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 2uw1_1_B DATA FIRST_RESID 21 DATA SEQUENCE MQVTHSMPPQ KLEIFKSLDD WARNNVLIHL KSVEKSWQPQ DYLPDPVSDG DATA SEQUENCE FEEQVRELRE RAKEIPDDYF VVLVGDMITE EALPTYMSML NRCDGIKDET DATA SEQUENCE GAEPSAWAMW TRAWTAEENR HGDLLNKYLY LSGRVDMRKI EKTIQYLIGS DATA SEQUENCE GMDIKSENSP YLGFIYTSFQ ERATFISHAN TAKLAQHWGD KNLAHICGSI DATA SEQUENCE ASDEKRHATA YTKIVEKLAE IDPDTTVIAF ADMMRKKITM PAHLMYDGSD DATA SEQUENCE ELLFKHFTAV AQRVGVYSAL DYCDILEFLV DKWNVERLTG LSDEGRKAQE DATA SEQUENCE YVCELGPKIR RLEERAQGRA KEAPTMPFSW IFDRQVKL 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 21 M HA 0.000 nan 4.480 nan 0.000 0.227 21 M C 0.000 176.285 176.300 -0.025 0.000 1.140 21 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 21 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 22 Q N 1.323 121.107 119.800 -0.027 0.000 2.222 22 Q HA 0.805 5.147 4.340 0.004 0.000 0.252 22 Q C -1.627 174.348 176.000 -0.041 0.000 0.926 22 Q CA -0.988 54.792 55.803 -0.038 0.000 0.899 22 Q CB 2.507 31.222 28.738 -0.038 0.000 1.250 22 Q HN 0.598 nan 8.270 nan 0.000 0.441 23 V N 2.419 122.300 119.914 -0.055 0.000 2.531 23 V HA 0.491 4.613 4.120 0.004 0.000 0.301 23 V C -0.311 175.731 176.094 -0.087 0.000 1.034 23 V CA -0.498 61.769 62.300 -0.056 0.000 0.865 23 V CB 1.779 33.571 31.823 -0.052 0.000 0.995 23 V HN 1.036 nan 8.190 nan 0.000 0.424 24 T N 0.368 114.874 114.554 -0.080 0.000 2.885 24 T HA 0.554 4.906 4.350 0.004 0.000 0.285 24 T C -0.052 174.594 174.700 -0.090 0.000 1.019 24 T CA -0.514 61.483 62.100 -0.172 0.000 1.010 24 T CB 1.131 69.901 68.868 -0.164 0.000 1.022 24 T HN 0.799 nan 8.240 nan 0.000 0.466 25 H N 0.689 119.723 119.070 -0.060 0.000 2.677 25 H HA -0.164 4.394 4.556 0.004 0.000 0.321 25 H C 1.354 176.651 175.328 -0.051 0.000 1.171 25 H CA 0.779 56.792 56.048 -0.059 0.000 1.139 25 H CB -1.849 27.884 29.762 -0.049 0.000 1.515 25 H HN 0.912 nan 8.280 nan 0.000 0.423 26 S N -1.205 114.497 115.700 0.002 0.000 2.489 26 S HA -0.008 4.464 4.470 0.004 0.000 0.228 26 S C 1.153 175.745 174.600 -0.014 0.000 0.995 26 S CA 0.141 58.333 58.200 -0.013 0.000 0.934 26 S CB 0.467 63.643 63.200 -0.040 0.000 0.771 26 S HN 0.473 nan 8.310 nan 0.000 0.522 27 M N 3.249 122.851 119.600 0.003 0.000 2.217 27 M HA 0.268 4.750 4.480 0.004 0.000 0.352 27 M C -2.646 173.666 176.300 0.020 0.000 1.376 27 M CA -2.044 53.264 55.300 0.013 0.000 1.107 27 M CB 0.478 33.120 32.600 0.070 0.000 1.723 27 M HN -0.060 nan 8.290 nan 0.000 0.461 28 P HA 0.049 nan 4.420 nan 0.000 0.262 28 P C -2.194 175.123 177.300 0.027 0.000 1.182 28 P CA -0.790 62.313 63.100 0.003 0.000 0.761 28 P CB -0.079 31.613 31.700 -0.013 0.000 0.795 29 P HA -0.206 nan 4.420 nan 0.000 0.222 29 P C 1.388 178.708 177.300 0.034 0.000 1.147 29 P CA 1.010 64.120 63.100 0.017 0.000 0.790 29 P CB 0.079 31.774 31.700 -0.008 0.000 0.780 30 Q N 1.515 121.333 119.800 0.030 0.000 2.135 30 Q HA -0.180 4.162 4.340 0.004 0.000 0.204 30 Q C 1.711 177.750 176.000 0.065 0.000 0.981 30 Q CA 1.725 57.549 55.803 0.035 0.000 0.856 30 Q CB -0.362 28.388 28.738 0.020 0.000 0.902 30 Q HN 0.276 nan 8.270 nan 0.000 0.425 31 K N 0.120 120.580 120.400 0.099 0.000 2.504 31 K HA -0.069 4.253 4.320 0.004 0.000 0.195 31 K C 1.993 178.752 176.600 0.265 0.000 1.036 31 K CA 0.091 56.487 56.287 0.181 0.000 0.984 31 K CB 0.059 32.722 32.500 0.273 0.000 0.788 31 K HN 0.087 nan 8.250 nan 0.000 0.488 32 L N 1.651 122.985 121.223 0.184 0.000 2.129 32 L HA -0.226 4.116 4.340 0.004 0.000 0.212 32 L C 1.897 178.876 176.870 0.183 0.000 1.087 32 L CA 1.760 56.705 54.840 0.175 0.000 0.757 32 L CB -0.376 41.734 42.059 0.086 0.000 0.896 32 L HN 0.195 nan 8.230 nan 0.000 0.434 33 E N -0.699 119.574 120.200 0.122 0.000 2.110 33 E HA -0.207 4.145 4.350 0.004 0.000 0.193 33 E C 2.309 178.947 176.600 0.063 0.000 0.988 33 E CA 1.079 57.531 56.400 0.086 0.000 0.804 33 E CB -0.135 29.595 29.700 0.051 0.000 0.745 33 E HN 0.479 nan 8.360 nan 0.000 0.458 34 I N 0.200 120.780 120.570 0.017 0.000 2.163 34 I HA -0.286 3.886 4.170 0.004 0.000 0.243 34 I C 1.878 177.864 176.117 -0.219 0.000 1.085 34 I CA 1.324 62.525 61.300 -0.166 0.000 1.347 34 I CB -0.268 37.536 38.000 -0.326 0.000 1.044 34 I HN 0.075 nan 8.210 nan 0.000 0.408 35 F N 0.762 120.724 119.950 0.021 0.000 2.259 35 F HA -0.126 4.404 4.527 0.004 0.000 0.298 35 F C 2.538 178.545 175.800 0.345 0.000 1.088 35 F CA 1.172 59.214 58.000 0.071 0.000 1.358 35 F CB -0.471 38.362 39.000 -0.279 0.000 1.040 35 F HN -0.088 nan 8.300 nan 0.000 0.505 36 K N 0.642 121.254 120.400 0.353 0.000 2.026 36 K HA -0.192 4.130 4.320 0.004 0.000 0.208 36 K C 2.301 179.036 176.600 0.225 0.000 1.048 36 K CA 1.724 58.184 56.287 0.290 0.000 0.929 36 K CB -0.264 32.346 32.500 0.184 0.000 0.713 36 K HN 0.300 nan 8.250 nan 0.000 0.439 37 S N 0.245 116.033 115.700 0.147 0.000 2.474 37 S HA -0.058 4.415 4.470 0.004 0.000 0.235 37 S C 1.642 176.307 174.600 0.109 0.000 0.997 37 S CA 0.616 58.871 58.200 0.091 0.000 0.949 37 S CB -0.163 63.054 63.200 0.028 0.000 0.766 37 S HN 0.323 nan 8.310 nan 0.000 0.517 38 L N 1.023 122.358 121.223 0.187 0.000 2.611 38 L HA 0.235 4.577 4.340 0.004 0.000 0.229 38 L C 1.945 178.971 176.870 0.259 0.000 1.137 38 L CA 0.366 55.354 54.840 0.246 0.000 0.901 38 L CB -0.260 41.959 42.059 0.266 0.000 1.098 38 L HN 0.303 nan 8.230 nan 0.000 0.456 39 D N 0.551 121.054 120.400 0.173 0.000 2.092 39 D HA -0.254 4.388 4.640 0.004 0.000 0.193 39 D C 1.754 177.993 176.300 -0.101 0.000 0.994 39 D CA 1.579 55.542 54.000 -0.060 0.000 0.828 39 D CB 0.323 41.140 40.800 0.028 0.000 0.963 39 D HN 0.153 nan 8.370 nan 0.000 0.450 40 D N -0.684 119.717 120.400 0.002 0.000 2.104 40 D HA -0.172 4.471 4.640 0.004 0.000 0.194 40 D C 1.700 177.995 176.300 -0.009 0.000 0.994 40 D CA 0.740 54.734 54.000 -0.009 0.000 0.830 40 D CB -0.540 40.276 40.800 0.027 0.000 0.959 40 D HN 0.439 nan 8.370 nan 0.000 0.452 41 W N 1.870 123.107 121.300 -0.105 0.000 2.321 41 W HA -0.239 4.423 4.660 0.003 0.000 0.306 41 W C 2.331 178.750 176.519 -0.168 0.000 1.217 41 W CA 2.589 59.872 57.345 -0.103 0.000 1.257 41 W CB -0.257 29.164 29.460 -0.064 0.000 1.145 41 W HN -0.034 nan 8.180 nan 0.000 0.509 42 A N 0.567 123.317 122.820 -0.118 0.000 1.930 42 A HA -0.157 4.165 4.320 0.004 0.000 0.217 42 A C 1.989 179.291 177.584 -0.470 0.000 1.175 42 A CA 1.699 53.448 52.037 -0.480 0.000 0.627 42 A CB -0.743 17.698 19.000 -0.932 0.000 0.815 42 A HN 0.408 nan 8.150 nan 0.000 0.443 43 R N -0.134 120.164 120.500 -0.337 0.000 2.091 43 R HA -0.104 4.238 4.340 0.004 0.000 0.238 43 R C 1.490 177.635 176.300 -0.259 0.000 1.136 43 R CA 1.555 57.512 56.100 -0.239 0.000 0.959 43 R CB -0.312 29.891 30.300 -0.162 0.000 0.856 43 R HN 0.516 nan 8.270 nan 0.000 0.437 44 N N -0.082 118.428 118.700 -0.317 0.000 2.416 44 N HA -0.030 4.712 4.740 0.004 0.000 0.177 44 N C 0.774 176.017 175.510 -0.446 0.000 1.036 44 N CA 0.807 53.664 53.050 -0.322 0.000 0.901 44 N CB 0.108 38.437 38.487 -0.263 0.000 0.976 44 N HN 0.342 nan 8.380 nan 0.000 0.444 45 N N -0.617 117.669 118.700 -0.690 0.000 2.239 45 N HA 0.108 4.851 4.740 0.004 0.000 0.208 45 N C 1.093 176.292 175.510 -0.518 0.000 1.200 45 N CA 0.198 52.791 53.050 -0.762 0.000 0.895 45 N CB 1.341 38.973 38.487 -1.425 0.000 1.085 45 N HN -0.037 nan 8.380 nan 0.000 0.500 46 V N 1.222 120.840 119.914 -0.494 0.000 2.854 46 V HA 0.137 4.259 4.120 0.004 0.000 0.236 46 V C 2.194 178.257 176.094 -0.053 0.000 1.157 46 V CA 0.292 62.409 62.300 -0.305 0.000 1.187 46 V CB 0.009 31.523 31.823 -0.515 0.000 0.949 46 V HN 0.057 nan 8.190 nan 0.000 0.488 47 L N 1.225 122.417 121.223 -0.053 0.000 2.265 47 L HA -0.148 4.194 4.340 0.004 0.000 0.215 47 L C 2.417 179.323 176.870 0.059 0.000 1.117 47 L CA 1.783 56.697 54.840 0.123 0.000 0.782 47 L CB -0.655 41.416 42.059 0.021 0.000 0.914 47 L HN 0.492 nan 8.230 nan 0.000 0.441 48 I N -3.703 116.801 120.570 -0.110 0.000 2.700 48 I HA -0.232 3.940 4.170 0.004 0.000 0.261 48 I C 2.017 177.988 176.117 -0.243 0.000 1.219 48 I CA 1.362 62.532 61.300 -0.216 0.000 1.463 48 I CB -0.604 37.188 38.000 -0.347 0.000 1.092 48 I HN 0.265 nan 8.210 nan 0.000 0.452 49 H N 1.476 120.603 119.070 0.095 0.000 2.553 49 H HA 0.387 4.945 4.556 0.003 0.000 0.265 49 H C 0.797 176.260 175.328 0.225 0.000 0.964 49 H CA -0.029 56.115 56.048 0.159 0.000 1.156 49 H CB 0.208 30.080 29.762 0.183 0.000 1.411 49 H HN 0.342 nan 8.280 nan 0.000 0.558 50 L N 1.538 122.934 121.223 0.289 0.000 2.436 50 L HA 0.158 4.501 4.340 0.004 0.000 0.265 50 L C 0.441 177.351 176.870 0.066 0.000 1.168 50 L CA -0.011 54.916 54.840 0.145 0.000 0.815 50 L CB 0.887 42.985 42.059 0.064 0.000 1.109 50 L HN -0.116 nan 8.230 nan 0.000 0.462 51 K N 0.996 121.413 120.400 0.029 0.000 2.138 51 K HA 0.326 4.649 4.320 0.004 0.000 0.263 51 K C -0.130 176.453 176.600 -0.027 0.000 0.965 51 K CA -0.584 55.704 56.287 0.002 0.000 0.868 51 K CB 1.705 34.207 32.500 0.003 0.000 1.083 51 K HN 0.704 nan 8.250 nan 0.000 0.443 52 S N 0.603 116.287 115.700 -0.026 0.000 2.569 52 S HA -0.031 4.441 4.470 0.004 0.000 0.274 52 S C 1.434 176.002 174.600 -0.053 0.000 1.353 52 S CA -0.725 57.454 58.200 -0.036 0.000 1.023 52 S CB 0.708 63.891 63.200 -0.028 0.000 0.876 52 S HN 0.346 nan 8.310 nan 0.000 0.540 53 V N 1.866 121.743 119.914 -0.061 0.000 2.332 53 V HA -0.137 3.986 4.120 0.004 0.000 0.248 53 V C 2.711 178.769 176.094 -0.061 0.000 1.055 53 V CA 2.119 64.373 62.300 -0.076 0.000 1.038 53 V CB -1.022 30.759 31.823 -0.070 0.000 0.651 53 V HN 0.853 nan 8.190 nan 0.000 0.450 54 E N 0.296 120.472 120.200 -0.041 0.000 2.153 54 E HA -0.168 4.184 4.350 0.004 0.000 0.194 54 E C 1.963 178.551 176.600 -0.020 0.000 0.988 54 E CA 0.957 57.340 56.400 -0.029 0.000 0.811 54 E CB -0.185 29.502 29.700 -0.022 0.000 0.746 54 E HN 0.588 nan 8.360 nan 0.000 0.466 55 K N 0.636 121.024 120.400 -0.020 0.000 2.374 55 K HA 0.168 4.490 4.320 0.004 0.000 0.196 55 K C 0.311 176.914 176.600 0.005 0.000 1.023 55 K CA -0.034 56.252 56.287 -0.001 0.000 1.103 55 K CB 0.654 33.156 32.500 0.003 0.000 0.848 55 K HN -0.127 nan 8.250 nan 0.000 0.528 56 S N 2.256 117.932 115.700 -0.040 0.000 2.537 56 S HA 0.160 4.632 4.470 0.004 0.000 0.275 56 S C 0.151 174.727 174.600 -0.041 0.000 1.272 56 S CA -1.029 57.107 58.200 -0.107 0.000 1.050 56 S CB 0.452 63.511 63.200 -0.235 0.000 0.961 56 S HN 0.292 nan 8.310 nan 0.000 0.496 57 W N 2.659 123.992 121.300 0.056 0.000 2.148 57 W HA 0.310 4.971 4.660 0.003 0.000 0.347 57 W C -0.456 176.112 176.519 0.081 0.000 1.288 57 W CA -0.409 56.985 57.345 0.082 0.000 1.252 57 W CB 0.084 29.675 29.460 0.218 0.000 1.156 57 W HN 0.365 nan 8.180 nan 0.000 0.580 58 Q N 1.571 121.593 119.800 0.371 0.000 2.433 58 Q HA 0.248 4.590 4.340 0.004 0.000 0.279 58 Q C -1.674 174.640 176.000 0.523 0.000 1.105 58 Q CA -2.142 53.800 55.803 0.231 0.000 0.815 58 Q CB 1.640 30.419 28.738 0.068 0.000 1.403 58 Q HN 0.080 nan 8.270 nan 0.000 0.435 59 P HA -0.239 nan 4.420 nan 0.000 0.216 59 P C 1.173 178.657 177.300 0.305 0.000 1.154 59 P CA 1.587 64.965 63.100 0.463 0.000 0.865 59 P CB 0.466 32.345 31.700 0.299 0.000 0.789 60 Q N -0.081 119.828 119.800 0.183 0.000 2.234 60 Q HA -0.183 4.159 4.340 0.004 0.000 0.206 60 Q C 1.343 177.366 176.000 0.039 0.000 0.980 60 Q CA 1.607 57.474 55.803 0.107 0.000 0.869 60 Q CB -1.230 27.543 28.738 0.059 0.000 0.912 60 Q HN 0.219 nan 8.270 nan 0.000 0.436 61 D N -1.258 119.116 120.400 -0.043 0.000 2.263 61 D HA -0.154 4.488 4.640 0.004 0.000 0.208 61 D C 0.293 176.270 176.300 -0.538 0.000 0.971 61 D CA 1.029 54.817 54.000 -0.353 0.000 0.867 61 D CB 0.025 40.471 40.800 -0.589 0.000 0.929 61 D HN 0.485 nan 8.370 nan 0.000 0.492 62 Y N -0.683 119.678 120.300 0.101 0.000 2.641 62 Y HA 0.357 4.909 4.550 0.003 0.000 0.248 62 Y C 0.370 176.342 175.900 0.119 0.000 1.170 62 Y CA -0.385 57.761 58.100 0.076 0.000 1.201 62 Y CB 0.767 39.226 38.460 -0.001 0.000 1.232 62 Y HN -0.245 nan 8.280 nan 0.000 0.537 63 L N 0.641 121.995 121.223 0.219 0.000 2.341 63 L HA 0.559 4.901 4.340 0.004 0.000 0.267 63 L C -2.510 174.485 176.870 0.209 0.000 1.009 63 L CA -2.439 52.540 54.840 0.232 0.000 0.819 63 L CB 1.930 44.132 42.059 0.239 0.000 1.323 63 L HN -0.207 nan 8.230 nan 0.000 0.425 64 P HA -0.084 nan 4.420 nan 0.000 0.263 64 P C -1.084 176.437 177.300 0.368 0.000 1.175 64 P CA 0.100 63.372 63.100 0.287 0.000 0.761 64 P CB 0.320 32.169 31.700 0.248 0.000 0.794 65 D N 4.848 125.427 120.400 0.299 0.000 2.365 65 D HA 0.080 4.722 4.640 0.004 0.000 0.237 65 D C -1.437 174.875 176.300 0.021 0.000 1.190 65 D CA -2.327 51.758 54.000 0.142 0.000 0.867 65 D CB 0.586 41.438 40.800 0.087 0.000 1.050 65 D HN 0.184 nan 8.370 nan 0.000 0.491 66 P HA -0.085 nan 4.420 nan 0.000 0.230 66 P C 0.997 177.975 177.300 -0.537 0.000 1.158 66 P CA 0.354 62.802 63.100 -1.087 0.000 0.769 66 P CB 0.489 31.694 31.700 -0.825 0.000 0.807 67 V N -1.215 118.559 119.914 -0.233 0.000 3.590 67 V HA 0.057 4.180 4.120 0.004 0.000 0.265 67 V C 1.459 177.528 176.094 -0.042 0.000 1.239 67 V CA 0.300 62.529 62.300 -0.119 0.000 1.117 67 V CB -0.531 31.244 31.823 -0.080 0.000 0.818 67 V HN 0.136 nan 8.190 nan 0.000 0.451 68 S N 0.715 116.415 115.700 -0.000 0.000 2.572 68 S HA 0.013 4.485 4.470 0.004 0.000 0.279 68 S C 1.087 175.741 174.600 0.090 0.000 1.341 68 S CA -0.376 57.860 58.200 0.061 0.000 1.043 68 S CB 0.746 64.008 63.200 0.105 0.000 0.887 68 S HN 0.421 nan 8.310 nan 0.000 0.516 69 D N 3.476 123.918 120.400 0.069 0.000 2.182 69 D HA -0.013 4.629 4.640 0.004 0.000 0.201 69 D C 1.662 178.018 176.300 0.094 0.000 0.986 69 D CA 1.482 55.524 54.000 0.071 0.000 0.847 69 D CB -0.366 40.461 40.800 0.046 0.000 0.942 69 D HN 0.702 nan 8.370 nan 0.000 0.467 70 G N -0.932 107.930 108.800 0.103 0.000 3.284 70 G HA2 -0.061 3.901 3.960 0.004 0.000 0.236 70 G HA3 -0.061 3.901 3.960 0.004 0.000 0.236 70 G C 0.979 175.958 174.900 0.131 0.000 1.158 70 G CA -0.430 44.726 45.100 0.093 0.000 0.774 70 G HN 0.097 nan 8.290 nan 0.000 0.545 71 F N 1.764 121.728 119.950 0.023 0.000 2.043 71 F HA -0.211 4.317 4.527 0.002 0.000 0.297 71 F C 2.257 178.074 175.800 0.028 0.000 1.118 71 F CA 2.322 60.339 58.000 0.029 0.000 1.202 71 F CB -0.177 38.840 39.000 0.029 0.000 0.965 71 F HN 0.344 nan 8.300 nan 0.000 0.482 72 E N -0.174 119.951 120.200 -0.125 0.000 2.085 72 E HA -0.294 4.058 4.350 0.004 0.000 0.194 72 E C 2.323 178.817 176.600 -0.177 0.000 0.994 72 E CA 1.480 57.740 56.400 -0.234 0.000 0.801 72 E CB -0.404 29.260 29.700 -0.060 0.000 0.743 72 E HN 0.680 nan 8.360 nan 0.000 0.453 73 E N 0.113 120.265 120.200 -0.080 0.000 2.077 73 E HA -0.280 4.072 4.350 0.004 0.000 0.193 73 E C 2.103 178.666 176.600 -0.062 0.000 0.989 73 E CA 1.424 57.793 56.400 -0.051 0.000 0.800 73 E CB 0.016 29.710 29.700 -0.010 0.000 0.746 73 E HN 0.348 nan 8.360 nan 0.000 0.452 74 Q N -0.129 119.635 119.800 -0.060 0.000 2.124 74 Q HA -0.125 4.218 4.340 0.004 0.000 0.202 74 Q C 2.313 178.262 176.000 -0.085 0.000 0.977 74 Q CA 1.526 57.309 55.803 -0.034 0.000 0.850 74 Q CB 0.139 28.897 28.738 0.033 0.000 0.901 74 Q HN 0.204 nan 8.270 nan 0.000 0.429 75 V N 0.859 120.640 119.914 -0.222 0.000 2.358 75 V HA -0.257 3.865 4.120 0.004 0.000 0.246 75 V C 2.200 178.205 176.094 -0.149 0.000 1.047 75 V CA 1.690 63.847 62.300 -0.238 0.000 1.035 75 V CB -0.497 31.064 31.823 -0.437 0.000 0.658 75 V HN 0.309 nan 8.190 nan 0.000 0.452 76 R N -0.067 120.352 120.500 -0.135 0.000 2.083 76 R HA -0.240 4.102 4.340 0.004 0.000 0.237 76 R C 2.364 178.630 176.300 -0.056 0.000 1.137 76 R CA 1.923 57.969 56.100 -0.090 0.000 0.951 76 R CB -0.348 29.908 30.300 -0.074 0.000 0.851 76 R HN 0.539 nan 8.270 nan 0.000 0.434 77 E N 1.331 121.508 120.200 -0.039 0.000 2.072 77 E HA -0.156 4.196 4.350 0.004 0.000 0.191 77 E C 1.915 178.522 176.600 0.011 0.000 0.985 77 E CA 0.893 57.287 56.400 -0.010 0.000 0.801 77 E CB -0.293 29.409 29.700 0.002 0.000 0.750 77 E HN 0.283 nan 8.360 nan 0.000 0.452 78 L N 0.103 121.335 121.223 0.015 0.000 2.012 78 L HA -0.196 4.146 4.340 0.004 0.000 0.210 78 L C 2.410 179.298 176.870 0.029 0.000 1.073 78 L CA 1.632 56.507 54.840 0.058 0.000 0.748 78 L CB -0.136 41.959 42.059 0.059 0.000 0.891 78 L HN 0.080 nan 8.230 nan 0.000 0.431 79 R N -0.559 119.922 120.500 -0.032 0.000 2.092 79 R HA -0.128 4.214 4.340 0.004 0.000 0.231 79 R C 2.193 178.477 176.300 -0.026 0.000 1.119 79 R CA 1.271 57.338 56.100 -0.055 0.000 0.970 79 R CB -0.202 30.042 30.300 -0.094 0.000 0.864 79 R HN 0.402 nan 8.270 nan 0.000 0.440 80 E N 0.557 120.747 120.200 -0.016 0.000 2.072 80 E HA -0.141 4.211 4.350 0.004 0.000 0.191 80 E C 1.993 178.601 176.600 0.014 0.000 0.985 80 E CA 1.107 57.502 56.400 -0.009 0.000 0.801 80 E CB -0.042 29.651 29.700 -0.012 0.000 0.750 80 E HN 0.316 nan 8.360 nan 0.000 0.452 81 R N 0.479 121.000 120.500 0.036 0.000 2.092 81 R HA -0.001 4.341 4.340 0.004 0.000 0.231 81 R C 2.318 178.675 176.300 0.095 0.000 1.119 81 R CA 1.085 57.220 56.100 0.059 0.000 0.970 81 R CB -0.288 30.056 30.300 0.073 0.000 0.864 81 R HN 0.084 nan 8.270 nan 0.000 0.440 82 A N 1.537 124.439 122.820 0.137 0.000 1.972 82 A HA -0.181 4.141 4.320 0.004 0.000 0.219 82 A C 1.811 179.491 177.584 0.161 0.000 1.169 82 A CA 1.305 53.487 52.037 0.242 0.000 0.635 82 A CB -0.233 18.891 19.000 0.208 0.000 0.810 82 A HN 0.210 nan 8.150 nan 0.000 0.446 83 K N -0.274 120.155 120.400 0.049 0.000 2.209 83 K HA -0.103 4.219 4.320 0.004 0.000 0.204 83 K C 1.073 177.670 176.600 -0.005 0.000 1.048 83 K CA 1.199 57.487 56.287 0.002 0.000 0.940 83 K CB -0.006 32.481 32.500 -0.022 0.000 0.729 83 K HN 0.370 nan 8.250 nan 0.000 0.451 84 E N 0.364 120.563 120.200 -0.002 0.000 2.489 84 E HA 0.068 4.420 4.350 0.004 0.000 0.193 84 E C 0.188 176.692 176.600 -0.160 0.000 1.057 84 E CA 0.343 56.719 56.400 -0.039 0.000 0.866 84 E CB 0.118 29.822 29.700 0.007 0.000 0.916 84 E HN 0.327 nan 8.360 nan 0.000 0.500 85 I N 3.770 124.242 120.570 -0.164 0.000 2.321 85 I HA 0.173 4.345 4.170 0.004 0.000 0.291 85 I C -2.113 173.826 176.117 -0.295 0.000 0.998 85 I CA -2.318 58.696 61.300 -0.477 0.000 1.227 85 I CB 1.435 39.229 38.000 -0.343 0.000 1.368 85 I HN -0.248 nan 8.210 nan 0.000 0.466 86 P HA 0.050 nan 4.420 nan 0.000 0.270 86 P C -0.189 177.158 177.300 0.078 0.000 1.223 86 P CA -0.122 62.822 63.100 -0.260 0.000 0.785 86 P CB 1.099 32.562 31.700 -0.395 0.000 0.923 87 D N 0.937 121.406 120.400 0.115 0.000 2.133 87 D HA -0.196 4.447 4.640 0.004 0.000 0.195 87 D C 1.401 177.814 176.300 0.188 0.000 0.997 87 D CA 1.742 55.859 54.000 0.195 0.000 0.840 87 D CB -0.523 40.349 40.800 0.119 0.000 0.947 87 D HN 0.542 nan 8.370 nan 0.000 0.452 88 D N -0.405 120.060 120.400 0.109 0.000 2.117 88 D HA -0.235 4.407 4.640 0.004 0.000 0.197 88 D C 2.146 178.511 176.300 0.109 0.000 0.987 88 D CA 0.888 54.935 54.000 0.078 0.000 0.829 88 D CB -1.136 39.705 40.800 0.068 0.000 0.961 88 D HN 0.361 nan 8.370 nan 0.000 0.460 89 Y N 0.171 120.473 120.300 0.002 0.000 2.181 89 Y HA -0.156 4.396 4.550 0.003 0.000 0.288 89 Y C 1.981 177.841 175.900 -0.065 0.000 1.146 89 Y CA 1.586 59.663 58.100 -0.038 0.000 1.164 89 Y CB -0.484 37.893 38.460 -0.138 0.000 0.982 89 Y HN -0.128 nan 8.280 nan 0.000 0.515 90 F N -0.976 119.095 119.950 0.201 0.000 2.216 90 F HA -0.226 4.304 4.527 0.004 0.000 0.300 90 F C 2.365 178.208 175.800 0.073 0.000 1.085 90 F CA 1.457 59.539 58.000 0.138 0.000 1.326 90 F CB -0.877 38.217 39.000 0.156 0.000 1.027 90 F HN -0.106 nan 8.300 nan 0.000 0.497 91 V N -0.670 119.379 119.914 0.225 0.000 2.287 91 V HA -0.292 3.830 4.120 0.004 0.000 0.248 91 V C 2.251 178.514 176.094 0.282 0.000 1.053 91 V CA 1.718 64.139 62.300 0.201 0.000 1.027 91 V CB -0.742 30.967 31.823 -0.190 0.000 0.646 91 V HN 0.164 nan 8.190 nan 0.000 0.447 92 V N -0.653 119.342 119.914 0.136 0.000 2.307 92 V HA -0.206 3.916 4.120 0.004 0.000 0.245 92 V C 2.326 178.469 176.094 0.081 0.000 1.045 92 V CA 1.823 64.239 62.300 0.194 0.000 1.024 92 V CB -0.583 31.209 31.823 -0.051 0.000 0.651 92 V HN 0.474 nan 8.190 nan 0.000 0.449 93 L N -0.025 121.100 121.223 -0.164 0.000 2.042 93 L HA -0.129 4.213 4.340 0.004 0.000 0.210 93 L C 2.342 179.171 176.870 -0.068 0.000 1.076 93 L CA 1.801 56.545 54.840 -0.160 0.000 0.749 93 L CB -0.426 41.485 42.059 -0.246 0.000 0.893 93 L HN 0.129 nan 8.230 nan 0.000 0.432 94 V N -0.359 119.501 119.914 -0.091 0.000 2.307 94 V HA -0.195 3.927 4.120 0.004 0.000 0.245 94 V C 2.602 178.323 176.094 -0.621 0.000 1.045 94 V CA 1.721 63.814 62.300 -0.346 0.000 1.024 94 V CB -1.565 29.964 31.823 -0.490 0.000 0.651 94 V HN 0.613 nan 8.190 nan 0.000 0.449 95 G N -0.107 108.314 108.800 -0.633 0.000 2.476 95 G HA2 -0.302 3.660 3.960 0.004 0.000 0.218 95 G HA3 -0.302 3.660 3.960 0.004 0.000 0.218 95 G C 1.200 175.841 174.900 -0.431 0.000 1.164 95 G CA 1.306 45.867 45.100 -0.899 0.000 0.768 95 G HN 0.517 nan 8.290 nan 0.000 0.560 96 D N -0.158 120.182 120.400 -0.100 0.000 2.097 96 D HA -0.101 4.541 4.640 0.004 0.000 0.195 96 D C 2.327 178.652 176.300 0.042 0.000 0.989 96 D CA 0.696 54.720 54.000 0.039 0.000 0.827 96 D CB -0.331 40.514 40.800 0.075 0.000 0.966 96 D HN 0.208 nan 8.370 nan 0.000 0.456 97 M N 0.381 119.970 119.600 -0.018 0.000 2.117 97 M HA -0.131 4.351 4.480 0.004 0.000 0.262 97 M C 1.965 178.249 176.300 -0.026 0.000 1.065 97 M CA 1.279 56.583 55.300 0.006 0.000 1.114 97 M CB -0.410 32.185 32.600 -0.007 0.000 1.361 97 M HN 0.004 nan 8.290 nan 0.000 0.408 98 I N 0.115 120.598 120.570 -0.145 0.000 2.226 98 I HA -0.307 3.865 4.170 0.004 0.000 0.245 98 I C 2.169 178.296 176.117 0.016 0.000 1.100 98 I CA 1.740 62.970 61.300 -0.116 0.000 1.374 98 I CB -0.735 37.119 38.000 -0.242 0.000 1.057 98 I HN 0.316 nan 8.210 nan 0.000 0.413 99 T N 0.169 114.754 114.554 0.051 0.000 2.684 99 T HA -0.176 4.176 4.350 0.004 0.000 0.267 99 T C 1.810 176.698 174.700 0.314 0.000 1.036 99 T CA 1.261 63.486 62.100 0.208 0.000 1.148 99 T CB -0.230 68.763 68.868 0.207 0.000 0.863 99 T HN 0.322 nan 8.240 nan 0.000 0.436 100 E N 1.128 121.476 120.200 0.246 0.000 2.085 100 E HA -0.126 4.226 4.350 0.004 0.000 0.194 100 E C 2.299 179.012 176.600 0.189 0.000 0.994 100 E CA 0.863 57.426 56.400 0.273 0.000 0.801 100 E CB -0.208 29.637 29.700 0.241 0.000 0.743 100 E HN 0.512 nan 8.360 nan 0.000 0.453 101 E N 0.285 120.548 120.200 0.105 0.000 2.338 101 E HA -0.070 4.282 4.350 0.004 0.000 0.197 101 E C 1.389 177.976 176.600 -0.022 0.000 1.007 101 E CA 0.505 56.926 56.400 0.035 0.000 0.849 101 E CB -0.045 29.663 29.700 0.013 0.000 0.774 101 E HN 0.132 nan 8.360 nan 0.000 0.506 102 A N 1.050 123.845 122.820 -0.041 0.000 2.291 102 A HA 0.028 4.351 4.320 0.004 0.000 0.220 102 A C 1.848 179.087 177.584 -0.575 0.000 1.262 102 A CA -0.099 51.801 52.037 -0.229 0.000 0.867 102 A CB -0.491 18.408 19.000 -0.168 0.000 0.888 102 A HN 0.156 nan 8.150 nan 0.000 0.487 103 L N 0.813 121.846 121.223 -0.316 0.000 2.064 103 L HA -0.134 4.208 4.340 0.004 0.000 0.216 103 L C -0.797 175.937 176.870 -0.227 0.000 1.077 103 L CA 2.686 57.385 54.840 -0.235 0.000 0.766 103 L CB -1.179 40.852 42.059 -0.045 0.000 0.890 103 L HN 0.206 nan 8.230 nan 0.000 0.435 104 P HA -0.149 nan 4.420 nan 0.000 0.216 104 P C 1.645 178.882 177.300 -0.106 0.000 1.150 104 P CA 2.035 65.078 63.100 -0.095 0.000 0.843 104 P CB -0.271 31.381 31.700 -0.080 0.000 0.787 105 T N -1.397 113.009 114.554 -0.246 0.000 2.699 105 T HA -0.204 4.148 4.350 0.004 0.000 0.268 105 T C 1.439 176.148 174.700 0.014 0.000 1.036 105 T CA 1.595 63.591 62.100 -0.173 0.000 1.147 105 T CB -0.950 67.757 68.868 -0.267 0.000 0.862 105 T HN 0.095 nan 8.240 nan 0.000 0.446 106 Y N 0.477 120.876 120.300 0.165 0.000 2.243 106 Y HA 0.228 4.781 4.550 0.004 0.000 0.293 106 Y C 2.422 178.451 175.900 0.216 0.000 1.124 106 Y CA -0.317 57.919 58.100 0.228 0.000 1.159 106 Y CB -1.006 37.705 38.460 0.418 0.000 1.008 106 Y HN 0.147 nan 8.280 nan 0.000 0.527 107 M N -0.664 119.156 119.600 0.366 0.000 2.159 107 M HA -0.220 4.262 4.480 0.004 0.000 0.263 107 M C 2.100 178.489 176.300 0.149 0.000 1.063 107 M CA 1.685 57.148 55.300 0.272 0.000 1.110 107 M CB -0.140 32.589 32.600 0.215 0.000 1.374 107 M HN 0.158 nan 8.290 nan 0.000 0.411 108 S N 0.494 116.255 115.700 0.103 0.000 2.382 108 S HA -0.170 4.303 4.470 0.004 0.000 0.228 108 S C 1.807 176.430 174.600 0.038 0.000 1.027 108 S CA 1.437 59.670 58.200 0.055 0.000 0.991 108 S CB -0.318 62.900 63.200 0.029 0.000 0.823 108 S HN 0.556 nan 8.310 nan 0.000 0.469 109 M N 0.943 120.578 119.600 0.059 0.000 2.065 109 M HA -0.121 4.361 4.480 0.004 0.000 0.259 109 M C 1.851 178.125 176.300 -0.044 0.000 1.069 109 M CA 1.652 56.955 55.300 0.004 0.000 1.110 109 M CB -0.481 32.140 32.600 0.035 0.000 1.328 109 M HN 0.307 nan 8.290 nan 0.000 0.405 110 L N 0.230 121.449 121.223 -0.006 0.000 2.083 110 L HA -0.232 4.110 4.340 0.004 0.000 0.209 110 L C 1.667 178.532 176.870 -0.009 0.000 1.083 110 L CA 0.953 55.779 54.840 -0.023 0.000 0.752 110 L CB -0.760 41.335 42.059 0.060 0.000 0.899 110 L HN 0.354 nan 8.230 nan 0.000 0.433 111 N N -0.166 118.550 118.700 0.028 0.000 2.449 111 N HA -0.017 4.725 4.740 0.004 0.000 0.191 111 N C 1.356 176.865 175.510 -0.002 0.000 1.161 111 N CA 0.470 53.537 53.050 0.029 0.000 0.863 111 N CB 0.164 38.685 38.487 0.056 0.000 0.980 111 N HN 0.295 nan 8.380 nan 0.000 0.458 112 R N -0.878 119.599 120.500 -0.038 0.000 2.362 112 R HA 0.186 4.528 4.340 0.004 0.000 0.227 112 R C -0.052 176.185 176.300 -0.104 0.000 0.905 112 R CA -0.104 55.959 56.100 -0.061 0.000 1.067 112 R CB 0.228 30.474 30.300 -0.090 0.000 1.078 112 R HN 0.026 nan 8.270 nan 0.000 0.516 113 C N 2.971 122.185 119.300 -0.143 0.000 2.373 113 C HA 0.143 4.605 4.460 0.004 0.000 0.354 113 C C -0.183 174.668 174.990 -0.232 0.000 1.249 113 C CA -1.085 57.785 59.018 -0.246 0.000 1.784 113 C CB -0.556 26.962 27.740 -0.370 0.000 2.408 113 C HN 0.351 nan 8.230 nan 0.000 0.542 114 D N 3.568 123.851 120.400 -0.194 0.000 2.533 114 D HA 0.310 4.953 4.640 0.004 0.000 0.236 114 D C 1.224 177.323 176.300 -0.335 0.000 1.137 114 D CA 1.971 55.876 54.000 -0.159 0.000 0.867 114 D CB 0.525 41.287 40.800 -0.063 0.000 1.170 114 D HN 1.091 nan 8.370 nan 0.000 0.474 115 G N 2.104 110.764 108.800 -0.232 0.000 2.253 115 G HA2 -0.347 3.615 3.960 0.004 0.000 0.251 115 G HA3 -0.347 3.615 3.960 0.004 0.000 0.251 115 G C 0.876 175.579 174.900 -0.327 0.000 0.998 115 G CA 0.607 45.542 45.100 -0.276 0.000 0.621 115 G HN 0.619 nan 8.290 nan 0.000 0.524 116 I N -1.186 119.183 120.570 -0.335 0.000 4.592 116 I HA 0.462 4.635 4.170 0.004 0.000 0.329 116 I C 0.925 177.074 176.117 0.054 0.000 1.309 116 I CA 0.467 61.668 61.300 -0.166 0.000 1.243 116 I CB 0.183 38.014 38.000 -0.281 0.000 1.241 116 I HN 0.283 nan 8.210 nan 0.000 0.434 117 K N 2.293 122.686 120.400 -0.012 0.000 2.527 117 K HA -0.050 4.272 4.320 0.004 0.000 0.278 117 K C -0.262 176.390 176.600 0.088 0.000 0.981 117 K CA -0.029 56.281 56.287 0.039 0.000 1.009 117 K CB 0.318 32.822 32.500 0.006 0.000 0.895 117 K HN 0.152 nan 8.250 nan 0.000 0.493 118 D N 2.585 123.046 120.400 0.102 0.000 2.358 118 D HA -0.029 4.613 4.640 0.004 0.000 0.258 118 D C 0.423 176.768 176.300 0.074 0.000 1.223 118 D CA 0.022 54.084 54.000 0.103 0.000 0.886 118 D CB 0.852 41.714 40.800 0.102 0.000 1.120 118 D HN 0.509 nan 8.370 nan 0.000 0.482 119 E N 1.813 122.056 120.200 0.072 0.000 2.285 119 E HA -0.070 4.282 4.350 0.004 0.000 0.194 119 E C 1.443 178.070 176.600 0.045 0.000 0.997 119 E CA 0.886 57.319 56.400 0.054 0.000 0.845 119 E CB 0.296 30.028 29.700 0.054 0.000 0.782 119 E HN 0.671 nan 8.360 nan 0.000 0.491 120 T N -5.260 109.322 114.554 0.048 0.000 2.969 120 T HA 0.371 4.723 4.350 0.004 0.000 0.258 120 T C 1.451 176.174 174.700 0.037 0.000 0.962 120 T CA 0.678 62.801 62.100 0.038 0.000 0.903 120 T CB 1.054 69.944 68.868 0.037 0.000 1.177 120 T HN 0.168 nan 8.240 nan 0.000 0.511 121 G N 1.259 110.086 108.800 0.045 0.000 2.213 121 G HA2 0.022 3.984 3.960 0.004 0.000 0.226 121 G HA3 0.022 3.984 3.960 0.004 0.000 0.226 121 G C 0.606 175.532 174.900 0.043 0.000 0.992 121 G CA -0.021 45.104 45.100 0.042 0.000 0.632 121 G HN 1.570 nan 8.290 nan 0.000 0.511 122 A N -0.010 122.836 122.820 0.044 0.000 2.569 122 A HA 0.626 4.948 4.320 0.004 0.000 0.284 122 A C 0.230 177.844 177.584 0.049 0.000 0.948 122 A CA 0.987 53.049 52.037 0.042 0.000 1.007 122 A CB 0.165 19.182 19.000 0.029 0.000 1.232 122 A HN 0.507 nan 8.150 nan 0.000 0.530 123 E N 2.064 122.301 120.200 0.063 0.000 2.465 123 E HA 0.064 4.416 4.350 0.004 0.000 0.260 123 E C -1.654 174.990 176.600 0.073 0.000 0.980 123 E CA -1.148 55.295 56.400 0.070 0.000 0.927 123 E CB 0.813 30.566 29.700 0.089 0.000 0.934 123 E HN 0.255 nan 8.360 nan 0.000 0.459 124 P HA 0.027 nan 4.420 nan 0.000 0.244 124 P C -0.511 176.820 177.300 0.053 0.000 1.632 124 P CA -0.077 63.052 63.100 0.049 0.000 0.944 124 P CB -0.135 31.586 31.700 0.034 0.000 1.569 125 S N -1.023 114.727 115.700 0.083 0.000 2.617 125 S HA 0.500 4.973 4.470 0.004 0.000 0.269 125 S C 1.637 176.263 174.600 0.043 0.000 1.292 125 S CA -0.090 58.161 58.200 0.086 0.000 1.010 125 S CB 1.367 64.675 63.200 0.181 0.000 0.944 125 S HN 0.087 nan 8.310 nan 0.000 0.536 126 A N 1.395 124.160 122.820 -0.092 0.000 1.883 126 A HA -0.061 4.261 4.320 0.004 0.000 0.217 126 A C 1.754 179.287 177.584 -0.084 0.000 1.186 126 A CA 1.466 53.378 52.037 -0.209 0.000 0.624 126 A CB -1.369 17.331 19.000 -0.500 0.000 0.822 126 A HN 0.999 nan 8.150 nan 0.000 0.444 127 W N -0.433 120.980 121.300 0.188 0.000 2.355 127 W HA -0.024 4.638 4.660 0.003 0.000 0.309 127 W C 2.794 179.469 176.519 0.261 0.000 1.206 127 W CA 0.984 58.471 57.345 0.237 0.000 1.284 127 W CB -0.324 29.265 29.460 0.216 0.000 1.145 127 W HN 0.372 nan 8.180 nan 0.000 0.502 128 A N 0.151 123.207 122.820 0.395 0.000 1.898 128 A HA -0.176 4.146 4.320 0.004 0.000 0.216 128 A C 1.912 179.630 177.584 0.224 0.000 1.181 128 A CA 1.680 53.882 52.037 0.275 0.000 0.620 128 A CB -0.843 18.274 19.000 0.196 0.000 0.819 128 A HN 0.270 nan 8.150 nan 0.000 0.442 129 M N -1.492 118.219 119.600 0.186 0.000 2.108 129 M HA -0.189 4.293 4.480 0.004 0.000 0.261 129 M C 2.234 178.637 176.300 0.171 0.000 1.066 129 M CA 1.810 57.191 55.300 0.134 0.000 1.107 129 M CB -0.381 32.271 32.600 0.087 0.000 1.356 129 M HN 0.820 nan 8.290 nan 0.000 0.406 130 W N 1.442 122.799 121.300 0.095 0.000 2.333 130 W HA -0.202 4.461 4.660 0.004 0.000 0.316 130 W C 1.870 178.507 176.519 0.197 0.000 1.215 130 W CA 2.149 59.566 57.345 0.120 0.000 1.278 130 W CB -0.821 28.705 29.460 0.110 0.000 1.154 130 W HN 0.174 nan 8.180 nan 0.000 0.486 131 T N 1.506 116.262 114.554 0.337 0.000 2.665 131 T HA -0.250 4.102 4.350 0.004 0.000 0.268 131 T C 1.912 176.709 174.700 0.163 0.000 1.035 131 T CA 2.304 64.564 62.100 0.267 0.000 1.151 131 T CB -0.393 68.659 68.868 0.307 0.000 0.862 131 T HN 0.199 nan 8.240 nan 0.000 0.438 132 R N 0.772 121.338 120.500 0.111 0.000 2.075 132 R HA 0.073 4.415 4.340 0.004 0.000 0.232 132 R C 2.858 179.147 176.300 -0.019 0.000 1.126 132 R CA 1.266 57.401 56.100 0.059 0.000 0.963 132 R CB -0.482 29.848 30.300 0.050 0.000 0.858 132 R HN 0.373 nan 8.270 nan 0.000 0.435 133 A N 0.482 123.255 122.820 -0.078 0.000 1.898 133 A HA -0.194 4.128 4.320 0.004 0.000 0.216 133 A C 1.908 179.340 177.584 -0.253 0.000 1.181 133 A CA 1.076 53.019 52.037 -0.156 0.000 0.620 133 A CB -0.825 18.082 19.000 -0.155 0.000 0.819 133 A HN 0.609 nan 8.150 nan 0.000 0.442 134 W N 1.272 122.191 121.300 -0.635 0.000 2.335 134 W HA -0.183 4.480 4.660 0.004 0.000 0.311 134 W C 2.124 178.425 176.519 -0.363 0.000 1.213 134 W CA 2.621 59.535 57.345 -0.719 0.000 1.274 134 W CB -0.503 28.357 29.460 -1.001 0.000 1.148 134 W HN 0.267 nan 8.180 nan 0.000 0.498 135 T N 0.768 115.301 114.554 -0.034 0.000 2.746 135 T HA -0.220 4.132 4.350 0.004 0.000 0.267 135 T C 1.955 176.483 174.700 -0.287 0.000 1.039 135 T CA 2.059 64.066 62.100 -0.155 0.000 1.142 135 T CB -0.979 67.952 68.868 0.106 0.000 0.866 135 T HN 0.288 nan 8.240 nan 0.000 0.444 136 A N 1.557 124.249 122.820 -0.214 0.000 1.902 136 A HA -0.150 4.172 4.320 0.004 0.000 0.217 136 A C 2.229 179.635 177.584 -0.297 0.000 1.181 136 A CA 1.606 53.516 52.037 -0.210 0.000 0.623 136 A CB -0.513 18.395 19.000 -0.154 0.000 0.818 136 A HN 0.564 nan 8.150 nan 0.000 0.443 137 E N -0.527 119.458 120.200 -0.358 0.000 2.072 137 E HA -0.162 4.190 4.350 0.004 0.000 0.191 137 E C 1.940 178.183 176.600 -0.596 0.000 0.985 137 E CA 1.017 57.184 56.400 -0.388 0.000 0.801 137 E CB -0.128 29.442 29.700 -0.216 0.000 0.750 137 E HN 0.517 nan 8.360 nan 0.000 0.452 138 E N 0.828 120.544 120.200 -0.807 0.000 2.153 138 E HA -0.180 4.172 4.350 0.004 0.000 0.194 138 E C 1.752 177.994 176.600 -0.597 0.000 0.988 138 E CA 0.674 56.468 56.400 -1.011 0.000 0.811 138 E CB -0.313 28.747 29.700 -1.065 0.000 0.746 138 E HN 0.167 nan 8.360 nan 0.000 0.466 139 N N 1.263 119.732 118.700 -0.386 0.000 2.205 139 N HA -0.157 4.585 4.740 0.004 0.000 0.186 139 N C 1.658 177.101 175.510 -0.113 0.000 1.015 139 N CA 1.079 54.011 53.050 -0.197 0.000 0.862 139 N CB 0.034 38.425 38.487 -0.160 0.000 0.986 139 N HN 0.052 nan 8.380 nan 0.000 0.429 140 R N -1.087 119.320 120.500 -0.155 0.000 2.148 140 R HA -0.054 4.288 4.340 0.004 0.000 0.227 140 R C 1.910 178.383 176.300 0.288 0.000 1.103 140 R CA 1.334 57.425 56.100 -0.016 0.000 0.983 140 R CB -0.437 29.664 30.300 -0.333 0.000 0.874 140 R HN 0.606 nan 8.270 nan 0.000 0.451 141 H N -0.913 118.229 119.070 0.120 0.000 2.293 141 H HA -0.065 4.493 4.556 0.003 0.000 0.300 141 H C 2.332 177.736 175.328 0.126 0.000 1.082 141 H CA 0.689 56.842 56.048 0.175 0.000 1.308 141 H CB -0.095 29.735 29.762 0.113 0.000 1.375 141 H HN 0.367 nan 8.280 nan 0.000 0.495 142 G N 0.461 109.390 108.800 0.215 0.000 2.402 142 G HA2 -0.303 3.659 3.960 0.004 0.000 0.216 142 G HA3 -0.303 3.659 3.960 0.004 0.000 0.216 142 G C 1.324 176.298 174.900 0.124 0.000 1.162 142 G CA 1.080 46.263 45.100 0.139 0.000 0.777 142 G HN 0.332 nan 8.290 nan 0.000 0.539 143 D N 0.124 120.594 120.400 0.118 0.000 2.092 143 D HA -0.132 4.510 4.640 0.004 0.000 0.193 143 D C 2.370 178.767 176.300 0.161 0.000 0.994 143 D CA 0.879 54.945 54.000 0.110 0.000 0.828 143 D CB -0.334 40.519 40.800 0.089 0.000 0.963 143 D HN 0.155 nan 8.370 nan 0.000 0.450 144 L N 0.278 121.636 121.223 0.224 0.000 1.994 144 L HA -0.051 4.291 4.340 0.004 0.000 0.208 144 L C 2.323 179.323 176.870 0.217 0.000 1.071 144 L CA 1.539 56.527 54.840 0.247 0.000 0.745 144 L CB -0.799 41.440 42.059 0.300 0.000 0.892 144 L HN 0.163 nan 8.230 nan 0.000 0.431 145 L N -0.191 121.140 121.223 0.179 0.000 2.083 145 L HA -0.209 4.133 4.340 0.004 0.000 0.209 145 L C 2.501 179.501 176.870 0.216 0.000 1.083 145 L CA 1.350 56.301 54.840 0.185 0.000 0.752 145 L CB -0.904 41.230 42.059 0.125 0.000 0.899 145 L HN 0.480 nan 8.230 nan 0.000 0.433 146 N N 0.977 119.774 118.700 0.161 0.000 2.043 146 N HA -0.214 4.528 4.740 0.004 0.000 0.193 146 N C 1.781 177.397 175.510 0.177 0.000 1.037 146 N CA 1.691 54.821 53.050 0.132 0.000 0.851 146 N CB 0.055 38.588 38.487 0.078 0.000 1.027 146 N HN 0.296 nan 8.380 nan 0.000 0.422 147 K N -0.789 119.723 120.400 0.188 0.000 2.148 147 K HA -0.154 4.168 4.320 0.004 0.000 0.204 147 K C 2.052 178.812 176.600 0.267 0.000 1.050 147 K CA 0.843 57.266 56.287 0.226 0.000 0.942 147 K CB -0.291 32.325 32.500 0.193 0.000 0.724 147 K HN 0.262 nan 8.250 nan 0.000 0.446 148 Y N 1.725 122.134 120.300 0.180 0.000 2.097 148 Y HA -0.229 4.324 4.550 0.005 0.000 0.282 148 Y C 1.744 177.756 175.900 0.187 0.000 1.152 148 Y CA 1.482 59.684 58.100 0.171 0.000 1.136 148 Y CB -0.295 38.250 38.460 0.142 0.000 0.975 148 Y HN -0.080 nan 8.280 nan 0.000 0.498 149 L N -1.049 120.248 121.223 0.123 0.000 2.093 149 L HA -0.218 4.124 4.340 0.004 0.000 0.208 149 L C 2.357 179.223 176.870 -0.006 0.000 1.085 149 L CA 1.586 56.464 54.840 0.063 0.000 0.755 149 L CB -0.838 41.334 42.059 0.187 0.000 0.904 149 L HN 0.358 nan 8.230 nan 0.000 0.435 150 Y N 0.896 121.175 120.300 -0.034 0.000 2.097 150 Y HA -0.263 4.289 4.550 0.002 0.000 0.282 150 Y C 2.285 178.148 175.900 -0.063 0.000 1.152 150 Y CA 1.666 59.751 58.100 -0.026 0.000 1.136 150 Y CB -0.300 38.168 38.460 0.013 0.000 0.975 150 Y HN -0.014 nan 8.280 nan 0.000 0.498 151 L N 0.174 121.310 121.223 -0.146 0.000 2.201 151 L HA -0.179 4.163 4.340 0.004 0.000 0.212 151 L C 2.721 179.408 176.870 -0.306 0.000 1.105 151 L CA 1.310 56.000 54.840 -0.250 0.000 0.775 151 L CB -0.877 41.144 42.059 -0.064 0.000 0.913 151 L HN 0.403 nan 8.230 nan 0.000 0.440 152 S N 0.076 115.556 115.700 -0.366 0.000 2.400 152 S HA -0.132 4.340 4.470 0.004 0.000 0.232 152 S C 1.823 176.268 174.600 -0.259 0.000 1.025 152 S CA 0.922 58.916 58.200 -0.344 0.000 0.993 152 S CB -0.654 62.315 63.200 -0.384 0.000 0.808 152 S HN 0.558 nan 8.310 nan 0.000 0.478 153 G N 1.246 109.894 108.800 -0.253 0.000 2.155 153 G HA2 -0.269 3.693 3.960 0.004 0.000 0.257 153 G HA3 -0.269 3.693 3.960 0.004 0.000 0.257 153 G C 0.902 175.707 174.900 -0.158 0.000 0.983 153 G CA 0.467 45.453 45.100 -0.189 0.000 0.676 153 G HN 0.492 nan 8.290 nan 0.000 0.528 154 R N -0.616 119.720 120.500 -0.273 0.000 2.312 154 R HA 0.333 4.675 4.340 0.004 0.000 0.205 154 R C 1.075 177.266 176.300 -0.181 0.000 0.904 154 R CA 1.220 57.078 56.100 -0.404 0.000 1.052 154 R CB 0.317 29.935 30.300 -1.137 0.000 1.014 154 R HN 1.030 nan 8.270 nan 0.000 0.503 155 V N -2.380 117.504 119.914 -0.049 0.000 3.078 155 V HA 0.435 4.557 4.120 0.004 0.000 0.311 155 V C -0.774 175.195 176.094 -0.209 0.000 1.138 155 V CA -1.345 60.908 62.300 -0.079 0.000 1.007 155 V CB 2.825 34.608 31.823 -0.066 0.000 1.045 155 V HN -0.197 nan 8.190 nan 0.000 0.432 156 D N 3.242 123.229 120.400 -0.688 0.000 2.422 156 D HA 0.272 4.914 4.640 0.004 0.000 0.227 156 D C 1.046 177.231 176.300 -0.191 0.000 1.190 156 D CA -0.341 53.248 54.000 -0.685 0.000 0.905 156 D CB 1.267 41.449 40.800 -1.030 0.000 1.034 156 D HN 0.529 nan 8.370 nan 0.000 0.507 157 M N 2.762 122.335 119.600 -0.044 0.000 2.159 157 M HA -0.112 4.370 4.480 0.004 0.000 0.263 157 M C 1.961 178.276 176.300 0.025 0.000 1.063 157 M CA 1.048 56.365 55.300 0.028 0.000 1.110 157 M CB -0.677 32.004 32.600 0.135 0.000 1.374 157 M HN 0.440 nan 8.290 nan 0.000 0.411 158 R N 0.330 120.848 120.500 0.030 0.000 2.096 158 R HA -0.140 4.202 4.340 0.004 0.000 0.235 158 R C 2.104 178.422 176.300 0.030 0.000 1.127 158 R CA 1.121 57.240 56.100 0.032 0.000 0.968 158 R CB 0.137 30.462 30.300 0.043 0.000 0.861 158 R HN 0.195 nan 8.270 nan 0.000 0.440 159 K N 0.422 120.838 120.400 0.027 0.000 2.097 159 K HA -0.087 4.236 4.320 0.004 0.000 0.205 159 K C 2.077 178.770 176.600 0.154 0.000 1.050 159 K CA 1.023 57.362 56.287 0.086 0.000 0.938 159 K CB -0.204 32.347 32.500 0.085 0.000 0.718 159 K HN 0.291 nan 8.250 nan 0.000 0.442 160 I N 1.143 121.759 120.570 0.077 0.000 2.226 160 I HA -0.268 3.904 4.170 0.004 0.000 0.245 160 I C 2.132 178.249 176.117 -0.000 0.000 1.100 160 I CA 1.347 62.628 61.300 -0.032 0.000 1.374 160 I CB -0.239 37.675 38.000 -0.144 0.000 1.057 160 I HN 0.205 nan 8.210 nan 0.000 0.413 161 E N 0.818 121.023 120.200 0.009 0.000 2.077 161 E HA -0.234 4.118 4.350 0.004 0.000 0.193 161 E C 2.183 178.787 176.600 0.007 0.000 0.989 161 E CA 1.158 57.560 56.400 0.003 0.000 0.800 161 E CB -0.005 29.695 29.700 0.001 0.000 0.746 161 E HN 0.369 nan 8.360 nan 0.000 0.452 162 K N 0.025 120.440 120.400 0.025 0.000 2.032 162 K HA -0.130 4.192 4.320 0.004 0.000 0.209 162 K C 2.287 178.956 176.600 0.114 0.000 1.048 162 K CA 1.715 58.008 56.287 0.011 0.000 0.927 162 K CB -0.169 32.362 32.500 0.052 0.000 0.712 162 K HN 0.085 nan 8.250 nan 0.000 0.441 163 T N 1.674 116.353 114.554 0.207 0.000 2.684 163 T HA -0.139 4.213 4.350 0.004 0.000 0.267 163 T C 1.902 176.726 174.700 0.207 0.000 1.036 163 T CA 1.357 63.633 62.100 0.294 0.000 1.148 163 T CB -0.241 68.847 68.868 0.367 0.000 0.863 163 T HN 0.144 nan 8.240 nan 0.000 0.436 164 I N 0.906 121.533 120.570 0.096 0.000 2.226 164 I HA -0.224 3.948 4.170 0.004 0.000 0.245 164 I C 2.881 179.024 176.117 0.042 0.000 1.100 164 I CA 1.379 62.709 61.300 0.050 0.000 1.374 164 I CB -0.417 37.584 38.000 0.003 0.000 1.057 164 I HN 0.297 nan 8.210 nan 0.000 0.413 165 Q N 0.147 119.951 119.800 0.007 0.000 2.079 165 Q HA -0.228 4.115 4.340 0.004 0.000 0.200 165 Q C 2.330 178.319 176.000 -0.019 0.000 0.974 165 Q CA 1.723 57.496 55.803 -0.050 0.000 0.840 165 Q CB -0.087 28.573 28.738 -0.129 0.000 0.898 165 Q HN 0.430 nan 8.270 nan 0.000 0.430 166 Y N 0.271 120.606 120.300 0.058 0.000 2.128 166 Y HA -0.268 4.285 4.550 0.005 0.000 0.284 166 Y C 2.100 178.042 175.900 0.071 0.000 1.154 166 Y CA 1.287 59.443 58.100 0.093 0.000 1.149 166 Y CB -0.500 38.059 38.460 0.165 0.000 0.976 166 Y HN 0.225 nan 8.280 nan 0.000 0.505 167 L N -0.037 121.321 121.223 0.225 0.000 2.017 167 L HA -0.181 4.162 4.340 0.004 0.000 0.208 167 L C 2.091 178.998 176.870 0.061 0.000 1.073 167 L CA 1.671 56.588 54.840 0.128 0.000 0.745 167 L CB -0.798 41.328 42.059 0.112 0.000 0.894 167 L HN 0.204 nan 8.230 nan 0.000 0.432 168 I N -0.761 119.830 120.570 0.034 0.000 2.315 168 I HA -0.194 3.978 4.170 0.004 0.000 0.248 168 I C 2.428 178.549 176.117 0.006 0.000 1.117 168 I CA 1.196 62.491 61.300 -0.009 0.000 1.404 168 I CB -1.028 36.953 38.000 -0.032 0.000 1.071 168 I HN 0.410 nan 8.210 nan 0.000 0.419 169 G N -0.175 108.644 108.800 0.031 0.000 2.422 169 G HA2 -0.204 3.759 3.960 0.004 0.000 0.218 169 G HA3 -0.204 3.759 3.960 0.004 0.000 0.218 169 G C 1.764 176.690 174.900 0.044 0.000 1.146 169 G CA 0.902 46.025 45.100 0.038 0.000 0.769 169 G HN 0.343 nan 8.290 nan 0.000 0.547 170 S N -0.149 115.586 115.700 0.058 0.000 2.414 170 S HA 0.311 4.783 4.470 0.004 0.000 0.227 170 S C 1.722 176.321 174.600 -0.003 0.000 1.022 170 S CA 0.959 59.174 58.200 0.025 0.000 0.958 170 S CB -0.304 62.904 63.200 0.014 0.000 0.797 170 S HN 1.176 nan 8.310 nan 0.000 0.493 171 G N 1.981 110.782 108.800 0.001 0.000 2.539 171 G HA2 -0.272 3.690 3.960 0.004 0.000 0.256 171 G HA3 -0.272 3.690 3.960 0.004 0.000 0.256 171 G C -0.314 174.592 174.900 0.010 0.000 1.233 171 G CA 0.311 45.414 45.100 0.006 0.000 0.936 171 G HN 0.712 nan 8.290 nan 0.000 0.571 172 M N -1.932 117.705 119.600 0.060 0.000 2.569 172 M HA 0.769 5.251 4.480 0.004 0.000 0.279 172 M C -1.847 174.556 176.300 0.173 0.000 1.253 172 M CA -0.700 54.694 55.300 0.157 0.000 0.867 172 M CB 2.599 35.350 32.600 0.251 0.000 1.727 172 M HN 0.488 nan 8.290 nan 0.000 0.467 173 D N 2.275 122.868 120.400 0.322 0.000 2.513 173 D HA 0.387 5.029 4.640 0.004 0.000 0.295 173 D C -0.028 176.227 176.300 -0.076 0.000 1.202 173 D CA -0.415 53.640 54.000 0.092 0.000 0.849 173 D CB 0.428 41.299 40.800 0.118 0.000 1.116 173 D HN 0.698 nan 8.370 nan 0.000 0.502 174 I N -1.272 119.206 120.570 -0.154 0.000 3.793 174 I HA 0.319 4.491 4.170 0.004 0.000 0.315 174 I C 0.536 176.480 176.117 -0.288 0.000 1.275 174 I CA -0.161 60.955 61.300 -0.306 0.000 1.214 174 I CB -0.234 37.424 38.000 -0.570 0.000 1.018 174 I HN 0.061 nan 8.210 nan 0.000 0.439 175 K N 0.981 121.258 120.400 -0.206 0.000 3.161 175 K HA -0.160 4.162 4.320 0.004 0.000 0.270 175 K C 0.914 177.417 176.600 -0.162 0.000 1.115 175 K CA 0.691 56.886 56.287 -0.153 0.000 0.789 175 K CB -2.074 30.361 32.500 -0.108 0.000 1.256 175 K HN 0.739 nan 8.250 nan 0.000 0.492 176 S N -0.388 115.184 115.700 -0.212 0.000 2.575 176 S HA 0.048 4.520 4.470 0.004 0.000 0.215 176 S C 0.348 174.841 174.600 -0.177 0.000 0.966 176 S CA 0.134 58.218 58.200 -0.194 0.000 0.911 176 S CB -0.117 62.929 63.200 -0.257 0.000 0.780 176 S HN 0.393 nan 8.310 nan 0.000 0.514 177 E N 1.326 121.419 120.200 -0.177 0.000 2.328 177 E HA -0.292 4.060 4.350 0.004 0.000 0.233 177 E C -0.133 176.324 176.600 -0.238 0.000 1.219 177 E CA 0.493 56.782 56.400 -0.185 0.000 0.717 177 E CB -2.560 27.062 29.700 -0.130 0.000 1.210 177 E HN 0.857 nan 8.360 nan 0.000 0.381 178 N N -1.584 116.953 118.700 -0.272 0.000 2.778 178 N HA -0.230 4.512 4.740 0.004 0.000 0.249 178 N C -0.313 175.058 175.510 -0.231 0.000 1.069 178 N CA 1.177 54.054 53.050 -0.287 0.000 0.831 178 N CB -0.665 37.536 38.487 -0.478 0.000 1.142 178 N HN 0.372 nan 8.380 nan 0.000 0.573 179 S N 0.201 115.771 115.700 -0.216 0.000 2.457 179 S HA 0.385 4.858 4.470 0.004 0.000 0.289 179 S C -1.314 173.087 174.600 -0.332 0.000 1.163 179 S CA -1.773 56.316 58.200 -0.184 0.000 1.078 179 S CB 1.200 64.364 63.200 -0.061 0.000 0.987 179 S HN -0.023 nan 8.310 nan 0.000 0.482 180 P HA -0.075 nan 4.420 nan 0.000 0.221 180 P C 0.578 177.575 177.300 -0.504 0.000 1.150 180 P CA 1.052 63.614 63.100 -0.895 0.000 0.800 180 P CB -0.041 30.838 31.700 -1.369 0.000 0.787 181 Y N 0.417 120.609 120.300 -0.178 0.000 2.089 181 Y HA -0.134 4.418 4.550 0.004 0.000 0.282 181 Y C 2.753 178.608 175.900 -0.075 0.000 1.139 181 Y CA 1.212 59.286 58.100 -0.045 0.000 1.123 181 Y CB -1.533 36.920 38.460 -0.012 0.000 0.980 181 Y HN -0.236 nan 8.280 nan 0.000 0.493 182 L N -0.886 120.382 121.223 0.075 0.000 2.046 182 L HA -0.169 4.173 4.340 0.004 0.000 0.208 182 L C 2.667 179.532 176.870 -0.010 0.000 1.077 182 L CA 1.379 56.238 54.840 0.032 0.000 0.747 182 L CB -1.228 40.821 42.059 -0.016 0.000 0.896 182 L HN 0.356 nan 8.230 nan 0.000 0.432 183 G N -0.278 108.422 108.800 -0.167 0.000 2.404 183 G HA2 -0.236 3.726 3.960 0.004 0.000 0.215 183 G HA3 -0.236 3.726 3.960 0.004 0.000 0.215 183 G C 1.325 176.149 174.900 -0.126 0.000 1.174 183 G CA 0.402 45.358 45.100 -0.240 0.000 0.780 183 G HN 0.152 nan 8.290 nan 0.000 0.537 184 F N 0.817 120.709 119.950 -0.096 0.000 2.186 184 F HA 0.187 4.716 4.527 0.003 0.000 0.299 184 F C 2.572 178.361 175.800 -0.019 0.000 1.090 184 F CA -0.253 57.692 58.000 -0.091 0.000 1.307 184 F CB -0.573 38.388 39.000 -0.065 0.000 1.019 184 F HN 0.064 nan 8.300 nan 0.000 0.489 185 I N -1.240 119.427 120.570 0.162 0.000 2.142 185 I HA -0.378 3.795 4.170 0.004 0.000 0.240 185 I C 2.454 178.752 176.117 0.303 0.000 1.078 185 I CA 1.614 63.023 61.300 0.182 0.000 1.343 185 I CB -0.605 37.455 38.000 0.101 0.000 1.046 185 I HN 0.082 nan 8.210 nan 0.000 0.405 186 Y N 1.719 122.087 120.300 0.114 0.000 2.128 186 Y HA -0.336 4.216 4.550 0.003 0.000 0.284 186 Y C 2.674 178.626 175.900 0.088 0.000 1.154 186 Y CA 2.444 60.596 58.100 0.086 0.000 1.149 186 Y CB -0.537 37.919 38.460 -0.007 0.000 0.976 186 Y HN 0.118 nan 8.280 nan 0.000 0.505 187 T N -0.886 113.707 114.554 0.065 0.000 2.904 187 T HA -0.133 4.219 4.350 0.004 0.000 0.267 187 T C 2.048 176.714 174.700 -0.057 0.000 1.059 187 T CA 1.274 63.266 62.100 -0.181 0.000 1.137 187 T CB -0.396 68.057 68.868 -0.691 0.000 0.879 187 T HN 0.302 nan 8.240 nan 0.000 0.467 188 S N 1.248 117.026 115.700 0.130 0.000 2.359 188 S HA -0.069 4.403 4.470 0.004 0.000 0.224 188 S C 1.608 176.323 174.600 0.192 0.000 1.035 188 S CA 1.013 59.383 58.200 0.283 0.000 1.018 188 S CB -0.530 62.965 63.200 0.491 0.000 0.876 188 S HN 0.440 nan 8.310 nan 0.000 0.448 189 F N 1.935 121.907 119.950 0.035 0.000 2.075 189 F HA -0.132 4.397 4.527 0.003 0.000 0.297 189 F C 2.638 178.377 175.800 -0.102 0.000 1.113 189 F CA 1.672 59.645 58.000 -0.045 0.000 1.218 189 F CB -0.506 38.451 39.000 -0.072 0.000 0.984 189 F HN 0.089 nan 8.300 nan 0.000 0.472 190 Q N 0.317 120.161 119.800 0.072 0.000 2.172 190 Q HA -0.130 4.212 4.340 0.004 0.000 0.200 190 Q C 2.092 178.127 176.000 0.057 0.000 0.964 190 Q CA 1.399 57.187 55.803 -0.026 0.000 0.855 190 Q CB -0.267 28.281 28.738 -0.317 0.000 0.918 190 Q HN 0.331 nan 8.270 nan 0.000 0.444 191 E N -0.198 120.079 120.200 0.128 0.000 2.106 191 E HA -0.188 4.164 4.350 0.004 0.000 0.192 191 E C 1.913 178.631 176.600 0.197 0.000 0.984 191 E CA 0.858 57.410 56.400 0.253 0.000 0.806 191 E CB -0.142 29.809 29.700 0.418 0.000 0.750 191 E HN 0.324 nan 8.360 nan 0.000 0.458 192 R N 0.742 121.297 120.500 0.091 0.000 2.096 192 R HA -0.085 4.257 4.340 0.004 0.000 0.235 192 R C 2.233 178.572 176.300 0.065 0.000 1.127 192 R CA 1.324 57.438 56.100 0.023 0.000 0.968 192 R CB -0.149 30.054 30.300 -0.162 0.000 0.861 192 R HN 0.107 nan 8.270 nan 0.000 0.440 193 A N 0.324 123.143 122.820 -0.001 0.000 1.877 193 A HA -0.196 4.126 4.320 0.004 0.000 0.216 193 A C 2.266 179.734 177.584 -0.194 0.000 1.186 193 A CA 2.186 54.156 52.037 -0.112 0.000 0.620 193 A CB -1.231 17.655 19.000 -0.190 0.000 0.822 193 A HN 0.659 nan 8.150 nan 0.000 0.443 194 T N -2.971 111.540 114.554 -0.071 0.000 2.788 194 T HA -0.186 4.166 4.350 0.004 0.000 0.268 194 T C 1.713 176.421 174.700 0.014 0.000 1.044 194 T CA 1.532 63.591 62.100 -0.067 0.000 1.139 194 T CB -0.585 68.356 68.868 0.123 0.000 0.867 194 T HN 0.385 nan 8.240 nan 0.000 0.454 195 F N 2.233 122.197 119.950 0.024 0.000 2.069 195 F HA 0.026 4.555 4.527 0.003 0.000 0.298 195 F C 2.027 177.829 175.800 0.004 0.000 1.113 195 F CA 0.978 59.005 58.000 0.045 0.000 1.214 195 F CB -0.565 38.443 39.000 0.014 0.000 0.978 195 F HN 0.100 nan 8.300 nan 0.000 0.474 196 I N -0.553 119.959 120.570 -0.097 0.000 2.163 196 I HA -0.357 3.815 4.170 0.004 0.000 0.243 196 I C 2.738 178.752 176.117 -0.171 0.000 1.085 196 I CA 1.645 62.850 61.300 -0.159 0.000 1.347 196 I CB -0.836 37.221 38.000 0.095 0.000 1.044 196 I HN 0.196 nan 8.210 nan 0.000 0.408 197 S N -0.468 115.143 115.700 -0.149 0.000 2.359 197 S HA -0.248 4.224 4.470 0.004 0.000 0.224 197 S C 1.926 176.381 174.600 -0.242 0.000 1.035 197 S CA 1.620 59.706 58.200 -0.189 0.000 1.018 197 S CB -0.367 62.642 63.200 -0.317 0.000 0.876 197 S HN 0.508 nan 8.310 nan 0.000 0.448 198 H N 0.184 119.153 119.070 -0.170 0.000 2.395 198 H HA 0.150 4.708 4.556 0.003 0.000 0.299 198 H C 2.335 177.511 175.328 -0.253 0.000 1.070 198 H CA 0.960 56.892 56.048 -0.194 0.000 1.356 198 H CB -0.152 29.502 29.762 -0.180 0.000 1.401 198 H HN 0.449 nan 8.280 nan 0.000 0.524 199 A N 1.202 123.845 122.820 -0.295 0.000 1.908 199 A HA -0.222 4.100 4.320 0.004 0.000 0.218 199 A C 2.027 179.500 177.584 -0.185 0.000 1.181 199 A CA 1.825 53.658 52.037 -0.340 0.000 0.627 199 A CB -0.263 18.373 19.000 -0.607 0.000 0.818 199 A HN 0.393 nan 8.150 nan 0.000 0.445 200 N N -0.158 118.452 118.700 -0.150 0.000 2.216 200 N HA -0.115 4.627 4.740 0.004 0.000 0.183 200 N C 1.949 177.449 175.510 -0.016 0.000 1.017 200 N CA 2.085 55.088 53.050 -0.079 0.000 0.861 200 N CB -0.766 37.687 38.487 -0.056 0.000 0.986 200 N HN 0.717 nan 8.380 nan 0.000 0.428 201 T N -1.435 113.117 114.554 -0.003 0.000 2.904 201 T HA 0.127 4.480 4.350 0.004 0.000 0.267 201 T C 2.020 176.806 174.700 0.143 0.000 1.059 201 T CA 0.997 63.159 62.100 0.103 0.000 1.137 201 T CB -0.249 68.606 68.868 -0.022 0.000 0.879 201 T HN 0.140 nan 8.240 nan 0.000 0.467 202 A N 2.142 124.968 122.820 0.009 0.000 1.898 202 A HA 0.008 4.330 4.320 0.004 0.000 0.216 202 A C 2.382 179.933 177.584 -0.055 0.000 1.181 202 A CA 1.812 53.821 52.037 -0.046 0.000 0.620 202 A CB -0.707 18.233 19.000 -0.098 0.000 0.819 202 A HN 0.574 nan 8.150 nan 0.000 0.442 203 K N -0.360 120.004 120.400 -0.061 0.000 2.057 203 K HA -0.053 4.270 4.320 0.004 0.000 0.207 203 K C 1.841 178.374 176.600 -0.112 0.000 1.049 203 K CA 1.343 57.578 56.287 -0.087 0.000 0.931 203 K CB -0.290 32.153 32.500 -0.095 0.000 0.714 203 K HN 0.459 nan 8.250 nan 0.000 0.440 204 L N 0.308 121.494 121.223 -0.062 0.000 2.056 204 L HA -0.104 4.238 4.340 0.004 0.000 0.207 204 L C 2.602 179.329 176.870 -0.238 0.000 1.078 204 L CA 1.069 55.822 54.840 -0.145 0.000 0.749 204 L CB -0.506 41.671 42.059 0.197 0.000 0.901 204 L HN 0.290 nan 8.230 nan 0.000 0.433 205 A N -0.337 122.443 122.820 -0.067 0.000 1.892 205 A HA -0.323 3.999 4.320 0.004 0.000 0.218 205 A C 2.203 179.718 177.584 -0.115 0.000 1.188 205 A CA 2.135 54.107 52.037 -0.107 0.000 0.631 205 A CB -0.608 18.342 19.000 -0.083 0.000 0.822 205 A HN 0.400 nan 8.150 nan 0.000 0.447 206 Q N -0.636 119.085 119.800 -0.131 0.000 2.124 206 Q HA -0.207 4.135 4.340 0.004 0.000 0.202 206 Q C 1.944 177.857 176.000 -0.145 0.000 0.977 206 Q CA 2.193 57.918 55.803 -0.129 0.000 0.850 206 Q CB -0.623 28.048 28.738 -0.112 0.000 0.901 206 Q HN 0.864 nan 8.270 nan 0.000 0.429 207 H N -1.345 117.527 119.070 -0.329 0.000 2.387 207 H HA -0.150 4.408 4.556 0.004 0.000 0.299 207 H C 0.738 175.823 175.328 -0.404 0.000 1.090 207 H CA 1.535 57.315 56.048 -0.447 0.000 1.332 207 H CB -0.272 29.077 29.762 -0.689 0.000 1.386 207 H HN 0.451 nan 8.280 nan 0.000 0.516 208 W N 0.374 121.524 121.300 -0.250 0.000 3.180 208 W HA 0.201 4.864 4.660 0.004 0.000 0.254 208 W C 1.463 177.853 176.519 -0.215 0.000 1.318 208 W CA 0.320 57.495 57.345 -0.283 0.000 1.608 208 W CB 0.338 29.637 29.460 -0.268 0.000 1.124 208 W HN 0.421 nan 8.180 nan 0.000 0.694 209 G N 0.870 109.646 108.800 -0.040 0.000 2.136 209 G HA2 -0.292 3.671 3.960 0.004 0.000 0.242 209 G HA3 -0.292 3.671 3.960 0.004 0.000 0.242 209 G C -0.256 174.625 174.900 -0.032 0.000 0.989 209 G CA 0.030 45.103 45.100 -0.044 0.000 0.682 209 G HN 0.245 nan 8.290 nan 0.000 0.522 210 D N 0.273 120.650 120.400 -0.038 0.000 2.493 210 D HA 0.342 4.984 4.640 0.004 0.000 0.235 210 D C 1.376 177.596 176.300 -0.133 0.000 1.117 210 D CA -0.458 53.511 54.000 -0.051 0.000 0.930 210 D CB 0.570 41.359 40.800 -0.019 0.000 1.010 210 D HN 0.330 nan 8.370 nan 0.000 0.514 211 K N 2.786 123.088 120.400 -0.163 0.000 2.057 211 K HA -0.210 4.112 4.320 0.004 0.000 0.207 211 K C 1.517 177.797 176.600 -0.534 0.000 1.049 211 K CA 1.233 57.325 56.287 -0.324 0.000 0.931 211 K CB 0.178 32.538 32.500 -0.233 0.000 0.714 211 K HN 0.160 nan 8.250 nan 0.000 0.440 212 N N 0.334 118.877 118.700 -0.261 0.000 2.142 212 N HA -0.177 4.565 4.740 0.004 0.000 0.186 212 N C 1.711 177.115 175.510 -0.177 0.000 1.023 212 N CA 0.975 53.944 53.050 -0.135 0.000 0.852 212 N CB -0.148 38.368 38.487 0.049 0.000 0.998 212 N HN 0.189 nan 8.380 nan 0.000 0.424 213 L N 0.485 121.580 121.223 -0.213 0.000 2.083 213 L HA 0.105 4.447 4.340 0.004 0.000 0.209 213 L C 2.126 178.828 176.870 -0.280 0.000 1.083 213 L CA 1.798 56.439 54.840 -0.331 0.000 0.752 213 L CB -1.152 40.689 42.059 -0.363 0.000 0.899 213 L HN 0.245 nan 8.230 nan 0.000 0.433 214 A N -1.066 121.598 122.820 -0.259 0.000 1.917 214 A HA -0.295 4.028 4.320 0.004 0.000 0.219 214 A C 2.149 179.609 177.584 -0.206 0.000 1.182 214 A CA 2.135 54.037 52.037 -0.226 0.000 0.633 214 A CB -1.156 17.700 19.000 -0.241 0.000 0.819 214 A HN 0.734 nan 8.150 nan 0.000 0.448 215 H N -0.902 118.026 119.070 -0.236 0.000 2.357 215 H HA -0.009 4.549 4.556 0.003 0.000 0.301 215 H C 2.029 176.932 175.328 -0.708 0.000 1.082 215 H CA 1.035 56.867 56.048 -0.361 0.000 1.342 215 H CB -0.130 29.515 29.762 -0.196 0.000 1.389 215 H HN 0.439 nan 8.280 nan 0.000 0.511 216 I N 0.299 120.548 120.570 -0.534 0.000 2.118 216 I HA -0.363 3.809 4.170 0.004 0.000 0.241 216 I C 2.284 178.039 176.117 -0.602 0.000 1.070 216 I CA 1.117 62.014 61.300 -0.672 0.000 1.327 216 I CB -0.284 37.463 38.000 -0.422 0.000 1.034 216 I HN 0.426 nan 8.210 nan 0.000 0.405 217 C N 0.656 119.711 119.300 -0.408 0.000 2.440 217 C HA -0.054 4.409 4.460 0.004 0.000 0.278 217 C C 2.923 177.709 174.990 -0.339 0.000 1.295 217 C CA 0.881 59.699 59.018 -0.333 0.000 1.738 217 C CB -1.719 25.927 27.740 -0.157 0.000 1.987 217 C HN 0.687 nan 8.230 nan 0.000 0.492 218 G N 0.230 108.846 108.800 -0.307 0.000 2.408 218 G HA2 -0.147 3.815 3.960 0.004 0.000 0.217 218 G HA3 -0.147 3.815 3.960 0.004 0.000 0.217 218 G C 1.793 176.511 174.900 -0.303 0.000 1.150 218 G CA 1.138 46.095 45.100 -0.238 0.000 0.776 218 G HN 0.546 nan 8.290 nan 0.000 0.542 219 S N 0.455 115.822 115.700 -0.555 0.000 2.368 219 S HA -0.002 4.470 4.470 0.004 0.000 0.224 219 S C 2.260 176.565 174.600 -0.491 0.000 1.029 219 S CA 0.690 58.443 58.200 -0.746 0.000 0.988 219 S CB -0.173 62.072 63.200 -1.590 0.000 0.838 219 S HN 0.373 nan 8.310 nan 0.000 0.462 220 I N 1.794 122.021 120.570 -0.572 0.000 2.226 220 I HA -0.195 3.977 4.170 0.004 0.000 0.245 220 I C 2.694 178.639 176.117 -0.286 0.000 1.100 220 I CA 1.050 62.033 61.300 -0.528 0.000 1.374 220 I CB -0.484 36.982 38.000 -0.889 0.000 1.057 220 I HN 0.254 nan 8.210 nan 0.000 0.413 221 A N 0.828 123.530 122.820 -0.197 0.000 1.940 221 A HA -0.255 4.067 4.320 0.004 0.000 0.219 221 A C 2.512 180.253 177.584 0.262 0.000 1.176 221 A CA 2.313 54.401 52.037 0.085 0.000 0.631 221 A CB -0.910 18.054 19.000 -0.059 0.000 0.814 221 A HN 0.541 nan 8.150 nan 0.000 0.446 222 S N 0.186 115.961 115.700 0.125 0.000 2.399 222 S HA -0.196 4.277 4.470 0.004 0.000 0.231 222 S C 1.383 176.050 174.600 0.112 0.000 1.022 222 S CA 1.558 59.842 58.200 0.140 0.000 0.983 222 S CB -0.525 62.733 63.200 0.096 0.000 0.803 222 S HN 0.508 nan 8.310 nan 0.000 0.480 223 D N 1.773 122.247 120.400 0.123 0.000 2.117 223 D HA -0.027 4.615 4.640 0.004 0.000 0.198 223 D C 2.074 178.288 176.300 -0.142 0.000 0.982 223 D CA 1.413 55.400 54.000 -0.022 0.000 0.828 223 D CB -0.478 40.444 40.800 0.202 0.000 0.967 223 D HN 0.647 nan 8.370 nan 0.000 0.464 224 E N 0.531 120.821 120.200 0.150 0.000 2.110 224 E HA -0.168 4.184 4.350 0.004 0.000 0.193 224 E C 1.942 178.644 176.600 0.169 0.000 0.988 224 E CA 0.783 57.363 56.400 0.300 0.000 0.804 224 E CB 0.045 29.996 29.700 0.418 0.000 0.745 224 E HN 0.178 nan 8.360 nan 0.000 0.458 225 K N 1.001 121.411 120.400 0.017 0.000 2.026 225 K HA -0.165 4.157 4.320 0.004 0.000 0.208 225 K C 2.151 178.696 176.600 -0.091 0.000 1.048 225 K CA 1.210 57.343 56.287 -0.257 0.000 0.929 225 K CB 0.082 32.357 32.500 -0.376 0.000 0.713 225 K HN -0.027 nan 8.250 nan 0.000 0.439 226 R N -0.693 119.796 120.500 -0.018 0.000 2.073 226 R HA -0.127 4.215 4.340 0.004 0.000 0.234 226 R C 2.294 178.701 176.300 0.179 0.000 1.134 226 R CA 1.988 58.124 56.100 0.060 0.000 0.952 226 R CB -0.508 29.833 30.300 0.069 0.000 0.850 226 R HN 0.500 nan 8.270 nan 0.000 0.433 227 H N -0.199 119.052 119.070 0.302 0.000 2.321 227 H HA -0.060 4.498 4.556 0.003 0.000 0.300 227 H C 2.192 177.731 175.328 0.351 0.000 1.087 227 H CA 0.826 57.152 56.048 0.463 0.000 1.319 227 H CB -0.010 30.186 29.762 0.723 0.000 1.379 227 H HN 0.311 nan 8.280 nan 0.000 0.501 228 A N 0.530 123.588 122.820 0.397 0.000 1.902 228 A HA -0.195 4.127 4.320 0.004 0.000 0.217 228 A C 2.394 180.060 177.584 0.136 0.000 1.181 228 A CA 2.039 54.242 52.037 0.277 0.000 0.623 228 A CB -0.969 18.097 19.000 0.110 0.000 0.818 228 A HN 0.367 nan 8.150 nan 0.000 0.443 229 T N 0.354 114.906 114.554 -0.004 0.000 2.720 229 T HA -0.084 4.269 4.350 0.004 0.000 0.268 229 T C 2.198 176.719 174.700 -0.299 0.000 1.037 229 T CA 1.750 63.766 62.100 -0.141 0.000 1.144 229 T CB -0.465 68.266 68.868 -0.228 0.000 0.864 229 T HN 0.617 nan 8.240 nan 0.000 0.444 230 A N 0.501 123.080 122.820 -0.402 0.000 1.855 230 A HA -0.061 4.261 4.320 0.004 0.000 0.215 230 A C 2.066 179.387 177.584 -0.438 0.000 1.191 230 A CA 1.379 53.085 52.037 -0.552 0.000 0.613 230 A CB -1.068 17.578 19.000 -0.589 0.000 0.829 230 A HN 0.520 nan 8.150 nan 0.000 0.442 231 Y N 0.900 121.086 120.300 -0.190 0.000 2.181 231 Y HA -0.159 4.393 4.550 0.003 0.000 0.288 231 Y C 2.966 178.868 175.900 0.004 0.000 1.146 231 Y CA 1.671 59.673 58.100 -0.164 0.000 1.164 231 Y CB -1.233 37.241 38.460 0.023 0.000 0.982 231 Y HN 0.281 nan 8.280 nan 0.000 0.515 232 T N -0.254 114.467 114.554 0.279 0.000 2.788 232 T HA -0.203 4.149 4.350 0.004 0.000 0.268 232 T C 1.931 176.849 174.700 0.365 0.000 1.044 232 T CA 1.574 63.935 62.100 0.434 0.000 1.139 232 T CB -0.166 68.881 68.868 0.300 0.000 0.867 232 T HN 0.245 nan 8.240 nan 0.000 0.454 233 K N 0.586 121.081 120.400 0.159 0.000 2.097 233 K HA 0.006 4.328 4.320 0.004 0.000 0.205 233 K C 2.196 178.949 176.600 0.254 0.000 1.050 233 K CA 0.963 57.360 56.287 0.182 0.000 0.938 233 K CB -0.250 32.304 32.500 0.090 0.000 0.718 233 K HN 0.316 nan 8.250 nan 0.000 0.442 234 I N 0.521 121.178 120.570 0.145 0.000 2.127 234 I HA -0.299 3.873 4.170 0.004 0.000 0.241 234 I C 2.134 178.191 176.117 -0.100 0.000 1.075 234 I CA 1.142 62.488 61.300 0.077 0.000 1.334 234 I CB -0.301 37.571 38.000 -0.213 0.000 1.040 234 I HN -0.030 nan 8.210 nan 0.000 0.405 235 V N 0.629 120.446 119.914 -0.161 0.000 2.490 235 V HA -0.280 3.842 4.120 0.004 0.000 0.250 235 V C 2.460 178.219 176.094 -0.559 0.000 1.061 235 V CA 1.982 63.984 62.300 -0.497 0.000 1.064 235 V CB -0.764 30.450 31.823 -1.015 0.000 0.670 235 V HN 0.493 nan 8.190 nan 0.000 0.461 236 E N 0.559 120.627 120.200 -0.221 0.000 2.085 236 E HA -0.322 4.030 4.350 0.004 0.000 0.194 236 E C 2.212 178.760 176.600 -0.086 0.000 0.994 236 E CA 1.722 58.118 56.400 -0.005 0.000 0.801 236 E CB -0.025 29.806 29.700 0.218 0.000 0.743 236 E HN 0.471 nan 8.360 nan 0.000 0.453 237 K N 0.667 120.981 120.400 -0.143 0.000 2.057 237 K HA -0.091 4.231 4.320 0.004 0.000 0.206 237 K C 2.106 178.503 176.600 -0.339 0.000 1.050 237 K CA 1.164 57.251 56.287 -0.332 0.000 0.935 237 K CB -0.362 31.640 32.500 -0.828 0.000 0.715 237 K HN 0.174 nan 8.250 nan 0.000 0.439 238 L N 0.036 121.062 121.223 -0.329 0.000 2.079 238 L HA -0.154 4.189 4.340 0.004 0.000 0.210 238 L C 2.420 179.207 176.870 -0.139 0.000 1.081 238 L CA 1.305 55.991 54.840 -0.256 0.000 0.752 238 L CB -0.640 41.261 42.059 -0.264 0.000 0.896 238 L HN 0.278 nan 8.230 nan 0.000 0.433 239 A N -0.232 122.488 122.820 -0.166 0.000 1.969 239 A HA -0.189 4.133 4.320 0.004 0.000 0.218 239 A C 2.154 179.705 177.584 -0.055 0.000 1.169 239 A CA 1.448 53.431 52.037 -0.091 0.000 0.635 239 A CB -0.292 18.656 19.000 -0.086 0.000 0.810 239 A HN 0.455 nan 8.150 nan 0.000 0.445 240 E N -0.276 119.874 120.200 -0.082 0.000 2.046 240 E HA -0.102 4.250 4.350 0.004 0.000 0.190 240 E C 1.934 178.487 176.600 -0.078 0.000 0.982 240 E CA 1.455 57.815 56.400 -0.067 0.000 0.800 240 E CB -0.258 29.395 29.700 -0.079 0.000 0.756 240 E HN 0.896 nan 8.360 nan 0.000 0.449 241 I N -2.140 118.359 120.570 -0.118 0.000 3.427 241 I HA 0.139 4.311 4.170 0.004 0.000 0.288 241 I C 0.487 176.559 176.117 -0.074 0.000 1.249 241 I CA 0.419 61.652 61.300 -0.112 0.000 1.421 241 I CB 0.656 38.553 38.000 -0.172 0.000 1.086 241 I HN -0.212 nan 8.210 nan 0.000 0.448 242 D N 1.550 121.919 120.400 -0.051 0.000 2.735 242 D HA 0.244 4.886 4.640 0.004 0.000 0.291 242 D C -1.884 174.415 176.300 -0.002 0.000 1.205 242 D CA -1.756 52.237 54.000 -0.011 0.000 0.777 242 D CB 1.053 41.889 40.800 0.061 0.000 1.234 242 D HN 0.044 nan 8.370 nan 0.000 0.520 243 P HA -0.077 nan 4.420 nan 0.000 0.216 243 P C 1.159 178.464 177.300 0.009 0.000 1.153 243 P CA 0.726 63.829 63.100 0.004 0.000 0.844 243 P CB 0.902 32.607 31.700 0.008 0.000 0.787 244 D N -0.449 119.945 120.400 -0.010 0.000 2.084 244 D HA -0.101 4.542 4.640 0.004 0.000 0.194 244 D C 1.831 178.102 176.300 -0.048 0.000 0.990 244 D CA 1.729 55.718 54.000 -0.019 0.000 0.826 244 D CB -0.363 40.419 40.800 -0.030 0.000 0.971 244 D HN 0.112 nan 8.370 nan 0.000 0.453 245 T N 0.308 114.799 114.554 -0.106 0.000 2.720 245 T HA -0.133 4.220 4.350 0.004 0.000 0.268 245 T C 2.001 176.591 174.700 -0.183 0.000 1.037 245 T CA 1.679 63.638 62.100 -0.236 0.000 1.144 245 T CB -0.505 68.092 68.868 -0.452 0.000 0.864 245 T HN 0.148 nan 8.240 nan 0.000 0.444 246 T N 1.355 115.886 114.554 -0.038 0.000 2.770 246 T HA -0.027 4.325 4.350 0.004 0.000 0.263 246 T C 2.107 176.866 174.700 0.098 0.000 1.039 246 T CA 0.862 63.008 62.100 0.076 0.000 1.142 246 T CB -0.625 68.274 68.868 0.051 0.000 0.868 246 T HN 0.167 nan 8.240 nan 0.000 0.435 247 V N 1.354 121.336 119.914 0.113 0.000 2.427 247 V HA -0.085 4.037 4.120 0.004 0.000 0.248 247 V C 2.220 178.418 176.094 0.174 0.000 1.051 247 V CA 1.370 63.793 62.300 0.206 0.000 1.048 247 V CB -0.529 31.395 31.823 0.167 0.000 0.666 247 V HN 0.493 nan 8.190 nan 0.000 0.456 248 I N 0.437 121.054 120.570 0.078 0.000 2.226 248 I HA -0.217 3.955 4.170 0.004 0.000 0.245 248 I C 2.693 178.848 176.117 0.063 0.000 1.100 248 I CA 1.578 62.901 61.300 0.039 0.000 1.374 248 I CB -0.669 37.318 38.000 -0.021 0.000 1.057 248 I HN 0.376 nan 8.210 nan 0.000 0.413 249 A N 0.694 123.556 122.820 0.071 0.000 1.902 249 A HA -0.241 4.081 4.320 0.004 0.000 0.217 249 A C 2.253 179.980 177.584 0.238 0.000 1.181 249 A CA 1.321 53.422 52.037 0.106 0.000 0.623 249 A CB -0.857 18.203 19.000 0.099 0.000 0.818 249 A HN 0.418 nan 8.150 nan 0.000 0.443 250 F N 1.215 121.225 119.950 0.099 0.000 2.069 250 F HA -0.129 4.401 4.527 0.003 0.000 0.298 250 F C 2.612 178.530 175.800 0.198 0.000 1.113 250 F CA 0.920 59.030 58.000 0.184 0.000 1.214 250 F CB -1.097 38.048 39.000 0.242 0.000 0.978 250 F HN 0.272 nan 8.300 nan 0.000 0.474 251 A N -0.193 122.740 122.820 0.188 0.000 1.908 251 A HA -0.277 4.045 4.320 0.004 0.000 0.218 251 A C 1.983 179.609 177.584 0.070 0.000 1.181 251 A CA 2.048 54.150 52.037 0.109 0.000 0.627 251 A CB -1.344 17.696 19.000 0.066 0.000 0.818 251 A HN 0.500 nan 8.150 nan 0.000 0.445 252 D N -1.192 119.245 120.400 0.062 0.000 2.104 252 D HA -0.187 4.455 4.640 0.004 0.000 0.194 252 D C 1.963 178.306 176.300 0.072 0.000 0.994 252 D CA 1.804 55.819 54.000 0.026 0.000 0.830 252 D CB -0.097 40.717 40.800 0.022 0.000 0.959 252 D HN 0.267 nan 8.370 nan 0.000 0.452 253 M N -0.388 119.302 119.600 0.150 0.000 2.200 253 M HA -0.041 4.441 4.480 0.004 0.000 0.265 253 M C 1.895 178.291 176.300 0.160 0.000 1.066 253 M CA 0.864 56.263 55.300 0.166 0.000 1.127 253 M CB -0.654 32.091 32.600 0.242 0.000 1.379 253 M HN 0.246 nan 8.290 nan 0.000 0.420 254 M N -0.906 118.812 119.600 0.197 0.000 2.200 254 M HA -0.095 4.387 4.480 0.004 0.000 0.265 254 M C 2.125 178.574 176.300 0.248 0.000 1.066 254 M CA 1.345 56.762 55.300 0.196 0.000 1.127 254 M CB -1.301 31.391 32.600 0.153 0.000 1.379 254 M HN 0.261 nan 8.290 nan 0.000 0.420 255 R N 0.669 121.303 120.500 0.224 0.000 2.081 255 R HA -0.128 4.214 4.340 0.004 0.000 0.235 255 R C 2.021 178.371 176.300 0.083 0.000 1.131 255 R CA 1.402 57.580 56.100 0.129 0.000 0.960 255 R CB 0.073 30.293 30.300 -0.134 0.000 0.856 255 R HN 0.298 nan 8.270 nan 0.000 0.436 256 K N 0.381 120.817 120.400 0.059 0.000 2.211 256 K HA -0.039 4.284 4.320 0.004 0.000 0.203 256 K C -0.267 176.368 176.600 0.059 0.000 1.050 256 K CA 0.776 57.087 56.287 0.039 0.000 0.945 256 K CB 0.031 32.544 32.500 0.021 0.000 0.732 256 K HN 0.082 nan 8.250 nan 0.000 0.451 257 K N 0.143 120.603 120.400 0.101 0.000 6.403 257 K HA -0.110 4.213 4.320 0.004 0.000 0.612 257 K C -0.861 175.811 176.600 0.120 0.000 2.544 257 K CA -0.001 56.365 56.287 0.131 0.000 1.989 257 K CB -0.382 32.171 32.500 0.089 0.000 2.658 257 K HN -0.033 nan 8.250 nan 0.000 0.189 258 I N 3.242 123.890 120.570 0.130 0.000 2.483 258 I HA 0.012 4.184 4.170 0.004 0.000 0.291 258 I C 0.905 177.142 176.117 0.200 0.000 1.112 258 I CA 0.503 61.840 61.300 0.061 0.000 1.350 258 I CB -0.133 37.597 38.000 -0.449 0.000 1.419 258 I HN 0.452 nan 8.210 nan 0.000 0.523 259 T N 7.616 122.315 114.554 0.242 0.000 2.851 259 T HA 0.257 4.609 4.350 0.004 0.000 0.298 259 T C 0.759 175.604 174.700 0.243 0.000 0.977 259 T CA -0.614 61.558 62.100 0.121 0.000 1.126 259 T CB 0.619 69.398 68.868 -0.149 0.000 0.916 259 T HN 0.257 nan 8.240 nan 0.000 0.529 260 M N 5.523 125.258 119.600 0.224 0.000 2.239 260 M HA 0.143 4.625 4.480 0.004 0.000 0.348 260 M C -1.155 175.303 176.300 0.264 0.000 1.239 260 M CA -2.886 52.592 55.300 0.297 0.000 1.114 260 M CB 0.374 33.281 32.600 0.512 0.000 1.641 260 M HN 0.323 nan 8.290 nan 0.000 0.453 261 P HA -0.116 nan 4.420 nan 0.000 0.217 261 P C 0.419 177.916 177.300 0.328 0.000 1.148 261 P CA 1.520 64.806 63.100 0.311 0.000 0.828 261 P CB 0.047 31.823 31.700 0.127 0.000 0.783 262 A N 0.337 123.310 122.820 0.256 0.000 2.640 262 A HA 0.049 4.371 4.320 0.004 0.000 0.282 262 A C 1.683 179.198 177.584 -0.116 0.000 1.357 262 A CA -0.336 51.795 52.037 0.158 0.000 0.946 262 A CB -1.447 17.695 19.000 0.238 0.000 1.065 262 A HN 0.317 nan 8.150 nan 0.000 0.541 263 H N -0.492 118.322 119.070 -0.426 0.000 2.489 263 H HA -0.051 4.508 4.556 0.004 0.000 0.295 263 H C 0.904 175.982 175.328 -0.416 0.000 1.082 263 H CA 1.332 56.812 56.048 -0.946 0.000 1.295 263 H CB -0.337 29.055 29.762 -0.617 0.000 1.380 263 H HN 0.497 nan 8.280 nan 0.000 0.548 264 L N 1.843 122.684 121.223 -0.638 0.000 2.629 264 L HA 0.153 4.495 4.340 0.004 0.000 0.230 264 L C 0.897 177.729 176.870 -0.064 0.000 1.151 264 L CA -0.409 54.213 54.840 -0.363 0.000 0.924 264 L CB -0.286 41.526 42.059 -0.412 0.000 1.137 264 L HN 0.209 nan 8.230 nan 0.000 0.457 265 M N -0.468 119.162 119.600 0.050 0.000 2.251 265 M HA 0.133 4.615 4.480 0.004 0.000 0.343 265 M C -0.736 175.722 176.300 0.264 0.000 1.245 265 M CA 0.824 56.249 55.300 0.208 0.000 1.061 265 M CB 0.044 32.831 32.600 0.312 0.000 1.723 265 M HN -0.032 nan 8.290 nan 0.000 0.449 266 Y N 3.066 123.407 120.300 0.069 0.000 2.519 266 Y HA 0.316 4.868 4.550 0.004 0.000 0.336 266 Y C -1.141 174.748 175.900 -0.018 0.000 1.089 266 Y CA -1.391 56.664 58.100 -0.076 0.000 1.025 266 Y CB 1.575 39.858 38.460 -0.294 0.000 1.318 266 Y HN 0.903 nan 8.280 nan 0.000 0.452 267 D N 1.548 121.597 120.400 -0.586 0.000 2.469 267 D HA 0.272 4.914 4.640 0.004 0.000 0.215 267 D C 1.352 177.345 176.300 -0.513 0.000 1.154 267 D CA 0.460 54.280 54.000 -0.299 0.000 0.832 267 D CB 0.458 41.193 40.800 -0.109 0.000 1.008 267 D HN 1.150 nan 8.370 nan 0.000 0.506 268 G N 0.225 108.125 108.800 -1.500 0.000 2.176 268 G HA2 -0.332 3.630 3.960 0.004 0.000 0.253 268 G HA3 -0.332 3.630 3.960 0.004 0.000 0.253 268 G C 0.950 175.609 174.900 -0.403 0.000 0.979 268 G CA 0.901 45.514 45.100 -0.812 0.000 0.641 268 G HN 0.780 nan 8.290 nan 0.000 0.530 269 S N -1.691 113.754 115.700 -0.424 0.000 3.265 269 S HA 0.322 4.794 4.470 0.004 0.000 0.259 269 S C 0.157 174.738 174.600 -0.033 0.000 1.089 269 S CA 0.894 59.017 58.200 -0.128 0.000 0.811 269 S CB 0.640 63.774 63.200 -0.110 0.000 0.858 269 S HN 0.290 nan 8.310 nan 0.000 0.452 270 D N 2.302 122.647 120.400 -0.092 0.000 2.411 270 D HA 0.344 4.986 4.640 0.004 0.000 0.225 270 D C 0.541 176.924 176.300 0.138 0.000 1.156 270 D CA -0.039 53.952 54.000 -0.014 0.000 0.874 270 D CB 1.071 41.799 40.800 -0.121 0.000 1.034 270 D HN 0.399 nan 8.370 nan 0.000 0.502 271 E N 2.215 122.502 120.200 0.145 0.000 2.338 271 E HA -0.049 4.303 4.350 0.004 0.000 0.197 271 E C 0.885 177.484 176.600 -0.001 0.000 1.007 271 E CA 0.533 56.980 56.400 0.077 0.000 0.849 271 E CB 0.351 30.037 29.700 -0.022 0.000 0.774 271 E HN 0.536 nan 8.360 nan 0.000 0.506 272 L N 1.260 122.437 121.223 -0.078 0.000 2.984 272 L HA 0.088 4.430 4.340 0.004 0.000 0.246 272 L C 1.291 177.966 176.870 -0.325 0.000 1.268 272 L CA -0.377 54.314 54.840 -0.248 0.000 1.054 272 L CB 0.356 42.139 42.059 -0.459 0.000 1.393 272 L HN 0.131 nan 8.230 nan 0.000 0.532 273 L N -0.030 121.168 121.223 -0.043 0.000 2.042 273 L HA -0.225 4.117 4.340 0.004 0.000 0.210 273 L C 2.114 179.130 176.870 0.243 0.000 1.076 273 L CA 2.057 56.930 54.840 0.054 0.000 0.749 273 L CB -0.474 41.632 42.059 0.078 0.000 0.893 273 L HN 0.273 nan 8.230 nan 0.000 0.432 274 F N 0.454 120.503 119.950 0.165 0.000 2.102 274 F HA -0.215 4.314 4.527 0.003 0.000 0.298 274 F C 2.571 178.549 175.800 0.296 0.000 1.105 274 F CA 2.211 60.396 58.000 0.308 0.000 1.239 274 F CB -0.420 38.732 39.000 0.254 0.000 0.991 274 F HN 0.093 nan 8.300 nan 0.000 0.474 275 K N -0.564 119.870 120.400 0.058 0.000 2.032 275 K HA -0.252 4.070 4.320 0.004 0.000 0.209 275 K C 2.076 178.679 176.600 0.006 0.000 1.048 275 K CA 2.251 58.501 56.287 -0.061 0.000 0.927 275 K CB -0.524 31.937 32.500 -0.065 0.000 0.712 275 K HN 0.507 nan 8.250 nan 0.000 0.441 276 H N -1.337 117.789 119.070 0.094 0.000 2.357 276 H HA -0.135 4.423 4.556 0.003 0.000 0.301 276 H C 2.011 177.543 175.328 0.341 0.000 1.082 276 H CA 1.335 57.487 56.048 0.174 0.000 1.342 276 H CB -0.165 29.622 29.762 0.042 0.000 1.389 276 H HN 0.278 nan 8.280 nan 0.000 0.511 277 F N 1.815 121.973 119.950 0.347 0.000 2.134 277 F HA -0.215 4.315 4.527 0.004 0.000 0.299 277 F C 2.141 177.964 175.800 0.039 0.000 1.097 277 F CA 1.622 59.750 58.000 0.214 0.000 1.264 277 F CB -0.711 38.478 39.000 0.317 0.000 1.001 277 F HN -0.084 nan 8.300 nan 0.000 0.479 278 T N 1.029 115.270 114.554 -0.522 0.000 2.746 278 T HA -0.154 4.199 4.350 0.004 0.000 0.267 278 T C 2.277 176.784 174.700 -0.322 0.000 1.039 278 T CA 1.552 63.278 62.100 -0.624 0.000 1.142 278 T CB -0.926 67.604 68.868 -0.563 0.000 0.866 278 T HN 0.419 nan 8.240 nan 0.000 0.444 279 A N 1.018 123.753 122.820 -0.141 0.000 1.908 279 A HA -0.083 4.239 4.320 0.004 0.000 0.218 279 A C 2.594 180.143 177.584 -0.058 0.000 1.181 279 A CA 1.575 53.582 52.037 -0.050 0.000 0.627 279 A CB -1.060 17.970 19.000 0.050 0.000 0.818 279 A HN 0.365 nan 8.150 nan 0.000 0.445 280 V N -0.222 119.658 119.914 -0.056 0.000 2.307 280 V HA -0.228 3.894 4.120 0.004 0.000 0.245 280 V C 3.062 179.085 176.094 -0.119 0.000 1.045 280 V CA 1.912 64.174 62.300 -0.063 0.000 1.024 280 V CB -1.330 30.446 31.823 -0.079 0.000 0.651 280 V HN 0.616 nan 8.190 nan 0.000 0.449 281 A N -0.222 122.446 122.820 -0.253 0.000 1.978 281 A HA -0.333 3.989 4.320 0.004 0.000 0.220 281 A C 2.200 179.707 177.584 -0.128 0.000 1.170 281 A CA 2.402 54.298 52.037 -0.234 0.000 0.636 281 A CB -0.513 18.222 19.000 -0.443 0.000 0.810 281 A HN 0.637 nan 8.150 nan 0.000 0.448 282 Q N -0.184 119.537 119.800 -0.133 0.000 2.020 282 Q HA -0.131 4.211 4.340 0.004 0.000 0.198 282 Q C 2.251 178.214 176.000 -0.061 0.000 0.974 282 Q CA 1.898 57.643 55.803 -0.096 0.000 0.829 282 Q CB -0.306 28.372 28.738 -0.100 0.000 0.894 282 Q HN 0.616 nan 8.270 nan 0.000 0.433 283 R N -0.063 120.411 120.500 -0.044 0.000 2.073 283 R HA -0.119 4.223 4.340 0.004 0.000 0.234 283 R C 2.059 178.359 176.300 0.001 0.000 1.134 283 R CA 1.804 57.894 56.100 -0.016 0.000 0.952 283 R CB -0.388 29.912 30.300 0.001 0.000 0.850 283 R HN 0.402 nan 8.270 nan 0.000 0.433 284 V N -2.351 117.568 119.914 0.009 0.000 3.380 284 V HA 0.252 4.374 4.120 0.004 0.000 0.268 284 V C 1.041 177.154 176.094 0.031 0.000 1.168 284 V CA 0.968 63.298 62.300 0.050 0.000 1.156 284 V CB -0.269 31.611 31.823 0.094 0.000 0.785 284 V HN 0.531 nan 8.190 nan 0.000 0.487 285 G N -0.542 108.254 108.800 -0.006 0.000 2.149 285 G HA2 -0.216 3.747 3.960 0.004 0.000 0.235 285 G HA3 -0.216 3.747 3.960 0.004 0.000 0.235 285 G C 0.345 175.237 174.900 -0.013 0.000 1.018 285 G CA 0.344 45.431 45.100 -0.021 0.000 0.728 285 G HN 0.626 nan 8.290 nan 0.000 0.508 286 V N -1.351 118.561 119.914 -0.004 0.000 2.426 286 V HA 0.348 4.470 4.120 0.004 0.000 0.242 286 V C 0.781 176.926 176.094 0.084 0.000 1.036 286 V CA 1.900 64.204 62.300 0.007 0.000 1.044 286 V CB 0.031 31.837 31.823 -0.028 0.000 0.688 286 V HN 0.572 nan 8.190 nan 0.000 0.462 287 Y N -0.018 120.230 120.300 -0.086 0.000 2.479 287 Y HA 0.592 5.145 4.550 0.004 0.000 0.338 287 Y C -0.271 175.600 175.900 -0.047 0.000 1.055 287 Y CA -0.728 57.339 58.100 -0.054 0.000 1.023 287 Y CB 1.918 40.354 38.460 -0.040 0.000 1.287 287 Y HN 0.130 nan 8.280 nan 0.000 0.447 288 S N 2.611 117.973 115.700 -0.562 0.000 2.685 288 S HA 0.776 5.248 4.470 0.004 0.000 0.282 288 S C 0.337 174.651 174.600 -0.476 0.000 1.159 288 S CA -0.376 57.590 58.200 -0.391 0.000 0.833 288 S CB 1.287 64.364 63.200 -0.206 0.000 1.151 288 S HN 1.092 nan 8.310 nan 0.000 0.485 289 A N 0.082 122.752 122.820 -0.250 0.000 2.019 289 A HA 0.126 4.448 4.320 0.004 0.000 0.219 289 A C 1.839 179.388 177.584 -0.059 0.000 1.164 289 A CA 1.153 53.095 52.037 -0.159 0.000 0.644 289 A CB -1.037 17.883 19.000 -0.134 0.000 0.805 289 A HN 0.721 nan 8.150 nan 0.000 0.449 290 L N -0.315 120.856 121.223 -0.087 0.000 2.179 290 L HA -0.097 4.245 4.340 0.004 0.000 0.208 290 L C 1.837 178.687 176.870 -0.033 0.000 1.096 290 L CA 1.332 56.151 54.840 -0.036 0.000 0.779 290 L CB -0.327 41.706 42.059 -0.043 0.000 0.922 290 L HN 0.277 nan 8.230 nan 0.000 0.443 291 D N -1.176 119.152 120.400 -0.120 0.000 2.097 291 D HA -0.260 4.382 4.640 0.004 0.000 0.195 291 D C 1.987 178.304 176.300 0.029 0.000 0.989 291 D CA 1.305 55.254 54.000 -0.086 0.000 0.827 291 D CB -0.243 40.440 40.800 -0.195 0.000 0.966 291 D HN 0.310 nan 8.370 nan 0.000 0.456 292 Y N 1.279 121.514 120.300 -0.109 0.000 2.114 292 Y HA -0.327 4.225 4.550 0.003 0.000 0.282 292 Y C 2.599 178.608 175.900 0.182 0.000 1.165 292 Y CA 1.400 59.613 58.100 0.188 0.000 1.148 292 Y CB -0.576 37.993 38.460 0.182 0.000 0.972 292 Y HN 0.027 nan 8.280 nan 0.000 0.504 293 C N 0.422 119.902 119.300 0.302 0.000 2.429 293 C HA -0.184 4.278 4.460 0.004 0.000 0.277 293 C C 2.499 177.533 174.990 0.073 0.000 1.262 293 C CA 1.761 60.893 59.018 0.190 0.000 1.733 293 C CB -1.270 26.547 27.740 0.128 0.000 2.010 293 C HN 0.652 nan 8.230 nan 0.000 0.483 294 D N 0.507 120.926 120.400 0.033 0.000 2.117 294 D HA -0.095 4.548 4.640 0.004 0.000 0.197 294 D C 1.909 178.186 176.300 -0.039 0.000 0.987 294 D CA 1.318 55.320 54.000 0.002 0.000 0.829 294 D CB -0.411 40.383 40.800 -0.010 0.000 0.961 294 D HN 0.514 nan 8.370 nan 0.000 0.460 295 I N 0.352 120.827 120.570 -0.157 0.000 2.142 295 I HA -0.235 3.937 4.170 0.004 0.000 0.240 295 I C 2.373 178.302 176.117 -0.312 0.000 1.078 295 I CA 0.458 61.530 61.300 -0.380 0.000 1.343 295 I CB -0.231 37.241 38.000 -0.880 0.000 1.046 295 I HN 0.009 nan 8.210 nan 0.000 0.405 296 L N 1.166 122.267 121.223 -0.204 0.000 1.990 296 L HA -0.268 4.074 4.340 0.004 0.000 0.213 296 L C 2.369 179.294 176.870 0.092 0.000 1.072 296 L CA 2.014 56.922 54.840 0.114 0.000 0.755 296 L CB -0.763 41.419 42.059 0.205 0.000 0.889 296 L HN 0.237 nan 8.230 nan 0.000 0.432 297 E N -1.311 118.920 120.200 0.051 0.000 2.110 297 E HA -0.254 4.098 4.350 0.004 0.000 0.193 297 E C 2.070 178.678 176.600 0.013 0.000 0.988 297 E CA 1.428 57.851 56.400 0.038 0.000 0.804 297 E CB -0.404 29.318 29.700 0.036 0.000 0.745 297 E HN 0.584 nan 8.360 nan 0.000 0.458 298 F N 1.561 121.431 119.950 -0.133 0.000 2.095 298 F HA -0.200 4.329 4.527 0.004 0.000 0.298 298 F C 1.882 177.510 175.800 -0.285 0.000 1.104 298 F CA 1.397 59.287 58.000 -0.184 0.000 1.232 298 F CB -0.092 38.784 39.000 -0.206 0.000 0.987 298 F HN -0.096 nan 8.300 nan 0.000 0.475 299 L N -0.655 120.357 121.223 -0.352 0.000 2.109 299 L HA -0.169 4.173 4.340 0.004 0.000 0.207 299 L C 2.363 178.880 176.870 -0.590 0.000 1.086 299 L CA 0.693 55.024 54.840 -0.849 0.000 0.760 299 L CB -0.794 40.691 42.059 -0.956 0.000 0.910 299 L HN 0.031 nan 8.230 nan 0.000 0.437 300 V N 0.248 120.129 119.914 -0.054 0.000 2.332 300 V HA -0.346 3.777 4.120 0.004 0.000 0.248 300 V C 2.135 178.219 176.094 -0.016 0.000 1.055 300 V CA 2.318 64.711 62.300 0.154 0.000 1.038 300 V CB -0.476 31.430 31.823 0.138 0.000 0.651 300 V HN 0.511 nan 8.190 nan 0.000 0.450 301 D N -0.271 120.029 120.400 -0.168 0.000 2.103 301 D HA -0.187 4.455 4.640 0.004 0.000 0.199 301 D C 2.134 178.268 176.300 -0.276 0.000 0.978 301 D CA 1.072 54.957 54.000 -0.191 0.000 0.829 301 D CB -0.071 40.603 40.800 -0.209 0.000 0.981 301 D HN 0.195 nan 8.370 nan 0.000 0.464 302 K N -0.464 119.598 120.400 -0.563 0.000 2.097 302 K HA -0.077 4.245 4.320 0.004 0.000 0.206 302 K C 0.990 177.469 176.600 -0.201 0.000 1.049 302 K CA 0.943 56.891 56.287 -0.566 0.000 0.933 302 K CB -0.235 31.662 32.500 -1.005 0.000 0.717 302 K HN 0.299 nan 8.250 nan 0.000 0.442 303 W N 1.534 122.754 121.300 -0.134 0.000 3.388 303 W HA 0.257 4.919 4.660 0.003 0.000 0.324 303 W C -0.287 176.222 176.519 -0.017 0.000 1.250 303 W CA -0.304 57.001 57.345 -0.067 0.000 1.809 303 W CB -0.906 28.510 29.460 -0.073 0.000 1.083 303 W HN 0.186 nan 8.180 nan 0.000 0.685 304 N N -0.367 118.413 118.700 0.135 0.000 2.708 304 N HA -0.182 4.560 4.740 0.004 0.000 0.249 304 N C 0.956 176.540 175.510 0.122 0.000 1.097 304 N CA 1.092 54.197 53.050 0.091 0.000 0.710 304 N CB -1.772 36.759 38.487 0.073 0.000 1.032 304 N HN 0.057 nan 8.380 nan 0.000 0.551 305 V N 0.356 120.378 119.914 0.180 0.000 2.282 305 V HA -0.266 3.856 4.120 0.004 0.000 0.249 305 V C 2.399 178.567 176.094 0.123 0.000 1.057 305 V CA 2.491 64.912 62.300 0.202 0.000 1.032 305 V CB -0.302 31.708 31.823 0.310 0.000 0.645 305 V HN 0.499 nan 8.190 nan 0.000 0.447 306 E N -0.059 120.195 120.200 0.089 0.000 2.153 306 E HA -0.221 4.131 4.350 0.004 0.000 0.194 306 E C 2.265 178.894 176.600 0.048 0.000 0.988 306 E CA 1.025 57.459 56.400 0.057 0.000 0.811 306 E CB 0.002 29.725 29.700 0.038 0.000 0.746 306 E HN 0.491 nan 8.360 nan 0.000 0.466 307 R N -0.127 120.402 120.500 0.049 0.000 2.313 307 R HA 0.154 4.496 4.340 0.004 0.000 0.199 307 R C 0.232 176.556 176.300 0.041 0.000 0.958 307 R CA -0.093 56.030 56.100 0.038 0.000 1.047 307 R CB 0.096 30.416 30.300 0.033 0.000 0.955 307 R HN 0.125 nan 8.270 nan 0.000 0.481 308 L N 0.632 121.887 121.223 0.053 0.000 2.426 308 L HA 0.149 4.491 4.340 0.004 0.000 0.271 308 L C 0.282 177.174 176.870 0.037 0.000 1.169 308 L CA 0.304 55.173 54.840 0.049 0.000 0.836 308 L CB 1.091 43.189 42.059 0.065 0.000 1.112 308 L HN 0.091 nan 8.230 nan 0.000 0.465 309 T N -0.609 113.962 114.554 0.028 0.000 2.716 309 T HA 0.604 4.956 4.350 0.004 0.000 0.286 309 T C 0.745 175.455 174.700 0.017 0.000 1.052 309 T CA 0.029 62.142 62.100 0.021 0.000 1.024 309 T CB 1.626 70.504 68.868 0.017 0.000 1.349 309 T HN 0.840 nan 8.240 nan 0.000 0.525 310 G N 0.092 108.899 108.800 0.012 0.000 2.225 310 G HA2 -0.211 3.751 3.960 0.004 0.000 0.254 310 G HA3 -0.211 3.751 3.960 0.004 0.000 0.254 310 G C -0.013 174.890 174.900 0.006 0.000 0.988 310 G CA 0.171 45.275 45.100 0.007 0.000 0.625 310 G HN 0.700 nan 8.290 nan 0.000 0.527 311 L N 0.550 121.780 121.223 0.011 0.000 2.371 311 L HA 0.670 5.012 4.340 0.004 0.000 0.272 311 L C 0.861 177.736 176.870 0.008 0.000 1.124 311 L CA 0.177 55.023 54.840 0.010 0.000 0.816 311 L CB 1.635 43.706 42.059 0.019 0.000 1.129 311 L HN 0.825 nan 8.230 nan 0.000 0.448 312 S N 0.875 116.578 115.700 0.004 0.000 2.868 312 S HA -0.124 4.349 4.470 0.004 0.000 0.847 312 S C 0.315 174.915 174.600 0.001 0.000 0.716 312 S CA -0.026 58.173 58.200 -0.000 0.000 1.565 312 S CB -0.447 62.751 63.200 -0.004 0.000 1.106 312 S HN 0.967 nan 8.310 nan 0.000 0.590 313 D N 2.492 122.890 120.400 -0.002 0.000 2.087 313 D HA -0.085 4.557 4.640 0.004 0.000 0.192 313 D C 1.655 177.953 176.300 -0.002 0.000 0.993 313 D CA 2.014 56.014 54.000 -0.001 0.000 0.828 313 D CB -0.022 40.776 40.800 -0.004 0.000 0.968 313 D HN 0.734 nan 8.370 nan 0.000 0.448 314 E N -0.614 119.580 120.200 -0.010 0.000 2.160 314 E HA -0.061 4.291 4.350 0.004 0.000 0.195 314 E C 1.979 178.575 176.600 -0.007 0.000 0.991 314 E CA 1.453 57.844 56.400 -0.015 0.000 0.810 314 E CB -0.644 29.041 29.700 -0.025 0.000 0.742 314 E HN 0.328 nan 8.360 nan 0.000 0.466 315 G N -0.173 108.627 108.800 -0.000 0.000 2.403 315 G HA2 -0.214 3.749 3.960 0.004 0.000 0.216 315 G HA3 -0.214 3.749 3.960 0.004 0.000 0.216 315 G C 1.587 176.504 174.900 0.029 0.000 1.154 315 G CA 0.441 45.549 45.100 0.014 0.000 0.784 315 G HN 0.154 nan 8.290 nan 0.000 0.538 316 R N 0.341 120.854 120.500 0.022 0.000 2.075 316 R HA 0.032 4.375 4.340 0.004 0.000 0.232 316 R C 2.579 178.900 176.300 0.036 0.000 1.126 316 R CA 1.111 57.228 56.100 0.029 0.000 0.963 316 R CB -0.202 30.110 30.300 0.021 0.000 0.858 316 R HN 0.268 nan 8.270 nan 0.000 0.435 317 K N 0.432 120.847 120.400 0.026 0.000 2.032 317 K HA -0.144 4.178 4.320 0.004 0.000 0.209 317 K C 2.169 178.803 176.600 0.057 0.000 1.048 317 K CA 1.597 57.902 56.287 0.030 0.000 0.927 317 K CB -0.182 32.318 32.500 0.001 0.000 0.712 317 K HN 0.143 nan 8.250 nan 0.000 0.441 318 A N 1.357 124.204 122.820 0.045 0.000 1.877 318 A HA -0.251 4.071 4.320 0.004 0.000 0.216 318 A C 2.167 179.813 177.584 0.104 0.000 1.186 318 A CA 1.606 53.686 52.037 0.071 0.000 0.620 318 A CB -0.600 18.432 19.000 0.054 0.000 0.822 318 A HN 0.405 nan 8.150 nan 0.000 0.443 319 Q N -0.272 119.579 119.800 0.085 0.000 2.061 319 Q HA -0.272 4.070 4.340 0.004 0.000 0.204 319 Q C 2.086 178.125 176.000 0.065 0.000 0.984 319 Q CA 2.086 57.939 55.803 0.082 0.000 0.846 319 Q CB -0.243 28.539 28.738 0.074 0.000 0.902 319 Q HN 0.803 nan 8.270 nan 0.000 0.421 320 E N -0.684 119.557 120.200 0.068 0.000 2.023 320 E HA -0.271 4.081 4.350 0.004 0.000 0.196 320 E C 1.920 178.559 176.600 0.065 0.000 1.003 320 E CA 1.446 57.882 56.400 0.059 0.000 0.809 320 E CB -0.475 29.262 29.700 0.062 0.000 0.755 320 E HN 0.512 nan 8.360 nan 0.000 0.449 321 Y N 0.823 121.108 120.300 -0.026 0.000 2.081 321 Y HA -0.282 4.270 4.550 0.003 0.000 0.280 321 Y C 2.239 178.097 175.900 -0.069 0.000 1.163 321 Y CA 1.946 60.022 58.100 -0.040 0.000 1.135 321 Y CB -0.625 37.809 38.460 -0.043 0.000 0.970 321 Y HN -0.031 nan 8.280 nan 0.000 0.498 322 V N -1.104 118.764 119.914 -0.076 0.000 2.407 322 V HA -0.341 3.782 4.120 0.004 0.000 0.248 322 V C 2.460 178.440 176.094 -0.190 0.000 1.055 322 V CA 1.957 64.101 62.300 -0.260 0.000 1.049 322 V CB -0.717 30.879 31.823 -0.378 0.000 0.662 322 V HN 0.702 nan 8.190 nan 0.000 0.455 323 C N -0.568 118.679 119.300 -0.088 0.000 2.450 323 C HA -0.048 4.414 4.460 0.004 0.000 0.279 323 C C 2.438 177.389 174.990 -0.065 0.000 1.335 323 C CA 0.514 59.505 59.018 -0.045 0.000 1.749 323 C CB -0.882 26.857 27.740 -0.002 0.000 1.963 323 C HN 0.614 nan 8.230 nan 0.000 0.501 324 E N 0.184 120.326 120.200 -0.097 0.000 2.385 324 E HA -0.055 4.298 4.350 0.004 0.000 0.194 324 E C 1.859 178.374 176.600 -0.142 0.000 1.013 324 E CA 0.156 56.499 56.400 -0.095 0.000 0.866 324 E CB -0.043 29.614 29.700 -0.072 0.000 0.832 324 E HN 0.441 nan 8.360 nan 0.000 0.500 325 L N 0.822 121.901 121.223 -0.240 0.000 2.027 325 L HA -0.044 4.299 4.340 0.004 0.000 0.206 325 L C 2.170 178.976 176.870 -0.106 0.000 1.074 325 L CA 2.124 56.803 54.840 -0.269 0.000 0.745 325 L CB -0.944 40.852 42.059 -0.438 0.000 0.898 325 L HN 0.096 nan 8.230 nan 0.000 0.433 326 G N -0.324 108.441 108.800 -0.058 0.000 2.514 326 G HA2 -0.260 3.702 3.960 0.004 0.000 0.217 326 G HA3 -0.260 3.702 3.960 0.004 0.000 0.217 326 G C -0.556 174.346 174.900 0.004 0.000 1.198 326 G CA 1.066 46.171 45.100 0.007 0.000 0.780 326 G HN 0.369 nan 8.290 nan 0.000 0.565 327 P HA -0.085 nan 4.420 nan 0.000 0.216 327 P C 1.814 179.106 177.300 -0.013 0.000 1.153 327 P CA 1.534 64.627 63.100 -0.011 0.000 0.858 327 P CB -0.042 31.648 31.700 -0.016 0.000 0.789 328 K N -0.714 119.670 120.400 -0.027 0.000 2.057 328 K HA -0.090 4.232 4.320 0.004 0.000 0.207 328 K C 2.068 178.661 176.600 -0.012 0.000 1.049 328 K CA 1.288 57.560 56.287 -0.025 0.000 0.931 328 K CB -0.595 31.878 32.500 -0.045 0.000 0.714 328 K HN 0.194 nan 8.250 nan 0.000 0.440 329 I N 1.108 121.677 120.570 -0.001 0.000 2.394 329 I HA -0.230 3.942 4.170 0.004 0.000 0.251 329 I C 2.074 178.196 176.117 0.009 0.000 1.136 329 I CA 1.103 62.411 61.300 0.013 0.000 1.425 329 I CB -0.206 37.830 38.000 0.060 0.000 1.079 329 I HN 0.165 nan 8.210 nan 0.000 0.425 330 R N 0.684 121.192 120.500 0.012 0.000 2.426 330 R HA 0.172 4.514 4.340 0.004 0.000 0.263 330 R C 1.735 178.034 176.300 -0.003 0.000 0.961 330 R CA 0.013 56.116 56.100 0.005 0.000 1.086 330 R CB -0.133 30.174 30.300 0.012 0.000 1.186 330 R HN 0.217 nan 8.270 nan 0.000 0.537 331 R N 0.307 120.804 120.500 -0.004 0.000 2.055 331 R HA 0.048 4.390 4.340 0.004 0.000 0.226 331 R C 1.701 177.997 176.300 -0.007 0.000 1.135 331 R CA 2.474 58.571 56.100 -0.006 0.000 0.959 331 R CB -0.051 30.246 30.300 -0.005 0.000 0.854 331 R HN 0.306 nan 8.270 nan 0.000 0.431 332 L N -1.625 119.593 121.223 -0.009 0.000 1.903 332 L HA -0.175 4.168 4.340 0.004 0.000 0.501 332 L C 1.603 178.464 176.870 -0.015 0.000 0.732 332 L CA 1.267 56.101 54.840 -0.010 0.000 3.209 332 L CB -1.276 40.778 42.059 -0.008 0.000 0.704 332 L HN 0.229 nan 8.230 nan 0.000 0.767 333 E N -0.070 120.119 120.200 -0.018 0.000 2.276 333 E HA 0.027 4.379 4.350 0.004 0.000 0.193 333 E C 1.730 178.315 176.600 -0.024 0.000 0.983 333 E CA 1.664 58.047 56.400 -0.027 0.000 0.861 333 E CB 0.119 29.798 29.700 -0.036 0.000 0.817 333 E HN 0.799 nan 8.360 nan 0.000 0.485 334 E N 0.719 120.908 120.200 -0.019 0.000 2.016 334 E HA -0.155 4.197 4.350 0.004 0.000 0.190 334 E C 1.941 178.532 176.600 -0.014 0.000 0.985 334 E CA 0.778 57.167 56.400 -0.017 0.000 0.802 334 E CB -0.249 29.443 29.700 -0.014 0.000 0.762 334 E HN 0.134 nan 8.360 nan 0.000 0.448 335 R N 0.859 121.353 120.500 -0.011 0.000 2.344 335 R HA -0.296 4.046 4.340 0.004 0.000 0.210 335 R C 1.531 177.824 176.300 -0.011 0.000 1.089 335 R CA 2.174 58.268 56.100 -0.010 0.000 0.748 335 R CB -0.753 29.542 30.300 -0.009 0.000 0.934 335 R HN 0.230 nan 8.270 nan 0.000 0.364 336 A N 0.444 123.256 122.820 -0.013 0.000 2.190 336 A HA -0.053 4.269 4.320 0.004 0.000 0.226 336 A C 1.068 178.643 177.584 -0.015 0.000 1.402 336 A CA 0.666 52.695 52.037 -0.013 0.000 1.288 336 A CB -0.171 18.819 19.000 -0.016 0.000 0.833 336 A HN 0.586 nan 8.150 nan 0.000 0.564 337 Q N -1.411 118.381 119.800 -0.014 0.000 2.519 337 Q HA 0.140 4.482 4.340 0.004 0.000 0.248 337 Q C 1.796 177.790 176.000 -0.009 0.000 0.804 337 Q CA 0.364 56.159 55.803 -0.013 0.000 0.979 337 Q CB -0.511 28.217 28.738 -0.017 0.000 1.282 337 Q HN 0.627 nan 8.270 nan 0.000 0.558 338 G N 3.740 112.535 108.800 -0.009 0.000 3.318 338 G HA2 -0.432 3.530 3.960 0.004 0.000 0.519 338 G HA3 -0.432 3.530 3.960 0.004 0.000 0.519 338 G C 0.919 175.816 174.900 -0.005 0.000 0.920 338 G CA 2.058 47.154 45.100 -0.007 0.000 0.758 338 G HN 0.507 nan 8.290 nan 0.000 1.160 339 R N 0.849 121.346 120.500 -0.005 0.000 2.377 339 R HA 0.372 4.714 4.340 0.004 0.000 0.207 339 R C 1.236 177.535 176.300 -0.002 0.000 1.075 339 R CA 1.036 57.135 56.100 -0.003 0.000 1.035 339 R CB -0.462 29.837 30.300 -0.002 0.000 0.857 339 R HN 0.716 nan 8.270 nan 0.000 0.475 340 A N 1.894 124.712 122.820 -0.003 0.000 2.362 340 A HA 0.228 4.550 4.320 0.004 0.000 0.276 340 A C -0.535 177.049 177.584 -0.000 0.000 1.153 340 A CA -0.528 51.508 52.037 -0.002 0.000 0.813 340 A CB 0.393 19.390 19.000 -0.005 0.000 1.081 340 A HN 0.300 nan 8.150 nan 0.000 0.507 341 K N 1.962 122.363 120.400 0.002 0.000 2.276 341 K HA 0.205 4.527 4.320 0.004 0.000 0.283 341 K C -0.295 176.307 176.600 0.004 0.000 1.044 341 K CA -0.278 56.010 56.287 0.003 0.000 0.944 341 K CB 0.467 32.969 32.500 0.003 0.000 1.012 341 K HN 0.734 nan 8.250 nan 0.000 0.472 342 E N 1.303 121.506 120.200 0.004 0.000 2.194 342 E HA -0.236 4.117 4.350 0.004 0.000 0.206 342 E C -1.311 175.292 176.600 0.005 0.000 1.712 342 E CA 0.427 56.830 56.400 0.005 0.000 0.709 342 E CB -0.715 28.988 29.700 0.004 0.000 0.986 342 E HN 0.614 nan 8.360 nan 0.000 0.310 343 A N 5.190 128.014 122.820 0.007 0.000 2.363 343 A HA 0.637 4.959 4.320 0.004 0.000 0.270 343 A C -1.852 175.734 177.584 0.004 0.000 1.121 343 A CA -0.865 51.176 52.037 0.007 0.000 0.800 343 A CB 0.507 19.515 19.000 0.012 0.000 1.052 343 A HN 0.371 nan 8.150 nan 0.000 0.493 344 P HA 0.384 nan 4.420 nan 0.000 0.278 344 P C -0.201 177.089 177.300 -0.017 0.000 1.266 344 P CA -0.211 62.881 63.100 -0.014 0.000 0.807 344 P CB 0.782 32.466 31.700 -0.027 0.000 1.094 345 T N -1.658 112.887 114.554 -0.015 0.000 2.909 345 T HA 0.621 4.973 4.350 0.004 0.000 0.289 345 T C -0.037 174.633 174.700 -0.050 0.000 1.005 345 T CA -0.625 61.472 62.100 -0.005 0.000 1.084 345 T CB 0.591 69.468 68.868 0.015 0.000 0.975 345 T HN 0.410 nan 8.240 nan 0.000 0.509 346 M N 3.341 122.913 119.600 -0.046 0.000 2.327 346 M HA 0.503 4.985 4.480 0.004 0.000 0.298 346 M C -2.810 173.425 176.300 -0.108 0.000 1.065 346 M CA -2.316 52.874 55.300 -0.184 0.000 0.916 346 M CB 2.295 34.639 32.600 -0.426 0.000 1.630 346 M HN 0.351 nan 8.290 nan 0.000 0.442 347 P HA 0.272 nan 4.420 nan 0.000 0.275 347 P C -1.433 175.709 177.300 -0.264 0.000 1.228 347 P CA 0.221 63.270 63.100 -0.086 0.000 0.786 347 P CB 0.220 31.872 31.700 -0.081 0.000 0.927 348 F N 0.492 120.388 119.950 -0.090 0.000 2.507 348 F HA 0.152 4.681 4.527 0.003 0.000 0.328 348 F C 1.870 177.576 175.800 -0.156 0.000 1.136 348 F CA -0.202 57.684 58.000 -0.190 0.000 0.930 348 F CB 1.573 40.469 39.000 -0.173 0.000 1.166 348 F HN 0.262 nan 8.300 nan 0.000 0.436 349 S N 2.546 118.182 115.700 -0.106 0.000 2.402 349 S HA -0.212 4.260 4.470 0.004 0.000 0.233 349 S C 1.659 176.276 174.600 0.028 0.000 1.030 349 S CA 0.987 59.153 58.200 -0.056 0.000 1.003 349 S CB -0.392 62.756 63.200 -0.088 0.000 0.813 349 S HN 0.708 nan 8.310 nan 0.000 0.477 350 W N 2.661 123.973 121.300 0.020 0.000 2.350 350 W HA 0.142 4.804 4.660 0.003 0.000 0.289 350 W C 1.707 178.120 176.519 -0.176 0.000 1.215 350 W CA 0.232 57.538 57.345 -0.066 0.000 1.236 350 W CB -0.905 28.576 29.460 0.035 0.000 1.130 350 W HN 0.532 nan 8.180 nan 0.000 0.541 351 I N -4.840 115.822 120.570 0.154 0.000 3.399 351 I HA 0.314 4.486 4.170 0.004 0.000 0.345 351 I C -0.369 175.878 176.117 0.217 0.000 1.512 351 I CA -0.791 60.586 61.300 0.127 0.000 1.047 351 I CB -1.130 36.992 38.000 0.203 0.000 1.552 351 I HN -0.250 nan 8.210 nan 0.000 0.494 352 F N 1.139 121.149 119.950 0.100 0.000 3.080 352 F HA -0.279 4.250 4.527 0.002 0.000 0.292 352 F C 0.647 176.475 175.800 0.047 0.000 0.891 352 F CA 1.123 59.158 58.000 0.057 0.000 1.086 352 F CB -2.280 36.735 39.000 0.025 0.000 1.095 352 F HN 0.622 nan 8.300 nan 0.000 0.633 353 D N -1.649 118.839 120.400 0.146 0.000 3.077 353 D HA -0.239 4.403 4.640 0.004 0.000 0.217 353 D C 0.773 177.137 176.300 0.108 0.000 1.162 353 D CA 1.318 55.374 54.000 0.093 0.000 0.943 353 D CB -0.604 40.231 40.800 0.058 0.000 1.122 353 D HN 0.563 nan 8.370 nan 0.000 0.413 354 R N 0.331 120.923 120.500 0.154 0.000 2.738 354 R HA 0.270 4.612 4.340 0.004 0.000 0.268 354 R C 0.945 177.331 176.300 0.143 0.000 1.062 354 R CA 0.269 56.447 56.100 0.129 0.000 1.158 354 R CB 0.566 30.948 30.300 0.137 0.000 1.046 354 R HN 0.175 nan 8.270 nan 0.000 0.493 355 Q N 0.769 120.638 119.800 0.114 0.000 2.306 355 Q HA 0.489 4.831 4.340 0.004 0.000 0.265 355 Q C -0.695 175.387 176.000 0.136 0.000 1.022 355 Q CA -0.868 55.011 55.803 0.126 0.000 0.853 355 Q CB 2.397 31.173 28.738 0.064 0.000 1.327 355 Q HN 0.451 nan 8.270 nan 0.000 0.449 356 V N -1.739 118.286 119.914 0.185 0.000 3.040 356 V HA 0.573 4.695 4.120 0.004 0.000 0.312 356 V C -0.723 175.447 176.094 0.128 0.000 1.115 356 V CA -1.252 61.129 62.300 0.135 0.000 0.998 356 V CB 1.905 33.787 31.823 0.098 0.000 1.042 356 V HN 0.703 nan 8.190 nan 0.000 0.433 357 K N 1.665 122.115 120.400 0.084 0.000 2.350 357 K HA 0.430 4.752 4.320 0.004 0.000 0.279 357 K C -0.610 176.034 176.600 0.073 0.000 1.027 357 K CA -0.524 55.801 56.287 0.063 0.000 0.969 357 K CB 0.766 33.294 32.500 0.046 0.000 0.954 357 K HN 0.605 nan 8.250 nan 0.000 0.474 358 L N 0.000 121.258 121.223 0.058 0.000 2.949 358 L HA 0.000 4.342 4.340 0.004 0.000 0.249 358 L CA 0.000 54.877 54.840 0.062 0.000 0.813 358 L CB 0.000 42.082 42.059 0.039 0.000 0.961 358 L HN 0.000 nan 8.230 nan 0.000 0.502