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 3g7t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRcVGIGNRD FVEGLSGATW VDVVLEHGSc VTTMAKDKPT LDIELLKTEV DATA SEQUENCE TNPAVLRKLc IEAKISNTTT DSRcPTQGEA TLVEEQDANF VcRRTFVDRG DATA SEQUENCE WGNGcGLFGK GSLLTcAKFK cVTKLEGKIV QYENLKYSVI VTVXXXXXXX DATA SEQUENCE XXXXTTEHGT IATITPQAPT SEIQLTDYGA LTLDcSPRTG LDFNEMVLLT DATA SEQUENCE MKEKSWLVHK QWFLDLPLPW TSGXXXXXET WNRQDLLVTF KTAHAXXQEA DATA SEQUENCE VVLGSQEGAM HTALTGATEI QTSGTTTIFA GHLKcRLKMD KLTLKGISYV DATA SEQUENCE McTGSFKLEK EVAETQHGTV LVQVKYEGTD APcKIPFSSQ DEKGVTQNGR DATA SEQUENCE LVTANPIVTD KEKPVNIEAE PPFGESYIVV GAGEKALKLS WFKKGSS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 R N -0.864 119.631 120.500 -0.007 0.000 2.637 2 R HA 0.521 4.863 4.340 0.003 0.000 0.262 2 R C -0.481 175.803 176.300 -0.027 0.000 0.959 2 R CA -0.097 55.994 56.100 -0.016 0.000 1.061 2 R CB 0.668 30.958 30.300 -0.016 0.000 1.610 2 R HN 0.506 nan 8.270 nan 0.000 0.548 3 c N 1.378 119.965 118.600 -0.023 0.000 2.454 3 c HA 0.707 5.279 4.570 0.003 0.000 0.336 3 c C -0.056 174.021 174.090 -0.022 0.000 1.189 3 c CA -0.547 55.765 56.329 -0.030 0.000 1.877 3 c CB 1.870 44.363 42.510 -0.028 0.000 2.348 3 c HN 0.255 nan 8.230 nan 0.000 0.508 4 V N 5.746 125.641 119.914 -0.033 0.000 2.370 4 V HA 0.694 4.816 4.120 0.003 0.000 0.279 4 V C 0.813 176.940 176.094 0.056 0.000 1.029 4 V CA 0.603 62.891 62.300 -0.020 0.000 0.870 4 V CB 1.011 32.774 31.823 -0.100 0.000 0.984 4 V HN 1.185 nan 8.190 nan 0.000 0.451 5 G N 5.837 114.738 108.800 0.168 0.000 2.651 5 G HA2 0.411 4.373 3.960 0.003 0.000 0.260 5 G HA3 0.411 4.373 3.960 0.003 0.000 0.260 5 G C -0.118 174.870 174.900 0.147 0.000 1.216 5 G CA -0.395 44.790 45.100 0.141 0.000 0.913 5 G HN 1.179 nan 8.290 nan 0.000 0.535 6 I N -1.023 119.592 120.570 0.075 0.000 2.385 6 I HA 0.685 4.857 4.170 0.003 0.000 0.294 6 I C 0.834 177.005 176.117 0.090 0.000 0.988 6 I CA -0.886 60.463 61.300 0.083 0.000 1.265 6 I CB 1.189 39.225 38.000 0.060 0.000 1.388 6 I HN 0.544 nan 8.210 nan 0.000 0.480 7 G N 3.786 112.649 108.800 0.104 0.000 2.583 7 G HA2 -0.019 3.943 3.960 0.003 0.000 0.275 7 G HA3 -0.019 3.943 3.960 0.003 0.000 0.275 7 G C 0.226 175.201 174.900 0.125 0.000 1.342 7 G CA -0.331 44.814 45.100 0.074 0.000 1.030 7 G HN 0.863 nan 8.290 nan 0.000 0.520 8 N N -1.685 117.055 118.700 0.067 0.000 2.424 8 N HA 0.022 4.764 4.740 0.003 0.000 0.178 8 N C 2.098 177.584 175.510 -0.040 0.000 1.060 8 N CA 0.212 53.299 53.050 0.060 0.000 0.901 8 N CB 0.204 38.695 38.487 0.007 0.000 0.979 8 N HN 0.319 nan 8.380 nan 0.000 0.451 9 R N -0.167 120.324 120.500 -0.015 0.000 2.312 9 R HA 0.119 4.461 4.340 0.003 0.000 0.205 9 R C -0.585 175.682 176.300 -0.055 0.000 0.904 9 R CA 0.546 56.610 56.100 -0.060 0.000 1.052 9 R CB 0.361 30.647 30.300 -0.023 0.000 1.014 9 R HN 0.298 nan 8.270 nan 0.000 0.503 10 D N -0.283 120.135 120.400 0.031 0.000 2.891 10 D HA 0.162 4.804 4.640 0.003 0.000 0.312 10 D C -0.488 175.960 176.300 0.246 0.000 1.354 10 D CA -0.595 53.464 54.000 0.097 0.000 0.838 10 D CB -0.176 40.681 40.800 0.094 0.000 1.117 10 D HN 0.098 nan 8.370 nan 0.000 0.473 11 F N -1.214 118.762 119.950 0.043 0.000 2.725 11 F HA 0.581 5.110 4.527 0.003 0.000 0.311 11 F C -1.913 173.923 175.800 0.059 0.000 1.121 11 F CA -1.651 56.389 58.000 0.067 0.000 0.978 11 F CB 0.581 39.613 39.000 0.054 0.000 1.274 11 F HN -0.067 nan 8.300 nan 0.000 0.440 12 V N -0.077 119.906 119.914 0.116 0.000 2.715 12 V HA 0.751 4.872 4.120 0.003 0.000 0.310 12 V C -0.908 175.267 176.094 0.135 0.000 1.054 12 V CA -0.662 61.606 62.300 -0.053 0.000 0.928 12 V CB 1.787 33.584 31.823 -0.043 0.000 1.007 12 V HN 1.100 nan 8.190 nan 0.000 0.437 13 E N 2.554 122.789 120.200 0.058 0.000 2.186 13 E HA 0.557 4.908 4.350 0.003 0.000 0.255 13 E C 0.090 176.678 176.600 -0.019 0.000 0.881 13 E CA -0.506 55.943 56.400 0.081 0.000 0.752 13 E CB 1.385 31.191 29.700 0.177 0.000 1.176 13 E HN 1.151 nan 8.360 nan 0.000 0.421 14 G N 3.719 112.472 108.800 -0.078 0.000 2.467 14 G HA2 0.135 4.096 3.960 0.003 0.000 0.257 14 G HA3 0.135 4.096 3.960 0.003 0.000 0.257 14 G C 1.124 175.986 174.900 -0.064 0.000 1.227 14 G CA -0.496 44.541 45.100 -0.104 0.000 0.835 14 G HN 0.692 nan 8.290 nan 0.000 0.556 15 L N 0.908 122.097 121.223 -0.057 0.000 2.089 15 L HA -0.077 4.265 4.340 0.003 0.000 0.213 15 L C 1.670 178.517 176.870 -0.038 0.000 1.079 15 L CA 1.636 56.453 54.840 -0.039 0.000 0.758 15 L CB -0.799 41.238 42.059 -0.038 0.000 0.891 15 L HN 0.613 nan 8.230 nan 0.000 0.433 16 S N -1.985 113.681 115.700 -0.056 0.000 2.564 16 S HA 0.741 5.213 4.470 0.003 0.000 0.274 16 S C -0.134 174.419 174.600 -0.078 0.000 1.124 16 S CA -0.165 58.005 58.200 -0.051 0.000 0.869 16 S CB 2.521 65.696 63.200 -0.042 0.000 1.105 16 S HN 0.425 nan 8.310 nan 0.000 0.472 17 G N 1.520 110.284 108.800 -0.059 0.000 3.110 17 G HA2 0.419 4.381 3.960 0.003 0.000 0.238 17 G HA3 0.419 4.381 3.960 0.003 0.000 0.238 17 G C 0.048 174.916 174.900 -0.054 0.000 1.647 17 G CA 0.482 45.535 45.100 -0.079 0.000 1.146 17 G HN 2.297 nan 8.290 nan 0.000 0.545 18 A N -2.898 119.852 122.820 -0.118 0.000 3.281 18 A HA 0.799 5.121 4.320 0.003 0.000 0.302 18 A C -0.658 176.915 177.584 -0.019 0.000 1.115 18 A CA 1.001 53.028 52.037 -0.017 0.000 0.595 18 A CB 0.244 19.305 19.000 0.102 0.000 1.518 18 A HN 1.624 nan 8.150 nan 0.000 0.674 19 T N 1.098 115.735 114.554 0.137 0.000 2.788 19 T HA 0.524 4.876 4.350 0.003 0.000 0.296 19 T C -1.627 173.312 174.700 0.398 0.000 1.009 19 T CA 0.213 62.442 62.100 0.216 0.000 0.949 19 T CB 0.052 69.023 68.868 0.172 0.000 0.946 19 T HN 0.370 nan 8.240 nan 0.000 0.453 20 W N 3.037 124.404 121.300 0.111 0.000 2.573 20 W HA 0.696 5.359 4.660 0.003 0.000 0.326 20 W C -0.787 175.809 176.519 0.129 0.000 1.049 20 W CA -1.069 56.324 57.345 0.080 0.000 1.220 20 W CB 1.190 30.683 29.460 0.055 0.000 1.373 20 W HN 0.257 nan 8.180 nan 0.000 0.507 21 V N 3.470 123.545 119.914 0.270 0.000 2.808 21 V HA 0.267 4.389 4.120 0.003 0.000 0.308 21 V C -0.553 175.605 176.094 0.106 0.000 1.099 21 V CA -0.969 61.464 62.300 0.222 0.000 0.920 21 V CB 2.251 34.154 31.823 0.133 0.000 1.014 21 V HN 0.255 nan 8.190 nan 0.000 0.425 22 D N 2.237 122.700 120.400 0.104 0.000 2.225 22 D HA 0.701 5.343 4.640 0.003 0.000 0.249 22 D C -0.600 175.709 176.300 0.015 0.000 1.052 22 D CA 0.185 54.207 54.000 0.037 0.000 0.909 22 D CB 1.999 42.822 40.800 0.038 0.000 1.186 22 D HN 0.529 nan 8.370 nan 0.000 0.431 23 V N -0.631 119.270 119.914 -0.022 0.000 2.817 23 V HA 0.401 4.523 4.120 0.003 0.000 0.303 23 V C -0.535 175.525 176.094 -0.057 0.000 1.151 23 V CA -1.011 61.267 62.300 -0.037 0.000 0.929 23 V CB 1.664 33.456 31.823 -0.052 0.000 1.030 23 V HN 0.177 nan 8.190 nan 0.000 0.427 24 V N 5.510 125.390 119.914 -0.057 0.000 2.239 24 V HA 0.381 4.503 4.120 0.003 0.000 0.267 24 V C 0.017 176.054 176.094 -0.095 0.000 1.056 24 V CA -0.331 61.926 62.300 -0.071 0.000 0.830 24 V CB 0.666 32.457 31.823 -0.054 0.000 1.090 24 V HN 0.800 nan 8.190 nan 0.000 0.459 25 L N 2.697 123.856 121.223 -0.106 0.000 2.453 25 L HA 0.475 4.817 4.340 0.003 0.000 0.272 25 L C 0.390 177.159 176.870 -0.168 0.000 1.182 25 L CA 0.710 55.476 54.840 -0.124 0.000 0.858 25 L CB -0.079 41.917 42.059 -0.105 0.000 1.120 25 L HN 0.451 nan 8.230 nan 0.000 0.474 26 E N -0.414 119.641 120.200 -0.241 0.000 2.320 26 E HA 0.303 4.654 4.350 0.003 0.000 0.264 26 E C -1.024 175.340 176.600 -0.393 0.000 0.923 26 E CA -1.134 54.985 56.400 -0.470 0.000 0.796 26 E CB 1.283 30.611 29.700 -0.620 0.000 1.262 26 E HN 0.770 nan 8.360 nan 0.000 0.428 27 H N -0.084 118.785 119.070 -0.336 0.000 3.191 27 H HA 0.318 4.876 4.556 0.003 0.000 0.261 27 H C 0.711 175.960 175.328 -0.131 0.000 1.013 27 H CA 0.478 56.429 56.048 -0.162 0.000 1.457 27 H CB -0.252 29.448 29.762 -0.104 0.000 1.535 27 H HN 0.722 nan 8.280 nan 0.000 0.518 28 G N 1.993 110.786 108.800 -0.012 0.000 2.134 28 G HA2 -0.213 3.749 3.960 0.003 0.000 0.209 28 G HA3 -0.213 3.749 3.960 0.003 0.000 0.209 28 G C 0.007 174.866 174.900 -0.069 0.000 0.993 28 G CA -0.027 45.068 45.100 -0.008 0.000 0.669 28 G HN 1.254 nan 8.290 nan 0.000 0.519 29 S N -1.365 114.270 115.700 -0.109 0.000 2.536 29 S HA 0.676 5.148 4.470 0.003 0.000 0.271 29 S C -0.222 174.321 174.600 -0.095 0.000 1.134 29 S CA 0.070 58.204 58.200 -0.109 0.000 0.897 29 S CB 1.807 64.919 63.200 -0.146 0.000 1.094 29 S HN 1.713 nan 8.310 nan 0.000 0.473 30 c N 4.017 122.571 118.600 -0.077 0.000 2.435 30 c HA 0.926 5.498 4.570 0.003 0.000 0.333 30 c C -0.631 173.421 174.090 -0.063 0.000 1.202 30 c CA -0.089 56.201 56.329 -0.065 0.000 1.830 30 c CB 0.319 42.798 42.510 -0.053 0.000 2.326 30 c HN 0.835 nan 8.230 nan 0.000 0.507 31 V N 4.171 124.049 119.914 -0.060 0.000 2.769 31 V HA 0.729 4.851 4.120 0.003 0.000 0.312 31 V C 0.263 176.330 176.094 -0.044 0.000 1.061 31 V CA -0.223 62.049 62.300 -0.047 0.000 0.931 31 V CB 1.806 33.600 31.823 -0.049 0.000 1.010 31 V HN 1.028 nan 8.190 nan 0.000 0.433 32 T N 1.624 116.163 114.554 -0.024 0.000 2.916 32 T HA 0.790 5.142 4.350 0.003 0.000 0.292 32 T C -0.785 173.899 174.700 -0.027 0.000 1.055 32 T CA -0.099 61.985 62.100 -0.026 0.000 1.009 32 T CB 1.938 70.805 68.868 -0.003 0.000 1.118 32 T HN 1.037 nan 8.240 nan 0.000 0.497 33 T N 2.353 116.882 114.554 -0.041 0.000 2.717 33 T HA 0.573 4.925 4.350 0.003 0.000 0.315 33 T C -2.076 172.619 174.700 -0.009 0.000 1.746 33 T CA -0.628 61.444 62.100 -0.046 0.000 1.001 33 T CB 1.293 70.098 68.868 -0.104 0.000 1.673 33 T HN 0.845 nan 8.240 nan 0.000 0.498 34 M N 1.845 121.456 119.600 0.018 0.000 2.853 34 M HA 0.729 5.211 4.480 0.003 0.000 0.273 34 M C -1.925 174.416 176.300 0.068 0.000 1.128 34 M CA -0.573 54.805 55.300 0.131 0.000 0.814 34 M CB 0.948 33.618 32.600 0.118 0.000 1.667 34 M HN 0.921 nan 8.290 nan 0.000 0.519 35 A N 1.899 124.769 122.820 0.084 0.000 2.637 35 A HA 0.705 5.027 4.320 0.003 0.000 0.258 35 A C -0.819 176.748 177.584 -0.029 0.000 1.250 35 A CA -0.684 51.354 52.037 0.002 0.000 0.931 35 A CB 0.829 19.824 19.000 -0.010 0.000 1.488 35 A HN 0.834 nan 8.150 nan 0.000 0.464 36 K N -0.181 120.196 120.400 -0.038 0.000 2.383 36 K HA 0.256 4.578 4.320 0.003 0.000 0.286 36 K C -0.807 175.759 176.600 -0.058 0.000 1.051 36 K CA 0.798 57.063 56.287 -0.036 0.000 0.974 36 K CB -0.075 32.410 32.500 -0.025 0.000 0.968 36 K HN 0.638 nan 8.250 nan 0.000 0.475 37 D N 1.622 121.994 120.400 -0.046 0.000 3.077 37 D HA -0.195 4.447 4.640 0.003 0.000 0.217 37 D C -0.984 175.264 176.300 -0.087 0.000 1.162 37 D CA 1.391 55.360 54.000 -0.052 0.000 0.943 37 D CB -0.211 40.560 40.800 -0.048 0.000 1.122 37 D HN 0.486 nan 8.370 nan 0.000 0.413 38 K N 0.543 120.870 120.400 -0.122 0.000 2.138 38 K HA 0.427 4.749 4.320 0.003 0.000 0.263 38 K C -2.312 174.233 176.600 -0.093 0.000 0.965 38 K CA -1.756 54.401 56.287 -0.217 0.000 0.868 38 K CB 1.432 33.642 32.500 -0.483 0.000 1.083 38 K HN -0.050 nan 8.250 nan 0.000 0.443 39 P HA -0.041 nan 4.420 nan 0.000 0.272 39 P C -0.069 177.336 177.300 0.174 0.000 1.230 39 P CA -0.250 62.888 63.100 0.063 0.000 0.788 39 P CB 0.558 32.308 31.700 0.083 0.000 0.949 40 T N 0.618 115.240 114.554 0.113 0.000 2.802 40 T HA 0.292 4.644 4.350 0.003 0.000 0.305 40 T C -0.262 174.481 174.700 0.071 0.000 1.053 40 T CA 0.107 62.264 62.100 0.096 0.000 1.058 40 T CB -0.172 68.719 68.868 0.038 0.000 0.988 40 T HN 0.177 nan 8.240 nan 0.000 0.539 41 L N 2.717 123.936 121.223 -0.008 0.000 2.381 41 L HA 0.599 4.941 4.340 0.003 0.000 0.268 41 L C -1.312 175.502 176.870 -0.092 0.000 0.997 41 L CA -0.447 54.329 54.840 -0.108 0.000 0.818 41 L CB 2.215 44.114 42.059 -0.265 0.000 1.310 41 L HN 0.558 nan 8.230 nan 0.000 0.416 42 D N 4.807 125.146 120.400 -0.101 0.000 2.788 42 D HA 0.499 5.140 4.640 0.003 0.000 0.247 42 D C -0.860 175.388 176.300 -0.085 0.000 1.236 42 D CA 0.051 54.003 54.000 -0.080 0.000 0.898 42 D CB 2.186 42.943 40.800 -0.072 0.000 1.401 42 D HN 0.259 nan 8.370 nan 0.000 0.549 43 I N 1.834 122.357 120.570 -0.077 0.000 2.439 43 I HA 0.330 4.501 4.170 0.003 0.000 0.285 43 I C -0.126 175.951 176.117 -0.066 0.000 1.021 43 I CA -0.437 60.818 61.300 -0.076 0.000 1.091 43 I CB 1.991 39.940 38.000 -0.084 0.000 1.242 43 I HN 0.203 nan 8.210 nan 0.000 0.439 44 E N 4.720 124.886 120.200 -0.056 0.000 2.314 44 E HA 0.365 4.717 4.350 0.003 0.000 0.272 44 E C -1.556 175.023 176.600 -0.035 0.000 0.884 44 E CA -0.899 55.472 56.400 -0.048 0.000 0.753 44 E CB 3.028 32.703 29.700 -0.041 0.000 1.213 44 E HN 0.344 nan 8.360 nan 0.000 0.432 45 L N 6.196 127.400 121.223 -0.031 0.000 2.302 45 L HA 0.120 4.462 4.340 0.003 0.000 0.285 45 L C 0.290 177.172 176.870 0.021 0.000 1.090 45 L CA 0.099 54.936 54.840 -0.005 0.000 0.866 45 L CB 0.105 42.157 42.059 -0.010 0.000 1.244 45 L HN 0.766 nan 8.230 nan 0.000 0.435 46 L N 3.714 124.953 121.223 0.027 0.000 1.955 46 L HA -0.076 4.266 4.340 0.003 0.000 0.213 46 L C 1.090 177.981 176.870 0.036 0.000 1.072 46 L CA 1.775 56.629 54.840 0.024 0.000 0.755 46 L CB -0.650 41.421 42.059 0.020 0.000 0.888 46 L HN 0.872 nan 8.230 nan 0.000 0.432 47 K N -2.868 117.567 120.400 0.057 0.000 2.703 47 K HA 0.153 4.475 4.320 0.003 0.000 0.285 47 K C -1.235 175.402 176.600 0.061 0.000 1.014 47 K CA -0.577 55.745 56.287 0.059 0.000 0.858 47 K CB 1.115 33.630 32.500 0.024 0.000 1.467 47 K HN -0.205 nan 8.250 nan 0.000 0.383 48 T N 1.146 115.729 114.554 0.049 0.000 2.823 48 T HA 0.434 4.786 4.350 0.003 0.000 0.279 48 T C -1.405 173.286 174.700 -0.015 0.000 0.998 48 T CA -0.351 61.707 62.100 -0.071 0.000 0.994 48 T CB 0.832 69.612 68.868 -0.147 0.000 0.960 48 T HN 0.631 nan 8.240 nan 0.000 0.448 49 E N 1.684 121.833 120.200 -0.084 0.000 2.407 49 E HA 0.611 4.963 4.350 0.003 0.000 0.279 49 E C -1.954 174.612 176.600 -0.056 0.000 1.012 49 E CA -0.977 55.442 56.400 0.031 0.000 0.800 49 E CB 1.277 30.974 29.700 -0.004 0.000 1.276 49 E HN 0.341 nan 8.360 nan 0.000 0.452 50 V N 0.584 120.500 119.914 0.004 0.000 2.604 50 V HA 0.678 4.799 4.120 0.003 0.000 0.305 50 V C -0.309 175.747 176.094 -0.063 0.000 1.043 50 V CA -0.612 61.624 62.300 -0.107 0.000 0.888 50 V CB 1.475 33.147 31.823 -0.251 0.000 0.995 50 V HN 0.799 nan 8.190 nan 0.000 0.429 51 T N 2.232 116.739 114.554 -0.078 0.000 2.876 51 T HA 0.557 4.909 4.350 0.003 0.000 0.289 51 T C -0.092 174.576 174.700 -0.054 0.000 1.014 51 T CA -0.211 61.858 62.100 -0.052 0.000 0.986 51 T CB 0.696 69.538 68.868 -0.042 0.000 1.021 51 T HN 0.937 nan 8.240 nan 0.000 0.458 52 N N 2.269 120.946 118.700 -0.039 0.000 2.726 52 N HA -0.089 4.653 4.740 0.003 0.000 0.253 52 N C -2.870 172.618 175.510 -0.036 0.000 1.059 52 N CA 0.548 53.580 53.050 -0.030 0.000 0.701 52 N CB -0.422 38.051 38.487 -0.024 0.000 0.899 52 N HN 0.474 nan 8.380 nan 0.000 0.548 53 P HA 0.374 nan 4.420 nan 0.000 0.286 53 P C -0.367 176.916 177.300 -0.027 0.000 1.261 53 P CA -0.511 62.557 63.100 -0.053 0.000 0.821 53 P CB 0.983 32.638 31.700 -0.075 0.000 1.013 54 A N 2.584 125.390 122.820 -0.022 0.000 2.555 54 A HA 0.201 4.523 4.320 0.003 0.000 0.233 54 A C 0.234 177.819 177.584 0.002 0.000 1.060 54 A CA -0.030 52.004 52.037 -0.005 0.000 0.759 54 A CB -0.438 18.561 19.000 -0.000 0.000 0.995 54 A HN 0.394 nan 8.150 nan 0.000 0.506 55 V N 4.327 124.251 119.914 0.017 0.000 2.348 55 V HA 0.119 4.241 4.120 0.003 0.000 0.270 55 V C 1.325 177.451 176.094 0.053 0.000 1.037 55 V CA -0.389 61.932 62.300 0.036 0.000 0.872 55 V CB 0.776 32.628 31.823 0.048 0.000 1.002 55 V HN 0.907 nan 8.190 nan 0.000 0.464 56 L N 4.317 125.578 121.223 0.063 0.000 2.168 56 L HA 0.345 4.687 4.340 0.003 0.000 0.203 56 L C 1.010 177.978 176.870 0.164 0.000 1.078 56 L CA 1.239 56.134 54.840 0.091 0.000 0.780 56 L CB 0.233 42.331 42.059 0.065 0.000 0.939 56 L HN 0.800 nan 8.230 nan 0.000 0.451 57 R N 0.709 121.363 120.500 0.257 0.000 2.879 57 R HA 0.136 4.478 4.340 0.003 0.000 0.291 57 R C -1.167 175.335 176.300 0.337 0.000 1.246 57 R CA -0.458 55.807 56.100 0.275 0.000 1.083 57 R CB 0.846 31.254 30.300 0.180 0.000 1.274 57 R HN -0.067 nan 8.270 nan 0.000 0.393 58 K N 5.133 125.683 120.400 0.250 0.000 2.297 58 K HA 0.340 4.662 4.320 0.003 0.000 0.286 58 K C -0.738 176.092 176.600 0.383 0.000 1.053 58 K CA -0.192 56.253 56.287 0.262 0.000 0.940 58 K CB 0.705 33.288 32.500 0.138 0.000 1.019 58 K HN 0.480 nan 8.250 nan 0.000 0.475 59 L N 3.761 125.242 121.223 0.430 0.000 2.365 59 L HA 0.373 4.715 4.340 0.003 0.000 0.273 59 L C -0.455 176.669 176.870 0.424 0.000 1.000 59 L CA -1.152 53.966 54.840 0.463 0.000 0.819 59 L CB 1.908 44.100 42.059 0.222 0.000 1.284 59 L HN 0.700 nan 8.230 nan 0.000 0.418 60 c N 4.982 123.743 118.600 0.270 0.000 2.256 60 c HA 0.320 4.892 4.570 0.003 0.000 0.333 60 c C 1.723 175.758 174.090 -0.092 0.000 1.183 60 c CA -0.677 55.538 56.329 -0.190 0.000 1.692 60 c CB -1.150 40.775 42.510 -0.975 0.000 2.274 60 c HN 0.831 nan 8.230 nan 0.000 0.509 61 I N 1.827 122.368 120.570 -0.049 0.000 2.584 61 I HA 0.228 4.400 4.170 0.003 0.000 0.255 61 I C 0.655 176.724 176.117 -0.080 0.000 1.145 61 I CA 1.087 62.356 61.300 -0.051 0.000 1.462 61 I CB -0.141 37.837 38.000 -0.037 0.000 1.102 61 I HN 0.688 nan 8.210 nan 0.000 0.433 62 E N 1.717 121.849 120.200 -0.115 0.000 2.294 62 E HA 0.643 4.995 4.350 0.003 0.000 0.272 62 E C -1.733 174.738 176.600 -0.215 0.000 0.896 62 E CA -0.543 55.778 56.400 -0.132 0.000 0.802 62 E CB 2.234 31.883 29.700 -0.085 0.000 1.267 62 E HN 0.373 nan 8.360 nan 0.000 0.406 63 A N 3.992 126.638 122.820 -0.289 0.000 2.423 63 A HA 0.753 5.075 4.320 0.003 0.000 0.304 63 A C -0.994 176.361 177.584 -0.382 0.000 1.104 63 A CA -0.854 50.884 52.037 -0.497 0.000 0.757 63 A CB 1.393 19.778 19.000 -1.026 0.000 1.313 63 A HN 0.606 nan 8.150 nan 0.000 0.423 64 K N 0.341 120.507 120.400 -0.390 0.000 2.295 64 K HA 0.845 5.167 4.320 0.003 0.000 0.239 64 K C -1.433 175.022 176.600 -0.240 0.000 0.991 64 K CA -0.597 55.543 56.287 -0.245 0.000 0.845 64 K CB 1.692 34.096 32.500 -0.162 0.000 1.197 64 K HN 0.476 nan 8.250 nan 0.000 0.441 65 I N 1.279 121.771 120.570 -0.130 0.000 2.530 65 I HA 0.252 4.424 4.170 0.003 0.000 0.297 65 I C -0.625 175.478 176.117 -0.024 0.000 1.011 65 I CA -0.509 60.756 61.300 -0.058 0.000 1.107 65 I CB 2.288 40.269 38.000 -0.031 0.000 1.285 65 I HN 0.725 nan 8.210 nan 0.000 0.436 66 S N 2.835 118.550 115.700 0.026 0.000 2.709 66 S HA 0.414 4.886 4.470 0.003 0.000 0.302 66 S C -0.511 174.117 174.600 0.047 0.000 1.127 66 S CA -1.065 57.154 58.200 0.032 0.000 0.905 66 S CB 1.333 64.563 63.200 0.049 0.000 1.151 66 S HN 0.733 nan 8.310 nan 0.000 0.510 67 N N 1.004 119.720 118.700 0.026 0.000 2.684 67 N HA -0.141 4.601 4.740 0.003 0.000 0.284 67 N C -1.088 174.417 175.510 -0.009 0.000 1.067 67 N CA 0.550 53.605 53.050 0.009 0.000 0.791 67 N CB -0.893 37.606 38.487 0.020 0.000 0.934 67 N HN 0.461 nan 8.380 nan 0.000 0.566 68 T N 1.074 115.624 114.554 -0.006 0.000 2.744 68 T HA 0.490 4.842 4.350 0.003 0.000 0.291 68 T C 0.535 175.230 174.700 -0.009 0.000 0.957 68 T CA -0.540 61.563 62.100 0.005 0.000 1.002 68 T CB 1.118 69.988 68.868 0.005 0.000 0.919 68 T HN 0.363 nan 8.240 nan 0.000 0.468 69 T N -0.257 114.287 114.554 -0.018 0.000 2.916 69 T HA 0.730 5.082 4.350 0.003 0.000 0.298 69 T C -0.041 174.656 174.700 -0.005 0.000 1.031 69 T CA -0.956 61.128 62.100 -0.027 0.000 0.993 69 T CB 1.836 70.660 68.868 -0.073 0.000 1.045 69 T HN 0.572 nan 8.240 nan 0.000 0.454 70 T N -0.743 113.814 114.554 0.005 0.000 2.938 70 T HA 0.760 5.112 4.350 0.003 0.000 0.285 70 T C -1.460 173.235 174.700 -0.009 0.000 1.028 70 T CA -0.592 61.515 62.100 0.011 0.000 1.005 70 T CB 1.891 70.781 68.868 0.036 0.000 1.157 70 T HN 0.842 nan 8.240 nan 0.000 0.550 71 D N 0.096 120.489 120.400 -0.012 0.000 2.738 71 D HA 0.423 5.065 4.640 0.003 0.000 0.218 71 D C -0.853 175.432 176.300 -0.024 0.000 1.345 71 D CA -0.364 53.624 54.000 -0.019 0.000 0.943 71 D CB 1.646 42.431 40.800 -0.026 0.000 1.514 71 D HN 0.806 nan 8.370 nan 0.000 0.585 72 S N 3.011 118.696 115.700 -0.025 0.000 2.648 72 S HA 0.904 5.376 4.470 0.003 0.000 0.305 72 S C -0.386 174.181 174.600 -0.054 0.000 1.094 72 S CA -0.990 57.184 58.200 -0.043 0.000 0.983 72 S CB 2.057 65.239 63.200 -0.029 0.000 1.101 72 S HN 0.393 nan 8.310 nan 0.000 0.514 73 R N -0.025 120.424 120.500 -0.086 0.000 2.854 73 R HA 0.583 4.924 4.340 0.003 0.000 0.271 73 R C -0.531 175.709 176.300 -0.101 0.000 0.994 73 R CA -0.640 55.409 56.100 -0.086 0.000 0.945 73 R CB 0.789 31.031 30.300 -0.097 0.000 1.194 73 R HN 0.758 nan 8.270 nan 0.000 0.476 74 c N 1.627 120.182 118.600 -0.076 0.000 2.633 74 c HA 0.313 4.885 4.570 0.003 0.000 0.345 74 c C -1.878 172.146 174.090 -0.111 0.000 1.384 74 c CA -0.755 55.528 56.329 -0.077 0.000 2.418 74 c CB 0.221 42.706 42.510 -0.042 0.000 2.425 74 c HN 0.468 nan 8.230 nan 0.000 0.705 75 P HA 0.206 nan 4.420 nan 0.000 0.275 75 P C -0.177 177.065 177.300 -0.096 0.000 1.227 75 P CA 0.972 63.993 63.100 -0.132 0.000 0.781 75 P CB 0.361 31.965 31.700 -0.159 0.000 0.906 76 T N 1.870 116.372 114.554 -0.087 0.000 4.141 76 T HA -0.119 4.233 4.350 0.003 0.000 0.352 76 T C 0.320 174.989 174.700 -0.053 0.000 0.756 76 T CA 0.738 62.803 62.100 -0.059 0.000 1.958 76 T CB -1.630 67.210 68.868 -0.047 0.000 1.848 76 T HN 0.594 nan 8.240 nan 0.000 0.872 77 Q N -1.419 118.341 119.800 -0.066 0.000 1.988 77 Q HA 0.367 4.709 4.340 0.003 0.000 0.202 77 Q C 1.061 177.023 176.000 -0.063 0.000 0.760 77 Q CA 0.467 56.235 55.803 -0.058 0.000 0.940 77 Q CB 1.365 30.064 28.738 -0.065 0.000 1.214 77 Q HN 0.931 nan 8.270 nan 0.000 0.432 78 G N 2.023 110.781 108.800 -0.071 0.000 2.752 78 G HA2 -0.234 3.728 3.960 0.003 0.000 0.234 78 G HA3 -0.234 3.728 3.960 0.003 0.000 0.234 78 G C -0.373 174.478 174.900 -0.083 0.000 1.367 78 G CA -0.505 44.560 45.100 -0.059 0.000 0.879 78 G HN 0.114 nan 8.290 nan 0.000 0.563 79 E N 0.469 120.640 120.200 -0.048 0.000 2.360 79 E HA 0.478 4.830 4.350 0.003 0.000 0.269 79 E C 1.108 177.678 176.600 -0.050 0.000 1.022 79 E CA 0.522 56.895 56.400 -0.047 0.000 0.887 79 E CB 1.129 30.837 29.700 0.014 0.000 0.990 79 E HN 1.051 nan 8.360 nan 0.000 0.426 80 A N 3.227 126.009 122.820 -0.063 0.000 2.425 80 A HA 0.369 4.691 4.320 0.003 0.000 0.242 80 A C 0.134 177.700 177.584 -0.030 0.000 1.077 80 A CA 0.169 52.176 52.037 -0.050 0.000 0.781 80 A CB 0.446 19.413 19.000 -0.055 0.000 1.020 80 A HN 0.560 nan 8.150 nan 0.000 0.494 81 T N 0.427 114.965 114.554 -0.027 0.000 2.843 81 T HA 0.673 5.025 4.350 0.003 0.000 0.302 81 T C -1.035 173.651 174.700 -0.023 0.000 1.232 81 T CA -0.384 61.704 62.100 -0.020 0.000 1.009 81 T CB 1.179 70.039 68.868 -0.014 0.000 1.254 81 T HN 0.591 nan 8.240 nan 0.000 0.504 82 L N 1.487 122.698 121.223 -0.020 0.000 2.676 82 L HA 0.310 4.652 4.340 0.003 0.000 0.262 82 L C 1.237 178.099 176.870 -0.013 0.000 0.932 82 L CA -0.747 54.075 54.840 -0.030 0.000 0.932 82 L CB 2.170 44.199 42.059 -0.051 0.000 1.355 82 L HN 0.596 nan 8.230 nan 0.000 0.421 83 V N 1.999 121.907 119.914 -0.010 0.000 2.527 83 V HA -0.234 3.887 4.120 0.003 0.000 0.255 83 V C 1.855 177.985 176.094 0.060 0.000 1.081 83 V CA 2.459 64.771 62.300 0.019 0.000 1.092 83 V CB -0.198 31.635 31.823 0.017 0.000 0.673 83 V HN 0.926 nan 8.190 nan 0.000 0.470 84 E N 0.007 120.225 120.200 0.031 0.000 2.338 84 E HA -0.241 4.111 4.350 0.003 0.000 0.197 84 E C 1.853 178.604 176.600 0.253 0.000 1.007 84 E CA 1.181 57.663 56.400 0.137 0.000 0.849 84 E CB -0.430 29.075 29.700 -0.325 0.000 0.774 84 E HN 0.798 nan 8.360 nan 0.000 0.506 85 E N 0.474 120.742 120.200 0.113 0.000 2.455 85 E HA -0.156 4.196 4.350 0.003 0.000 0.202 85 E C 1.599 178.250 176.600 0.085 0.000 1.045 85 E CA 0.636 57.089 56.400 0.089 0.000 0.872 85 E CB 0.179 29.901 29.700 0.036 0.000 0.792 85 E HN 0.165 nan 8.360 nan 0.000 0.542 86 Q N -0.008 119.855 119.800 0.105 0.000 2.324 86 Q HA 0.022 4.364 4.340 0.003 0.000 0.207 86 Q C 0.425 176.456 176.000 0.051 0.000 0.928 86 Q CA 0.460 56.302 55.803 0.065 0.000 0.890 86 Q CB 0.141 28.911 28.738 0.054 0.000 1.001 86 Q HN 0.145 nan 8.270 nan 0.000 0.517 87 D N 0.990 121.453 120.400 0.105 0.000 2.343 87 D HA 0.186 4.828 4.640 0.003 0.000 0.255 87 D C -0.426 175.746 176.300 -0.214 0.000 1.187 87 D CA 0.011 53.975 54.000 -0.061 0.000 0.875 87 D CB 0.939 41.686 40.800 -0.088 0.000 1.136 87 D HN 0.059 nan 8.370 nan 0.000 0.469 88 A N 4.184 126.885 122.820 -0.198 0.000 2.916 88 A HA 0.060 4.382 4.320 0.003 0.000 0.254 88 A C 0.964 178.385 177.584 -0.272 0.000 1.544 88 A CA -0.125 51.793 52.037 -0.198 0.000 1.224 88 A CB -0.591 18.319 19.000 -0.150 0.000 1.012 88 A HN 0.642 nan 8.150 nan 0.000 0.636 89 N N -1.131 117.227 118.700 -0.571 0.000 2.210 89 N HA 0.287 5.029 4.740 0.003 0.000 0.203 89 N C -0.809 174.411 175.510 -0.483 0.000 1.175 89 N CA 0.048 52.762 53.050 -0.559 0.000 0.894 89 N CB 0.507 38.556 38.487 -0.731 0.000 1.041 89 N HN 0.520 nan 8.380 nan 0.000 0.506 90 F N 0.493 120.501 119.950 0.097 0.000 2.482 90 F HA 0.440 4.968 4.527 0.001 0.000 0.331 90 F C 0.121 175.965 175.800 0.072 0.000 1.115 90 F CA -1.393 56.671 58.000 0.107 0.000 0.955 90 F CB 1.012 40.060 39.000 0.080 0.000 1.136 90 F HN -0.332 nan 8.300 nan 0.000 0.452 91 V N 3.316 123.386 119.914 0.260 0.000 2.649 91 V HA 0.517 4.639 4.120 0.003 0.000 0.292 91 V C -0.761 175.444 176.094 0.184 0.000 1.055 91 V CA -0.216 62.189 62.300 0.174 0.000 1.023 91 V CB 0.635 32.560 31.823 0.170 0.000 0.992 91 V HN 0.969 nan 8.190 nan 0.000 0.480 92 c N 6.699 125.302 118.600 0.006 0.000 2.608 92 c HA 0.632 5.204 4.570 0.003 0.000 0.325 92 c C -0.279 173.595 174.090 -0.360 0.000 1.147 92 c CA -0.915 55.324 56.329 -0.151 0.000 1.359 92 c CB 1.432 43.921 42.510 -0.036 0.000 1.912 92 c HN 1.051 nan 8.230 nan 0.000 0.466 93 R N 2.206 122.277 120.500 -0.715 0.000 2.437 93 R HA 0.547 4.889 4.340 0.003 0.000 0.310 93 R C -0.712 175.402 176.300 -0.310 0.000 0.955 93 R CA -0.454 55.314 56.100 -0.554 0.000 0.851 93 R CB 0.717 30.551 30.300 -0.777 0.000 1.161 93 R HN 0.701 nan 8.270 nan 0.000 0.446 94 R N 2.875 123.285 120.500 -0.150 0.000 2.207 94 R HA 0.252 4.594 4.340 0.003 0.000 0.334 94 R C -0.447 175.865 176.300 0.020 0.000 1.013 94 R CA -0.175 55.900 56.100 -0.042 0.000 0.858 94 R CB 1.693 31.992 30.300 -0.001 0.000 1.094 94 R HN 0.895 nan 8.270 nan 0.000 0.457 95 T N -0.889 113.712 114.554 0.078 0.000 2.762 95 T HA 0.608 4.960 4.350 0.003 0.000 0.272 95 T C -0.069 174.858 174.700 0.378 0.000 0.982 95 T CA -0.610 61.583 62.100 0.155 0.000 1.013 95 T CB 1.276 70.203 68.868 0.099 0.000 1.309 95 T HN 0.303 nan 8.240 nan 0.000 0.572 96 F N -0.019 119.925 119.950 -0.010 0.000 2.522 96 F HA 0.700 5.228 4.527 0.003 0.000 0.324 96 F C -0.249 175.555 175.800 0.006 0.000 1.077 96 F CA -0.919 57.077 58.000 -0.007 0.000 0.944 96 F CB 2.368 41.361 39.000 -0.011 0.000 1.175 96 F HN 0.394 nan 8.300 nan 0.000 0.468 97 V N 0.299 120.259 119.914 0.077 0.000 3.156 97 V HA 0.378 4.500 4.120 0.003 0.000 0.311 97 V C -1.191 174.919 176.094 0.026 0.000 1.208 97 V CA -1.020 61.317 62.300 0.062 0.000 1.063 97 V CB 2.240 34.089 31.823 0.043 0.000 1.098 97 V HN 0.503 nan 8.190 nan 0.000 0.452 98 D N 1.867 122.287 120.400 0.032 0.000 2.280 98 D HA 0.448 5.090 4.640 0.003 0.000 0.236 98 D C -0.681 175.621 176.300 0.005 0.000 1.082 98 D CA -0.402 53.610 54.000 0.021 0.000 0.834 98 D CB 1.318 42.137 40.800 0.032 0.000 1.100 98 D HN 0.279 nan 8.370 nan 0.000 0.486 99 R N 1.615 122.111 120.500 -0.007 0.000 2.387 99 R HA 0.605 4.947 4.340 0.003 0.000 0.314 99 R C 0.371 176.677 176.300 0.010 0.000 0.958 99 R CA -0.735 55.365 56.100 0.001 0.000 0.846 99 R CB 1.821 32.115 30.300 -0.009 0.000 1.147 99 R HN 0.444 nan 8.270 nan 0.000 0.447 100 G N 0.633 109.439 108.800 0.011 0.000 2.990 100 G HA2 0.244 4.206 3.960 0.003 0.000 0.208 100 G HA3 0.244 4.206 3.960 0.003 0.000 0.208 100 G C -0.151 174.808 174.900 0.098 0.000 1.334 100 G CA -0.545 44.539 45.100 -0.026 0.000 1.024 100 G HN 0.551 nan 8.290 nan 0.000 0.574 101 W N 0.610 121.926 121.300 0.028 0.000 2.848 101 W HA 0.154 4.816 4.660 0.003 0.000 0.241 101 W C 1.899 178.423 176.519 0.007 0.000 1.289 101 W CA 0.063 57.417 57.345 0.015 0.000 1.396 101 W CB -1.108 28.359 29.460 0.013 0.000 1.138 101 W HN 0.516 nan 8.180 nan 0.000 0.677 102 G N 1.255 110.150 108.800 0.157 0.000 2.956 102 G HA2 -0.125 3.837 3.960 0.003 0.000 0.207 102 G HA3 -0.125 3.837 3.960 0.003 0.000 0.207 102 G C 0.441 175.383 174.900 0.070 0.000 1.162 102 G CA 0.535 45.689 45.100 0.090 0.000 0.796 102 G HN 0.434 nan 8.290 nan 0.000 0.527 103 N N -3.076 115.676 118.700 0.086 0.000 2.278 103 N HA 0.211 4.953 4.740 0.003 0.000 0.239 103 N C 0.579 176.125 175.510 0.059 0.000 1.411 103 N CA 0.023 53.108 53.050 0.059 0.000 0.908 103 N CB -0.449 38.063 38.487 0.041 0.000 1.307 103 N HN 0.283 nan 8.380 nan 0.000 0.522 104 G N 0.855 109.702 108.800 0.077 0.000 2.354 104 G HA2 -0.222 3.740 3.960 0.003 0.000 0.278 104 G HA3 -0.222 3.740 3.960 0.003 0.000 0.278 104 G C -0.184 174.760 174.900 0.073 0.000 0.953 104 G CA 0.082 45.222 45.100 0.067 0.000 1.346 104 G HN 0.868 nan 8.290 nan 0.000 0.467 105 c N 2.367 121.039 118.600 0.121 0.000 3.362 105 c HA 0.630 5.202 4.570 0.003 0.000 0.276 105 c C 2.084 176.287 174.090 0.188 0.000 1.102 105 c CA 0.165 56.561 56.329 0.110 0.000 1.361 105 c CB -0.452 42.097 42.510 0.065 0.000 1.822 105 c HN 1.642 nan 8.230 nan 0.000 0.538 106 G N 3.698 112.605 108.800 0.179 0.000 2.884 106 G HA2 -0.252 3.710 3.960 0.003 0.000 0.262 106 G HA3 -0.252 3.710 3.960 0.003 0.000 0.262 106 G C 0.690 175.782 174.900 0.320 0.000 1.107 106 G CA 1.182 46.423 45.100 0.236 0.000 0.739 106 G HN 0.696 nan 8.290 nan 0.000 0.663 107 L N -0.140 121.187 121.223 0.173 0.000 2.387 107 L HA 0.546 4.888 4.340 0.003 0.000 0.266 107 L C 0.674 177.601 176.870 0.095 0.000 1.059 107 L CA -1.237 53.689 54.840 0.142 0.000 0.801 107 L CB 1.377 43.475 42.059 0.065 0.000 1.223 107 L HN 0.412 nan 8.230 nan 0.000 0.456 108 F N 0.236 120.157 119.950 -0.048 0.000 2.406 108 F HA 0.661 5.189 4.527 0.003 0.000 0.327 108 F C 0.394 176.168 175.800 -0.044 0.000 1.153 108 F CA 0.274 58.223 58.000 -0.085 0.000 1.218 108 F CB 0.837 39.766 39.000 -0.118 0.000 1.215 108 F HN 0.535 nan 8.300 nan 0.000 0.570 109 G N 2.217 110.879 108.800 -0.229 0.000 2.346 109 G HA2 0.127 4.089 3.960 0.003 0.000 0.294 109 G HA3 0.127 4.089 3.960 0.003 0.000 0.294 109 G C -1.963 172.864 174.900 -0.122 0.000 1.294 109 G CA -1.228 43.644 45.100 -0.379 0.000 0.962 109 G HN 0.808 nan 8.290 nan 0.000 0.508 110 K N -0.110 120.225 120.400 -0.108 0.000 2.244 110 K HA 0.614 4.936 4.320 0.003 0.000 0.260 110 K C -0.050 176.450 176.600 -0.166 0.000 0.951 110 K CA -0.299 55.960 56.287 -0.048 0.000 0.826 110 K CB 2.169 34.718 32.500 0.082 0.000 1.108 110 K HN 0.891 nan 8.250 nan 0.000 0.433 111 G N 0.824 109.499 108.800 -0.208 0.000 2.478 111 G HA2 0.185 4.146 3.960 0.003 0.000 0.317 111 G HA3 0.185 4.146 3.960 0.003 0.000 0.317 111 G C -0.236 174.380 174.900 -0.472 0.000 1.259 111 G CA -0.435 44.484 45.100 -0.302 0.000 0.933 111 G HN 0.486 nan 8.290 nan 0.000 0.478 112 S N 1.317 116.610 115.700 -0.679 0.000 2.559 112 S HA 0.302 4.773 4.470 0.003 0.000 0.282 112 S C -0.089 174.349 174.600 -0.270 0.000 1.336 112 S CA 0.086 57.898 58.200 -0.647 0.000 1.037 112 S CB 0.384 63.324 63.200 -0.434 0.000 0.853 112 S HN 1.291 nan 8.310 nan 0.000 0.523 113 L N 4.128 125.266 121.223 -0.141 0.000 2.905 113 L HA 0.449 4.791 4.340 0.003 0.000 0.260 113 L C -1.649 175.209 176.870 -0.021 0.000 0.933 113 L CA -0.857 53.947 54.840 -0.061 0.000 1.034 113 L CB 0.967 43.003 42.059 -0.039 0.000 1.550 113 L HN 0.802 nan 8.230 nan 0.000 0.480 114 L N 2.363 123.570 121.223 -0.027 0.000 2.313 114 L HA 1.028 5.370 4.340 0.003 0.000 0.268 114 L C -0.265 176.585 176.870 -0.033 0.000 1.010 114 L CA -0.383 54.432 54.840 -0.042 0.000 0.814 114 L CB 1.888 43.922 42.059 -0.043 0.000 1.304 114 L HN 0.557 nan 8.230 nan 0.000 0.441 115 T N -0.094 114.420 114.554 -0.066 0.000 3.291 115 T HA 0.611 4.963 4.350 0.003 0.000 0.344 115 T C -1.234 173.478 174.700 0.019 0.000 1.293 115 T CA -0.289 61.823 62.100 0.020 0.000 1.108 115 T CB 0.467 69.435 68.868 0.167 0.000 1.231 115 T HN 0.911 nan 8.240 nan 0.000 0.474 116 c N 2.811 121.468 118.600 0.096 0.000 2.822 116 c HA 1.097 5.669 4.570 0.003 0.000 0.341 116 c C 0.062 174.278 174.090 0.209 0.000 1.301 116 c CA -0.310 56.101 56.329 0.136 0.000 1.706 116 c CB 1.228 43.727 42.510 -0.019 0.000 2.178 116 c HN 1.225 nan 8.230 nan 0.000 0.481 117 A N 0.895 123.868 122.820 0.254 0.000 2.582 117 A HA 0.637 4.959 4.320 0.003 0.000 0.297 117 A C -1.290 176.518 177.584 0.373 0.000 1.059 117 A CA -0.564 51.604 52.037 0.218 0.000 0.705 117 A CB 0.713 19.820 19.000 0.177 0.000 1.279 117 A HN 0.829 nan 8.150 nan 0.000 0.404 118 K N 1.115 121.745 120.400 0.383 0.000 2.447 118 K HA 0.338 4.659 4.320 0.003 0.000 0.281 118 K C -0.809 175.958 176.600 0.279 0.000 1.031 118 K CA 0.273 56.846 56.287 0.477 0.000 1.019 118 K CB 0.040 32.768 32.500 0.381 0.000 0.918 118 K HN 0.607 nan 8.250 nan 0.000 0.476 119 F N 4.501 124.520 119.950 0.115 0.000 2.405 119 F HA 0.349 4.880 4.527 0.006 0.000 0.355 119 F C -0.832 174.967 175.800 -0.002 0.000 1.121 119 F CA -0.398 57.617 58.000 0.024 0.000 1.112 119 F CB 0.759 39.760 39.000 0.001 0.000 1.126 119 F HN 0.401 nan 8.300 nan 0.000 0.481 120 K N 7.172 127.173 120.400 -0.664 0.000 2.640 120 K HA 0.292 4.614 4.320 0.003 0.000 0.245 120 K C -1.265 174.949 176.600 -0.643 0.000 0.962 120 K CA -0.634 55.407 56.287 -0.411 0.000 0.896 120 K CB 1.492 33.895 32.500 -0.162 0.000 1.147 120 K HN 0.684 nan 8.250 nan 0.000 0.445 121 c N 2.829 121.060 118.600 -0.614 0.000 2.601 121 c HA 0.272 4.843 4.570 0.003 0.000 0.409 121 c C 1.507 175.465 174.090 -0.220 0.000 1.293 121 c CA -0.228 55.752 56.329 -0.581 0.000 2.101 121 c CB -0.124 41.933 42.510 -0.755 0.000 2.639 121 c HN 0.780 nan 8.230 nan 0.000 0.592 122 V N 3.404 123.201 119.914 -0.195 0.000 3.484 122 V HA 0.224 4.346 4.120 0.003 0.000 0.252 122 V C 0.816 176.890 176.094 -0.033 0.000 1.282 122 V CA 0.567 62.815 62.300 -0.085 0.000 1.104 122 V CB 0.010 31.776 31.823 -0.095 0.000 0.868 122 V HN 0.888 nan 8.190 nan 0.000 0.457 123 T N 3.434 117.961 114.554 -0.046 0.000 2.815 123 T HA 0.448 4.800 4.350 0.003 0.000 0.289 123 T C -0.537 174.183 174.700 0.034 0.000 1.000 123 T CA -0.573 61.531 62.100 0.007 0.000 0.958 123 T CB 1.135 70.003 68.868 0.000 0.000 0.944 123 T HN 0.547 nan 8.240 nan 0.000 0.442 124 K N 2.914 123.381 120.400 0.112 0.000 2.206 124 K HA 0.740 5.062 4.320 0.003 0.000 0.264 124 K C -0.520 176.186 176.600 0.177 0.000 0.967 124 K CA -1.132 55.274 56.287 0.198 0.000 0.844 124 K CB 1.191 33.892 32.500 0.335 0.000 1.099 124 K HN 0.341 nan 8.250 nan 0.000 0.441 125 L N -0.824 120.511 121.223 0.187 0.000 2.344 125 L HA 0.538 4.880 4.340 0.003 0.000 0.272 125 L C -0.749 176.269 176.870 0.247 0.000 1.035 125 L CA -0.308 54.647 54.840 0.191 0.000 0.807 125 L CB 1.178 43.329 42.059 0.152 0.000 1.237 125 L HN 0.700 nan 8.230 nan 0.000 0.442 126 E N 1.294 121.633 120.200 0.232 0.000 2.199 126 E HA 0.663 5.015 4.350 0.003 0.000 0.269 126 E C -0.696 176.018 176.600 0.190 0.000 0.899 126 E CA -0.808 55.726 56.400 0.223 0.000 0.772 126 E CB 2.032 31.824 29.700 0.154 0.000 1.155 126 E HN 0.968 nan 8.360 nan 0.000 0.408 127 G N 2.591 111.497 108.800 0.177 0.000 2.422 127 G HA2 0.452 4.414 3.960 0.003 0.000 0.317 127 G HA3 0.452 4.414 3.960 0.003 0.000 0.317 127 G C -0.482 174.319 174.900 -0.164 0.000 1.210 127 G CA -0.535 44.381 45.100 -0.307 0.000 0.930 127 G HN 0.242 nan 8.290 nan 0.000 0.468 128 K N 1.355 121.653 120.400 -0.170 0.000 2.350 128 K HA 0.689 5.011 4.320 0.003 0.000 0.241 128 K C -0.510 176.036 176.600 -0.090 0.000 0.994 128 K CA -0.856 55.383 56.287 -0.079 0.000 0.839 128 K CB 2.826 35.303 32.500 -0.038 0.000 1.244 128 K HN 0.614 nan 8.250 nan 0.000 0.443 129 I N -2.436 118.101 120.570 -0.055 0.000 2.828 129 I HA 0.549 4.721 4.170 0.003 0.000 0.302 129 I C -0.871 175.201 176.117 -0.074 0.000 1.101 129 I CA -1.320 59.954 61.300 -0.044 0.000 1.031 129 I CB 2.114 40.110 38.000 -0.006 0.000 1.231 129 I HN 0.135 nan 8.210 nan 0.000 0.427 130 V N 3.986 123.838 119.914 -0.102 0.000 2.357 130 V HA 0.468 4.590 4.120 0.003 0.000 0.284 130 V C -0.197 175.850 176.094 -0.079 0.000 1.018 130 V CA -0.272 61.893 62.300 -0.225 0.000 0.841 130 V CB 0.968 32.374 31.823 -0.696 0.000 0.991 130 V HN 0.899 nan 8.190 nan 0.000 0.437 131 Q N 2.301 122.089 119.800 -0.020 0.000 2.990 131 Q HA 0.519 4.861 4.340 0.003 0.000 0.255 131 Q C 0.410 176.511 176.000 0.168 0.000 1.040 131 Q CA -0.663 55.232 55.803 0.155 0.000 0.897 131 Q CB 1.141 29.987 28.738 0.180 0.000 1.429 131 Q HN 0.571 nan 8.270 nan 0.000 0.497 132 Y N 0.469 120.753 120.300 -0.027 0.000 2.314 132 Y HA -0.131 4.421 4.550 0.003 0.000 0.293 132 Y C 1.434 177.314 175.900 -0.034 0.000 1.129 132 Y CA 0.865 58.953 58.100 -0.019 0.000 1.201 132 Y CB 0.189 38.650 38.460 0.000 0.000 0.999 132 Y HN 0.648 nan 8.280 nan 0.000 0.541 133 E N 0.362 120.652 120.200 0.151 0.000 2.405 133 E HA -0.059 4.293 4.350 0.003 0.000 0.194 133 E C 0.069 176.672 176.600 0.006 0.000 1.149 133 E CA 0.666 57.099 56.400 0.056 0.000 0.933 133 E CB -0.564 29.155 29.700 0.032 0.000 1.028 133 E HN 0.578 nan 8.360 nan 0.000 0.487 134 N N -0.440 118.244 118.700 -0.026 0.000 2.211 134 N HA 0.202 4.944 4.740 0.003 0.000 0.216 134 N C -0.436 174.990 175.510 -0.139 0.000 1.240 134 N CA -0.348 52.647 53.050 -0.091 0.000 0.895 134 N CB 0.706 39.111 38.487 -0.136 0.000 1.102 134 N HN 0.050 nan 8.380 nan 0.000 0.498 135 L N 1.702 122.838 121.223 -0.144 0.000 2.350 135 L HA 0.392 4.733 4.340 0.003 0.000 0.275 135 L C -0.148 176.635 176.870 -0.145 0.000 1.099 135 L CA -0.245 54.472 54.840 -0.205 0.000 0.808 135 L CB 1.149 43.067 42.059 -0.234 0.000 1.149 135 L HN 0.036 nan 8.230 nan 0.000 0.442 136 K N 2.979 123.249 120.400 -0.217 0.000 2.571 136 K HA 0.296 4.618 4.320 0.003 0.000 0.252 136 K C -2.038 174.445 176.600 -0.196 0.000 0.956 136 K CA -0.648 55.567 56.287 -0.120 0.000 0.822 136 K CB 1.485 33.955 32.500 -0.049 0.000 1.286 136 K HN 0.302 nan 8.250 nan 0.000 0.439 137 Y N 0.956 121.250 120.300 -0.010 0.000 2.323 137 Y HA 0.306 4.859 4.550 0.004 0.000 0.331 137 Y C 0.389 176.284 175.900 -0.007 0.000 1.092 137 Y CA -0.376 57.721 58.100 -0.005 0.000 1.150 137 Y CB 2.162 40.615 38.460 -0.011 0.000 1.200 137 Y HN 0.405 nan 8.280 nan 0.000 0.472 138 S N 2.612 118.393 115.700 0.135 0.000 2.462 138 S HA 0.695 5.166 4.470 0.003 0.000 0.294 138 S C -0.852 173.788 174.600 0.067 0.000 1.144 138 S CA -0.718 57.529 58.200 0.077 0.000 1.088 138 S CB 0.768 63.993 63.200 0.041 0.000 1.009 138 S HN 0.381 nan 8.310 nan 0.000 0.484 139 V N 4.578 124.515 119.914 0.039 0.000 2.623 139 V HA 0.461 4.582 4.120 0.003 0.000 0.304 139 V C -0.658 175.432 176.094 -0.006 0.000 1.054 139 V CA -0.756 61.551 62.300 0.012 0.000 0.882 139 V CB 1.795 33.615 31.823 -0.005 0.000 1.002 139 V HN 0.707 nan 8.190 nan 0.000 0.424 140 I N 4.721 125.282 120.570 -0.016 0.000 2.353 140 I HA 0.442 4.614 4.170 0.003 0.000 0.293 140 I C -0.337 175.755 176.117 -0.041 0.000 0.992 140 I CA -0.211 61.074 61.300 -0.024 0.000 1.268 140 I CB 1.963 39.947 38.000 -0.027 0.000 1.387 140 I HN 0.388 nan 8.210 nan 0.000 0.478 141 V N 6.210 126.099 119.914 -0.042 0.000 2.326 141 V HA 0.379 4.501 4.120 0.003 0.000 0.281 141 V C 0.107 176.161 176.094 -0.067 0.000 1.015 141 V CA -0.498 61.765 62.300 -0.061 0.000 0.823 141 V CB 1.403 33.190 31.823 -0.059 0.000 1.009 141 V HN 0.733 nan 8.190 nan 0.000 0.436 142 T N 4.476 118.973 114.554 -0.093 0.000 2.807 142 T HA 0.682 5.034 4.350 0.003 0.000 0.279 142 T C -0.146 174.458 174.700 -0.160 0.000 0.993 142 T CA -0.184 61.833 62.100 -0.138 0.000 0.970 142 T CB 1.941 70.737 68.868 -0.121 0.000 0.950 142 T HN 0.342 nan 8.240 nan 0.000 0.441 156 T N 0.743 115.289 114.554 -0.013 0.000 2.700 156 T HA 0.707 5.059 4.350 0.003 0.000 0.307 156 T C -1.730 172.947 174.700 -0.038 0.000 1.580 156 T CA -0.372 61.706 62.100 -0.036 0.000 0.992 156 T CB 2.024 70.869 68.868 -0.039 0.000 1.577 156 T HN 0.918 nan 8.240 nan 0.000 0.496 157 E N 0.097 120.241 120.200 -0.094 0.000 2.296 157 E HA 0.393 4.744 4.350 0.003 0.000 0.224 157 E C -1.001 175.532 176.600 -0.112 0.000 0.949 157 E CA -0.810 55.551 56.400 -0.065 0.000 0.879 157 E CB 0.131 29.837 29.700 0.010 0.000 1.922 157 E HN 0.878 nan 8.360 nan 0.000 0.437 158 H N -0.095 118.979 119.070 0.007 0.000 3.174 158 H HA 0.228 4.786 4.556 0.003 0.000 0.323 158 H C -0.106 175.224 175.328 0.004 0.000 1.022 158 H CA 0.861 56.912 56.048 0.006 0.000 1.322 158 H CB -0.303 29.463 29.762 0.008 0.000 1.229 158 H HN 0.487 nan 8.280 nan 0.000 0.597 159 G N 1.477 110.290 108.800 0.020 0.000 2.682 159 G HA2 0.400 4.362 3.960 0.003 0.000 0.300 159 G HA3 0.400 4.362 3.960 0.003 0.000 0.300 159 G C -0.990 173.928 174.900 0.030 0.000 1.391 159 G CA -0.644 44.442 45.100 -0.023 0.000 0.990 159 G HN 0.719 nan 8.290 nan 0.000 0.501 160 T N 1.913 116.482 114.554 0.025 0.000 2.875 160 T HA 0.495 4.847 4.350 0.003 0.000 0.284 160 T C 0.223 174.927 174.700 0.008 0.000 0.995 160 T CA -0.222 61.895 62.100 0.027 0.000 1.060 160 T CB 0.661 69.549 68.868 0.034 0.000 0.967 160 T HN 0.265 nan 8.240 nan 0.000 0.476 161 I N 3.358 123.934 120.570 0.011 0.000 2.359 161 I HA 0.407 4.579 4.170 0.003 0.000 0.284 161 I C 0.538 176.660 176.117 0.008 0.000 1.018 161 I CA -0.845 60.459 61.300 0.007 0.000 1.173 161 I CB 0.969 38.975 38.000 0.009 0.000 1.326 161 I HN 0.610 nan 8.210 nan 0.000 0.462 162 A N 5.006 127.829 122.820 0.005 0.000 2.354 162 A HA 0.655 4.976 4.320 0.003 0.000 0.269 162 A C 0.330 177.925 177.584 0.018 0.000 1.109 162 A CA -0.252 51.789 52.037 0.006 0.000 0.800 162 A CB 0.402 19.399 19.000 -0.005 0.000 1.045 162 A HN 0.722 nan 8.150 nan 0.000 0.489 163 T N 0.565 115.133 114.554 0.024 0.000 2.815 163 T HA 0.641 4.993 4.350 0.003 0.000 0.289 163 T C -0.350 174.379 174.700 0.049 0.000 1.000 163 T CA -0.340 61.784 62.100 0.040 0.000 0.958 163 T CB 0.202 69.089 68.868 0.031 0.000 0.944 163 T HN 0.655 nan 8.240 nan 0.000 0.442 164 I N 1.148 121.768 120.570 0.082 0.000 2.530 164 I HA 0.799 4.971 4.170 0.003 0.000 0.297 164 I C -0.052 176.167 176.117 0.170 0.000 1.011 164 I CA -1.057 60.296 61.300 0.088 0.000 1.107 164 I CB 2.279 40.302 38.000 0.037 0.000 1.285 164 I HN 0.754 nan 8.210 nan 0.000 0.436 165 T N 0.160 114.789 114.554 0.125 0.000 2.901 165 T HA 0.505 4.857 4.350 0.003 0.000 0.293 165 T C -2.002 172.770 174.700 0.121 0.000 1.084 165 T CA -1.816 60.362 62.100 0.130 0.000 1.008 165 T CB 1.985 70.901 68.868 0.080 0.000 1.170 165 T HN 0.481 nan 8.240 nan 0.000 0.509 166 P HA -0.146 nan 4.420 nan 0.000 0.217 166 P C 1.029 178.442 177.300 0.190 0.000 1.148 166 P CA 1.241 64.400 63.100 0.097 0.000 0.828 166 P CB 0.249 31.934 31.700 -0.024 0.000 0.783 167 Q N -1.099 118.802 119.800 0.168 0.000 2.391 167 Q HA 0.234 4.576 4.340 0.003 0.000 0.211 167 Q C 0.907 176.953 176.000 0.078 0.000 0.908 167 Q CA 0.599 56.486 55.803 0.141 0.000 0.920 167 Q CB 0.603 29.406 28.738 0.109 0.000 1.056 167 Q HN 0.198 nan 8.270 nan 0.000 0.523 168 A N 1.551 124.409 122.820 0.064 0.000 3.409 168 A HA 0.337 4.659 4.320 0.003 0.000 0.282 168 A C -2.289 175.312 177.584 0.028 0.000 1.064 168 A CA -0.791 51.268 52.037 0.037 0.000 0.889 168 A CB 0.572 19.591 19.000 0.031 0.000 1.251 168 A HN -0.080 nan 8.150 nan 0.000 0.538 169 P HA 0.126 nan 4.420 nan 0.000 0.257 169 P C -0.051 177.234 177.300 -0.026 0.000 1.325 169 P CA 0.525 63.624 63.100 -0.002 0.000 0.850 169 P CB 0.048 31.741 31.700 -0.012 0.000 1.324 170 T N -0.965 113.578 114.554 -0.019 0.000 2.770 170 T HA 0.440 4.792 4.350 0.003 0.000 0.297 170 T C -0.027 174.661 174.700 -0.021 0.000 0.997 170 T CA -0.302 61.779 62.100 -0.031 0.000 0.949 170 T CB 0.860 69.712 68.868 -0.026 0.000 0.941 170 T HN -0.210 nan 8.240 nan 0.000 0.457 171 S N 3.100 118.784 115.700 -0.026 0.000 2.519 171 S HA 0.369 4.841 4.470 0.003 0.000 0.309 171 S C 0.052 174.640 174.600 -0.019 0.000 1.100 171 S CA -1.037 57.154 58.200 -0.016 0.000 1.059 171 S CB 1.029 64.223 63.200 -0.011 0.000 1.008 171 S HN 0.796 nan 8.310 nan 0.000 0.478 172 E N 3.236 123.430 120.200 -0.010 0.000 2.280 172 E HA 0.695 5.047 4.350 0.003 0.000 0.264 172 E C -0.767 175.833 176.600 0.001 0.000 1.064 172 E CA -0.710 55.687 56.400 -0.005 0.000 0.900 172 E CB 1.330 31.032 29.700 0.003 0.000 1.123 172 E HN 0.434 nan 8.360 nan 0.000 0.418 173 I N 0.511 121.083 120.570 0.005 0.000 2.753 173 I HA 0.022 4.194 4.170 0.003 0.000 0.291 173 I C -1.219 174.909 176.117 0.018 0.000 1.425 173 I CA -0.789 60.516 61.300 0.008 0.000 1.039 173 I CB 2.563 40.562 38.000 -0.003 0.000 1.349 173 I HN 0.361 nan 8.210 nan 0.000 0.430 174 Q N 6.341 126.157 119.800 0.026 0.000 2.465 174 Q HA 0.517 4.859 4.340 0.003 0.000 0.237 174 Q C -0.975 175.056 176.000 0.052 0.000 1.051 174 Q CA -0.295 55.530 55.803 0.037 0.000 0.874 174 Q CB 1.442 30.199 28.738 0.031 0.000 1.207 174 Q HN 0.501 nan 8.270 nan 0.000 0.508 175 L N 2.507 123.771 121.223 0.069 0.000 2.275 175 L HA 0.350 4.692 4.340 0.003 0.000 0.288 175 L C 0.581 177.531 176.870 0.133 0.000 1.046 175 L CA -0.583 54.320 54.840 0.104 0.000 0.805 175 L CB 1.246 43.361 42.059 0.093 0.000 1.193 175 L HN 0.448 nan 8.230 nan 0.000 0.426 176 T N -1.487 113.144 114.554 0.128 0.000 2.901 176 T HA 0.189 4.541 4.350 0.003 0.000 0.301 176 T C 0.267 175.039 174.700 0.120 0.000 1.012 176 T CA -0.301 61.858 62.100 0.099 0.000 1.135 176 T CB 1.414 70.320 68.868 0.064 0.000 0.936 176 T HN 0.811 nan 8.240 nan 0.000 0.539 177 D N -0.020 120.408 120.400 0.047 0.000 2.202 177 D HA -0.187 4.455 4.640 0.003 0.000 0.165 177 D C 0.157 176.372 176.300 -0.142 0.000 1.170 177 D CA 1.387 55.356 54.000 -0.052 0.000 1.110 177 D CB -1.367 39.396 40.800 -0.062 0.000 1.160 177 D HN 0.786 nan 8.370 nan 0.000 0.496 178 Y N -0.670 119.638 120.300 0.013 0.000 2.512 178 Y HA 0.430 4.982 4.550 0.003 0.000 0.268 178 Y C 1.667 177.574 175.900 0.011 0.000 1.102 178 Y CA 0.741 58.846 58.100 0.008 0.000 1.261 178 Y CB 1.462 39.924 38.460 0.004 0.000 1.250 178 Y HN 0.243 nan 8.280 nan 0.000 0.506 179 G N 1.212 110.110 108.800 0.163 0.000 2.681 179 G HA2 -0.069 3.893 3.960 0.003 0.000 0.220 179 G HA3 -0.069 3.893 3.960 0.003 0.000 0.220 179 G C -0.117 174.838 174.900 0.091 0.000 1.353 179 G CA -0.757 44.403 45.100 0.100 0.000 0.872 179 G HN 0.633 nan 8.290 nan 0.000 0.557 180 A N -0.692 122.167 122.820 0.066 0.000 2.555 180 A HA 0.553 4.875 4.320 0.003 0.000 0.233 180 A C 0.426 178.040 177.584 0.050 0.000 1.060 180 A CA 1.290 53.358 52.037 0.051 0.000 0.759 180 A CB 0.349 19.376 19.000 0.045 0.000 0.995 180 A HN 2.263 nan 8.150 nan 0.000 0.506 181 L N 1.831 123.071 121.223 0.028 0.000 2.639 181 L HA 0.456 4.798 4.340 0.003 0.000 0.264 181 L C -0.771 176.096 176.870 -0.005 0.000 0.948 181 L CA -0.401 54.445 54.840 0.010 0.000 0.912 181 L CB 1.998 44.045 42.059 -0.020 0.000 1.294 181 L HN 0.708 nan 8.230 nan 0.000 0.412 182 T N 5.268 119.817 114.554 -0.009 0.000 2.845 182 T HA 0.538 4.889 4.350 0.003 0.000 0.288 182 T C 0.036 174.702 174.700 -0.057 0.000 0.980 182 T CA -0.304 61.778 62.100 -0.029 0.000 1.071 182 T CB 1.457 70.306 68.868 -0.031 0.000 0.941 182 T HN 0.410 nan 8.240 nan 0.000 0.487 183 L N 2.270 123.457 121.223 -0.060 0.000 2.387 183 L HA 0.666 5.008 4.340 0.003 0.000 0.266 183 L C -0.067 176.748 176.870 -0.091 0.000 1.059 183 L CA -0.618 54.175 54.840 -0.079 0.000 0.801 183 L CB 1.134 43.152 42.059 -0.068 0.000 1.223 183 L HN 0.586 nan 8.230 nan 0.000 0.456 184 D N 0.564 120.897 120.400 -0.112 0.000 2.354 184 D HA 0.308 4.950 4.640 0.003 0.000 0.230 184 D C -1.640 174.584 176.300 -0.125 0.000 1.361 184 D CA -0.183 53.745 54.000 -0.120 0.000 0.992 184 D CB 1.063 41.769 40.800 -0.157 0.000 1.409 184 D HN 0.366 nan 8.370 nan 0.000 0.573 185 c N 1.841 120.370 118.600 -0.119 0.000 2.614 185 c HA 0.974 5.546 4.570 0.003 0.000 0.320 185 c C -0.404 173.592 174.090 -0.156 0.000 1.200 185 c CA -0.649 55.588 56.329 -0.154 0.000 1.700 185 c CB 1.234 43.630 42.510 -0.190 0.000 2.275 185 c HN 0.687 nan 8.230 nan 0.000 0.492 186 S N 1.149 116.737 115.700 -0.186 0.000 2.543 186 S HA 0.628 5.100 4.470 0.003 0.000 0.271 186 S C -3.217 171.263 174.600 -0.199 0.000 1.148 186 S CA -0.928 57.172 58.200 -0.167 0.000 0.914 186 S CB 1.497 64.638 63.200 -0.097 0.000 1.096 186 S HN 0.611 nan 8.310 nan 0.000 0.471 187 P HA 0.137 nan 4.420 nan 0.000 0.269 187 P C -0.138 177.119 177.300 -0.072 0.000 1.211 187 P CA -0.141 62.892 63.100 -0.111 0.000 0.781 187 P CB 0.796 32.545 31.700 0.081 0.000 0.877 188 R N -0.230 120.243 120.500 -0.046 0.000 2.493 188 R HA 0.150 4.492 4.340 0.003 0.000 0.177 188 R C -0.029 176.222 176.300 -0.081 0.000 0.861 188 R CA 0.663 56.731 56.100 -0.053 0.000 1.083 188 R CB 0.364 30.649 30.300 -0.026 0.000 1.328 188 R HN 0.441 nan 8.270 nan 0.000 0.615 189 T N 0.737 115.216 114.554 -0.126 0.000 2.930 189 T HA 0.600 4.951 4.350 0.003 0.000 0.313 189 T C -0.481 174.106 174.700 -0.190 0.000 1.019 189 T CA -0.333 61.636 62.100 -0.217 0.000 1.004 189 T CB 1.680 70.266 68.868 -0.468 0.000 0.987 189 T HN 0.477 nan 8.240 nan 0.000 0.456 190 G N 2.502 111.227 108.800 -0.124 0.000 2.899 190 G HA2 0.620 4.582 3.960 0.003 0.000 0.137 190 G HA3 0.620 4.582 3.960 0.003 0.000 0.137 190 G C -1.842 172.937 174.900 -0.201 0.000 1.198 190 G CA -0.577 44.446 45.100 -0.129 0.000 1.126 190 G HN 0.586 nan 8.290 nan 0.000 0.589 191 L N 0.715 121.688 121.223 -0.417 0.000 2.362 191 L HA 0.484 4.826 4.340 0.003 0.000 0.271 191 L C -1.206 175.207 176.870 -0.761 0.000 1.002 191 L CA -0.745 53.702 54.840 -0.654 0.000 0.818 191 L CB 2.330 43.759 42.059 -1.049 0.000 1.298 191 L HN 0.444 nan 8.230 nan 0.000 0.420 192 D N 1.839 121.929 120.400 -0.517 0.000 2.522 192 D HA 0.155 4.797 4.640 0.003 0.000 0.218 192 D C 0.711 176.804 176.300 -0.345 0.000 1.149 192 D CA -0.201 53.587 54.000 -0.353 0.000 0.981 192 D CB 0.267 40.975 40.800 -0.154 0.000 1.041 192 D HN 0.205 nan 8.370 nan 0.000 0.518 193 F N 1.071 120.955 119.950 -0.109 0.000 2.605 193 F HA -0.049 4.480 4.527 0.003 0.000 0.296 193 F C 1.957 177.730 175.800 -0.045 0.000 1.146 193 F CA 0.475 58.416 58.000 -0.098 0.000 1.478 193 F CB -0.849 38.071 39.000 -0.133 0.000 1.107 193 F HN 0.386 nan 8.300 nan 0.000 0.600 194 N N -0.500 118.244 118.700 0.073 0.000 2.467 194 N HA -0.110 4.632 4.740 0.003 0.000 0.184 194 N C 1.770 177.316 175.510 0.060 0.000 1.106 194 N CA 0.157 53.250 53.050 0.070 0.000 0.892 194 N CB 0.154 38.675 38.487 0.056 0.000 0.969 194 N HN 0.064 nan 8.380 nan 0.000 0.454 195 E N -0.503 119.723 120.200 0.042 0.000 2.536 195 E HA 0.166 4.517 4.350 0.003 0.000 0.220 195 E C -0.632 176.002 176.600 0.058 0.000 0.876 195 E CA 0.301 56.744 56.400 0.072 0.000 1.190 195 E CB 0.668 30.418 29.700 0.083 0.000 1.191 195 E HN 0.119 nan 8.360 nan 0.000 0.557 196 M N 1.551 121.157 119.600 0.011 0.000 2.294 196 M HA 0.392 4.874 4.480 0.003 0.000 0.335 196 M C -0.192 176.137 176.300 0.048 0.000 1.079 196 M CA -0.884 54.405 55.300 -0.019 0.000 0.982 196 M CB 1.779 34.322 32.600 -0.095 0.000 1.651 196 M HN -0.329 nan 8.290 nan 0.000 0.437 197 V N 3.515 123.426 119.914 -0.005 0.000 2.732 197 V HA 0.485 4.606 4.120 0.003 0.000 0.310 197 V C -0.416 175.652 176.094 -0.043 0.000 1.053 197 V CA -1.002 61.245 62.300 -0.087 0.000 0.957 197 V CB 2.193 33.811 31.823 -0.341 0.000 1.018 197 V HN 0.729 nan 8.190 nan 0.000 0.452 198 L N 4.074 125.270 121.223 -0.046 0.000 2.275 198 L HA 0.610 4.952 4.340 0.003 0.000 0.288 198 L C -0.712 176.158 176.870 -0.001 0.000 1.046 198 L CA 0.037 54.892 54.840 0.025 0.000 0.805 198 L CB 1.001 43.082 42.059 0.037 0.000 1.193 198 L HN 0.630 nan 8.230 nan 0.000 0.426 199 L N 4.614 125.907 121.223 0.117 0.000 2.329 199 L HA 0.708 5.050 4.340 0.003 0.000 0.279 199 L C -0.597 176.458 176.870 0.307 0.000 1.014 199 L CA 0.240 55.192 54.840 0.187 0.000 0.814 199 L CB 1.984 44.214 42.059 0.284 0.000 1.257 199 L HN 0.759 nan 8.230 nan 0.000 0.424 200 T N 5.461 120.176 114.554 0.267 0.000 2.930 200 T HA 0.387 4.739 4.350 0.003 0.000 0.313 200 T C -0.545 174.326 174.700 0.286 0.000 1.019 200 T CA -0.220 62.050 62.100 0.282 0.000 1.004 200 T CB 0.813 69.780 68.868 0.165 0.000 0.987 200 T HN 0.623 nan 8.240 nan 0.000 0.456 201 M N 4.429 124.273 119.600 0.407 0.000 2.044 201 M HA 0.434 4.916 4.480 0.003 0.000 0.333 201 M C 0.147 176.621 176.300 0.291 0.000 1.004 201 M CA -0.150 55.326 55.300 0.294 0.000 0.954 201 M CB 0.230 32.935 32.600 0.175 0.000 1.468 201 M HN 0.659 nan 8.290 nan 0.000 0.414 202 K N 1.282 121.796 120.400 0.190 0.000 1.751 202 K HA -0.277 4.045 4.320 0.003 0.000 0.134 202 K C 0.835 177.520 176.600 0.143 0.000 1.167 202 K CA 2.542 58.922 56.287 0.155 0.000 0.330 202 K CB -0.824 31.774 32.500 0.163 0.000 0.663 202 K HN 0.873 nan 8.250 nan 0.000 0.817 203 E N 2.080 122.360 120.200 0.133 0.000 2.481 203 E HA 0.004 4.356 4.350 0.003 0.000 0.195 203 E C -0.318 176.292 176.600 0.016 0.000 1.047 203 E CA 0.985 57.426 56.400 0.069 0.000 0.867 203 E CB 0.215 29.945 29.700 0.051 0.000 0.858 203 E HN 0.345 nan 8.360 nan 0.000 0.513 204 K N 0.613 121.037 120.400 0.039 0.000 2.208 204 K HA 0.453 4.775 4.320 0.003 0.000 0.247 204 K C -0.831 175.632 176.600 -0.228 0.000 0.953 204 K CA -0.696 55.425 56.287 -0.277 0.000 0.837 204 K CB 2.054 34.127 32.500 -0.711 0.000 1.131 204 K HN -0.181 nan 8.250 nan 0.000 0.431 205 S N 1.395 116.860 115.700 -0.391 0.000 2.530 205 S HA 0.371 4.843 4.470 0.003 0.000 0.322 205 S C -0.803 173.643 174.600 -0.257 0.000 1.085 205 S CA -0.891 57.235 58.200 -0.122 0.000 1.096 205 S CB 0.475 63.634 63.200 -0.068 0.000 0.988 205 S HN 0.406 nan 8.310 nan 0.000 0.466 206 W N 2.443 123.773 121.300 0.049 0.000 2.169 206 W HA 0.644 5.305 4.660 0.002 0.000 0.447 206 W C -0.478 176.060 176.519 0.031 0.000 1.829 206 W CA -0.794 56.574 57.345 0.039 0.000 2.025 206 W CB 0.619 30.110 29.460 0.053 0.000 1.542 206 W HN 0.395 nan 8.180 nan 0.000 0.727 207 L N 1.649 123.042 121.223 0.283 0.000 2.611 207 L HA 0.405 4.747 4.340 0.003 0.000 0.263 207 L C -0.961 175.936 176.870 0.043 0.000 0.969 207 L CA -0.417 54.510 54.840 0.146 0.000 0.894 207 L CB 0.816 42.960 42.059 0.140 0.000 1.229 207 L HN 0.169 nan 8.230 nan 0.000 0.416 208 V N 0.108 120.032 119.914 0.017 0.000 3.040 208 V HA 0.622 4.744 4.120 0.003 0.000 0.312 208 V C -0.185 175.916 176.094 0.012 0.000 1.115 208 V CA -0.765 61.505 62.300 -0.050 0.000 0.998 208 V CB 1.819 33.632 31.823 -0.018 0.000 1.042 208 V HN 0.679 nan 8.190 nan 0.000 0.433 209 H N 2.166 121.267 119.070 0.053 0.000 2.929 209 H HA 0.160 4.717 4.556 0.003 0.000 0.317 209 H C 0.909 176.390 175.328 0.255 0.000 1.031 209 H CA 0.488 56.607 56.048 0.118 0.000 1.466 209 H CB 1.364 31.176 29.762 0.083 0.000 1.482 209 H HN 0.788 nan 8.280 nan 0.000 0.561 210 K N 2.179 122.751 120.400 0.285 0.000 2.049 210 K HA -0.283 4.039 4.320 0.003 0.000 0.219 210 K C 1.874 178.678 176.600 0.340 0.000 1.056 210 K CA 1.631 58.086 56.287 0.280 0.000 0.946 210 K CB 0.167 32.775 32.500 0.180 0.000 0.723 210 K HN 0.549 nan 8.250 nan 0.000 0.453 211 Q N -0.306 119.653 119.800 0.265 0.000 2.061 211 Q HA -0.207 4.135 4.340 0.003 0.000 0.204 211 Q C 1.721 177.848 176.000 0.212 0.000 0.984 211 Q CA 1.831 57.747 55.803 0.188 0.000 0.846 211 Q CB -0.649 28.167 28.738 0.130 0.000 0.902 211 Q HN 0.487 nan 8.270 nan 0.000 0.421 212 W N 0.671 122.037 121.300 0.109 0.000 2.301 212 W HA -0.330 4.332 4.660 0.003 0.000 0.325 212 W C 2.119 178.704 176.519 0.110 0.000 1.250 212 W CA 2.434 59.837 57.345 0.097 0.000 1.261 212 W CB -1.001 28.539 29.460 0.134 0.000 1.157 212 W HN 0.217 nan 8.180 nan 0.000 0.473 213 F N 0.859 120.991 119.950 0.303 0.000 2.120 213 F HA -0.231 4.297 4.527 0.002 0.000 0.300 213 F C 1.715 177.424 175.800 -0.152 0.000 1.095 213 F CA 2.089 60.118 58.000 0.050 0.000 1.249 213 F CB -0.813 38.313 39.000 0.210 0.000 0.995 213 F HN -0.146 nan 8.300 nan 0.000 0.480 214 L N 0.024 121.158 121.223 -0.149 0.000 2.650 214 L HA 0.008 4.350 4.340 0.003 0.000 0.235 214 L C 0.430 177.057 176.870 -0.405 0.000 1.149 214 L CA 0.848 55.462 54.840 -0.376 0.000 0.887 214 L CB -0.462 41.513 42.059 -0.139 0.000 1.021 214 L HN 0.046 nan 8.230 nan 0.000 0.441 215 D N -1.615 118.542 120.400 -0.405 0.000 2.520 215 D HA 0.218 4.860 4.640 0.003 0.000 0.223 215 D C 0.034 176.111 176.300 -0.372 0.000 1.186 215 D CA -0.082 53.726 54.000 -0.320 0.000 0.821 215 D CB 0.472 41.132 40.800 -0.233 0.000 1.072 215 D HN 0.040 nan 8.370 nan 0.000 0.518 216 L N 2.055 122.983 121.223 -0.491 0.000 2.369 216 L HA 0.313 4.655 4.340 0.003 0.000 0.279 216 L C -1.884 174.832 176.870 -0.258 0.000 1.108 216 L CA -1.640 52.936 54.840 -0.439 0.000 0.852 216 L CB 0.023 41.762 42.059 -0.533 0.000 1.169 216 L HN -0.270 nan 8.230 nan 0.000 0.452 217 P HA 0.051 nan 4.420 nan 0.000 0.235 217 P C -1.017 176.253 177.300 -0.050 0.000 1.080 217 P CA 0.758 63.806 63.100 -0.087 0.000 1.096 217 P CB -0.034 31.619 31.700 -0.078 0.000 1.085 218 L N 4.475 125.706 121.223 0.012 0.000 2.724 218 L HA 0.366 4.708 4.340 0.003 0.000 0.258 218 L C -2.562 174.407 176.870 0.165 0.000 0.967 218 L CA -2.190 52.682 54.840 0.053 0.000 0.891 218 L CB 1.969 44.044 42.059 0.027 0.000 1.456 218 L HN -0.028 nan 8.230 nan 0.000 0.416 219 P HA -0.027 nan 4.420 nan 0.000 0.263 219 P C -1.311 176.236 177.300 0.412 0.000 1.175 219 P CA 0.252 63.401 63.100 0.081 0.000 0.761 219 P CB 0.162 31.804 31.700 -0.097 0.000 0.794 220 W N 0.043 121.546 121.300 0.338 0.000 3.003 220 W HA 0.704 5.366 4.660 0.003 0.000 0.362 220 W C -1.647 174.896 176.519 0.041 0.000 1.213 220 W CA -0.869 56.647 57.345 0.285 0.000 1.157 220 W CB 0.517 30.016 29.460 0.065 0.000 1.493 220 W HN 0.132 nan 8.180 nan 0.000 0.589 221 T N 0.826 115.546 114.554 0.278 0.000 3.012 221 T HA 0.183 4.535 4.350 0.003 0.000 0.330 221 T C -0.941 173.870 174.700 0.185 0.000 1.321 221 T CA -0.507 61.572 62.100 -0.035 0.000 1.067 221 T CB 1.961 70.501 68.868 -0.547 0.000 1.235 221 T HN 0.420 nan 8.240 nan 0.000 0.479 222 S N 2.372 118.189 115.700 0.195 0.000 2.509 222 S HA 0.400 4.872 4.470 0.003 0.000 0.287 222 S C 1.343 175.974 174.600 0.053 0.000 1.248 222 S CA 0.066 58.358 58.200 0.153 0.000 1.089 222 S CB -0.189 63.089 63.200 0.130 0.000 0.900 222 S HN 0.943 nan 8.310 nan 0.000 0.496 230 T N 4.165 118.507 114.554 -0.354 0.000 2.892 230 T HA 0.516 4.868 4.350 0.003 0.000 0.311 230 T C -0.872 173.552 174.700 -0.460 0.000 1.033 230 T CA -0.330 61.586 62.100 -0.307 0.000 0.991 230 T CB -0.008 68.725 68.868 -0.225 0.000 0.981 230 T HN 0.325 nan 8.240 nan 0.000 0.457 231 W N 3.381 124.564 121.300 -0.195 0.000 2.030 231 W HA 0.544 5.205 4.660 0.001 0.000 0.360 231 W C 0.781 176.993 176.519 -0.512 0.000 1.370 231 W CA -0.331 56.818 57.345 -0.327 0.000 1.433 231 W CB 0.551 29.807 29.460 -0.339 0.000 1.204 231 W HN 0.571 nan 8.180 nan 0.000 0.649 232 N N 0.277 118.771 118.700 -0.344 0.000 2.542 232 N HA 0.239 4.981 4.740 0.003 0.000 0.288 232 N C -1.151 174.059 175.510 -0.500 0.000 1.115 232 N CA -0.586 52.076 53.050 -0.647 0.000 0.924 232 N CB 0.740 38.376 38.487 -1.419 0.000 1.526 232 N HN 0.340 nan 8.380 nan 0.000 0.515 233 R N 2.048 122.365 120.500 -0.305 0.000 3.209 233 R HA -0.182 4.160 4.340 0.003 0.000 0.252 233 R C 0.202 176.370 176.300 -0.220 0.000 0.958 233 R CA 0.599 56.594 56.100 -0.174 0.000 0.651 233 R CB -1.637 28.629 30.300 -0.057 0.000 1.142 233 R HN 0.834 nan 8.270 nan 0.000 0.441 234 Q N 0.103 119.700 119.800 -0.339 0.000 2.167 234 Q HA -0.162 4.180 4.340 0.003 0.000 0.202 234 Q C 1.571 177.417 176.000 -0.257 0.000 0.970 234 Q CA 1.650 57.102 55.803 -0.585 0.000 0.855 234 Q CB -0.065 28.149 28.738 -0.873 0.000 0.911 234 Q HN 0.623 nan 8.270 nan 0.000 0.438 235 D N 1.524 121.843 120.400 -0.135 0.000 2.228 235 D HA -0.213 4.429 4.640 0.003 0.000 0.203 235 D C 1.726 178.027 176.300 0.000 0.000 0.988 235 D CA 0.852 54.840 54.000 -0.021 0.000 0.864 235 D CB -0.272 40.522 40.800 -0.010 0.000 0.928 235 D HN 0.290 nan 8.370 nan 0.000 0.469 236 L N -0.241 120.967 121.223 -0.025 0.000 2.189 236 L HA -0.169 4.173 4.340 0.003 0.000 0.214 236 L C 2.517 179.392 176.870 0.009 0.000 1.097 236 L CA 1.090 55.926 54.840 -0.006 0.000 0.764 236 L CB -0.179 41.875 42.059 -0.008 0.000 0.900 236 L HN 0.103 nan 8.230 nan 0.000 0.436 237 L N -2.360 118.880 121.223 0.029 0.000 2.537 237 L HA 0.156 4.498 4.340 0.003 0.000 0.224 237 L C 0.153 177.055 176.870 0.053 0.000 1.065 237 L CA -0.231 54.635 54.840 0.042 0.000 0.860 237 L CB 0.499 42.595 42.059 0.063 0.000 1.086 237 L HN -0.168 nan 8.230 nan 0.000 0.482 238 V N 0.063 120.030 119.914 0.089 0.000 2.417 238 V HA 0.465 4.586 4.120 0.003 0.000 0.291 238 V C -0.215 175.956 176.094 0.129 0.000 1.024 238 V CA -0.286 62.073 62.300 0.099 0.000 0.861 238 V CB 1.569 33.501 31.823 0.181 0.000 0.985 238 V HN 0.087 nan 8.190 nan 0.000 0.436 239 T N 4.113 118.716 114.554 0.081 0.000 2.916 239 T HA 0.714 5.066 4.350 0.003 0.000 0.292 239 T C -0.938 173.867 174.700 0.176 0.000 1.064 239 T CA -0.395 61.805 62.100 0.167 0.000 1.011 239 T CB 1.701 70.616 68.868 0.078 0.000 1.152 239 T HN 0.286 nan 8.240 nan 0.000 0.510 240 F N 0.901 120.853 119.950 0.003 0.000 2.508 240 F HA 0.615 5.144 4.527 0.003 0.000 0.325 240 F C 0.517 176.313 175.800 -0.006 0.000 1.090 240 F CA -1.025 56.974 58.000 -0.001 0.000 0.945 240 F CB 2.044 41.047 39.000 0.005 0.000 1.156 240 F HN 0.290 nan 8.300 nan 0.000 0.463 241 K N 0.193 120.663 120.400 0.116 0.000 2.450 241 K HA 0.429 4.751 4.320 0.003 0.000 0.248 241 K C -0.495 176.145 176.600 0.067 0.000 1.056 241 K CA -0.647 55.676 56.287 0.059 0.000 0.974 241 K CB 1.378 33.874 32.500 -0.007 0.000 1.334 241 K HN 0.574 nan 8.250 nan 0.000 0.516 242 T N 1.634 116.213 114.554 0.041 0.000 2.709 242 T HA -0.004 4.348 4.350 0.003 0.000 0.269 242 T C -0.056 174.671 174.700 0.046 0.000 1.008 242 T CA 0.215 62.352 62.100 0.061 0.000 1.194 242 T CB -0.106 68.809 68.868 0.078 0.000 0.986 242 T HN 0.548 nan 8.240 nan 0.000 0.508 243 A N 4.171 127.051 122.820 0.100 0.000 2.386 243 A HA 0.431 4.752 4.320 0.003 0.000 0.248 243 A C 0.312 178.032 177.584 0.227 0.000 1.082 243 A CA -0.257 51.847 52.037 0.111 0.000 0.789 243 A CB 0.209 19.279 19.000 0.117 0.000 1.025 243 A HN 0.868 nan 8.150 nan 0.000 0.490 244 H N -0.120 118.977 119.070 0.044 0.000 2.994 244 H HA 0.678 5.236 4.556 0.003 0.000 0.276 244 H C 1.225 176.570 175.328 0.027 0.000 1.575 244 H CA -0.255 55.812 56.048 0.032 0.000 1.583 244 H CB 0.537 30.314 29.762 0.026 0.000 1.735 244 H HN 0.935 nan 8.280 nan 0.000 0.901 249 E N 0.118 120.304 120.200 -0.023 0.000 2.331 249 E HA 0.779 5.131 4.350 0.003 0.000 0.275 249 E C -1.965 174.412 176.600 -0.372 0.000 0.895 249 E CA -0.612 55.681 56.400 -0.178 0.000 0.753 249 E CB 1.997 31.599 29.700 -0.165 0.000 1.216 249 E HN 0.611 nan 8.360 nan 0.000 0.434 250 A N 3.087 125.567 122.820 -0.565 0.000 2.319 250 A HA 0.573 4.895 4.320 0.003 0.000 0.310 250 A C -0.239 177.113 177.584 -0.387 0.000 1.152 250 A CA -0.622 50.915 52.037 -0.833 0.000 0.783 250 A CB 0.742 18.875 19.000 -1.444 0.000 1.184 250 A HN 0.381 nan 8.150 nan 0.000 0.474 251 V N 1.075 120.840 119.914 -0.248 0.000 3.336 251 V HA 0.935 5.056 4.120 0.003 0.000 0.314 251 V C 0.081 176.120 176.094 -0.092 0.000 1.088 251 V CA -0.139 62.081 62.300 -0.133 0.000 1.033 251 V CB 1.260 33.035 31.823 -0.080 0.000 1.181 251 V HN 1.963 nan 8.190 nan 0.000 0.449 252 V N -0.765 119.112 119.914 -0.062 0.000 3.036 252 V HA 0.495 4.616 4.120 0.003 0.000 0.288 252 V C -0.815 175.258 176.094 -0.035 0.000 1.407 252 V CA -0.919 61.356 62.300 -0.041 0.000 0.983 252 V CB 1.220 33.013 31.823 -0.050 0.000 1.128 252 V HN 1.079 nan 8.190 nan 0.000 0.439 253 L N 3.107 124.315 121.223 -0.025 0.000 2.466 253 L HA 0.685 5.027 4.340 0.003 0.000 0.257 253 L C 1.315 178.165 176.870 -0.032 0.000 1.189 253 L CA 0.750 55.575 54.840 -0.024 0.000 0.813 253 L CB 0.478 42.526 42.059 -0.018 0.000 1.118 253 L HN 1.048 nan 8.230 nan 0.000 0.471 254 G N -0.007 108.776 108.800 -0.028 0.000 2.563 254 G HA2 0.167 4.129 3.960 0.003 0.000 0.283 254 G HA3 0.167 4.129 3.960 0.003 0.000 0.283 254 G C -0.004 174.876 174.900 -0.033 0.000 1.309 254 G CA -0.401 44.681 45.100 -0.031 0.000 1.022 254 G HN 0.621 nan 8.290 nan 0.000 0.501 255 S N -0.973 114.708 115.700 -0.031 0.000 2.817 255 S HA -0.066 4.406 4.470 0.003 0.000 0.333 255 S C 1.261 175.848 174.600 -0.022 0.000 1.227 255 S CA 0.166 58.350 58.200 -0.026 0.000 1.027 255 S CB 0.494 63.689 63.200 -0.009 0.000 0.732 255 S HN 0.522 nan 8.310 nan 0.000 0.499 256 Q N 2.534 122.314 119.800 -0.033 0.000 2.402 256 Q HA 0.103 4.444 4.340 0.003 0.000 0.206 256 Q C 1.972 177.934 176.000 -0.064 0.000 0.919 256 Q CA 0.382 56.157 55.803 -0.045 0.000 0.923 256 Q CB -0.239 28.465 28.738 -0.057 0.000 1.048 256 Q HN 0.776 nan 8.270 nan 0.000 0.515 257 E N 0.137 120.306 120.200 -0.052 0.000 2.181 257 E HA -0.244 4.108 4.350 0.003 0.000 0.225 257 E C 1.703 178.257 176.600 -0.078 0.000 1.073 257 E CA 1.940 58.287 56.400 -0.089 0.000 0.916 257 E CB -0.311 29.440 29.700 0.085 0.000 0.793 257 E HN 0.479 nan 8.360 nan 0.000 0.472 258 G N 0.247 109.087 108.800 0.067 0.000 2.394 258 G HA2 -0.106 3.856 3.960 0.003 0.000 0.215 258 G HA3 -0.106 3.856 3.960 0.003 0.000 0.215 258 G C 1.724 176.660 174.900 0.059 0.000 1.165 258 G CA 1.316 46.494 45.100 0.129 0.000 0.784 258 G HN 0.419 nan 8.290 nan 0.000 0.535 259 A N 0.224 123.048 122.820 0.007 0.000 1.948 259 A HA -0.079 4.243 4.320 0.003 0.000 0.220 259 A C 2.334 179.907 177.584 -0.020 0.000 1.177 259 A CA 2.263 54.297 52.037 -0.005 0.000 0.636 259 A CB -0.327 18.659 19.000 -0.023 0.000 0.815 259 A HN 0.377 nan 8.150 nan 0.000 0.449 260 M N -1.611 117.940 119.600 -0.083 0.000 2.098 260 M HA -0.036 4.446 4.480 0.003 0.000 0.262 260 M C 2.036 178.275 176.300 -0.102 0.000 1.072 260 M CA 1.514 56.734 55.300 -0.135 0.000 1.133 260 M CB -0.496 31.936 32.600 -0.281 0.000 1.344 260 M HN 0.527 nan 8.290 nan 0.000 0.414 261 H N -0.436 118.603 119.070 -0.052 0.000 2.353 261 H HA -0.135 4.423 4.556 0.002 0.000 0.298 261 H C 2.073 177.406 175.328 0.008 0.000 1.103 261 H CA 2.284 58.314 56.048 -0.030 0.000 1.293 261 H CB -1.150 28.642 29.762 0.050 0.000 1.372 261 H HN 0.521 nan 8.280 nan 0.000 0.501 262 T N -1.363 113.276 114.554 0.142 0.000 2.833 262 T HA -0.028 4.323 4.350 0.003 0.000 0.269 262 T C 2.267 177.016 174.700 0.082 0.000 1.054 262 T CA 1.171 63.329 62.100 0.097 0.000 1.135 262 T CB -0.374 68.540 68.868 0.077 0.000 0.869 262 T HN 0.348 nan 8.240 nan 0.000 0.466 263 A N 1.682 124.547 122.820 0.074 0.000 1.930 263 A HA 0.362 4.684 4.320 0.003 0.000 0.215 263 A C 2.087 179.758 177.584 0.145 0.000 1.176 263 A CA 0.552 52.668 52.037 0.132 0.000 0.632 263 A CB -0.698 18.391 19.000 0.149 0.000 0.819 263 A HN 0.535 nan 8.150 nan 0.000 0.445 264 L N 0.647 121.880 121.223 0.017 0.000 2.762 264 L HA -0.023 4.319 4.340 0.003 0.000 0.250 264 L C 1.947 178.805 176.870 -0.020 0.000 1.160 264 L CA 0.222 54.984 54.840 -0.130 0.000 0.951 264 L CB -0.904 40.818 42.059 -0.562 0.000 1.148 264 L HN 0.264 nan 8.230 nan 0.000 0.424 265 T N 0.311 114.886 114.554 0.035 0.000 2.614 265 T HA -0.148 4.204 4.350 0.003 0.000 0.263 265 T C 1.966 176.703 174.700 0.062 0.000 1.055 265 T CA 1.750 63.894 62.100 0.072 0.000 1.162 265 T CB -0.292 68.616 68.868 0.067 0.000 0.863 265 T HN 0.601 nan 8.240 nan 0.000 0.414 266 G N 1.426 110.236 108.800 0.016 0.000 2.501 266 G HA2 0.114 4.076 3.960 0.003 0.000 0.220 266 G HA3 0.114 4.076 3.960 0.003 0.000 0.220 266 G C 0.605 175.513 174.900 0.014 0.000 1.114 266 G CA 0.545 45.648 45.100 0.006 0.000 0.757 266 G HN 0.743 nan 8.290 nan 0.000 0.559 267 A N 0.599 123.427 122.820 0.015 0.000 2.566 267 A HA 0.401 4.723 4.320 0.003 0.000 0.245 267 A C 0.872 178.538 177.584 0.136 0.000 1.056 267 A CA 0.198 52.271 52.037 0.059 0.000 0.757 267 A CB -0.098 18.982 19.000 0.133 0.000 0.979 267 A HN 0.169 nan 8.150 nan 0.000 0.508 268 T N 2.847 117.448 114.554 0.079 0.000 2.822 268 T HA 0.176 4.528 4.350 0.003 0.000 0.288 268 T C 0.441 175.185 174.700 0.074 0.000 0.991 268 T CA 0.751 62.889 62.100 0.064 0.000 1.176 268 T CB -0.048 68.844 68.868 0.041 0.000 0.951 268 T HN 0.803 nan 8.240 nan 0.000 0.526 269 E N 3.631 123.827 120.200 -0.005 0.000 2.349 269 E HA 0.480 4.832 4.350 0.003 0.000 0.265 269 E C -0.659 175.833 176.600 -0.181 0.000 1.064 269 E CA -0.461 55.829 56.400 -0.183 0.000 0.886 269 E CB 0.545 30.110 29.700 -0.225 0.000 1.036 269 E HN 0.532 nan 8.360 nan 0.000 0.413 270 I N 2.896 123.307 120.570 -0.266 0.000 2.619 270 I HA 0.154 4.326 4.170 0.003 0.000 0.292 270 I C -0.893 175.069 176.117 -0.259 0.000 1.100 270 I CA -1.316 59.841 61.300 -0.238 0.000 1.043 270 I CB 2.060 39.934 38.000 -0.211 0.000 1.239 270 I HN 0.602 nan 8.210 nan 0.000 0.420 271 Q N 3.760 123.415 119.800 -0.241 0.000 2.293 271 Q HA 0.461 4.803 4.340 0.003 0.000 0.263 271 Q C -0.372 175.503 176.000 -0.208 0.000 1.002 271 Q CA -0.329 55.350 55.803 -0.207 0.000 0.910 271 Q CB 0.703 29.339 28.738 -0.171 0.000 1.185 271 Q HN 0.673 nan 8.270 nan 0.000 0.401 272 T N -0.759 113.697 114.554 -0.162 0.000 2.916 272 T HA 0.800 5.151 4.350 0.003 0.000 0.292 272 T C -0.452 174.194 174.700 -0.089 0.000 1.064 272 T CA -0.718 61.307 62.100 -0.126 0.000 1.011 272 T CB 1.691 70.501 68.868 -0.097 0.000 1.152 272 T HN 0.836 nan 8.240 nan 0.000 0.510 273 S N -0.465 115.195 115.700 -0.067 0.000 2.571 273 S HA 0.652 5.124 4.470 0.003 0.000 0.238 273 S C 0.882 175.464 174.600 -0.031 0.000 1.153 273 S CA -0.092 58.080 58.200 -0.046 0.000 1.141 273 S CB 0.568 63.740 63.200 -0.047 0.000 1.133 273 S HN 2.217 nan 8.310 nan 0.000 0.464 274 G N 3.407 112.195 108.800 -0.020 0.000 4.886 274 G HA2 -0.361 3.600 3.960 0.003 0.000 0.305 274 G HA3 -0.361 3.600 3.960 0.003 0.000 0.305 274 G C 0.708 175.602 174.900 -0.009 0.000 1.483 274 G CA 0.860 45.954 45.100 -0.010 0.000 1.029 274 G HN 1.473 nan 8.290 nan 0.000 0.746 275 T N 0.310 114.855 114.554 -0.015 0.000 3.028 275 T HA 0.351 4.703 4.350 0.003 0.000 0.262 275 T C 0.763 175.449 174.700 -0.023 0.000 0.916 275 T CA 1.006 63.097 62.100 -0.015 0.000 0.873 275 T CB 0.768 69.628 68.868 -0.013 0.000 1.232 275 T HN 0.689 nan 8.240 nan 0.000 0.529 276 T N 3.210 117.747 114.554 -0.028 0.000 2.913 276 T HA 0.535 4.887 4.350 0.003 0.000 0.297 276 T C -0.319 174.356 174.700 -0.042 0.000 1.029 276 T CA 0.215 62.295 62.100 -0.033 0.000 1.104 276 T CB 0.908 69.754 68.868 -0.036 0.000 0.964 276 T HN 0.105 nan 8.240 nan 0.000 0.532 277 T N 2.537 117.070 114.554 -0.035 0.000 3.032 277 T HA 0.497 4.848 4.350 0.003 0.000 0.312 277 T C -0.564 174.081 174.700 -0.092 0.000 1.078 277 T CA -0.543 61.510 62.100 -0.078 0.000 1.028 277 T CB 0.930 69.802 68.868 0.006 0.000 1.091 277 T HN 0.404 nan 8.240 nan 0.000 0.457 278 I N 2.597 122.997 120.570 -0.283 0.000 2.525 278 I HA 0.675 4.846 4.170 0.003 0.000 0.301 278 I C -1.019 174.742 176.117 -0.594 0.000 0.992 278 I CA -0.830 60.326 61.300 -0.240 0.000 1.162 278 I CB 1.402 39.299 38.000 -0.171 0.000 1.332 278 I HN 0.513 nan 8.210 nan 0.000 0.458 279 F N 2.276 122.187 119.950 -0.064 0.000 2.613 279 F HA 0.582 5.111 4.527 0.003 0.000 0.314 279 F C 0.159 175.920 175.800 -0.065 0.000 1.075 279 F CA -0.857 57.113 58.000 -0.050 0.000 0.945 279 F CB 1.753 40.735 39.000 -0.030 0.000 1.310 279 F HN 0.341 nan 8.300 nan 0.000 0.467 280 A N 1.562 124.423 122.820 0.068 0.000 2.437 280 A HA 0.573 4.895 4.320 0.003 0.000 0.303 280 A C 0.256 177.841 177.584 0.002 0.000 1.324 280 A CA -0.015 51.967 52.037 -0.091 0.000 0.983 280 A CB -0.854 17.884 19.000 -0.435 0.000 1.142 280 A HN 0.874 nan 8.150 nan 0.000 0.541 281 G N 1.934 110.850 108.800 0.192 0.000 2.332 281 G HA2 0.522 4.484 3.960 0.003 0.000 0.310 281 G HA3 0.522 4.484 3.960 0.003 0.000 0.310 281 G C -0.356 174.742 174.900 0.330 0.000 1.123 281 G CA -0.436 44.836 45.100 0.285 0.000 0.873 281 G HN 0.842 nan 8.290 nan 0.000 0.460 282 H N 1.629 120.729 119.070 0.050 0.000 2.458 282 H HA 0.451 5.009 4.556 0.003 0.000 0.330 282 H C -0.434 174.850 175.328 -0.074 0.000 1.111 282 H CA -0.593 55.440 56.048 -0.026 0.000 1.245 282 H CB 2.339 32.068 29.762 -0.054 0.000 1.456 282 H HN 0.181 nan 8.280 nan 0.000 0.488 283 L N 2.251 123.438 121.223 -0.060 0.000 2.286 283 L HA 0.407 4.748 4.340 0.003 0.000 0.265 283 L C -0.715 176.061 176.870 -0.157 0.000 1.012 283 L CA -1.024 53.664 54.840 -0.253 0.000 0.818 283 L CB 1.991 43.818 42.059 -0.388 0.000 1.337 283 L HN 0.630 nan 8.230 nan 0.000 0.438 284 K N 0.932 121.225 120.400 -0.177 0.000 2.687 284 K HA 0.518 4.840 4.320 0.003 0.000 0.249 284 K C -1.660 174.863 176.600 -0.129 0.000 0.994 284 K CA -0.495 55.719 56.287 -0.122 0.000 0.913 284 K CB 1.007 33.455 32.500 -0.088 0.000 1.202 284 K HN 0.485 nan 8.250 nan 0.000 0.460 285 c N 1.698 120.228 118.600 -0.117 0.000 2.531 285 c HA 0.730 5.302 4.570 0.003 0.000 0.369 285 c C -0.731 173.297 174.090 -0.103 0.000 1.258 285 c CA -1.008 55.250 56.329 -0.117 0.000 1.876 285 c CB 1.290 43.729 42.510 -0.119 0.000 2.256 285 c HN 1.032 nan 8.230 nan 0.000 0.510 286 R N 0.308 120.733 120.500 -0.125 0.000 2.538 286 R HA 0.673 5.014 4.340 0.003 0.000 0.292 286 R C -2.064 174.148 176.300 -0.147 0.000 1.008 286 R CA -0.472 55.549 56.100 -0.133 0.000 0.896 286 R CB 0.646 30.823 30.300 -0.205 0.000 1.187 286 R HN 0.654 nan 8.270 nan 0.000 0.440 287 L N 3.630 124.796 121.223 -0.095 0.000 2.350 287 L HA 0.431 4.773 4.340 0.003 0.000 0.275 287 L C -0.072 176.768 176.870 -0.050 0.000 1.099 287 L CA 0.185 54.980 54.840 -0.075 0.000 0.808 287 L CB 1.324 43.350 42.059 -0.055 0.000 1.149 287 L HN 0.533 nan 8.230 nan 0.000 0.442 288 K N 5.108 125.487 120.400 -0.036 0.000 2.559 288 K HA 0.638 4.959 4.320 0.003 0.000 0.249 288 K C -1.159 175.510 176.600 0.114 0.000 0.958 288 K CA -0.455 55.874 56.287 0.070 0.000 0.901 288 K CB 1.464 33.941 32.500 -0.038 0.000 1.124 288 K HN 0.543 nan 8.250 nan 0.000 0.437 289 M N -0.843 118.853 119.600 0.160 0.000 2.618 289 M HA 0.439 4.921 4.480 0.003 0.000 0.281 289 M C -0.775 175.605 176.300 0.134 0.000 1.267 289 M CA -0.982 54.389 55.300 0.119 0.000 0.845 289 M CB 1.018 33.664 32.600 0.077 0.000 1.732 289 M HN 0.111 nan 8.290 nan 0.000 0.461 290 D N 1.835 122.301 120.400 0.110 0.000 2.406 290 D HA -0.018 4.624 4.640 0.003 0.000 0.234 290 D C -0.457 175.894 176.300 0.085 0.000 1.196 290 D CA 0.360 54.414 54.000 0.090 0.000 0.881 290 D CB 0.738 41.583 40.800 0.074 0.000 1.205 290 D HN 0.575 nan 8.370 nan 0.000 0.453 291 K N 1.911 122.347 120.400 0.060 0.000 2.351 291 K HA 0.114 4.436 4.320 0.003 0.000 0.287 291 K C -1.162 175.470 176.600 0.054 0.000 1.068 291 K CA -0.174 56.143 56.287 0.050 0.000 0.998 291 K CB -0.000 32.513 32.500 0.021 0.000 0.968 291 K HN 0.184 nan 8.250 nan 0.000 0.464 292 L N 3.806 125.073 121.223 0.073 0.000 2.431 292 L HA 0.313 4.655 4.340 0.003 0.000 0.266 292 L C -0.886 176.027 176.870 0.071 0.000 0.978 292 L CA -0.133 54.746 54.840 0.064 0.000 0.822 292 L CB 2.366 44.472 42.059 0.078 0.000 1.310 292 L HN 0.508 nan 8.230 nan 0.000 0.409 293 T N 5.593 120.181 114.554 0.058 0.000 2.855 293 T HA 0.393 4.745 4.350 0.003 0.000 0.290 293 T C 0.641 175.343 174.700 0.003 0.000 0.941 293 T CA -0.156 61.992 62.100 0.079 0.000 1.030 293 T CB -0.604 68.305 68.868 0.069 0.000 0.935 293 T HN 0.389 nan 8.240 nan 0.000 0.564 294 L N 2.094 123.232 121.223 -0.143 0.000 2.464 294 L HA 0.391 4.733 4.340 0.003 0.000 0.224 294 L C 0.915 177.686 176.870 -0.164 0.000 1.219 294 L CA -0.630 54.037 54.840 -0.290 0.000 0.831 294 L CB 0.393 42.005 42.059 -0.745 0.000 1.284 294 L HN 0.401 nan 8.230 nan 0.000 0.522 295 K N 0.268 120.583 120.400 -0.142 0.000 2.339 295 K HA 0.396 4.718 4.320 0.003 0.000 0.264 295 K C -0.399 176.187 176.600 -0.023 0.000 0.986 295 K CA -0.453 55.811 56.287 -0.038 0.000 0.866 295 K CB 1.333 33.822 32.500 -0.019 0.000 1.103 295 K HN 0.678 nan 8.250 nan 0.000 0.441 296 G N 3.796 112.647 108.800 0.085 0.000 2.507 296 G HA2 0.501 4.462 3.960 0.003 0.000 0.271 296 G HA3 0.501 4.462 3.960 0.003 0.000 0.271 296 G C -0.618 174.272 174.900 -0.016 0.000 1.189 296 G CA -0.633 44.527 45.100 0.101 0.000 0.859 296 G HN 0.612 nan 8.290 nan 0.000 0.542 297 I N -0.122 120.391 120.570 -0.095 0.000 2.686 297 I HA 0.365 4.536 4.170 0.003 0.000 0.295 297 I C -0.268 175.643 176.117 -0.342 0.000 1.114 297 I CA -0.728 60.406 61.300 -0.277 0.000 1.038 297 I CB 2.835 40.569 38.000 -0.443 0.000 1.238 297 I HN 0.512 nan 8.210 nan 0.000 0.420 298 S N 4.144 119.640 115.700 -0.340 0.000 2.539 298 S HA 0.521 4.993 4.470 0.003 0.000 0.235 298 S C -0.822 173.654 174.600 -0.205 0.000 1.326 298 S CA -0.748 57.315 58.200 -0.228 0.000 1.183 298 S CB -0.073 63.078 63.200 -0.082 0.000 1.073 298 S HN 0.359 nan 8.310 nan 0.000 0.480 299 Y N 1.878 122.185 120.300 0.011 0.000 2.683 299 Y HA 0.215 4.767 4.550 0.003 0.000 0.340 299 Y C 1.237 177.143 175.900 0.011 0.000 1.245 299 Y CA -0.500 57.605 58.100 0.008 0.000 1.485 299 Y CB 0.337 38.796 38.460 -0.001 0.000 1.328 299 Y HN 0.656 nan 8.280 nan 0.000 0.603 300 V N 2.744 122.753 119.914 0.159 0.000 2.614 300 V HA 0.179 4.300 4.120 0.003 0.000 0.291 300 V C 0.261 176.414 176.094 0.099 0.000 1.049 300 V CA -1.291 61.070 62.300 0.101 0.000 1.038 300 V CB 0.654 32.526 31.823 0.082 0.000 0.980 300 V HN 0.655 nan 8.190 nan 0.000 0.481 301 M N 4.197 123.844 119.600 0.078 0.000 2.228 301 M HA 0.239 4.721 4.480 0.003 0.000 0.351 301 M C 0.044 176.391 176.300 0.079 0.000 1.233 301 M CA 0.267 55.611 55.300 0.073 0.000 1.129 301 M CB 0.412 33.052 32.600 0.066 0.000 1.604 301 M HN 0.959 nan 8.290 nan 0.000 0.457 302 c N 3.086 121.734 118.600 0.080 0.000 2.604 302 c HA 0.414 4.986 4.570 0.003 0.000 0.396 302 c C 1.743 175.923 174.090 0.149 0.000 1.282 302 c CA -0.342 56.036 56.329 0.083 0.000 2.292 302 c CB 0.439 42.933 42.510 -0.028 0.000 2.633 302 c HN 0.964 nan 8.230 nan 0.000 0.620 303 T N -1.543 113.119 114.554 0.179 0.000 2.969 303 T HA 0.229 4.580 4.350 0.003 0.000 0.258 303 T C 0.932 175.698 174.700 0.111 0.000 0.962 303 T CA 0.469 62.651 62.100 0.137 0.000 0.903 303 T CB -0.320 68.602 68.868 0.091 0.000 1.177 303 T HN 0.888 nan 8.240 nan 0.000 0.511 304 G N 2.083 110.990 108.800 0.179 0.000 2.794 304 G HA2 0.409 4.371 3.960 0.003 0.000 0.249 304 G HA3 0.409 4.371 3.960 0.003 0.000 0.249 304 G C -0.138 174.692 174.900 -0.117 0.000 1.236 304 G CA -0.040 45.009 45.100 -0.086 0.000 0.880 304 G HN 0.598 nan 8.290 nan 0.000 0.586 305 S N -1.377 114.160 115.700 -0.271 0.000 2.704 305 S HA 0.731 5.203 4.470 0.003 0.000 0.305 305 S C -1.151 173.215 174.600 -0.390 0.000 1.107 305 S CA -0.682 57.392 58.200 -0.210 0.000 0.993 305 S CB 1.725 64.890 63.200 -0.058 0.000 1.110 305 S HN 0.368 nan 8.310 nan 0.000 0.534 306 F N 1.181 121.212 119.950 0.135 0.000 2.467 306 F HA 0.495 5.023 4.527 0.003 0.000 0.336 306 F C 0.393 176.243 175.800 0.082 0.000 1.123 306 F CA -0.897 57.183 58.000 0.133 0.000 0.964 306 F CB 1.531 40.608 39.000 0.127 0.000 1.136 306 F HN 0.555 nan 8.300 nan 0.000 0.447 307 K N 3.808 124.333 120.400 0.208 0.000 2.205 307 K HA 0.473 4.795 4.320 0.003 0.000 0.279 307 K C -0.894 175.799 176.600 0.154 0.000 1.027 307 K CA -0.766 55.604 56.287 0.137 0.000 0.932 307 K CB 1.228 33.776 32.500 0.080 0.000 1.032 307 K HN 0.637 nan 8.250 nan 0.000 0.466 308 L N 4.450 125.745 121.223 0.121 0.000 2.418 308 L HA 0.069 4.410 4.340 0.003 0.000 0.274 308 L C 1.061 177.980 176.870 0.081 0.000 1.135 308 L CA 0.654 55.554 54.840 0.101 0.000 0.870 308 L CB 0.586 42.698 42.059 0.089 0.000 1.154 308 L HN 0.876 nan 8.230 nan 0.000 0.462 309 E N 3.850 124.095 120.200 0.076 0.000 2.021 309 E HA -0.030 4.321 4.350 0.003 0.000 0.189 309 E C 0.066 176.696 176.600 0.050 0.000 0.980 309 E CA 0.857 57.293 56.400 0.060 0.000 0.803 309 E CB 0.280 30.014 29.700 0.057 0.000 0.766 309 E HN 0.605 nan 8.360 nan 0.000 0.449 310 K N 1.319 121.748 120.400 0.049 0.000 2.501 310 K HA 0.223 4.545 4.320 0.003 0.000 0.252 310 K C -1.055 175.577 176.600 0.053 0.000 0.934 310 K CA -0.354 55.960 56.287 0.046 0.000 0.797 310 K CB 1.916 34.438 32.500 0.036 0.000 1.270 310 K HN -0.207 nan 8.250 nan 0.000 0.431 311 E N 1.190 121.429 120.200 0.065 0.000 2.458 311 E HA 0.005 4.357 4.350 0.003 0.000 0.264 311 E C -0.214 176.446 176.600 0.101 0.000 1.097 311 E CA -0.275 56.180 56.400 0.092 0.000 0.973 311 E CB 0.568 30.329 29.700 0.102 0.000 0.963 311 E HN 0.300 nan 8.360 nan 0.000 0.451 312 V N 2.196 122.197 119.914 0.146 0.000 2.421 312 V HA 0.176 4.298 4.120 0.003 0.000 0.271 312 V C 0.334 176.507 176.094 0.131 0.000 1.031 312 V CA -0.014 62.331 62.300 0.074 0.000 1.032 312 V CB -0.021 31.809 31.823 0.013 0.000 1.009 312 V HN 0.667 nan 8.190 nan 0.000 0.477 313 A N 5.105 127.940 122.820 0.025 0.000 2.304 313 A HA 0.538 4.860 4.320 0.003 0.000 0.301 313 A C 0.276 177.853 177.584 -0.011 0.000 1.132 313 A CA -0.594 51.486 52.037 0.071 0.000 0.819 313 A CB 0.544 19.564 19.000 0.032 0.000 1.094 313 A HN 0.713 nan 8.150 nan 0.000 0.492 314 E N 0.691 120.954 120.200 0.105 0.000 2.383 314 E HA 0.274 4.625 4.350 0.003 0.000 0.264 314 E C 0.308 176.876 176.600 -0.052 0.000 1.050 314 E CA 0.402 56.822 56.400 0.033 0.000 0.896 314 E CB 0.953 30.733 29.700 0.134 0.000 0.982 314 E HN 0.788 nan 8.360 nan 0.000 0.424 315 T N -0.491 113.981 114.554 -0.137 0.000 2.948 315 T HA 0.266 4.618 4.350 0.003 0.000 0.285 315 T C 0.846 175.456 174.700 -0.151 0.000 1.019 315 T CA -0.697 61.286 62.100 -0.196 0.000 1.013 315 T CB 1.067 69.665 68.868 -0.449 0.000 1.117 315 T HN 0.453 nan 8.240 nan 0.000 0.533 316 Q N -0.294 119.456 119.800 -0.083 0.000 2.384 316 Q HA 0.056 4.398 4.340 0.003 0.000 0.207 316 Q C 1.088 177.140 176.000 0.086 0.000 0.904 316 Q CA 0.041 55.858 55.803 0.024 0.000 0.933 316 Q CB -0.279 28.510 28.738 0.084 0.000 1.077 316 Q HN 0.883 nan 8.270 nan 0.000 0.522 317 H N -0.417 118.648 119.070 -0.007 0.000 2.607 317 H HA 0.368 4.926 4.556 0.003 0.000 0.288 317 H C 0.980 176.255 175.328 -0.087 0.000 1.058 317 H CA 0.542 56.554 56.048 -0.059 0.000 1.178 317 H CB 0.025 29.748 29.762 -0.065 0.000 1.340 317 H HN 0.436 nan 8.280 nan 0.000 0.591 318 G N 0.767 109.485 108.800 -0.137 0.000 2.225 318 G HA2 -0.370 3.592 3.960 0.003 0.000 0.254 318 G HA3 -0.370 3.592 3.960 0.003 0.000 0.254 318 G C 0.728 175.525 174.900 -0.171 0.000 0.988 318 G CA 0.691 45.717 45.100 -0.124 0.000 0.625 318 G HN 0.868 nan 8.290 nan 0.000 0.527 319 T N -2.000 112.402 114.554 -0.253 0.000 2.814 319 T HA 0.653 5.005 4.350 0.003 0.000 0.284 319 T C 0.024 174.570 174.700 -0.258 0.000 0.998 319 T CA 0.034 61.990 62.100 -0.239 0.000 0.935 319 T CB 2.148 70.880 68.868 -0.227 0.000 1.167 319 T HN 0.831 nan 8.240 nan 0.000 0.545 320 V N 2.056 121.795 119.914 -0.291 0.000 2.349 320 V HA 0.388 4.509 4.120 0.003 0.000 0.284 320 V C -0.150 175.756 176.094 -0.313 0.000 1.014 320 V CA -0.791 61.267 62.300 -0.402 0.000 0.826 320 V CB 0.902 32.285 31.823 -0.735 0.000 1.009 320 V HN 0.753 nan 8.190 nan 0.000 0.431 321 L N 5.640 126.728 121.223 -0.224 0.000 2.349 321 L HA 0.616 4.958 4.340 0.003 0.000 0.275 321 L C -0.147 176.644 176.870 -0.132 0.000 1.115 321 L CA -0.247 54.513 54.840 -0.134 0.000 0.820 321 L CB 1.599 43.622 42.059 -0.059 0.000 1.135 321 L HN 0.492 nan 8.230 nan 0.000 0.445 322 V N 4.159 124.015 119.914 -0.097 0.000 2.638 322 V HA 0.382 4.504 4.120 0.003 0.000 0.306 322 V C -0.864 175.213 176.094 -0.028 0.000 1.052 322 V CA -0.392 61.873 62.300 -0.058 0.000 0.885 322 V CB 1.914 33.705 31.823 -0.052 0.000 0.999 322 V HN 0.889 nan 8.190 nan 0.000 0.424 323 Q N 4.887 124.688 119.800 0.002 0.000 2.372 323 Q HA 0.649 4.991 4.340 0.003 0.000 0.259 323 Q C -0.728 175.299 176.000 0.045 0.000 0.993 323 Q CA -0.548 55.264 55.803 0.015 0.000 0.854 323 Q CB 1.877 30.627 28.738 0.020 0.000 1.231 323 Q HN 1.069 nan 8.270 nan 0.000 0.462 324 V N 1.271 121.217 119.914 0.052 0.000 3.302 324 V HA 0.809 4.931 4.120 0.003 0.000 0.316 324 V C -1.025 175.175 176.094 0.178 0.000 1.111 324 V CA -0.807 61.567 62.300 0.122 0.000 1.029 324 V CB 1.902 33.779 31.823 0.090 0.000 1.170 324 V HN 0.743 nan 8.190 nan 0.000 0.452 325 K N 0.458 121.025 120.400 0.277 0.000 2.550 325 K HA 0.439 4.761 4.320 0.003 0.000 0.252 325 K C -1.935 174.855 176.600 0.315 0.000 0.943 325 K CA -0.475 55.955 56.287 0.237 0.000 0.806 325 K CB 1.691 34.272 32.500 0.134 0.000 1.289 325 K HN 0.887 nan 8.250 nan 0.000 0.435 326 Y N 2.413 122.769 120.300 0.094 0.000 2.330 326 Y HA 0.315 4.866 4.550 0.003 0.000 0.336 326 Y C 0.016 175.828 175.900 -0.147 0.000 1.036 326 Y CA -0.238 57.792 58.100 -0.117 0.000 1.125 326 Y CB 1.669 40.109 38.460 -0.033 0.000 1.194 326 Y HN 0.781 nan 8.280 nan 0.000 0.469 327 E N 3.381 123.179 120.200 -0.670 0.000 2.496 327 E HA 0.270 4.621 4.350 0.003 0.000 0.200 327 E C -0.059 176.140 176.600 -0.669 0.000 1.016 327 E CA -0.234 55.856 56.400 -0.517 0.000 0.962 327 E CB 0.735 30.269 29.700 -0.276 0.000 1.071 327 E HN 0.749 nan 8.360 nan 0.000 0.457 328 G N -1.191 106.862 108.800 -1.245 0.000 2.630 328 G HA2 0.245 4.207 3.960 0.003 0.000 0.296 328 G HA3 0.245 4.207 3.960 0.003 0.000 0.296 328 G C -0.382 174.258 174.900 -0.434 0.000 1.285 328 G CA -0.515 44.129 45.100 -0.761 0.000 0.958 328 G HN -0.067 nan 8.290 nan 0.000 0.479 329 T N 0.943 115.400 114.554 -0.161 0.000 4.098 329 T HA 0.272 4.624 4.350 0.003 0.000 0.291 329 T C -0.020 174.718 174.700 0.062 0.000 1.440 329 T CA 0.317 62.397 62.100 -0.035 0.000 1.164 329 T CB -0.177 68.674 68.868 -0.028 0.000 1.313 329 T HN 0.468 nan 8.240 nan 0.000 0.951 330 D N 1.004 121.510 120.400 0.177 0.000 2.403 330 D HA 0.269 4.911 4.640 0.003 0.000 0.280 330 D C 1.036 177.442 176.300 0.177 0.000 1.091 330 D CA -0.176 53.952 54.000 0.213 0.000 0.884 330 D CB 0.210 41.204 40.800 0.323 0.000 1.427 330 D HN 0.484 nan 8.370 nan 0.000 0.504 331 A N 2.694 125.636 122.820 0.203 0.000 2.550 331 A HA 0.183 4.505 4.320 0.003 0.000 0.273 331 A C -1.991 175.652 177.584 0.097 0.000 1.017 331 A CA -0.031 52.079 52.037 0.122 0.000 0.910 331 A CB -0.569 18.498 19.000 0.111 0.000 0.891 331 A HN 0.079 nan 8.150 nan 0.000 0.507 332 P HA 0.752 nan 4.420 nan 0.000 0.287 332 P C -0.825 176.530 177.300 0.091 0.000 1.290 332 P CA -0.574 62.562 63.100 0.060 0.000 0.889 332 P CB 1.460 33.197 31.700 0.061 0.000 1.190 333 c N -1.830 116.753 118.600 -0.027 0.000 3.284 333 c HA 0.590 5.162 4.570 0.003 0.000 0.338 333 c C -0.372 173.689 174.090 -0.049 0.000 1.237 333 c CA -1.125 55.219 56.329 0.026 0.000 1.276 333 c CB 0.496 43.014 42.510 0.012 0.000 1.601 333 c HN 0.631 nan 8.230 nan 0.000 0.494 334 K N 0.953 121.377 120.400 0.040 0.000 2.436 334 K HA 0.503 4.824 4.320 0.003 0.000 0.275 334 K C -0.673 175.918 176.600 -0.015 0.000 0.999 334 K CA 0.076 56.367 56.287 0.007 0.000 0.980 334 K CB 0.343 32.879 32.500 0.059 0.000 0.919 334 K HN 0.673 nan 8.250 nan 0.000 0.484 335 I N 7.232 127.767 120.570 -0.059 0.000 2.306 335 I HA 0.207 4.378 4.170 0.003 0.000 0.288 335 I C -2.051 174.037 176.117 -0.048 0.000 1.036 335 I CA -2.542 58.704 61.300 -0.091 0.000 1.221 335 I CB 1.383 39.229 38.000 -0.258 0.000 1.385 335 I HN 0.476 nan 8.210 nan 0.000 0.472 336 P HA 0.137 nan 4.420 nan 0.000 0.271 336 P C -0.963 176.391 177.300 0.090 0.000 1.226 336 P CA 0.167 63.311 63.100 0.073 0.000 0.765 336 P CB 0.302 32.061 31.700 0.099 0.000 0.835 337 F N 1.945 121.850 119.950 -0.075 0.000 2.626 337 F HA 0.713 5.241 4.527 0.003 0.000 0.311 337 F C -1.411 174.362 175.800 -0.045 0.000 1.088 337 F CA -0.682 57.265 58.000 -0.088 0.000 0.949 337 F CB 2.061 40.983 39.000 -0.131 0.000 1.322 337 F HN 0.342 nan 8.300 nan 0.000 0.461 338 S N 3.059 118.105 115.700 -1.090 0.000 2.570 338 S HA 0.549 5.021 4.470 0.003 0.000 0.286 338 S C -1.939 172.257 174.600 -0.673 0.000 1.143 338 S CA -0.397 57.436 58.200 -0.612 0.000 0.921 338 S CB 1.121 64.170 63.200 -0.251 0.000 1.108 338 S HN 1.086 nan 8.310 nan 0.000 0.456 339 S N 2.403 117.888 115.700 -0.358 0.000 2.537 339 S HA 0.783 5.255 4.470 0.003 0.000 0.301 339 S C -1.361 173.211 174.600 -0.047 0.000 1.092 339 S CA -0.514 57.568 58.200 -0.196 0.000 1.048 339 S CB 1.052 64.201 63.200 -0.084 0.000 1.053 339 S HN 0.754 nan 8.310 nan 0.000 0.501 340 Q N 2.425 122.250 119.800 0.041 0.000 2.423 340 Q HA 0.406 4.748 4.340 0.003 0.000 0.278 340 Q C -1.207 174.873 176.000 0.133 0.000 1.097 340 Q CA -0.961 54.922 55.803 0.133 0.000 0.809 340 Q CB 1.550 30.440 28.738 0.252 0.000 1.391 340 Q HN 0.827 nan 8.270 nan 0.000 0.428 341 D N -0.132 120.342 120.400 0.123 0.000 2.539 341 D HA 0.110 4.752 4.640 0.003 0.000 0.276 341 D C 0.443 176.825 176.300 0.136 0.000 1.206 341 D CA -0.413 53.622 54.000 0.058 0.000 1.081 341 D CB 0.639 41.475 40.800 0.060 0.000 1.142 341 D HN 0.395 nan 8.370 nan 0.000 0.595 342 E N -0.174 120.068 120.200 0.071 0.000 2.038 342 E HA -0.224 4.128 4.350 0.003 0.000 0.195 342 E C 1.682 178.451 176.600 0.282 0.000 1.000 342 E CA 1.196 57.696 56.400 0.166 0.000 0.803 342 E CB -0.252 29.512 29.700 0.106 0.000 0.750 342 E HN 0.329 nan 8.360 nan 0.000 0.448 343 K N -0.101 120.399 120.400 0.166 0.000 2.023 343 K HA -0.247 4.075 4.320 0.003 0.000 0.227 343 K C 1.534 178.216 176.600 0.138 0.000 1.054 343 K CA 2.319 58.681 56.287 0.126 0.000 0.977 343 K CB -0.673 31.880 32.500 0.088 0.000 0.733 343 K HN 0.451 nan 8.250 nan 0.000 0.451 344 G N -1.717 107.181 108.800 0.163 0.000 2.870 344 G HA2 -0.100 3.862 3.960 0.003 0.000 0.216 344 G HA3 -0.100 3.862 3.960 0.003 0.000 0.216 344 G C -0.450 174.507 174.900 0.095 0.000 0.973 344 G CA 0.059 45.238 45.100 0.131 0.000 0.807 344 G HN 0.214 nan 8.290 nan 0.000 0.573 345 V N 3.064 123.031 119.914 0.089 0.000 2.485 345 V HA 0.289 4.411 4.120 0.003 0.000 0.287 345 V C 1.051 177.175 176.094 0.050 0.000 1.022 345 V CA 0.788 63.122 62.300 0.057 0.000 1.067 345 V CB 0.907 32.761 31.823 0.052 0.000 0.967 345 V HN 0.359 nan 8.190 nan 0.000 0.479 346 T N 7.464 122.036 114.554 0.030 0.000 2.765 346 T HA 0.103 4.454 4.350 0.003 0.000 0.284 346 T C 0.120 174.833 174.700 0.022 0.000 0.946 346 T CA 0.010 62.120 62.100 0.017 0.000 1.185 346 T CB -0.242 68.629 68.868 0.005 0.000 0.887 346 T HN 0.808 nan 8.240 nan 0.000 0.532 347 Q N 2.845 122.658 119.800 0.023 0.000 2.290 347 Q HA 0.383 4.725 4.340 0.003 0.000 0.259 347 Q C -0.911 175.109 176.000 0.033 0.000 0.941 347 Q CA -0.853 54.966 55.803 0.028 0.000 0.912 347 Q CB 0.688 29.443 28.738 0.029 0.000 1.244 347 Q HN 0.460 nan 8.270 nan 0.000 0.441 348 N N 1.727 120.448 118.700 0.035 0.000 2.918 348 N HA 0.493 5.235 4.740 0.003 0.000 0.247 348 N C -0.529 175.011 175.510 0.049 0.000 1.117 348 N CA 0.127 53.204 53.050 0.044 0.000 1.005 348 N CB 1.340 39.847 38.487 0.034 0.000 1.297 348 N HN 0.880 nan 8.380 nan 0.000 0.513 349 G N -0.282 108.562 108.800 0.072 0.000 2.512 349 G HA2 0.140 4.102 3.960 0.003 0.000 0.181 349 G HA3 0.140 4.102 3.960 0.003 0.000 0.181 349 G C -0.649 174.302 174.900 0.085 0.000 1.173 349 G CA -0.892 44.243 45.100 0.058 0.000 0.988 349 G HN 0.239 nan 8.290 nan 0.000 0.485 350 R N -1.984 118.538 120.500 0.038 0.000 3.994 350 R HA -0.173 4.169 4.340 0.003 0.000 0.403 350 R C 0.010 176.319 176.300 0.016 0.000 1.126 350 R CA 1.156 57.273 56.100 0.029 0.000 1.143 350 R CB -1.840 28.494 30.300 0.055 0.000 1.695 350 R HN 0.926 nan 8.270 nan 0.000 0.555 351 L N 0.775 121.981 121.223 -0.029 0.000 2.277 351 L HA 0.279 4.621 4.340 0.003 0.000 0.284 351 L C 1.325 178.105 176.870 -0.151 0.000 1.028 351 L CA -0.177 54.553 54.840 -0.184 0.000 0.835 351 L CB 1.613 43.495 42.059 -0.296 0.000 1.215 351 L HN -0.097 nan 8.230 nan 0.000 0.425 352 V N 2.798 122.627 119.914 -0.143 0.000 2.270 352 V HA -0.137 3.985 4.120 0.003 0.000 0.245 352 V C 1.264 177.315 176.094 -0.071 0.000 1.043 352 V CA 1.772 64.026 62.300 -0.076 0.000 1.014 352 V CB -0.844 30.961 31.823 -0.030 0.000 0.645 352 V HN 0.839 nan 8.190 nan 0.000 0.447 353 T N 2.643 117.115 114.554 -0.135 0.000 4.578 353 T HA 0.372 4.724 4.350 0.003 0.000 0.236 353 T C 0.509 175.107 174.700 -0.170 0.000 1.038 353 T CA 0.343 62.352 62.100 -0.153 0.000 1.067 353 T CB -0.720 68.025 68.868 -0.206 0.000 1.390 353 T HN 0.530 nan 8.240 nan 0.000 1.076 354 A N 3.315 126.066 122.820 -0.116 0.000 2.573 354 A HA 0.163 4.485 4.320 0.003 0.000 0.250 354 A C 0.989 178.515 177.584 -0.098 0.000 1.049 354 A CA -0.149 51.830 52.037 -0.097 0.000 0.767 354 A CB -0.564 18.401 19.000 -0.059 0.000 0.965 354 A HN 0.770 nan 8.150 nan 0.000 0.514 355 N N 0.345 118.987 118.700 -0.097 0.000 2.643 355 N HA -0.099 4.643 4.740 0.003 0.000 0.267 355 N C -2.890 172.550 175.510 -0.117 0.000 1.158 355 N CA 0.935 53.937 53.050 -0.080 0.000 0.684 355 N CB -0.570 37.897 38.487 -0.033 0.000 0.879 355 N HN 0.554 nan 8.380 nan 0.000 0.553 356 P HA 0.423 nan 4.420 nan 0.000 0.285 356 P C -0.678 176.516 177.300 -0.176 0.000 1.448 356 P CA -0.568 62.424 63.100 -0.181 0.000 0.953 356 P CB 0.076 31.637 31.700 -0.233 0.000 1.175 357 I N 1.203 121.656 120.570 -0.195 0.000 2.608 357 I HA 0.479 4.651 4.170 0.003 0.000 0.295 357 I C -0.881 175.099 176.117 -0.228 0.000 1.049 357 I CA -1.155 60.000 61.300 -0.243 0.000 1.063 357 I CB 2.278 40.041 38.000 -0.395 0.000 1.248 357 I HN -0.108 nan 8.210 nan 0.000 0.424 358 V N 5.983 125.772 119.914 -0.208 0.000 2.387 358 V HA 0.140 4.262 4.120 0.003 0.000 0.260 358 V C 1.476 177.491 176.094 -0.131 0.000 1.054 358 V CA 0.686 62.904 62.300 -0.137 0.000 0.967 358 V CB 0.031 31.750 31.823 -0.174 0.000 1.036 358 V HN 1.080 nan 8.190 nan 0.000 0.481 359 T N 1.439 115.928 114.554 -0.108 0.000 2.770 359 T HA -0.020 4.332 4.350 0.003 0.000 0.263 359 T C 0.480 175.170 174.700 -0.016 0.000 1.039 359 T CA 0.990 63.036 62.100 -0.090 0.000 1.142 359 T CB 0.106 68.929 68.868 -0.074 0.000 0.868 359 T HN 0.631 nan 8.240 nan 0.000 0.435 360 D N -0.142 120.266 120.400 0.015 0.000 2.878 360 D HA 0.248 4.890 4.640 0.003 0.000 0.211 360 D C -1.198 175.147 176.300 0.074 0.000 1.271 360 D CA -0.777 53.252 54.000 0.047 0.000 0.845 360 D CB 1.379 42.196 40.800 0.029 0.000 1.679 360 D HN 0.203 nan 8.370 nan 0.000 0.536 361 K N 1.983 122.450 120.400 0.111 0.000 2.393 361 K HA 0.123 4.445 4.320 0.003 0.000 0.264 361 K C 0.137 176.774 176.600 0.062 0.000 0.979 361 K CA 0.257 56.610 56.287 0.111 0.000 0.893 361 K CB 0.162 32.693 32.500 0.052 0.000 0.967 361 K HN 0.610 nan 8.250 nan 0.000 0.521 362 E N -1.025 119.207 120.200 0.053 0.000 4.071 362 E HA -0.208 4.143 4.350 0.003 0.000 0.355 362 E C -1.156 175.466 176.600 0.035 0.000 0.653 362 E CA 1.606 58.027 56.400 0.034 0.000 1.298 362 E CB -0.705 29.009 29.700 0.023 0.000 1.712 362 E HN 0.511 nan 8.360 nan 0.000 0.416 363 K N 0.965 121.392 120.400 0.045 0.000 2.527 363 K HA 0.316 4.638 4.320 0.003 0.000 0.240 363 K C -2.619 174.010 176.600 0.048 0.000 0.989 363 K CA -1.899 54.408 56.287 0.033 0.000 0.985 363 K CB 1.848 34.360 32.500 0.019 0.000 1.221 363 K HN -0.070 nan 8.250 nan 0.000 0.458 364 P HA 0.003 nan 4.420 nan 0.000 0.270 364 P C -0.333 176.991 177.300 0.039 0.000 1.227 364 P CA -0.334 62.804 63.100 0.063 0.000 0.788 364 P CB 0.761 32.494 31.700 0.054 0.000 0.926 365 V N 2.073 122.010 119.914 0.038 0.000 2.680 365 V HA 0.315 4.436 4.120 0.003 0.000 0.309 365 V C 0.200 176.278 176.094 -0.026 0.000 1.052 365 V CA -0.715 61.581 62.300 -0.006 0.000 0.908 365 V CB 1.811 33.625 31.823 -0.015 0.000 1.001 365 V HN 0.486 nan 8.190 nan 0.000 0.431 366 N N 3.528 122.198 118.700 -0.050 0.000 2.492 366 N HA 0.631 5.373 4.740 0.003 0.000 0.289 366 N C -0.954 174.492 175.510 -0.106 0.000 1.133 366 N CA -0.455 52.562 53.050 -0.056 0.000 0.961 366 N CB 1.541 40.011 38.487 -0.028 0.000 1.186 366 N HN 0.437 nan 8.380 nan 0.000 0.493 367 I N 0.040 120.542 120.570 -0.113 0.000 2.569 367 I HA 0.318 4.490 4.170 0.003 0.000 0.290 367 I C -0.195 175.829 176.117 -0.154 0.000 1.088 367 I CA -0.483 60.708 61.300 -0.181 0.000 1.047 367 I CB 1.983 39.845 38.000 -0.230 0.000 1.237 367 I HN 0.352 nan 8.210 nan 0.000 0.421 368 E N 3.918 124.020 120.200 -0.163 0.000 2.145 368 E HA 0.747 5.099 4.350 0.003 0.000 0.270 368 E C -1.051 175.440 176.600 -0.181 0.000 0.906 368 E CA -0.505 55.829 56.400 -0.110 0.000 0.761 368 E CB 2.227 31.948 29.700 0.035 0.000 1.116 368 E HN 0.804 nan 8.360 nan 0.000 0.408 369 A N 3.904 126.616 122.820 -0.180 0.000 2.475 369 A HA 0.349 4.670 4.320 0.003 0.000 0.301 369 A C -0.851 176.639 177.584 -0.156 0.000 1.059 369 A CA -0.668 51.277 52.037 -0.153 0.000 0.710 369 A CB 1.639 20.604 19.000 -0.058 0.000 1.288 369 A HN 0.636 nan 8.150 nan 0.000 0.408 370 E N 2.745 122.872 120.200 -0.122 0.000 2.079 370 E HA 0.320 4.671 4.350 0.003 0.000 0.252 370 E C -2.445 174.076 176.600 -0.132 0.000 0.992 370 E CA -1.919 54.393 56.400 -0.146 0.000 0.829 370 E CB 0.559 30.181 29.700 -0.129 0.000 1.158 370 E HN 0.378 nan 8.360 nan 0.000 0.435 371 P HA 0.198 nan 4.420 nan 0.000 0.272 371 P C -2.621 174.586 177.300 -0.154 0.000 1.223 371 P CA -1.356 61.673 63.100 -0.118 0.000 0.784 371 P CB 0.137 31.757 31.700 -0.134 0.000 0.923 372 P HA 0.213 nan 4.420 nan 0.000 0.275 372 P C -0.410 176.796 177.300 -0.157 0.000 1.266 372 P CA -0.247 62.773 63.100 -0.134 0.000 0.793 372 P CB 0.293 31.982 31.700 -0.019 0.000 1.074 373 F N 0.107 120.055 119.950 -0.004 0.000 2.459 373 F HA 0.384 4.913 4.527 0.003 0.000 0.346 373 F C 1.722 177.519 175.800 -0.005 0.000 1.128 373 F CA 1.681 59.660 58.000 -0.035 0.000 1.268 373 F CB -0.171 38.805 39.000 -0.039 0.000 1.161 373 F HN 0.619 nan 8.300 nan 0.000 0.583 374 G N 2.181 111.100 108.800 0.198 0.000 2.484 374 G HA2 -0.233 3.729 3.960 0.003 0.000 0.225 374 G HA3 -0.233 3.729 3.960 0.003 0.000 0.225 374 G C -0.899 174.207 174.900 0.344 0.000 1.250 374 G CA -0.523 44.766 45.100 0.315 0.000 0.926 374 G HN 0.744 nan 8.290 nan 0.000 0.581 375 E N 0.399 120.711 120.200 0.186 0.000 2.089 375 E HA 0.579 4.931 4.350 0.003 0.000 0.284 375 E C 0.106 176.477 176.600 -0.382 0.000 1.023 375 E CA 0.459 56.845 56.400 -0.024 0.000 0.819 375 E CB 0.883 30.529 29.700 -0.090 0.000 1.076 375 E HN 0.880 nan 8.360 nan 0.000 0.396 376 S N 4.355 119.873 115.700 -0.303 0.000 2.509 376 S HA 0.508 4.980 4.470 0.003 0.000 0.297 376 S C -1.359 172.967 174.600 -0.456 0.000 1.118 376 S CA -0.613 57.387 58.200 -0.333 0.000 1.074 376 S CB 0.309 63.506 63.200 -0.006 0.000 1.038 376 S HN 0.453 nan 8.310 nan 0.000 0.498 377 Y N 3.864 124.203 120.300 0.066 0.000 2.388 377 Y HA 0.522 5.074 4.550 0.003 0.000 0.328 377 Y C -0.237 175.638 175.900 -0.042 0.000 0.963 377 Y CA -0.910 57.207 58.100 0.029 0.000 1.240 377 Y CB 0.476 38.943 38.460 0.011 0.000 1.118 377 Y HN 0.456 nan 8.280 nan 0.000 0.484 378 I N 3.485 124.090 120.570 0.059 0.000 2.472 378 I HA 0.390 4.562 4.170 0.003 0.000 0.290 378 I C -0.348 175.700 176.117 -0.114 0.000 1.016 378 I CA -0.602 60.631 61.300 -0.111 0.000 1.348 378 I CB 1.169 39.123 38.000 -0.076 0.000 1.417 378 I HN 0.281 nan 8.210 nan 0.000 0.521 379 V N 6.592 126.337 119.914 -0.281 0.000 2.525 379 V HA 0.420 4.541 4.120 0.003 0.000 0.299 379 V C -0.603 175.362 176.094 -0.215 0.000 1.034 379 V CA -0.715 61.479 62.300 -0.176 0.000 0.863 379 V CB 2.032 33.769 31.823 -0.144 0.000 0.999 379 V HN 0.433 nan 8.190 nan 0.000 0.423 380 V N 4.782 124.654 119.914 -0.071 0.000 2.495 380 V HA 1.002 5.124 4.120 0.003 0.000 0.298 380 V C 0.305 176.436 176.094 0.062 0.000 1.031 380 V CA 0.780 63.048 62.300 -0.053 0.000 0.871 380 V CB 1.343 33.101 31.823 -0.108 0.000 0.988 380 V HN 1.394 nan 8.190 nan 0.000 0.432 381 G N 4.499 113.358 108.800 0.097 0.000 2.539 381 G HA2 0.449 4.411 3.960 0.003 0.000 0.686 381 G HA3 0.449 4.411 3.960 0.003 0.000 0.686 381 G C -0.574 174.445 174.900 0.198 0.000 1.258 381 G CA -0.273 45.036 45.100 0.348 0.000 0.846 381 G HN 1.629 nan 8.290 nan 0.000 0.647 382 A N 0.379 123.325 122.820 0.210 0.000 2.303 382 A HA 1.129 5.451 4.320 0.003 0.000 0.317 382 A C 1.489 179.132 177.584 0.098 0.000 1.149 382 A CA 1.349 53.461 52.037 0.126 0.000 0.822 382 A CB 0.822 19.894 19.000 0.120 0.000 1.131 382 A HN 2.988 nan 8.150 nan 0.000 0.493 383 G N 1.207 110.046 108.800 0.065 0.000 2.692 383 G HA2 -0.110 3.852 3.960 0.003 0.000 0.248 383 G HA3 -0.110 3.852 3.960 0.003 0.000 0.248 383 G C 0.052 174.980 174.900 0.046 0.000 1.340 383 G CA 0.320 45.449 45.100 0.048 0.000 0.896 383 G HN 1.688 nan 8.290 nan 0.000 0.570 384 E N 0.290 120.510 120.200 0.034 0.000 2.468 384 E HA 0.333 4.685 4.350 0.003 0.000 0.263 384 E C 0.717 177.342 176.600 0.042 0.000 1.192 384 E CA 0.404 56.822 56.400 0.031 0.000 1.016 384 E CB 0.093 29.805 29.700 0.020 0.000 0.980 384 E HN 1.068 nan 8.360 nan 0.000 0.467 385 K N -2.156 118.268 120.400 0.039 0.000 3.088 385 K HA -0.236 4.085 4.320 0.003 0.000 0.273 385 K C -0.466 176.186 176.600 0.087 0.000 1.111 385 K CA 0.716 57.033 56.287 0.049 0.000 0.803 385 K CB -2.428 30.090 32.500 0.029 0.000 1.226 385 K HN 0.572 nan 8.250 nan 0.000 0.485 386 A N 0.873 123.749 122.820 0.093 0.000 2.310 386 A HA 0.583 4.905 4.320 0.003 0.000 0.299 386 A C 0.283 177.933 177.584 0.110 0.000 1.147 386 A CA -0.697 51.419 52.037 0.132 0.000 0.818 386 A CB 0.529 19.588 19.000 0.099 0.000 1.096 386 A HN 0.278 nan 8.150 nan 0.000 0.495 387 L N 1.332 122.636 121.223 0.136 0.000 2.426 387 L HA 0.239 4.581 4.340 0.003 0.000 0.271 387 L C -0.119 176.788 176.870 0.061 0.000 1.169 387 L CA 0.192 55.092 54.840 0.100 0.000 0.836 387 L CB 0.748 42.877 42.059 0.117 0.000 1.112 387 L HN 0.655 nan 8.230 nan 0.000 0.465 388 K N 4.751 125.188 120.400 0.061 0.000 2.592 388 K HA 0.427 4.749 4.320 0.003 0.000 0.212 388 K C -1.156 175.502 176.600 0.097 0.000 1.013 388 K CA -0.134 56.188 56.287 0.059 0.000 1.034 388 K CB 0.915 33.440 32.500 0.042 0.000 1.292 388 K HN 0.331 nan 8.250 nan 0.000 0.521 389 L N 1.139 122.427 121.223 0.108 0.000 2.397 389 L HA 0.364 4.706 4.340 0.003 0.000 0.271 389 L C 0.800 177.797 176.870 0.212 0.000 1.148 389 L CA -0.578 54.355 54.840 0.154 0.000 0.825 389 L CB 1.063 43.216 42.059 0.156 0.000 1.117 389 L HN 0.497 nan 8.230 nan 0.000 0.456 390 S N 2.868 118.704 115.700 0.227 0.000 2.610 390 S HA 0.441 4.913 4.470 0.003 0.000 0.273 390 S C -0.849 173.932 174.600 0.301 0.000 1.274 390 S CA -0.610 57.727 58.200 0.229 0.000 1.023 390 S CB 1.277 64.582 63.200 0.176 0.000 0.962 390 S HN 0.717 nan 8.310 nan 0.000 0.523 391 W N 3.182 124.482 121.300 0.001 0.000 3.083 391 W HA 0.599 5.261 4.660 0.003 0.000 0.333 391 W C -2.514 174.079 176.519 0.123 0.000 1.217 391 W CA -1.131 56.237 57.345 0.038 0.000 1.170 391 W CB 2.085 31.544 29.460 -0.003 0.000 1.437 391 W HN 0.677 nan 8.180 nan 0.000 0.557 392 F N 4.510 123.923 119.950 -0.895 0.000 2.520 392 F HA 0.565 5.094 4.527 0.003 0.000 0.322 392 F C -0.782 174.810 175.800 -0.346 0.000 1.103 392 F CA -1.016 56.694 58.000 -0.482 0.000 0.926 392 F CB 1.641 40.413 39.000 -0.379 0.000 1.154 392 F HN 0.226 nan 8.300 nan 0.000 0.453 393 K N 5.208 125.100 120.400 -0.847 0.000 2.435 393 K HA 0.611 4.933 4.320 0.003 0.000 0.251 393 K C -1.687 174.569 176.600 -0.574 0.000 0.954 393 K CA -0.797 55.177 56.287 -0.522 0.000 0.820 393 K CB 2.297 34.699 32.500 -0.164 0.000 1.292 393 K HN 0.754 nan 8.250 nan 0.000 0.436 394 K N 0.362 120.682 120.400 -0.134 0.000 2.610 394 K HA 0.300 4.622 4.320 0.003 0.000 0.267 394 K C -1.073 175.567 176.600 0.065 0.000 0.943 394 K CA -0.945 55.288 56.287 -0.089 0.000 0.862 394 K CB 1.365 33.717 32.500 -0.247 0.000 1.376 394 K HN 0.641 nan 8.250 nan 0.000 0.412 395 G N 1.072 109.859 108.800 -0.022 0.000 4.566 395 G HA2 0.310 4.272 3.960 0.003 0.000 0.307 395 G HA3 0.310 4.272 3.960 0.003 0.000 0.307 395 G C -0.366 174.513 174.900 -0.035 0.000 1.383 395 G CA 0.053 45.188 45.100 0.059 0.000 0.910 395 G HN 0.792 nan 8.290 nan 0.000 0.538 396 S N -0.355 115.325 115.700 -0.034 0.000 2.795 396 S HA 0.831 5.302 4.470 0.003 0.000 0.308 396 S C 0.384 174.912 174.600 -0.121 0.000 1.098 396 S CA -0.038 58.117 58.200 -0.075 0.000 0.934 396 S CB 1.750 64.910 63.200 -0.067 0.000 1.300 396 S HN 0.625 nan 8.310 nan 0.000 0.566 397 S N 0.000 115.588 115.700 -0.187 0.000 2.498 397 S HA 0.000 4.472 4.470 0.003 0.000 0.327 397 S CA 0.000 57.988 58.200 -0.353 0.000 1.107 397 S CB 0.000 62.974 63.200 -0.376 0.000 0.593 397 S HN 0.000 nan 8.310 nan 0.000 0.517