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 1dbz_1_B DATA FIRST_RESID 16 DATA SEQUENCE YEIITLTSWL LQQEQKGIID AELTIVLSSI SMACKQIASL VQRANISNLT DATA SEQUENCE XXXXXXXXXG EDQKKLDVIS NEVFSNCLRS SGRTGIIASE EEDVPVAVEE DATA SEQUENCE SYSGNYIVVF DPLDGSSNLD AAVSTGSIFG IYSPNDESLP DXXXXXXXNT DATA SEQUENCE LGTEEQRCIV NVCQPGSNLL AAGYCMYSSS VIFVLTIGKG VFVFTLDPLY DATA SEQUENCE GEFVLTQENL QIPKSGKIYS FNEGNYKLWD ENLKKYIDDL KEPGPSGKPY DATA SEQUENCE SARYIGSLVG DFHRTLLYGG IYGYPRDKKS KNGKLRLLYE CAPMSFIVEQ DATA SEQUENCE AGGKGSDGHQ RVLDIQPTEI HQRVPLYIGS TEEVEKVEKY LA 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 16 Y HA 0.000 nan 4.550 nan 0.000 0.201 16 Y C 0.000 175.931 175.900 0.052 0.000 1.272 16 Y CA 0.000 58.132 58.100 0.054 0.000 1.940 16 Y CB 0.000 38.483 38.460 0.038 0.000 1.050 17 E N 0.441 120.670 120.200 0.047 0.000 2.152 17 E HA 0.493 4.847 4.350 0.007 0.000 0.195 17 E C 0.463 177.096 176.600 0.054 0.000 0.934 17 E CA 1.132 57.558 56.400 0.043 0.000 0.869 17 E CB 0.593 30.313 29.700 0.032 0.000 0.842 17 E HN 0.864 nan 8.360 nan 0.000 0.472 18 I N 2.081 122.685 120.570 0.058 0.000 2.382 18 I HA 0.332 4.506 4.170 0.007 0.000 0.285 18 I C -1.090 175.083 176.117 0.094 0.000 1.007 18 I CA -0.660 60.684 61.300 0.072 0.000 1.142 18 I CB 1.801 39.834 38.000 0.055 0.000 1.289 18 I HN 0.198 nan 8.210 nan 0.000 0.453 19 I N 5.864 126.510 120.570 0.127 0.000 2.355 19 I HA 0.260 4.434 4.170 0.007 0.000 0.288 19 I C 0.744 176.997 176.117 0.226 0.000 0.999 19 I CA -0.277 61.130 61.300 0.179 0.000 1.163 19 I CB 1.464 39.599 38.000 0.225 0.000 1.316 19 I HN 0.511 nan 8.210 nan 0.000 0.454 20 T N 2.473 117.152 114.554 0.207 0.000 2.862 20 T HA 0.326 4.680 4.350 0.007 0.000 0.276 20 T C 1.126 175.964 174.700 0.230 0.000 0.974 20 T CA -0.656 61.569 62.100 0.208 0.000 0.966 20 T CB 1.683 70.623 68.868 0.120 0.000 1.072 20 T HN 0.376 nan 8.240 nan 0.000 0.538 21 L N 1.156 122.419 121.223 0.067 0.000 2.012 21 L HA -0.032 4.312 4.340 0.007 0.000 0.210 21 L C 2.638 179.493 176.870 -0.024 0.000 1.073 21 L CA 2.308 56.987 54.840 -0.268 0.000 0.748 21 L CB -1.554 40.145 42.059 -0.600 0.000 0.891 21 L HN 0.972 nan 8.230 nan 0.000 0.431 22 T N -0.976 113.572 114.554 -0.009 0.000 2.684 22 T HA -0.175 4.179 4.350 0.007 0.000 0.267 22 T C 1.954 176.685 174.700 0.052 0.000 1.036 22 T CA 1.698 63.802 62.100 0.007 0.000 1.148 22 T CB -0.480 68.385 68.868 -0.006 0.000 0.863 22 T HN 0.428 nan 8.240 nan 0.000 0.436 23 S N 0.201 115.956 115.700 0.092 0.000 2.348 23 S HA -0.132 4.342 4.470 0.007 0.000 0.221 23 S C 1.566 176.235 174.600 0.115 0.000 1.033 23 S CA 1.276 59.531 58.200 0.091 0.000 1.010 23 S CB -0.634 62.634 63.200 0.114 0.000 0.891 23 S HN 0.687 nan 8.310 nan 0.000 0.442 24 W N 2.253 123.566 121.300 0.021 0.000 2.321 24 W HA -0.110 4.553 4.660 0.004 0.000 0.306 24 W C 1.772 178.267 176.519 -0.041 0.000 1.217 24 W CA 1.199 58.556 57.345 0.021 0.000 1.257 24 W CB -0.389 29.166 29.460 0.159 0.000 1.145 24 W HN 0.197 nan 8.180 nan 0.000 0.509 25 L N -0.229 121.072 121.223 0.130 0.000 2.027 25 L HA -0.236 4.108 4.340 0.007 0.000 0.206 25 L C 2.495 179.272 176.870 -0.154 0.000 1.074 25 L CA 1.268 56.081 54.840 -0.045 0.000 0.745 25 L CB -0.984 41.094 42.059 0.033 0.000 0.898 25 L HN 0.028 nan 8.230 nan 0.000 0.433 26 L N -0.773 120.396 121.223 -0.090 0.000 2.131 26 L HA -0.242 4.102 4.340 0.007 0.000 0.210 26 L C 2.676 179.468 176.870 -0.130 0.000 1.092 26 L CA 1.192 55.978 54.840 -0.089 0.000 0.759 26 L CB -0.441 41.589 42.059 -0.049 0.000 0.903 26 L HN 0.362 nan 8.230 nan 0.000 0.435 27 Q N -0.772 118.921 119.800 -0.179 0.000 2.119 27 Q HA -0.200 4.144 4.340 0.007 0.000 0.201 27 Q C 2.287 178.124 176.000 -0.272 0.000 0.972 27 Q CA 1.017 56.696 55.803 -0.207 0.000 0.847 27 Q CB -0.049 28.549 28.738 -0.232 0.000 0.903 27 Q HN 0.501 nan 8.270 nan 0.000 0.433 28 Q N 0.784 120.335 119.800 -0.415 0.000 2.079 28 Q HA -0.179 4.165 4.340 0.007 0.000 0.200 28 Q C 1.812 177.679 176.000 -0.221 0.000 0.974 28 Q CA 1.177 56.737 55.803 -0.404 0.000 0.840 28 Q CB -0.312 28.065 28.738 -0.602 0.000 0.898 28 Q HN 0.493 nan 8.270 nan 0.000 0.430 29 E N 0.809 120.903 120.200 -0.176 0.000 2.204 29 E HA -0.200 4.154 4.350 0.007 0.000 0.195 29 E C 1.810 178.362 176.600 -0.080 0.000 0.990 29 E CA 0.766 57.105 56.400 -0.101 0.000 0.821 29 E CB 0.190 29.843 29.700 -0.079 0.000 0.750 29 E HN 0.426 nan 8.360 nan 0.000 0.477 30 Q N 0.115 119.858 119.800 -0.095 0.000 2.079 30 Q HA -0.099 4.245 4.340 0.007 0.000 0.200 30 Q C 1.933 177.894 176.000 -0.066 0.000 0.974 30 Q CA 1.153 56.913 55.803 -0.071 0.000 0.840 30 Q CB 0.066 28.759 28.738 -0.075 0.000 0.898 30 Q HN 0.145 nan 8.270 nan 0.000 0.430 31 K N -0.623 119.725 120.400 -0.088 0.000 2.504 31 K HA -0.024 4.300 4.320 0.007 0.000 0.195 31 K C 0.929 177.498 176.600 -0.051 0.000 1.036 31 K CA 0.562 56.807 56.287 -0.070 0.000 0.984 31 K CB 0.154 32.599 32.500 -0.091 0.000 0.788 31 K HN 0.393 nan 8.250 nan 0.000 0.488 32 G N 1.336 110.105 108.800 -0.052 0.000 2.148 32 G HA2 -0.275 3.689 3.960 0.007 0.000 0.254 32 G HA3 -0.275 3.689 3.960 0.007 0.000 0.254 32 G C 0.747 175.634 174.900 -0.022 0.000 0.981 32 G CA 0.277 45.359 45.100 -0.029 0.000 0.670 32 G HN 0.301 nan 8.290 nan 0.000 0.528 33 I N 0.327 120.870 120.570 -0.044 0.000 2.394 33 I HA 0.107 4.281 4.170 0.007 0.000 0.251 33 I C 1.591 177.702 176.117 -0.009 0.000 1.136 33 I CA 1.670 62.952 61.300 -0.030 0.000 1.425 33 I CB -0.218 37.741 38.000 -0.069 0.000 1.079 33 I HN 0.556 nan 8.210 nan 0.000 0.425 34 I N -2.214 118.340 120.570 -0.027 0.000 2.994 34 I HA 0.447 4.621 4.170 0.007 0.000 0.306 34 I C -1.606 174.513 176.117 0.003 0.000 1.195 34 I CA -1.169 60.130 61.300 -0.002 0.000 1.001 34 I CB 2.056 40.038 38.000 -0.030 0.000 1.244 34 I HN -0.182 nan 8.210 nan 0.000 0.437 35 D N 3.094 123.518 120.400 0.040 0.000 2.332 35 D HA 0.471 5.115 4.640 0.007 0.000 0.252 35 D C 0.997 177.313 176.300 0.026 0.000 1.050 35 D CA -0.420 53.609 54.000 0.048 0.000 0.970 35 D CB 1.775 42.636 40.800 0.103 0.000 1.141 35 D HN 0.749 nan 8.370 nan 0.000 0.485 36 A N 0.574 123.407 122.820 0.022 0.000 1.948 36 A HA -0.300 4.024 4.320 0.007 0.000 0.220 36 A C 1.950 179.544 177.584 0.017 0.000 1.177 36 A CA 2.184 54.226 52.037 0.009 0.000 0.636 36 A CB -1.013 17.993 19.000 0.011 0.000 0.815 36 A HN 0.818 nan 8.150 nan 0.000 0.449 37 E N -0.854 119.384 120.200 0.065 0.000 2.058 37 E HA -0.212 4.142 4.350 0.007 0.000 0.194 37 E C 1.874 178.478 176.600 0.006 0.000 0.997 37 E CA 1.451 57.908 56.400 0.096 0.000 0.801 37 E CB -0.194 29.646 29.700 0.232 0.000 0.746 37 E HN 0.464 nan 8.360 nan 0.000 0.450 38 L N 0.709 121.882 121.223 -0.082 0.000 2.156 38 L HA -0.076 4.268 4.340 0.007 0.000 0.208 38 L C 2.166 178.938 176.870 -0.163 0.000 1.095 38 L CA 1.800 56.448 54.840 -0.321 0.000 0.770 38 L CB -0.573 41.230 42.059 -0.425 0.000 0.914 38 L HN 0.101 nan 8.230 nan 0.000 0.439 39 T N -0.265 114.237 114.554 -0.087 0.000 2.788 39 T HA -0.133 4.221 4.350 0.007 0.000 0.268 39 T C 1.971 176.631 174.700 -0.067 0.000 1.044 39 T CA 1.927 63.989 62.100 -0.063 0.000 1.139 39 T CB -0.254 68.585 68.868 -0.049 0.000 0.867 39 T HN 0.316 nan 8.240 nan 0.000 0.454 40 I N 0.596 121.129 120.570 -0.062 0.000 2.353 40 I HA -0.100 4.074 4.170 0.007 0.000 0.248 40 I C 2.400 178.463 176.117 -0.090 0.000 1.119 40 I CA 0.644 61.906 61.300 -0.062 0.000 1.417 40 I CB -0.312 37.667 38.000 -0.035 0.000 1.078 40 I HN 0.096 nan 8.210 nan 0.000 0.421 41 V N 1.150 120.998 119.914 -0.109 0.000 2.270 41 V HA -0.266 3.858 4.120 0.007 0.000 0.245 41 V C 2.402 178.410 176.094 -0.142 0.000 1.043 41 V CA 1.698 63.917 62.300 -0.136 0.000 1.014 41 V CB -0.472 31.250 31.823 -0.167 0.000 0.645 41 V HN 0.343 nan 8.190 nan 0.000 0.447 42 L N -0.080 121.072 121.223 -0.118 0.000 2.079 42 L HA -0.199 4.145 4.340 0.007 0.000 0.210 42 L C 2.695 179.488 176.870 -0.128 0.000 1.081 42 L CA 1.874 56.663 54.840 -0.085 0.000 0.752 42 L CB -0.609 41.454 42.059 0.006 0.000 0.896 42 L HN 0.381 nan 8.230 nan 0.000 0.433 43 S N -0.977 114.648 115.700 -0.126 0.000 2.383 43 S HA -0.150 4.324 4.470 0.007 0.000 0.227 43 S C 2.184 176.699 174.600 -0.142 0.000 1.026 43 S CA 1.589 59.703 58.200 -0.143 0.000 0.981 43 S CB -0.005 63.134 63.200 -0.102 0.000 0.818 43 S HN 0.388 nan 8.310 nan 0.000 0.472 44 S N 1.160 116.777 115.700 -0.139 0.000 2.383 44 S HA 0.082 4.556 4.470 0.007 0.000 0.227 44 S C 1.692 176.197 174.600 -0.158 0.000 1.026 44 S CA 1.074 59.185 58.200 -0.149 0.000 0.981 44 S CB -0.348 62.746 63.200 -0.176 0.000 0.818 44 S HN 0.511 nan 8.310 nan 0.000 0.472 45 I N 1.951 122.415 120.570 -0.176 0.000 2.226 45 I HA -0.197 3.977 4.170 0.007 0.000 0.245 45 I C 2.681 178.782 176.117 -0.026 0.000 1.100 45 I CA 1.413 62.620 61.300 -0.155 0.000 1.374 45 I CB -0.470 37.318 38.000 -0.355 0.000 1.057 45 I HN 0.374 nan 8.210 nan 0.000 0.413 46 S N 0.839 116.469 115.700 -0.116 0.000 2.399 46 S HA -0.161 4.313 4.470 0.007 0.000 0.231 46 S C 2.044 176.679 174.600 0.059 0.000 1.022 46 S CA 0.869 58.971 58.200 -0.163 0.000 0.983 46 S CB -0.296 62.536 63.200 -0.613 0.000 0.803 46 S HN 0.295 nan 8.310 nan 0.000 0.480 47 M N 1.794 121.389 119.600 -0.008 0.000 2.099 47 M HA 0.054 4.538 4.480 0.007 0.000 0.262 47 M C 2.798 179.129 176.300 0.051 0.000 1.067 47 M CA 1.611 56.916 55.300 0.007 0.000 1.124 47 M CB -1.645 30.930 32.600 -0.042 0.000 1.353 47 M HN 0.554 nan 8.290 nan 0.000 0.410 48 A N 0.050 122.896 122.820 0.044 0.000 1.883 48 A HA -0.184 4.140 4.320 0.007 0.000 0.217 48 A C 2.435 180.147 177.584 0.214 0.000 1.186 48 A CA 1.884 53.975 52.037 0.091 0.000 0.624 48 A CB -1.307 17.727 19.000 0.056 0.000 0.822 48 A HN 0.609 nan 8.150 nan 0.000 0.444 49 C N -0.685 118.804 119.300 0.315 0.000 2.419 49 C HA -0.038 4.426 4.460 0.007 0.000 0.281 49 C C 2.616 177.865 174.990 0.431 0.000 1.336 49 C CA 1.127 60.441 59.018 0.493 0.000 1.770 49 C CB -1.117 26.993 27.740 0.617 0.000 1.929 49 C HN 0.591 nan 8.230 nan 0.000 0.509 50 K N 0.398 120.966 120.400 0.279 0.000 2.103 50 K HA -0.130 4.194 4.320 0.007 0.000 0.204 50 K C 2.191 178.841 176.600 0.084 0.000 1.052 50 K CA 1.174 57.547 56.287 0.143 0.000 0.945 50 K CB -0.136 32.378 32.500 0.024 0.000 0.722 50 K HN 0.631 nan 8.250 nan 0.000 0.443 51 Q N 0.312 120.160 119.800 0.080 0.000 2.137 51 Q HA 0.000 4.344 4.340 0.007 0.000 0.198 51 Q C 2.092 178.101 176.000 0.015 0.000 0.960 51 Q CA 0.850 56.675 55.803 0.037 0.000 0.847 51 Q CB 0.057 28.817 28.738 0.036 0.000 0.915 51 Q HN 0.303 nan 8.270 nan 0.000 0.448 52 I N 1.025 121.620 120.570 0.042 0.000 2.315 52 I HA -0.235 3.939 4.170 0.007 0.000 0.248 52 I C 2.431 178.355 176.117 -0.322 0.000 1.117 52 I CA 0.813 62.072 61.300 -0.068 0.000 1.404 52 I CB -0.413 37.621 38.000 0.056 0.000 1.071 52 I HN 0.136 nan 8.210 nan 0.000 0.419 53 A N -0.209 122.457 122.820 -0.257 0.000 1.940 53 A HA -0.242 4.082 4.320 0.007 0.000 0.219 53 A C 2.498 179.997 177.584 -0.141 0.000 1.176 53 A CA 2.321 54.201 52.037 -0.261 0.000 0.631 53 A CB -0.680 18.424 19.000 0.174 0.000 0.814 53 A HN 0.375 nan 8.150 nan 0.000 0.446 54 S N -0.905 114.749 115.700 -0.077 0.000 2.414 54 S HA 0.044 4.518 4.470 0.007 0.000 0.227 54 S C 1.822 176.385 174.600 -0.062 0.000 1.022 54 S CA 0.856 59.026 58.200 -0.051 0.000 0.958 54 S CB -0.412 62.770 63.200 -0.029 0.000 0.797 54 S HN 0.509 nan 8.310 nan 0.000 0.493 55 L N 0.701 121.875 121.223 -0.082 0.000 2.093 55 L HA -0.031 4.313 4.340 0.007 0.000 0.208 55 L C 2.337 179.160 176.870 -0.079 0.000 1.085 55 L CA 0.794 55.594 54.840 -0.066 0.000 0.755 55 L CB -0.605 41.419 42.059 -0.059 0.000 0.904 55 L HN 0.203 nan 8.230 nan 0.000 0.435 56 V N -0.232 119.600 119.914 -0.137 0.000 2.343 56 V HA -0.295 3.829 4.120 0.007 0.000 0.247 56 V C 2.419 178.478 176.094 -0.058 0.000 1.051 56 V CA 1.726 63.954 62.300 -0.119 0.000 1.036 56 V CB -0.550 31.143 31.823 -0.217 0.000 0.654 56 V HN 0.510 nan 8.190 nan 0.000 0.451 57 Q N -0.353 119.416 119.800 -0.051 0.000 2.167 57 Q HA -0.089 4.255 4.340 0.007 0.000 0.202 57 Q C 2.095 178.086 176.000 -0.016 0.000 0.970 57 Q CA 1.104 56.895 55.803 -0.020 0.000 0.855 57 Q CB -0.090 28.641 28.738 -0.013 0.000 0.911 57 Q HN 0.582 nan 8.270 nan 0.000 0.438 58 R N -0.427 120.060 120.500 -0.022 0.000 2.362 58 R HA 0.274 4.618 4.340 0.007 0.000 0.227 58 R C 1.856 178.148 176.300 -0.014 0.000 0.905 58 R CA 0.402 56.492 56.100 -0.016 0.000 1.067 58 R CB 0.252 30.542 30.300 -0.016 0.000 1.078 58 R HN 0.107 nan 8.270 nan 0.000 0.516 59 A N 2.161 124.971 122.820 -0.017 0.000 1.940 59 A HA -0.293 4.031 4.320 0.007 0.000 0.221 59 A C 1.652 179.232 177.584 -0.006 0.000 1.190 59 A CA 1.845 53.874 52.037 -0.013 0.000 0.647 59 A CB -0.414 18.577 19.000 -0.015 0.000 0.821 59 A HN 0.261 nan 8.150 nan 0.000 0.457 60 N N 0.053 118.751 118.700 -0.004 0.000 2.058 60 N HA -0.116 4.628 4.740 0.007 0.000 0.191 60 N C 1.689 177.198 175.510 -0.002 0.000 1.037 60 N CA 1.801 54.851 53.050 -0.001 0.000 0.848 60 N CB -0.539 37.948 38.487 0.000 0.000 1.021 60 N HN 0.614 nan 8.380 nan 0.000 0.422 61 I N 0.812 121.380 120.570 -0.003 0.000 2.226 61 I HA -0.208 3.966 4.170 0.007 0.000 0.245 61 I C 2.096 178.211 176.117 -0.003 0.000 1.100 61 I CA 0.785 62.084 61.300 -0.003 0.000 1.374 61 I CB -0.304 37.693 38.000 -0.004 0.000 1.057 61 I HN 0.009 nan 8.210 nan 0.000 0.413 62 S N 1.067 116.764 115.700 -0.004 0.000 2.374 62 S HA -0.172 4.302 4.470 0.007 0.000 0.227 62 S C 1.701 176.300 174.600 -0.002 0.000 1.037 62 S CA 1.454 59.651 58.200 -0.004 0.000 1.024 62 S CB -0.419 62.777 63.200 -0.006 0.000 0.861 62 S HN 0.469 nan 8.310 nan 0.000 0.456 63 N N 1.219 119.918 118.700 -0.001 0.000 2.459 63 N HA 0.095 4.839 4.740 0.007 0.000 0.181 63 N C 1.466 176.976 175.510 0.001 0.000 1.046 63 N CA 0.413 53.464 53.050 0.000 0.000 0.904 63 N CB -0.339 38.149 38.487 0.001 0.000 0.964 63 N HN 0.375 nan 8.380 nan 0.000 0.444 64 L N 0.849 122.072 121.223 0.000 0.000 1.971 64 L HA -0.037 4.307 4.340 0.007 0.000 0.208 64 L C 1.834 178.704 176.870 0.001 0.000 1.083 64 L CA 1.244 56.084 54.840 0.001 0.000 0.753 64 L CB -1.507 40.552 42.059 0.000 0.000 0.893 64 L HN 0.174 nan 8.230 nan 0.000 0.436 76 E N -0.742 119.463 120.200 0.008 0.000 2.494 76 E HA 0.277 4.631 4.350 0.007 0.000 0.193 76 E C 1.556 178.160 176.600 0.007 0.000 1.074 76 E CA 1.448 57.852 56.400 0.007 0.000 0.867 76 E CB -1.007 28.697 29.700 0.006 0.000 0.924 76 E HN 0.891 nan 8.360 nan 0.000 0.502 77 D N 0.200 120.604 120.400 0.007 0.000 2.254 77 D HA -0.298 4.346 4.640 0.007 0.000 0.201 77 D C 1.964 178.267 176.300 0.005 0.000 0.998 77 D CA 1.725 55.729 54.000 0.006 0.000 0.885 77 D CB -0.434 40.370 40.800 0.006 0.000 0.915 77 D HN 0.561 nan 8.370 nan 0.000 0.460 78 Q N -0.895 118.909 119.800 0.006 0.000 2.376 78 Q HA 0.113 4.457 4.340 0.007 0.000 0.206 78 Q C 2.148 178.150 176.000 0.004 0.000 0.921 78 Q CA 0.670 56.477 55.803 0.006 0.000 0.911 78 Q CB 0.152 28.895 28.738 0.009 0.000 1.032 78 Q HN 0.483 nan 8.270 nan 0.000 0.510 79 K N -0.132 120.271 120.400 0.004 0.000 2.097 79 K HA -0.131 4.193 4.320 0.007 0.000 0.205 79 K C 2.313 178.916 176.600 0.005 0.000 1.050 79 K CA 1.557 57.845 56.287 0.002 0.000 0.938 79 K CB -0.007 32.494 32.500 0.001 0.000 0.718 79 K HN 0.173 nan 8.250 nan 0.000 0.442 80 K N 0.995 121.399 120.400 0.006 0.000 2.002 80 K HA -0.127 4.197 4.320 0.007 0.000 0.209 80 K C 1.892 178.499 176.600 0.012 0.000 1.048 80 K CA 1.492 57.784 56.287 0.009 0.000 0.930 80 K CB -1.089 31.416 32.500 0.007 0.000 0.714 80 K HN 0.064 nan 8.250 nan 0.000 0.438 81 L N 1.922 123.150 121.223 0.008 0.000 2.081 81 L HA -0.212 4.132 4.340 0.007 0.000 0.212 81 L C 1.750 178.631 176.870 0.018 0.000 1.080 81 L CA 2.162 57.007 54.840 0.008 0.000 0.754 81 L CB -0.501 41.557 42.059 -0.001 0.000 0.893 81 L HN 0.497 nan 8.230 nan 0.000 0.433 82 D N -1.035 119.374 120.400 0.014 0.000 2.104 82 D HA -0.176 4.468 4.640 0.007 0.000 0.194 82 D C 2.310 178.632 176.300 0.037 0.000 0.994 82 D CA 1.766 55.776 54.000 0.017 0.000 0.830 82 D CB -0.393 40.407 40.800 0.000 0.000 0.959 82 D HN 0.264 nan 8.370 nan 0.000 0.452 83 V N 1.447 121.380 119.914 0.032 0.000 2.255 83 V HA -0.239 3.885 4.120 0.007 0.000 0.247 83 V C 2.613 178.741 176.094 0.058 0.000 1.051 83 V CA 1.299 63.624 62.300 0.042 0.000 1.018 83 V CB -0.526 31.315 31.823 0.029 0.000 0.641 83 V HN 0.171 nan 8.190 nan 0.000 0.445 84 I N 0.318 120.916 120.570 0.047 0.000 2.194 84 I HA -0.262 3.912 4.170 0.007 0.000 0.246 84 I C 2.564 178.728 176.117 0.077 0.000 1.093 84 I CA 1.795 63.125 61.300 0.049 0.000 1.355 84 I CB -0.524 37.495 38.000 0.031 0.000 1.046 84 I HN 0.251 nan 8.210 nan 0.000 0.413 85 S N 0.681 116.436 115.700 0.093 0.000 2.382 85 S HA -0.142 4.332 4.470 0.007 0.000 0.228 85 S C 1.759 176.504 174.600 0.242 0.000 1.027 85 S CA 1.212 59.505 58.200 0.155 0.000 0.991 85 S CB -0.350 62.940 63.200 0.149 0.000 0.823 85 S HN 0.445 nan 8.310 nan 0.000 0.469 86 N N 1.263 120.088 118.700 0.208 0.000 2.270 86 N HA -0.030 4.714 4.740 0.007 0.000 0.181 86 N C 1.615 177.264 175.510 0.230 0.000 1.016 86 N CA 0.794 53.998 53.050 0.258 0.000 0.870 86 N CB -0.207 38.388 38.487 0.180 0.000 0.979 86 N HN 0.556 nan 8.380 nan 0.000 0.431 87 E N 0.066 120.353 120.200 0.144 0.000 2.072 87 E HA -0.066 4.288 4.350 0.007 0.000 0.191 87 E C 1.874 178.521 176.600 0.078 0.000 0.985 87 E CA 0.673 57.130 56.400 0.095 0.000 0.801 87 E CB 0.113 29.850 29.700 0.062 0.000 0.750 87 E HN 0.055 nan 8.360 nan 0.000 0.452 88 V N 1.208 121.179 119.914 0.095 0.000 2.343 88 V HA -0.251 3.873 4.120 0.007 0.000 0.247 88 V C 2.019 178.144 176.094 0.051 0.000 1.051 88 V CA 1.747 64.088 62.300 0.067 0.000 1.036 88 V CB -0.503 31.374 31.823 0.089 0.000 0.654 88 V HN 0.252 nan 8.190 nan 0.000 0.451 89 F N 1.336 121.241 119.950 -0.074 0.000 2.134 89 F HA -0.186 4.345 4.527 0.006 0.000 0.299 89 F C 2.549 178.241 175.800 -0.181 0.000 1.097 89 F CA 1.957 59.814 58.000 -0.239 0.000 1.264 89 F CB -0.412 38.342 39.000 -0.409 0.000 1.001 89 F HN 0.080 nan 8.300 nan 0.000 0.479 90 S N 0.781 116.411 115.700 -0.118 0.000 2.368 90 S HA -0.196 4.278 4.470 0.007 0.000 0.225 90 S C 1.679 176.153 174.600 -0.210 0.000 1.030 90 S CA 1.395 59.476 58.200 -0.198 0.000 0.999 90 S CB -0.495 62.696 63.200 -0.015 0.000 0.844 90 S HN 0.474 nan 8.310 nan 0.000 0.459 91 N N 1.177 119.799 118.700 -0.129 0.000 2.142 91 N HA -0.037 4.707 4.740 0.007 0.000 0.186 91 N C 1.678 177.106 175.510 -0.136 0.000 1.023 91 N CA 1.044 54.035 53.050 -0.099 0.000 0.852 91 N CB -0.847 37.609 38.487 -0.053 0.000 0.998 91 N HN 0.392 nan 8.380 nan 0.000 0.424 92 C N 0.062 119.250 119.300 -0.187 0.000 2.448 92 C HA 0.106 4.569 4.460 0.007 0.000 0.280 92 C C 1.890 176.724 174.990 -0.260 0.000 1.398 92 C CA 0.068 58.968 59.018 -0.197 0.000 1.774 92 C CB -1.071 26.558 27.740 -0.186 0.000 1.888 92 C HN 0.272 nan 8.230 nan 0.000 0.519 93 L N 0.012 121.009 121.223 -0.377 0.000 2.818 93 L HA 0.252 4.596 4.340 0.007 0.000 0.243 93 L C 2.168 178.891 176.870 -0.245 0.000 1.185 93 L CA 0.377 54.993 54.840 -0.373 0.000 0.988 93 L CB -0.683 41.005 42.059 -0.619 0.000 1.292 93 L HN 0.179 nan 8.230 nan 0.000 0.519 94 R N 0.028 120.433 120.500 -0.159 0.000 2.081 94 R HA -0.169 4.175 4.340 0.007 0.000 0.235 94 R C 2.304 178.637 176.300 0.055 0.000 1.131 94 R CA 1.807 57.878 56.100 -0.049 0.000 0.960 94 R CB 0.024 30.305 30.300 -0.032 0.000 0.856 94 R HN 0.519 nan 8.270 nan 0.000 0.436 95 S N -1.135 114.575 115.700 0.017 0.000 2.474 95 S HA -0.006 4.468 4.470 0.007 0.000 0.235 95 S C 1.613 176.290 174.600 0.129 0.000 0.997 95 S CA 1.232 59.475 58.200 0.072 0.000 0.949 95 S CB 0.345 63.550 63.200 0.009 0.000 0.766 95 S HN 0.194 nan 8.310 nan 0.000 0.517 96 S N 0.235 115.947 115.700 0.020 0.000 2.514 96 S HA 0.607 5.081 4.470 0.007 0.000 0.223 96 S C 0.806 175.232 174.600 -0.291 0.000 1.046 96 S CA 0.097 58.282 58.200 -0.026 0.000 0.914 96 S CB 0.798 63.948 63.200 -0.084 0.000 0.807 96 S HN 0.888 nan 8.310 nan 0.000 0.497 97 G N 0.338 108.782 108.800 -0.594 0.000 2.356 97 G HA2 0.518 4.482 3.960 0.007 0.000 0.294 97 G HA3 0.518 4.482 3.960 0.007 0.000 0.294 97 G C -1.263 173.222 174.900 -0.690 0.000 1.423 97 G CA -0.525 43.840 45.100 -1.225 0.000 0.806 97 G HN 0.367 nan 8.290 nan 0.000 0.527 98 R N -1.196 118.972 120.500 -0.553 0.000 2.531 98 R HA 0.894 5.238 4.340 0.007 0.000 0.273 98 R C 0.441 176.672 176.300 -0.116 0.000 1.070 98 R CA 0.285 56.276 56.100 -0.181 0.000 1.112 98 R CB 1.101 31.376 30.300 -0.041 0.000 1.049 98 R HN 1.998 nan 8.270 nan 0.000 0.508 99 T N 0.023 114.550 114.554 -0.045 0.000 2.881 99 T HA 0.634 4.988 4.350 0.007 0.000 0.291 99 T C 0.344 175.080 174.700 0.060 0.000 0.990 99 T CA 0.160 62.275 62.100 0.024 0.000 0.976 99 T CB 1.066 69.960 68.868 0.043 0.000 0.970 99 T HN 1.097 nan 8.240 nan 0.000 0.438 100 G N 2.899 111.742 108.800 0.072 0.000 2.568 100 G HA2 0.786 4.750 3.960 0.007 0.000 0.293 100 G HA3 0.786 4.750 3.960 0.007 0.000 0.293 100 G C -0.910 174.035 174.900 0.076 0.000 1.347 100 G CA -0.983 44.155 45.100 0.064 0.000 1.039 100 G HN 0.865 nan 8.290 nan 0.000 0.523 101 I N -0.214 120.389 120.570 0.054 0.000 2.607 101 I HA 0.290 4.464 4.170 0.007 0.000 0.290 101 I C -0.841 175.287 176.117 0.019 0.000 1.129 101 I CA -0.492 60.833 61.300 0.041 0.000 1.042 101 I CB 2.678 40.705 38.000 0.045 0.000 1.242 101 I HN 0.201 nan 8.210 nan 0.000 0.421 102 I N 5.639 126.201 120.570 -0.013 0.000 2.287 102 I HA 0.354 4.528 4.170 0.007 0.000 0.290 102 I C 0.835 176.954 176.117 0.003 0.000 1.069 102 I CA -0.321 60.969 61.300 -0.016 0.000 1.237 102 I CB 1.099 39.042 38.000 -0.093 0.000 1.418 102 I HN 0.637 nan 8.210 nan 0.000 0.481 103 A N 4.711 127.552 122.820 0.035 0.000 2.547 103 A HA 0.155 4.479 4.320 0.007 0.000 0.233 103 A C 0.624 178.218 177.584 0.016 0.000 1.067 103 A CA -0.011 52.040 52.037 0.023 0.000 0.763 103 A CB 0.087 19.100 19.000 0.021 0.000 1.007 103 A HN 0.679 nan 8.150 nan 0.000 0.506 104 S N 0.758 116.438 115.700 -0.034 0.000 2.515 104 S HA 0.033 4.507 4.470 0.007 0.000 0.285 104 S C 1.261 175.762 174.600 -0.164 0.000 1.265 104 S CA 0.387 58.532 58.200 -0.091 0.000 1.079 104 S CB 0.858 64.018 63.200 -0.066 0.000 0.877 104 S HN 0.882 nan 8.310 nan 0.000 0.493 105 E N 3.388 123.365 120.200 -0.372 0.000 2.015 105 E HA -0.147 4.207 4.350 0.007 0.000 0.191 105 E C 1.450 177.937 176.600 -0.188 0.000 0.991 105 E CA 1.568 57.730 56.400 -0.398 0.000 0.802 105 E CB 0.024 29.289 29.700 -0.724 0.000 0.759 105 E HN 0.803 nan 8.360 nan 0.000 0.447 106 E N -0.272 119.834 120.200 -0.156 0.000 3.980 106 E HA 0.315 4.669 4.350 0.007 0.000 0.275 106 E C 1.297 177.861 176.600 -0.059 0.000 0.939 106 E CA 0.366 56.717 56.400 -0.081 0.000 1.170 106 E CB -0.805 28.859 29.700 -0.060 0.000 2.606 106 E HN 0.244 nan 8.360 nan 0.000 0.510 107 E N 1.750 121.925 120.200 -0.041 0.000 2.370 107 E HA 0.264 4.618 4.350 0.007 0.000 0.194 107 E C -0.193 176.389 176.600 -0.030 0.000 1.057 107 E CA 0.026 56.412 56.400 -0.025 0.000 1.011 107 E CB -0.598 29.099 29.700 -0.004 0.000 1.132 107 E HN 0.415 nan 8.360 nan 0.000 0.450 108 D N -0.484 119.885 120.400 -0.051 0.000 2.383 108 D HA 0.310 4.954 4.640 0.007 0.000 0.248 108 D C 0.254 176.526 176.300 -0.047 0.000 1.170 108 D CA -0.377 53.594 54.000 -0.049 0.000 0.977 108 D CB 1.864 42.628 40.800 -0.061 0.000 1.120 108 D HN 0.136 nan 8.370 nan 0.000 0.481 109 V N 2.534 122.418 119.914 -0.050 0.000 2.498 109 V HA 0.215 4.339 4.120 0.007 0.000 0.279 109 V C -1.939 174.108 176.094 -0.077 0.000 1.048 109 V CA -1.387 60.879 62.300 -0.057 0.000 0.967 109 V CB 1.100 32.882 31.823 -0.069 0.000 0.988 109 V HN 0.427 nan 8.190 nan 0.000 0.473 110 P HA 0.140 nan 4.420 nan 0.000 0.271 110 P C -0.659 176.579 177.300 -0.103 0.000 1.220 110 P CA 0.068 63.128 63.100 -0.066 0.000 0.768 110 P CB 1.081 32.765 31.700 -0.026 0.000 0.848 111 V N 3.539 123.351 119.914 -0.170 0.000 2.439 111 V HA 0.450 4.574 4.120 0.007 0.000 0.282 111 V C 0.758 176.799 176.094 -0.089 0.000 1.039 111 V CA -0.606 61.565 62.300 -0.216 0.000 0.913 111 V CB 1.086 32.597 31.823 -0.520 0.000 0.983 111 V HN 0.699 nan 8.190 nan 0.000 0.460 112 A N 5.212 128.028 122.820 -0.008 0.000 2.260 112 A HA 0.737 5.061 4.320 0.007 0.000 0.308 112 A C -0.560 177.115 177.584 0.152 0.000 1.254 112 A CA -0.411 51.688 52.037 0.102 0.000 0.874 112 A CB 0.811 19.910 19.000 0.164 0.000 1.153 112 A HN 0.672 nan 8.150 nan 0.000 0.527 113 V N 3.441 123.462 119.914 0.178 0.000 2.384 113 V HA 0.367 4.491 4.120 0.007 0.000 0.287 113 V C 0.029 176.256 176.094 0.221 0.000 1.020 113 V CA -0.624 61.797 62.300 0.202 0.000 0.850 113 V CB 1.434 33.337 31.823 0.133 0.000 0.987 113 V HN 0.932 nan 8.190 nan 0.000 0.436 114 E N 4.268 124.628 120.200 0.266 0.000 2.166 114 E HA 0.355 4.709 4.350 0.007 0.000 0.275 114 E C -0.980 175.667 176.600 0.079 0.000 0.941 114 E CA -0.438 56.043 56.400 0.135 0.000 0.784 114 E CB 1.869 31.617 29.700 0.079 0.000 1.115 114 E HN 0.820 nan 8.360 nan 0.000 0.399 115 E N 3.049 123.247 120.200 -0.005 0.000 2.155 115 E HA 0.262 4.616 4.350 0.007 0.000 0.264 115 E C -0.923 175.612 176.600 -0.109 0.000 0.886 115 E CA -0.557 55.837 56.400 -0.010 0.000 0.752 115 E CB 1.110 30.810 29.700 -0.000 0.000 1.133 115 E HN 0.363 nan 8.360 nan 0.000 0.414 116 S N 3.116 118.787 115.700 -0.048 0.000 2.563 116 S HA -0.042 4.432 4.470 0.007 0.000 0.284 116 S C 0.509 175.059 174.600 -0.084 0.000 1.331 116 S CA -0.142 58.007 58.200 -0.084 0.000 1.047 116 S CB 0.196 63.440 63.200 0.073 0.000 0.859 116 S HN 0.499 nan 8.310 nan 0.000 0.514 117 Y N 1.594 121.910 120.300 0.026 0.000 2.333 117 Y HA -0.147 4.407 4.550 0.006 0.000 0.290 117 Y C 2.780 178.684 175.900 0.007 0.000 1.144 117 Y CA 1.150 59.257 58.100 0.012 0.000 1.228 117 Y CB -0.735 37.728 38.460 0.005 0.000 0.985 117 Y HN 0.772 nan 8.280 nan 0.000 0.542 118 S N -1.375 114.414 115.700 0.148 0.000 2.436 118 S HA 0.138 4.612 4.470 0.007 0.000 0.228 118 S C 1.984 176.594 174.600 0.016 0.000 1.014 118 S CA 0.606 58.848 58.200 0.070 0.000 0.950 118 S CB -0.499 62.730 63.200 0.048 0.000 0.784 118 S HN 0.603 nan 8.310 nan 0.000 0.504 119 G N 1.613 110.417 108.800 0.007 0.000 2.143 119 G HA2 -0.251 3.713 3.960 0.007 0.000 0.248 119 G HA3 -0.251 3.713 3.960 0.007 0.000 0.248 119 G C 0.629 175.476 174.900 -0.087 0.000 0.991 119 G CA 0.349 45.437 45.100 -0.019 0.000 0.689 119 G HN 0.515 nan 8.290 nan 0.000 0.522 120 N N -0.837 117.755 118.700 -0.180 0.000 2.395 120 N HA 0.140 4.884 4.740 0.007 0.000 0.175 120 N C 0.274 175.395 175.510 -0.647 0.000 1.029 120 N CA 0.922 53.690 53.050 -0.471 0.000 0.897 120 N CB 0.215 38.276 38.487 -0.709 0.000 0.991 120 N HN 0.594 nan 8.380 nan 0.000 0.441 121 Y N -0.220 120.106 120.300 0.043 0.000 2.512 121 Y HA 0.569 5.123 4.550 0.007 0.000 0.348 121 Y C -0.304 175.636 175.900 0.067 0.000 0.990 121 Y CA -0.887 57.248 58.100 0.059 0.000 1.033 121 Y CB 2.290 40.778 38.460 0.047 0.000 1.259 121 Y HN -0.306 nan 8.280 nan 0.000 0.461 122 I N 3.096 123.844 120.570 0.297 0.000 2.533 122 I HA 0.467 4.641 4.170 0.007 0.000 0.290 122 I C -1.314 174.987 176.117 0.306 0.000 1.056 122 I CA -1.078 60.371 61.300 0.247 0.000 1.057 122 I CB 2.118 40.254 38.000 0.227 0.000 1.240 122 I HN 0.254 nan 8.210 nan 0.000 0.423 123 V N 6.796 126.880 119.914 0.283 0.000 2.407 123 V HA 0.325 4.449 4.120 0.007 0.000 0.291 123 V C -0.133 176.180 176.094 0.366 0.000 1.018 123 V CA -0.682 61.817 62.300 0.332 0.000 0.842 123 V CB 2.010 34.028 31.823 0.326 0.000 0.996 123 V HN 0.389 nan 8.190 nan 0.000 0.426 124 V N 6.053 126.200 119.914 0.387 0.000 2.364 124 V HA 0.421 4.545 4.120 0.007 0.000 0.272 124 V C -0.518 175.763 176.094 0.313 0.000 1.036 124 V CA -0.345 62.160 62.300 0.342 0.000 0.880 124 V CB 1.097 33.173 31.823 0.422 0.000 0.991 124 V HN 0.688 nan 8.190 nan 0.000 0.460 125 F N 4.012 123.930 119.950 -0.053 0.000 2.467 125 F HA 0.537 5.067 4.527 0.006 0.000 0.336 125 F C -0.137 175.542 175.800 -0.202 0.000 1.123 125 F CA -0.779 57.075 58.000 -0.243 0.000 0.964 125 F CB 1.534 39.925 39.000 -1.014 0.000 1.136 125 F HN 0.432 nan 8.300 nan 0.000 0.447 126 D N 8.790 128.813 120.400 -0.628 0.000 2.454 126 D HA 0.258 4.902 4.640 0.007 0.000 0.225 126 D C -1.693 174.091 176.300 -0.861 0.000 1.081 126 D CA -2.227 51.465 54.000 -0.512 0.000 0.864 126 D CB 1.933 42.567 40.800 -0.277 0.000 1.040 126 D HN 0.253 nan 8.370 nan 0.000 0.517 127 P HA -0.146 nan 4.420 nan 0.000 0.214 127 P C 0.358 177.554 177.300 -0.172 0.000 1.169 127 P CA 1.034 63.897 63.100 -0.395 0.000 0.908 127 P CB 0.775 32.450 31.700 -0.043 0.000 0.791 128 L N -0.693 120.463 121.223 -0.111 0.000 2.333 128 L HA 0.272 4.616 4.340 0.007 0.000 0.263 128 L C 1.175 178.005 176.870 -0.067 0.000 1.014 128 L CA -0.717 54.110 54.840 -0.021 0.000 0.820 128 L CB 1.910 43.975 42.059 0.010 0.000 1.352 128 L HN -0.156 nan 8.230 nan 0.000 0.421 129 D N -0.635 119.738 120.400 -0.045 0.000 2.349 129 D HA 0.149 4.793 4.640 0.007 0.000 0.224 129 D C 0.393 176.662 176.300 -0.052 0.000 1.029 129 D CA 0.292 54.247 54.000 -0.075 0.000 0.879 129 D CB 0.578 41.319 40.800 -0.099 0.000 0.906 129 D HN 0.541 nan 8.370 nan 0.000 0.528 130 G N -1.246 107.537 108.800 -0.028 0.000 2.623 130 G HA2 0.386 4.350 3.960 0.007 0.000 0.290 130 G HA3 0.386 4.350 3.960 0.007 0.000 0.290 130 G C -0.052 174.844 174.900 -0.006 0.000 1.437 130 G CA -0.173 44.919 45.100 -0.013 0.000 0.798 130 G HN 0.056 nan 8.290 nan 0.000 0.488 131 S N -1.494 114.206 115.700 0.000 0.000 2.539 131 S HA 0.357 4.831 4.470 0.007 0.000 0.221 131 S C 1.010 175.617 174.600 0.012 0.000 0.987 131 S CA 0.605 58.807 58.200 0.002 0.000 0.929 131 S CB 0.429 63.627 63.200 -0.003 0.000 0.832 131 S HN 0.939 nan 8.310 nan 0.000 0.492 132 S N 1.350 117.062 115.700 0.020 0.000 2.525 132 S HA 0.399 4.873 4.470 0.007 0.000 0.278 132 S C 0.671 175.285 174.600 0.024 0.000 1.234 132 S CA -0.631 57.586 58.200 0.027 0.000 1.058 132 S CB 0.592 63.817 63.200 0.042 0.000 0.983 132 S HN 0.302 nan 8.310 nan 0.000 0.495 133 N N 3.067 121.781 118.700 0.023 0.000 2.300 133 N HA -0.011 4.733 4.740 0.007 0.000 0.179 133 N C 1.476 177.001 175.510 0.024 0.000 1.016 133 N CA 0.619 53.681 53.050 0.021 0.000 0.876 133 N CB -0.553 37.944 38.487 0.018 0.000 0.979 133 N HN 0.609 nan 8.380 nan 0.000 0.432 134 L N 1.101 122.342 121.223 0.030 0.000 2.046 134 L HA -0.088 4.256 4.340 0.007 0.000 0.208 134 L C 0.914 177.804 176.870 0.034 0.000 1.077 134 L CA 1.851 56.712 54.840 0.035 0.000 0.747 134 L CB -0.377 41.709 42.059 0.045 0.000 0.896 134 L HN -0.027 nan 8.230 nan 0.000 0.432 135 D N -0.225 120.196 120.400 0.036 0.000 2.317 135 D HA 0.053 4.697 4.640 0.007 0.000 0.211 135 D C 1.624 177.930 176.300 0.010 0.000 0.966 135 D CA 1.106 55.120 54.000 0.024 0.000 0.876 135 D CB 0.072 40.894 40.800 0.037 0.000 0.927 135 D HN 0.475 nan 8.370 nan 0.000 0.519 136 A N 0.035 122.866 122.820 0.018 0.000 2.460 136 A HA 0.542 4.866 4.320 0.007 0.000 0.258 136 A C 1.924 179.521 177.584 0.022 0.000 1.300 136 A CA 0.474 52.523 52.037 0.021 0.000 0.913 136 A CB 0.013 19.027 19.000 0.024 0.000 1.031 136 A HN 0.095 nan 8.150 nan 0.000 0.512 137 A N -0.002 122.830 122.820 0.019 0.000 1.908 137 A HA -0.031 4.293 4.320 0.007 0.000 0.218 137 A C 1.937 179.533 177.584 0.021 0.000 1.181 137 A CA 2.437 54.486 52.037 0.019 0.000 0.627 137 A CB -0.505 18.507 19.000 0.019 0.000 0.818 137 A HN 1.250 nan 8.150 nan 0.000 0.445 138 V N -4.363 115.563 119.914 0.021 0.000 3.539 138 V HA 0.402 4.526 4.120 0.007 0.000 0.262 138 V C 0.501 176.617 176.094 0.037 0.000 1.381 138 V CA 0.812 63.127 62.300 0.026 0.000 1.060 138 V CB -0.475 31.360 31.823 0.020 0.000 0.842 138 V HN 0.959 nan 8.190 nan 0.000 0.445 139 S N -1.164 114.557 115.700 0.035 0.000 2.588 139 S HA 0.768 5.242 4.470 0.007 0.000 0.269 139 S C -0.666 173.964 174.600 0.050 0.000 1.157 139 S CA 0.354 58.584 58.200 0.050 0.000 0.824 139 S CB 2.309 65.524 63.200 0.026 0.000 1.126 139 S HN 0.773 nan 8.310 nan 0.000 0.464 140 T N -0.540 114.070 114.554 0.092 0.000 2.653 140 T HA 0.840 5.194 4.350 0.007 0.000 0.306 140 T C -0.616 174.159 174.700 0.125 0.000 1.426 140 T CA 0.145 62.302 62.100 0.095 0.000 1.008 140 T CB 0.841 69.779 68.868 0.118 0.000 1.692 140 T HN 2.235 nan 8.240 nan 0.000 0.483 141 G N 0.470 109.340 108.800 0.115 0.000 2.368 141 G HA2 0.517 4.481 3.960 0.007 0.000 0.293 141 G HA3 0.517 4.481 3.960 0.007 0.000 0.293 141 G C -1.563 173.345 174.900 0.013 0.000 1.467 141 G CA -0.366 44.720 45.100 -0.024 0.000 0.804 141 G HN 0.781 nan 8.290 nan 0.000 0.535 142 S N -0.727 114.961 115.700 -0.020 0.000 2.549 142 S HA 0.789 5.263 4.470 0.007 0.000 0.297 142 S C -0.295 174.248 174.600 -0.094 0.000 1.115 142 S CA -0.442 57.707 58.200 -0.084 0.000 1.059 142 S CB 1.288 64.523 63.200 0.058 0.000 1.046 142 S HN 0.533 nan 8.310 nan 0.000 0.506 143 I N 3.092 123.532 120.570 -0.217 0.000 2.498 143 I HA 0.575 4.749 4.170 0.007 0.000 0.290 143 I C -1.110 174.968 176.117 -0.065 0.000 1.032 143 I CA -0.804 60.403 61.300 -0.155 0.000 1.073 143 I CB 1.521 39.407 38.000 -0.189 0.000 1.251 143 I HN 0.679 nan 8.210 nan 0.000 0.426 144 F N 3.043 122.984 119.950 -0.015 0.000 2.599 144 F HA 0.988 5.518 4.527 0.006 0.000 0.311 144 F C -0.301 175.535 175.800 0.060 0.000 1.076 144 F CA -0.917 57.135 58.000 0.087 0.000 0.937 144 F CB 1.731 40.899 39.000 0.280 0.000 1.282 144 F HN 0.422 nan 8.300 nan 0.000 0.460 145 G N 1.653 110.599 108.800 0.243 0.000 2.620 145 G HA2 0.691 4.655 3.960 0.007 0.000 0.301 145 G HA3 0.691 4.655 3.960 0.007 0.000 0.301 145 G C -2.013 172.893 174.900 0.010 0.000 1.347 145 G CA -1.023 44.080 45.100 0.006 0.000 0.971 145 G HN 0.803 nan 8.290 nan 0.000 0.488 146 I N 1.224 121.689 120.570 -0.176 0.000 2.418 146 I HA 0.369 4.543 4.170 0.007 0.000 0.287 146 I C -1.037 174.932 176.117 -0.246 0.000 1.008 146 I CA -0.741 60.522 61.300 -0.063 0.000 1.104 146 I CB 1.665 39.701 38.000 0.060 0.000 1.264 146 I HN 0.392 nan 8.210 nan 0.000 0.438 147 Y N 2.962 123.351 120.300 0.147 0.000 2.528 147 Y HA 0.429 4.983 4.550 0.007 0.000 0.335 147 Y C 0.646 176.634 175.900 0.147 0.000 1.093 147 Y CA -0.867 57.296 58.100 0.105 0.000 1.134 147 Y CB 1.869 40.363 38.460 0.056 0.000 1.253 147 Y HN 0.380 nan 8.280 nan 0.000 0.478 148 S N 4.507 120.356 115.700 0.250 0.000 2.475 148 S HA 0.341 4.815 4.470 0.007 0.000 0.249 148 S C -2.657 171.991 174.600 0.080 0.000 1.298 148 S CA -1.838 56.440 58.200 0.130 0.000 1.125 148 S CB -0.317 62.941 63.200 0.096 0.000 1.054 148 S HN 0.322 nan 8.310 nan 0.000 0.484 149 P HA 0.176 nan 4.420 nan 0.000 0.266 149 P C 0.601 177.902 177.300 0.002 0.000 1.195 149 P CA 0.295 63.411 63.100 0.027 0.000 0.768 149 P CB 0.422 32.134 31.700 0.020 0.000 0.838 150 N N 0.883 119.583 118.700 -0.000 0.000 2.454 150 N HA 0.068 4.812 4.740 0.007 0.000 0.177 150 N C 1.099 176.604 175.510 -0.009 0.000 1.049 150 N CA 1.166 54.213 53.050 -0.006 0.000 0.887 150 N CB -0.596 37.890 38.487 -0.002 0.000 1.095 150 N HN 0.630 nan 8.380 nan 0.000 0.446 151 D N -0.241 120.154 120.400 -0.010 0.000 2.231 151 D HA 0.569 5.213 4.640 0.007 0.000 0.287 151 D C 0.954 177.250 176.300 -0.008 0.000 1.160 151 D CA 0.737 54.731 54.000 -0.010 0.000 1.089 151 D CB -0.946 39.847 40.800 -0.012 0.000 1.158 151 D HN 0.807 nan 8.370 nan 0.000 0.494 152 E N -2.337 117.859 120.200 -0.006 0.000 2.849 152 E HA 0.656 5.010 4.350 0.007 0.000 0.257 152 E C 0.440 177.041 176.600 0.001 0.000 1.306 152 E CA 0.242 56.641 56.400 -0.002 0.000 1.058 152 E CB -0.041 29.658 29.700 -0.001 0.000 1.249 152 E HN 1.313 nan 8.360 nan 0.000 0.638 153 S N -2.316 113.387 115.700 0.006 0.000 2.806 153 S HA 0.975 5.449 4.470 0.007 0.000 0.315 153 S C -0.052 174.556 174.600 0.013 0.000 1.127 153 S CA -0.051 58.156 58.200 0.012 0.000 0.918 153 S CB 0.467 63.677 63.200 0.017 0.000 1.240 153 S HN 2.151 nan 8.310 nan 0.000 0.552 154 L N -1.448 119.786 121.223 0.019 0.000 2.469 154 L HA 1.064 5.408 4.340 0.007 0.000 0.256 154 L C -1.765 175.120 176.870 0.026 0.000 1.006 154 L CA -0.709 54.143 54.840 0.020 0.000 0.832 154 L CB 0.078 42.148 42.059 0.019 0.000 1.421 154 L HN 1.171 nan 8.230 nan 0.000 0.410 155 P HA 0.809 nan 4.420 nan 0.000 0.348 155 P C -0.073 177.247 177.300 0.032 0.000 1.286 155 P CA 0.960 64.079 63.100 0.031 0.000 0.781 155 P CB 0.486 32.203 31.700 0.028 0.000 1.688 165 T N 2.757 117.329 114.554 0.031 0.000 2.656 165 T HA -0.014 4.340 4.350 0.007 0.000 0.263 165 T C 0.388 175.106 174.700 0.029 0.000 1.017 165 T CA 0.456 62.574 62.100 0.029 0.000 1.216 165 T CB -0.124 68.759 68.868 0.026 0.000 0.989 165 T HN 0.137 nan 8.240 nan 0.000 0.507 166 L N 3.424 124.665 121.223 0.030 0.000 2.410 166 L HA 0.328 4.672 4.340 0.007 0.000 0.273 166 L C 1.500 178.387 176.870 0.029 0.000 1.152 166 L CA -0.546 54.311 54.840 0.029 0.000 0.855 166 L CB 0.175 42.251 42.059 0.028 0.000 1.129 166 L HN 0.707 nan 8.230 nan 0.000 0.463 167 G N 1.678 110.493 108.800 0.025 0.000 2.636 167 G HA2 0.129 4.093 3.960 0.007 0.000 0.246 167 G HA3 0.129 4.093 3.960 0.007 0.000 0.246 167 G C 0.896 175.810 174.900 0.024 0.000 1.216 167 G CA -0.350 44.765 45.100 0.024 0.000 0.854 167 G HN 0.723 nan 8.290 nan 0.000 0.572 168 T N 0.998 115.567 114.554 0.025 0.000 2.665 168 T HA -0.163 4.191 4.350 0.007 0.000 0.268 168 T C 2.780 177.489 174.700 0.015 0.000 1.035 168 T CA 2.604 64.718 62.100 0.024 0.000 1.151 168 T CB -0.472 68.411 68.868 0.025 0.000 0.862 168 T HN 0.798 nan 8.240 nan 0.000 0.438 169 E N 1.329 121.537 120.200 0.013 0.000 2.153 169 E HA -0.186 4.168 4.350 0.007 0.000 0.194 169 E C 1.847 178.451 176.600 0.007 0.000 0.988 169 E CA 1.595 58.000 56.400 0.008 0.000 0.811 169 E CB -0.781 28.924 29.700 0.008 0.000 0.746 169 E HN 0.772 nan 8.360 nan 0.000 0.466 170 E N 0.056 120.262 120.200 0.011 0.000 2.047 170 E HA -0.154 4.199 4.350 0.007 0.000 0.191 170 E C 2.478 179.083 176.600 0.010 0.000 0.987 170 E CA 1.312 57.719 56.400 0.012 0.000 0.799 170 E CB -0.062 29.649 29.700 0.018 0.000 0.752 170 E HN 0.632 nan 8.360 nan 0.000 0.449 171 Q N 0.118 119.924 119.800 0.010 0.000 2.170 171 Q HA -0.167 4.177 4.340 0.007 0.000 0.203 171 Q C 2.199 178.194 176.000 -0.010 0.000 0.976 171 Q CA 1.006 56.811 55.803 0.004 0.000 0.858 171 Q CB -0.096 28.643 28.738 0.002 0.000 0.907 171 Q HN -0.010 nan 8.270 nan 0.000 0.433 172 R N 0.579 121.073 120.500 -0.010 0.000 2.096 172 R HA -0.089 4.255 4.340 0.007 0.000 0.235 172 R C 2.004 178.289 176.300 -0.025 0.000 1.127 172 R CA 1.500 57.588 56.100 -0.019 0.000 0.968 172 R CB -0.676 29.617 30.300 -0.011 0.000 0.861 172 R HN 0.271 nan 8.270 nan 0.000 0.440 173 C N -0.354 118.936 119.300 -0.017 0.000 2.440 173 C HA 0.062 4.526 4.460 0.007 0.000 0.278 173 C C 2.464 177.434 174.990 -0.033 0.000 1.295 173 C CA 0.384 59.390 59.018 -0.020 0.000 1.738 173 C CB -0.853 26.881 27.740 -0.009 0.000 1.987 173 C HN 0.499 nan 8.230 nan 0.000 0.492 174 I N 0.557 121.112 120.570 -0.026 0.000 2.179 174 I HA -0.174 4.000 4.170 0.007 0.000 0.242 174 I C 2.444 178.506 176.117 -0.093 0.000 1.088 174 I CA 1.439 62.716 61.300 -0.038 0.000 1.357 174 I CB -0.541 37.463 38.000 0.007 0.000 1.051 174 I HN 0.123 nan 8.210 nan 0.000 0.409 175 V N 1.119 120.983 119.914 -0.083 0.000 2.407 175 V HA -0.250 3.874 4.120 0.007 0.000 0.248 175 V C 2.034 178.053 176.094 -0.126 0.000 1.055 175 V CA 1.892 64.116 62.300 -0.126 0.000 1.049 175 V CB -0.824 30.934 31.823 -0.107 0.000 0.662 175 V HN 0.434 nan 8.190 nan 0.000 0.455 176 N N -0.293 118.354 118.700 -0.089 0.000 2.270 176 N HA -0.073 4.671 4.740 0.007 0.000 0.181 176 N C 1.541 177.001 175.510 -0.084 0.000 1.016 176 N CA 0.922 53.928 53.050 -0.074 0.000 0.870 176 N CB -0.111 38.347 38.487 -0.048 0.000 0.979 176 N HN 0.331 nan 8.380 nan 0.000 0.431 177 V N -0.293 119.563 119.914 -0.096 0.000 2.725 177 V HA 0.009 4.133 4.120 0.007 0.000 0.247 177 V C 0.523 176.517 176.094 -0.167 0.000 1.058 177 V CA 0.566 62.809 62.300 -0.095 0.000 1.080 177 V CB 0.029 31.815 31.823 -0.063 0.000 0.713 177 V HN 0.228 nan 8.190 nan 0.000 0.465 178 C N 2.870 121.990 119.300 -0.301 0.000 2.210 178 C HA 0.353 4.817 4.460 0.007 0.000 0.377 178 C C 0.390 175.095 174.990 -0.475 0.000 1.037 178 C CA -0.913 57.711 59.018 -0.657 0.000 1.405 178 C CB -1.463 25.679 27.740 -0.996 0.000 1.802 178 C HN 0.403 nan 8.230 nan 0.000 0.495 179 Q N 2.907 122.569 119.800 -0.230 0.000 2.465 179 Q HA 0.181 4.525 4.340 0.007 0.000 0.237 179 Q C -1.643 174.373 176.000 0.027 0.000 1.051 179 Q CA -1.838 53.910 55.803 -0.091 0.000 0.874 179 Q CB 1.344 30.052 28.738 -0.049 0.000 1.207 179 Q HN 0.420 nan 8.270 nan 0.000 0.508 180 P HA -0.205 nan 4.420 nan 0.000 0.217 180 P C 1.164 178.465 177.300 0.001 0.000 1.158 180 P CA 1.693 64.864 63.100 0.119 0.000 0.887 180 P CB 0.295 32.032 31.700 0.061 0.000 0.792 181 G N -1.540 107.259 108.800 -0.001 0.000 2.559 181 G HA2 -0.134 3.830 3.960 0.007 0.000 0.216 181 G HA3 -0.134 3.830 3.960 0.007 0.000 0.216 181 G C 1.197 176.091 174.900 -0.010 0.000 1.126 181 G CA 1.150 46.246 45.100 -0.007 0.000 0.778 181 G HN 0.457 nan 8.290 nan 0.000 0.543 182 S N -0.691 115.007 115.700 -0.004 0.000 2.648 182 S HA 0.025 4.499 4.470 0.007 0.000 0.270 182 S C 1.093 175.702 174.600 0.014 0.000 1.082 182 S CA 0.343 58.545 58.200 0.004 0.000 1.116 182 S CB 0.031 63.237 63.200 0.010 0.000 1.040 182 S HN 0.358 nan 8.310 nan 0.000 0.572 183 N N 1.109 119.840 118.700 0.050 0.000 2.299 183 N HA 0.253 4.997 4.740 0.007 0.000 0.246 183 N C -0.506 175.072 175.510 0.114 0.000 1.254 183 N CA -0.435 52.669 53.050 0.089 0.000 0.879 183 N CB 0.018 38.570 38.487 0.109 0.000 1.214 183 N HN 0.382 nan 8.380 nan 0.000 0.510 184 L N 1.447 122.640 121.223 -0.049 0.000 2.295 184 L HA 0.383 4.727 4.340 0.007 0.000 0.288 184 L C 0.770 177.384 176.870 -0.425 0.000 1.079 184 L CA -0.205 54.388 54.840 -0.410 0.000 0.830 184 L CB 0.267 41.989 42.059 -0.561 0.000 1.200 184 L HN 0.126 nan 8.230 nan 0.000 0.438 185 L N 4.431 125.515 121.223 -0.231 0.000 2.084 185 L HA 0.346 4.690 4.340 0.007 0.000 0.202 185 L C 0.955 177.876 176.870 0.085 0.000 1.074 185 L CA 0.793 55.612 54.840 -0.034 0.000 0.757 185 L CB -0.325 41.781 42.059 0.078 0.000 0.918 185 L HN 0.768 nan 8.230 nan 0.000 0.444 186 A N -0.981 121.881 122.820 0.070 0.000 2.527 186 A HA 0.873 5.197 4.320 0.007 0.000 0.293 186 A C -1.400 176.278 177.584 0.157 0.000 1.117 186 A CA 0.055 52.232 52.037 0.234 0.000 0.723 186 A CB 1.739 20.863 19.000 0.207 0.000 1.313 186 A HN 0.121 nan 8.150 nan 0.000 0.411 187 A N -0.838 122.074 122.820 0.153 0.000 2.608 187 A HA 0.949 5.273 4.320 0.007 0.000 0.292 187 A C -0.260 177.071 177.584 -0.422 0.000 1.066 187 A CA 0.108 52.073 52.037 -0.121 0.000 0.676 187 A CB 1.036 20.063 19.000 0.044 0.000 1.277 187 A HN 2.656 nan 8.150 nan 0.000 0.413 188 G N -1.001 107.160 108.800 -1.066 0.000 2.430 188 G HA2 0.753 4.717 3.960 0.007 0.000 0.300 188 G HA3 0.753 4.717 3.960 0.007 0.000 0.300 188 G C -1.416 172.824 174.900 -1.100 0.000 1.330 188 G CA 0.329 44.781 45.100 -1.080 0.000 0.813 188 G HN 2.202 nan 8.290 nan 0.000 0.487 189 Y N -3.046 116.823 120.300 -0.719 0.000 2.670 189 Y HA 0.758 5.313 4.550 0.007 0.000 0.334 189 Y C -0.987 174.677 175.900 -0.394 0.000 1.185 189 Y CA -1.661 56.181 58.100 -0.429 0.000 1.053 189 Y CB 1.419 39.690 38.460 -0.314 0.000 1.298 189 Y HN 0.892 nan 8.280 nan 0.000 0.459 190 C N 4.199 123.474 119.300 -0.041 0.000 2.383 190 C HA 0.621 5.085 4.460 0.007 0.000 0.330 190 C C -0.537 174.213 174.990 -0.401 0.000 1.168 190 C CA -0.663 58.252 59.018 -0.172 0.000 1.374 190 C CB 0.056 27.809 27.740 0.022 0.000 2.014 190 C HN 0.955 nan 8.230 nan 0.000 0.439 191 M N 5.945 125.390 119.600 -0.258 0.000 2.146 191 M HA 0.435 4.919 4.480 0.007 0.000 0.357 191 M C -1.526 174.583 176.300 -0.318 0.000 1.261 191 M CA -0.055 55.064 55.300 -0.303 0.000 1.106 191 M CB 0.561 33.040 32.600 -0.200 0.000 1.612 191 M HN 0.740 nan 8.290 nan 0.000 0.470 192 Y N 4.335 124.678 120.300 0.070 0.000 2.593 192 Y HA 0.411 4.965 4.550 0.006 0.000 0.331 192 Y C 0.452 176.377 175.900 0.042 0.000 0.986 192 Y CA -0.482 57.661 58.100 0.072 0.000 1.262 192 Y CB 0.271 38.776 38.460 0.073 0.000 1.098 192 Y HN 0.754 nan 8.280 nan 0.000 0.506 193 S N -0.573 115.214 115.700 0.145 0.000 3.605 193 S HA 0.237 4.711 4.470 0.007 0.000 0.301 193 S C 1.212 175.863 174.600 0.086 0.000 1.083 193 S CA -0.031 58.226 58.200 0.096 0.000 1.109 193 S CB 0.353 63.588 63.200 0.060 0.000 1.364 193 S HN 0.397 nan 8.310 nan 0.000 0.758 194 S N 0.202 115.941 115.700 0.066 0.000 2.528 194 S HA 0.151 4.625 4.470 0.007 0.000 0.244 194 S C 0.624 175.262 174.600 0.062 0.000 0.982 194 S CA 0.869 59.103 58.200 0.057 0.000 0.953 194 S CB -0.699 62.530 63.200 0.049 0.000 0.754 194 S HN 1.005 nan 8.310 nan 0.000 0.529 195 S N -0.903 114.842 115.700 0.075 0.000 2.556 195 S HA 0.595 5.069 4.470 0.007 0.000 0.271 195 S C -1.417 173.247 174.600 0.106 0.000 1.135 195 S CA -0.711 57.539 58.200 0.083 0.000 0.858 195 S CB 1.878 65.125 63.200 0.079 0.000 1.114 195 S HN 0.159 nan 8.310 nan 0.000 0.468 196 V N 5.010 125.010 119.914 0.144 0.000 2.328 196 V HA 0.514 4.638 4.120 0.007 0.000 0.278 196 V C -0.676 175.574 176.094 0.260 0.000 1.021 196 V CA -0.614 61.814 62.300 0.213 0.000 0.838 196 V CB 0.909 32.906 31.823 0.290 0.000 0.999 196 V HN 0.678 nan 8.190 nan 0.000 0.447 197 I N 4.997 125.642 120.570 0.124 0.000 2.412 197 I HA 0.462 4.636 4.170 0.007 0.000 0.296 197 I C -0.540 175.587 176.117 0.017 0.000 0.987 197 I CA -0.791 60.556 61.300 0.078 0.000 1.180 197 I CB 1.558 39.477 38.000 -0.136 0.000 1.340 197 I HN 0.531 nan 8.210 nan 0.000 0.455 198 F N 6.342 126.169 119.950 -0.204 0.000 2.403 198 F HA 0.571 5.102 4.527 0.006 0.000 0.355 198 F C -0.704 174.928 175.800 -0.280 0.000 1.119 198 F CA -0.515 57.250 58.000 -0.391 0.000 1.007 198 F CB 1.233 39.647 39.000 -0.978 0.000 1.194 198 F HN 0.118 nan 8.300 nan 0.000 0.443 199 V N 7.100 126.534 119.914 -0.801 0.000 2.483 199 V HA 0.616 4.740 4.120 0.007 0.000 0.295 199 V C -0.850 174.858 176.094 -0.643 0.000 1.035 199 V CA -0.706 61.198 62.300 -0.659 0.000 0.896 199 V CB 1.629 32.854 31.823 -0.997 0.000 0.986 199 V HN 0.698 nan 8.190 nan 0.000 0.447 200 L N 3.663 124.751 121.223 -0.224 0.000 2.465 200 L HA 0.859 5.203 4.340 0.007 0.000 0.257 200 L C -0.652 176.266 176.870 0.080 0.000 0.988 200 L CA 0.155 54.957 54.840 -0.063 0.000 0.827 200 L CB 2.633 44.812 42.059 0.199 0.000 1.397 200 L HN 0.720 nan 8.230 nan 0.000 0.410 201 T N 3.930 118.540 114.554 0.093 0.000 2.991 201 T HA 0.489 4.843 4.350 0.007 0.000 0.303 201 T C 0.235 175.059 174.700 0.207 0.000 1.015 201 T CA -0.369 61.811 62.100 0.133 0.000 1.007 201 T CB 0.596 69.408 68.868 -0.094 0.000 1.034 201 T HN 0.629 nan 8.240 nan 0.000 0.446 202 I N 2.116 122.854 120.570 0.278 0.000 3.889 202 I HA 0.621 4.795 4.170 0.007 0.000 0.332 202 I C 1.303 177.563 176.117 0.239 0.000 1.493 202 I CA -0.211 61.243 61.300 0.257 0.000 1.158 202 I CB -0.051 38.088 38.000 0.232 0.000 1.117 202 I HN 0.855 nan 8.210 nan 0.000 0.411 203 G N 1.952 110.880 108.800 0.214 0.000 2.179 203 G HA2 -0.223 3.741 3.960 0.007 0.000 0.220 203 G HA3 -0.223 3.741 3.960 0.007 0.000 0.220 203 G C 0.248 175.226 174.900 0.129 0.000 0.990 203 G CA -0.264 44.965 45.100 0.216 0.000 0.646 203 G HN 0.461 nan 8.290 nan 0.000 0.517 204 K N 0.441 120.932 120.400 0.151 0.000 3.253 204 K HA 0.532 4.856 4.320 0.007 0.000 0.174 204 K C 0.461 177.183 176.600 0.204 0.000 1.071 204 K CA 0.113 56.494 56.287 0.156 0.000 0.836 204 K CB 1.092 33.693 32.500 0.167 0.000 0.922 204 K HN 1.507 nan 8.250 nan 0.000 0.565 205 G N -0.025 108.823 108.800 0.081 0.000 2.555 205 G HA2 -0.148 3.816 3.960 0.007 0.000 0.686 205 G HA3 -0.148 3.816 3.960 0.007 0.000 0.686 205 G C -1.246 173.613 174.900 -0.067 0.000 1.275 205 G CA -1.151 43.931 45.100 -0.031 0.000 0.871 205 G HN 0.021 nan 8.290 nan 0.000 0.603 206 V N 0.699 120.433 119.914 -0.300 0.000 2.398 206 V HA 0.749 4.873 4.120 0.007 0.000 0.286 206 V C -0.356 175.399 176.094 -0.566 0.000 1.026 206 V CA -0.467 61.671 62.300 -0.270 0.000 0.868 206 V CB 1.219 32.905 31.823 -0.229 0.000 0.982 206 V HN 0.619 nan 8.190 nan 0.000 0.443 207 F N 3.165 122.985 119.950 -0.217 0.000 2.495 207 F HA 0.680 5.210 4.527 0.005 0.000 0.327 207 F C -0.005 175.519 175.800 -0.459 0.000 1.103 207 F CA -0.869 56.877 58.000 -0.422 0.000 0.949 207 F CB 2.105 40.703 39.000 -0.671 0.000 1.142 207 F HN 0.161 nan 8.300 nan 0.000 0.457 208 V N 3.808 123.465 119.914 -0.428 0.000 2.417 208 V HA 0.431 4.555 4.120 0.007 0.000 0.291 208 V C -0.849 174.975 176.094 -0.450 0.000 1.024 208 V CA -0.918 61.199 62.300 -0.306 0.000 0.861 208 V CB 1.285 32.996 31.823 -0.186 0.000 0.985 208 V HN 0.491 nan 8.190 nan 0.000 0.436 209 F N 1.680 121.604 119.950 -0.043 0.000 2.449 209 F HA 0.523 5.054 4.527 0.007 0.000 0.342 209 F C 0.724 176.630 175.800 0.176 0.000 1.127 209 F CA -0.516 57.502 58.000 0.029 0.000 0.975 209 F CB 1.981 40.956 39.000 -0.043 0.000 1.146 209 F HN 0.351 nan 8.300 nan 0.000 0.444 210 T N 4.355 119.120 114.554 0.352 0.000 2.882 210 T HA 0.356 4.710 4.350 0.007 0.000 0.287 210 T C -0.556 174.389 174.700 0.408 0.000 0.992 210 T CA -0.445 61.855 62.100 0.333 0.000 1.076 210 T CB 1.213 70.185 68.868 0.173 0.000 0.961 210 T HN 0.402 nan 8.240 nan 0.000 0.490 211 L N 3.539 124.948 121.223 0.311 0.000 2.313 211 L HA 0.328 4.672 4.340 0.007 0.000 0.282 211 L C 0.008 176.837 176.870 -0.069 0.000 1.092 211 L CA -0.270 54.501 54.840 -0.115 0.000 0.831 211 L CB 0.436 42.318 42.059 -0.294 0.000 1.159 211 L HN 0.476 nan 8.230 nan 0.000 0.442 212 D N 6.827 127.174 120.400 -0.088 0.000 2.325 212 D HA 0.204 4.848 4.640 0.007 0.000 0.251 212 D C -1.873 174.334 176.300 -0.155 0.000 1.196 212 D CA -1.893 52.062 54.000 -0.076 0.000 0.866 212 D CB 1.937 42.733 40.800 -0.007 0.000 1.101 212 D HN 0.394 nan 8.370 nan 0.000 0.476 213 P HA -0.118 nan 4.420 nan 0.000 0.215 213 P C 1.693 178.857 177.300 -0.227 0.000 1.157 213 P CA 0.966 63.974 63.100 -0.154 0.000 0.868 213 P CB 0.276 31.907 31.700 -0.116 0.000 0.788 214 L N -2.417 118.575 121.223 -0.384 0.000 1.989 214 L HA -0.183 4.161 4.340 0.007 0.000 0.211 214 L C 2.094 178.603 176.870 -0.602 0.000 1.071 214 L CA 1.857 56.327 54.840 -0.617 0.000 0.749 214 L CB -1.211 40.211 42.059 -1.061 0.000 0.890 214 L HN 0.057 nan 8.230 nan 0.000 0.431 215 Y N -0.455 119.822 120.300 -0.037 0.000 2.457 215 Y HA 0.307 4.861 4.550 0.006 0.000 0.263 215 Y C 1.667 177.527 175.900 -0.067 0.000 1.164 215 Y CA -0.004 58.071 58.100 -0.042 0.000 1.274 215 Y CB 0.101 38.544 38.460 -0.029 0.000 1.097 215 Y HN 0.294 nan 8.280 nan 0.000 0.523 216 G N 1.346 110.116 108.800 -0.051 0.000 2.341 216 G HA2 -0.264 3.700 3.960 0.007 0.000 0.292 216 G HA3 -0.264 3.700 3.960 0.007 0.000 0.292 216 G C -0.330 174.489 174.900 -0.134 0.000 1.021 216 G CA 0.284 45.320 45.100 -0.106 0.000 0.905 216 G HN 0.418 nan 8.290 nan 0.000 0.508 217 E N -1.182 118.947 120.200 -0.118 0.000 2.314 217 E HA 0.456 4.810 4.350 0.007 0.000 0.272 217 E C -0.728 175.802 176.600 -0.117 0.000 0.884 217 E CA -0.982 55.355 56.400 -0.105 0.000 0.753 217 E CB 1.267 30.982 29.700 0.026 0.000 1.213 217 E HN 0.039 nan 8.360 nan 0.000 0.432 218 F N 1.371 121.316 119.950 -0.008 0.000 2.472 218 F HA 0.118 4.648 4.527 0.005 0.000 0.364 218 F C 0.401 176.279 175.800 0.130 0.000 1.090 218 F CA -0.269 57.748 58.000 0.028 0.000 1.188 218 F CB 0.659 39.583 39.000 -0.125 0.000 1.105 218 F HN 0.048 nan 8.300 nan 0.000 0.536 219 V N 5.797 125.946 119.914 0.392 0.000 2.398 219 V HA 0.201 4.325 4.120 0.007 0.000 0.286 219 V C -0.235 176.034 176.094 0.291 0.000 1.026 219 V CA -1.084 61.400 62.300 0.306 0.000 0.868 219 V CB 1.560 33.497 31.823 0.190 0.000 0.982 219 V HN 0.485 nan 8.190 nan 0.000 0.443 220 L N 5.816 127.179 121.223 0.234 0.000 2.597 220 L HA 0.161 4.505 4.340 0.007 0.000 0.271 220 L C 1.364 178.158 176.870 -0.126 0.000 1.157 220 L CA 1.271 55.989 54.840 -0.204 0.000 0.928 220 L CB 0.716 42.627 42.059 -0.247 0.000 1.216 220 L HN 0.913 nan 8.230 nan 0.000 0.481 221 T N 1.146 115.602 114.554 -0.163 0.000 3.054 221 T HA 0.234 4.588 4.350 0.007 0.000 0.255 221 T C 0.449 175.075 174.700 -0.124 0.000 1.035 221 T CA 0.104 62.154 62.100 -0.084 0.000 0.941 221 T CB -0.015 68.839 68.868 -0.023 0.000 1.026 221 T HN 0.592 nan 8.240 nan 0.000 0.533 222 Q N 0.425 120.097 119.800 -0.212 0.000 2.364 222 Q HA 0.365 4.709 4.340 0.007 0.000 0.257 222 Q C -2.040 173.791 176.000 -0.282 0.000 0.956 222 Q CA -0.413 55.263 55.803 -0.211 0.000 0.924 222 Q CB 1.748 30.361 28.738 -0.209 0.000 1.413 222 Q HN 0.397 nan 8.270 nan 0.000 0.418 223 E N 2.824 122.883 120.200 -0.235 0.000 2.191 223 E HA 0.366 4.720 4.350 0.007 0.000 0.274 223 E C -0.627 175.676 176.600 -0.495 0.000 0.948 223 E CA -0.909 55.287 56.400 -0.340 0.000 0.802 223 E CB 1.023 30.721 29.700 -0.003 0.000 1.137 223 E HN 0.670 nan 8.360 nan 0.000 0.397 224 N N 1.952 120.108 118.700 -0.907 0.000 2.686 224 N HA -0.229 4.515 4.740 0.007 0.000 0.261 224 N C -0.530 174.750 175.510 -0.383 0.000 1.001 224 N CA 0.476 53.174 53.050 -0.586 0.000 0.764 224 N CB -0.855 37.451 38.487 -0.301 0.000 0.898 224 N HN 0.544 nan 8.380 nan 0.000 0.544 225 L N 0.683 121.662 121.223 -0.406 0.000 2.490 225 L HA -0.052 4.292 4.340 0.007 0.000 0.274 225 L C 0.378 177.108 176.870 -0.233 0.000 1.201 225 L CA 0.627 55.292 54.840 -0.292 0.000 0.869 225 L CB 0.426 42.312 42.059 -0.290 0.000 1.123 225 L HN 0.148 nan 8.230 nan 0.000 0.484 226 Q N 5.945 125.628 119.800 -0.194 0.000 2.310 226 Q HA 0.351 4.695 4.340 0.007 0.000 0.270 226 Q C -0.643 175.265 176.000 -0.153 0.000 1.025 226 Q CA -0.493 55.218 55.803 -0.153 0.000 0.772 226 Q CB 2.572 31.238 28.738 -0.121 0.000 1.253 226 Q HN 0.681 nan 8.270 nan 0.000 0.450 227 I N 3.998 124.482 120.570 -0.142 0.000 2.496 227 I HA 0.211 4.385 4.170 0.007 0.000 0.285 227 I C -2.068 173.993 176.117 -0.093 0.000 1.080 227 I CA -1.711 59.504 61.300 -0.142 0.000 1.404 227 I CB 1.190 39.105 38.000 -0.141 0.000 1.403 227 I HN 0.269 nan 8.210 nan 0.000 0.539 228 P HA -0.031 nan 4.420 nan 0.000 0.264 228 P C -0.062 177.223 177.300 -0.025 0.000 1.179 228 P CA -0.032 63.038 63.100 -0.049 0.000 0.763 228 P CB 0.411 32.087 31.700 -0.040 0.000 0.806 229 K N 0.567 120.959 120.400 -0.013 0.000 2.211 229 K HA -0.004 4.320 4.320 0.007 0.000 0.203 229 K C 0.905 177.519 176.600 0.024 0.000 1.050 229 K CA 1.165 57.455 56.287 0.005 0.000 0.945 229 K CB -0.297 32.207 32.500 0.006 0.000 0.732 229 K HN 0.667 nan 8.250 nan 0.000 0.451 230 S N -1.682 114.030 115.700 0.020 0.000 2.618 230 S HA 0.763 5.237 4.470 0.007 0.000 0.277 230 S C -0.388 174.221 174.600 0.015 0.000 1.138 230 S CA -0.509 57.713 58.200 0.035 0.000 0.844 230 S CB 2.713 65.934 63.200 0.036 0.000 1.127 230 S HN 0.140 nan 8.310 nan 0.000 0.474 231 G N 0.825 109.631 108.800 0.011 0.000 2.378 231 G HA2 0.376 4.340 3.960 0.007 0.000 0.306 231 G HA3 0.376 4.340 3.960 0.007 0.000 0.306 231 G C -1.362 173.444 174.900 -0.157 0.000 1.413 231 G CA -0.978 44.096 45.100 -0.044 0.000 1.123 231 G HN 0.640 nan 8.290 nan 0.000 0.587 232 K N 2.090 122.254 120.400 -0.393 0.000 2.199 232 K HA 0.378 4.702 4.320 0.007 0.000 0.226 232 K C -0.151 176.112 176.600 -0.561 0.000 1.237 232 K CA 0.386 56.033 56.287 -1.068 0.000 1.170 232 K CB -0.161 31.801 32.500 -0.896 0.000 1.418 232 K HN 0.440 nan 8.250 nan 0.000 0.255 233 I N 1.251 121.754 120.570 -0.113 0.000 2.775 233 I HA 0.291 4.465 4.170 0.007 0.000 0.295 233 I C -1.106 175.298 176.117 0.478 0.000 1.287 233 I CA -1.399 60.009 61.300 0.180 0.000 1.029 233 I CB 1.826 39.872 38.000 0.077 0.000 1.282 233 I HN 0.233 nan 8.210 nan 0.000 0.426 234 Y N 2.373 122.872 120.300 0.331 0.000 2.421 234 Y HA 0.726 5.280 4.550 0.007 0.000 0.339 234 Y C -0.809 175.300 175.900 0.350 0.000 0.996 234 Y CA -0.996 57.338 58.100 0.390 0.000 1.046 234 Y CB 1.901 40.614 38.460 0.422 0.000 1.226 234 Y HN 0.385 nan 8.280 nan 0.000 0.445 235 S N 5.170 121.060 115.700 0.317 0.000 2.516 235 S HA 0.671 5.145 4.470 0.007 0.000 0.268 235 S C -1.629 172.984 174.600 0.021 0.000 1.251 235 S CA -0.364 57.984 58.200 0.247 0.000 1.153 235 S CB -0.707 62.714 63.200 0.370 0.000 1.009 235 S HN 0.558 nan 8.310 nan 0.000 0.479 236 F N 2.309 122.245 119.950 -0.023 0.000 2.629 236 F HA 0.484 5.015 4.527 0.007 0.000 0.316 236 F C 0.246 175.606 175.800 -0.733 0.000 1.081 236 F CA -1.182 56.633 58.000 -0.309 0.000 0.954 236 F CB 1.363 40.364 39.000 0.002 0.000 1.337 236 F HN 0.369 nan 8.300 nan 0.000 0.474 237 N N 1.355 119.734 118.700 -0.535 0.000 2.767 237 N HA 0.104 4.848 4.740 0.007 0.000 0.238 237 N C 0.238 175.763 175.510 0.025 0.000 1.083 237 N CA 0.118 52.865 53.050 -0.505 0.000 0.964 237 N CB 0.137 38.350 38.487 -0.457 0.000 1.252 237 N HN 0.609 nan 8.380 nan 0.000 0.512 238 E N 1.143 121.371 120.200 0.047 0.000 2.510 238 E HA -0.077 4.277 4.350 0.007 0.000 0.202 238 E C 1.315 177.788 176.600 -0.212 0.000 1.072 238 E CA 0.337 56.709 56.400 -0.046 0.000 0.883 238 E CB 0.121 29.829 29.700 0.013 0.000 0.818 238 E HN 0.707 nan 8.360 nan 0.000 0.548 239 G N 1.380 110.086 108.800 -0.157 0.000 2.471 239 G HA2 -0.223 3.741 3.960 0.007 0.000 0.219 239 G HA3 -0.223 3.741 3.960 0.007 0.000 0.219 239 G C 1.134 175.896 174.900 -0.230 0.000 1.125 239 G CA 0.252 45.266 45.100 -0.143 0.000 0.775 239 G HN 0.258 nan 8.290 nan 0.000 0.548 240 N N -0.735 117.743 118.700 -0.369 0.000 2.276 240 N HA 0.106 4.850 4.740 0.007 0.000 0.212 240 N C 1.084 175.859 175.510 -1.225 0.000 1.127 240 N CA -0.470 52.252 53.050 -0.547 0.000 0.834 240 N CB 0.062 38.380 38.487 -0.281 0.000 1.014 240 N HN 0.335 nan 8.380 nan 0.000 0.491 241 Y N 2.072 121.619 120.300 -1.254 0.000 2.193 241 Y HA -0.196 4.358 4.550 0.007 0.000 0.285 241 Y C 1.543 177.038 175.900 -0.676 0.000 1.166 241 Y CA 1.633 58.995 58.100 -1.229 0.000 1.181 241 Y CB 0.155 38.240 38.460 -0.624 0.000 0.976 241 Y HN -0.091 nan 8.280 nan 0.000 0.520 242 K N 0.000 120.143 120.400 -0.428 0.000 2.487 242 K HA 0.073 4.397 4.320 0.007 0.000 0.192 242 K C 1.048 177.486 176.600 -0.271 0.000 1.027 242 K CA 0.439 56.537 56.287 -0.315 0.000 1.054 242 K CB 0.030 32.447 32.500 -0.138 0.000 0.824 242 K HN 0.416 nan 8.250 nan 0.000 0.510 243 L N -0.681 120.335 121.223 -0.345 0.000 2.664 243 L HA 0.193 4.537 4.340 0.007 0.000 0.233 243 L C 0.298 177.182 176.870 0.024 0.000 1.113 243 L CA -0.386 54.367 54.840 -0.146 0.000 0.896 243 L CB 0.007 42.007 42.059 -0.099 0.000 1.163 243 L HN 0.098 nan 8.230 nan 0.000 0.497 244 W N 1.270 122.494 121.300 -0.127 0.000 2.253 244 W HA 0.252 4.916 4.660 0.007 0.000 0.348 244 W C 0.372 176.819 176.519 -0.120 0.000 1.229 244 W CA -1.262 56.016 57.345 -0.111 0.000 1.335 244 W CB 0.154 29.527 29.460 -0.145 0.000 1.165 244 W HN -0.138 nan 8.180 nan 0.000 0.631 245 D N 0.802 121.312 120.400 0.182 0.000 2.357 245 D HA -0.019 4.625 4.640 0.007 0.000 0.242 245 D C 1.323 177.651 176.300 0.048 0.000 1.153 245 D CA -0.033 54.016 54.000 0.082 0.000 0.918 245 D CB 0.731 41.575 40.800 0.074 0.000 1.181 245 D HN 0.228 nan 8.370 nan 0.000 0.435 246 E N 0.820 121.033 120.200 0.022 0.000 2.265 246 E HA -0.145 4.209 4.350 0.007 0.000 0.196 246 E C 1.219 177.848 176.600 0.047 0.000 0.996 246 E CA 0.738 57.145 56.400 0.013 0.000 0.832 246 E CB -0.153 29.554 29.700 0.012 0.000 0.756 246 E HN 0.438 nan 8.360 nan 0.000 0.491 247 N N 0.545 119.280 118.700 0.058 0.000 2.058 247 N HA -0.162 4.582 4.740 0.007 0.000 0.191 247 N C 1.773 177.335 175.510 0.087 0.000 1.037 247 N CA 0.803 53.905 53.050 0.086 0.000 0.848 247 N CB -0.211 38.314 38.487 0.063 0.000 1.021 247 N HN 0.012 nan 8.380 nan 0.000 0.422 248 L N 1.655 122.900 121.223 0.036 0.000 2.056 248 L HA -0.075 4.269 4.340 0.007 0.000 0.207 248 L C 1.702 178.613 176.870 0.068 0.000 1.078 248 L CA 1.687 56.526 54.840 -0.003 0.000 0.749 248 L CB -0.378 41.637 42.059 -0.073 0.000 0.901 248 L HN 0.065 nan 8.230 nan 0.000 0.433 249 K N -0.553 119.898 120.400 0.085 0.000 2.074 249 K HA -0.237 4.087 4.320 0.007 0.000 0.209 249 K C 2.077 178.761 176.600 0.140 0.000 1.048 249 K CA 1.848 58.190 56.287 0.092 0.000 0.926 249 K CB -0.168 32.243 32.500 -0.148 0.000 0.713 249 K HN 0.302 nan 8.250 nan 0.000 0.444 250 K N -0.240 120.222 120.400 0.102 0.000 2.148 250 K HA -0.159 4.165 4.320 0.007 0.000 0.204 250 K C 1.960 178.570 176.600 0.018 0.000 1.050 250 K CA 1.124 57.482 56.287 0.119 0.000 0.942 250 K CB -0.142 32.481 32.500 0.205 0.000 0.724 250 K HN 0.233 nan 8.250 nan 0.000 0.446 251 Y N 1.162 121.277 120.300 -0.308 0.000 2.133 251 Y HA -0.226 4.328 4.550 0.006 0.000 0.287 251 Y C 1.849 177.414 175.900 -0.558 0.000 1.134 251 Y CA 1.125 58.740 58.100 -0.808 0.000 1.133 251 Y CB 0.077 38.032 38.460 -0.840 0.000 0.987 251 Y HN -0.127 nan 8.280 nan 0.000 0.502 252 I N 1.094 121.348 120.570 -0.527 0.000 2.194 252 I HA -0.329 3.845 4.170 0.007 0.000 0.246 252 I C 1.840 177.661 176.117 -0.494 0.000 1.093 252 I CA 1.683 62.630 61.300 -0.588 0.000 1.355 252 I CB -1.298 36.647 38.000 -0.090 0.000 1.046 252 I HN 0.397 nan 8.210 nan 0.000 0.413 253 D N 0.828 121.078 120.400 -0.250 0.000 2.117 253 D HA -0.165 4.479 4.640 0.007 0.000 0.198 253 D C 1.623 177.779 176.300 -0.239 0.000 0.982 253 D CA 1.166 55.053 54.000 -0.189 0.000 0.828 253 D CB -0.264 40.507 40.800 -0.049 0.000 0.967 253 D HN 0.315 nan 8.370 nan 0.000 0.464 254 D N 0.151 120.389 120.400 -0.271 0.000 2.350 254 D HA -0.039 4.605 4.640 0.007 0.000 0.216 254 D C 2.184 178.260 176.300 -0.374 0.000 0.968 254 D CA 0.140 54.001 54.000 -0.232 0.000 0.894 254 D CB -0.046 40.695 40.800 -0.100 0.000 0.909 254 D HN 0.272 nan 8.370 nan 0.000 0.520 255 L N 0.244 121.090 121.223 -0.629 0.000 2.179 255 L HA -0.042 4.302 4.340 0.007 0.000 0.208 255 L C 1.962 178.597 176.870 -0.390 0.000 1.096 255 L CA 0.847 55.199 54.840 -0.812 0.000 0.779 255 L CB -0.169 41.118 42.059 -1.287 0.000 0.922 255 L HN -0.075 nan 8.230 nan 0.000 0.443 256 K N -0.205 120.025 120.400 -0.285 0.000 2.555 256 K HA -0.009 4.315 4.320 0.007 0.000 0.193 256 K C 0.198 176.764 176.600 -0.058 0.000 1.032 256 K CA 0.199 56.419 56.287 -0.112 0.000 1.004 256 K CB 0.053 32.483 32.500 -0.117 0.000 0.804 256 K HN 0.151 nan 8.250 nan 0.000 0.496 257 E N 2.893 123.049 120.200 -0.074 0.000 2.166 257 E HA 0.058 4.412 4.350 0.007 0.000 0.279 257 E C -2.329 174.278 176.600 0.011 0.000 1.095 257 E CA -2.194 54.187 56.400 -0.031 0.000 0.888 257 E CB 0.691 30.368 29.700 -0.038 0.000 1.041 257 E HN 0.095 nan 8.360 nan 0.000 0.414 258 P HA -0.041 nan 4.420 nan 0.000 0.258 258 P C 0.542 177.863 177.300 0.036 0.000 1.214 258 P CA 0.191 63.312 63.100 0.035 0.000 0.872 258 P CB 0.380 32.093 31.700 0.022 0.000 0.890 259 G N 6.721 115.555 108.800 0.057 0.000 2.679 259 G HA2 0.012 3.976 3.960 0.007 0.000 0.158 259 G HA3 0.012 3.976 3.960 0.007 0.000 0.158 259 G C -1.161 173.761 174.900 0.038 0.000 1.702 259 G CA -0.254 44.878 45.100 0.053 0.000 1.041 259 G HN 0.280 nan 8.290 nan 0.000 0.507 260 P HA -0.209 nan 4.420 nan 0.000 0.217 260 P C 1.921 179.233 177.300 0.019 0.000 0.876 260 P CA 2.918 66.033 63.100 0.026 0.000 1.034 260 P CB -0.682 31.034 31.700 0.026 0.000 0.655 261 S N -0.870 114.839 115.700 0.016 0.000 2.584 261 S HA 0.181 4.655 4.470 0.007 0.000 0.240 261 S C 1.400 176.007 174.600 0.012 0.000 0.975 261 S CA 1.255 59.461 58.200 0.011 0.000 0.949 261 S CB -1.386 61.817 63.200 0.006 0.000 0.761 261 S HN 0.700 nan 8.310 nan 0.000 0.536 262 G N -1.413 107.398 108.800 0.018 0.000 2.204 262 G HA2 0.306 4.270 3.960 0.007 0.000 0.244 262 G HA3 0.306 4.270 3.960 0.007 0.000 0.244 262 G C -0.089 174.824 174.900 0.022 0.000 1.062 262 G CA 0.572 45.683 45.100 0.018 0.000 0.798 262 G HN 1.456 nan 8.290 nan 0.000 0.496 263 K N 0.868 121.285 120.400 0.029 0.000 2.483 263 K HA 0.880 5.204 4.320 0.007 0.000 0.256 263 K C -1.628 175.011 176.600 0.064 0.000 0.961 263 K CA -1.090 55.217 56.287 0.033 0.000 0.873 263 K CB 2.289 34.798 32.500 0.015 0.000 1.107 263 K HN 0.278 nan 8.250 nan 0.000 0.432 264 P HA 0.254 nan 4.420 nan 0.000 0.302 264 P C -0.489 176.957 177.300 0.243 0.000 1.301 264 P CA -0.411 62.783 63.100 0.158 0.000 0.745 264 P CB 0.327 32.092 31.700 0.110 0.000 1.331 265 Y N -1.142 119.201 120.300 0.072 0.000 2.298 265 Y HA 0.199 4.754 4.550 0.007 0.000 0.329 265 Y C 1.302 177.305 175.900 0.171 0.000 1.293 265 Y CA 0.210 58.400 58.100 0.149 0.000 1.388 265 Y CB 0.367 38.972 38.460 0.242 0.000 1.309 265 Y HN 0.169 nan 8.280 nan 0.000 0.544 266 S N 0.816 116.649 115.700 0.222 0.000 2.489 266 S HA 0.743 5.217 4.470 0.007 0.000 0.291 266 S C -0.650 173.919 174.600 -0.051 0.000 1.151 266 S CA -0.757 57.486 58.200 0.073 0.000 1.082 266 S CB 0.754 63.951 63.200 -0.005 0.000 1.019 266 S HN 0.689 nan 8.310 nan 0.000 0.492 267 A N 3.960 126.659 122.820 -0.201 0.000 2.304 267 A HA 0.841 5.165 4.320 0.007 0.000 0.323 267 A C -0.401 177.066 177.584 -0.196 0.000 1.195 267 A CA -0.767 50.971 52.037 -0.497 0.000 0.826 267 A CB 0.628 19.299 19.000 -0.548 0.000 1.184 267 A HN 0.641 nan 8.150 nan 0.000 0.496 268 R N 1.218 121.643 120.500 -0.125 0.000 2.510 268 R HA 0.318 4.662 4.340 0.007 0.000 0.287 268 R C -2.363 174.020 176.300 0.139 0.000 1.084 268 R CA -0.360 55.744 56.100 0.007 0.000 0.934 268 R CB 1.373 31.673 30.300 0.001 0.000 1.201 268 R HN 0.771 nan 8.270 nan 0.000 0.431 269 Y N 3.551 123.853 120.300 0.004 0.000 2.317 269 Y HA 0.333 4.887 4.550 0.007 0.000 0.329 269 Y C 0.550 176.485 175.900 0.058 0.000 1.101 269 Y CA -0.492 57.642 58.100 0.056 0.000 1.228 269 Y CB 0.883 39.377 38.460 0.056 0.000 1.123 269 Y HN 0.624 nan 8.280 nan 0.000 0.457 270 I N 2.991 123.429 120.570 -0.221 0.000 2.333 270 I HA 0.020 4.194 4.170 0.007 0.000 0.246 270 I C 1.830 177.809 176.117 -0.231 0.000 1.106 270 I CA 1.718 62.924 61.300 -0.157 0.000 1.411 270 I CB -0.075 37.855 38.000 -0.117 0.000 1.082 270 I HN 0.946 nan 8.210 nan 0.000 0.420 271 G N 0.065 108.551 108.800 -0.523 0.000 2.284 271 G HA2 -0.231 3.733 3.960 0.007 0.000 0.201 271 G HA3 -0.231 3.733 3.960 0.007 0.000 0.201 271 G C 0.589 175.379 174.900 -0.183 0.000 0.998 271 G CA 0.119 44.997 45.100 -0.370 0.000 0.651 271 G HN 0.335 nan 8.290 nan 0.000 0.489 272 S N 0.770 116.364 115.700 -0.177 0.000 2.430 272 S HA 0.533 5.007 4.470 0.007 0.000 0.289 272 S C 1.523 176.027 174.600 -0.161 0.000 1.143 272 S CA 0.123 58.254 58.200 -0.114 0.000 1.067 272 S CB 1.146 64.294 63.200 -0.086 0.000 0.964 272 S HN 1.060 nan 8.310 nan 0.000 0.485 273 L N 7.186 128.325 121.223 -0.140 0.000 2.012 273 L HA -0.027 4.317 4.340 0.007 0.000 0.210 273 L C 2.060 178.738 176.870 -0.320 0.000 1.073 273 L CA 2.028 56.723 54.840 -0.243 0.000 0.748 273 L CB -0.754 41.197 42.059 -0.179 0.000 0.891 273 L HN 0.632 nan 8.230 nan 0.000 0.431 274 V N 0.112 119.863 119.914 -0.271 0.000 2.307 274 V HA -0.184 3.940 4.120 0.007 0.000 0.245 274 V C 2.621 178.572 176.094 -0.238 0.000 1.045 274 V CA 1.769 63.864 62.300 -0.342 0.000 1.024 274 V CB -1.606 30.029 31.823 -0.312 0.000 0.651 274 V HN 0.639 nan 8.190 nan 0.000 0.449 275 G N -0.439 108.268 108.800 -0.155 0.000 2.421 275 G HA2 -0.249 3.715 3.960 0.007 0.000 0.216 275 G HA3 -0.249 3.715 3.960 0.007 0.000 0.216 275 G C 1.303 176.156 174.900 -0.078 0.000 1.171 275 G CA 1.025 46.078 45.100 -0.078 0.000 0.775 275 G HN 0.486 nan 8.290 nan 0.000 0.543 276 D N -0.202 120.100 120.400 -0.162 0.000 2.144 276 D HA -0.077 4.567 4.640 0.007 0.000 0.200 276 D C 2.003 178.174 176.300 -0.217 0.000 0.978 276 D CA 0.492 54.391 54.000 -0.168 0.000 0.833 276 D CB -0.217 40.464 40.800 -0.198 0.000 0.961 276 D HN 0.284 nan 8.370 nan 0.000 0.470 277 F N 1.213 120.877 119.950 -0.478 0.000 2.113 277 F HA -0.180 4.352 4.527 0.007 0.000 0.297 277 F C 2.418 178.077 175.800 -0.235 0.000 1.103 277 F CA 1.488 59.230 58.000 -0.430 0.000 1.248 277 F CB -0.493 38.189 39.000 -0.531 0.000 0.999 277 F HN -0.029 nan 8.300 nan 0.000 0.475 278 H N 0.405 119.271 119.070 -0.341 0.000 2.289 278 H HA -0.176 4.384 4.556 0.006 0.000 0.296 278 H C 2.578 177.775 175.328 -0.219 0.000 1.091 278 H CA 2.477 58.373 56.048 -0.254 0.000 1.274 278 H CB -0.380 29.335 29.762 -0.078 0.000 1.364 278 H HN 0.206 nan 8.280 nan 0.000 0.490 279 R N -0.603 119.815 120.500 -0.137 0.000 2.127 279 R HA -0.118 4.226 4.340 0.007 0.000 0.238 279 R C 1.725 177.970 176.300 -0.092 0.000 1.134 279 R CA 1.807 57.888 56.100 -0.033 0.000 0.975 279 R CB -0.208 30.140 30.300 0.079 0.000 0.865 279 R HN 0.391 nan 8.270 nan 0.000 0.447 280 T N 1.248 115.683 114.554 -0.198 0.000 2.857 280 T HA -0.100 4.254 4.350 0.007 0.000 0.266 280 T C 1.603 176.115 174.700 -0.313 0.000 1.048 280 T CA 0.792 62.781 62.100 -0.184 0.000 1.139 280 T CB -0.089 68.682 68.868 -0.162 0.000 0.874 280 T HN 0.118 nan 8.240 nan 0.000 0.455 281 L N 0.712 121.612 121.223 -0.537 0.000 2.056 281 L HA 0.122 4.466 4.340 0.007 0.000 0.207 281 L C 2.065 178.658 176.870 -0.462 0.000 1.078 281 L CA 1.516 56.032 54.840 -0.539 0.000 0.749 281 L CB -0.466 41.198 42.059 -0.658 0.000 0.901 281 L HN 0.240 nan 8.230 nan 0.000 0.433 282 L N -2.172 118.695 121.223 -0.593 0.000 2.068 282 L HA -0.152 4.192 4.340 0.007 0.000 0.204 282 L C 1.827 178.264 176.870 -0.721 0.000 1.076 282 L CA 1.188 55.580 54.840 -0.747 0.000 0.753 282 L CB -0.472 40.913 42.059 -1.125 0.000 0.910 282 L HN 0.259 nan 8.230 nan 0.000 0.439 283 Y N -0.347 119.846 120.300 -0.179 0.000 2.458 283 Y HA 0.411 4.964 4.550 0.006 0.000 0.256 283 Y C 1.321 177.161 175.900 -0.099 0.000 1.159 283 Y CA 0.129 58.156 58.100 -0.121 0.000 1.261 283 Y CB 0.214 38.615 38.460 -0.099 0.000 1.119 283 Y HN 0.219 nan 8.280 nan 0.000 0.524 284 G N -0.111 108.676 108.800 -0.021 0.000 2.756 284 G HA2 0.312 4.276 3.960 0.007 0.000 0.678 284 G HA3 0.312 4.276 3.960 0.007 0.000 0.678 284 G C -0.011 174.911 174.900 0.036 0.000 1.349 284 G CA -0.464 44.630 45.100 -0.010 0.000 0.847 284 G HN 1.111 nan 8.290 nan 0.000 0.548 285 G N -1.242 107.596 108.800 0.064 0.000 2.352 285 G HA2 0.467 4.431 3.960 0.007 0.000 0.324 285 G HA3 0.467 4.431 3.960 0.007 0.000 0.324 285 G C -0.690 174.320 174.900 0.183 0.000 1.249 285 G CA 0.086 45.269 45.100 0.137 0.000 1.053 285 G HN 2.258 nan 8.290 nan 0.000 0.492 286 I N -0.363 120.368 120.570 0.268 0.000 2.656 286 I HA 0.715 4.889 4.170 0.007 0.000 0.292 286 I C -1.403 174.858 176.117 0.240 0.000 1.144 286 I CA -1.212 60.253 61.300 0.275 0.000 1.038 286 I CB 1.965 40.183 38.000 0.364 0.000 1.244 286 I HN 0.883 nan 8.210 nan 0.000 0.420 287 Y N 6.183 126.486 120.300 0.005 0.000 2.409 287 Y HA 0.827 5.381 4.550 0.007 0.000 0.339 287 Y C -0.345 175.308 175.900 -0.412 0.000 1.033 287 Y CA -0.538 57.468 58.100 -0.156 0.000 1.094 287 Y CB 2.085 40.536 38.460 -0.015 0.000 1.210 287 Y HN 0.565 nan 8.280 nan 0.000 0.456 288 G N 3.661 111.522 108.800 -1.566 0.000 2.753 288 G HA2 0.380 4.344 3.960 0.007 0.000 0.297 288 G HA3 0.380 4.344 3.960 0.007 0.000 0.297 288 G C -2.666 171.485 174.900 -1.247 0.000 1.430 288 G CA -0.553 43.668 45.100 -1.465 0.000 1.040 288 G HN 0.519 nan 8.290 nan 0.000 0.530 289 Y N 4.017 123.802 120.300 -0.857 0.000 2.662 289 Y HA 0.427 4.981 4.550 0.006 0.000 0.358 289 Y C -2.230 173.427 175.900 -0.406 0.000 1.041 289 Y CA -2.481 55.339 58.100 -0.468 0.000 1.184 289 Y CB 1.764 40.084 38.460 -0.233 0.000 1.114 289 Y HN 0.434 nan 8.280 nan 0.000 0.650 290 P HA 0.171 nan 4.420 nan 0.000 0.274 290 P C -0.666 176.653 177.300 0.032 0.000 1.256 290 P CA -0.430 62.552 63.100 -0.197 0.000 0.795 290 P CB 1.210 32.722 31.700 -0.313 0.000 1.038 291 R N 0.608 121.156 120.500 0.081 0.000 2.441 291 R HA 0.410 4.754 4.340 0.007 0.000 0.284 291 R C -0.368 176.042 176.300 0.183 0.000 1.070 291 R CA -0.458 55.725 56.100 0.138 0.000 1.047 291 R CB 0.012 30.382 30.300 0.117 0.000 1.016 291 R HN 0.445 nan 8.270 nan 0.000 0.477 292 D N 1.188 121.718 120.400 0.217 0.000 2.687 292 D HA 0.302 4.946 4.640 0.007 0.000 0.264 292 D C 0.988 177.378 176.300 0.150 0.000 1.091 292 D CA -0.595 53.556 54.000 0.252 0.000 1.123 292 D CB 0.777 41.769 40.800 0.319 0.000 1.407 292 D HN 0.419 nan 8.370 nan 0.000 0.591 293 K N -0.443 120.023 120.400 0.111 0.000 2.059 293 K HA -0.113 4.211 4.320 0.007 0.000 0.212 293 K C 2.283 178.920 176.600 0.063 0.000 1.050 293 K CA 3.051 59.377 56.287 0.066 0.000 0.927 293 K CB -1.895 30.625 32.500 0.032 0.000 0.714 293 K HN 0.634 nan 8.250 nan 0.000 0.447 294 K N 0.530 120.971 120.400 0.069 0.000 1.991 294 K HA 0.115 4.439 4.320 0.007 0.000 0.207 294 K C 1.797 178.444 176.600 0.077 0.000 1.045 294 K CA 1.249 57.575 56.287 0.064 0.000 0.937 294 K CB -0.703 31.836 32.500 0.064 0.000 0.720 294 K HN 0.454 nan 8.250 nan 0.000 0.438 295 S N 1.597 117.361 115.700 0.107 0.000 2.681 295 S HA 0.287 4.761 4.470 0.007 0.000 0.313 295 S C 0.533 175.198 174.600 0.108 0.000 1.137 295 S CA -0.360 57.907 58.200 0.112 0.000 1.045 295 S CB 1.106 64.400 63.200 0.157 0.000 1.208 295 S HN 0.397 nan 8.310 nan 0.000 0.523 296 K N 2.161 122.610 120.400 0.082 0.000 2.211 296 K HA 0.060 4.383 4.320 0.007 0.000 0.203 296 K C 0.916 177.562 176.600 0.077 0.000 1.050 296 K CA 0.916 57.249 56.287 0.077 0.000 0.945 296 K CB 0.086 32.621 32.500 0.059 0.000 0.732 296 K HN 0.323 nan 8.250 nan 0.000 0.451 297 N N -0.280 118.462 118.700 0.070 0.000 2.235 297 N HA 0.168 4.912 4.740 0.007 0.000 0.231 297 N C -0.005 175.540 175.510 0.059 0.000 1.177 297 N CA 0.685 53.772 53.050 0.062 0.000 0.874 297 N CB 1.382 39.896 38.487 0.046 0.000 1.097 297 N HN 0.226 nan 8.380 nan 0.000 0.518 298 G N 1.386 110.236 108.800 0.084 0.000 2.627 298 G HA2 -0.243 3.721 3.960 0.007 0.000 0.214 298 G HA3 -0.243 3.721 3.960 0.007 0.000 0.214 298 G C 0.089 175.007 174.900 0.030 0.000 1.331 298 G CA 0.019 45.175 45.100 0.095 0.000 0.891 298 G HN 0.203 nan 8.290 nan 0.000 0.539 299 K N -1.122 119.197 120.400 -0.136 0.000 2.443 299 K HA 0.295 4.619 4.320 0.007 0.000 0.200 299 K C 1.093 177.528 176.600 -0.276 0.000 1.278 299 K CA -0.158 55.982 56.287 -0.245 0.000 0.925 299 K CB 0.093 32.354 32.500 -0.398 0.000 1.225 299 K HN 0.493 nan 8.250 nan 0.000 0.514 300 L N 3.858 124.860 121.223 -0.369 0.000 2.455 300 L HA 0.157 4.501 4.340 0.007 0.000 0.272 300 L C 0.193 177.002 176.870 -0.102 0.000 1.174 300 L CA -0.090 54.615 54.840 -0.224 0.000 0.869 300 L CB 0.363 42.297 42.059 -0.208 0.000 1.130 300 L HN 0.093 nan 8.230 nan 0.000 0.474 301 R N 1.937 122.412 120.500 -0.041 0.000 2.491 301 R HA 0.043 4.387 4.340 0.007 0.000 0.283 301 R C 0.904 177.155 176.300 -0.082 0.000 1.072 301 R CA -0.638 55.458 56.100 -0.007 0.000 1.048 301 R CB 0.798 31.187 30.300 0.149 0.000 0.983 301 R HN 0.487 nan 8.270 nan 0.000 0.450 302 L N 4.004 125.153 121.223 -0.123 0.000 1.955 302 L HA -0.196 4.148 4.340 0.007 0.000 0.213 302 L C 1.806 178.560 176.870 -0.194 0.000 1.072 302 L CA 1.814 56.572 54.840 -0.137 0.000 0.755 302 L CB -0.683 41.303 42.059 -0.122 0.000 0.888 302 L HN 0.679 nan 8.230 nan 0.000 0.432 303 L N -1.509 119.495 121.223 -0.366 0.000 2.056 303 L HA -0.209 4.135 4.340 0.007 0.000 0.207 303 L C 2.248 178.921 176.870 -0.329 0.000 1.078 303 L CA 1.779 56.360 54.840 -0.432 0.000 0.749 303 L CB -0.710 40.925 42.059 -0.705 0.000 0.901 303 L HN 0.396 nan 8.230 nan 0.000 0.433 304 Y N -0.968 119.322 120.300 -0.015 0.000 2.365 304 Y HA 0.034 4.588 4.550 0.006 0.000 0.293 304 Y C 2.293 178.157 175.900 -0.061 0.000 1.119 304 Y CA 0.913 59.001 58.100 -0.021 0.000 1.203 304 Y CB -0.319 38.126 38.460 -0.025 0.000 1.026 304 Y HN 0.271 nan 8.280 nan 0.000 0.549 305 E N -1.910 118.302 120.200 0.020 0.000 2.419 305 E HA 0.051 4.405 4.350 0.007 0.000 0.197 305 E C 2.009 178.532 176.600 -0.128 0.000 0.920 305 E CA 0.705 57.063 56.400 -0.070 0.000 1.085 305 E CB -0.419 29.235 29.700 -0.077 0.000 1.084 305 E HN 0.188 nan 8.360 nan 0.000 0.490 306 C N 1.403 120.639 119.300 -0.107 0.000 2.429 306 C HA 0.009 4.473 4.460 0.007 0.000 0.277 306 C C 2.772 177.711 174.990 -0.085 0.000 1.262 306 C CA 0.982 59.937 59.018 -0.105 0.000 1.733 306 C CB -0.913 26.784 27.740 -0.072 0.000 2.010 306 C HN 0.525 nan 8.230 nan 0.000 0.483 307 A N 1.793 124.579 122.820 -0.058 0.000 1.858 307 A HA -0.096 4.228 4.320 0.007 0.000 0.216 307 A C 0.243 177.827 177.584 -0.001 0.000 1.190 307 A CA 1.898 53.927 52.037 -0.014 0.000 0.617 307 A CB -1.875 17.132 19.000 0.012 0.000 0.827 307 A HN 0.427 nan 8.150 nan 0.000 0.443 308 P HA -0.160 nan 4.420 nan 0.000 0.215 308 P C 1.692 178.946 177.300 -0.077 0.000 1.157 308 P CA 1.281 64.356 63.100 -0.042 0.000 0.868 308 P CB -0.157 31.478 31.700 -0.108 0.000 0.788 309 M N -0.941 118.515 119.600 -0.240 0.000 2.149 309 M HA -0.106 4.378 4.480 0.007 0.000 0.261 309 M C 2.021 178.191 176.300 -0.217 0.000 1.064 309 M CA 1.803 56.797 55.300 -0.509 0.000 1.102 309 M CB -1.842 30.240 32.600 -0.864 0.000 1.369 309 M HN -0.083 nan 8.290 nan 0.000 0.408 310 S N 0.290 115.950 115.700 -0.068 0.000 2.371 310 S HA -0.077 4.397 4.470 0.007 0.000 0.224 310 S C 1.657 176.344 174.600 0.144 0.000 1.029 310 S CA 0.706 58.939 58.200 0.055 0.000 0.978 310 S CB -0.402 62.831 63.200 0.056 0.000 0.833 310 S HN 0.391 nan 8.310 nan 0.000 0.466 311 F N 2.428 122.367 119.950 -0.020 0.000 2.134 311 F HA -0.003 4.529 4.527 0.007 0.000 0.299 311 F C 1.765 177.577 175.800 0.019 0.000 1.097 311 F CA 0.742 58.739 58.000 -0.004 0.000 1.264 311 F CB -0.541 38.441 39.000 -0.031 0.000 1.001 311 F HN 0.116 nan 8.300 nan 0.000 0.479 312 I N -0.985 119.575 120.570 -0.018 0.000 2.142 312 I HA -0.274 3.900 4.170 0.007 0.000 0.240 312 I C 2.550 178.676 176.117 0.014 0.000 1.078 312 I CA 1.392 62.657 61.300 -0.059 0.000 1.343 312 I CB -0.778 37.299 38.000 0.127 0.000 1.046 312 I HN 0.026 nan 8.210 nan 0.000 0.405 313 V N 0.851 120.872 119.914 0.178 0.000 2.407 313 V HA -0.293 3.831 4.120 0.007 0.000 0.248 313 V C 2.308 178.420 176.094 0.030 0.000 1.055 313 V CA 2.097 64.488 62.300 0.151 0.000 1.049 313 V CB -0.388 31.595 31.823 0.267 0.000 0.662 313 V HN 0.426 nan 8.190 nan 0.000 0.455 314 E N -1.040 119.170 120.200 0.017 0.000 2.153 314 E HA -0.220 4.134 4.350 0.007 0.000 0.194 314 E C 2.234 178.791 176.600 -0.071 0.000 0.988 314 E CA 1.112 57.509 56.400 -0.004 0.000 0.811 314 E CB -0.051 29.677 29.700 0.046 0.000 0.746 314 E HN 0.613 nan 8.360 nan 0.000 0.466 315 Q N -0.593 119.107 119.800 -0.167 0.000 2.311 315 Q HA 0.011 4.355 4.340 0.007 0.000 0.203 315 Q C 1.674 177.588 176.000 -0.143 0.000 0.954 315 Q CA 0.793 56.477 55.803 -0.199 0.000 0.885 315 Q CB 0.291 28.823 28.738 -0.343 0.000 0.963 315 Q HN 0.168 nan 8.270 nan 0.000 0.471 316 A N -0.165 122.582 122.820 -0.121 0.000 2.251 316 A HA 0.377 4.701 4.320 0.007 0.000 0.209 316 A C 1.233 178.759 177.584 -0.098 0.000 1.187 316 A CA 0.737 52.699 52.037 -0.126 0.000 0.823 316 A CB -0.080 18.840 19.000 -0.134 0.000 0.846 316 A HN 0.355 nan 8.150 nan 0.000 0.486 317 G N -1.875 106.883 108.800 -0.069 0.000 2.142 317 G HA2 0.061 4.025 3.960 0.007 0.000 0.225 317 G HA3 0.061 4.025 3.960 0.007 0.000 0.225 317 G C 0.563 175.448 174.900 -0.026 0.000 1.015 317 G CA 0.313 45.386 45.100 -0.045 0.000 0.716 317 G HN 1.313 nan 8.290 nan 0.000 0.508 318 G N -1.003 107.789 108.800 -0.012 0.000 3.119 318 G HA2 0.774 4.738 3.960 0.007 0.000 0.206 318 G HA3 0.774 4.738 3.960 0.007 0.000 0.206 318 G C -0.497 174.427 174.900 0.040 0.000 1.313 318 G CA -0.176 44.932 45.100 0.013 0.000 1.010 318 G HN 0.556 nan 8.290 nan 0.000 0.578 319 K N -1.274 119.164 120.400 0.064 0.000 2.498 319 K HA 0.579 4.903 4.320 0.007 0.000 0.254 319 K C -1.030 175.630 176.600 0.101 0.000 0.933 319 K CA -0.717 55.614 56.287 0.073 0.000 0.806 319 K CB 2.066 34.603 32.500 0.061 0.000 1.301 319 K HN 0.745 nan 8.250 nan 0.000 0.432 320 G N 1.226 110.084 108.800 0.097 0.000 2.644 320 G HA2 0.457 4.421 3.960 0.007 0.000 0.300 320 G HA3 0.457 4.421 3.960 0.007 0.000 0.300 320 G C -1.326 173.628 174.900 0.090 0.000 1.395 320 G CA -0.353 44.810 45.100 0.105 0.000 0.964 320 G HN 0.425 nan 8.290 nan 0.000 0.511 321 S N 0.702 116.468 115.700 0.110 0.000 2.632 321 S HA 0.547 5.021 4.470 0.007 0.000 0.289 321 S C 0.064 174.753 174.600 0.148 0.000 1.115 321 S CA -0.440 57.818 58.200 0.097 0.000 0.889 321 S CB 2.027 65.261 63.200 0.056 0.000 1.116 321 S HN 0.598 nan 8.310 nan 0.000 0.486 322 D N 0.215 120.682 120.400 0.112 0.000 2.363 322 D HA 0.294 4.938 4.640 0.007 0.000 0.214 322 D C 1.196 177.566 176.300 0.117 0.000 1.093 322 D CA 0.694 54.782 54.000 0.147 0.000 0.837 322 D CB 0.008 40.861 40.800 0.088 0.000 0.948 322 D HN 1.057 nan 8.370 nan 0.000 0.507 323 G N 0.054 108.806 108.800 -0.081 0.000 2.307 323 G HA2 -0.267 3.697 3.960 0.007 0.000 0.210 323 G HA3 -0.267 3.697 3.960 0.007 0.000 0.210 323 G C 0.889 175.322 174.900 -0.779 0.000 1.005 323 G CA 0.221 44.956 45.100 -0.608 0.000 0.634 323 G HN 0.516 nan 8.290 nan 0.000 0.496 324 H N -0.064 118.981 119.070 -0.041 0.000 2.602 324 H HA 0.341 4.901 4.556 0.007 0.000 0.222 324 H C 1.176 176.497 175.328 -0.011 0.000 0.886 324 H CA 0.470 56.497 56.048 -0.034 0.000 1.008 324 H CB 0.476 30.224 29.762 -0.024 0.000 1.380 324 H HN 0.592 nan 8.280 nan 0.000 0.417 325 Q N 1.121 120.982 119.800 0.103 0.000 2.399 325 Q HA 0.374 4.718 4.340 0.007 0.000 0.276 325 Q C -0.570 175.461 176.000 0.052 0.000 1.098 325 Q CA -1.187 54.657 55.803 0.068 0.000 0.827 325 Q CB 2.460 31.238 28.738 0.066 0.000 1.386 325 Q HN 0.079 nan 8.270 nan 0.000 0.443 326 R N 1.222 121.750 120.500 0.047 0.000 2.502 326 R HA 0.022 4.366 4.340 0.007 0.000 0.292 326 R C 0.576 176.904 176.300 0.047 0.000 0.998 326 R CA 0.097 56.226 56.100 0.049 0.000 1.056 326 R CB 0.481 30.810 30.300 0.048 0.000 0.939 326 R HN 0.706 nan 8.270 nan 0.000 0.411 327 V N 6.000 125.944 119.914 0.050 0.000 2.324 327 V HA -0.315 3.809 4.120 0.007 0.000 0.250 327 V C 2.088 178.199 176.094 0.030 0.000 1.060 327 V CA 1.869 64.192 62.300 0.038 0.000 1.042 327 V CB -0.493 31.350 31.823 0.034 0.000 0.650 327 V HN 0.781 nan 8.190 nan 0.000 0.450 328 L N -0.284 120.965 121.223 0.042 0.000 2.456 328 L HA -0.123 4.221 4.340 0.007 0.000 0.224 328 L C 2.007 178.892 176.870 0.026 0.000 1.148 328 L CA 0.880 55.742 54.840 0.037 0.000 0.825 328 L CB -0.578 41.517 42.059 0.061 0.000 0.937 328 L HN 0.346 nan 8.230 nan 0.000 0.450 329 D N 0.205 120.622 120.400 0.028 0.000 2.277 329 D HA 0.085 4.729 4.640 0.007 0.000 0.208 329 D C 0.978 177.285 176.300 0.012 0.000 0.962 329 D CA 0.591 54.604 54.000 0.022 0.000 0.865 329 D CB 0.223 41.039 40.800 0.027 0.000 0.939 329 D HN 0.237 nan 8.370 nan 0.000 0.510 330 I N 1.028 121.603 120.570 0.010 0.000 2.575 330 I HA 0.191 4.365 4.170 0.007 0.000 0.285 330 I C 0.961 177.067 176.117 -0.017 0.000 1.085 330 I CA -0.266 61.033 61.300 -0.001 0.000 1.403 330 I CB 0.661 38.661 38.000 0.000 0.000 1.409 330 I HN -0.128 nan 8.210 nan 0.000 0.557 331 Q N 7.513 127.298 119.800 -0.025 0.000 2.325 331 Q HA 0.483 4.827 4.340 0.007 0.000 0.262 331 Q C -2.666 173.299 176.000 -0.058 0.000 0.968 331 Q CA -2.039 53.740 55.803 -0.041 0.000 0.877 331 Q CB 0.645 29.363 28.738 -0.033 0.000 1.253 331 Q HN 0.418 nan 8.270 nan 0.000 0.448 332 P HA 0.102 nan 4.420 nan 0.000 0.263 332 P C 0.463 177.710 177.300 -0.088 0.000 1.195 332 P CA 0.689 63.722 63.100 -0.111 0.000 0.762 332 P CB 1.125 32.721 31.700 -0.173 0.000 0.799 333 T N -1.524 112.989 114.554 -0.069 0.000 2.986 333 T HA 0.206 4.560 4.350 0.007 0.000 0.264 333 T C 0.341 175.014 174.700 -0.044 0.000 0.964 333 T CA -0.088 61.981 62.100 -0.050 0.000 0.895 333 T CB 0.227 69.075 68.868 -0.032 0.000 1.163 333 T HN 0.150 nan 8.240 nan 0.000 0.517 334 E N 1.015 121.185 120.200 -0.051 0.000 2.256 334 E HA 0.480 4.834 4.350 0.007 0.000 0.267 334 E C 0.861 177.422 176.600 -0.065 0.000 0.892 334 E CA -1.112 55.267 56.400 -0.035 0.000 0.775 334 E CB 1.603 31.300 29.700 -0.005 0.000 1.207 334 E HN -0.067 nan 8.360 nan 0.000 0.420 335 I N 0.534 121.067 120.570 -0.060 0.000 2.335 335 I HA -0.220 3.954 4.170 0.007 0.000 0.251 335 I C 0.663 176.580 176.117 -0.333 0.000 1.129 335 I CA 1.646 62.850 61.300 -0.161 0.000 1.402 335 I CB -0.808 37.111 38.000 -0.134 0.000 1.069 335 I HN 0.458 nan 8.210 nan 0.000 0.424 336 H N -0.744 118.367 119.070 0.070 0.000 2.651 336 H HA 0.281 4.841 4.556 0.007 0.000 0.241 336 H C 0.288 175.630 175.328 0.023 0.000 1.225 336 H CA -0.306 55.798 56.048 0.095 0.000 0.942 336 H CB 0.178 29.997 29.762 0.095 0.000 1.996 336 H HN 0.215 nan 8.280 nan 0.000 0.600 337 Q N 2.172 121.989 119.800 0.029 0.000 2.239 337 Q HA 0.046 4.390 4.340 0.007 0.000 0.286 337 Q C -0.183 175.811 176.000 -0.009 0.000 1.102 337 Q CA 0.280 56.083 55.803 -0.001 0.000 0.936 337 Q CB 0.486 29.195 28.738 -0.048 0.000 1.127 337 Q HN 0.474 nan 8.270 nan 0.000 0.380 338 R N 1.758 122.263 120.500 0.009 0.000 2.596 338 R HA 0.734 5.078 4.340 0.007 0.000 0.267 338 R C -1.046 175.249 176.300 -0.008 0.000 1.026 338 R CA -0.827 55.270 56.100 -0.006 0.000 1.087 338 R CB 1.786 32.087 30.300 0.001 0.000 1.132 338 R HN 0.426 nan 8.270 nan 0.000 0.531 339 V N 1.394 121.297 119.914 -0.018 0.000 3.098 339 V HA 0.316 4.440 4.120 0.007 0.000 0.294 339 V C -2.660 173.432 176.094 -0.003 0.000 1.351 339 V CA -2.120 60.181 62.300 0.001 0.000 0.999 339 V CB 2.858 34.678 31.823 -0.004 0.000 1.104 339 V HN 0.555 nan 8.190 nan 0.000 0.438 340 P HA 0.447 nan 4.420 nan 0.000 0.275 340 P C -1.582 175.687 177.300 -0.052 0.000 1.228 340 P CA -0.147 62.952 63.100 -0.001 0.000 0.786 340 P CB 0.728 32.486 31.700 0.096 0.000 0.927 341 L N 4.404 125.493 121.223 -0.223 0.000 2.409 341 L HA 0.482 4.826 4.340 0.007 0.000 0.272 341 L C -1.753 174.836 176.870 -0.469 0.000 0.980 341 L CA -0.479 54.250 54.840 -0.185 0.000 0.826 341 L CB 0.918 42.950 42.059 -0.045 0.000 1.268 341 L HN 0.274 nan 8.230 nan 0.000 0.407 342 Y N 6.201 126.492 120.300 -0.015 0.000 2.426 342 Y HA 0.633 5.187 4.550 0.006 0.000 0.325 342 Y C -0.366 175.560 175.900 0.043 0.000 0.989 342 Y CA -0.444 57.639 58.100 -0.029 0.000 1.284 342 Y CB 1.605 40.026 38.460 -0.066 0.000 1.104 342 Y HN 0.495 nan 8.280 nan 0.000 0.481 343 I N 2.281 122.967 120.570 0.193 0.000 2.647 343 I HA 0.908 5.082 4.170 0.007 0.000 0.295 343 I C 0.028 176.280 176.117 0.226 0.000 1.078 343 I CA -0.066 61.367 61.300 0.221 0.000 1.048 343 I CB 1.889 40.044 38.000 0.258 0.000 1.239 343 I HN 0.709 nan 8.210 nan 0.000 0.421 344 G N 3.475 112.378 108.800 0.171 0.000 2.439 344 G HA2 0.017 3.981 3.960 0.007 0.000 0.186 344 G HA3 0.017 3.981 3.960 0.007 0.000 0.186 344 G C -1.171 173.772 174.900 0.072 0.000 1.260 344 G CA -0.491 44.674 45.100 0.107 0.000 1.020 344 G HN 0.582 nan 8.290 nan 0.000 0.470 345 S N 0.666 116.406 115.700 0.066 0.000 2.558 345 S HA 0.349 4.823 4.470 0.007 0.000 0.288 345 S C 1.702 176.340 174.600 0.064 0.000 1.318 345 S CA 0.655 58.885 58.200 0.050 0.000 1.056 345 S CB 1.267 64.503 63.200 0.059 0.000 0.853 345 S HN 0.703 nan 8.310 nan 0.000 0.505 346 T N 3.334 117.914 114.554 0.044 0.000 2.635 346 T HA -0.171 4.183 4.350 0.007 0.000 0.267 346 T C 1.646 176.379 174.700 0.055 0.000 1.040 346 T CA 1.564 63.691 62.100 0.045 0.000 1.156 346 T CB -0.281 68.605 68.868 0.030 0.000 0.863 346 T HN 0.667 nan 8.240 nan 0.000 0.430 347 E N 0.426 120.662 120.200 0.059 0.000 2.106 347 E HA -0.124 4.230 4.350 0.007 0.000 0.192 347 E C 2.504 179.165 176.600 0.102 0.000 0.984 347 E CA 0.737 57.180 56.400 0.072 0.000 0.806 347 E CB -0.023 29.720 29.700 0.071 0.000 0.750 347 E HN 0.425 nan 8.360 nan 0.000 0.458 348 E N 0.457 120.734 120.200 0.128 0.000 2.077 348 E HA -0.135 4.219 4.350 0.007 0.000 0.193 348 E C 2.332 179.014 176.600 0.137 0.000 0.989 348 E CA 0.775 57.286 56.400 0.185 0.000 0.800 348 E CB -0.249 29.591 29.700 0.233 0.000 0.746 348 E HN 0.138 nan 8.360 nan 0.000 0.452 349 V N 1.596 121.571 119.914 0.102 0.000 2.427 349 V HA -0.202 3.922 4.120 0.007 0.000 0.248 349 V C 2.122 178.209 176.094 -0.011 0.000 1.051 349 V CA 1.612 63.945 62.300 0.054 0.000 1.048 349 V CB -0.484 31.386 31.823 0.078 0.000 0.666 349 V HN 0.231 nan 8.190 nan 0.000 0.456 350 E N 0.084 120.296 120.200 0.019 0.000 2.150 350 E HA -0.244 4.110 4.350 0.007 0.000 0.193 350 E C 2.244 178.848 176.600 0.007 0.000 0.985 350 E CA 1.113 57.517 56.400 0.007 0.000 0.814 350 E CB -0.100 29.617 29.700 0.028 0.000 0.752 350 E HN 0.558 nan 8.360 nan 0.000 0.466 351 K N 0.972 121.396 120.400 0.040 0.000 2.057 351 K HA -0.112 4.212 4.320 0.007 0.000 0.206 351 K C 2.156 178.764 176.600 0.013 0.000 1.050 351 K CA 0.933 57.279 56.287 0.098 0.000 0.935 351 K CB -0.054 32.553 32.500 0.178 0.000 0.715 351 K HN 0.021 nan 8.250 nan 0.000 0.439 352 V N 1.504 121.251 119.914 -0.279 0.000 2.427 352 V HA -0.177 3.947 4.120 0.007 0.000 0.248 352 V C 1.590 177.433 176.094 -0.419 0.000 1.051 352 V CA 1.818 63.685 62.300 -0.722 0.000 1.048 352 V CB -0.216 30.988 31.823 -1.031 0.000 0.666 352 V HN 0.381 nan 8.190 nan 0.000 0.456 353 E N -0.188 119.840 120.200 -0.287 0.000 2.110 353 E HA -0.272 4.082 4.350 0.007 0.000 0.193 353 E C 2.199 178.752 176.600 -0.078 0.000 0.988 353 E CA 1.372 57.640 56.400 -0.219 0.000 0.804 353 E CB -0.178 29.438 29.700 -0.140 0.000 0.745 353 E HN 0.589 nan 8.360 nan 0.000 0.458 354 K N 0.098 120.487 120.400 -0.018 0.000 2.152 354 K HA -0.192 4.132 4.320 0.007 0.000 0.206 354 K C 1.508 178.098 176.600 -0.017 0.000 1.048 354 K CA 1.239 57.526 56.287 0.001 0.000 0.933 354 K CB 0.020 32.532 32.500 0.020 0.000 0.721 354 K HN 0.119 nan 8.250 nan 0.000 0.447 355 Y N 0.585 120.813 120.300 -0.120 0.000 2.262 355 Y HA 0.011 4.565 4.550 0.007 0.000 0.295 355 Y C 1.896 177.742 175.900 -0.089 0.000 1.121 355 Y CA 0.739 58.783 58.100 -0.093 0.000 1.144 355 Y CB -0.048 38.346 38.460 -0.110 0.000 1.043 355 Y HN -0.081 nan 8.280 nan 0.000 0.528 356 L N -0.287 120.946 121.223 0.017 0.000 2.353 356 L HA -0.114 4.230 4.340 0.007 0.000 0.220 356 L C 1.544 178.539 176.870 0.209 0.000 1.133 356 L CA 0.310 55.157 54.840 0.012 0.000 0.798 356 L CB -1.219 40.661 42.059 -0.298 0.000 0.922 356 L HN 0.126 nan 8.230 nan 0.000 0.445 357 A N 0.000 122.889 122.820 0.114 0.000 2.254 357 A HA 0.000 4.324 4.320 0.007 0.000 0.244 357 A CA 0.000 52.088 52.037 0.085 0.000 0.836 357 A CB 0.000 19.015 19.000 0.026 0.000 0.831 357 A HN 0.000 nan 8.150 nan 0.000 0.486