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 2qys_1_A DATA FIRST_RESID 5 DATA SEQUENCE GMKSKILIFG GTGYIGNHMV KGSLKLGHPT YVFTRPNSSK TTLLDEFQSL DATA SEQUENCE GAIIVKGELD EHEKLVELMK KVDVVISALA FPQILDQFKI LEAIKVAGNI DATA SEQUENCE KRFLPSDFGV EEDRINALPP FEALIERKRM IRRAIEEANI PYTYVSANCF DATA SEQUENCE ASYFINYLLR PYDPKDEITV YGTGEAKFAM NYEQDIGLYT IKVATDPRAL DATA SEQUENCE NRVVIYRPST NIITQLELIS RWEKKIGKKF KKIHVPEEEI VALTKELPEP DATA SEQUENCE ENIPIAILHC LFIDGATMSY DFKENDVEAS TLYPELKFTT IDELLDIFVH DATA SEQUENCE DPPPPASAAF 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 5 G C 0.000 174.894 174.900 -0.010 0.000 0.946 5 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 6 M N 1.658 121.247 119.600 -0.017 0.000 2.502 6 M HA 0.332 4.813 4.480 0.001 0.000 0.243 6 M C 0.390 176.694 176.300 0.007 0.000 1.130 6 M CA 0.401 55.699 55.300 -0.003 0.000 1.055 6 M CB -0.374 32.223 32.600 -0.006 0.000 1.457 6 M HN 0.033 nan 8.290 nan 0.000 0.488 7 K N 2.177 122.565 120.400 -0.020 0.000 2.484 7 K HA 0.098 4.419 4.320 0.001 0.000 0.280 7 K C 0.176 176.854 176.600 0.130 0.000 1.013 7 K CA 0.190 56.468 56.287 -0.016 0.000 1.029 7 K CB 0.252 32.646 32.500 -0.176 0.000 0.902 7 K HN 0.095 nan 8.250 nan 0.000 0.481 8 S N 2.887 118.734 115.700 0.245 0.000 2.560 8 S HA 0.030 4.500 4.470 0.001 0.000 0.284 8 S C 0.285 175.010 174.600 0.208 0.000 1.327 8 S CA -0.183 58.126 58.200 0.181 0.000 1.055 8 S CB 0.509 63.779 63.200 0.117 0.000 0.868 8 S HN 0.238 nan 8.310 nan 0.000 0.506 9 K N 2.323 122.803 120.400 0.134 0.000 2.297 9 K HA 0.350 4.671 4.320 0.001 0.000 0.286 9 K C -0.531 176.136 176.600 0.111 0.000 1.053 9 K CA 0.075 56.460 56.287 0.163 0.000 0.940 9 K CB 0.482 33.087 32.500 0.175 0.000 1.019 9 K HN 0.494 nan 8.250 nan 0.000 0.475 10 I N 4.392 125.033 120.570 0.118 0.000 2.354 10 I HA 0.203 4.374 4.170 0.001 0.000 0.292 10 I C -0.747 175.430 176.117 0.100 0.000 0.989 10 I CA -1.156 60.172 61.300 0.048 0.000 1.188 10 I CB 1.291 39.254 38.000 -0.062 0.000 1.342 10 I HN 0.337 nan 8.210 nan 0.000 0.457 11 L N 8.569 129.819 121.223 0.044 0.000 2.287 11 L HA 0.609 4.950 4.340 0.001 0.000 0.287 11 L C -0.849 175.990 176.870 -0.052 0.000 1.022 11 L CA -0.014 54.815 54.840 -0.018 0.000 0.814 11 L CB 1.015 43.011 42.059 -0.104 0.000 1.217 11 L HN 0.396 nan 8.230 nan 0.000 0.420 12 I N 5.169 125.665 120.570 -0.123 0.000 2.433 12 I HA 0.382 4.553 4.170 0.001 0.000 0.292 12 I C -0.995 175.025 176.117 -0.163 0.000 1.001 12 I CA -0.407 60.853 61.300 -0.065 0.000 1.119 12 I CB 1.533 39.497 38.000 -0.060 0.000 1.289 12 I HN 0.446 nan 8.210 nan 0.000 0.438 13 F N 2.667 122.697 119.950 0.134 0.000 2.450 13 F HA 0.554 5.082 4.527 0.001 0.000 0.332 13 F C 1.121 177.006 175.800 0.142 0.000 1.093 13 F CA -0.374 57.726 58.000 0.166 0.000 1.003 13 F CB 1.922 41.007 39.000 0.141 0.000 1.151 13 F HN 0.681 nan 8.300 nan 0.000 0.474 14 G N 1.538 110.528 108.800 0.316 0.000 2.147 14 G HA2 -0.246 3.715 3.960 0.001 0.000 0.244 14 G HA3 -0.246 3.715 3.960 0.001 0.000 0.244 14 G C 1.196 176.180 174.900 0.140 0.000 1.005 14 G CA 0.273 45.499 45.100 0.209 0.000 0.713 14 G HN 1.204 nan 8.290 nan 0.000 0.515 15 G N -0.044 108.833 108.800 0.128 0.000 2.448 15 G HA2 0.049 4.010 3.960 0.001 0.000 0.219 15 G HA3 0.049 4.010 3.960 0.001 0.000 0.219 15 G C 1.701 176.731 174.900 0.217 0.000 1.127 15 G CA 2.048 47.203 45.100 0.092 0.000 0.766 15 G HN 1.509 nan 8.290 nan 0.000 0.552 16 T N -1.588 113.088 114.554 0.202 0.000 3.129 16 T HA 0.416 4.767 4.350 0.001 0.000 0.251 16 T C 1.305 176.054 174.700 0.081 0.000 1.117 16 T CA 0.291 62.475 62.100 0.141 0.000 1.034 16 T CB 0.454 69.360 68.868 0.063 0.000 0.968 16 T HN 0.259 nan 8.240 nan 0.000 0.526 17 G N -0.238 108.617 108.800 0.091 0.000 2.616 17 G HA2 0.352 4.313 3.960 0.001 0.000 0.268 17 G HA3 0.352 4.313 3.960 0.001 0.000 0.268 17 G C 0.231 175.184 174.900 0.087 0.000 1.213 17 G CA -0.622 44.535 45.100 0.095 0.000 0.926 17 G HN 0.161 nan 8.290 nan 0.000 0.523 18 Y N 0.305 120.623 120.300 0.029 0.000 2.053 18 Y HA -0.180 4.371 4.550 0.001 0.000 0.277 18 Y C 2.486 178.398 175.900 0.020 0.000 1.159 18 Y CA 2.251 60.379 58.100 0.046 0.000 1.125 18 Y CB -0.150 38.372 38.460 0.105 0.000 0.969 18 Y HN 0.281 nan 8.280 nan 0.000 0.492 19 I N 0.241 120.788 120.570 -0.038 0.000 2.716 19 I HA 0.068 4.239 4.170 0.001 0.000 0.259 19 I C 2.394 178.396 176.117 -0.191 0.000 1.172 19 I CA 1.322 62.478 61.300 -0.240 0.000 1.478 19 I CB -0.779 37.049 38.000 -0.287 0.000 1.104 19 I HN 0.298 nan 8.210 nan 0.000 0.439 20 G N 0.978 109.713 108.800 -0.108 0.000 2.442 20 G HA2 -0.373 3.587 3.960 0.001 0.000 0.219 20 G HA3 -0.373 3.587 3.960 0.001 0.000 0.219 20 G C 1.348 176.181 174.900 -0.112 0.000 1.141 20 G CA 1.112 46.155 45.100 -0.094 0.000 0.763 20 G HN 0.633 nan 8.290 nan 0.000 0.554 21 N N -0.477 118.161 118.700 -0.105 0.000 2.364 21 N HA -0.087 4.654 4.740 0.001 0.000 0.183 21 N C 1.731 177.089 175.510 -0.253 0.000 1.022 21 N CA 1.498 54.518 53.050 -0.051 0.000 0.883 21 N CB -0.598 37.883 38.487 -0.009 0.000 0.965 21 N HN 0.514 nan 8.380 nan 0.000 0.438 22 H N -1.036 117.925 119.070 -0.183 0.000 2.470 22 H HA 0.223 4.780 4.556 0.001 0.000 0.289 22 H C 1.722 176.929 175.328 -0.201 0.000 1.033 22 H CA 1.191 57.112 56.048 -0.212 0.000 1.331 22 H CB 0.099 29.683 29.762 -0.296 0.000 1.414 22 H HN 0.201 nan 8.280 nan 0.000 0.545 23 M N -0.516 119.011 119.600 -0.123 0.000 2.200 23 M HA -0.123 4.358 4.480 0.001 0.000 0.265 23 M C 1.994 178.187 176.300 -0.179 0.000 1.066 23 M CA 0.768 55.983 55.300 -0.141 0.000 1.127 23 M CB 0.291 32.789 32.600 -0.170 0.000 1.379 23 M HN 0.113 nan 8.290 nan 0.000 0.420 24 V N 0.596 120.344 119.914 -0.277 0.000 2.295 24 V HA -0.282 3.839 4.120 0.001 0.000 0.246 24 V C 2.117 177.999 176.094 -0.354 0.000 1.049 24 V CA 1.827 63.862 62.300 -0.442 0.000 1.024 24 V CB -0.642 30.595 31.823 -0.977 0.000 0.648 24 V HN 0.435 nan 8.190 nan 0.000 0.447 25 K N 0.220 120.459 120.400 -0.268 0.000 2.097 25 K HA -0.080 4.240 4.320 0.001 0.000 0.205 25 K C 2.227 178.766 176.600 -0.101 0.000 1.050 25 K CA 1.371 57.574 56.287 -0.141 0.000 0.938 25 K CB -0.599 31.863 32.500 -0.063 0.000 0.718 25 K HN 0.553 nan 8.250 nan 0.000 0.442 26 G N 0.372 109.115 108.800 -0.095 0.000 2.408 26 G HA2 -0.251 3.709 3.960 0.001 0.000 0.217 26 G HA3 -0.251 3.709 3.960 0.001 0.000 0.217 26 G C 1.528 176.391 174.900 -0.062 0.000 1.150 26 G CA 0.845 45.899 45.100 -0.077 0.000 0.776 26 G HN 0.272 nan 8.290 nan 0.000 0.542 27 S N -0.053 115.602 115.700 -0.074 0.000 2.356 27 S HA -0.009 4.462 4.470 0.001 0.000 0.223 27 S C 2.431 177.037 174.600 0.009 0.000 1.032 27 S CA 1.040 59.226 58.200 -0.023 0.000 1.005 27 S CB -0.255 62.895 63.200 -0.082 0.000 0.867 27 S HN 0.331 nan 8.310 nan 0.000 0.449 28 L N 1.153 122.338 121.223 -0.063 0.000 2.056 28 L HA -0.035 4.306 4.340 0.001 0.000 0.207 28 L C 2.649 179.486 176.870 -0.056 0.000 1.078 28 L CA 1.531 56.332 54.840 -0.064 0.000 0.749 28 L CB -0.491 41.512 42.059 -0.093 0.000 0.901 28 L HN 0.332 nan 8.230 nan 0.000 0.433 29 K N 0.885 121.251 120.400 -0.058 0.000 2.147 29 K HA -0.151 4.170 4.320 0.001 0.000 0.205 29 K C 1.798 178.355 176.600 -0.071 0.000 1.049 29 K CA 1.200 57.450 56.287 -0.060 0.000 0.936 29 K CB -0.016 32.447 32.500 -0.061 0.000 0.722 29 K HN 0.296 nan 8.250 nan 0.000 0.446 30 L N 0.096 121.285 121.223 -0.057 0.000 2.612 30 L HA 0.147 4.487 4.340 0.001 0.000 0.230 30 L C 0.924 177.689 176.870 -0.175 0.000 1.140 30 L CA 0.403 55.193 54.840 -0.084 0.000 0.896 30 L CB 0.166 42.230 42.059 0.009 0.000 1.065 30 L HN 0.557 nan 8.230 nan 0.000 0.447 31 G N -0.591 108.130 108.800 -0.132 0.000 2.143 31 G HA2 -0.251 3.709 3.960 0.001 0.000 0.248 31 G HA3 -0.251 3.709 3.960 0.001 0.000 0.248 31 G C 0.183 174.965 174.900 -0.196 0.000 0.991 31 G CA -0.268 44.734 45.100 -0.162 0.000 0.689 31 G HN 0.420 nan 8.290 nan 0.000 0.522 32 H N 0.553 119.585 119.070 -0.063 0.000 2.548 32 H HA 0.307 4.864 4.556 0.001 0.000 0.331 32 H C -2.247 173.048 175.328 -0.056 0.000 1.093 32 H CA -1.508 54.512 56.048 -0.047 0.000 1.367 32 H CB 1.288 31.026 29.762 -0.041 0.000 1.455 32 H HN 0.075 nan 8.280 nan 0.000 0.519 33 P HA 0.032 nan 4.420 nan 0.000 0.267 33 P C -0.589 176.711 177.300 -0.001 0.000 1.209 33 P CA 0.266 63.368 63.100 0.003 0.000 0.763 33 P CB 0.524 32.262 31.700 0.062 0.000 0.816 34 T N 3.938 118.407 114.554 -0.141 0.000 2.786 34 T HA 0.388 4.738 4.350 0.001 0.000 0.283 34 T C -0.711 173.834 174.700 -0.258 0.000 0.992 34 T CA -0.242 61.781 62.100 -0.128 0.000 0.954 34 T CB 0.217 69.000 68.868 -0.143 0.000 0.934 34 T HN 0.126 nan 8.240 nan 0.000 0.440 35 Y N 1.539 121.788 120.300 -0.085 0.000 2.328 35 Y HA 0.534 5.084 4.550 0.001 0.000 0.337 35 Y C 0.043 175.871 175.900 -0.119 0.000 1.008 35 Y CA -0.980 57.071 58.100 -0.082 0.000 1.129 35 Y CB 1.344 39.762 38.460 -0.070 0.000 1.185 35 Y HN 0.308 nan 8.280 nan 0.000 0.476 36 V N 5.433 125.362 119.914 0.025 0.000 2.326 36 V HA 0.187 4.307 4.120 0.001 0.000 0.281 36 V C -0.733 175.381 176.094 0.034 0.000 1.015 36 V CA -0.945 61.348 62.300 -0.012 0.000 0.823 36 V CB 0.666 32.483 31.823 -0.010 0.000 1.009 36 V HN 0.555 nan 8.190 nan 0.000 0.436 37 F N 4.344 124.176 119.950 -0.196 0.000 2.424 37 F HA 0.632 5.160 4.527 0.001 0.000 0.356 37 F C 0.425 176.216 175.800 -0.014 0.000 1.110 37 F CA 0.567 58.475 58.000 -0.153 0.000 1.161 37 F CB 1.216 39.976 39.000 -0.400 0.000 1.115 37 F HN 0.509 nan 8.300 nan 0.000 0.507 38 T N 6.048 120.382 114.554 -0.368 0.000 2.894 38 T HA 0.432 4.782 4.350 0.001 0.000 0.309 38 T C -0.510 174.026 174.700 -0.273 0.000 1.208 38 T CA -0.833 61.163 62.100 -0.174 0.000 1.016 38 T CB 0.953 69.790 68.868 -0.051 0.000 1.192 38 T HN 0.685 nan 8.240 nan 0.000 0.491 39 R N 3.346 123.782 120.500 -0.107 0.000 2.698 39 R HA 0.156 4.497 4.340 0.001 0.000 0.266 39 R C -1.638 174.609 176.300 -0.087 0.000 1.026 39 R CA -1.023 55.029 56.100 -0.080 0.000 1.102 39 R CB 0.291 30.592 30.300 0.002 0.000 0.978 39 R HN 0.468 nan 8.270 nan 0.000 0.436 40 P HA -0.145 nan 4.420 nan 0.000 0.215 40 P C -0.507 176.771 177.300 -0.036 0.000 1.153 40 P CA 1.325 64.391 63.100 -0.058 0.000 0.853 40 P CB 0.183 31.860 31.700 -0.038 0.000 0.788 41 N N 0.180 118.868 118.700 -0.021 0.000 2.807 41 N HA 0.167 4.907 4.740 0.001 0.000 0.259 41 N C -0.436 175.066 175.510 -0.013 0.000 1.149 41 N CA -0.246 52.797 53.050 -0.012 0.000 1.042 41 N CB 0.027 38.514 38.487 -0.000 0.000 1.367 41 N HN 0.137 nan 8.380 nan 0.000 0.516 42 S N -0.271 115.415 115.700 -0.023 0.000 2.508 42 S HA 0.227 4.698 4.470 0.001 0.000 0.284 42 S C 1.022 175.606 174.600 -0.026 0.000 1.192 42 S CA -0.801 57.384 58.200 -0.025 0.000 1.070 42 S CB 1.713 64.889 63.200 -0.039 0.000 1.004 42 S HN 0.396 nan 8.310 nan 0.000 0.493 43 S N 1.084 116.771 115.700 -0.023 0.000 2.540 43 S HA 0.239 4.710 4.470 0.001 0.000 0.218 43 S C 0.309 174.885 174.600 -0.040 0.000 0.977 43 S CA -0.538 57.647 58.200 -0.025 0.000 0.918 43 S CB -0.197 62.995 63.200 -0.013 0.000 0.806 43 S HN 0.611 nan 8.310 nan 0.000 0.496 44 K N 2.163 122.532 120.400 -0.053 0.000 3.129 44 K HA 0.315 4.636 4.320 0.001 0.000 0.224 44 K C 0.159 176.689 176.600 -0.116 0.000 1.249 44 K CA -0.036 56.199 56.287 -0.088 0.000 1.177 44 K CB 0.160 32.605 32.500 -0.091 0.000 1.393 44 K HN 0.239 nan 8.250 nan 0.000 0.459 45 T N 0.133 114.631 114.554 -0.093 0.000 2.904 45 T HA -0.112 4.238 4.350 0.001 0.000 0.267 45 T C 1.968 176.596 174.700 -0.121 0.000 1.059 45 T CA 1.904 63.948 62.100 -0.094 0.000 1.137 45 T CB 0.088 68.916 68.868 -0.066 0.000 0.879 45 T HN 0.503 nan 8.240 nan 0.000 0.467 46 T N 0.360 114.838 114.554 -0.126 0.000 3.023 46 T HA 0.101 4.452 4.350 0.001 0.000 0.266 46 T C 1.844 176.415 174.700 -0.214 0.000 1.093 46 T CA 0.300 62.318 62.100 -0.137 0.000 1.129 46 T CB -0.333 68.471 68.868 -0.107 0.000 0.899 46 T HN 0.158 nan 8.240 nan 0.000 0.491 47 L N 0.451 121.497 121.223 -0.295 0.000 2.162 47 L HA 0.401 4.742 4.340 0.001 0.000 0.205 47 L C 2.212 178.607 176.870 -0.791 0.000 1.086 47 L CA 1.158 55.676 54.840 -0.536 0.000 0.778 47 L CB -0.656 41.084 42.059 -0.531 0.000 0.928 47 L HN 0.246 nan 8.230 nan 0.000 0.446 48 L N -0.657 120.276 121.223 -0.483 0.000 2.046 48 L HA -0.190 4.150 4.340 0.001 0.000 0.208 48 L C 2.209 178.981 176.870 -0.164 0.000 1.077 48 L CA 1.256 55.916 54.840 -0.300 0.000 0.747 48 L CB -0.830 41.153 42.059 -0.127 0.000 0.896 48 L HN 0.261 nan 8.230 nan 0.000 0.432 49 D N -0.139 120.171 120.400 -0.150 0.000 2.123 49 D HA -0.236 4.405 4.640 0.001 0.000 0.196 49 D C 2.001 178.260 176.300 -0.070 0.000 0.992 49 D CA 1.282 55.231 54.000 -0.085 0.000 0.833 49 D CB -0.008 40.744 40.800 -0.080 0.000 0.954 49 D HN 0.421 nan 8.370 nan 0.000 0.455 50 E N 0.042 120.165 120.200 -0.129 0.000 2.051 50 E HA -0.160 4.190 4.350 0.001 0.000 0.192 50 E C 2.202 178.844 176.600 0.070 0.000 0.991 50 E CA 0.678 57.036 56.400 -0.070 0.000 0.799 50 E CB -0.206 29.413 29.700 -0.135 0.000 0.748 50 E HN 0.312 nan 8.360 nan 0.000 0.449 51 F N 0.766 120.675 119.950 -0.069 0.000 2.095 51 F HA -0.269 4.259 4.527 0.001 0.000 0.298 51 F C 2.872 178.628 175.800 -0.073 0.000 1.104 51 F CA 1.097 59.052 58.000 -0.075 0.000 1.232 51 F CB -0.226 38.727 39.000 -0.077 0.000 0.987 51 F HN 0.200 nan 8.300 nan 0.000 0.475 52 Q N 0.707 120.590 119.800 0.139 0.000 2.084 52 Q HA -0.214 4.127 4.340 0.001 0.000 0.202 52 Q C 2.222 178.230 176.000 0.014 0.000 0.978 52 Q CA 2.283 58.112 55.803 0.043 0.000 0.844 52 Q CB -0.096 28.650 28.738 0.014 0.000 0.898 52 Q HN 0.390 nan 8.270 nan 0.000 0.426 53 S N -0.431 115.277 115.700 0.014 0.000 2.474 53 S HA -0.079 4.391 4.470 0.001 0.000 0.235 53 S C 1.628 176.228 174.600 -0.000 0.000 0.997 53 S CA 0.713 58.912 58.200 -0.001 0.000 0.949 53 S CB -0.182 63.014 63.200 -0.007 0.000 0.766 53 S HN 0.423 nan 8.310 nan 0.000 0.517 54 L N 0.530 121.762 121.223 0.017 0.000 2.567 54 L HA 0.359 4.700 4.340 0.001 0.000 0.225 54 L C 1.902 178.756 176.870 -0.027 0.000 1.119 54 L CA 0.457 55.298 54.840 0.001 0.000 0.871 54 L CB -0.155 41.917 42.059 0.022 0.000 1.036 54 L HN 0.618 nan 8.230 nan 0.000 0.459 55 G N -0.434 108.347 108.800 -0.033 0.000 2.211 55 G HA2 -0.193 3.768 3.960 0.001 0.000 0.201 55 G HA3 -0.193 3.768 3.960 0.001 0.000 0.201 55 G C 0.405 175.246 174.900 -0.100 0.000 0.997 55 G CA -0.184 44.878 45.100 -0.064 0.000 0.652 55 G HN 0.390 nan 8.290 nan 0.000 0.500 56 A N 0.337 123.103 122.820 -0.090 0.000 2.445 56 A HA 0.640 4.960 4.320 0.001 0.000 0.242 56 A C 0.452 177.950 177.584 -0.144 0.000 1.075 56 A CA 0.290 52.244 52.037 -0.139 0.000 0.777 56 A CB 0.177 19.104 19.000 -0.121 0.000 1.013 56 A HN 0.761 nan 8.150 nan 0.000 0.493 57 I N 3.545 123.966 120.570 -0.248 0.000 2.307 57 I HA 0.152 4.323 4.170 0.001 0.000 0.289 57 I C -0.447 175.616 176.117 -0.091 0.000 1.021 57 I CA -0.422 60.741 61.300 -0.229 0.000 1.224 57 I CB 0.730 38.423 38.000 -0.512 0.000 1.376 57 I HN 0.397 nan 8.210 nan 0.000 0.470 58 I N 7.602 128.156 120.570 -0.028 0.000 2.416 58 I HA 0.197 4.367 4.170 0.001 0.000 0.288 58 I C 0.128 176.250 176.117 0.010 0.000 1.051 58 I CA -0.349 60.953 61.300 0.005 0.000 1.375 58 I CB 1.222 39.225 38.000 0.006 0.000 1.407 58 I HN 0.152 nan 8.210 nan 0.000 0.516 59 V N 7.501 127.416 119.914 0.002 0.000 2.349 59 V HA 0.289 4.410 4.120 0.001 0.000 0.284 59 V C 0.272 176.220 176.094 -0.243 0.000 1.014 59 V CA -0.976 61.314 62.300 -0.017 0.000 0.826 59 V CB 1.398 33.309 31.823 0.146 0.000 1.009 59 V HN 0.618 nan 8.190 nan 0.000 0.431 60 K N 3.231 123.503 120.400 -0.213 0.000 2.205 60 K HA 0.773 5.094 4.320 0.001 0.000 0.279 60 K C 0.411 176.789 176.600 -0.369 0.000 1.027 60 K CA -0.084 56.019 56.287 -0.306 0.000 0.932 60 K CB 1.826 34.234 32.500 -0.153 0.000 1.032 60 K HN 0.927 nan 8.250 nan 0.000 0.466 61 G N 1.448 109.933 108.800 -0.526 0.000 2.322 61 G HA2 0.106 4.066 3.960 0.001 0.000 0.295 61 G HA3 0.106 4.066 3.960 0.001 0.000 0.295 61 G C -1.654 173.178 174.900 -0.114 0.000 1.369 61 G CA -0.706 44.237 45.100 -0.261 0.000 0.821 61 G HN 0.363 nan 8.290 nan 0.000 0.536 62 E N -0.238 120.094 120.200 0.221 0.000 2.235 62 E HA 0.449 4.799 4.350 0.001 0.000 0.265 62 E C 1.150 178.022 176.600 0.454 0.000 0.940 62 E CA -0.864 55.708 56.400 0.287 0.000 0.819 62 E CB 2.205 32.004 29.700 0.165 0.000 1.206 62 E HN 0.364 nan 8.360 nan 0.000 0.409 63 L N 0.722 122.159 121.223 0.357 0.000 2.362 63 L HA -0.135 4.206 4.340 0.001 0.000 0.219 63 L C 1.019 177.966 176.870 0.128 0.000 1.134 63 L CA 0.765 55.727 54.840 0.202 0.000 0.807 63 L CB -0.079 42.048 42.059 0.114 0.000 0.927 63 L HN 0.325 nan 8.230 nan 0.000 0.447 64 D N 0.246 120.733 120.400 0.144 0.000 2.363 64 D HA -0.064 4.576 4.640 0.001 0.000 0.220 64 D C 0.556 176.933 176.300 0.128 0.000 0.994 64 D CA 0.613 54.681 54.000 0.112 0.000 0.890 64 D CB 0.069 40.925 40.800 0.093 0.000 0.906 64 D HN 0.385 nan 8.370 nan 0.000 0.530 65 E N 0.279 120.573 120.200 0.157 0.000 1.979 65 E HA -0.001 4.349 4.350 0.001 0.000 0.285 65 E C 0.771 177.444 176.600 0.122 0.000 1.188 65 E CA -0.161 56.328 56.400 0.149 0.000 1.214 65 E CB 0.377 30.187 29.700 0.184 0.000 1.210 65 E HN 0.253 nan 8.360 nan 0.000 0.477 66 H N 2.841 121.930 119.070 0.031 0.000 2.319 66 H HA -0.197 4.359 4.556 0.001 0.000 0.297 66 H C 1.415 176.745 175.328 0.003 0.000 1.097 66 H CA 2.279 58.328 56.048 0.002 0.000 1.285 66 H CB 0.438 30.200 29.762 -0.001 0.000 1.368 66 H HN 0.405 nan 8.280 nan 0.000 0.495 67 E N 0.121 120.287 120.200 -0.057 0.000 2.077 67 E HA -0.205 4.145 4.350 0.001 0.000 0.193 67 E C 2.262 178.806 176.600 -0.095 0.000 0.989 67 E CA 1.100 57.435 56.400 -0.109 0.000 0.800 67 E CB -0.074 29.628 29.700 0.005 0.000 0.746 67 E HN 0.500 nan 8.360 nan 0.000 0.452 68 K N 1.207 121.597 120.400 -0.017 0.000 2.057 68 K HA -0.150 4.170 4.320 0.001 0.000 0.207 68 K C 2.194 178.783 176.600 -0.019 0.000 1.049 68 K CA 0.884 57.189 56.287 0.029 0.000 0.931 68 K CB -0.052 32.527 32.500 0.132 0.000 0.714 68 K HN 0.070 nan 8.250 nan 0.000 0.440 69 L N 0.637 121.810 121.223 -0.083 0.000 2.046 69 L HA -0.191 4.149 4.340 0.001 0.000 0.208 69 L C 2.440 179.206 176.870 -0.174 0.000 1.077 69 L CA 0.938 55.685 54.840 -0.155 0.000 0.747 69 L CB -0.435 41.508 42.059 -0.193 0.000 0.896 69 L HN 0.040 nan 8.230 nan 0.000 0.432 70 V N -0.456 119.305 119.914 -0.255 0.000 2.295 70 V HA -0.239 3.882 4.120 0.001 0.000 0.246 70 V C 2.515 178.526 176.094 -0.139 0.000 1.049 70 V CA 1.622 63.786 62.300 -0.227 0.000 1.024 70 V CB -0.470 31.172 31.823 -0.301 0.000 0.648 70 V HN 0.425 nan 8.190 nan 0.000 0.447 71 E N -0.289 119.844 120.200 -0.112 0.000 2.204 71 E HA -0.167 4.183 4.350 0.001 0.000 0.194 71 E C 2.012 178.562 176.600 -0.084 0.000 0.989 71 E CA 0.863 57.218 56.400 -0.076 0.000 0.824 71 E CB -0.310 29.362 29.700 -0.046 0.000 0.756 71 E HN 0.466 nan 8.360 nan 0.000 0.477 72 L N 0.342 121.511 121.223 -0.091 0.000 2.044 72 L HA -0.057 4.283 4.340 0.001 0.000 0.205 72 L C 2.079 178.846 176.870 -0.171 0.000 1.075 72 L CA 1.356 56.120 54.840 -0.127 0.000 0.747 72 L CB -0.464 41.543 42.059 -0.087 0.000 0.903 72 L HN 0.000 nan 8.230 nan 0.000 0.435 73 M N -0.302 119.218 119.600 -0.134 0.000 2.106 73 M HA -0.253 4.228 4.480 0.001 0.000 0.259 73 M C 2.118 178.349 176.300 -0.116 0.000 1.068 73 M CA 1.636 56.864 55.300 -0.120 0.000 1.100 73 M CB -1.125 31.411 32.600 -0.107 0.000 1.351 73 M HN 0.272 nan 8.290 nan 0.000 0.404 74 K N 0.078 120.415 120.400 -0.104 0.000 2.360 74 K HA -0.138 4.183 4.320 0.001 0.000 0.201 74 K C 1.708 178.253 176.600 -0.091 0.000 1.046 74 K CA 0.914 57.151 56.287 -0.082 0.000 0.945 74 K CB -0.049 32.411 32.500 -0.066 0.000 0.750 74 K HN 0.417 nan 8.250 nan 0.000 0.464 75 K N 0.467 120.782 120.400 -0.141 0.000 2.379 75 K HA 0.032 4.353 4.320 0.001 0.000 0.194 75 K C 0.712 177.197 176.600 -0.191 0.000 1.031 75 K CA 0.141 56.330 56.287 -0.164 0.000 1.037 75 K CB 0.636 32.997 32.500 -0.233 0.000 0.824 75 K HN 0.010 nan 8.250 nan 0.000 0.516 76 V N -2.358 117.440 119.914 -0.193 0.000 3.204 76 V HA 0.353 4.473 4.120 0.001 0.000 0.316 76 V C -0.178 175.883 176.094 -0.054 0.000 1.160 76 V CA -0.750 61.468 62.300 -0.137 0.000 1.044 76 V CB 1.885 33.597 31.823 -0.186 0.000 1.136 76 V HN -0.123 nan 8.190 nan 0.000 0.455 77 D N -0.304 120.089 120.400 -0.012 0.000 2.531 77 D HA 0.251 4.892 4.640 0.001 0.000 0.263 77 D C 0.135 176.449 176.300 0.023 0.000 1.057 77 D CA 0.787 54.792 54.000 0.008 0.000 0.909 77 D CB 1.493 42.308 40.800 0.026 0.000 1.236 77 D HN 0.389 nan 8.370 nan 0.000 0.494 78 V N 1.767 121.698 119.914 0.029 0.000 2.604 78 V HA 0.416 4.537 4.120 0.001 0.000 0.305 78 V C -0.238 175.911 176.094 0.091 0.000 1.043 78 V CA -0.769 61.566 62.300 0.058 0.000 0.888 78 V CB 2.816 34.653 31.823 0.024 0.000 0.995 78 V HN -0.207 nan 8.190 nan 0.000 0.429 79 V N 5.762 125.786 119.914 0.183 0.000 2.487 79 V HA 0.564 4.685 4.120 0.001 0.000 0.298 79 V C -0.490 175.859 176.094 0.426 0.000 1.028 79 V CA -0.367 62.098 62.300 0.275 0.000 0.860 79 V CB 1.810 33.775 31.823 0.237 0.000 0.991 79 V HN 0.688 nan 8.190 nan 0.000 0.427 80 I N 3.410 124.198 120.570 0.363 0.000 2.436 80 I HA 0.446 4.616 4.170 0.001 0.000 0.289 80 I C -0.101 176.275 176.117 0.431 0.000 1.010 80 I CA -0.259 61.257 61.300 0.360 0.000 1.098 80 I CB 2.140 40.280 38.000 0.233 0.000 1.266 80 I HN 0.591 nan 8.210 nan 0.000 0.434 81 S N 4.621 120.593 115.700 0.453 0.000 2.437 81 S HA 0.704 5.175 4.470 0.001 0.000 0.305 81 S C 0.192 175.022 174.600 0.383 0.000 1.109 81 S CA -0.324 58.130 58.200 0.423 0.000 1.099 81 S CB 1.318 64.737 63.200 0.365 0.000 1.004 81 S HN 0.720 nan 8.310 nan 0.000 0.475 82 A N 5.831 128.828 122.820 0.295 0.000 2.676 82 A HA 0.429 4.750 4.320 0.001 0.000 0.297 82 A C 0.201 177.887 177.584 0.169 0.000 1.132 82 A CA -0.452 51.717 52.037 0.221 0.000 0.972 82 A CB -0.175 18.861 19.000 0.060 0.000 1.197 82 A HN 0.765 nan 8.150 nan 0.000 0.524 83 L N 0.392 121.715 121.223 0.167 0.000 2.467 83 L HA 0.348 4.689 4.340 0.001 0.000 0.270 83 L C 1.134 178.028 176.870 0.041 0.000 1.205 83 L CA -0.288 54.622 54.840 0.116 0.000 0.828 83 L CB 0.610 42.735 42.059 0.110 0.000 1.101 83 L HN 0.421 nan 8.230 nan 0.000 0.479 84 A N 1.761 124.597 122.820 0.028 0.000 2.296 84 A HA 0.286 4.606 4.320 0.001 0.000 0.264 84 A C 0.867 178.450 177.584 -0.001 0.000 1.097 84 A CA -0.210 51.802 52.037 -0.042 0.000 0.811 84 A CB 0.046 19.048 19.000 0.003 0.000 1.072 84 A HN 0.693 nan 8.150 nan 0.000 0.495 85 F N 0.203 120.207 119.950 0.091 0.000 2.115 85 F HA -0.152 4.376 4.527 0.001 0.000 0.300 85 F C -0.445 175.427 175.800 0.120 0.000 1.092 85 F CA 2.463 60.547 58.000 0.139 0.000 1.245 85 F CB -1.075 38.077 39.000 0.253 0.000 0.995 85 F HN 0.409 nan 8.300 nan 0.000 0.481 86 P HA -0.147 nan 4.420 nan 0.000 0.225 86 P C 0.656 178.046 177.300 0.149 0.000 1.148 86 P CA 1.254 64.471 63.100 0.195 0.000 0.779 86 P CB 0.034 31.825 31.700 0.152 0.000 0.780 87 Q N -1.825 118.058 119.800 0.137 0.000 2.198 87 Q HA 0.230 4.570 4.340 0.001 0.000 0.209 87 Q C 1.547 177.609 176.000 0.103 0.000 0.848 87 Q CA -0.115 55.754 55.803 0.111 0.000 0.974 87 Q CB -0.570 28.227 28.738 0.099 0.000 1.115 87 Q HN 0.220 nan 8.270 nan 0.000 0.494 88 I N -0.150 120.495 120.570 0.124 0.000 2.118 88 I HA -0.336 3.834 4.170 0.001 0.000 0.241 88 I C 1.548 177.723 176.117 0.096 0.000 1.070 88 I CA 1.503 62.863 61.300 0.100 0.000 1.327 88 I CB -0.208 37.874 38.000 0.136 0.000 1.034 88 I HN 0.291 nan 8.210 nan 0.000 0.405 89 L N 0.059 121.370 121.223 0.146 0.000 2.465 89 L HA -0.125 4.216 4.340 0.001 0.000 0.224 89 L C 1.558 178.577 176.870 0.249 0.000 1.145 89 L CA 0.581 55.571 54.840 0.250 0.000 0.834 89 L CB -0.629 41.565 42.059 0.226 0.000 0.944 89 L HN 0.266 nan 8.230 nan 0.000 0.451 90 D N 0.159 120.642 120.400 0.137 0.000 2.350 90 D HA -0.142 4.499 4.640 0.001 0.000 0.216 90 D C 1.996 178.323 176.300 0.046 0.000 0.968 90 D CA 0.724 54.783 54.000 0.099 0.000 0.894 90 D CB 0.091 40.935 40.800 0.073 0.000 0.909 90 D HN 0.444 nan 8.370 nan 0.000 0.520 91 Q N -0.790 119.018 119.800 0.015 0.000 2.437 91 Q HA -0.063 4.278 4.340 0.001 0.000 0.210 91 Q C 1.460 177.380 176.000 -0.133 0.000 0.972 91 Q CA 0.382 56.133 55.803 -0.086 0.000 0.903 91 Q CB -0.072 28.625 28.738 -0.068 0.000 0.967 91 Q HN 0.338 nan 8.270 nan 0.000 0.486 92 F N 0.974 120.904 119.950 -0.033 0.000 2.365 92 F HA -0.123 4.404 4.527 0.001 0.000 0.300 92 F C 1.930 177.688 175.800 -0.070 0.000 1.090 92 F CA 0.996 58.973 58.000 -0.039 0.000 1.408 92 F CB 0.203 39.188 39.000 -0.025 0.000 1.060 92 F HN -0.032 nan 8.300 nan 0.000 0.534 93 K N 0.082 120.521 120.400 0.065 0.000 2.103 93 K HA -0.063 4.258 4.320 0.001 0.000 0.204 93 K C 1.942 178.474 176.600 -0.112 0.000 1.052 93 K CA 1.188 57.477 56.287 0.002 0.000 0.945 93 K CB -0.140 32.355 32.500 -0.009 0.000 0.722 93 K HN 0.264 nan 8.250 nan 0.000 0.443 94 I N 0.852 121.261 120.570 -0.269 0.000 2.252 94 I HA -0.244 3.927 4.170 0.001 0.000 0.245 94 I C 2.245 178.128 176.117 -0.390 0.000 1.102 94 I CA 0.641 61.657 61.300 -0.473 0.000 1.385 94 I CB -0.112 37.459 38.000 -0.716 0.000 1.064 94 I HN 0.084 nan 8.210 nan 0.000 0.414 95 L N 1.090 122.119 121.223 -0.323 0.000 2.083 95 L HA -0.216 4.125 4.340 0.001 0.000 0.209 95 L C 2.369 179.168 176.870 -0.119 0.000 1.083 95 L CA 1.887 56.558 54.840 -0.281 0.000 0.752 95 L CB -0.592 41.354 42.059 -0.189 0.000 0.899 95 L HN 0.159 nan 8.230 nan 0.000 0.433 96 E N -0.387 119.801 120.200 -0.020 0.000 2.077 96 E HA -0.181 4.170 4.350 0.001 0.000 0.193 96 E C 2.122 178.772 176.600 0.083 0.000 0.989 96 E CA 1.468 57.903 56.400 0.057 0.000 0.800 96 E CB -0.281 29.467 29.700 0.080 0.000 0.746 96 E HN 0.536 nan 8.360 nan 0.000 0.452 97 A N 0.423 123.255 122.820 0.020 0.000 1.898 97 A HA -0.119 4.202 4.320 0.001 0.000 0.216 97 A C 2.317 179.839 177.584 -0.102 0.000 1.181 97 A CA 1.378 53.373 52.037 -0.071 0.000 0.620 97 A CB -0.657 18.244 19.000 -0.164 0.000 0.819 97 A HN 0.349 nan 8.150 nan 0.000 0.442 98 I N -0.440 120.039 120.570 -0.153 0.000 2.163 98 I HA -0.304 3.866 4.170 0.001 0.000 0.243 98 I C 2.487 178.555 176.117 -0.082 0.000 1.085 98 I CA 1.710 62.916 61.300 -0.157 0.000 1.347 98 I CB -0.313 37.519 38.000 -0.280 0.000 1.044 98 I HN 0.318 nan 8.210 nan 0.000 0.408 99 K N 0.268 120.635 120.400 -0.054 0.000 2.063 99 K HA -0.153 4.168 4.320 0.001 0.000 0.208 99 K C 2.043 178.644 176.600 0.001 0.000 1.048 99 K CA 1.377 57.658 56.287 -0.011 0.000 0.928 99 K CB -0.232 32.276 32.500 0.013 0.000 0.713 99 K HN 0.162 nan 8.250 nan 0.000 0.442 100 V N 1.201 121.123 119.914 0.013 0.000 2.307 100 V HA -0.226 3.895 4.120 0.001 0.000 0.245 100 V C 2.341 178.426 176.094 -0.014 0.000 1.045 100 V CA 1.951 64.263 62.300 0.019 0.000 1.024 100 V CB -0.650 31.208 31.823 0.058 0.000 0.651 100 V HN 0.357 nan 8.190 nan 0.000 0.449 101 A N -0.352 122.443 122.820 -0.042 0.000 1.883 101 A HA 0.031 4.352 4.320 0.001 0.000 0.217 101 A C 2.370 179.935 177.584 -0.033 0.000 1.186 101 A CA 2.284 54.291 52.037 -0.050 0.000 0.624 101 A CB -1.110 17.846 19.000 -0.072 0.000 0.822 101 A HN 1.302 nan 8.150 nan 0.000 0.444 102 G N -0.410 108.374 108.800 -0.028 0.000 2.212 102 G HA2 -0.387 3.573 3.960 0.001 0.000 0.266 102 G HA3 -0.387 3.573 3.960 0.001 0.000 0.266 102 G C 0.649 175.541 174.900 -0.013 0.000 0.978 102 G CA 1.020 46.111 45.100 -0.015 0.000 0.632 102 G HN 1.017 nan 8.290 nan 0.000 0.537 103 N N 0.229 118.916 118.700 -0.021 0.000 2.280 103 N HA 0.130 4.870 4.740 0.001 0.000 0.192 103 N C 0.728 176.231 175.510 -0.012 0.000 1.109 103 N CA -0.126 52.914 53.050 -0.016 0.000 0.855 103 N CB 0.395 38.869 38.487 -0.022 0.000 0.974 103 N HN 0.309 nan 8.380 nan 0.000 0.482 104 I N 2.178 122.740 120.570 -0.014 0.000 2.598 104 I HA 0.003 4.173 4.170 0.001 0.000 0.284 104 I C 1.266 177.397 176.117 0.023 0.000 1.140 104 I CA 0.161 61.462 61.300 0.001 0.000 1.420 104 I CB 0.898 38.893 38.000 -0.009 0.000 1.387 104 I HN -0.005 nan 8.210 nan 0.000 0.553 105 K N 5.194 125.612 120.400 0.029 0.000 2.356 105 K HA 0.112 4.433 4.320 0.001 0.000 0.195 105 K C 0.572 177.197 176.600 0.042 0.000 1.037 105 K CA 0.267 56.571 56.287 0.028 0.000 1.014 105 K CB 0.151 32.664 32.500 0.022 0.000 0.815 105 K HN 0.441 nan 8.250 nan 0.000 0.507 106 R N -0.439 120.108 120.500 0.078 0.000 2.633 106 R HA 0.271 4.611 4.340 0.001 0.000 0.256 106 R C -2.183 174.255 176.300 0.229 0.000 1.131 106 R CA -0.384 55.782 56.100 0.110 0.000 0.994 106 R CB 0.666 31.005 30.300 0.065 0.000 1.261 106 R HN 0.009 nan 8.270 nan 0.000 0.446 107 F N 5.420 125.414 119.950 0.073 0.000 2.493 107 F HA 0.618 5.145 4.527 0.001 0.000 0.329 107 F C -1.469 174.413 175.800 0.137 0.000 1.126 107 F CA -1.253 56.806 58.000 0.099 0.000 0.937 107 F CB 1.124 40.175 39.000 0.085 0.000 1.146 107 F HN 0.373 nan 8.300 nan 0.000 0.442 108 L N 8.705 129.850 121.223 -0.129 0.000 2.318 108 L HA 0.472 4.813 4.340 0.001 0.000 0.277 108 L C -2.166 174.362 176.870 -0.569 0.000 1.008 108 L CA -1.983 52.705 54.840 -0.254 0.000 0.846 108 L CB 1.186 43.292 42.059 0.079 0.000 1.220 108 L HN 0.407 nan 8.230 nan 0.000 0.423 109 P HA 0.046 nan 4.420 nan 0.000 0.274 109 P C -0.191 176.912 177.300 -0.329 0.000 1.256 109 P CA -0.518 62.188 63.100 -0.656 0.000 0.795 109 P CB 0.883 32.220 31.700 -0.605 0.000 1.038 110 S N 0.743 116.366 115.700 -0.129 0.000 3.517 110 S HA 0.072 4.543 4.470 0.001 0.000 0.284 110 S C 0.392 174.893 174.600 -0.165 0.000 1.260 110 S CA -0.291 57.916 58.200 0.013 0.000 0.975 110 S CB -1.384 61.881 63.200 0.107 0.000 1.540 110 S HN 0.228 nan 8.310 nan 0.000 0.506 111 D N 2.694 122.797 120.400 -0.495 0.000 2.733 111 D HA 0.194 4.834 4.640 0.001 0.000 0.262 111 D C 0.363 176.540 176.300 -0.206 0.000 1.497 111 D CA 0.077 53.840 54.000 -0.395 0.000 1.101 111 D CB -0.432 40.071 40.800 -0.495 0.000 1.014 111 D HN 0.613 nan 8.370 nan 0.000 0.319 112 F N 0.374 120.336 119.950 0.019 0.000 3.048 112 F HA -0.168 4.360 4.527 0.001 0.000 0.269 112 F C 0.994 176.865 175.800 0.119 0.000 0.960 112 F CA 0.229 58.296 58.000 0.112 0.000 0.909 112 F CB -1.469 37.675 39.000 0.241 0.000 0.837 112 F HN 0.245 nan 8.300 nan 0.000 0.768 113 G N -0.827 108.037 108.800 0.107 0.000 3.400 113 G HA2 0.547 4.507 3.960 0.001 0.000 0.167 113 G HA3 0.547 4.507 3.960 0.001 0.000 0.167 113 G C -0.208 174.725 174.900 0.054 0.000 1.196 113 G CA 0.006 45.141 45.100 0.059 0.000 1.174 113 G HN 0.617 nan 8.290 nan 0.000 0.681 114 V N -1.023 118.934 119.914 0.072 0.000 3.133 114 V HA 0.622 4.742 4.120 0.001 0.000 0.305 114 V C 0.105 176.193 176.094 -0.010 0.000 1.084 114 V CA -0.543 61.792 62.300 0.059 0.000 1.089 114 V CB 1.637 33.514 31.823 0.091 0.000 1.073 114 V HN 0.465 nan 8.190 nan 0.000 0.477 115 E N 2.542 122.724 120.200 -0.030 0.000 1.924 115 E HA 0.091 4.441 4.350 0.001 0.000 0.261 115 E C 1.321 177.825 176.600 -0.160 0.000 1.088 115 E CA -0.075 56.252 56.400 -0.122 0.000 0.909 115 E CB 0.573 30.146 29.700 -0.212 0.000 1.112 115 E HN 0.936 nan 8.360 nan 0.000 0.425 116 E N 2.613 122.712 120.200 -0.169 0.000 2.273 116 E HA -0.225 4.125 4.350 0.001 0.000 0.198 116 E C 0.019 176.507 176.600 -0.187 0.000 1.002 116 E CA 0.942 57.226 56.400 -0.193 0.000 0.828 116 E CB 0.178 29.744 29.700 -0.224 0.000 0.747 116 E HN 0.267 nan 8.360 nan 0.000 0.491 117 D N 1.161 121.448 120.400 -0.188 0.000 2.349 117 D HA -0.027 4.613 4.640 0.001 0.000 0.224 117 D C 1.557 177.769 176.300 -0.147 0.000 1.029 117 D CA 0.540 54.445 54.000 -0.159 0.000 0.879 117 D CB 0.072 40.787 40.800 -0.142 0.000 0.906 117 D HN 0.519 nan 8.370 nan 0.000 0.528 118 R N -0.074 120.319 120.500 -0.178 0.000 2.541 118 R HA 0.198 4.539 4.340 0.001 0.000 0.332 118 R C 0.202 176.422 176.300 -0.134 0.000 0.951 118 R CA -0.220 55.773 56.100 -0.179 0.000 1.136 118 R CB -0.077 30.045 30.300 -0.296 0.000 1.449 118 R HN 0.045 nan 8.270 nan 0.000 0.531 119 I N -2.099 118.400 120.570 -0.118 0.000 2.934 119 I HA 0.580 4.751 4.170 0.001 0.000 0.306 119 I C -1.457 174.611 176.117 -0.082 0.000 1.110 119 I CA -1.122 60.138 61.300 -0.066 0.000 1.019 119 I CB 2.185 40.171 38.000 -0.024 0.000 1.227 119 I HN -0.133 nan 8.210 nan 0.000 0.434 120 N N 2.417 121.084 118.700 -0.056 0.000 2.292 120 N HA 0.872 5.612 4.740 0.001 0.000 0.303 120 N C -1.073 174.413 175.510 -0.042 0.000 1.140 120 N CA -0.565 52.442 53.050 -0.072 0.000 0.788 120 N CB 2.324 40.776 38.487 -0.057 0.000 1.361 120 N HN 1.003 nan 8.380 nan 0.000 0.489 121 A N 0.620 123.402 122.820 -0.063 0.000 2.483 121 A HA 0.666 4.986 4.320 0.001 0.000 0.286 121 A C -0.571 176.995 177.584 -0.031 0.000 1.207 121 A CA -0.621 51.420 52.037 0.007 0.000 0.764 121 A CB 0.679 19.742 19.000 0.105 0.000 1.341 121 A HN 0.530 nan 8.150 nan 0.000 0.428 122 L N 0.633 121.838 121.223 -0.030 0.000 2.461 122 L HA 0.159 4.499 4.340 0.001 0.000 0.272 122 L C -1.445 175.387 176.870 -0.064 0.000 1.197 122 L CA -1.296 53.490 54.840 -0.091 0.000 0.836 122 L CB 0.451 42.410 42.059 -0.166 0.000 1.105 122 L HN 0.534 nan 8.230 nan 0.000 0.477 123 P HA -0.225 nan 4.420 nan 0.000 0.222 123 P C -1.428 175.830 177.300 -0.070 0.000 1.157 123 P CA 1.850 64.906 63.100 -0.072 0.000 0.905 123 P CB -0.697 30.962 31.700 -0.067 0.000 0.792 124 P HA -0.188 nan 4.420 nan 0.000 0.215 124 P C 1.507 178.774 177.300 -0.055 0.000 1.157 124 P CA 1.238 64.288 63.100 -0.082 0.000 0.874 124 P CB -0.449 31.183 31.700 -0.112 0.000 0.790 125 F N 0.335 120.143 119.950 -0.237 0.000 2.335 125 F HA 0.023 4.550 4.527 0.001 0.000 0.296 125 F C 2.116 177.798 175.800 -0.197 0.000 1.091 125 F CA 0.722 58.559 58.000 -0.272 0.000 1.399 125 F CB -0.678 38.170 39.000 -0.252 0.000 1.067 125 F HN -0.183 nan 8.300 nan 0.000 0.520 126 E N 0.770 120.858 120.200 -0.188 0.000 2.118 126 E HA -0.159 4.192 4.350 0.001 0.000 0.195 126 E C 2.203 178.671 176.600 -0.220 0.000 0.992 126 E CA 1.524 57.770 56.400 -0.257 0.000 0.804 126 E CB -0.511 29.099 29.700 -0.151 0.000 0.741 126 E HN 0.324 nan 8.360 nan 0.000 0.458 127 A N 0.381 123.111 122.820 -0.149 0.000 1.940 127 A HA -0.144 4.176 4.320 0.001 0.000 0.219 127 A C 2.276 179.795 177.584 -0.109 0.000 1.176 127 A CA 1.536 53.509 52.037 -0.107 0.000 0.631 127 A CB -0.672 18.283 19.000 -0.074 0.000 0.814 127 A HN 0.346 nan 8.150 nan 0.000 0.446 128 L N -0.166 120.967 121.223 -0.150 0.000 2.044 128 L HA -0.120 4.220 4.340 0.001 0.000 0.205 128 L C 2.582 179.391 176.870 -0.101 0.000 1.075 128 L CA 1.580 56.361 54.840 -0.099 0.000 0.747 128 L CB -0.717 41.209 42.059 -0.222 0.000 0.903 128 L HN 0.632 nan 8.230 nan 0.000 0.435 129 I N -2.266 118.113 120.570 -0.318 0.000 2.614 129 I HA -0.161 4.009 4.170 0.001 0.000 0.258 129 I C 2.322 178.319 176.117 -0.200 0.000 1.189 129 I CA 1.162 62.284 61.300 -0.297 0.000 1.462 129 I CB -0.387 37.292 38.000 -0.535 0.000 1.092 129 I HN 0.190 nan 8.210 nan 0.000 0.442 130 E N 2.210 122.308 120.200 -0.171 0.000 2.152 130 E HA -0.163 4.187 4.350 0.001 0.000 0.192 130 E C 2.242 178.799 176.600 -0.073 0.000 0.983 130 E CA 1.332 57.660 56.400 -0.120 0.000 0.818 130 E CB -0.146 29.494 29.700 -0.100 0.000 0.758 130 E HN 0.477 nan 8.360 nan 0.000 0.467 131 R N 0.152 120.627 120.500 -0.040 0.000 2.092 131 R HA 0.003 4.343 4.340 0.001 0.000 0.231 131 R C 2.337 178.629 176.300 -0.013 0.000 1.119 131 R CA 1.465 57.574 56.100 0.014 0.000 0.970 131 R CB -0.124 30.211 30.300 0.059 0.000 0.864 131 R HN 0.102 nan 8.270 nan 0.000 0.440 132 K N 0.298 120.665 120.400 -0.055 0.000 2.148 132 K HA -0.085 4.235 4.320 0.001 0.000 0.204 132 K C 2.108 178.587 176.600 -0.202 0.000 1.050 132 K CA 1.031 57.243 56.287 -0.125 0.000 0.942 132 K CB -0.009 32.413 32.500 -0.129 0.000 0.724 132 K HN 0.156 nan 8.250 nan 0.000 0.446 133 R N 0.427 120.821 120.500 -0.178 0.000 2.092 133 R HA -0.008 4.332 4.340 0.001 0.000 0.231 133 R C 2.318 178.533 176.300 -0.141 0.000 1.119 133 R CA 1.253 57.234 56.100 -0.197 0.000 0.970 133 R CB -0.230 29.976 30.300 -0.157 0.000 0.864 133 R HN 0.178 nan 8.270 nan 0.000 0.440 134 M N 0.242 119.806 119.600 -0.061 0.000 2.108 134 M HA -0.186 4.294 4.480 0.001 0.000 0.261 134 M C 2.074 178.387 176.300 0.022 0.000 1.066 134 M CA 1.443 56.767 55.300 0.040 0.000 1.107 134 M CB -0.175 32.511 32.600 0.144 0.000 1.356 134 M HN 0.090 nan 8.290 nan 0.000 0.406 135 I N 0.050 120.544 120.570 -0.127 0.000 2.179 135 I HA -0.255 3.915 4.170 0.001 0.000 0.242 135 I C 2.391 178.361 176.117 -0.246 0.000 1.088 135 I CA 1.662 62.771 61.300 -0.319 0.000 1.357 135 I CB -1.120 36.682 38.000 -0.330 0.000 1.051 135 I HN 0.343 nan 8.210 nan 0.000 0.409 136 R N 0.144 120.463 120.500 -0.302 0.000 2.081 136 R HA -0.131 4.210 4.340 0.001 0.000 0.235 136 R C 2.358 178.559 176.300 -0.164 0.000 1.131 136 R CA 0.961 56.843 56.100 -0.364 0.000 0.960 136 R CB -0.236 29.660 30.300 -0.674 0.000 0.856 136 R HN 0.292 nan 8.270 nan 0.000 0.436 137 R N 0.437 120.868 120.500 -0.114 0.000 2.096 137 R HA -0.055 4.286 4.340 0.001 0.000 0.235 137 R C 2.142 178.450 176.300 0.013 0.000 1.127 137 R CA 1.498 57.576 56.100 -0.037 0.000 0.968 137 R CB -0.773 29.518 30.300 -0.014 0.000 0.861 137 R HN 0.258 nan 8.270 nan 0.000 0.440 138 A N 0.984 123.827 122.820 0.039 0.000 1.930 138 A HA -0.071 4.250 4.320 0.001 0.000 0.217 138 A C 2.329 179.952 177.584 0.065 0.000 1.175 138 A CA 0.974 53.071 52.037 0.100 0.000 0.627 138 A CB -0.415 18.699 19.000 0.190 0.000 0.815 138 A HN 0.179 nan 8.150 nan 0.000 0.443 139 I N -0.363 120.226 120.570 0.032 0.000 2.179 139 I HA -0.274 3.897 4.170 0.001 0.000 0.242 139 I C 2.488 178.655 176.117 0.084 0.000 1.088 139 I CA 1.759 63.111 61.300 0.086 0.000 1.357 139 I CB -0.444 37.612 38.000 0.094 0.000 1.051 139 I HN 0.418 nan 8.210 nan 0.000 0.409 140 E N 0.433 120.650 120.200 0.028 0.000 2.072 140 E HA -0.274 4.077 4.350 0.001 0.000 0.191 140 E C 2.060 178.703 176.600 0.071 0.000 0.985 140 E CA 1.161 57.596 56.400 0.057 0.000 0.801 140 E CB -0.144 29.565 29.700 0.016 0.000 0.750 140 E HN 0.458 nan 8.360 nan 0.000 0.452 141 E N 0.553 120.787 120.200 0.056 0.000 2.153 141 E HA -0.153 4.197 4.350 0.001 0.000 0.194 141 E C 1.580 178.216 176.600 0.059 0.000 0.988 141 E CA 0.974 57.406 56.400 0.054 0.000 0.811 141 E CB 0.011 29.743 29.700 0.052 0.000 0.746 141 E HN 0.221 nan 8.360 nan 0.000 0.466 142 A N 0.367 123.229 122.820 0.071 0.000 2.275 142 A HA 0.085 4.406 4.320 0.001 0.000 0.212 142 A C 0.420 178.048 177.584 0.073 0.000 1.201 142 A CA 0.468 52.545 52.037 0.067 0.000 0.843 142 A CB -0.389 18.653 19.000 0.070 0.000 0.873 142 A HN 0.510 nan 8.150 nan 0.000 0.492 143 N N -0.637 118.117 118.700 0.089 0.000 2.725 143 N HA -0.128 4.613 4.740 0.001 0.000 0.249 143 N C -0.586 174.988 175.510 0.108 0.000 1.103 143 N CA 0.382 53.490 53.050 0.096 0.000 0.707 143 N CB -0.990 37.534 38.487 0.062 0.000 1.043 143 N HN 0.362 nan 8.380 nan 0.000 0.553 144 I N 1.493 122.151 120.570 0.146 0.000 2.471 144 I HA 0.156 4.326 4.170 0.001 0.000 0.286 144 I C -1.479 174.763 176.117 0.210 0.000 1.079 144 I CA -2.037 59.359 61.300 0.159 0.000 1.398 144 I CB -0.101 38.012 38.000 0.189 0.000 1.403 144 I HN -0.050 nan 8.210 nan 0.000 0.530 145 P HA 0.114 nan 4.420 nan 0.000 0.268 145 P C -1.277 176.076 177.300 0.087 0.000 1.204 145 P CA 0.433 63.544 63.100 0.019 0.000 0.768 145 P CB 0.357 32.052 31.700 -0.008 0.000 0.842 146 Y N -0.633 119.624 120.300 -0.071 0.000 2.689 146 Y HA 0.818 5.368 4.550 0.001 0.000 0.333 146 Y C -1.162 174.591 175.900 -0.244 0.000 1.190 146 Y CA -1.179 56.836 58.100 -0.143 0.000 1.063 146 Y CB 0.761 39.075 38.460 -0.244 0.000 1.294 146 Y HN 0.242 nan 8.280 nan 0.000 0.466 147 T N 1.408 115.967 114.554 0.008 0.000 3.071 147 T HA 0.363 4.713 4.350 0.001 0.000 0.311 147 T C -1.819 172.931 174.700 0.083 0.000 1.042 147 T CA -0.664 61.416 62.100 -0.033 0.000 1.028 147 T CB 0.437 69.311 68.868 0.009 0.000 1.068 147 T HN 0.626 nan 8.240 nan 0.000 0.451 148 Y N 1.797 122.142 120.300 0.077 0.000 2.342 148 Y HA 0.530 5.081 4.550 0.001 0.000 0.338 148 Y C 0.184 175.996 175.900 -0.147 0.000 0.965 148 Y CA -1.178 56.858 58.100 -0.107 0.000 1.159 148 Y CB 1.181 39.580 38.460 -0.100 0.000 1.157 148 Y HN 0.273 nan 8.280 nan 0.000 0.486 149 V N 3.223 123.053 119.914 -0.140 0.000 2.383 149 V HA 0.168 4.288 4.120 0.001 0.000 0.275 149 V C 0.006 175.939 176.094 -0.267 0.000 1.036 149 V CA -0.431 61.740 62.300 -0.215 0.000 0.889 149 V CB 1.586 33.312 31.823 -0.163 0.000 0.985 149 V HN 0.752 nan 8.190 nan 0.000 0.459 150 S N 3.989 119.563 115.700 -0.210 0.000 2.528 150 S HA 0.543 5.014 4.470 0.001 0.000 0.303 150 S C 0.857 175.355 174.600 -0.170 0.000 1.123 150 S CA 0.033 58.166 58.200 -0.112 0.000 1.138 150 S CB 0.977 64.174 63.200 -0.005 0.000 0.984 150 S HN 0.929 nan 8.310 nan 0.000 0.474 151 A N 4.775 127.557 122.820 -0.062 0.000 2.251 151 A HA 0.253 4.573 4.320 0.001 0.000 0.209 151 A C 1.102 178.851 177.584 0.274 0.000 1.187 151 A CA 0.002 52.088 52.037 0.082 0.000 0.823 151 A CB -0.476 18.779 19.000 0.425 0.000 0.846 151 A HN 0.869 nan 8.150 nan 0.000 0.486 152 N N -1.468 117.341 118.700 0.181 0.000 1.387 152 N HA -0.177 4.564 4.740 0.001 0.000 0.119 152 N C -0.088 175.534 175.510 0.186 0.000 0.852 152 N CA 1.394 54.540 53.050 0.160 0.000 0.874 152 N CB -1.445 37.141 38.487 0.165 0.000 0.970 152 N HN 0.416 nan 8.380 nan 0.000 0.642 153 C N 1.837 121.258 119.300 0.203 0.000 2.585 153 C HA 0.354 4.814 4.460 0.001 0.000 0.406 153 C C 0.565 175.919 174.990 0.607 0.000 1.312 153 C CA -0.526 58.651 59.018 0.265 0.000 1.924 153 C CB -1.448 26.378 27.740 0.143 0.000 2.578 153 C HN 0.293 nan 8.230 nan 0.000 0.580 154 F N 2.630 122.891 119.950 0.518 0.000 2.494 154 F HA 0.246 4.773 4.527 0.001 0.000 0.369 154 F C 1.311 177.455 175.800 0.574 0.000 1.098 154 F CA -0.548 57.733 58.000 0.468 0.000 1.154 154 F CB -0.683 38.550 39.000 0.388 0.000 1.103 154 F HN 0.834 nan 8.300 nan 0.000 0.549 155 A N 2.898 126.120 122.820 0.669 0.000 1.865 155 A HA -0.178 4.142 4.320 0.001 0.000 0.217 155 A C 2.368 180.276 177.584 0.540 0.000 1.191 155 A CA 2.141 54.518 52.037 0.567 0.000 0.623 155 A CB -0.772 18.517 19.000 0.483 0.000 0.826 155 A HN 0.641 nan 8.150 nan 0.000 0.444 156 S N -1.875 114.200 115.700 0.623 0.000 2.368 156 S HA -0.170 4.301 4.470 0.001 0.000 0.225 156 S C 1.806 176.744 174.600 0.563 0.000 1.030 156 S CA 1.490 60.116 58.200 0.709 0.000 0.999 156 S CB -0.584 63.013 63.200 0.662 0.000 0.844 156 S HN 0.643 nan 8.310 nan 0.000 0.459 157 Y N 1.029 121.565 120.300 0.395 0.000 2.097 157 Y HA -0.199 4.351 4.550 0.001 0.000 0.282 157 Y C 1.785 177.653 175.900 -0.054 0.000 1.152 157 Y CA 1.723 59.883 58.100 0.101 0.000 1.136 157 Y CB -0.380 38.041 38.460 -0.066 0.000 0.975 157 Y HN 0.238 nan 8.280 nan 0.000 0.498 158 F N -0.837 119.392 119.950 0.465 0.000 2.456 158 F HA -0.072 4.456 4.527 0.001 0.000 0.298 158 F C 2.130 177.967 175.800 0.061 0.000 1.104 158 F CA 0.641 58.810 58.000 0.282 0.000 1.435 158 F CB -0.198 38.989 39.000 0.312 0.000 1.078 158 F HN 0.032 nan 8.300 nan 0.000 0.546 159 I N -0.075 120.560 120.570 0.109 0.000 2.252 159 I HA -0.296 3.874 4.170 0.001 0.000 0.245 159 I C 2.173 178.070 176.117 -0.365 0.000 1.102 159 I CA 0.988 62.111 61.300 -0.294 0.000 1.385 159 I CB -0.387 37.160 38.000 -0.755 0.000 1.064 159 I HN 0.150 nan 8.210 nan 0.000 0.414 160 N N 0.262 118.877 118.700 -0.142 0.000 2.084 160 N HA -0.239 4.502 4.740 0.001 0.000 0.190 160 N C 1.887 177.355 175.510 -0.071 0.000 1.030 160 N CA 1.508 54.554 53.050 -0.006 0.000 0.849 160 N CB -0.381 38.230 38.487 0.206 0.000 1.012 160 N HN 0.335 nan 8.380 nan 0.000 0.423 161 Y N 1.505 121.700 120.300 -0.175 0.000 2.200 161 Y HA -0.037 4.514 4.550 0.001 0.000 0.290 161 Y C 2.239 178.078 175.900 -0.102 0.000 1.137 161 Y CA 1.314 59.328 58.100 -0.143 0.000 1.163 161 Y CB -0.172 38.199 38.460 -0.149 0.000 0.988 161 Y HN -0.017 nan 8.280 nan 0.000 0.518 162 L N -1.073 120.146 121.223 -0.007 0.000 2.127 162 L HA -0.106 4.235 4.340 0.001 0.000 0.203 162 L C 1.910 178.591 176.870 -0.315 0.000 1.080 162 L CA 0.794 55.551 54.840 -0.137 0.000 0.768 162 L CB -0.293 41.670 42.059 -0.160 0.000 0.924 162 L HN 0.207 nan 8.230 nan 0.000 0.444 163 L N -1.240 119.732 121.223 -0.418 0.000 2.513 163 L HA 0.136 4.476 4.340 0.001 0.000 0.222 163 L C 0.377 176.902 176.870 -0.574 0.000 1.096 163 L CA -0.260 54.229 54.840 -0.585 0.000 0.857 163 L CB 0.030 41.551 42.059 -0.896 0.000 1.026 163 L HN 0.178 nan 8.230 nan 0.000 0.469 164 R N -0.350 119.817 120.500 -0.555 0.000 3.158 164 R HA -0.164 4.177 4.340 0.001 0.000 0.244 164 R C -1.646 174.236 176.300 -0.698 0.000 0.900 164 R CA 0.494 56.127 56.100 -0.779 0.000 0.618 164 R CB -1.767 28.147 30.300 -0.643 0.000 1.061 164 R HN 0.313 nan 8.270 nan 0.000 0.471 165 P HA -0.212 nan 4.420 nan 0.000 0.218 165 P C 1.013 178.351 177.300 0.063 0.000 1.146 165 P CA 1.575 64.633 63.100 -0.071 0.000 0.813 165 P CB -0.245 31.454 31.700 -0.000 0.000 0.778 166 Y N -1.794 118.575 120.300 0.116 0.000 2.529 166 Y HA 0.385 4.936 4.550 0.001 0.000 0.290 166 Y C 0.492 176.442 175.900 0.083 0.000 1.177 166 Y CA -1.012 57.152 58.100 0.106 0.000 1.305 166 Y CB -0.911 37.595 38.460 0.076 0.000 1.047 166 Y HN -0.170 nan 8.280 nan 0.000 0.522 167 D N 2.888 123.207 120.400 -0.135 0.000 2.349 167 D HA 0.186 4.827 4.640 0.001 0.000 0.232 167 D C -2.032 174.300 176.300 0.053 0.000 1.071 167 D CA -2.391 51.589 54.000 -0.034 0.000 0.832 167 D CB 1.936 42.632 40.800 -0.173 0.000 1.086 167 D HN 0.040 nan 8.370 nan 0.000 0.504 168 P HA -0.034 nan 4.420 nan 0.000 0.252 168 P C 0.150 177.522 177.300 0.120 0.000 1.265 168 P CA 0.074 63.242 63.100 0.114 0.000 0.775 168 P CB -0.198 31.553 31.700 0.085 0.000 1.128 169 K N 0.053 120.520 120.400 0.112 0.000 2.397 169 K HA 0.039 4.359 4.320 0.001 0.000 0.265 169 K C 0.077 176.807 176.600 0.216 0.000 0.982 169 K CA -0.004 56.349 56.287 0.111 0.000 0.931 169 K CB 0.639 33.168 32.500 0.048 0.000 0.943 169 K HN -0.189 nan 8.250 nan 0.000 0.501 170 D N 1.065 121.555 120.400 0.151 0.000 2.349 170 D HA 0.033 4.673 4.640 0.001 0.000 0.214 170 D C -0.420 176.023 176.300 0.239 0.000 1.063 170 D CA 0.604 54.696 54.000 0.153 0.000 0.847 170 D CB 0.410 41.232 40.800 0.036 0.000 0.933 170 D HN 0.536 nan 8.370 nan 0.000 0.513 171 E N 0.038 120.350 120.200 0.187 0.000 2.263 171 E HA 0.619 4.969 4.350 0.001 0.000 0.264 171 E C -0.374 176.224 176.600 -0.004 0.000 0.923 171 E CA -0.560 55.901 56.400 0.102 0.000 0.802 171 E CB 2.732 32.440 29.700 0.013 0.000 1.228 171 E HN -0.101 nan 8.360 nan 0.000 0.417 172 I N 1.162 121.674 120.570 -0.098 0.000 2.569 172 I HA 0.236 4.407 4.170 0.001 0.000 0.290 172 I C -0.727 175.222 176.117 -0.281 0.000 1.088 172 I CA -0.746 60.400 61.300 -0.258 0.000 1.047 172 I CB 2.389 40.170 38.000 -0.366 0.000 1.237 172 I HN 0.421 nan 8.210 nan 0.000 0.421 173 T N 5.335 119.687 114.554 -0.337 0.000 2.832 173 T HA 0.363 4.713 4.350 0.001 0.000 0.296 173 T C -0.121 174.213 174.700 -0.609 0.000 0.968 173 T CA -0.248 61.579 62.100 -0.455 0.000 1.107 173 T CB 1.099 69.678 68.868 -0.481 0.000 0.916 173 T HN 0.187 nan 8.240 nan 0.000 0.517 174 V N 4.232 123.759 119.914 -0.644 0.000 2.495 174 V HA 0.353 4.474 4.120 0.001 0.000 0.298 174 V C -1.009 174.783 176.094 -0.505 0.000 1.031 174 V CA -1.027 60.943 62.300 -0.550 0.000 0.871 174 V CB 1.144 32.602 31.823 -0.608 0.000 0.988 174 V HN 0.770 nan 8.190 nan 0.000 0.432 175 Y N 3.322 123.612 120.300 -0.016 0.000 2.383 175 Y HA 0.620 5.170 4.550 0.001 0.000 0.344 175 Y C 1.088 177.044 175.900 0.093 0.000 0.986 175 Y CA 0.852 58.984 58.100 0.055 0.000 1.175 175 Y CB 1.017 39.523 38.460 0.075 0.000 1.152 175 Y HN 1.032 nan 8.280 nan 0.000 0.511 176 G N 1.620 110.544 108.800 0.207 0.000 2.598 176 G HA2 -0.354 3.607 3.960 0.001 0.000 0.244 176 G HA3 -0.354 3.607 3.960 0.001 0.000 0.244 176 G C 1.048 176.051 174.900 0.171 0.000 1.302 176 G CA 0.100 45.287 45.100 0.145 0.000 0.903 176 G HN 0.957 nan 8.290 nan 0.000 0.575 177 T N -1.922 112.682 114.554 0.083 0.000 2.962 177 T HA 0.344 4.694 4.350 0.001 0.000 0.270 177 T C 2.729 177.526 174.700 0.161 0.000 1.088 177 T CA 2.110 64.227 62.100 0.028 0.000 1.127 177 T CB -0.280 68.581 68.868 -0.012 0.000 0.883 177 T HN 2.840 nan 8.240 nan 0.000 0.493 178 G N 0.902 109.803 108.800 0.168 0.000 2.157 178 G HA2 -0.230 3.730 3.960 0.001 0.000 0.248 178 G HA3 -0.230 3.730 3.960 0.001 0.000 0.248 178 G C 0.710 175.692 174.900 0.137 0.000 0.979 178 G CA 0.333 45.532 45.100 0.165 0.000 0.650 178 G HN 0.510 nan 8.290 nan 0.000 0.529 179 E N 0.046 120.308 120.200 0.103 0.000 2.442 179 E HA 0.334 4.685 4.350 0.001 0.000 0.195 179 E C 1.677 178.324 176.600 0.078 0.000 1.030 179 E CA 0.718 57.162 56.400 0.074 0.000 0.869 179 E CB 0.211 29.936 29.700 0.041 0.000 0.857 179 E HN 0.916 nan 8.360 nan 0.000 0.505 180 A N 1.808 124.694 122.820 0.110 0.000 2.488 180 A HA 0.112 4.433 4.320 0.001 0.000 0.249 180 A C 0.282 177.972 177.584 0.177 0.000 1.083 180 A CA 0.038 52.143 52.037 0.113 0.000 0.768 180 A CB 0.217 19.279 19.000 0.105 0.000 1.017 180 A HN -0.081 nan 8.150 nan 0.000 0.496 181 K N 0.772 121.227 120.400 0.092 0.000 2.185 181 K HA 0.572 4.892 4.320 0.001 0.000 0.271 181 K C -0.759 175.926 176.600 0.143 0.000 1.013 181 K CA 0.093 56.404 56.287 0.040 0.000 0.943 181 K CB 0.874 33.341 32.500 -0.055 0.000 0.998 181 K HN 0.680 nan 8.250 nan 0.000 0.468 182 F N -1.531 118.422 119.950 0.004 0.000 2.668 182 F HA 0.688 5.216 4.527 0.001 0.000 0.309 182 F C -1.530 174.270 175.800 -0.000 0.000 1.117 182 F CA -1.385 56.605 58.000 -0.017 0.000 0.951 182 F CB 1.122 40.132 39.000 0.017 0.000 1.323 182 F HN 0.419 nan 8.300 nan 0.000 0.451 183 A N 3.718 126.643 122.820 0.174 0.000 2.330 183 A HA 0.856 5.177 4.320 0.001 0.000 0.327 183 A C -0.750 176.992 177.584 0.264 0.000 1.155 183 A CA -0.714 51.377 52.037 0.089 0.000 0.803 183 A CB 1.101 20.121 19.000 0.034 0.000 1.208 183 A HN 1.088 nan 8.150 nan 0.000 0.477 184 M N 2.169 121.917 119.600 0.247 0.000 2.327 184 M HA 0.615 5.095 4.480 0.001 0.000 0.298 184 M C -1.763 174.710 176.300 0.288 0.000 1.065 184 M CA -0.648 54.869 55.300 0.361 0.000 0.916 184 M CB 2.063 34.968 32.600 0.510 0.000 1.630 184 M HN 0.458 nan 8.290 nan 0.000 0.442 185 N N 1.889 120.804 118.700 0.358 0.000 2.272 185 N HA 0.344 5.085 4.740 0.001 0.000 0.305 185 N C -1.793 173.993 175.510 0.459 0.000 1.103 185 N CA -0.468 52.801 53.050 0.365 0.000 0.791 185 N CB 1.780 40.466 38.487 0.332 0.000 1.356 185 N HN 0.715 nan 8.380 nan 0.000 0.486 186 Y N 1.864 122.330 120.300 0.276 0.000 2.544 186 Y HA -0.049 4.501 4.550 0.001 0.000 0.330 186 Y C 1.434 177.364 175.900 0.050 0.000 1.136 186 Y CA 0.162 58.371 58.100 0.181 0.000 1.417 186 Y CB 0.469 39.025 38.460 0.160 0.000 1.229 186 Y HN 0.577 nan 8.280 nan 0.000 0.532 187 E N 2.536 122.570 120.200 -0.278 0.000 2.097 187 E HA -0.296 4.054 4.350 0.001 0.000 0.196 187 E C 1.782 177.853 176.600 -0.881 0.000 1.000 187 E CA 2.216 58.206 56.400 -0.684 0.000 0.804 187 E CB -0.001 29.114 29.700 -0.975 0.000 0.740 187 E HN 0.769 nan 8.360 nan 0.000 0.454 188 Q N 0.359 119.505 119.800 -1.089 0.000 2.135 188 Q HA -0.156 4.184 4.340 0.001 0.000 0.204 188 Q C 1.598 177.450 176.000 -0.245 0.000 0.981 188 Q CA 1.561 56.991 55.803 -0.622 0.000 0.856 188 Q CB -0.022 28.389 28.738 -0.545 0.000 0.902 188 Q HN 0.296 nan 8.270 nan 0.000 0.425 189 D N -0.243 120.091 120.400 -0.111 0.000 2.149 189 D HA -0.079 4.561 4.640 0.001 0.000 0.201 189 D C 1.804 178.138 176.300 0.056 0.000 0.972 189 D CA 0.771 54.784 54.000 0.021 0.000 0.835 189 D CB -0.060 40.813 40.800 0.123 0.000 0.966 189 D HN 0.272 nan 8.370 nan 0.000 0.476 190 I N 1.186 121.820 120.570 0.107 0.000 2.208 190 I HA -0.190 3.980 4.170 0.001 0.000 0.245 190 I C 2.522 178.733 176.117 0.156 0.000 1.097 190 I CA 1.358 62.814 61.300 0.260 0.000 1.363 190 I CB -0.390 37.735 38.000 0.209 0.000 1.051 190 I HN 0.018 nan 8.210 nan 0.000 0.413 191 G N 0.777 109.566 108.800 -0.019 0.000 2.404 191 G HA2 -0.237 3.724 3.960 0.001 0.000 0.215 191 G HA3 -0.237 3.724 3.960 0.001 0.000 0.215 191 G C 1.620 176.511 174.900 -0.016 0.000 1.174 191 G CA 0.439 45.517 45.100 -0.036 0.000 0.780 191 G HN 0.211 nan 8.290 nan 0.000 0.537 192 L N -0.576 120.619 121.223 -0.046 0.000 1.994 192 L HA 0.057 4.398 4.340 0.001 0.000 0.208 192 L C 2.636 179.418 176.870 -0.147 0.000 1.071 192 L CA 1.570 56.339 54.840 -0.119 0.000 0.745 192 L CB -0.689 41.259 42.059 -0.185 0.000 0.892 192 L HN 0.308 nan 8.230 nan 0.000 0.431 193 Y N -0.534 119.645 120.300 -0.201 0.000 2.274 193 Y HA -0.246 4.304 4.550 0.001 0.000 0.290 193 Y C 2.546 178.491 175.900 0.076 0.000 1.145 193 Y CA 1.951 59.946 58.100 -0.174 0.000 1.203 193 Y CB -0.725 37.454 38.460 -0.468 0.000 0.984 193 Y HN 0.199 nan 8.280 nan 0.000 0.533 194 T N 0.263 115.016 114.554 0.332 0.000 2.746 194 T HA -0.156 4.194 4.350 0.001 0.000 0.267 194 T C 1.838 176.657 174.700 0.198 0.000 1.039 194 T CA 1.332 63.666 62.100 0.390 0.000 1.142 194 T CB -0.225 68.849 68.868 0.343 0.000 0.866 194 T HN 0.138 nan 8.240 nan 0.000 0.444 195 I N 1.152 121.761 120.570 0.066 0.000 2.252 195 I HA -0.066 4.105 4.170 0.001 0.000 0.245 195 I C 2.349 178.449 176.117 -0.029 0.000 1.102 195 I CA 1.222 62.507 61.300 -0.024 0.000 1.385 195 I CB -0.904 37.055 38.000 -0.068 0.000 1.064 195 I HN 0.183 nan 8.210 nan 0.000 0.414 196 K N 0.907 121.272 120.400 -0.058 0.000 2.026 196 K HA -0.123 4.198 4.320 0.001 0.000 0.208 196 K C 2.108 178.763 176.600 0.092 0.000 1.048 196 K CA 1.707 57.920 56.287 -0.124 0.000 0.929 196 K CB -0.821 31.366 32.500 -0.521 0.000 0.713 196 K HN 0.422 nan 8.250 nan 0.000 0.439 197 V N -1.217 118.830 119.914 0.222 0.000 2.809 197 V HA 0.026 4.146 4.120 0.001 0.000 0.256 197 V C 2.217 178.411 176.094 0.165 0.000 1.080 197 V CA 1.568 64.031 62.300 0.272 0.000 1.102 197 V CB -0.928 31.105 31.823 0.350 0.000 0.705 197 V HN 0.138 nan 8.190 nan 0.000 0.475 198 A N 1.514 124.410 122.820 0.126 0.000 2.121 198 A HA -0.054 4.267 4.320 0.001 0.000 0.218 198 A C 2.206 179.816 177.584 0.043 0.000 1.154 198 A CA 2.042 54.127 52.037 0.079 0.000 0.679 198 A CB -0.789 18.246 19.000 0.057 0.000 0.795 198 A HN 0.855 nan 8.150 nan 0.000 0.458 199 T N -3.998 110.585 114.554 0.049 0.000 3.091 199 T HA 0.181 4.532 4.350 0.001 0.000 0.277 199 T C -0.086 174.660 174.700 0.077 0.000 0.996 199 T CA -0.052 62.080 62.100 0.054 0.000 0.897 199 T CB 0.060 68.971 68.868 0.071 0.000 1.109 199 T HN 0.179 nan 8.240 nan 0.000 0.534 200 D N 2.414 122.874 120.400 0.101 0.000 2.280 200 D HA 0.304 4.944 4.640 0.001 0.000 0.243 200 D C -1.788 174.549 176.300 0.061 0.000 1.129 200 D CA -2.227 51.844 54.000 0.118 0.000 0.848 200 D CB 2.231 43.155 40.800 0.207 0.000 1.107 200 D HN -0.044 nan 8.370 nan 0.000 0.471 201 P HA -0.043 nan 4.420 nan 0.000 0.219 201 P C 1.015 178.310 177.300 -0.009 0.000 1.146 201 P CA 0.865 63.968 63.100 0.006 0.000 0.808 201 P CB 0.299 32.003 31.700 0.006 0.000 0.779 202 R N -0.682 119.820 120.500 0.003 0.000 2.237 202 R HA 0.052 4.392 4.340 0.001 0.000 0.219 202 R C 1.714 178.004 176.300 -0.017 0.000 1.080 202 R CA 1.157 57.249 56.100 -0.013 0.000 0.995 202 R CB -0.446 29.841 30.300 -0.021 0.000 0.875 202 R HN 0.159 nan 8.270 nan 0.000 0.462 203 A N 0.512 123.331 122.820 -0.002 0.000 2.390 203 A HA 0.120 4.440 4.320 0.001 0.000 0.232 203 A C 0.367 177.899 177.584 -0.088 0.000 1.233 203 A CA -0.469 51.562 52.037 -0.010 0.000 0.907 203 A CB 0.284 19.322 19.000 0.062 0.000 0.967 203 A HN 0.138 nan 8.150 nan 0.000 0.512 204 L N 1.220 122.378 121.223 -0.107 0.000 2.534 204 L HA 0.144 4.484 4.340 0.001 0.000 0.271 204 L C -0.160 176.506 176.870 -0.339 0.000 1.178 204 L CA 0.641 55.365 54.840 -0.193 0.000 0.907 204 L CB -0.882 41.096 42.059 -0.135 0.000 1.164 204 L HN 0.454 nan 8.230 nan 0.000 0.482 205 N N 3.551 121.855 118.700 -0.660 0.000 2.740 205 N HA -0.218 4.522 4.740 0.001 0.000 0.248 205 N C -0.433 174.684 175.510 -0.654 0.000 1.062 205 N CA 0.917 53.240 53.050 -1.213 0.000 0.704 205 N CB -0.749 37.277 38.487 -0.769 0.000 0.968 205 N HN 0.709 nan 8.380 nan 0.000 0.547 206 R N -1.055 119.208 120.500 -0.396 0.000 2.855 206 R HA 0.628 4.968 4.340 0.001 0.000 0.266 206 R C -0.470 175.822 176.300 -0.013 0.000 1.034 206 R CA -0.877 55.155 56.100 -0.113 0.000 0.944 206 R CB 1.663 31.917 30.300 -0.075 0.000 1.219 206 R HN -0.101 nan 8.270 nan 0.000 0.474 207 V N 2.235 122.189 119.914 0.066 0.000 2.432 207 V HA 0.267 4.388 4.120 0.001 0.000 0.275 207 V C -0.295 175.850 176.094 0.085 0.000 1.043 207 V CA -0.454 61.916 62.300 0.118 0.000 0.925 207 V CB 1.533 33.435 31.823 0.131 0.000 0.985 207 V HN 0.378 nan 8.190 nan 0.000 0.466 208 V N 7.083 127.051 119.914 0.090 0.000 2.417 208 V HA 0.523 4.644 4.120 0.001 0.000 0.291 208 V C -0.168 175.977 176.094 0.085 0.000 1.024 208 V CA -0.407 61.963 62.300 0.117 0.000 0.861 208 V CB 1.728 33.668 31.823 0.196 0.000 0.985 208 V HN 0.662 nan 8.190 nan 0.000 0.436 209 I N 4.649 125.307 120.570 0.147 0.000 2.474 209 I HA 0.422 4.592 4.170 0.001 0.000 0.294 209 I C -1.157 175.145 176.117 0.307 0.000 1.005 209 I CA -0.790 60.616 61.300 0.177 0.000 1.113 209 I CB 1.859 40.068 38.000 0.349 0.000 1.289 209 I HN 0.445 nan 8.210 nan 0.000 0.436 210 Y N 5.572 125.930 120.300 0.097 0.000 2.594 210 Y HA 0.396 4.946 4.550 0.001 0.000 0.342 210 Y C 0.410 176.200 175.900 -0.184 0.000 1.010 210 Y CA -1.011 57.026 58.100 -0.106 0.000 1.270 210 Y CB 0.224 38.639 38.460 -0.075 0.000 1.125 210 Y HN 0.448 nan 8.280 nan 0.000 0.513 211 R N 5.030 125.517 120.500 -0.022 0.000 2.653 211 R HA 0.277 4.617 4.340 0.001 0.000 0.269 211 R C -3.104 173.149 176.300 -0.078 0.000 1.603 211 R CA -1.570 54.528 56.100 -0.004 0.000 1.671 211 R CB 0.805 31.231 30.300 0.211 0.000 1.300 211 R HN 0.263 nan 8.270 nan 0.000 0.668 212 P HA 0.001 nan 4.420 nan 0.000 0.271 212 P C 0.638 177.907 177.300 -0.052 0.000 1.216 212 P CA 0.193 63.202 63.100 -0.151 0.000 0.776 212 P CB 1.541 33.110 31.700 -0.219 0.000 0.881 213 S N 1.218 116.918 115.700 -0.000 0.000 2.442 213 S HA -0.141 4.329 4.470 0.001 0.000 0.236 213 S C 1.422 176.020 174.600 -0.004 0.000 1.007 213 S CA 1.629 59.832 58.200 0.005 0.000 0.965 213 S CB -1.555 61.660 63.200 0.024 0.000 0.773 213 S HN 0.635 nan 8.310 nan 0.000 0.504 214 T N -1.789 112.770 114.554 0.008 0.000 3.129 214 T HA 0.273 4.624 4.350 0.001 0.000 0.251 214 T C 0.444 175.146 174.700 0.003 0.000 1.117 214 T CA -0.003 62.106 62.100 0.016 0.000 1.034 214 T CB -0.400 68.496 68.868 0.047 0.000 0.968 214 T HN 0.367 nan 8.240 nan 0.000 0.526 215 N N 0.704 119.391 118.700 -0.022 0.000 2.416 215 N HA 0.426 5.167 4.740 0.001 0.000 0.267 215 N C -1.019 174.442 175.510 -0.081 0.000 1.294 215 N CA -0.300 52.733 53.050 -0.028 0.000 0.891 215 N CB 0.552 39.034 38.487 -0.009 0.000 1.238 215 N HN 0.479 nan 8.380 nan 0.000 0.508 216 I N 0.871 121.374 120.570 -0.112 0.000 2.378 216 I HA 0.513 4.684 4.170 0.001 0.000 0.291 216 I C -0.400 175.571 176.117 -0.244 0.000 0.992 216 I CA -0.629 60.564 61.300 -0.178 0.000 1.154 216 I CB 1.521 39.446 38.000 -0.124 0.000 1.315 216 I HN -0.032 nan 8.210 nan 0.000 0.448 217 I N 4.017 124.321 120.570 -0.443 0.000 3.176 217 I HA 0.392 4.562 4.170 0.001 0.000 0.311 217 I C -0.854 174.918 176.117 -0.575 0.000 1.373 217 I CA -0.255 60.787 61.300 -0.430 0.000 0.938 217 I CB 2.741 40.517 38.000 -0.374 0.000 1.322 217 I HN 0.667 nan 8.210 nan 0.000 0.499 218 T N -0.556 113.842 114.554 -0.260 0.000 2.940 218 T HA 0.418 4.769 4.350 0.001 0.000 0.288 218 T C 0.419 175.198 174.700 0.131 0.000 1.045 218 T CA -0.495 61.594 62.100 -0.018 0.000 1.018 218 T CB 1.868 70.758 68.868 0.037 0.000 1.151 218 T HN 0.700 nan 8.240 nan 0.000 0.529 219 Q N -0.146 119.831 119.800 0.295 0.000 2.096 219 Q HA -0.032 4.308 4.340 0.001 0.000 0.204 219 Q C 2.154 178.197 176.000 0.072 0.000 0.982 219 Q CA 1.546 57.456 55.803 0.178 0.000 0.850 219 Q CB -0.519 28.261 28.738 0.071 0.000 0.901 219 Q HN 0.637 nan 8.270 nan 0.000 0.422 220 L N 0.443 121.709 121.223 0.071 0.000 2.046 220 L HA -0.195 4.146 4.340 0.001 0.000 0.208 220 L C 2.141 179.040 176.870 0.047 0.000 1.077 220 L CA 1.255 56.127 54.840 0.053 0.000 0.747 220 L CB -0.431 41.668 42.059 0.067 0.000 0.896 220 L HN 0.255 nan 8.230 nan 0.000 0.432 221 E N 0.062 120.282 120.200 0.034 0.000 2.106 221 E HA -0.235 4.115 4.350 0.001 0.000 0.192 221 E C 2.106 178.727 176.600 0.035 0.000 0.984 221 E CA 0.882 57.296 56.400 0.022 0.000 0.806 221 E CB -0.150 29.543 29.700 -0.011 0.000 0.750 221 E HN 0.242 nan 8.360 nan 0.000 0.458 222 L N 1.277 122.519 121.223 0.032 0.000 2.046 222 L HA -0.151 4.189 4.340 0.001 0.000 0.208 222 L C 2.024 178.945 176.870 0.085 0.000 1.077 222 L CA 1.523 56.391 54.840 0.047 0.000 0.747 222 L CB -0.242 41.852 42.059 0.058 0.000 0.896 222 L HN 0.101 nan 8.230 nan 0.000 0.432 223 I N -1.166 119.446 120.570 0.068 0.000 2.179 223 I HA -0.313 3.858 4.170 0.001 0.000 0.242 223 I C 2.401 178.628 176.117 0.183 0.000 1.088 223 I CA 1.445 62.811 61.300 0.110 0.000 1.357 223 I CB -0.456 37.572 38.000 0.047 0.000 1.051 223 I HN 0.220 nan 8.210 nan 0.000 0.409 224 S N 0.467 116.240 115.700 0.122 0.000 2.359 224 S HA -0.198 4.273 4.470 0.001 0.000 0.224 224 S C 2.046 176.713 174.600 0.112 0.000 1.035 224 S CA 1.373 59.636 58.200 0.104 0.000 1.018 224 S CB -0.330 62.909 63.200 0.066 0.000 0.876 224 S HN 0.374 nan 8.310 nan 0.000 0.448 225 R N -0.184 120.388 120.500 0.121 0.000 2.092 225 R HA -0.057 4.283 4.340 0.001 0.000 0.231 225 R C 2.214 178.632 176.300 0.197 0.000 1.119 225 R CA 1.236 57.412 56.100 0.126 0.000 0.970 225 R CB -0.262 30.104 30.300 0.110 0.000 0.864 225 R HN 0.604 nan 8.270 nan 0.000 0.440 226 W N 2.208 123.526 121.300 0.031 0.000 2.381 226 W HA -0.174 4.486 4.660 0.001 0.000 0.301 226 W C 1.133 177.710 176.519 0.097 0.000 1.205 226 W CA 1.238 58.611 57.345 0.047 0.000 1.285 226 W CB 0.074 29.544 29.460 0.017 0.000 1.133 226 W HN 0.143 nan 8.180 nan 0.000 0.521 227 E N 0.563 120.841 120.200 0.129 0.000 2.085 227 E HA -0.268 4.082 4.350 0.001 0.000 0.194 227 E C 1.881 178.408 176.600 -0.121 0.000 0.994 227 E CA 1.537 57.930 56.400 -0.011 0.000 0.801 227 E CB -0.179 29.570 29.700 0.081 0.000 0.743 227 E HN 0.040 nan 8.360 nan 0.000 0.453 228 K N 0.823 121.190 120.400 -0.056 0.000 2.148 228 K HA -0.047 4.274 4.320 0.001 0.000 0.204 228 K C 1.883 178.415 176.600 -0.113 0.000 1.050 228 K CA 0.838 57.085 56.287 -0.067 0.000 0.942 228 K CB 0.032 32.522 32.500 -0.017 0.000 0.724 228 K HN -0.079 nan 8.250 nan 0.000 0.446 229 K N 0.560 120.872 120.400 -0.146 0.000 2.097 229 K HA -0.015 4.306 4.320 0.001 0.000 0.205 229 K C 1.940 178.343 176.600 -0.328 0.000 1.050 229 K CA 1.344 57.515 56.287 -0.192 0.000 0.938 229 K CB -0.087 32.328 32.500 -0.143 0.000 0.718 229 K HN 0.405 nan 8.250 nan 0.000 0.442 230 I N -3.790 116.471 120.570 -0.515 0.000 4.018 230 I HA 0.312 4.482 4.170 0.001 0.000 0.337 230 I C 0.688 176.623 176.117 -0.305 0.000 1.327 230 I CA 0.299 61.313 61.300 -0.478 0.000 1.100 230 I CB 0.239 37.797 38.000 -0.737 0.000 1.025 230 I HN 0.094 nan 8.210 nan 0.000 0.396 231 G N 2.498 111.146 108.800 -0.254 0.000 2.246 231 G HA2 -0.317 3.643 3.960 0.001 0.000 0.273 231 G HA3 -0.317 3.643 3.960 0.001 0.000 0.273 231 G C -0.053 174.719 174.900 -0.214 0.000 1.055 231 G CA 0.675 45.662 45.100 -0.188 0.000 0.851 231 G HN 0.703 nan 8.290 nan 0.000 0.500 232 K N -0.653 119.576 120.400 -0.285 0.000 2.477 232 K HA 0.654 4.975 4.320 0.001 0.000 0.255 232 K C -0.661 175.658 176.600 -0.469 0.000 0.952 232 K CA -1.156 54.895 56.287 -0.393 0.000 0.826 232 K CB 1.161 33.354 32.500 -0.511 0.000 1.331 232 K HN -0.047 nan 8.250 nan 0.000 0.437 233 K N 2.613 122.727 120.400 -0.476 0.000 2.207 233 K HA 0.435 4.756 4.320 0.001 0.000 0.255 233 K C -0.929 175.368 176.600 -0.505 0.000 0.941 233 K CA -0.468 55.611 56.287 -0.346 0.000 0.825 233 K CB 0.916 33.318 32.500 -0.163 0.000 1.119 233 K HN 0.392 nan 8.250 nan 0.000 0.430 234 F N 0.575 120.515 119.950 -0.016 0.000 2.507 234 F HA 0.398 4.925 4.527 0.001 0.000 0.327 234 F C 0.795 176.578 175.800 -0.029 0.000 1.068 234 F CA -0.913 57.075 58.000 -0.019 0.000 0.965 234 F CB 1.545 40.539 39.000 -0.010 0.000 1.192 234 F HN 0.211 nan 8.300 nan 0.000 0.476 235 K N 2.707 123.201 120.400 0.157 0.000 2.248 235 K HA 0.276 4.596 4.320 0.001 0.000 0.281 235 K C -0.865 175.755 176.600 0.035 0.000 1.054 235 K CA -0.517 55.810 56.287 0.067 0.000 0.903 235 K CB 0.507 33.030 32.500 0.037 0.000 1.077 235 K HN 0.586 nan 8.250 nan 0.000 0.474 236 K N 5.132 125.529 120.400 -0.004 0.000 2.312 236 K HA 0.248 4.568 4.320 0.001 0.000 0.287 236 K C -0.364 176.140 176.600 -0.160 0.000 1.062 236 K CA -0.102 56.112 56.287 -0.121 0.000 0.934 236 K CB 0.801 33.215 32.500 -0.142 0.000 1.027 236 K HN 0.504 nan 8.250 nan 0.000 0.478 237 I N 4.372 124.802 120.570 -0.233 0.000 2.354 237 I HA 0.154 4.325 4.170 0.001 0.000 0.286 237 I C 0.255 176.210 176.117 -0.269 0.000 1.007 237 I CA -0.740 60.459 61.300 -0.169 0.000 1.167 237 I CB 0.690 38.621 38.000 -0.116 0.000 1.320 237 I HN 0.499 nan 8.210 nan 0.000 0.458 238 H N 5.267 124.281 119.070 -0.094 0.000 2.551 238 H HA 0.369 4.925 4.556 0.001 0.000 0.358 238 H C -0.537 174.738 175.328 -0.088 0.000 1.151 238 H CA -0.389 55.596 56.048 -0.103 0.000 1.374 238 H CB 2.372 32.101 29.762 -0.055 0.000 1.473 238 H HN 0.204 nan 8.280 nan 0.000 0.574 239 V N 4.979 124.915 119.914 0.037 0.000 2.325 239 V HA 0.158 4.279 4.120 0.001 0.000 0.280 239 V C -2.111 174.049 176.094 0.111 0.000 1.016 239 V CA -1.779 60.554 62.300 0.055 0.000 0.818 239 V CB 1.019 32.875 31.823 0.055 0.000 1.019 239 V HN 0.607 nan 8.190 nan 0.000 0.434 240 P HA -0.046 nan 4.420 nan 0.000 0.266 240 P C 1.025 178.389 177.300 0.107 0.000 1.180 240 P CA 0.450 63.598 63.100 0.080 0.000 0.765 240 P CB 0.927 32.660 31.700 0.055 0.000 0.806 241 E N 2.861 123.123 120.200 0.104 0.000 2.031 241 E HA -0.258 4.093 4.350 0.001 0.000 0.193 241 E C 1.567 178.252 176.600 0.142 0.000 0.994 241 E CA 1.186 57.675 56.400 0.148 0.000 0.800 241 E CB -0.057 29.719 29.700 0.127 0.000 0.752 241 E HN 0.511 nan 8.360 nan 0.000 0.447 242 E N 0.687 120.942 120.200 0.091 0.000 2.171 242 E HA -0.270 4.080 4.350 0.001 0.000 0.197 242 E C 1.838 178.472 176.600 0.056 0.000 0.997 242 E CA 1.446 57.883 56.400 0.062 0.000 0.810 242 E CB -0.288 29.437 29.700 0.042 0.000 0.738 242 E HN 0.237 nan 8.360 nan 0.000 0.467 243 E N 1.246 121.487 120.200 0.069 0.000 2.046 243 E HA -0.096 4.255 4.350 0.001 0.000 0.190 243 E C 2.121 178.765 176.600 0.074 0.000 0.982 243 E CA 0.785 57.223 56.400 0.064 0.000 0.800 243 E CB -0.169 29.573 29.700 0.070 0.000 0.756 243 E HN 0.205 nan 8.360 nan 0.000 0.449 244 I N 0.465 121.102 120.570 0.112 0.000 2.226 244 I HA -0.203 3.967 4.170 0.001 0.000 0.245 244 I C 2.350 178.499 176.117 0.053 0.000 1.100 244 I CA 0.763 62.134 61.300 0.118 0.000 1.374 244 I CB -1.117 37.005 38.000 0.204 0.000 1.057 244 I HN 0.064 nan 8.210 nan 0.000 0.413 245 V N 1.427 121.364 119.914 0.038 0.000 2.332 245 V HA -0.281 3.840 4.120 0.001 0.000 0.248 245 V C 2.845 178.917 176.094 -0.038 0.000 1.055 245 V CA 1.845 64.113 62.300 -0.054 0.000 1.038 245 V CB -1.178 30.613 31.823 -0.053 0.000 0.651 245 V HN 0.459 nan 8.190 nan 0.000 0.450 246 A N -0.163 122.654 122.820 -0.006 0.000 1.883 246 A HA -0.186 4.134 4.320 0.001 0.000 0.217 246 A C 2.218 179.796 177.584 -0.009 0.000 1.186 246 A CA 1.939 53.972 52.037 -0.006 0.000 0.624 246 A CB -0.626 18.379 19.000 0.008 0.000 0.822 246 A HN 0.501 nan 8.150 nan 0.000 0.444 247 L N 0.097 121.320 121.223 0.001 0.000 2.079 247 L HA -0.195 4.145 4.340 0.001 0.000 0.210 247 L C 2.909 179.766 176.870 -0.022 0.000 1.081 247 L CA 1.860 56.700 54.840 -0.001 0.000 0.752 247 L CB -0.997 41.072 42.059 0.017 0.000 0.896 247 L HN 0.694 nan 8.230 nan 0.000 0.433 248 T N -3.549 110.981 114.554 -0.040 0.000 3.007 248 T HA -0.139 4.211 4.350 0.001 0.000 0.270 248 T C 1.681 176.347 174.700 -0.056 0.000 1.107 248 T CA 0.845 62.907 62.100 -0.064 0.000 1.118 248 T CB -0.062 68.750 68.868 -0.093 0.000 0.889 248 T HN 0.343 nan 8.240 nan 0.000 0.506 249 K N 0.708 121.082 120.400 -0.043 0.000 2.276 249 K HA 0.098 4.418 4.320 0.001 0.000 0.198 249 K C 2.475 179.060 176.600 -0.026 0.000 1.052 249 K CA 0.940 57.205 56.287 -0.037 0.000 0.984 249 K CB 0.250 32.731 32.500 -0.033 0.000 0.836 249 K HN 0.668 nan 8.250 nan 0.000 0.490 250 E N 0.927 121.115 120.200 -0.020 0.000 2.162 250 E HA 0.063 4.413 4.350 0.001 0.000 0.193 250 E C 0.492 177.086 176.600 -0.011 0.000 0.953 250 E CA -0.050 56.343 56.400 -0.012 0.000 0.849 250 E CB -0.098 29.599 29.700 -0.006 0.000 0.810 250 E HN 0.050 nan 8.360 nan 0.000 0.470 251 L N 2.785 124.000 121.223 -0.013 0.000 2.483 251 L HA 0.179 4.520 4.340 0.001 0.000 0.276 251 L C -2.014 174.846 176.870 -0.017 0.000 1.213 251 L CA -1.757 53.077 54.840 -0.010 0.000 0.843 251 L CB -0.181 41.872 42.059 -0.011 0.000 1.107 251 L HN -0.052 nan 8.230 nan 0.000 0.487 252 P HA 0.133 nan 4.420 nan 0.000 0.279 252 P C -1.042 176.248 177.300 -0.016 0.000 1.282 252 P CA -0.585 62.509 63.100 -0.009 0.000 0.788 252 P CB 0.539 32.240 31.700 0.003 0.000 1.139 253 E N 0.828 121.021 120.200 -0.011 0.000 2.214 253 E HA 0.220 4.571 4.350 0.001 0.000 0.274 253 E C -1.646 174.965 176.600 0.017 0.000 0.977 253 E CA -2.078 54.314 56.400 -0.014 0.000 0.827 253 E CB 0.883 30.575 29.700 -0.014 0.000 1.130 253 E HN 0.306 nan 8.360 nan 0.000 0.394 254 P HA 0.083 nan 4.420 nan 0.000 0.257 254 P C 0.096 177.377 177.300 -0.032 0.000 1.281 254 P CA 0.160 63.272 63.100 0.020 0.000 0.826 254 P CB 0.541 32.331 31.700 0.151 0.000 1.237 255 E N 2.239 122.435 120.200 -0.008 0.000 2.070 255 E HA -0.207 4.144 4.350 0.001 0.000 0.197 255 E C 1.666 178.222 176.600 -0.073 0.000 1.004 255 E CA 1.835 58.227 56.400 -0.014 0.000 0.805 255 E CB -0.754 28.949 29.700 0.005 0.000 0.744 255 E HN 0.446 nan 8.360 nan 0.000 0.451 256 N N 0.385 119.030 118.700 -0.092 0.000 2.550 256 N HA -0.081 4.660 4.740 0.001 0.000 0.186 256 N C 1.400 176.785 175.510 -0.209 0.000 1.110 256 N CA 0.608 53.587 53.050 -0.118 0.000 0.912 256 N CB -0.349 38.085 38.487 -0.088 0.000 0.968 256 N HN 0.264 nan 8.380 nan 0.000 0.448 257 I N 0.499 120.872 120.570 -0.327 0.000 2.233 257 I HA -0.064 4.106 4.170 0.001 0.000 0.243 257 I C -0.634 175.083 176.117 -0.667 0.000 1.093 257 I CA 0.759 61.727 61.300 -0.554 0.000 1.380 257 I CB -1.218 36.271 38.000 -0.852 0.000 1.067 257 I HN 0.060 nan 8.210 nan 0.000 0.413 258 P HA -0.146 nan 4.420 nan 0.000 0.217 258 P C 1.825 178.952 177.300 -0.288 0.000 1.150 258 P CA 1.288 64.140 63.100 -0.414 0.000 0.832 258 P CB 0.027 31.637 31.700 -0.151 0.000 0.787 259 I N -0.429 120.016 120.570 -0.209 0.000 2.252 259 I HA -0.174 3.997 4.170 0.001 0.000 0.245 259 I C 2.181 178.211 176.117 -0.145 0.000 1.102 259 I CA 1.585 62.807 61.300 -0.130 0.000 1.385 259 I CB -1.799 36.161 38.000 -0.067 0.000 1.064 259 I HN -0.080 nan 8.210 nan 0.000 0.414 260 A N 0.963 123.662 122.820 -0.202 0.000 1.930 260 A HA -0.132 4.188 4.320 0.001 0.000 0.217 260 A C 2.366 179.804 177.584 -0.244 0.000 1.175 260 A CA 1.185 53.119 52.037 -0.171 0.000 0.627 260 A CB -0.641 18.269 19.000 -0.149 0.000 0.815 260 A HN 0.363 nan 8.150 nan 0.000 0.443 261 I N -0.337 119.936 120.570 -0.495 0.000 2.252 261 I HA -0.237 3.933 4.170 0.001 0.000 0.245 261 I C 2.320 178.164 176.117 -0.455 0.000 1.102 261 I CA 0.972 61.845 61.300 -0.712 0.000 1.385 261 I CB -0.339 37.169 38.000 -0.821 0.000 1.064 261 I HN 0.287 nan 8.210 nan 0.000 0.414 262 L N -0.036 120.996 121.223 -0.318 0.000 2.079 262 L HA -0.286 4.055 4.340 0.001 0.000 0.210 262 L C 2.790 179.562 176.870 -0.163 0.000 1.081 262 L CA 1.409 56.108 54.840 -0.234 0.000 0.752 262 L CB -0.960 40.931 42.059 -0.280 0.000 0.896 262 L HN 0.434 nan 8.230 nan 0.000 0.433 263 H N -0.519 118.447 119.070 -0.173 0.000 2.326 263 H HA -0.220 4.337 4.556 0.001 0.000 0.301 263 H C 2.435 177.690 175.328 -0.123 0.000 1.081 263 H CA 2.080 58.075 56.048 -0.088 0.000 1.334 263 H CB -0.150 29.579 29.762 -0.056 0.000 1.385 263 H HN 0.465 nan 8.280 nan 0.000 0.504 264 C N 0.810 120.121 119.300 0.017 0.000 2.413 264 C HA -0.120 4.341 4.460 0.001 0.000 0.277 264 C C 3.053 177.913 174.990 -0.217 0.000 1.228 264 C CA 1.131 60.142 59.018 -0.012 0.000 1.731 264 C CB -1.322 26.455 27.740 0.062 0.000 2.042 264 C HN 0.544 nan 8.230 nan 0.000 0.468 265 L N -0.713 120.210 121.223 -0.500 0.000 2.044 265 L HA 0.049 4.390 4.340 0.001 0.000 0.205 265 L C 2.102 178.462 176.870 -0.850 0.000 1.075 265 L CA 1.479 55.805 54.840 -0.855 0.000 0.747 265 L CB -0.648 40.449 42.059 -1.603 0.000 0.903 265 L HN 0.253 nan 8.230 nan 0.000 0.435 266 F N -1.411 118.375 119.950 -0.273 0.000 2.695 266 F HA 0.232 4.759 4.527 0.001 0.000 0.303 266 F C 1.773 177.511 175.800 -0.103 0.000 1.091 266 F CA 0.099 57.986 58.000 -0.188 0.000 1.300 266 F CB -0.076 38.797 39.000 -0.211 0.000 1.071 266 F HN -0.087 nan 8.300 nan 0.000 0.578 267 I N -1.059 119.452 120.570 -0.098 0.000 3.570 267 I HA 0.004 4.174 4.170 0.001 0.000 0.270 267 I C 1.712 177.706 176.117 -0.204 0.000 1.162 267 I CA 0.433 61.618 61.300 -0.193 0.000 1.413 267 I CB 0.125 37.832 38.000 -0.489 0.000 1.437 267 I HN -0.168 nan 8.210 nan 0.000 0.457 268 D N 1.207 121.452 120.400 -0.258 0.000 2.269 268 D HA -0.024 4.617 4.640 0.001 0.000 0.208 268 D C 1.389 177.658 176.300 -0.051 0.000 0.963 268 D CA 1.220 55.159 54.000 -0.101 0.000 0.864 268 D CB 0.081 40.877 40.800 -0.006 0.000 0.936 268 D HN 0.366 nan 8.370 nan 0.000 0.505 269 G N -0.225 108.535 108.800 -0.067 0.000 2.295 269 G HA2 -0.263 3.698 3.960 0.001 0.000 0.287 269 G HA3 -0.263 3.698 3.960 0.001 0.000 0.287 269 G C 1.124 176.007 174.900 -0.028 0.000 1.055 269 G CA 0.717 45.801 45.100 -0.026 0.000 0.922 269 G HN 0.556 nan 8.290 nan 0.000 0.503 270 A N -0.357 122.442 122.820 -0.035 0.000 2.024 270 A HA 0.055 4.376 4.320 0.001 0.000 0.220 270 A C 2.596 180.222 177.584 0.071 0.000 1.164 270 A CA 2.689 54.742 52.037 0.026 0.000 0.643 270 A CB -0.617 18.400 19.000 0.029 0.000 0.806 270 A HN 1.687 nan 8.150 nan 0.000 0.451 271 T N -4.591 109.970 114.554 0.011 0.000 3.085 271 T HA 0.150 4.500 4.350 0.001 0.000 0.263 271 T C 1.105 175.718 174.700 -0.144 0.000 1.127 271 T CA 0.970 63.088 62.100 0.030 0.000 1.103 271 T CB -0.008 68.880 68.868 0.032 0.000 0.921 271 T HN 0.229 nan 8.240 nan 0.000 0.510 272 M N 1.459 120.949 119.600 -0.184 0.000 2.410 272 M HA 0.310 4.790 4.480 0.001 0.000 0.376 272 M C 1.478 177.593 176.300 -0.309 0.000 1.051 272 M CA 0.135 55.241 55.300 -0.324 0.000 0.949 272 M CB 0.392 32.883 32.600 -0.181 0.000 1.577 272 M HN 0.450 nan 8.290 nan 0.000 0.560 273 S N 0.091 115.677 115.700 -0.189 0.000 2.650 273 S HA 0.081 4.551 4.470 0.001 0.000 0.219 273 S C 0.182 174.770 174.600 -0.020 0.000 0.960 273 S CA -0.234 57.926 58.200 -0.067 0.000 0.925 273 S CB -0.723 62.495 63.200 0.030 0.000 0.775 273 S HN 0.463 nan 8.310 nan 0.000 0.525 274 Y N -1.485 118.744 120.300 -0.118 0.000 2.609 274 Y HA 0.817 5.368 4.550 0.001 0.000 0.342 274 Y C -1.108 174.655 175.900 -0.229 0.000 1.058 274 Y CA -1.758 56.262 58.100 -0.133 0.000 1.055 274 Y CB 0.555 38.954 38.460 -0.102 0.000 1.292 274 Y HN -0.160 nan 8.280 nan 0.000 0.476 275 D N 1.072 121.477 120.400 0.007 0.000 2.217 275 D HA 0.300 4.940 4.640 0.001 0.000 0.248 275 D C -0.766 175.556 176.300 0.035 0.000 1.008 275 D CA -0.255 53.664 54.000 -0.134 0.000 0.914 275 D CB 1.358 42.133 40.800 -0.042 0.000 1.182 275 D HN 0.357 nan 8.370 nan 0.000 0.451 276 F N 0.991 121.041 119.950 0.165 0.000 2.553 276 F HA 0.102 4.630 4.527 0.001 0.000 0.356 276 F C 1.582 177.445 175.800 0.105 0.000 1.142 276 F CA 0.155 58.255 58.000 0.166 0.000 1.322 276 F CB 0.344 39.410 39.000 0.110 0.000 1.126 276 F HN -0.136 nan 8.300 nan 0.000 0.599 277 K N 1.598 122.178 120.400 0.299 0.000 2.109 277 K HA 0.150 4.470 4.320 0.001 0.000 0.243 277 K C 1.066 177.745 176.600 0.132 0.000 1.006 277 K CA -0.820 55.563 56.287 0.159 0.000 0.917 277 K CB 0.793 33.355 32.500 0.103 0.000 1.081 277 K HN 0.466 nan 8.250 nan 0.000 0.468 278 E N 1.152 121.402 120.200 0.085 0.000 2.070 278 E HA -0.200 4.151 4.350 0.001 0.000 0.197 278 E C 0.964 177.590 176.600 0.044 0.000 1.004 278 E CA 1.531 57.967 56.400 0.059 0.000 0.805 278 E CB -0.105 29.620 29.700 0.042 0.000 0.744 278 E HN 0.459 nan 8.360 nan 0.000 0.451 279 N N 1.406 120.132 118.700 0.043 0.000 2.398 279 N HA -0.027 4.714 4.740 0.001 0.000 0.188 279 N C -0.208 175.319 175.510 0.029 0.000 1.122 279 N CA 0.175 53.241 53.050 0.027 0.000 0.866 279 N CB 0.204 38.706 38.487 0.025 0.000 0.970 279 N HN 0.100 nan 8.380 nan 0.000 0.462 280 D N 0.695 121.127 120.400 0.054 0.000 2.399 280 D HA 0.102 4.743 4.640 0.001 0.000 0.241 280 D C 0.042 176.322 176.300 -0.033 0.000 1.133 280 D CA 0.236 54.268 54.000 0.054 0.000 0.890 280 D CB 1.828 42.724 40.800 0.160 0.000 1.201 280 D HN -0.238 nan 8.370 nan 0.000 0.432 281 V N 2.695 122.587 119.914 -0.038 0.000 2.407 281 V HA 0.120 4.241 4.120 0.001 0.000 0.291 281 V C 0.220 176.255 176.094 -0.098 0.000 1.018 281 V CA -0.731 61.528 62.300 -0.069 0.000 0.842 281 V CB 1.767 33.589 31.823 -0.003 0.000 0.996 281 V HN 0.380 nan 8.190 nan 0.000 0.426 282 E N 3.539 123.599 120.200 -0.234 0.000 2.081 282 E HA 0.425 4.776 4.350 0.001 0.000 0.281 282 E C 0.974 177.565 176.600 -0.015 0.000 0.986 282 E CA 0.031 56.299 56.400 -0.220 0.000 0.796 282 E CB 1.919 31.296 29.700 -0.538 0.000 1.085 282 E HN 0.753 nan 8.360 nan 0.000 0.398 283 A N 3.708 126.629 122.820 0.168 0.000 1.948 283 A HA -0.243 4.078 4.320 0.001 0.000 0.220 283 A C 2.047 179.790 177.584 0.265 0.000 1.177 283 A CA 2.224 54.421 52.037 0.266 0.000 0.636 283 A CB -0.544 18.709 19.000 0.421 0.000 0.815 283 A HN 0.675 nan 8.150 nan 0.000 0.449 284 S N -0.331 115.501 115.700 0.220 0.000 2.469 284 S HA -0.141 4.330 4.470 0.001 0.000 0.238 284 S C 1.690 176.403 174.600 0.188 0.000 0.998 284 S CA 1.830 60.206 58.200 0.294 0.000 0.957 284 S CB -1.168 62.157 63.200 0.209 0.000 0.764 284 S HN 0.857 nan 8.310 nan 0.000 0.514 285 T N -0.586 114.012 114.554 0.073 0.000 3.081 285 T HA 0.306 4.657 4.350 0.001 0.000 0.255 285 T C 1.603 176.261 174.700 -0.070 0.000 1.113 285 T CA 0.112 62.215 62.100 0.005 0.000 1.082 285 T CB -0.494 68.350 68.868 -0.039 0.000 0.939 285 T HN 0.396 nan 8.240 nan 0.000 0.506 286 L N -0.893 120.231 121.223 -0.164 0.000 2.131 286 L HA 0.198 4.539 4.340 0.001 0.000 0.206 286 L C 0.051 176.481 176.870 -0.734 0.000 1.087 286 L CA 0.655 55.163 54.840 -0.553 0.000 0.767 286 L CB -0.178 41.309 42.059 -0.952 0.000 0.917 286 L HN 0.292 nan 8.230 nan 0.000 0.441 287 Y N -0.743 119.609 120.300 0.086 0.000 2.332 287 Y HA 0.297 4.848 4.550 0.001 0.000 0.326 287 Y C -1.672 174.244 175.900 0.026 0.000 0.978 287 Y CA -2.732 55.377 58.100 0.015 0.000 1.205 287 Y CB 0.441 38.850 38.460 -0.084 0.000 1.131 287 Y HN -0.155 nan 8.280 nan 0.000 0.462 288 P HA -0.122 nan 4.420 nan 0.000 0.233 288 P C 0.616 177.961 177.300 0.076 0.000 1.167 288 P CA 1.127 64.279 63.100 0.087 0.000 0.770 288 P CB 0.525 32.259 31.700 0.056 0.000 0.837 289 E N -0.040 120.204 120.200 0.074 0.000 2.479 289 E HA 0.079 4.430 4.350 0.001 0.000 0.193 289 E C 0.360 176.961 176.600 0.003 0.000 1.049 289 E CA 0.112 56.528 56.400 0.026 0.000 0.870 289 E CB -0.150 29.549 29.700 -0.002 0.000 0.944 289 E HN 0.300 nan 8.360 nan 0.000 0.492 290 L N 0.809 122.048 121.223 0.028 0.000 2.327 290 L HA 0.531 4.872 4.340 0.001 0.000 0.258 290 L C -0.714 176.228 176.870 0.120 0.000 1.024 290 L CA -1.268 53.565 54.840 -0.010 0.000 0.825 290 L CB 2.020 43.945 42.059 -0.224 0.000 1.386 290 L HN -0.083 nan 8.230 nan 0.000 0.417 291 K N 0.117 120.599 120.400 0.137 0.000 2.546 291 K HA 0.534 4.854 4.320 0.001 0.000 0.264 291 K C -1.549 175.174 176.600 0.204 0.000 0.937 291 K CA -0.533 55.885 56.287 0.219 0.000 0.833 291 K CB 1.092 33.692 32.500 0.166 0.000 1.378 291 K HN 0.148 nan 8.250 nan 0.000 0.432 292 F N 1.680 121.730 119.950 0.166 0.000 2.443 292 F HA 0.220 4.747 4.527 0.001 0.000 0.353 292 F C 0.602 176.468 175.800 0.110 0.000 1.101 292 F CA 0.281 58.345 58.000 0.107 0.000 1.226 292 F CB 1.280 40.263 39.000 -0.029 0.000 1.140 292 F HN 0.491 nan 8.300 nan 0.000 0.557 293 T N 2.403 117.138 114.554 0.303 0.000 2.871 293 T HA 0.098 4.449 4.350 0.001 0.000 0.296 293 T C 0.549 175.348 174.700 0.165 0.000 0.998 293 T CA -0.263 61.944 62.100 0.178 0.000 1.162 293 T CB 0.036 68.957 68.868 0.088 0.000 0.947 293 T HN 0.736 nan 8.240 nan 0.000 0.536 294 T N 1.172 115.795 114.554 0.116 0.000 2.788 294 T HA 0.329 4.679 4.350 0.001 0.000 0.287 294 T C 1.723 176.470 174.700 0.077 0.000 1.007 294 T CA -0.853 61.305 62.100 0.097 0.000 1.005 294 T CB 0.413 69.329 68.868 0.080 0.000 1.012 294 T HN 0.449 nan 8.240 nan 0.000 0.530 295 I N 0.415 121.026 120.570 0.068 0.000 2.226 295 I HA -0.142 4.029 4.170 0.001 0.000 0.245 295 I C 2.709 178.871 176.117 0.075 0.000 1.100 295 I CA 1.720 63.059 61.300 0.065 0.000 1.374 295 I CB -0.402 37.620 38.000 0.037 0.000 1.057 295 I HN 0.850 nan 8.210 nan 0.000 0.413 296 D N 1.096 121.540 120.400 0.072 0.000 2.117 296 D HA -0.211 4.430 4.640 0.001 0.000 0.197 296 D C 1.882 178.241 176.300 0.097 0.000 0.987 296 D CA 1.405 55.456 54.000 0.086 0.000 0.829 296 D CB 0.087 40.930 40.800 0.073 0.000 0.961 296 D HN 0.444 nan 8.370 nan 0.000 0.460 297 E N 0.151 120.397 120.200 0.077 0.000 2.110 297 E HA -0.132 4.219 4.350 0.001 0.000 0.193 297 E C 2.507 179.140 176.600 0.055 0.000 0.988 297 E CA 0.425 56.865 56.400 0.065 0.000 0.804 297 E CB -0.003 29.720 29.700 0.039 0.000 0.745 297 E HN 0.354 nan 8.360 nan 0.000 0.458 298 L N 0.694 121.943 121.223 0.043 0.000 2.056 298 L HA -0.183 4.157 4.340 0.001 0.000 0.207 298 L C 2.416 179.428 176.870 0.238 0.000 1.078 298 L CA 0.880 55.761 54.840 0.069 0.000 0.749 298 L CB -0.271 41.836 42.059 0.080 0.000 0.901 298 L HN 0.166 nan 8.230 nan 0.000 0.433 299 L N -0.762 120.582 121.223 0.202 0.000 2.141 299 L HA -0.196 4.144 4.340 0.001 0.000 0.209 299 L C 2.090 179.165 176.870 0.341 0.000 1.094 299 L CA 0.835 55.853 54.840 0.297 0.000 0.763 299 L CB -0.594 41.640 42.059 0.292 0.000 0.908 299 L HN 0.277 nan 8.230 nan 0.000 0.437 300 D N 0.376 120.914 120.400 0.230 0.000 2.144 300 D HA -0.124 4.517 4.640 0.001 0.000 0.200 300 D C 2.296 178.737 176.300 0.236 0.000 0.978 300 D CA 1.119 55.239 54.000 0.200 0.000 0.833 300 D CB 0.013 40.953 40.800 0.233 0.000 0.961 300 D HN 0.279 nan 8.370 nan 0.000 0.470 301 I N -0.058 120.644 120.570 0.221 0.000 2.226 301 I HA -0.270 3.900 4.170 0.001 0.000 0.245 301 I C 1.968 178.154 176.117 0.115 0.000 1.100 301 I CA 0.840 62.230 61.300 0.150 0.000 1.374 301 I CB -0.179 37.837 38.000 0.028 0.000 1.057 301 I HN -0.090 nan 8.210 nan 0.000 0.413 302 F N -0.063 119.965 119.950 0.131 0.000 2.293 302 F HA -0.138 4.390 4.527 0.001 0.000 0.300 302 F C 2.271 178.212 175.800 0.235 0.000 1.086 302 F CA 0.950 59.043 58.000 0.155 0.000 1.375 302 F CB -0.440 38.587 39.000 0.045 0.000 1.045 302 F HN -0.174 nan 8.300 nan 0.000 0.516 303 V N -1.116 118.988 119.914 0.315 0.000 2.407 303 V HA -0.251 3.870 4.120 0.001 0.000 0.245 303 V C 1.925 177.977 176.094 -0.069 0.000 1.041 303 V CA 2.007 64.354 62.300 0.079 0.000 1.040 303 V CB -0.620 31.075 31.823 -0.213 0.000 0.671 303 V HN 0.341 nan 8.190 nan 0.000 0.455 304 H N -1.084 118.070 119.070 0.140 0.000 2.399 304 H HA 0.111 4.667 4.556 0.001 0.000 0.300 304 H C 0.587 175.951 175.328 0.059 0.000 1.048 304 H CA 1.210 57.309 56.048 0.084 0.000 1.370 304 H CB 0.440 30.241 29.762 0.066 0.000 1.428 304 H HN 0.348 nan 8.280 nan 0.000 0.534 305 D N 0.165 120.654 120.400 0.148 0.000 2.823 305 D HA 0.109 4.749 4.640 0.001 0.000 0.255 305 D C -2.820 173.448 176.300 -0.053 0.000 1.257 305 D CA -1.824 52.211 54.000 0.060 0.000 0.803 305 D CB 0.610 41.448 40.800 0.064 0.000 1.384 305 D HN 0.012 nan 8.370 nan 0.000 0.541 306 P HA 0.227 nan 4.420 nan 0.000 0.268 306 P C -2.448 174.677 177.300 -0.291 0.000 1.204 306 P CA -0.894 61.973 63.100 -0.389 0.000 0.768 306 P CB 0.524 32.162 31.700 -0.104 0.000 0.842 307 P HA 0.385 nan 4.420 nan 0.000 0.281 307 P C -2.681 174.619 177.300 0.001 0.000 1.249 307 P CA -2.189 60.837 63.100 -0.123 0.000 0.810 307 P CB -0.478 31.192 31.700 -0.049 0.000 1.008 308 P HA 0.189 nan 4.420 nan 0.000 0.269 308 P C -2.071 175.277 177.300 0.080 0.000 1.209 308 P CA -0.907 62.210 63.100 0.029 0.000 0.776 308 P CB -0.885 30.819 31.700 0.006 0.000 0.876 309 P HA 0.330 nan 4.420 nan 0.000 0.274 309 P C -1.202 176.065 177.300 -0.054 0.000 1.237 309 P CA -0.105 62.995 63.100 0.000 0.000 0.793 309 P CB 0.904 32.582 31.700 -0.038 0.000 0.977 310 A N 0.625 123.334 122.820 -0.185 0.000 2.532 310 A HA 0.673 4.994 4.320 0.001 0.000 0.290 310 A C -0.920 176.517 177.584 -0.244 0.000 1.143 310 A CA -0.615 51.325 52.037 -0.161 0.000 0.728 310 A CB 1.463 20.377 19.000 -0.143 0.000 1.317 310 A HN 0.453 nan 8.150 nan 0.000 0.414 311 S N -0.298 115.389 115.700 -0.022 0.000 2.776 311 S HA 0.589 5.060 4.470 0.001 0.000 0.284 311 S C -0.171 174.439 174.600 0.016 0.000 1.160 311 S CA 0.137 58.380 58.200 0.071 0.000 1.051 311 S CB 0.560 63.784 63.200 0.039 0.000 1.037 311 S HN 1.978 nan 8.310 nan 0.000 0.485 312 A N 3.566 126.361 122.820 -0.041 0.000 2.520 312 A HA 0.628 4.949 4.320 0.001 0.000 0.235 312 A C 0.751 177.958 177.584 -0.628 0.000 1.065 312 A CA 0.264 52.084 52.037 -0.362 0.000 0.764 312 A CB -0.069 18.634 19.000 -0.496 0.000 1.002 312 A HN 1.348 nan 8.150 nan 0.000 0.502 313 A N 1.126 123.645 122.820 -0.501 0.000 2.363 313 A HA 0.695 5.015 4.320 0.001 0.000 0.270 313 A C -0.507 176.770 177.584 -0.512 0.000 1.121 313 A CA -0.054 51.760 52.037 -0.371 0.000 0.800 313 A CB -0.108 18.825 19.000 -0.112 0.000 1.052 313 A HN 0.674 nan 8.150 nan 0.000 0.493 314 F N 0.000 120.029 119.950 0.132 0.000 2.286 314 F HA 0.000 4.528 4.527 0.001 0.000 0.279 314 F CA 0.000 58.071 58.000 0.118 0.000 1.383 314 F CB 0.000 39.028 39.000 0.047 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574