.205 206 K C 0.145 176.748 176.600 0.005 0.000 1.336 206 K CA 0.102 56.389 56.287 0.001 0.000 0.912 206 K CB 0.871 33.373 32.500 0.002 0.000 1.568 206 K HN -0.095 nan 8.250 nan 0.000 0.475 207 V N 4.564 124.481 119.914 0.006 0.000 2.521 207 V HA 0.022 4.136 4.120 -0.010 0.000 0.286 207 V C 0.140 176.244 176.094 0.017 0.000 1.034 207 V CA 0.201 62.508 62.300 0.013 0.000 1.045 207 V CB 0.434 32.264 31.823 0.013 0.000 0.974 207 V HN 0.163 nan 8.190 nan 0.000 0.480 208 K N 4.509 124.927 120.400 0.030 0.000 2.297 208 K HA 0.248 4.562 4.320 -0.010 0.000 0.286 208 K C 0.477 177.118 176.600 0.069 0.000 1.053 208 K CA -0.589 55.725 56.287 0.044 0.000 0.940 208 K CB 1.050 33.584 32.500 0.057 0.000 1.019 208 K HN 0.374 nan 8.250 nan 0.000 0.475 209 L N 2.337 123.600 121.223 0.067 0.000 2.265 209 L HA -0.191 4.143 4.340 -0.010 0.000 0.215 209 L C 2.226 179.247 176.870 0.252 0.000 1.117 209 L CA 1.537 56.448 54.840 0.118 0.000 0.782 209 L CB -0.565 41.529 42.059 0.057 0.000 0.914 209 L HN 0.740 nan 8.230 nan 0.000 0.441 210 S N -1.742 114.092 115.700 0.225 0.000 2.474 210 S HA -0.173 4.292 4.470 -0.010 0.000 0.235 210 S C 1.869 176.662 174.600 0.321 0.000 0.997 210 S CA 0.635 59.039 58.200 0.341 0.000 0.949 210 S CB -0.347 62.988 63.200 0.224 0.000 0.766 210 S HN 0.465 nan 8.310 nan 0.000 0.517 211 E N 2.836 123.141 120.200 0.176 0.000 2.065 211 E HA -0.137 4.207 4.350 -0.010 0.000 0.201 211 E C -0.679 175.922 176.600 0.002 0.000 1.016 211 E CA 1.836 58.282 56.400 0.077 0.000 0.818 211 E CB -1.186 28.535 29.700 0.037 0.000 0.749 211 E HN 0.554 nan 8.360 nan 0.000 0.453 212 P HA 0.024 nan 4.420 nan 0.000 0.245 212 P C 0.005 177.019 177.300 -0.477 0.000 1.212 212 P CA 0.412 63.309 63.100 -0.339 0.000 0.774 212 P CB -0.228 31.177 31.700 -0.492 0.000 0.999 216 L N 1.136 122.333 121.223 -0.045 0.000 2.485 216 L HA 0.146 4.480 4.340 -0.010 0.000 0.275 216 L C 1.041 177.840 176.870 -0.118 0.000 1.207 216 L CA -0.276 54.520 54.840 -0.073 0.000 0.855 216 L CB 0.447 42.539 42.059 0.054 0.000 1.114 216 L HN 0.328 nan 8.230 nan 0.000 0.485 217 V N 3.205 122.948 119.914 -0.285 0.000 2.963 217 V HA -0.054 4.060 4.120 -0.010 0.000 0.306 217 V C 0.460 176.529 176.094 -0.041 0.000 1.077 217 V CA -0.123 62.027 62.300 -0.250 0.000 1.124 217 V CB 1.306 32.835 31.823 -0.490 0.000 0.987 217 V HN 0.786 nan 8.190 nan 0.000 0.487 218 D N 4.641 125.021 120.400 -0.033 0.000 2.383 218 D HA 0.039 4.674 4.640 -0.010 0.000 0.252 218 D C 1.130 177.456 176.300 0.044 0.000 1.166 218 D CA -0.119 53.877 54.000 -0.007 0.000 0.879 218 D CB 1.123 41.910 40.800 -0.022 0.000 1.164 218 D HN 0.768 nan 8.370 nan 0.000 0.462 219 K N 3.167 123.542 120.400 -0.041 0.000 2.280 219 K HA -0.147 4.167 4.320 -0.010 0.000 0.202 219 K C 0.687 177.285 176.600 -0.004 0.000 1.047 219 K CA 1.007 57.231 56.287 -0.106 0.000 0.942 219 K CB 0.282 32.487 32.500 -0.492 0.000 0.739 219 K HN 0.375 nan 8.250 nan 0.000 0.457 220 D N 1.263 121.655 120.400 -0.015 0.000 2.271 220 D HA -0.045 4.589 4.640 -0.010 0.000 0.206 220 D C 1.557 177.873 176.300 0.027 0.000 0.967 220 D CA 0.717 54.719 54.000 0.004 0.000 0.867 220 D CB 0.286 41.079 40.800 -0.011 0.000 0.960 220 D HN 0.419 nan 8.370 nan 0.000 0.509 221 E N 0.070 120.287 120.200 0.028 0.000 2.158 221 E HA -0.050 4.294 4.350 -0.010 0.000 0.191 221 E C 0.605 177.241 176.600 0.059 0.000 0.982 221 E CA 0.398 56.818 56.400 0.034 0.000 0.823 221 E CB 0.616 30.325 29.700 0.015 0.000 0.766 221 E HN 0.038 nan 8.360 nan 0.000 0.468 222 L N 1.512 122.785 121.223 0.083 0.000 2.625 222 L HA 0.203 4.537 4.340 -0.010 0.000 0.255 222 L C -2.150 174.842 176.870 0.203 0.000 1.493 222 L CA -1.692 53.220 54.840 0.119 0.000 0.796 222 L CB 1.339 43.426 42.059 0.048 0.000 1.064 222 L HN -0.200 nan 8.230 nan 0.000 0.516 223 P HA -0.211 nan 4.420 nan 0.000 0.218 223 P C 1.010 178.456 177.300 0.243 0.000 1.148 223 P CA 1.280 64.512 63.100 0.219 0.000 0.822 223 P CB 0.205 31.984 31.700 0.132 0.000 0.784 224 E N -0.270 120.055 120.200 0.207 0.000 2.204 224 E HA -0.237 4.107 4.350 -0.010 0.000 0.195 224 E C 2.051 178.769 176.600 0.197 0.000 0.990 224 E CA 0.952 57.477 56.400 0.208 0.000 0.821 224 E CB -1.470 28.368 29.700 0.229 0.000 0.750 224 E HN 0.283 nan 8.360 nan 0.000 0.477 225 Y N 1.069 121.333 120.300 -0.060 0.000 2.165 225 Y HA -0.283 4.261 4.550 -0.010 0.000 0.286 225 Y C 1.721 177.340 175.900 -0.469 0.000 1.155 225 Y CA 2.053 59.826 58.100 -0.546 0.000 1.164 225 Y CB -0.388 37.512 38.460 -0.934 0.000 0.978 225 Y HN -0.051 nan 8.280 nan 0.000 0.513 226 Y N -0.049 120.287 120.300 0.061 0.000 2.516 226 Y HA -0.035 4.509 4.550 -0.009 0.000 0.291 226 Y C 2.113 178.016 175.900 0.006 0.000 1.131 226 Y CA 1.066 59.187 58.100 0.034 0.000 1.281 226 Y CB -0.194 38.322 38.460 0.093 0.000 1.013 226 Y HN 0.217 nan 8.280 nan 0.000 0.554 227 E N -0.194 120.072 120.200 0.111 0.000 2.216 227 E HA -0.061 4.283 4.350 -0.010 0.000 0.192 227 E C 1.621 178.216 176.600 -0.009 0.000 0.988 227 E CA 0.871 57.333 56.400 0.104 0.000 0.834 227 E CB 0.076 29.845 29.700 0.115 0.000 0.772 227 E HN 0.504 nan 8.360 nan 0.000 0.479 228 I N 0.015 120.485 120.570 -0.167 0.000 2.685 228 I HA -0.034 4.130 4.170 -0.010 0.000 0.251 228 I C 0.488 176.204 176.117 -0.669 0.000 1.102 228 I CA 0.179 61.301 61.300 -0.296 0.000 1.442 228 I CB 0.723 38.682 38.000 -0.068 0.000 1.194 228 I HN -0.191 nan 8.210 nan 0.000 0.448 229 V N 2.917 122.436 119.914 -0.659 0.000 2.372 229 V HA 0.051 4.165 4.120 -0.010 0.000 0.261 229 V C 0.965 176.802 176.094 -0.429 0.000 1.055 229 V CA -0.151 61.766 62.300 -0.638 0.000 0.930 229 V CB 0.154 31.419 31.823 -0.930 0.000 1.031 229 V HN 0.311 nan 8.190 nan 0.000 0.479 230 H N 1.913 120.946 119.070 -0.062 0.000 2.512 230 H HA 0.099 4.649 4.556 -0.010 0.000 0.279 230 H C 1.242 176.623 175.328 0.088 0.000 0.999 230 H CA 0.624 56.694 56.048 0.037 0.000 1.283 230 H CB 0.680 30.482 29.762 0.066 0.000 1.421 230 H HN 0.550 nan 8.280 nan 0.000 0.554 231 S N 1.632 117.415 115.700 0.137 0.000 2.060 231 S HA 0.314 4.778 4.470 -0.010 0.000 0.156 231 S C -2.504 172.159 174.600 0.106 0.000 1.690 231 S CA -1.303 56.991 58.200 0.157 0.000 1.238 231 S CB 0.205 63.515 63.200 0.184 0.000 1.150 231 S HN -0.010 nan 8.310 nan 0.000 0.437 235 L N 1.073 122.281 121.223 -0.025 0.000 2.141 235 L HA -0.119 4.215 4.340 -0.010 0.000 0.209 235 L C 2.803 179.685 176.870 0.020 0.000 1.094 235 L CA 1.997 56.819 54.840 -0.030 0.000 0.763 235 L CB -0.319 41.748 42.059 0.012 0.000 0.908 235 L HN 0.973 nan 8.230 nan 0.000 0.437 236 S N 0.097 115.813 115.700 0.028 0.000 2.399 236 S HA -0.148 4.316 4.470 -0.010 0.000 0.231 236 S C 1.870 176.489 174.600 0.032 0.000 1.022 236 S CA 0.941 59.160 58.200 0.031 0.000 0.983 236 S CB -0.536 62.677 63.200 0.022 0.000 0.803 236 S HN 0.380 nan 8.310 nan 0.000 0.480 237 I N 1.237 121.824 120.570 0.029 0.000 2.277 237 I HA -0.078 4.086 4.170 -0.010 0.000 0.243 237 I C 2.455 178.612 176.117 0.068 0.000 1.094 237 I CA 0.752 62.072 61.300 0.033 0.000 1.393 237 I CB -0.418 37.600 38.000 0.029 0.000 1.078 237 I HN 0.184 nan 8.210 nan 0.000 0.417 238 V N 1.248 121.218 119.914 0.092 0.000 2.332 238 V HA -0.340 3.774 4.120 -0.010 0.000 0.248 238 V C 2.525 178.784 176.094 0.275 0.000 1.055 238 V CA 2.153 64.586 62.300 0.221 0.000 1.038 238 V CB -0.794 31.076 31.823 0.078 0.000 0.651 238 V HN 0.432 nan 8.190 nan 0.000 0.450 239 K N 0.048 120.545 120.400 0.160 0.000 2.057 239 K HA -0.287 4.027 4.320 -0.010 0.000 0.207 239 K C 2.324 178.971 176.600 0.079 0.000 1.049 239 K CA 2.078 58.442 56.287 0.128 0.000 0.931 239 K CB -0.176 32.370 32.500 0.078 0.000 0.714 239 K HN 0.558 nan 8.250 nan 0.000 0.440 240 Q N 0.408 120.238 119.800 0.049 0.000 2.084 240 Q HA -0.186 4.149 4.340 -0.010 0.000 0.202 240 Q C 1.689 177.676 176.000 -0.022 0.000 0.978 240 Q CA 1.825 57.633 55.803 0.009 0.000 0.844 240 Q CB -0.041 28.696 28.738 -0.003 0.000 0.898 240 Q HN 0.333 nan 8.270 nan 0.000 0.426 241 N N 0.554 119.230 118.700 -0.040 0.000 2.061 241 N HA -0.194 4.540 4.740 -0.010 0.000 0.193 241 N C 1.678 177.086 175.510 -0.171 0.000 1.030 241 N CA 1.277 54.193 53.050 -0.223 0.000 0.856 241 N CB -0.501 37.670 38.487 -0.527 0.000 1.023 241 N HN 0.256 nan 8.380 nan 0.000 0.424 242 L N 1.855 123.142 121.223 0.107 0.000 2.017 242 L HA -0.115 4.219 4.340 -0.010 0.000 0.208 242 L C 1.912 178.782 176.870 -0.000 0.000 1.073 242 L CA 1.688 56.614 54.840 0.142 0.000 0.745 242 L CB -0.649 41.476 42.059 0.111 0.000 0.894 242 L HN 0.176 nan 8.230 nan 0.000 0.432 243 E N -0.372 119.818 120.200 -0.015 0.000 2.085 243 E HA -0.215 4.130 4.350 -0.010 0.000 0.194 243 E C 2.046 178.621 176.600 -0.040 0.000 0.994 243 E CA 1.818 58.196 56.400 -0.037 0.000 0.801 243 E CB -0.289 29.394 29.700 -0.029 0.000 0.743 243 E HN 0.764 nan 8.360 nan 0.000 0.453 244 I N -4.023 116.518 120.570 -0.047 0.000 3.793 244 I HA 0.325 4.489 4.170 -0.010 0.000 0.315 244 I C 1.124 177.209 176.117 -0.054 0.000 1.275 244 I CA 0.586 61.856 61.300 -0.050 0.000 1.214 244 I CB 0.422 38.390 38.000 -0.053 0.000 1.018 244 I HN 0.132 nan 8.210 nan 0.000 0.439 245 G N 1.647 110.414 108.800 -0.056 0.000 2.131 245 G HA2 -0.211 3.743 3.960 -0.010 0.000 0.223 245 G HA3 -0.211 3.743 3.960 -0.010 0.000 0.223 245 G C 0.664 175.525 174.900 -0.064 0.000 0.990 245 G CA 0.207 45.284 45.100 -0.040 0.000 0.671 245 G HN 0.402 nan 8.290 nan 0.000 0.521 246 Q N -1.037 118.669 119.800 -0.155 0.000 2.369 246 Q HA 0.057 4.391 4.340 -0.010 0.000 0.206 246 Q C 0.229 176.087 176.000 -0.236 0.000 0.963 246 Q CA 0.802 56.465 55.803 -0.234 0.000 0.894 246 Q CB 0.104 28.623 28.738 -0.366 0.000 0.965 246 Q HN 0.675 nan 8.270 nan 0.000 0.475 247 Y N -0.120 120.209 120.300 0.049 0.000 2.350 247 Y HA 0.117 4.662 4.550 -0.010 0.000 0.340 247 Y C 1.401 177.345 175.900 0.074 0.000 1.006 247 Y CA -0.666 57.481 58.100 0.079 0.000 1.166 247 Y CB 1.342 39.873 38.460 0.119 0.000 1.168 247 Y HN -0.133 nan 8.280 nan 0.000 0.502 248 S N 2.916 118.761 115.700 0.242 0.000 2.362 248 S HA 0.069 4.533 4.470 -0.010 0.000 0.221 248 S C 0.441 175.163 174.600 0.204 0.000 1.032 248 S CA 0.941 59.246 58.200 0.175 0.000 0.973 248 S CB 0.073 63.361 63.200 0.146 0.000 0.849 248 S HN 0.643 nan 8.310 nan 0.000 0.465 249 K N -0.330 120.222 120.400 0.254 0.000 2.400 249 K HA 0.459 4.773 4.320 -0.010 0.000 0.246 249 K C 0.716 177.474 176.600 0.263 0.000 0.995 249 K CA -0.566 55.888 56.287 0.279 0.000 0.840 249 K CB 1.248 33.958 32.500 0.349 0.000 1.293 249 K HN 0.017 nan 8.250 nan 0.000 0.445 250 I N 0.597 121.334 120.570 0.279 0.000 2.151 250 I HA -0.325 3.839 4.170 -0.010 0.000 0.243 250 I C 1.523 177.695 176.117 0.091 0.000 1.080 250 I CA 1.807 63.222 61.300 0.191 0.000 1.339 250 I CB -0.149 38.012 38.000 0.268 0.000 1.039 250 I HN 0.585 nan 8.210 nan 0.000 0.409 251 Y N 0.893 121.283 120.300 0.151 0.000 2.509 251 Y HA -0.181 4.363 4.550 -0.010 0.000 0.293 251 Y C 2.204 178.100 175.900 -0.007 0.000 1.133 251 Y CA 0.874 59.013 58.100 0.065 0.000 1.283 251 Y CB -0.396 38.094 38.460 0.050 0.000 1.001 251 Y HN 0.234 nan 8.280 nan 0.000 0.555 252 D N -0.424 120.068 120.400 0.152 0.000 2.117 252 D HA -0.222 4.413 4.640 -0.010 0.000 0.197 252 D C 1.980 178.109 176.300 -0.285 0.000 0.987 252 D CA 1.275 55.324 54.000 0.081 0.000 0.829 252 D CB -0.633 40.330 40.800 0.271 0.000 0.961 252 D HN 0.352 nan 8.370 nan 0.000 0.460 253 F N 1.541 121.132 119.950 -0.597 0.000 2.113 253 F HA -0.076 4.445 4.527 -0.009 0.000 0.297 253 F C 2.198 177.663 175.800 -0.558 0.000 1.103 253 F CA 0.968 58.372 58.000 -0.994 0.000 1.248 253 F CB -0.352 38.276 39.000 -0.620 0.000 0.999 253 F HN -0.172 nan 8.300 nan 0.000 0.475 254 I N 0.140 120.405 120.570 -0.508 0.000 2.226 254 I HA -0.310 3.854 4.170 -0.010 0.000 0.245 254 I C 2.240 178.080 176.117 -0.462 0.000 1.100 254 I CA 0.772 61.797 61.300 -0.458 0.000 1.374 254 I CB -0.446 37.292 38.000 -0.437 0.000 1.057 254 I HN 0.174 nan 8.210 nan 0.000 0.413 255 I N 0.229 120.537 120.570 -0.437 0.000 2.315 255 I HA -0.157 4.007 4.170 -0.010 0.000 0.248 255 I C 1.125 176.859 176.117 -0.639 0.000 1.117 255 I CA 1.135 62.052 61.300 -0.638 0.000 1.404 255 I CB -1.311 36.362 38.000 -0.544 0.000 1.071 255 I HN 0.153 nan 8.210 nan 0.000 0.419 259 L N 1.047 122.176 121.223 -0.156 0.000 2.042 259 L HA -0.092 4.242 4.340 -0.010 0.000 0.210 259 L C 2.284 179.085 176.870 -0.115 0.000 1.076 259 L CA 2.047 56.908 54.840 0.035 0.000 0.749 259 L CB -0.391 41.664 42.059 -0.006 0.000 0.893 259 L HN 0.076 nan 8.230 nan 0.000 0.432 260 V N -0.307 119.386 119.914 -0.367 0.000 2.252 260 V HA -0.337 3.777 4.120 -0.010 0.000 0.249 260 V C 2.319 178.190 176.094 -0.372 0.000 1.056 260 V CA 2.413 64.440 62.300 -0.456 0.000 1.022 260 V CB -0.853 30.468 31.823 -0.837 0.000 0.641 260 V HN 0.379 nan 8.190 nan 0.000 0.445 261 F N -0.532 119.281 119.950 -0.229 0.000 2.234 261 F HA -0.026 4.494 4.527 -0.010 0.000 0.296 261 F C 2.563 178.168 175.800 -0.325 0.000 1.089 261 F CA 0.645 58.426 58.000 -0.365 0.000 1.343 261 F CB -0.950 37.793 39.000 -0.428 0.000 1.040 261 F HN 0.094 nan 8.300 nan 0.000 0.498 262 Q N 0.538 120.339 119.800 0.001 0.000 2.119 262 Q HA -0.126 4.208 4.340 -0.010 0.000 0.201 262 Q C 1.773 177.785 176.000 0.020 0.000 0.972 262 Q CA 1.144 56.966 55.803 0.033 0.000 0.847 262 Q CB -1.024 27.792 28.738 0.130 0.000 0.903 262 Q HN 0.572 nan 8.270 nan 0.000 0.433 263 N N 0.519 119.231 118.700 0.020 0.000 2.205 263 N HA -0.140 4.594 4.740 -0.010 0.000 0.186 263 N C 1.654 177.225 175.510 0.102 0.000 1.015 263 N CA 0.859 53.926 53.050 0.029 0.000 0.862 263 N CB -0.022 38.479 38.487 0.022 0.000 0.986 263 N HN 0.219 nan 8.380 nan 0.000 0.429 264 A N 0.786 123.681 122.820 0.126 0.000 1.969 264 A HA -0.146 4.168 4.320 -0.010 0.000 0.218 264 A C 1.517 179.202 177.584 0.168 0.000 1.169 264 A CA 1.186 53.355 52.037 0.219 0.000 0.635 264 A CB -0.476 18.735 19.000 0.351 0.000 0.810 264 A HN 0.308 nan 8.150 nan 0.000 0.445 265 H N -0.302 118.767 119.070 -0.002 0.000 2.462 265 H HA 0.007 4.558 4.556 -0.009 0.000 0.292 265 H C 1.954 177.367 175.328 0.141 0.000 1.049 265 H CA 0.989 56.960 56.048 -0.128 0.000 1.334 265 H CB -0.100 29.504 29.762 -0.263 0.000 1.404 265 H HN 0.381 nan 8.280 nan 0.000 0.544 266 I N -0.445 120.243 120.570 0.197 0.000 2.162 266 I HA -0.215 3.949 4.170 -0.010 0.000 0.238 266 I C 2.311 178.493 176.117 0.108 0.000 1.076 266 I CA 0.903 62.260 61.300 0.095 0.000 1.353 266 I CB -1.300 36.697 38.000 -0.005 0.000 1.063 266 I HN 0.075 nan 8.210 nan 0.000 0.408 267 F N 1.932 121.877 119.950 -0.008 0.000 2.206 267 F HA 0.001 4.525 4.527 -0.006 0.000 0.298 267 F C 1.346 177.210 175.800 0.106 0.000 1.090 267 F CA 0.772 58.760 58.000 -0.019 0.000 1.323 267 F CB -0.040 38.930 39.000 -0.050 0.000 1.028 267 F HN 0.075 nan 8.300 nan 0.000 0.492 268 N N 0.919 119.737 118.700 0.195 0.000 2.489 268 N HA 0.062 4.796 4.740 -0.010 0.000 0.284 268 N C -1.215 174.444 175.510 0.248 0.000 1.158 268 N CA -0.447 52.706 53.050 0.170 0.000 0.965 268 N CB 0.964 39.661 38.487 0.349 0.000 1.195 268 N HN 0.057 nan 8.380 nan 0.000 0.506 269 D N 0.304 120.765 120.400 0.102 0.000 2.372 269 D HA 0.123 4.757 4.640 -0.010 0.000 0.243 269 D C -1.519 174.636 176.300 -0.242 0.000 1.121 269 D CA -1.426 52.579 54.000 0.008 0.000 0.898 269 D CB 1.135 41.905 40.800 -0.051 0.000 1.202 269 D HN 0.204 nan 8.370 nan 0.000 0.428 270 P HA -0.129 nan 4.420 nan 0.000 0.221 270 P C 0.851 177.796 177.300 -0.591 0.000 1.145 270 P CA 0.984 63.279 63.100 -1.342 0.000 0.795 270 P CB 0.057 31.184 31.700 -0.956 0.000 0.775 271 S N -1.594 113.919 115.700 -0.310 0.000 2.522 271 S HA 0.162 4.626 4.470 -0.010 0.000 0.227 271 S C 1.100 175.668 174.600 -0.052 0.000 0.986 271 S CA -0.002 58.108 58.200 -0.150 0.000 0.929 271 S CB -0.906 62.221 63.200 -0.122 0.000 0.769 271 S HN 0.095 nan 8.310 nan 0.000 0.529 272 A N 1.554 124.368 122.820 -0.010 0.000 2.425 272 A HA 0.554 4.868 4.320 -0.010 0.000 0.249 272 A C 1.263 178.931 177.584 0.140 0.000 1.084 272 A CA -0.516 51.570 52.037 0.081 0.000 0.781 272 A CB 0.033 19.112 19.000 0.132 0.000 1.019 272 A HN 0.431 nan 8.150 nan 0.000 0.490 273 L N 2.196 123.487 121.223 0.112 0.000 2.083 273 L HA -0.173 4.161 4.340 -0.010 0.000 0.209 273 L C 2.350 179.326 176.870 0.178 0.000 1.083 273 L CA 1.645 56.558 54.840 0.122 0.000 0.752 273 L CB -0.494 41.613 42.059 0.079 0.000 0.899 273 L HN 0.921 nan 8.230 nan 0.000 0.433 274 I N -1.096 119.581 120.570 0.178 0.000 2.361 274 I HA -0.376 3.788 4.170 -0.010 0.000 0.251 274 I C 2.518 178.844 176.117 0.347 0.000 1.133 274 I CA 1.280 62.705 61.300 0.208 0.000 1.413 274 I CB -0.029 38.031 38.000 0.099 0.000 1.073 274 I HN 0.174 nan 8.210 nan 0.000 0.424 275 Y N 1.568 122.005 120.300 0.227 0.000 2.145 275 Y HA -0.337 4.210 4.550 -0.005 0.000 0.286 275 Y C 2.590 178.666 175.900 0.294 0.000 1.145 275 Y CA 2.259 60.541 58.100 0.303 0.000 1.148 275 Y CB -0.144 38.464 38.460 0.247 0.000 0.981 275 Y HN 0.071 nan 8.280 nan 0.000 0.507 276 K N 0.018 120.681 120.400 0.439 0.000 2.026 276 K HA -0.206 4.108 4.320 -0.010 0.000 0.208 276 K C 1.525 178.238 176.600 0.188 0.000 1.048 276 K CA 2.073 58.534 56.287 0.289 0.000 0.929 276 K CB -0.239 32.373 32.500 0.188 0.000 0.713 276 K HN 0.284 nan 8.250 nan 0.000 0.439 277 D N 0.420 120.939 120.400 0.197 0.000 2.178 277 D HA -0.116 4.518 4.640 -0.010 0.000 0.201 277 D C 1.760 178.077 176.300 0.029 0.000 0.980 277 D CA 1.243 55.337 54.000 0.156 0.000 0.842 277 D CB -0.181 40.784 40.800 0.275 0.000 0.948 277 D HN 0.389 nan 8.370 nan 0.000 0.472 278 A N 0.337 123.199 122.820 0.070 0.000 1.902 278 A HA -0.153 4.161 4.320 -0.010 0.000 0.217 278 A C 2.348 179.733 177.584 -0.331 0.000 1.181 278 A CA 1.933 53.789 52.037 -0.302 0.000 0.623 278 A CB -0.841 17.980 19.000 -0.298 0.000 0.818 278 A HN 0.200 nan 8.150 nan 0.000 0.443 279 T N -0.113 114.426 114.554 -0.024 0.000 2.674 279 T HA -0.134 4.211 4.350 -0.010 0.000 0.265 279 T C 2.052 176.728 174.700 -0.040 0.000 1.039 279 T CA 1.996 64.146 62.100 0.084 0.000 1.150 279 T CB -0.680 68.295 68.868 0.177 0.000 0.864 279 T HN 0.548 nan 8.240 nan 0.000 0.427 280 T N 2.559 117.084 114.554 -0.048 0.000 2.635 280 T HA -0.051 4.294 4.350 -0.010 0.000 0.267 280 T C 2.000 176.609 174.700 -0.151 0.000 1.040 280 T CA 1.116 63.175 62.100 -0.069 0.000 1.156 280 T CB -0.589 68.246 68.868 -0.055 0.000 0.863 280 T HN 0.223 nan 8.240 nan 0.000 0.430 281 L N 0.506 121.515 121.223 -0.356 0.000 2.046 281 L HA -0.125 4.209 4.340 -0.010 0.000 0.208 281 L C 2.959 179.426 176.870 -0.671 0.000 1.077 281 L CA 1.207 55.685 54.840 -0.603 0.000 0.747 281 L CB -1.050 40.331 42.059 -1.130 0.000 0.896 281 L HN 0.305 nan 8.230 nan 0.000 0.432 282 T N -0.319 113.816 114.554 -0.699 0.000 2.635 282 T HA -0.185 4.159 4.350 -0.010 0.000 0.267 282 T C 1.705 176.422 174.700 0.028 0.000 1.040 282 T CA 1.686 63.655 62.100 -0.219 0.000 1.156 282 T CB -0.281 68.565 68.868 -0.037 0.000 0.863 282 T HN 0.301 nan 8.240 nan 0.000 0.430 283 N N 0.258 118.972 118.700 0.023 0.000 2.120 283 N HA -0.085 4.649 4.740 -0.010 0.000 0.188 283 N C 1.562 177.172 175.510 0.167 0.000 1.024 283 N CA 1.017 54.123 53.050 0.094 0.000 0.852 283 N CB -0.571 37.960 38.487 0.073 0.000 1.003 283 N HN 0.432 nan 8.380 nan 0.000 0.424 284 Y N 0.515 120.821 120.300 0.011 0.000 2.200 284 Y HA -0.135 4.409 4.550 -0.010 0.000 0.290 284 Y C 2.200 178.213 175.900 0.188 0.000 1.137 284 Y CA 0.946 59.091 58.100 0.075 0.000 1.163 284 Y CB -0.694 37.772 38.460 0.009 0.000 0.988 284 Y HN -0.025 nan 8.280 nan 0.000 0.518 285 F N 1.344 121.270 119.950 -0.041 0.000 2.095 285 F HA -0.259 4.262 4.527 -0.010 0.000 0.298 285 F C 2.463 178.218 175.800 -0.076 0.000 1.104 285 F CA 2.178 60.129 58.000 -0.082 0.000 1.232 285 F CB -1.042 37.961 39.000 0.005 0.000 0.987 285 F HN 0.229 nan 8.300 nan 0.000 0.475 286 N N -0.863 117.805 118.700 -0.054 0.000 2.104 286 N HA -0.314 4.420 4.740 -0.010 0.000 0.190 286 N C 2.201 177.633 175.510 -0.129 0.000 1.024 286 N CA 1.609 54.585 53.050 -0.124 0.000 0.853 286 N CB -0.619 37.889 38.487 0.034 0.000 1.008 286 N HN 0.497 nan 8.380 nan 0.000 0.424 287 Y N 1.733 121.942 120.300 -0.151 0.000 2.114 287 Y HA -0.140 4.404 4.550 -0.010 0.000 0.284 287 Y C 2.346 178.108 175.900 -0.230 0.000 1.143 287 Y CA 1.476 59.495 58.100 -0.135 0.000 1.135 287 Y CB -0.523 37.894 38.460 -0.072 0.000 0.980 287 Y HN 0.031 nan 8.280 nan 0.000 0.499 288 L N -0.383 120.642 121.223 -0.329 0.000 2.042 288 L HA -0.278 4.056 4.340 -0.010 0.000 0.210 288 L C 2.376 178.908 176.870 -0.565 0.000 1.076 288 L CA 1.091 55.669 54.840 -0.437 0.000 0.749 288 L CB -0.639 41.235 42.059 -0.308 0.000 0.893 288 L HN 0.324 nan 8.230 nan 0.000 0.432 289 I N -0.542 119.686 120.570 -0.571 0.000 2.163 289 I HA -0.222 3.942 4.170 -0.010 0.000 0.240 289 I C 2.642 178.676 176.117 -0.137 0.000 1.081 289 I CA 1.456 62.479 61.300 -0.461 0.000 1.353 289 I CB -1.125 36.520 38.000 -0.592 0.000 1.054 289 I HN 0.382 nan 8.210 nan 0.000 0.407 290 Q N 0.508 120.219 119.800 -0.148 0.000 2.187 290 Q HA -0.084 4.250 4.340 -0.010 0.000 0.199 290 Q C 1.939 177.865 176.000 -0.123 0.000 0.957 290 Q CA 1.010 56.790 55.803 -0.038 0.000 0.857 290 Q CB -0.006 28.703 28.738 -0.050 0.000 0.929 290 Q HN 0.435 nan 8.270 nan 0.000 0.453 291 K N 0.025 120.228 120.400 -0.328 0.000 2.348 291 K HA 0.158 4.472 4.320 -0.010 0.000 0.194 291 K C 1.394 177.802 176.600 -0.321 0.000 1.052 291 K CA 0.386 56.452 56.287 -0.369 0.000 1.004 291 K CB 0.861 32.970 32.500 -0.650 0.000 0.873 291 K HN 0.259 nan 8.250 nan 0.000 0.523 292 E N -0.606 119.378 120.200 -0.360 0.000 2.476 292 E HA 0.080 4.424 4.350 -0.010 0.000 0.193 292 E C 1.567 178.015 176.600 -0.254 0.000 0.966 292 E CA -0.081 56.184 56.400 -0.224 0.000 1.114 292 E CB -0.206 29.431 29.700 -0.104 0.000 1.151 292 E HN 0.020 nan 8.360 nan 0.000 0.487 293 F N 1.579 121.071 119.950 -0.764 0.000 2.051 293 F HA -0.179 4.342 4.527 -0.010 0.000 0.296 293 F C 1.964 177.539 175.800 -0.374 0.000 1.122 293 F CA 1.491 59.022 58.000 -0.781 0.000 1.201 293 F CB -0.288 38.056 39.000 -1.093 0.000 0.978 293 F HN -0.096 nan 8.300 nan 0.000 0.472 294 F N 0.694 120.426 119.950 -0.364 0.000 2.102 294 F HA -0.051 4.470 4.527 -0.010 0.000 0.298 294 F C -0.404 175.236 175.800 -0.267 0.000 1.105 294 F CA 1.427 59.206 58.000 -0.367 0.000 1.239 294 F CB -2.343 36.587 39.000 -0.118 0.000 0.991 294 F HN 0.035 nan 8.300 nan 0.000 0.474 295 P HA -0.211 nan 4.420 nan 0.000 0.216 295 P C 1.500 178.760 177.300 -0.066 0.000 1.150 295 P CA 1.746 64.826 63.100 -0.034 0.000 0.837 295 P CB -0.086 31.591 31.700 -0.038 0.000 0.786 296 E N -0.205 119.931 120.200 -0.107 0.000 2.077 296 E HA -0.171 4.174 4.350 -0.010 0.000 0.193 296 E C 1.890 178.406 176.600 -0.141 0.000 0.989 296 E CA 0.970 57.318 56.400 -0.087 0.000 0.800 296 E CB -0.551 29.145 29.700 -0.007 0.000 0.746 296 E HN 0.138 nan 8.360 nan 0.000 0.452 297 L N 0.582 121.642 121.223 -0.271 0.000 2.046 297 L HA -0.217 4.117 4.340 -0.010 0.000 0.208 297 L C 2.935 179.721 176.870 -0.140 0.000 1.077 297 L CA 1.544 56.228 54.840 -0.259 0.000 0.747 297 L CB -0.558 41.273 42.059 -0.379 0.000 0.896 297 L HN 0.336 nan 8.230 nan 0.000 0.432 298 Q N 0.141 119.898 119.800 -0.073 0.000 2.084 298 Q HA -0.277 4.058 4.340 -0.010 0.000 0.202 298 Q C 1.809 177.786 176.000 -0.039 0.000 0.978 298 Q CA 2.190 57.975 55.803 -0.030 0.000 0.844 298 Q CB 0.030 28.772 28.738 0.008 0.000 0.898 298 Q HN 0.421 nan 8.270 nan 0.000 0.426 299 D N -0.103 120.272 120.400 -0.041 0.000 2.097 299 D HA -0.163 4.472 4.640 -0.010 0.000 0.195 299 D C 1.942 178.218 176.300 -0.039 0.000 0.989 299 D CA 1.177 55.158 54.000 -0.032 0.000 0.827 299 D CB -0.160 40.625 40.800 -0.025 0.000 0.966 299 D HN 0.297 nan 8.370 nan 0.000 0.456 300 L N -0.064 121.125 121.223 -0.055 0.000 2.093 300 L HA -0.122 4.212 4.340 -0.010 0.000 0.208 300 L C 2.318 179.150 176.870 -0.064 0.000 1.085 300 L CA 1.007 55.813 54.840 -0.057 0.000 0.755 300 L CB -0.596 41.423 42.059 -0.066 0.000 0.904 300 L HN 0.129 nan 8.230 nan 0.000 0.435 301 N N 0.471 119.122 118.700 -0.082 0.000 2.120 301 N HA -0.213 4.521 4.740 -0.010 0.000 0.188 301 N C 1.732 177.212 175.510 -0.050 0.000 1.024 301 N CA 1.479 54.479 53.050 -0.083 0.000 0.852 301 N CB 0.043 38.466 38.487 -0.106 0.000 1.003 301 N HN 0.302 nan 8.380 nan 0.000 0.424 302 E N -0.478 119.701 120.200 -0.035 0.000 2.153 302 E HA -0.088 4.256 4.350 -0.010 0.000 0.194 302 E C 1.585 178.173 176.600 -0.020 0.000 0.988 302 E CA 0.716 57.104 56.400 -0.021 0.000 0.811 302 E CB 0.021 29.713 29.700 -0.014 0.000 0.746 302 E HN 0.376 nan 8.360 nan 0.000 0.466 303 R N -0.528 119.957 120.500 -0.024 0.000 2.310 303 R HA 0.092 4.426 4.340 -0.010 0.000 0.202 303 R C 1.023 177.309 176.300 -0.023 0.000 0.933 303 R CA 0.476 56.563 56.100 -0.021 0.000 1.054 303 R CB 0.489 30.777 30.300 -0.020 0.000 0.985 303 R HN 0.181 nan 8.270 nan 0.000 0.489 304 G N 1.507 110.290 108.800 -0.028 0.000 2.176 304 G HA2 -0.296 3.659 3.960 -0.010 0.000 0.252 304 G HA3 -0.296 3.659 3.960 -0.010 0.000 0.252 304 G C 0.354 175.235 174.900 -0.032 0.000 1.024 304 G CA 0.333 45.415 45.100 -0.029 0.000 0.755 304 G HN 0.472 nan 8.290 nan 0.000 0.507 305 E N -1.133 119.044 120.200 -0.038 0.000 2.481 305 E HA 0.433 4.777 4.350 -0.010 0.000 0.198 305 E C 0.735 177.307 176.600 -0.046 0.000 1.027 305 E CA 0.073 56.451 56.400 -0.036 0.000 0.900 305 E CB 0.879 30.561 29.700 -0.030 0.000 0.993 305 E HN 0.640 nan 8.360 nan 0.000 0.482 306 I N 0.313 120.844 120.570 -0.065 0.000 2.827 306 I HA 0.235 4.399 4.170 -0.010 0.000 0.298 306 I C -1.726 174.328 176.117 -0.105 0.000 1.235 306 I CA -0.857 60.392 61.300 -0.086 0.000 1.021 306 I CB 2.366 40.299 38.000 -0.112 0.000 1.259 306 I HN -0.240 nan 8.210 nan 0.000 0.427 307 N N 6.038 124.672 118.700 -0.109 0.000 2.425 307 N HA 0.555 5.289 4.740 -0.010 0.000 0.268 307 N C -1.527 173.861 175.510 -0.204 0.000 0.991 307 N CA -0.314 52.660 53.050 -0.126 0.000 0.931 307 N CB 1.349 39.787 38.487 -0.082 0.000 1.130 307 N HN 0.367 nan 8.380 nan 0.000 0.493 308 L N 3.196 124.242 121.223 -0.295 0.000 2.280 308 L HA 0.445 4.779 4.340 -0.010 0.000 0.287 308 L C 0.044 176.679 176.870 -0.392 0.000 1.023 308 L CA -0.578 53.932 54.840 -0.550 0.000 0.819 308 L CB 0.750 42.215 42.059 -0.990 0.000 1.212 308 L HN 0.559 nan 8.230 nan 0.000 0.420 309 E N 2.546 122.561 120.200 -0.309 0.000 2.378 309 E HA 0.645 4.989 4.350 -0.010 0.000 0.265 309 E C -1.462 174.989 176.600 -0.248 0.000 0.932 309 E CA -0.844 55.452 56.400 -0.174 0.000 0.795 309 E CB 2.247 31.924 29.700 -0.039 0.000 1.296 309 E HN 0.132 nan 8.360 nan 0.000 0.438 310 F N 0.233 120.285 119.950 0.170 0.000 2.538 310 F HA 0.284 4.805 4.527 -0.010 0.000 0.325 310 F C -0.182 175.625 175.800 0.011 0.000 1.066 310 F CA -0.913 57.171 58.000 0.139 0.000 0.946 310 F CB 1.749 40.821 39.000 0.120 0.000 1.199 310 F HN 0.425 nan 8.300 nan 0.000 0.473 311 D N 1.361 121.847 120.400 0.143 0.000 2.460 311 D HA 0.239 4.874 4.640 -0.010 0.000 0.232 311 D C -0.163 175.919 176.300 -0.362 0.000 1.079 311 D CA -0.388 53.601 54.000 -0.019 0.000 0.864 311 D CB 0.803 41.629 40.800 0.044 0.000 1.048 311 D HN 0.469 nan 8.370 nan 0.000 0.523 312 K N 3.149 123.250 120.400 -0.498 0.000 2.437 312 K HA 0.070 4.384 4.320 -0.010 0.000 0.198 312 K C 0.399 176.727 176.600 -0.453 0.000 1.024 312 K CA -0.542 55.087 56.287 -1.096 0.000 1.148 312 K CB 0.014 32.145 32.500 -0.615 0.000 0.860 312 K HN 0.384 nan 8.250 nan 0.000 0.515 313 F N 3.079 122.859 119.950 -0.283 0.000 2.580 313 F HA -0.197 4.324 4.527 -0.010 0.000 0.398 313 F C 0.676 176.494 175.800 0.030 0.000 1.023 313 F CA 1.053 59.004 58.000 -0.081 0.000 1.188 313 F CB 0.063 39.048 39.000 -0.026 0.000 1.005 313 F HN 0.335 nan 8.300 nan 0.000 0.546 314 E N 2.973 122.932 120.200 -0.403 0.000 3.547 314 E HA -0.330 4.014 4.350 -0.010 0.000 0.300 314 E C 1.116 177.820 176.600 0.174 0.000 0.857 314 E CA 0.745 57.048 56.400 -0.162 0.000 1.039 314 E CB -1.247 28.391 29.700 -0.102 0.000 1.524 314 E HN 0.629 nan 8.360 nan 0.000 0.457 315 F N 0.556 120.504 119.950 -0.004 0.000 2.147 315 F HA -0.168 4.354 4.527 -0.009 0.000 0.301 315 F C 1.690 177.508 175.800 0.031 0.000 1.084 315 F CA 1.954 59.972 58.000 0.031 0.000 1.268 315 F CB -0.003 38.993 39.000 -0.006 0.000 1.009 315 F HN 0.056 nan 8.300 nan 0.000 0.486 316 E N -0.379 119.874 120.200 0.089 0.000 3.575 316 E HA 0.052 4.396 4.350 -0.010 0.000 0.201 316 E C 0.919 177.287 176.600 -0.387 0.000 0.999 316 E CA -0.119 56.174 56.400 -0.178 0.000 1.315 316 E CB -0.057 29.504 29.700 -0.233 0.000 1.146 316 E HN 0.312 nan 8.360 nan 0.000 0.453 317 N N 0.850 119.388 118.700 -0.269 0.000 2.120 317 N HA -0.297 4.437 4.740 -0.010 0.000 0.188 317 N C 1.862 176.964 175.510 -0.680 0.000 1.024 317 N CA 1.659 54.469 53.050 -0.400 0.000 0.852 317 N CB -0.986 37.326 38.487 -0.292 0.000 1.003 317 N HN 0.481 nan 8.380 nan 0.000 0.424 318 Y N 0.455 120.229 120.300 -0.875 0.000 2.298 318 Y HA 0.023 4.567 4.550 -0.009 0.000 0.287 318 Y C 0.850 176.568 175.900 -0.302 0.000 1.164 318 Y CA 0.188 57.802 58.100 -0.810 0.000 1.229 318 Y CB -0.697 37.542 38.460 -0.368 0.000 0.977 318 Y HN -0.015 nan 8.280 nan 0.000 0.538 319 L N 0.000 120.714 121.223 -0.848 0.000 2.949 319 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 319 L CA 0.000 54.529 54.840 -0.518 0.000 0.813 319 L CB 0.000 41.712 42.059 -0.578 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502