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 2qc8_1_I DATA FIRST_RESID 10 DATA SEQUENCE NKGIKQVYMS LPQGEKVQAM YIWIDGTGEG LRCKTRTLDS EPKCVEELPE DATA SEQUENCE WNFDGSSTLQ SEGSNSDMYL VPAAMFRDPF RKDPNKLVLC EVFKYNRRPA DATA SEQUENCE ETNLRHTCKR IMDMVSNQHP WFGMEQEYTL MGTDGHPFGW PSNGFPGPQG DATA SEQUENCE PYYCGVGADR AYGRDIVEAH YRACLYAGVK IAGTNAEVMP AQWEFQIGPC DATA SEQUENCE EGISMGDHLW VARFILHRVC EDFGVIATFD PKPIPGNWNG AGCHTNFSTK DATA SEQUENCE AMREENGLKY IEEAIEKLSK RHQYHIRAYD PKGGLDNARR LTGFHETSNI DATA SEQUENCE NDFSAGVANR SASIRIPRTV GQEKKGYFED RRPSANCDPF SVTEALIRTC DATA SEQUENCE LLNETG 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.494 175.510 -0.026 0.000 1.280 10 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 10 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 11 K N 1.355 121.728 120.400 -0.045 0.000 2.366 11 K HA 0.077 4.396 4.320 -0.000 0.000 0.198 11 K C 1.686 178.272 176.600 -0.024 0.000 1.044 11 K CA 0.862 57.117 56.287 -0.053 0.000 0.973 11 K CB -0.259 32.179 32.500 -0.103 0.000 0.767 11 K HN 0.682 nan 8.250 nan 0.000 0.475 12 G N 1.660 110.453 108.800 -0.013 0.000 2.408 12 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 12 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 12 G C 1.660 176.577 174.900 0.029 0.000 1.150 12 G CA 0.316 45.416 45.100 0.001 0.000 0.776 12 G HN 0.191 nan 8.290 nan 0.000 0.542 13 I N 0.408 121.007 120.570 0.049 0.000 2.142 13 I HA -0.165 4.005 4.170 -0.000 0.000 0.240 13 I C 2.690 178.932 176.117 0.208 0.000 1.078 13 I CA 1.450 62.820 61.300 0.117 0.000 1.343 13 I CB -0.215 37.855 38.000 0.117 0.000 1.046 13 I HN 0.088 nan 8.210 nan 0.000 0.405 14 K N 0.590 121.065 120.400 0.125 0.000 2.032 14 K HA -0.293 4.027 4.320 -0.000 0.000 0.209 14 K C 2.290 178.973 176.600 0.138 0.000 1.048 14 K CA 1.818 58.178 56.287 0.122 0.000 0.927 14 K CB -0.115 32.395 32.500 0.015 0.000 0.712 14 K HN 0.096 nan 8.250 nan 0.000 0.441 15 Q N 0.676 120.516 119.800 0.066 0.000 2.181 15 Q HA -0.110 4.230 4.340 -0.000 0.000 0.205 15 Q C 1.832 177.855 176.000 0.038 0.000 0.980 15 Q CA 1.328 57.154 55.803 0.037 0.000 0.862 15 Q CB -0.179 28.560 28.738 0.002 0.000 0.905 15 Q HN 0.206 nan 8.270 nan 0.000 0.429 16 V N -0.371 119.563 119.914 0.033 0.000 2.358 16 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 16 V C 1.673 177.725 176.094 -0.070 0.000 1.047 16 V CA 1.846 64.116 62.300 -0.050 0.000 1.035 16 V CB -0.755 30.990 31.823 -0.130 0.000 0.658 16 V HN 0.365 nan 8.190 nan 0.000 0.452 17 Y N -1.213 119.082 120.300 -0.009 0.000 2.293 17 Y HA -0.134 4.416 4.550 -0.000 0.000 0.291 17 Y C 2.479 178.378 175.900 -0.001 0.000 1.137 17 Y CA 1.038 59.135 58.100 -0.004 0.000 1.202 17 Y CB -0.267 38.190 38.460 -0.004 0.000 0.990 17 Y HN 0.158 nan 8.280 nan 0.000 0.537 18 M N -1.099 118.587 119.600 0.143 0.000 2.619 18 M HA -0.055 4.425 4.480 -0.000 0.000 0.251 18 M C 1.680 178.006 176.300 0.043 0.000 1.106 18 M CA 0.824 56.173 55.300 0.082 0.000 1.086 18 M CB -0.794 31.842 32.600 0.059 0.000 1.465 18 M HN 0.092 nan 8.290 nan 0.000 0.506 19 S N 0.402 116.116 115.700 0.024 0.000 2.496 19 S HA 0.165 4.635 4.470 -0.000 0.000 0.224 19 S C 0.960 175.562 174.600 0.003 0.000 0.996 19 S CA -0.014 58.187 58.200 0.003 0.000 0.927 19 S CB -0.079 63.111 63.200 -0.017 0.000 0.774 19 S HN 0.405 nan 8.310 nan 0.000 0.524 20 L N 4.207 125.436 121.223 0.008 0.000 2.534 20 L HA 0.119 4.458 4.340 -0.000 0.000 0.271 20 L C -1.976 174.907 176.870 0.023 0.000 1.178 20 L CA -1.299 53.547 54.840 0.010 0.000 0.907 20 L CB -0.222 41.853 42.059 0.026 0.000 1.164 20 L HN 0.072 nan 8.230 nan 0.000 0.482 21 P HA -0.012 nan 4.420 nan 0.000 0.268 21 P C -0.168 177.148 177.300 0.026 0.000 1.204 21 P CA -0.328 62.784 63.100 0.020 0.000 0.768 21 P CB 0.771 32.479 31.700 0.014 0.000 0.842 22 Q N 2.373 122.192 119.800 0.032 0.000 2.212 22 Q HA 0.220 4.560 4.340 -0.000 0.000 0.199 22 Q C 0.833 176.851 176.000 0.029 0.000 0.950 22 Q CA 0.633 56.457 55.803 0.036 0.000 0.863 22 Q CB -0.170 28.594 28.738 0.043 0.000 0.944 22 Q HN 0.621 nan 8.270 nan 0.000 0.465 23 G N 0.071 108.886 108.800 0.024 0.000 2.428 23 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.202 23 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.202 23 G C -0.033 174.878 174.900 0.019 0.000 1.247 23 G CA -0.042 45.069 45.100 0.019 0.000 1.020 23 G HN 0.022 nan 8.290 nan 0.000 0.529 24 E N 0.739 120.947 120.200 0.015 0.000 2.158 24 E HA 0.079 4.429 4.350 -0.000 0.000 0.191 24 E C 1.286 177.894 176.600 0.013 0.000 0.982 24 E CA 1.390 57.797 56.400 0.012 0.000 0.823 24 E CB -0.127 29.578 29.700 0.008 0.000 0.766 24 E HN 0.527 nan 8.360 nan 0.000 0.468 25 K N 0.736 121.145 120.400 0.014 0.000 2.380 25 K HA 0.274 4.594 4.320 -0.000 0.000 0.267 25 K C 0.073 176.686 176.600 0.022 0.000 0.990 25 K CA 0.047 56.342 56.287 0.013 0.000 0.946 25 K CB 1.039 33.546 32.500 0.012 0.000 0.937 25 K HN 0.029 nan 8.250 nan 0.000 0.491 26 V N 1.942 121.869 119.914 0.022 0.000 2.914 26 V HA 0.254 4.373 4.120 -0.000 0.000 0.314 26 V C -0.409 175.710 176.094 0.042 0.000 1.084 26 V CA -0.982 61.339 62.300 0.035 0.000 0.963 26 V CB 2.092 33.934 31.823 0.032 0.000 1.025 26 V HN 0.621 nan 8.190 nan 0.000 0.432 27 Q N 1.895 121.735 119.800 0.066 0.000 2.293 27 Q HA 0.780 5.120 4.340 -0.000 0.000 0.261 27 Q C -0.579 175.494 176.000 0.122 0.000 0.960 27 Q CA -0.512 55.344 55.803 0.087 0.000 0.882 27 Q CB 2.237 31.037 28.738 0.103 0.000 1.275 27 Q HN 0.909 nan 8.270 nan 0.000 0.445 28 A N 3.210 126.122 122.820 0.153 0.000 2.311 28 A HA 0.541 4.861 4.320 -0.000 0.000 0.306 28 A C -0.892 176.918 177.584 0.377 0.000 1.189 28 A CA -0.620 51.564 52.037 0.245 0.000 0.791 28 A CB 0.717 19.899 19.000 0.302 0.000 1.172 28 A HN 0.840 nan 8.150 nan 0.000 0.481 29 M N 3.327 123.128 119.600 0.335 0.000 2.108 29 M HA 0.519 4.998 4.480 -0.000 0.000 0.354 29 M C -1.703 174.848 176.300 0.418 0.000 1.229 29 M CA -0.283 55.238 55.300 0.369 0.000 1.081 29 M CB 0.340 33.096 32.600 0.260 0.000 1.606 29 M HN 0.633 nan 8.290 nan 0.000 0.467 30 Y N 5.349 125.809 120.300 0.267 0.000 2.323 30 Y HA 0.549 5.098 4.550 -0.000 0.000 0.331 30 Y C -0.389 175.640 175.900 0.216 0.000 1.092 30 Y CA -0.671 57.600 58.100 0.285 0.000 1.150 30 Y CB 0.950 39.683 38.460 0.454 0.000 1.200 30 Y HN 0.568 nan 8.280 nan 0.000 0.472 31 I N 3.618 124.305 120.570 0.195 0.000 2.545 31 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 31 I C -1.123 175.067 176.117 0.121 0.000 1.040 31 I CA -0.619 60.620 61.300 -0.101 0.000 1.068 31 I CB 1.484 39.208 38.000 -0.461 0.000 1.251 31 I HN 0.714 nan 8.210 nan 0.000 0.424 32 W N 5.345 126.486 121.300 -0.265 0.000 3.062 32 W HA 0.809 5.468 4.660 -0.001 0.000 0.336 32 W C -1.971 174.361 176.519 -0.313 0.000 1.224 32 W CA -1.076 56.095 57.345 -0.290 0.000 1.159 32 W CB 0.360 29.616 29.460 -0.340 0.000 1.454 32 W HN 0.110 nan 8.180 nan 0.000 0.569 33 I N 3.319 123.780 120.570 -0.183 0.000 2.428 33 I HA 0.165 4.334 4.170 -0.000 0.000 0.289 33 I C 0.448 176.529 176.117 -0.059 0.000 1.019 33 I CA -0.370 60.757 61.300 -0.288 0.000 1.351 33 I CB 0.551 38.281 38.000 -0.451 0.000 1.412 33 I HN 0.537 nan 8.210 nan 0.000 0.513 34 D N 4.143 124.494 120.400 -0.082 0.000 2.507 34 D HA 0.167 4.806 4.640 -0.000 0.000 0.280 34 D C 1.363 177.704 176.300 0.069 0.000 1.219 34 D CA -0.433 53.591 54.000 0.039 0.000 1.085 34 D CB 0.112 40.897 40.800 -0.026 0.000 1.134 34 D HN 0.538 nan 8.370 nan 0.000 0.583 35 G N -1.814 107.040 108.800 0.091 0.000 2.471 35 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.219 35 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.219 35 G C 1.407 176.342 174.900 0.058 0.000 1.125 35 G CA 1.390 46.537 45.100 0.078 0.000 0.775 35 G HN 0.689 nan 8.290 nan 0.000 0.548 36 T N -2.647 111.936 114.554 0.048 0.000 3.055 36 T HA 0.297 4.647 4.350 -0.000 0.000 0.265 36 T C 2.129 176.872 174.700 0.072 0.000 1.111 36 T CA 1.065 63.196 62.100 0.052 0.000 1.118 36 T CB -0.163 68.730 68.868 0.042 0.000 0.909 36 T HN 1.290 nan 8.240 nan 0.000 0.501 37 G N 0.952 109.795 108.800 0.072 0.000 2.179 37 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.260 37 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.260 37 G C 0.692 175.710 174.900 0.196 0.000 0.977 37 G CA 0.565 45.729 45.100 0.107 0.000 0.641 37 G HN 0.599 nan 8.290 nan 0.000 0.533 38 E N -0.564 119.748 120.200 0.186 0.000 2.441 38 E HA 0.281 4.631 4.350 -0.000 0.000 0.212 38 E C 1.455 178.211 176.600 0.259 0.000 0.840 38 E CA 0.206 56.790 56.400 0.307 0.000 1.143 38 E CB 0.745 30.576 29.700 0.219 0.000 1.153 38 E HN 0.449 nan 8.360 nan 0.000 0.539 39 G N 1.564 110.417 108.800 0.087 0.000 2.372 39 G HA2 0.496 4.456 3.960 -0.000 0.000 0.283 39 G HA3 0.496 4.456 3.960 -0.000 0.000 0.283 39 G C -0.547 174.301 174.900 -0.086 0.000 1.177 39 G CA -0.398 44.696 45.100 -0.011 0.000 0.842 39 G HN -0.057 nan 8.290 nan 0.000 0.503 40 L N 2.391 123.559 121.223 -0.092 0.000 2.309 40 L HA 0.606 4.946 4.340 -0.000 0.000 0.282 40 L C 0.152 176.813 176.870 -0.347 0.000 1.036 40 L CA -0.996 53.744 54.840 -0.167 0.000 0.806 40 L CB 1.512 43.651 42.059 0.133 0.000 1.220 40 L HN 0.354 nan 8.230 nan 0.000 0.429 41 R N 1.813 121.855 120.500 -0.763 0.000 2.854 41 R HA 0.773 5.113 4.340 -0.000 0.000 0.271 41 R C -1.030 174.512 176.300 -1.264 0.000 0.994 41 R CA -0.583 54.852 56.100 -1.109 0.000 0.945 41 R CB 2.008 31.220 30.300 -1.813 0.000 1.194 41 R HN 0.872 nan 8.270 nan 0.000 0.476 42 C N -0.972 117.809 119.300 -0.864 0.000 3.285 42 C HA 0.817 5.277 4.460 -0.000 0.000 0.325 42 C C -1.225 173.722 174.990 -0.072 0.000 1.304 42 C CA -1.020 57.735 59.018 -0.439 0.000 1.319 42 C CB 2.095 29.723 27.740 -0.188 0.000 1.640 42 C HN 0.969 nan 8.230 nan 0.000 0.477 43 K N 0.435 120.959 120.400 0.208 0.000 2.548 43 K HA 0.855 5.175 4.320 -0.000 0.000 0.282 43 K C -1.241 175.594 176.600 0.391 0.000 1.006 43 K CA -0.307 56.119 56.287 0.233 0.000 0.892 43 K CB 1.723 34.318 32.500 0.157 0.000 1.499 43 K HN 0.723 nan 8.250 nan 0.000 0.433 44 T N 1.057 115.835 114.554 0.374 0.000 2.863 44 T HA 0.539 4.888 4.350 -0.000 0.000 0.285 44 T C -0.965 173.912 174.700 0.295 0.000 1.009 44 T CA -1.003 61.301 62.100 0.341 0.000 0.989 44 T CB 1.096 70.093 68.868 0.216 0.000 1.004 44 T HN 0.694 nan 8.240 nan 0.000 0.455 45 R N 0.206 120.739 120.500 0.054 0.000 2.854 45 R HA 0.757 5.096 4.340 -0.000 0.000 0.271 45 R C -1.209 175.035 176.300 -0.094 0.000 0.994 45 R CA -0.882 55.101 56.100 -0.195 0.000 0.945 45 R CB 0.912 30.701 30.300 -0.851 0.000 1.194 45 R HN 0.426 nan 8.270 nan 0.000 0.476 46 T N 2.911 117.407 114.554 -0.097 0.000 2.767 46 T HA 0.389 4.739 4.350 -0.000 0.000 0.288 46 T C 0.023 174.680 174.700 -0.073 0.000 0.963 46 T CA -0.557 61.514 62.100 -0.048 0.000 1.019 46 T CB 0.553 69.406 68.868 -0.026 0.000 0.923 46 T HN 0.288 nan 8.240 nan 0.000 0.468 47 L N 2.275 123.474 121.223 -0.039 0.000 2.334 47 L HA 0.473 4.813 4.340 -0.000 0.000 0.270 47 L C 0.900 177.757 176.870 -0.021 0.000 1.018 47 L CA -1.053 53.763 54.840 -0.040 0.000 0.811 47 L CB 1.118 43.165 42.059 -0.020 0.000 1.271 47 L HN 0.467 nan 8.230 nan 0.000 0.443 48 D N 0.018 120.405 120.400 -0.023 0.000 2.219 48 D HA -0.038 4.602 4.640 -0.000 0.000 0.205 48 D C 0.542 176.839 176.300 -0.005 0.000 0.970 48 D CA 0.943 54.935 54.000 -0.014 0.000 0.851 48 D CB 0.285 41.076 40.800 -0.016 0.000 0.943 48 D HN 0.584 nan 8.370 nan 0.000 0.488 49 S N -1.359 114.339 115.700 -0.004 0.000 2.588 49 S HA 0.236 4.705 4.470 -0.000 0.000 0.269 49 S C -0.828 173.775 174.600 0.004 0.000 1.157 49 S CA -1.096 57.105 58.200 0.001 0.000 0.824 49 S CB 2.367 65.566 63.200 -0.001 0.000 1.126 49 S HN -0.032 nan 8.310 nan 0.000 0.464 50 E N 2.216 122.420 120.200 0.007 0.000 2.351 50 E HA 0.271 4.621 4.350 -0.000 0.000 0.266 50 E C -2.110 174.491 176.600 0.002 0.000 1.031 50 E CA -1.679 54.726 56.400 0.009 0.000 0.911 50 E CB 0.330 30.035 29.700 0.009 0.000 0.986 50 E HN 0.395 nan 8.360 nan 0.000 0.446 51 P HA 0.087 nan 4.420 nan 0.000 0.276 51 P C -0.595 176.697 177.300 -0.014 0.000 1.230 51 P CA -0.168 62.928 63.100 -0.006 0.000 0.776 51 P CB 1.086 32.783 31.700 -0.004 0.000 0.888 52 K N 0.804 121.193 120.400 -0.017 0.000 2.374 52 K HA 0.181 4.501 4.320 -0.000 0.000 0.196 52 K C 0.187 176.767 176.600 -0.033 0.000 1.023 52 K CA 0.311 56.584 56.287 -0.023 0.000 1.103 52 K CB -0.243 32.247 32.500 -0.018 0.000 0.848 52 K HN 0.728 nan 8.250 nan 0.000 0.528 53 C N -5.391 113.887 119.300 -0.036 0.000 3.231 53 C HA 0.192 4.652 4.460 -0.000 0.000 0.343 53 C C 1.356 176.315 174.990 -0.051 0.000 1.349 53 C CA -1.228 57.760 59.018 -0.050 0.000 1.209 53 C CB 0.409 28.123 27.740 -0.043 0.000 1.475 53 C HN -0.103 nan 8.230 nan 0.000 0.460 54 V N 1.088 120.960 119.914 -0.070 0.000 2.688 54 V HA -0.145 3.975 4.120 -0.000 0.000 0.256 54 V C 2.095 178.166 176.094 -0.039 0.000 1.084 54 V CA 2.888 65.146 62.300 -0.071 0.000 1.103 54 V CB -0.574 31.195 31.823 -0.090 0.000 0.688 54 V HN 0.955 nan 8.190 nan 0.000 0.480 55 E N -0.088 120.096 120.200 -0.027 0.000 2.285 55 E HA -0.077 4.272 4.350 -0.000 0.000 0.194 55 E C 1.968 178.564 176.600 -0.006 0.000 0.997 55 E CA 0.752 57.144 56.400 -0.013 0.000 0.845 55 E CB -0.068 29.625 29.700 -0.012 0.000 0.782 55 E HN 0.712 nan 8.360 nan 0.000 0.491 56 E N 0.017 120.211 120.200 -0.010 0.000 2.502 56 E HA 0.055 4.404 4.350 -0.000 0.000 0.194 56 E C -0.163 176.441 176.600 0.007 0.000 1.062 56 E CA -0.081 56.317 56.400 -0.003 0.000 0.867 56 E CB 0.216 29.912 29.700 -0.007 0.000 0.888 56 E HN 0.215 nan 8.360 nan 0.000 0.510 57 L N 2.934 124.164 121.223 0.011 0.000 2.326 57 L HA 0.259 4.599 4.340 -0.000 0.000 0.278 57 L C -1.921 174.997 176.870 0.080 0.000 1.092 57 L CA -2.049 52.818 54.840 0.044 0.000 0.810 57 L CB 0.443 42.507 42.059 0.009 0.000 1.153 57 L HN -0.104 nan 8.230 nan 0.000 0.439 58 P HA 0.138 nan 4.420 nan 0.000 0.277 58 P C -0.701 176.736 177.300 0.228 0.000 1.240 58 P CA -0.559 62.606 63.100 0.109 0.000 0.798 58 P CB 0.726 32.442 31.700 0.026 0.000 0.979 59 E N 0.403 120.722 120.200 0.199 0.000 2.436 59 E HA 0.042 4.392 4.350 -0.000 0.000 0.262 59 E C -0.661 176.154 176.600 0.359 0.000 1.063 59 E CA 0.556 57.127 56.400 0.285 0.000 0.944 59 E CB 0.335 30.163 29.700 0.214 0.000 0.950 59 E HN 0.437 nan 8.360 nan 0.000 0.444 60 W N 1.551 122.947 121.300 0.159 0.000 3.163 60 W HA 0.298 4.958 4.660 -0.000 0.000 0.395 60 W C -1.225 175.306 176.519 0.020 0.000 1.100 60 W CA -0.436 56.915 57.345 0.010 0.000 1.134 60 W CB 0.655 29.983 29.460 -0.220 0.000 1.496 60 W HN 0.672 nan 8.180 nan 0.000 0.605 61 N N 0.446 119.032 118.700 -0.190 0.000 3.039 61 N HA 0.622 5.362 4.740 -0.000 0.000 0.257 61 N C -1.413 173.780 175.510 -0.528 0.000 1.497 61 N CA -0.396 52.456 53.050 -0.330 0.000 0.861 61 N CB 2.643 40.928 38.487 -0.338 0.000 1.479 61 N HN 0.395 nan 8.380 nan 0.000 0.547 62 F N -2.263 117.318 119.950 -0.616 0.000 2.831 62 F HA 0.458 4.984 4.527 -0.000 0.000 0.318 62 F C -1.325 174.287 175.800 -0.313 0.000 1.174 62 F CA -1.103 56.574 58.000 -0.538 0.000 0.918 62 F CB 0.815 39.405 39.000 -0.683 0.000 1.364 62 F HN 0.283 nan 8.300 nan 0.000 0.475 63 D N 0.971 121.310 120.400 -0.101 0.000 2.453 63 D HA 0.267 4.907 4.640 -0.000 0.000 0.223 63 D C 1.334 177.589 176.300 -0.075 0.000 1.183 63 D CA 0.351 54.273 54.000 -0.128 0.000 0.933 63 D CB 0.937 41.731 40.800 -0.010 0.000 1.038 63 D HN 0.854 nan 8.370 nan 0.000 0.513 64 G N 2.171 110.734 108.800 -0.395 0.000 2.485 64 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.221 64 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.221 64 G C 1.425 176.325 174.900 0.001 0.000 1.115 64 G CA 1.061 46.054 45.100 -0.179 0.000 0.751 64 G HN 0.538 nan 8.290 nan 0.000 0.567 65 S N -0.586 115.090 115.700 -0.039 0.000 2.561 65 S HA 0.136 4.606 4.470 -0.000 0.000 0.225 65 S C 1.870 176.484 174.600 0.024 0.000 0.977 65 S CA 1.177 59.369 58.200 -0.015 0.000 0.926 65 S CB 0.068 63.241 63.200 -0.044 0.000 0.769 65 S HN 0.107 nan 8.310 nan 0.000 0.533 66 S N 0.958 116.696 115.700 0.064 0.000 2.539 66 S HA 0.167 4.637 4.470 -0.000 0.000 0.221 66 S C 1.143 175.808 174.600 0.108 0.000 0.987 66 S CA 0.366 58.610 58.200 0.073 0.000 0.929 66 S CB 0.685 63.926 63.200 0.069 0.000 0.832 66 S HN 0.858 nan 8.310 nan 0.000 0.492 67 T N -0.740 113.913 114.554 0.165 0.000 3.200 67 T HA 0.408 4.758 4.350 -0.000 0.000 0.284 67 T C 0.552 175.336 174.700 0.140 0.000 1.009 67 T CA -0.320 61.888 62.100 0.180 0.000 0.907 67 T CB -0.303 68.770 68.868 0.341 0.000 1.120 67 T HN 0.165 nan 8.240 nan 0.000 0.534 68 L N 0.084 121.364 121.223 0.095 0.000 3.898 68 L HA -0.243 4.096 4.340 -0.000 0.000 0.407 68 L C 0.757 177.671 176.870 0.074 0.000 1.207 68 L CA 0.912 55.791 54.840 0.066 0.000 0.931 68 L CB -1.241 40.849 42.059 0.053 0.000 2.014 68 L HN 0.539 nan 8.230 nan 0.000 0.858 69 Q N -1.429 118.424 119.800 0.088 0.000 2.211 69 Q HA 0.198 4.538 4.340 -0.000 0.000 0.242 69 Q C 0.564 176.582 176.000 0.031 0.000 0.825 69 Q CA 0.692 56.547 55.803 0.086 0.000 0.951 69 Q CB 1.279 30.119 28.738 0.170 0.000 1.130 69 Q HN 0.648 nan 8.270 nan 0.000 0.496 70 S N -0.968 114.730 115.700 -0.004 0.000 2.703 70 S HA 0.357 4.826 4.470 -0.000 0.000 0.273 70 S C -1.522 173.044 174.600 -0.058 0.000 1.178 70 S CA -1.062 57.111 58.200 -0.044 0.000 0.838 70 S CB 1.491 64.636 63.200 -0.091 0.000 1.178 70 S HN -0.055 nan 8.310 nan 0.000 0.494 71 E N 0.319 120.465 120.200 -0.090 0.000 2.216 71 E HA 0.369 4.719 4.350 -0.000 0.000 0.279 71 E C 1.329 177.873 176.600 -0.093 0.000 0.997 71 E CA -0.131 56.217 56.400 -0.086 0.000 0.817 71 E CB 1.209 30.846 29.700 -0.105 0.000 1.096 71 E HN 0.877 nan 8.360 nan 0.000 0.393 72 G N 2.357 111.114 108.800 -0.071 0.000 2.556 72 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.220 72 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.220 72 G C 1.427 176.277 174.900 -0.082 0.000 1.156 72 G CA 1.552 46.611 45.100 -0.069 0.000 0.766 72 G HN 0.534 nan 8.290 nan 0.000 0.583 73 S N -0.798 114.851 115.700 -0.084 0.000 2.527 73 S HA 0.072 4.542 4.470 -0.000 0.000 0.222 73 S C 1.023 175.558 174.600 -0.109 0.000 0.985 73 S CA 0.772 58.921 58.200 -0.085 0.000 0.921 73 S CB 0.111 63.267 63.200 -0.074 0.000 0.772 73 S HN 0.310 nan 8.310 nan 0.000 0.529 74 N N 0.947 119.562 118.700 -0.141 0.000 2.726 74 N HA 0.290 5.029 4.740 -0.000 0.000 0.253 74 N C 0.206 175.603 175.510 -0.187 0.000 1.530 74 N CA 0.270 53.214 53.050 -0.177 0.000 0.772 74 N CB 1.146 39.480 38.487 -0.254 0.000 1.220 74 N HN 0.234 nan 8.380 nan 0.000 0.508 75 S N -0.673 114.925 115.700 -0.170 0.000 2.527 75 S HA 0.178 4.648 4.470 -0.000 0.000 0.227 75 S C 0.123 174.556 174.600 -0.278 0.000 1.059 75 S CA -0.140 57.946 58.200 -0.191 0.000 0.919 75 S CB -0.052 63.056 63.200 -0.154 0.000 0.805 75 S HN 0.245 nan 8.310 nan 0.000 0.500 76 D N 2.433 122.661 120.400 -0.287 0.000 2.583 76 D HA 0.284 4.924 4.640 -0.000 0.000 0.232 76 D C -0.236 175.759 176.300 -0.509 0.000 1.128 76 D CA 1.193 54.948 54.000 -0.408 0.000 0.859 76 D CB 0.123 40.708 40.800 -0.358 0.000 1.169 76 D HN 0.378 nan 8.370 nan 0.000 0.481 77 M N 1.168 120.313 119.600 -0.758 0.000 2.572 77 M HA 0.359 4.839 4.480 -0.000 0.000 0.299 77 M C -0.913 175.045 176.300 -0.570 0.000 1.205 77 M CA -0.992 53.899 55.300 -0.682 0.000 0.876 77 M CB 1.695 33.788 32.600 -0.845 0.000 1.728 77 M HN 0.227 nan 8.290 nan 0.000 0.458 78 Y N 1.409 121.633 120.300 -0.127 0.000 2.301 78 Y HA 0.530 5.080 4.550 -0.000 0.000 0.325 78 Y C -0.330 175.649 175.900 0.131 0.000 1.203 78 Y CA -0.356 57.760 58.100 0.027 0.000 1.255 78 Y CB 0.792 39.320 38.460 0.114 0.000 1.232 78 Y HN 0.418 nan 8.280 nan 0.000 0.501 79 L N 3.753 125.166 121.223 0.317 0.000 2.319 79 L HA 0.511 4.851 4.340 -0.000 0.000 0.281 79 L C -1.200 175.894 176.870 0.373 0.000 1.005 79 L CA -0.831 54.186 54.840 0.295 0.000 0.828 79 L CB 1.247 43.447 42.059 0.234 0.000 1.227 79 L HN 0.320 nan 8.230 nan 0.000 0.415 80 V N 4.643 124.765 119.914 0.347 0.000 2.334 80 V HA 0.320 4.440 4.120 -0.000 0.000 0.281 80 V C -2.079 174.130 176.094 0.192 0.000 1.016 80 V CA -1.942 60.523 62.300 0.275 0.000 0.832 80 V CB 1.468 33.473 31.823 0.302 0.000 0.999 80 V HN 0.550 nan 8.190 nan 0.000 0.439 81 P HA 0.038 nan 4.420 nan 0.000 0.263 81 P C 0.268 177.589 177.300 0.035 0.000 1.175 81 P CA 0.681 63.783 63.100 0.003 0.000 0.761 81 P CB 0.935 32.608 31.700 -0.046 0.000 0.794 82 A N 2.899 125.731 122.820 0.019 0.000 1.989 82 A HA 0.628 4.948 4.320 -0.000 0.000 0.201 82 A C 0.451 178.043 177.584 0.014 0.000 1.720 82 A CA 0.871 52.932 52.037 0.040 0.000 0.956 82 A CB -0.170 18.871 19.000 0.068 0.000 1.094 82 A HN 0.544 nan 8.150 nan 0.000 0.561 83 A N -0.034 122.791 122.820 0.007 0.000 2.374 83 A HA 0.717 5.037 4.320 -0.000 0.000 0.305 83 A C -0.635 176.836 177.584 -0.188 0.000 1.053 83 A CA -0.236 51.749 52.037 -0.087 0.000 0.726 83 A CB 0.787 19.804 19.000 0.027 0.000 1.229 83 A HN 0.549 nan 8.150 nan 0.000 0.431 84 M N 2.593 121.977 119.600 -0.360 0.000 2.404 84 M HA 0.820 5.299 4.480 -0.000 0.000 0.338 84 M C -1.939 174.008 176.300 -0.588 0.000 1.150 84 M CA -0.333 54.783 55.300 -0.306 0.000 1.016 84 M CB 0.876 33.361 32.600 -0.191 0.000 1.672 84 M HN 0.643 nan 8.290 nan 0.000 0.448 85 F N 1.344 121.268 119.950 -0.044 0.000 2.650 85 F HA 0.578 5.105 4.527 -0.000 0.000 0.320 85 F C -0.224 175.561 175.800 -0.025 0.000 1.091 85 F CA -0.856 57.113 58.000 -0.052 0.000 0.962 85 F CB 1.602 40.561 39.000 -0.069 0.000 1.363 85 F HN 0.468 nan 8.300 nan 0.000 0.482 86 R N 0.522 121.131 120.500 0.181 0.000 2.539 86 R HA 0.204 4.543 4.340 -0.000 0.000 0.275 86 R C -1.009 175.395 176.300 0.173 0.000 1.077 86 R CA -0.503 55.662 56.100 0.108 0.000 1.097 86 R CB 0.364 30.635 30.300 -0.048 0.000 1.018 86 R HN 0.403 nan 8.270 nan 0.000 0.483 87 D N 3.299 123.815 120.400 0.192 0.000 2.347 87 D HA 0.113 4.753 4.640 -0.000 0.000 0.235 87 D C -1.678 174.685 176.300 0.105 0.000 1.149 87 D CA -2.247 51.854 54.000 0.168 0.000 0.850 87 D CB 1.491 42.412 40.800 0.201 0.000 1.061 87 D HN 0.251 nan 8.370 nan 0.000 0.487 88 P HA 0.020 nan 4.420 nan 0.000 0.240 88 P C 1.029 178.001 177.300 -0.547 0.000 1.190 88 P CA 0.209 63.046 63.100 -0.437 0.000 0.781 88 P CB 0.110 31.483 31.700 -0.546 0.000 0.931 89 F N 0.697 120.637 119.950 -0.017 0.000 2.335 89 F HA 0.183 4.710 4.527 -0.000 0.000 0.296 89 F C 2.345 178.133 175.800 -0.020 0.000 1.091 89 F CA 0.853 58.836 58.000 -0.028 0.000 1.399 89 F CB -0.525 38.479 39.000 0.007 0.000 1.067 89 F HN -0.171 nan 8.300 nan 0.000 0.520 90 R N -0.549 120.037 120.500 0.145 0.000 2.446 90 R HA 0.223 4.562 4.340 -0.000 0.000 0.254 90 R C -0.057 176.281 176.300 0.064 0.000 0.918 90 R CA -0.133 56.030 56.100 0.105 0.000 1.069 90 R CB 0.517 30.902 30.300 0.141 0.000 1.194 90 R HN -0.032 nan 8.270 nan 0.000 0.534 91 K N 0.482 120.908 120.400 0.043 0.000 1.501 91 K HA -0.129 4.190 4.320 -0.000 0.000 0.829 91 K C -1.274 175.443 176.600 0.194 0.000 2.218 91 K CA 0.551 56.895 56.287 0.094 0.000 1.473 91 K CB -0.479 32.033 32.500 0.020 0.000 2.755 91 K HN 0.016 nan 8.250 nan 0.000 0.179 92 D N 1.828 122.374 120.400 0.243 0.000 2.424 92 D HA 0.107 4.747 4.640 -0.000 0.000 0.244 92 D C -1.576 174.783 176.300 0.098 0.000 1.134 92 D CA -0.771 53.317 54.000 0.148 0.000 0.881 92 D CB 0.549 41.417 40.800 0.114 0.000 1.191 92 D HN 0.218 nan 8.370 nan 0.000 0.445 93 P HA 0.147 nan 4.420 nan 0.000 0.289 93 P C -0.421 176.920 177.300 0.068 0.000 1.599 93 P CA -0.353 62.783 63.100 0.060 0.000 1.239 93 P CB 0.644 32.369 31.700 0.042 0.000 1.581 94 N N 1.599 120.355 118.700 0.093 0.000 2.424 94 N HA 0.230 4.969 4.740 -0.000 0.000 0.257 94 N C 0.278 175.858 175.510 0.116 0.000 1.250 94 N CA 0.213 53.326 53.050 0.104 0.000 0.946 94 N CB 0.905 39.464 38.487 0.120 0.000 1.175 94 N HN -0.003 nan 8.380 nan 0.000 0.477 95 K N 0.922 121.397 120.400 0.125 0.000 2.502 95 K HA 0.474 4.794 4.320 -0.000 0.000 0.257 95 K C -0.704 175.987 176.600 0.151 0.000 0.938 95 K CA -0.505 55.853 56.287 0.118 0.000 0.819 95 K CB 1.873 34.415 32.500 0.071 0.000 1.333 95 K HN 0.374 nan 8.250 nan 0.000 0.434 96 L N 1.464 122.786 121.223 0.164 0.000 2.309 96 L HA 0.563 4.903 4.340 -0.000 0.000 0.282 96 L C -0.355 176.571 176.870 0.092 0.000 1.036 96 L CA -1.261 53.676 54.840 0.162 0.000 0.806 96 L CB 1.569 43.763 42.059 0.225 0.000 1.220 96 L HN 0.148 nan 8.230 nan 0.000 0.429 97 V N 3.969 123.879 119.914 -0.006 0.000 2.409 97 V HA 0.269 4.389 4.120 -0.000 0.000 0.290 97 V C -0.244 175.804 176.094 -0.078 0.000 1.017 97 V CA -0.545 61.683 62.300 -0.119 0.000 0.841 97 V CB 1.841 33.401 31.823 -0.440 0.000 1.003 97 V HN 0.470 nan 8.190 nan 0.000 0.426 98 L N 5.675 126.911 121.223 0.022 0.000 2.360 98 L HA 0.500 4.840 4.340 -0.000 0.000 0.276 98 L C -0.104 176.788 176.870 0.038 0.000 1.121 98 L CA 0.785 55.660 54.840 0.058 0.000 0.845 98 L CB 0.369 42.530 42.059 0.171 0.000 1.143 98 L HN 0.797 nan 8.230 nan 0.000 0.452 99 C N 3.610 122.947 119.300 0.063 0.000 2.470 99 C HA 0.505 4.965 4.460 -0.000 0.000 0.341 99 C C 0.097 175.124 174.990 0.060 0.000 1.190 99 C CA -0.896 58.173 59.018 0.084 0.000 1.904 99 C CB 1.494 29.326 27.740 0.154 0.000 2.354 99 C HN 0.754 nan 8.230 nan 0.000 0.509 100 E N 0.625 120.858 120.200 0.055 0.000 2.266 100 E HA 0.448 4.798 4.350 -0.000 0.000 0.277 100 E C -1.076 175.450 176.600 -0.123 0.000 1.018 100 E CA -0.268 56.080 56.400 -0.088 0.000 0.840 100 E CB 1.444 31.081 29.700 -0.104 0.000 1.082 100 E HN 0.409 nan 8.360 nan 0.000 0.395 101 V N 4.334 124.075 119.914 -0.290 0.000 2.394 101 V HA 0.352 4.471 4.120 -0.000 0.000 0.282 101 V C -0.560 175.255 176.094 -0.464 0.000 1.031 101 V CA -0.336 61.868 62.300 -0.160 0.000 0.881 101 V CB 0.163 31.990 31.823 0.006 0.000 0.982 101 V HN 0.489 nan 8.190 nan 0.000 0.451 102 F N 2.477 122.476 119.950 0.081 0.000 2.579 102 F HA 0.618 5.145 4.527 -0.000 0.000 0.324 102 F C 0.519 176.381 175.800 0.103 0.000 1.058 102 F CA -1.036 56.987 58.000 0.038 0.000 0.944 102 F CB 1.682 40.657 39.000 -0.042 0.000 1.245 102 F HN 0.299 nan 8.300 nan 0.000 0.477 103 K N 0.186 120.729 120.400 0.238 0.000 2.179 103 K HA 0.174 4.494 4.320 -0.000 0.000 0.238 103 K C 0.829 177.556 176.600 0.212 0.000 1.033 103 K CA -0.451 55.935 56.287 0.165 0.000 0.926 103 K CB 0.363 32.918 32.500 0.090 0.000 1.151 103 K HN 0.762 nan 8.250 nan 0.000 0.492 104 Y N 0.523 120.861 120.300 0.063 0.000 2.181 104 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 104 Y C 1.279 177.272 175.900 0.156 0.000 1.179 104 Y CA 1.694 59.831 58.100 0.061 0.000 1.179 104 Y CB -0.643 37.801 38.460 -0.025 0.000 0.973 104 Y HN 0.617 nan 8.280 nan 0.000 0.519 105 N N 0.707 118.911 118.700 -0.828 0.000 2.362 105 N HA -0.017 4.723 4.740 -0.000 0.000 0.204 105 N C 0.170 175.518 175.510 -0.271 0.000 1.166 105 N CA 0.302 52.983 53.050 -0.617 0.000 0.831 105 N CB -0.356 37.608 38.487 -0.872 0.000 1.008 105 N HN 0.504 nan 8.380 nan 0.000 0.472 106 R N -1.373 119.047 120.500 -0.133 0.000 4.000 106 R HA -0.161 4.179 4.340 -0.000 0.000 0.362 106 R C -0.533 175.691 176.300 -0.126 0.000 1.183 106 R CA 0.749 56.715 56.100 -0.224 0.000 1.011 106 R CB -1.188 28.884 30.300 -0.381 0.000 1.501 106 R HN 0.368 nan 8.270 nan 0.000 0.553 107 R N 0.701 121.175 120.500 -0.044 0.000 2.528 107 R HA 0.318 4.657 4.340 -0.000 0.000 0.271 107 R C -2.172 174.219 176.300 0.152 0.000 1.056 107 R CA -2.317 53.794 56.100 0.018 0.000 1.117 107 R CB -0.010 30.261 30.300 -0.048 0.000 1.085 107 R HN -0.108 nan 8.270 nan 0.000 0.530 108 P HA 0.045 nan 4.420 nan 0.000 0.268 108 P C -0.572 176.653 177.300 -0.126 0.000 1.205 108 P CA 0.025 63.005 63.100 -0.200 0.000 0.771 108 P CB 0.475 32.010 31.700 -0.275 0.000 0.858 109 A N 2.837 125.556 122.820 -0.168 0.000 2.386 109 A HA 0.060 4.380 4.320 -0.000 0.000 0.246 109 A C 1.325 178.883 177.584 -0.043 0.000 1.089 109 A CA 0.056 52.058 52.037 -0.058 0.000 0.790 109 A CB -0.125 18.860 19.000 -0.026 0.000 1.042 109 A HN 0.521 nan 8.150 nan 0.000 0.497 110 E N -0.093 120.108 120.200 0.001 0.000 2.153 110 E HA -0.120 4.229 4.350 -0.000 0.000 0.194 110 E C 1.807 178.417 176.600 0.017 0.000 0.988 110 E CA 2.088 58.497 56.400 0.014 0.000 0.811 110 E CB -0.289 29.430 29.700 0.031 0.000 0.746 110 E HN 0.829 nan 8.360 nan 0.000 0.466 111 T N -1.611 112.953 114.554 0.017 0.000 3.163 111 T HA 0.066 4.416 4.350 -0.000 0.000 0.252 111 T C 0.558 175.251 174.700 -0.011 0.000 1.056 111 T CA -0.387 61.727 62.100 0.024 0.000 0.947 111 T CB -0.237 68.654 68.868 0.038 0.000 1.016 111 T HN -0.122 nan 8.240 nan 0.000 0.554 112 N N 1.825 120.487 118.700 -0.063 0.000 2.663 112 N HA 0.209 4.949 4.740 -0.000 0.000 0.250 112 N C 0.580 176.038 175.510 -0.087 0.000 1.129 112 N CA -0.547 52.422 53.050 -0.135 0.000 0.995 112 N CB -0.036 38.279 38.487 -0.286 0.000 1.324 112 N HN 0.445 nan 8.380 nan 0.000 0.512 113 L N 1.766 122.975 121.223 -0.024 0.000 2.558 113 L HA 0.191 4.531 4.340 -0.000 0.000 0.225 113 L C 2.229 179.040 176.870 -0.099 0.000 1.128 113 L CA 0.005 54.863 54.840 0.030 0.000 0.868 113 L CB -0.041 42.120 42.059 0.171 0.000 1.006 113 L HN 0.423 nan 8.230 nan 0.000 0.454 114 R N -0.210 120.034 120.500 -0.427 0.000 2.115 114 R HA -0.192 4.148 4.340 -0.000 0.000 0.226 114 R C 2.233 178.322 176.300 -0.351 0.000 1.100 114 R CA 1.255 56.821 56.100 -0.891 0.000 0.980 114 R CB -0.076 29.489 30.300 -1.225 0.000 0.875 114 R HN 0.324 nan 8.270 nan 0.000 0.445 115 H N -0.386 118.532 119.070 -0.252 0.000 2.293 115 H HA -0.050 4.506 4.556 -0.000 0.000 0.300 115 H C 1.655 176.951 175.328 -0.053 0.000 1.082 115 H CA 2.601 58.583 56.048 -0.109 0.000 1.308 115 H CB -0.088 29.640 29.762 -0.057 0.000 1.375 115 H HN 0.089 nan 8.280 nan 0.000 0.495 116 T N -0.798 113.782 114.554 0.043 0.000 2.821 116 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 116 T C 2.359 177.060 174.700 0.002 0.000 1.046 116 T CA 1.122 63.237 62.100 0.025 0.000 1.139 116 T CB -0.908 67.998 68.868 0.062 0.000 0.871 116 T HN 0.527 nan 8.240 nan 0.000 0.454 117 C N 1.653 120.951 119.300 -0.003 0.000 2.413 117 C HA -0.078 4.382 4.460 -0.000 0.000 0.276 117 C C 2.740 177.745 174.990 0.026 0.000 1.236 117 C CA 1.054 60.097 59.018 0.041 0.000 1.735 117 C CB -0.898 26.904 27.740 0.104 0.000 2.031 117 C HN 0.517 nan 8.230 nan 0.000 0.474 118 K N -0.119 120.253 120.400 -0.047 0.000 2.063 118 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 118 K C 2.348 178.931 176.600 -0.028 0.000 1.048 118 K CA 1.548 57.814 56.287 -0.035 0.000 0.928 118 K CB -0.242 32.198 32.500 -0.100 0.000 0.713 118 K HN 0.551 nan 8.250 nan 0.000 0.442 119 R N 0.390 120.852 120.500 -0.064 0.000 2.070 119 R HA -0.091 4.249 4.340 -0.000 0.000 0.233 119 R C 2.369 178.676 176.300 0.012 0.000 1.137 119 R CA 1.512 57.589 56.100 -0.038 0.000 0.945 119 R CB -0.362 29.910 30.300 -0.047 0.000 0.845 119 R HN 0.194 nan 8.270 nan 0.000 0.430 120 I N 0.824 121.414 120.570 0.033 0.000 2.248 120 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 120 I C 2.293 178.462 176.117 0.087 0.000 1.107 120 I CA 1.554 62.893 61.300 0.065 0.000 1.373 120 I CB -0.723 37.327 38.000 0.083 0.000 1.055 120 I HN 0.256 nan 8.210 nan 0.000 0.418 121 M N -0.052 119.607 119.600 0.098 0.000 2.175 121 M HA -0.161 4.318 4.480 -0.000 0.000 0.264 121 M C 1.732 178.084 176.300 0.087 0.000 1.063 121 M CA 1.429 56.807 55.300 0.129 0.000 1.119 121 M CB -1.203 31.492 32.600 0.159 0.000 1.377 121 M HN 0.195 nan 8.290 nan 0.000 0.415 122 D N -0.018 120.414 120.400 0.053 0.000 2.224 122 D HA -0.048 4.592 4.640 -0.000 0.000 0.205 122 D C 1.956 178.269 176.300 0.022 0.000 0.965 122 D CA 0.914 54.932 54.000 0.030 0.000 0.852 122 D CB -0.144 40.663 40.800 0.012 0.000 0.947 122 D HN 0.381 nan 8.370 nan 0.000 0.494 123 M N 0.203 119.822 119.600 0.031 0.000 2.557 123 M HA -0.061 4.419 4.480 -0.000 0.000 0.259 123 M C 1.229 177.545 176.300 0.027 0.000 1.086 123 M CA 0.748 56.065 55.300 0.027 0.000 1.096 123 M CB 0.506 33.127 32.600 0.036 0.000 1.424 123 M HN -0.072 nan 8.290 nan 0.000 0.488 124 V N -4.104 115.831 119.914 0.035 0.000 3.172 124 V HA 0.230 4.350 4.120 -0.000 0.000 0.343 124 V C 1.332 177.418 176.094 -0.014 0.000 1.429 124 V CA 0.183 62.499 62.300 0.027 0.000 1.149 124 V CB -0.518 31.351 31.823 0.076 0.000 1.106 124 V HN 0.301 nan 8.190 nan 0.000 0.526 125 S N 0.574 116.248 115.700 -0.043 0.000 2.447 125 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 125 S C 1.539 175.925 174.600 -0.357 0.000 1.006 125 S CA 1.546 59.673 58.200 -0.121 0.000 0.957 125 S CB -0.668 62.492 63.200 -0.066 0.000 0.773 125 S HN 0.588 nan 8.310 nan 0.000 0.507 126 N N 2.201 120.754 118.700 -0.246 0.000 2.223 126 N HA -0.048 4.692 4.740 -0.000 0.000 0.185 126 N C 1.553 176.913 175.510 -0.249 0.000 1.016 126 N CA 1.276 54.168 53.050 -0.262 0.000 0.863 126 N CB -0.430 37.994 38.487 -0.106 0.000 0.983 126 N HN 0.689 nan 8.380 nan 0.000 0.429 127 Q N -0.206 119.491 119.800 -0.171 0.000 2.403 127 Q HA 0.082 4.421 4.340 -0.000 0.000 0.203 127 Q C -0.652 175.315 176.000 -0.056 0.000 0.932 127 Q CA -0.098 55.646 55.803 -0.098 0.000 0.945 127 Q CB 0.076 28.770 28.738 -0.073 0.000 1.045 127 Q HN 0.372 nan 8.270 nan 0.000 0.511 128 H N 0.366 119.429 119.070 -0.013 0.000 2.496 128 H HA -0.099 4.457 4.556 -0.000 0.000 0.323 128 H C -2.345 172.978 175.328 -0.008 0.000 1.054 128 H CA 0.216 56.282 56.048 0.030 0.000 1.095 128 H CB -1.202 28.556 29.762 -0.008 0.000 1.595 128 H HN 0.334 nan 8.280 nan 0.000 0.388 129 P HA -0.027 nan 4.420 nan 0.000 0.271 129 P C 0.092 177.512 177.300 0.201 0.000 1.226 129 P CA 0.289 63.441 63.100 0.087 0.000 0.765 129 P CB 0.451 32.262 31.700 0.184 0.000 0.835 130 W N 3.943 125.098 121.300 -0.243 0.000 2.551 130 W HA 0.502 5.161 4.660 -0.000 0.000 0.330 130 W C -0.361 175.925 176.519 -0.389 0.000 1.063 130 W CA -0.328 56.897 57.345 -0.199 0.000 1.222 130 W CB 0.420 29.811 29.460 -0.116 0.000 1.349 130 W HN 0.235 nan 8.180 nan 0.000 0.536 131 F N 0.832 120.940 119.950 0.264 0.000 2.576 131 F HA 0.742 5.269 4.527 -0.000 0.000 0.313 131 F C 0.682 176.485 175.800 0.004 0.000 1.078 131 F CA -1.262 56.816 58.000 0.130 0.000 0.921 131 F CB 2.101 41.134 39.000 0.054 0.000 1.232 131 F HN 0.324 nan 8.300 nan 0.000 0.459 132 G N 2.293 111.179 108.800 0.144 0.000 2.643 132 G HA2 0.688 4.648 3.960 -0.000 0.000 0.305 132 G HA3 0.688 4.648 3.960 -0.000 0.000 0.305 132 G C -1.446 173.460 174.900 0.010 0.000 1.387 132 G CA -0.755 44.358 45.100 0.021 0.000 0.982 132 G HN 0.477 nan 8.290 nan 0.000 0.501 133 M N 1.359 120.937 119.600 -0.036 0.000 2.456 133 M HA 0.376 4.855 4.480 -0.000 0.000 0.324 133 M C -0.633 175.584 176.300 -0.138 0.000 1.124 133 M CA -0.550 54.691 55.300 -0.098 0.000 0.959 133 M CB 3.055 35.549 32.600 -0.177 0.000 1.692 133 M HN 0.416 nan 8.290 nan 0.000 0.444 134 E N 2.185 122.283 120.200 -0.171 0.000 2.103 134 E HA 0.180 4.530 4.350 -0.000 0.000 0.254 134 E C -0.929 175.436 176.600 -0.391 0.000 0.940 134 E CA -0.500 55.761 56.400 -0.231 0.000 0.771 134 E CB 0.901 30.502 29.700 -0.166 0.000 1.153 134 E HN 0.326 nan 8.360 nan 0.000 0.428 135 Q N 3.248 122.701 119.800 -0.579 0.000 2.348 135 Q HA 0.024 4.364 4.340 -0.000 0.000 0.251 135 Q C -0.680 175.017 176.000 -0.505 0.000 1.113 135 Q CA 0.364 55.727 55.803 -0.733 0.000 0.902 135 Q CB 0.235 28.220 28.738 -1.255 0.000 1.333 135 Q HN 0.339 nan 8.270 nan 0.000 0.457 136 E N 3.303 123.323 120.200 -0.300 0.000 2.319 136 E HA 0.398 4.747 4.350 -0.000 0.000 0.268 136 E C -0.938 175.718 176.600 0.094 0.000 1.050 136 E CA -0.538 55.786 56.400 -0.126 0.000 0.878 136 E CB 0.853 30.455 29.700 -0.163 0.000 1.066 136 E HN 0.645 nan 8.360 nan 0.000 0.406 137 Y N -2.451 117.858 120.300 0.014 0.000 2.641 137 Y HA 0.441 4.991 4.550 -0.000 0.000 0.333 137 Y C -1.096 174.860 175.900 0.094 0.000 1.174 137 Y CA -1.164 57.014 58.100 0.130 0.000 1.057 137 Y CB 1.093 39.703 38.460 0.249 0.000 1.322 137 Y HN 0.200 nan 8.280 nan 0.000 0.457 138 T N 3.444 118.055 114.554 0.096 0.000 2.855 138 T HA 0.570 4.920 4.350 -0.000 0.000 0.281 138 T C -0.561 174.185 174.700 0.076 0.000 1.007 138 T CA -0.727 61.371 62.100 -0.003 0.000 1.009 138 T CB 1.126 69.948 68.868 -0.076 0.000 0.983 138 T HN 0.604 nan 8.240 nan 0.000 0.455 139 L N 3.805 125.079 121.223 0.086 0.000 2.326 139 L HA 0.551 4.891 4.340 -0.000 0.000 0.278 139 L C 0.063 176.934 176.870 0.002 0.000 1.092 139 L CA -0.498 54.378 54.840 0.061 0.000 0.810 139 L CB 0.594 42.688 42.059 0.057 0.000 1.153 139 L HN 0.350 nan 8.230 nan 0.000 0.439 140 M N 1.734 121.312 119.600 -0.037 0.000 2.518 140 M HA 0.402 4.882 4.480 -0.000 0.000 0.300 140 M C 0.194 176.497 176.300 0.005 0.000 1.175 140 M CA -0.437 54.824 55.300 -0.064 0.000 0.890 140 M CB 1.799 34.334 32.600 -0.108 0.000 1.710 140 M HN 0.588 nan 8.290 nan 0.000 0.453 141 G N 0.405 109.233 108.800 0.047 0.000 2.636 141 G HA2 0.203 4.163 3.960 -0.000 0.000 0.246 141 G HA3 0.203 4.163 3.960 -0.000 0.000 0.246 141 G C 0.819 175.728 174.900 0.015 0.000 1.216 141 G CA -0.023 45.127 45.100 0.082 0.000 0.854 141 G HN 0.848 nan 8.290 nan 0.000 0.572 142 T N -0.202 114.361 114.554 0.015 0.000 2.778 142 T HA -0.225 4.125 4.350 -0.000 0.000 0.269 142 T C 1.890 176.581 174.700 -0.015 0.000 1.050 142 T CA 2.277 64.371 62.100 -0.010 0.000 1.137 142 T CB -0.441 68.423 68.868 -0.007 0.000 0.860 142 T HN 0.701 nan 8.240 nan 0.000 0.468 143 D N -0.286 120.112 120.400 -0.003 0.000 2.378 143 D HA 0.149 4.789 4.640 -0.000 0.000 0.227 143 D C 1.481 177.769 176.300 -0.020 0.000 1.012 143 D CA 0.966 54.957 54.000 -0.015 0.000 0.905 143 D CB -0.998 39.792 40.800 -0.016 0.000 0.895 143 D HN 0.588 nan 8.370 nan 0.000 0.532 144 G N -0.391 108.397 108.800 -0.021 0.000 2.179 144 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 144 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 144 G C -0.092 174.792 174.900 -0.026 0.000 0.977 144 G CA 0.353 45.432 45.100 -0.035 0.000 0.641 144 G HN 0.716 nan 8.290 nan 0.000 0.533 145 H N 1.106 120.076 119.070 -0.166 0.000 2.495 145 H HA 0.605 5.160 4.556 -0.000 0.000 0.348 145 H C -2.438 172.699 175.328 -0.318 0.000 1.113 145 H CA -1.845 54.049 56.048 -0.256 0.000 1.195 145 H CB 1.947 31.594 29.762 -0.190 0.000 1.521 145 H HN 0.057 nan 8.280 nan 0.000 0.509 146 P HA -0.071 nan 4.420 nan 0.000 0.266 146 P C -0.602 176.416 177.300 -0.470 0.000 1.193 146 P CA 0.100 62.680 63.100 -0.866 0.000 0.770 146 P CB 0.169 30.744 31.700 -1.875 0.000 0.836 147 F N 2.646 122.427 119.950 -0.282 0.000 2.578 147 F HA 0.321 4.848 4.527 -0.000 0.000 0.376 147 F C 1.569 177.325 175.800 -0.073 0.000 1.085 147 F CA 1.639 59.570 58.000 -0.115 0.000 1.260 147 F CB -0.394 38.584 39.000 -0.037 0.000 1.095 147 F HN 0.676 nan 8.300 nan 0.000 0.573 148 G N 3.597 111.884 108.800 -0.855 0.000 2.205 148 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.261 148 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.261 148 G C -0.060 174.473 174.900 -0.612 0.000 0.980 148 G CA -0.013 44.494 45.100 -0.988 0.000 0.632 148 G HN 0.637 nan 8.290 nan 0.000 0.533 149 W N 1.412 122.388 121.300 -0.539 0.000 2.184 149 W HA 0.575 5.235 4.660 -0.000 0.000 0.338 149 W C -1.728 174.665 176.519 -0.211 0.000 1.257 149 W CA -2.168 54.955 57.345 -0.370 0.000 1.243 149 W CB -0.221 28.917 29.460 -0.537 0.000 1.122 149 W HN -0.025 nan 8.180 nan 0.000 0.585 150 P HA -0.035 nan 4.420 nan 0.000 0.266 150 P C -0.135 177.243 177.300 0.131 0.000 1.195 150 P CA 0.017 63.142 63.100 0.042 0.000 0.768 150 P CB 0.624 32.336 31.700 0.019 0.000 0.838 151 S N 3.398 119.121 115.700 0.039 0.000 2.544 151 S HA -0.003 4.467 4.470 -0.000 0.000 0.290 151 S C 0.751 175.273 174.600 -0.129 0.000 1.276 151 S CA 0.159 58.338 58.200 -0.034 0.000 1.075 151 S CB -1.094 62.077 63.200 -0.050 0.000 0.849 151 S HN 0.522 nan 8.310 nan 0.000 0.494 152 N N 1.807 120.286 118.700 -0.368 0.000 2.741 152 N HA -0.139 4.601 4.740 -0.000 0.000 0.251 152 N C -0.197 175.175 175.510 -0.230 0.000 1.112 152 N CA 1.571 54.414 53.050 -0.344 0.000 0.750 152 N CB -1.343 37.039 38.487 -0.176 0.000 1.119 152 N HN 0.911 nan 8.380 nan 0.000 0.561 153 G N -2.251 106.451 108.800 -0.162 0.000 2.682 153 G HA2 0.657 4.617 3.960 -0.000 0.000 0.303 153 G HA3 0.657 4.617 3.960 -0.000 0.000 0.303 153 G C -1.632 173.123 174.900 -0.242 0.000 1.341 153 G CA -0.832 44.172 45.100 -0.159 0.000 0.784 153 G HN 0.016 nan 8.290 nan 0.000 0.497 154 F N 1.477 121.483 119.950 0.094 0.000 2.520 154 F HA 0.574 5.101 4.527 -0.000 0.000 0.322 154 F C -1.571 174.111 175.800 -0.196 0.000 1.103 154 F CA -1.583 56.352 58.000 -0.109 0.000 0.926 154 F CB 2.371 41.427 39.000 0.093 0.000 1.154 154 F HN 0.238 nan 8.300 nan 0.000 0.453 155 P HA 0.224 nan 4.420 nan 0.000 0.286 155 P C 0.041 177.414 177.300 0.122 0.000 1.293 155 P CA -0.315 62.690 63.100 -0.157 0.000 0.770 155 P CB 0.492 31.940 31.700 -0.420 0.000 1.206 156 G N -0.081 108.840 108.800 0.202 0.000 2.636 156 G HA2 0.324 4.284 3.960 -0.000 0.000 0.246 156 G HA3 0.324 4.284 3.960 -0.000 0.000 0.246 156 G C -2.371 172.714 174.900 0.308 0.000 1.216 156 G CA -0.729 44.495 45.100 0.206 0.000 0.854 156 G HN 0.359 nan 8.290 nan 0.000 0.572 157 P HA 0.085 nan 4.420 nan 0.000 0.270 157 P C 0.006 177.347 177.300 0.069 0.000 1.223 157 P CA -0.143 62.942 63.100 -0.025 0.000 0.785 157 P CB 0.451 32.075 31.700 -0.126 0.000 0.923 158 Q N 0.137 119.942 119.800 0.008 0.000 2.395 158 Q HA 0.348 4.687 4.340 -0.000 0.000 0.271 158 Q C 1.042 177.016 176.000 -0.043 0.000 1.026 158 Q CA 1.074 56.961 55.803 0.139 0.000 0.900 158 Q CB 0.102 28.907 28.738 0.111 0.000 1.266 158 Q HN 0.812 nan 8.270 nan 0.000 0.430 159 G N 1.600 110.346 108.800 -0.090 0.000 4.332 159 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.198 159 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.198 159 G C -1.690 173.092 174.900 -0.197 0.000 1.460 159 G CA -0.050 44.966 45.100 -0.139 0.000 0.900 159 G HN 0.618 nan 8.290 nan 0.000 0.325 160 P HA 0.264 nan 4.420 nan 0.000 0.245 160 P C 0.699 177.783 177.300 -0.360 0.000 1.206 160 P CA 0.638 63.490 63.100 -0.413 0.000 0.781 160 P CB -0.058 31.323 31.700 -0.533 0.000 0.994 161 Y N -1.475 118.794 120.300 -0.052 0.000 2.389 161 Y HA 0.096 4.646 4.550 -0.000 0.000 0.292 161 Y C 1.345 177.162 175.900 -0.139 0.000 1.117 161 Y CA -0.913 57.103 58.100 -0.139 0.000 1.195 161 Y CB -1.445 36.918 38.460 -0.162 0.000 1.076 161 Y HN -0.167 nan 8.280 nan 0.000 0.548 162 Y N 1.264 121.546 120.300 -0.030 0.000 2.865 162 Y HA -0.028 4.522 4.550 -0.000 0.000 0.338 162 Y C 0.858 176.705 175.900 -0.088 0.000 1.269 162 Y CA -0.498 57.556 58.100 -0.077 0.000 1.585 162 Y CB -0.007 38.430 38.460 -0.038 0.000 1.224 162 Y HN 0.351 nan 8.280 nan 0.000 0.554 163 C N 4.585 123.504 119.300 -0.636 0.000 3.989 163 C HA -0.202 4.257 4.460 -0.000 0.000 0.297 163 C C 1.222 176.096 174.990 -0.194 0.000 1.435 163 C CA 0.589 59.339 59.018 -0.446 0.000 2.040 163 C CB -2.494 24.935 27.740 -0.518 0.000 1.308 163 C HN 1.215 nan 8.230 nan 0.000 0.704 164 G N -0.715 107.984 108.800 -0.168 0.000 2.537 164 G HA2 0.522 4.482 3.960 -0.000 0.000 0.273 164 G HA3 0.522 4.482 3.960 -0.000 0.000 0.273 164 G C -0.649 174.240 174.900 -0.018 0.000 1.189 164 G CA 0.309 45.363 45.100 -0.077 0.000 0.881 164 G HN 1.041 nan 8.290 nan 0.000 0.535 165 V N 0.171 120.093 119.914 0.013 0.000 2.709 165 V HA 0.937 5.057 4.120 -0.000 0.000 0.308 165 V C 0.133 176.260 176.094 0.056 0.000 1.062 165 V CA 0.843 63.175 62.300 0.055 0.000 0.901 165 V CB 1.349 33.201 31.823 0.049 0.000 1.003 165 V HN 2.195 nan 8.190 nan 0.000 0.425 166 G N 3.965 112.817 108.800 0.086 0.000 2.453 166 G HA2 0.440 4.400 3.960 -0.000 0.000 0.665 166 G HA3 0.440 4.400 3.960 -0.000 0.000 0.665 166 G C 0.387 175.362 174.900 0.126 0.000 1.411 166 G CA -0.196 44.956 45.100 0.087 0.000 0.889 166 G HN 1.885 nan 8.290 nan 0.000 0.651 167 A N 0.367 123.266 122.820 0.131 0.000 2.076 167 A HA 0.042 4.362 4.320 -0.000 0.000 0.220 167 A C 1.852 179.581 177.584 0.243 0.000 1.160 167 A CA 2.485 54.625 52.037 0.172 0.000 0.653 167 A CB -0.270 18.803 19.000 0.122 0.000 0.801 167 A HN 1.365 nan 8.150 nan 0.000 0.455 168 D N -1.363 119.155 120.400 0.196 0.000 2.342 168 D HA 0.008 4.648 4.640 -0.000 0.000 0.221 168 D C 1.129 177.548 176.300 0.198 0.000 1.101 168 D CA 0.396 54.541 54.000 0.242 0.000 0.837 168 D CB -0.192 40.695 40.800 0.145 0.000 0.938 168 D HN 0.728 nan 8.370 nan 0.000 0.508 169 R N -1.291 119.263 120.500 0.091 0.000 2.688 169 R HA 0.344 4.683 4.340 -0.000 0.000 0.236 169 R C -0.017 176.156 176.300 -0.213 0.000 0.981 169 R CA -0.219 55.854 56.100 -0.046 0.000 1.139 169 R CB 0.168 30.492 30.300 0.040 0.000 1.677 169 R HN 0.020 nan 8.270 nan 0.000 0.554 170 A N 2.184 124.996 122.820 -0.012 0.000 2.341 170 A HA 0.577 4.897 4.320 -0.000 0.000 0.326 170 A C -1.445 176.378 177.584 0.398 0.000 1.402 170 A CA -0.492 51.632 52.037 0.144 0.000 0.957 170 A CB 0.008 19.182 19.000 0.290 0.000 1.151 170 A HN 0.230 nan 8.150 nan 0.000 0.533 171 Y N 1.094 121.646 120.300 0.420 0.000 2.454 171 Y HA 0.489 5.039 4.550 -0.000 0.000 0.345 171 Y C 1.261 177.547 175.900 0.643 0.000 0.970 171 Y CA -0.439 57.916 58.100 0.426 0.000 1.204 171 Y CB 0.968 39.594 38.460 0.277 0.000 1.122 171 Y HN 1.114 nan 8.280 nan 0.000 0.514 172 G N 2.553 111.722 108.800 0.614 0.000 2.141 172 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.195 172 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.195 172 G C 1.347 176.054 174.900 -0.323 0.000 1.012 172 G CA 0.162 45.363 45.100 0.169 0.000 0.696 172 G HN 0.626 nan 8.290 nan 0.000 0.508 173 R N 0.053 120.435 120.500 -0.196 0.000 2.117 173 R HA -0.135 4.205 4.340 -0.000 0.000 0.243 173 R C 2.062 178.128 176.300 -0.390 0.000 1.143 173 R CA 2.064 57.903 56.100 -0.435 0.000 0.968 173 R CB -0.233 30.024 30.300 -0.073 0.000 0.863 173 R HN 0.435 nan 8.270 nan 0.000 0.444 174 D N 0.501 120.713 120.400 -0.313 0.000 2.133 174 D HA -0.211 4.428 4.640 -0.000 0.000 0.192 174 D C 1.825 177.776 176.300 -0.581 0.000 1.001 174 D CA 1.465 55.254 54.000 -0.353 0.000 0.844 174 D CB -0.256 40.352 40.800 -0.320 0.000 0.944 174 D HN 0.233 nan 8.370 nan 0.000 0.447 175 I N 0.427 120.462 120.570 -0.892 0.000 2.118 175 I HA -0.256 3.914 4.170 -0.000 0.000 0.241 175 I C 2.576 178.480 176.117 -0.355 0.000 1.070 175 I CA 0.799 61.669 61.300 -0.717 0.000 1.327 175 I CB -0.477 37.128 38.000 -0.659 0.000 1.034 175 I HN -0.101 nan 8.210 nan 0.000 0.405 176 V N 0.279 119.932 119.914 -0.435 0.000 2.261 176 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 176 V C 2.529 178.595 176.094 -0.046 0.000 1.047 176 V CA 1.825 63.967 62.300 -0.263 0.000 1.015 176 V CB -0.704 30.783 31.823 -0.560 0.000 0.642 176 V HN 0.409 nan 8.190 nan 0.000 0.446 177 E N 0.363 120.508 120.200 -0.093 0.000 2.058 177 E HA -0.215 4.134 4.350 -0.000 0.000 0.194 177 E C 2.368 178.989 176.600 0.036 0.000 0.997 177 E CA 1.627 58.026 56.400 -0.001 0.000 0.801 177 E CB -0.572 29.105 29.700 -0.038 0.000 0.746 177 E HN 0.577 nan 8.360 nan 0.000 0.450 178 A N 1.395 124.229 122.820 0.024 0.000 1.877 178 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 178 A C 2.161 179.784 177.584 0.066 0.000 1.186 178 A CA 1.782 53.869 52.037 0.083 0.000 0.620 178 A CB -0.945 18.190 19.000 0.226 0.000 0.822 178 A HN 0.376 nan 8.150 nan 0.000 0.443 179 H N -2.298 116.746 119.070 -0.042 0.000 2.352 179 H HA -0.216 4.340 4.556 -0.000 0.000 0.299 179 H C 1.969 177.243 175.328 -0.091 0.000 1.097 179 H CA 2.239 58.220 56.048 -0.111 0.000 1.311 179 H CB -0.287 29.355 29.762 -0.201 0.000 1.377 179 H HN 0.677 nan 8.280 nan 0.000 0.504 180 Y N 0.741 120.958 120.300 -0.138 0.000 2.145 180 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 180 Y C 2.934 178.727 175.900 -0.179 0.000 1.145 180 Y CA 1.429 59.433 58.100 -0.161 0.000 1.148 180 Y CB 0.044 38.479 38.460 -0.042 0.000 0.981 180 Y HN 0.099 nan 8.280 nan 0.000 0.507 181 R N 0.732 121.288 120.500 0.093 0.000 2.115 181 R HA -0.058 4.282 4.340 -0.000 0.000 0.226 181 R C 2.130 178.405 176.300 -0.041 0.000 1.100 181 R CA 1.319 57.428 56.100 0.015 0.000 0.980 181 R CB -0.820 29.468 30.300 -0.020 0.000 0.875 181 R HN 0.384 nan 8.270 nan 0.000 0.445 182 A N -0.403 122.335 122.820 -0.135 0.000 1.877 182 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 182 A C 2.457 179.905 177.584 -0.227 0.000 1.186 182 A CA 1.619 53.516 52.037 -0.234 0.000 0.620 182 A CB -1.083 17.724 19.000 -0.322 0.000 0.822 182 A HN 0.513 nan 8.150 nan 0.000 0.443 183 C N -0.745 118.351 119.300 -0.340 0.000 2.429 183 C HA -0.042 4.417 4.460 -0.000 0.000 0.277 183 C C 2.642 177.540 174.990 -0.154 0.000 1.262 183 C CA 0.935 59.747 59.018 -0.344 0.000 1.733 183 C CB -1.563 25.865 27.740 -0.519 0.000 2.010 183 C HN 0.618 nan 8.230 nan 0.000 0.483 184 L N -0.674 120.519 121.223 -0.049 0.000 2.017 184 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 184 L C 2.544 179.431 176.870 0.028 0.000 1.073 184 L CA 1.960 56.815 54.840 0.026 0.000 0.745 184 L CB -0.813 41.295 42.059 0.082 0.000 0.894 184 L HN 0.373 nan 8.230 nan 0.000 0.432 185 Y N 0.491 120.743 120.300 -0.079 0.000 2.181 185 Y HA -0.293 4.257 4.550 -0.000 0.000 0.288 185 Y C 2.450 178.313 175.900 -0.062 0.000 1.146 185 Y CA 1.470 59.527 58.100 -0.072 0.000 1.164 185 Y CB -0.151 38.248 38.460 -0.102 0.000 0.982 185 Y HN 0.133 nan 8.280 nan 0.000 0.515 186 A N -0.632 122.220 122.820 0.054 0.000 2.015 186 A HA 0.153 4.472 4.320 -0.000 0.000 0.219 186 A C 2.022 179.645 177.584 0.066 0.000 1.163 186 A CA 1.493 53.541 52.037 0.018 0.000 0.646 186 A CB -1.221 17.717 19.000 -0.105 0.000 0.806 186 A HN 0.993 nan 8.150 nan 0.000 0.448 187 G N -2.434 106.382 108.800 0.026 0.000 2.163 187 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.213 187 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.213 187 G C 0.164 175.157 174.900 0.154 0.000 0.991 187 G CA -0.015 45.165 45.100 0.134 0.000 0.653 187 G HN 0.756 nan 8.290 nan 0.000 0.518 188 V N 0.929 120.762 119.914 -0.136 0.000 2.740 188 V HA 0.237 4.357 4.120 -0.000 0.000 0.303 188 V C 1.320 177.468 176.094 0.090 0.000 1.054 188 V CA 0.707 62.876 62.300 -0.218 0.000 1.106 188 V CB 1.571 33.132 31.823 -0.436 0.000 0.957 188 V HN 0.308 nan 8.190 nan 0.000 0.486 189 K N 4.855 125.461 120.400 0.343 0.000 2.518 189 K HA 0.315 4.635 4.320 -0.000 0.000 0.244 189 K C -0.095 176.524 176.600 0.032 0.000 1.232 189 K CA -0.280 56.084 56.287 0.129 0.000 1.189 189 K CB -0.114 32.388 32.500 0.002 0.000 1.737 189 K HN 0.661 nan 8.250 nan 0.000 0.333 190 I N 1.644 122.195 120.570 -0.033 0.000 2.517 190 I HA -0.034 4.136 4.170 -0.000 0.000 0.285 190 I C 0.856 176.933 176.117 -0.066 0.000 1.106 190 I CA 0.236 61.464 61.300 -0.120 0.000 1.402 190 I CB 1.093 38.896 38.000 -0.327 0.000 1.399 190 I HN 0.544 nan 8.210 nan 0.000 0.535 191 A N 5.526 128.317 122.820 -0.049 0.000 2.044 191 A HA 0.594 4.914 4.320 -0.000 0.000 0.213 191 A C 0.880 178.497 177.584 0.055 0.000 1.169 191 A CA 0.784 52.828 52.037 0.011 0.000 0.724 191 A CB -0.134 18.871 19.000 0.008 0.000 0.840 191 A HN 0.905 nan 8.150 nan 0.000 0.463 192 G N -2.147 106.636 108.800 -0.027 0.000 2.313 192 G HA2 0.508 4.468 3.960 -0.000 0.000 0.296 192 G HA3 0.508 4.468 3.960 -0.000 0.000 0.296 192 G C -0.817 174.093 174.900 0.015 0.000 1.356 192 G CA 0.150 45.300 45.100 0.084 0.000 0.833 192 G HN 0.959 nan 8.290 nan 0.000 0.552 193 T N -1.471 113.201 114.554 0.197 0.000 2.868 193 T HA 0.792 5.142 4.350 -0.000 0.000 0.306 193 T C -0.985 173.854 174.700 0.231 0.000 1.224 193 T CA -0.717 61.522 62.100 0.232 0.000 1.012 193 T CB 2.225 71.285 68.868 0.321 0.000 1.221 193 T HN 1.657 nan 8.240 nan 0.000 0.499 194 N N -0.002 118.829 118.700 0.219 0.000 2.405 194 N HA 0.494 5.234 4.740 -0.000 0.000 0.274 194 N C -0.872 174.681 175.510 0.071 0.000 1.170 194 N CA -1.000 52.115 53.050 0.108 0.000 0.848 194 N CB 2.022 40.467 38.487 -0.069 0.000 1.629 194 N HN 1.026 nan 8.380 nan 0.000 0.481 195 A N 0.856 123.532 122.820 -0.240 0.000 2.462 195 A HA 0.256 4.576 4.320 -0.000 0.000 0.243 195 A C 0.351 177.591 177.584 -0.572 0.000 1.076 195 A CA 0.072 51.515 52.037 -0.990 0.000 0.773 195 A CB 0.210 18.448 19.000 -1.271 0.000 1.010 195 A HN 0.681 nan 8.150 nan 0.000 0.493 196 E N 0.848 120.738 120.200 -0.517 0.000 2.284 196 E HA 0.333 4.683 4.350 -0.000 0.000 0.255 196 E C 1.424 178.020 176.600 -0.007 0.000 1.052 196 E CA -0.632 55.679 56.400 -0.149 0.000 0.904 196 E CB 1.366 30.996 29.700 -0.117 0.000 1.217 196 E HN 0.284 nan 8.360 nan 0.000 0.438 197 V N 0.585 120.595 119.914 0.160 0.000 2.343 197 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 197 V C 1.600 177.841 176.094 0.246 0.000 1.051 197 V CA 1.361 63.787 62.300 0.210 0.000 1.036 197 V CB -0.257 31.661 31.823 0.158 0.000 0.654 197 V HN 0.529 nan 8.190 nan 0.000 0.451 198 M N 2.220 121.928 119.600 0.180 0.000 2.211 198 M HA 0.284 4.764 4.480 -0.000 0.000 0.356 198 M C -2.410 173.891 176.300 0.003 0.000 1.216 198 M CA -1.815 53.625 55.300 0.233 0.000 1.134 198 M CB 1.501 34.245 32.600 0.241 0.000 1.564 198 M HN -0.021 nan 8.290 nan 0.000 0.463 199 P HA 0.102 nan 4.420 nan 0.000 0.268 199 P C -0.284 177.080 177.300 0.106 0.000 1.204 199 P CA 0.671 63.463 63.100 -0.514 0.000 0.768 199 P CB 0.762 31.775 31.700 -1.145 0.000 0.842 200 A N 1.217 124.100 122.820 0.105 0.000 3.172 200 A HA -0.253 4.067 4.320 -0.000 0.000 0.263 200 A C 0.551 178.211 177.584 0.127 0.000 1.215 200 A CA 1.263 53.490 52.037 0.317 0.000 1.065 200 A CB -2.615 16.597 19.000 0.353 0.000 1.148 200 A HN 0.674 nan 8.150 nan 0.000 0.904 201 Q N -1.204 118.521 119.800 -0.126 0.000 2.271 201 Q HA 0.543 4.883 4.340 -0.000 0.000 0.258 201 Q C -0.622 175.087 176.000 -0.485 0.000 0.936 201 Q CA -0.616 55.064 55.803 -0.205 0.000 0.909 201 Q CB 0.733 29.396 28.738 -0.125 0.000 1.253 201 Q HN 0.530 nan 8.270 nan 0.000 0.440 202 W N 1.318 122.283 121.300 -0.559 0.000 3.205 202 W HA 0.517 5.177 4.660 -0.000 0.000 0.336 202 W C -0.762 175.468 176.519 -0.482 0.000 1.171 202 W CA -0.523 56.516 57.345 -0.510 0.000 1.035 202 W CB 1.514 30.662 29.460 -0.520 0.000 1.500 202 W HN 0.572 nan 8.180 nan 0.000 0.602 203 E N 0.919 121.210 120.200 0.152 0.000 2.352 203 E HA 0.499 4.849 4.350 -0.000 0.000 0.280 203 E C -1.846 174.916 176.600 0.270 0.000 0.930 203 E CA -0.718 55.743 56.400 0.102 0.000 0.765 203 E CB 1.836 31.536 29.700 0.000 0.000 1.219 203 E HN 0.261 nan 8.360 nan 0.000 0.434 204 F N 0.552 120.593 119.950 0.151 0.000 2.588 204 F HA 0.598 5.125 4.527 -0.000 0.000 0.310 204 F C -1.136 174.644 175.800 -0.034 0.000 1.082 204 F CA -0.909 57.108 58.000 0.029 0.000 0.929 204 F CB 1.356 40.364 39.000 0.014 0.000 1.254 204 F HN 0.215 nan 8.300 nan 0.000 0.455 205 Q N 3.102 122.996 119.800 0.157 0.000 2.293 205 Q HA 0.615 4.955 4.340 -0.000 0.000 0.261 205 Q C -1.069 174.995 176.000 0.107 0.000 0.960 205 Q CA -0.523 55.317 55.803 0.062 0.000 0.882 205 Q CB 2.388 31.146 28.738 0.033 0.000 1.275 205 Q HN 0.578 nan 8.270 nan 0.000 0.445 206 I N 2.425 123.040 120.570 0.076 0.000 2.382 206 I HA 0.811 4.981 4.170 -0.000 0.000 0.286 206 I C 0.347 176.463 176.117 -0.002 0.000 1.002 206 I CA -0.026 61.311 61.300 0.061 0.000 1.135 206 I CB 0.710 38.768 38.000 0.098 0.000 1.288 206 I HN 0.750 nan 8.210 nan 0.000 0.448 207 G N 7.977 116.757 108.800 -0.034 0.000 2.337 207 G HA2 0.304 4.264 3.960 -0.000 0.000 0.298 207 G HA3 0.304 4.264 3.960 -0.000 0.000 0.298 207 G C -3.497 171.332 174.900 -0.117 0.000 1.335 207 G CA -0.648 44.404 45.100 -0.080 0.000 0.875 207 G HN 0.256 nan 8.290 nan 0.000 0.579 208 P HA 0.567 nan 4.420 nan 0.000 0.290 208 P C -0.590 176.515 177.300 -0.324 0.000 1.276 208 P CA -0.410 62.572 63.100 -0.196 0.000 0.808 208 P CB 1.327 32.924 31.700 -0.171 0.000 0.966 209 C N 2.290 121.485 119.300 -0.175 0.000 2.351 209 C HA 0.371 4.831 4.460 -0.000 0.000 0.326 209 C C 0.614 175.575 174.990 -0.048 0.000 1.272 209 C CA -0.446 58.456 59.018 -0.193 0.000 1.650 209 C CB 0.131 27.794 27.740 -0.130 0.000 2.257 209 C HN 0.595 nan 8.230 nan 0.000 0.505 210 E N 1.770 121.903 120.200 -0.112 0.000 2.316 210 E HA 0.440 4.790 4.350 -0.000 0.000 0.275 210 E C 1.105 177.857 176.600 0.255 0.000 1.029 210 E CA 1.055 57.547 56.400 0.153 0.000 0.871 210 E CB 0.477 30.284 29.700 0.178 0.000 1.022 210 E HN 0.977 nan 8.360 nan 0.000 0.418 211 G N 4.230 113.269 108.800 0.397 0.000 2.634 211 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.309 211 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.309 211 G C 0.819 175.919 174.900 0.333 0.000 1.265 211 G CA 0.271 45.607 45.100 0.393 0.000 0.998 211 G HN 0.690 nan 8.290 nan 0.000 0.551 212 I N 2.158 122.881 120.570 0.255 0.000 2.423 212 I HA -0.100 4.069 4.170 -0.000 0.000 0.254 212 I C 3.019 179.317 176.117 0.301 0.000 1.151 212 I CA 2.621 64.084 61.300 0.271 0.000 1.421 212 I CB -0.389 37.735 38.000 0.207 0.000 1.079 212 I HN 0.863 nan 8.210 nan 0.000 0.431 213 S N -0.598 115.241 115.700 0.233 0.000 2.507 213 S HA -0.220 4.249 4.470 -0.000 0.000 0.235 213 S C 1.953 176.659 174.600 0.176 0.000 0.988 213 S CA 1.038 59.376 58.200 0.229 0.000 0.944 213 S CB -0.629 62.635 63.200 0.107 0.000 0.762 213 S HN 0.474 nan 8.310 nan 0.000 0.526 214 M N 2.857 122.536 119.600 0.132 0.000 2.059 214 M HA 0.135 4.615 4.480 -0.000 0.000 0.259 214 M C 2.155 178.439 176.300 -0.026 0.000 1.072 214 M CA 2.060 57.385 55.300 0.042 0.000 1.117 214 M CB -1.434 31.162 32.600 -0.006 0.000 1.320 214 M HN 0.326 nan 8.290 nan 0.000 0.408 215 G N -0.612 108.124 108.800 -0.107 0.000 2.418 215 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 215 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 215 G C 1.222 176.080 174.900 -0.070 0.000 1.158 215 G CA 1.194 45.994 45.100 -0.501 0.000 0.771 215 G HN 0.491 nan 8.290 nan 0.000 0.545 216 D N -0.080 120.520 120.400 0.334 0.000 2.104 216 D HA -0.087 4.553 4.640 -0.000 0.000 0.194 216 D C 2.153 178.690 176.300 0.394 0.000 0.994 216 D CA 0.921 55.208 54.000 0.478 0.000 0.830 216 D CB -0.461 40.643 40.800 0.507 0.000 0.959 216 D HN 0.441 nan 8.370 nan 0.000 0.452 217 H N -0.564 118.624 119.070 0.196 0.000 2.357 217 H HA -0.054 4.502 4.556 -0.000 0.000 0.301 217 H C 2.181 177.500 175.328 -0.014 0.000 1.082 217 H CA 0.548 56.646 56.048 0.083 0.000 1.342 217 H CB -0.015 29.792 29.762 0.074 0.000 1.389 217 H HN 0.055 nan 8.280 nan 0.000 0.511 218 L N 0.300 121.563 121.223 0.066 0.000 2.017 218 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 218 L C 2.050 178.880 176.870 -0.068 0.000 1.073 218 L CA 1.551 56.347 54.840 -0.074 0.000 0.745 218 L CB -0.740 41.144 42.059 -0.291 0.000 0.894 218 L HN 0.236 nan 8.230 nan 0.000 0.432 219 W N -1.127 120.153 121.300 -0.034 0.000 2.358 219 W HA -0.174 4.485 4.660 -0.000 0.000 0.303 219 W C 2.476 179.052 176.519 0.094 0.000 1.208 219 W CA 1.431 58.795 57.345 0.032 0.000 1.274 219 W CB -0.374 29.115 29.460 0.048 0.000 1.138 219 W HN -0.059 nan 8.180 nan 0.000 0.515 220 V N 0.440 120.512 119.914 0.264 0.000 2.358 220 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 220 V C 2.329 178.461 176.094 0.063 0.000 1.047 220 V CA 1.846 64.212 62.300 0.110 0.000 1.035 220 V CB -1.665 30.023 31.823 -0.226 0.000 0.658 220 V HN 0.243 nan 8.190 nan 0.000 0.452 221 A N 0.285 123.082 122.820 -0.038 0.000 1.892 221 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 221 A C 2.395 180.061 177.584 0.136 0.000 1.188 221 A CA 2.275 54.280 52.037 -0.054 0.000 0.631 221 A CB -0.536 18.429 19.000 -0.058 0.000 0.822 221 A HN 0.524 nan 8.150 nan 0.000 0.447 222 R N -2.160 118.464 120.500 0.206 0.000 2.081 222 R HA -0.088 4.251 4.340 -0.000 0.000 0.235 222 R C 2.021 178.483 176.300 0.270 0.000 1.131 222 R CA 1.517 57.771 56.100 0.256 0.000 0.960 222 R CB -0.509 29.974 30.300 0.304 0.000 0.856 222 R HN 0.589 nan 8.270 nan 0.000 0.436 223 F N 1.515 121.616 119.950 0.251 0.000 2.095 223 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 223 F C 1.951 177.862 175.800 0.185 0.000 1.104 223 F CA 1.427 59.566 58.000 0.232 0.000 1.232 223 F CB -0.206 38.906 39.000 0.187 0.000 0.987 223 F HN -0.100 nan 8.300 nan 0.000 0.475 224 I N -0.360 120.319 120.570 0.181 0.000 2.264 224 I HA -0.288 3.881 4.170 -0.000 0.000 0.248 224 I C 2.356 178.563 176.117 0.151 0.000 1.111 224 I CA 1.100 62.528 61.300 0.214 0.000 1.382 224 I CB -0.541 37.519 38.000 0.100 0.000 1.060 224 I HN 0.265 nan 8.210 nan 0.000 0.418 225 L N 0.473 121.713 121.223 0.027 0.000 1.994 225 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 225 L C 2.679 179.350 176.870 -0.331 0.000 1.071 225 L CA 2.056 56.704 54.840 -0.319 0.000 0.745 225 L CB -0.912 40.731 42.059 -0.694 0.000 0.892 225 L HN 0.244 nan 8.230 nan 0.000 0.431 226 H N -0.624 118.300 119.070 -0.242 0.000 2.353 226 H HA -0.071 4.485 4.556 -0.000 0.000 0.300 226 H C 2.416 177.533 175.328 -0.352 0.000 1.090 226 H CA 1.300 57.169 56.048 -0.298 0.000 1.327 226 H CB -0.096 29.495 29.762 -0.285 0.000 1.383 226 H HN 0.225 nan 8.280 nan 0.000 0.508 227 R N 0.725 120.984 120.500 -0.401 0.000 2.083 227 R HA -0.087 4.253 4.340 -0.000 0.000 0.237 227 R C 2.564 178.674 176.300 -0.315 0.000 1.137 227 R CA 0.618 56.372 56.100 -0.577 0.000 0.951 227 R CB -0.925 28.695 30.300 -1.134 0.000 0.851 227 R HN 0.171 nan 8.270 nan 0.000 0.434 228 V N 0.153 120.038 119.914 -0.048 0.000 2.261 228 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 228 V C 2.587 178.759 176.094 0.129 0.000 1.047 228 V CA 1.890 64.279 62.300 0.148 0.000 1.015 228 V CB -0.580 31.372 31.823 0.216 0.000 0.642 228 V HN 0.344 nan 8.190 nan 0.000 0.446 229 C N -0.346 118.956 119.300 0.002 0.000 2.403 229 C HA -0.222 4.238 4.460 -0.000 0.000 0.277 229 C C 2.723 177.710 174.990 -0.006 0.000 1.248 229 C CA 1.532 60.542 59.018 -0.014 0.000 1.762 229 C CB -1.076 26.593 27.740 -0.118 0.000 2.014 229 C HN 0.692 nan 8.230 nan 0.000 0.486 230 E N 0.813 120.965 120.200 -0.081 0.000 2.058 230 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 230 E C 1.505 178.040 176.600 -0.109 0.000 0.997 230 E CA 1.540 57.871 56.400 -0.115 0.000 0.801 230 E CB -0.142 29.447 29.700 -0.184 0.000 0.746 230 E HN 0.544 nan 8.360 nan 0.000 0.450 231 D N -0.229 120.092 120.400 -0.132 0.000 2.158 231 D HA -0.176 4.463 4.640 -0.000 0.000 0.197 231 D C 1.346 177.479 176.300 -0.277 0.000 0.995 231 D CA 1.058 54.923 54.000 -0.225 0.000 0.846 231 D CB -0.288 40.326 40.800 -0.310 0.000 0.941 231 D HN 0.260 nan 8.370 nan 0.000 0.456 232 F N -0.452 119.429 119.950 -0.115 0.000 2.797 232 F HA 0.242 4.769 4.527 -0.000 0.000 0.302 232 F C 1.838 177.563 175.800 -0.126 0.000 1.130 232 F CA 0.378 58.303 58.000 -0.124 0.000 1.387 232 F CB 0.195 39.087 39.000 -0.180 0.000 1.107 232 F HN 0.000 nan 8.300 nan 0.000 0.577 233 G N 1.034 109.844 108.800 0.016 0.000 2.160 233 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.251 233 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.251 233 G C 0.078 174.963 174.900 -0.026 0.000 1.008 233 G CA 0.297 45.391 45.100 -0.010 0.000 0.724 233 G HN 0.489 nan 8.290 nan 0.000 0.514 234 V N -2.984 116.890 119.914 -0.066 0.000 3.181 234 V HA 0.921 5.041 4.120 -0.000 0.000 0.314 234 V C 0.364 176.398 176.094 -0.100 0.000 1.173 234 V CA -1.863 60.367 62.300 -0.117 0.000 1.052 234 V CB 2.120 33.759 31.823 -0.306 0.000 1.123 234 V HN 0.301 nan 8.190 nan 0.000 0.454 235 I N 0.996 121.508 120.570 -0.097 0.000 2.509 235 I HA 0.757 4.927 4.170 -0.000 0.000 0.293 235 I C 0.189 176.253 176.117 -0.089 0.000 1.020 235 I CA -0.794 60.455 61.300 -0.084 0.000 1.088 235 I CB 1.958 39.910 38.000 -0.080 0.000 1.267 235 I HN 0.955 nan 8.210 nan 0.000 0.430 236 A N 3.704 126.461 122.820 -0.105 0.000 2.274 236 A HA 0.629 4.949 4.320 -0.000 0.000 0.309 236 A C -0.181 177.267 177.584 -0.227 0.000 1.226 236 A CA -0.324 51.613 52.037 -0.166 0.000 0.853 236 A CB 0.863 19.596 19.000 -0.446 0.000 1.146 236 A HN 0.633 nan 8.150 nan 0.000 0.518 237 T N 1.456 115.923 114.554 -0.145 0.000 2.824 237 T HA 0.567 4.917 4.350 -0.000 0.000 0.280 237 T C -0.482 174.187 174.700 -0.052 0.000 0.995 237 T CA -0.302 61.706 62.100 -0.152 0.000 1.009 237 T CB 0.012 68.841 68.868 -0.064 0.000 0.955 237 T HN 0.348 nan 8.240 nan 0.000 0.452 238 F N 1.924 121.911 119.950 0.062 0.000 2.639 238 F HA 0.342 4.868 4.527 -0.000 0.000 0.300 238 F C 0.919 176.726 175.800 0.010 0.000 1.109 238 F CA -1.445 56.570 58.000 0.025 0.000 1.335 238 F CB -0.552 38.446 39.000 -0.003 0.000 1.014 238 F HN 0.563 nan 8.300 nan 0.000 0.537 239 D N 2.464 122.950 120.400 0.143 0.000 2.458 239 D HA 0.016 4.656 4.640 -0.000 0.000 0.243 239 D C -1.369 174.980 176.300 0.082 0.000 1.146 239 D CA -1.068 52.986 54.000 0.091 0.000 0.877 239 D CB 1.219 42.046 40.800 0.045 0.000 1.176 239 D HN -0.060 nan 8.370 nan 0.000 0.461 240 P HA -0.058 nan 4.420 nan 0.000 0.226 240 P C -0.146 177.192 177.300 0.064 0.000 1.153 240 P CA 0.888 64.026 63.100 0.063 0.000 0.777 240 P CB 0.271 32.010 31.700 0.064 0.000 0.794 241 K N 0.194 120.630 120.400 0.061 0.000 3.050 241 K HA 0.253 4.572 4.320 -0.000 0.000 0.185 241 K C -2.144 174.483 176.600 0.045 0.000 1.147 241 K CA -1.585 54.739 56.287 0.062 0.000 0.916 241 K CB 0.568 33.114 32.500 0.078 0.000 1.119 241 K HN -0.166 nan 8.250 nan 0.000 0.605 242 P HA 0.010 nan 4.420 nan 0.000 0.222 242 P C -0.049 177.222 177.300 -0.048 0.000 1.153 242 P CA 0.475 63.559 63.100 -0.028 0.000 0.798 242 P CB 0.444 32.101 31.700 -0.071 0.000 0.796 243 I N 2.214 122.774 120.570 -0.017 0.000 2.410 243 I HA 0.318 4.488 4.170 -0.000 0.000 0.286 243 I C -2.510 173.717 176.117 0.183 0.000 1.009 243 I CA -3.316 58.005 61.300 0.035 0.000 1.111 243 I CB 1.468 39.413 38.000 -0.092 0.000 1.262 243 I HN -0.172 nan 8.210 nan 0.000 0.443 244 P HA 0.451 nan 4.420 nan 0.000 0.274 244 P C 0.384 177.848 177.300 0.274 0.000 1.231 244 P CA 0.509 63.725 63.100 0.193 0.000 0.790 244 P CB 1.493 33.282 31.700 0.149 0.000 0.951 245 G N 1.942 110.851 108.800 0.182 0.000 2.443 245 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.209 245 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.209 245 G C -0.072 174.838 174.900 0.017 0.000 1.176 245 G CA -0.135 45.036 45.100 0.118 0.000 1.074 245 G HN 0.640 nan 8.290 nan 0.000 0.577 246 N N 1.398 119.994 118.700 -0.174 0.000 3.111 246 N HA 0.366 5.105 4.740 -0.000 0.000 0.302 246 N C -1.037 173.968 175.510 -0.841 0.000 1.317 246 N CA 0.027 52.866 53.050 -0.352 0.000 1.151 246 N CB -0.608 37.644 38.487 -0.391 0.000 1.456 246 N HN 0.442 nan 8.380 nan 0.000 0.547 247 W N -0.172 120.988 121.300 -0.234 0.000 2.936 247 W HA 0.416 5.075 4.660 -0.000 0.000 0.338 247 W C -0.080 176.205 176.519 -0.389 0.000 1.121 247 W CA -1.055 56.194 57.345 -0.159 0.000 1.209 247 W CB 0.610 30.115 29.460 0.075 0.000 1.420 247 W HN -0.102 nan 8.180 nan 0.000 0.516 248 N N 0.743 119.470 118.700 0.045 0.000 2.479 248 N HA 0.360 5.100 4.740 -0.000 0.000 0.257 248 N C 0.468 176.016 175.510 0.064 0.000 1.232 248 N CA 0.501 53.566 53.050 0.024 0.000 0.920 248 N CB 0.644 39.210 38.487 0.131 0.000 1.105 248 N HN 0.617 nan 8.380 nan 0.000 0.444 249 G N -0.572 108.263 108.800 0.059 0.000 2.525 249 G HA2 0.632 4.591 3.960 -0.000 0.000 0.287 249 G HA3 0.632 4.591 3.960 -0.000 0.000 0.287 249 G C -1.124 173.810 174.900 0.058 0.000 1.350 249 G CA -0.443 44.697 45.100 0.068 0.000 1.039 249 G HN 0.642 nan 8.290 nan 0.000 0.513 250 A N -1.007 121.839 122.820 0.043 0.000 2.318 250 A HA 0.820 5.140 4.320 -0.000 0.000 0.317 250 A C 0.297 177.870 177.584 -0.017 0.000 1.159 250 A CA 0.092 52.134 52.037 0.008 0.000 0.799 250 A CB 1.333 20.350 19.000 0.029 0.000 1.194 250 A HN 1.346 nan 8.150 nan 0.000 0.479 251 G N -0.942 107.804 108.800 -0.090 0.000 2.667 251 G HA2 0.488 4.448 3.960 -0.000 0.000 0.310 251 G HA3 0.488 4.448 3.960 -0.000 0.000 0.310 251 G C -0.661 174.081 174.900 -0.264 0.000 1.259 251 G CA -0.259 44.766 45.100 -0.125 0.000 1.019 251 G HN 1.203 nan 8.290 nan 0.000 0.496 252 C N 1.162 120.322 119.300 -0.234 0.000 3.465 252 C HA 0.428 4.888 4.460 -0.000 0.000 0.193 252 C C 0.308 175.195 174.990 -0.171 0.000 1.515 252 C CA -0.755 58.089 59.018 -0.289 0.000 1.340 252 C CB -2.228 25.317 27.740 -0.326 0.000 1.928 252 C HN 0.776 nan 8.230 nan 0.000 0.510 253 H N 1.586 120.582 119.070 -0.124 0.000 3.167 253 H HA 0.037 4.593 4.556 -0.000 0.000 0.306 253 H C 0.551 175.828 175.328 -0.084 0.000 0.965 253 H CA 0.633 56.636 56.048 -0.074 0.000 1.408 253 H CB 0.564 30.317 29.762 -0.014 0.000 1.406 253 H HN 0.416 nan 8.280 nan 0.000 0.576 254 T N 5.290 119.873 114.554 0.049 0.000 2.770 254 T HA 0.123 4.472 4.350 -0.000 0.000 0.297 254 T C 0.297 175.052 174.700 0.092 0.000 0.997 254 T CA -0.954 61.160 62.100 0.023 0.000 0.949 254 T CB 0.269 69.103 68.868 -0.056 0.000 0.941 254 T HN 0.557 nan 8.240 nan 0.000 0.457 255 N N 2.539 121.298 118.700 0.098 0.000 2.518 255 N HA 0.509 5.248 4.740 -0.000 0.000 0.283 255 N C -1.153 174.425 175.510 0.113 0.000 1.119 255 N CA -0.280 52.824 53.050 0.090 0.000 0.983 255 N CB 1.400 39.879 38.487 -0.013 0.000 1.139 255 N HN 0.429 nan 8.380 nan 0.000 0.465 256 F N 0.937 120.740 119.950 -0.246 0.000 2.596 256 F HA 0.434 4.961 4.527 -0.000 0.000 0.311 256 F C -1.021 174.607 175.800 -0.287 0.000 1.116 256 F CA -0.919 56.871 58.000 -0.350 0.000 0.957 256 F CB 1.242 39.974 39.000 -0.447 0.000 1.250 256 F HN 0.478 nan 8.300 nan 0.000 0.444 257 S N 2.624 117.967 115.700 -0.595 0.000 2.550 257 S HA 0.807 5.277 4.470 -0.000 0.000 0.270 257 S C -0.883 173.294 174.600 -0.704 0.000 1.145 257 S CA -0.210 57.606 58.200 -0.639 0.000 0.852 257 S CB 1.618 64.685 63.200 -0.221 0.000 1.119 257 S HN 1.036 nan 8.310 nan 0.000 0.465 258 T N -0.937 113.270 114.554 -0.579 0.000 2.938 258 T HA 0.517 4.867 4.350 -0.000 0.000 0.285 258 T C 0.955 175.428 174.700 -0.377 0.000 1.028 258 T CA -0.847 61.006 62.100 -0.413 0.000 1.005 258 T CB 1.469 70.152 68.868 -0.308 0.000 1.157 258 T HN 0.748 nan 8.240 nan 0.000 0.550 259 K N 0.058 120.273 120.400 -0.309 0.000 2.032 259 K HA -0.104 4.216 4.320 -0.000 0.000 0.209 259 K C 2.462 178.925 176.600 -0.228 0.000 1.048 259 K CA 1.417 57.535 56.287 -0.281 0.000 0.927 259 K CB -0.933 31.477 32.500 -0.151 0.000 0.712 259 K HN 0.703 nan 8.250 nan 0.000 0.441 260 A N 1.409 124.077 122.820 -0.253 0.000 1.884 260 A HA -0.250 4.069 4.320 -0.000 0.000 0.219 260 A C 2.155 179.684 177.584 -0.093 0.000 1.197 260 A CA 2.325 54.186 52.037 -0.293 0.000 0.637 260 A CB -0.620 17.920 19.000 -0.767 0.000 0.827 260 A HN 0.396 nan 8.150 nan 0.000 0.450 261 M N -1.419 118.118 119.600 -0.106 0.000 2.279 261 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 261 M C 2.247 178.522 176.300 -0.042 0.000 1.062 261 M CA 1.338 56.633 55.300 -0.009 0.000 1.099 261 M CB -0.241 32.325 32.600 -0.056 0.000 1.394 261 M HN 0.335 nan 8.290 nan 0.000 0.426 262 R N 0.011 120.432 120.500 -0.132 0.000 2.161 262 R HA 0.065 4.405 4.340 -0.000 0.000 0.213 262 R C 0.548 176.800 176.300 -0.080 0.000 1.055 262 R CA 0.395 56.415 56.100 -0.133 0.000 0.996 262 R CB -0.030 30.093 30.300 -0.296 0.000 0.901 262 R HN 0.477 nan 8.270 nan 0.000 0.456 263 E N 1.053 121.213 120.200 -0.068 0.000 2.416 263 E HA -0.008 4.341 4.350 -0.000 0.000 0.254 263 E C -0.164 176.440 176.600 0.007 0.000 1.241 263 E CA -0.274 56.110 56.400 -0.028 0.000 0.969 263 E CB 0.473 30.160 29.700 -0.022 0.000 0.999 263 E HN -0.018 nan 8.360 nan 0.000 0.481 264 E N 1.270 121.476 120.200 0.010 0.000 2.414 264 E HA -0.081 4.269 4.350 -0.000 0.000 0.263 264 E C -0.362 176.250 176.600 0.021 0.000 1.000 264 E CA 0.368 56.775 56.400 0.011 0.000 0.914 264 E CB 0.197 29.901 29.700 0.007 0.000 0.948 264 E HN 0.507 nan 8.360 nan 0.000 0.444 265 N N 1.050 119.753 118.700 0.004 0.000 2.725 265 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 265 N C 0.968 176.474 175.510 -0.007 0.000 1.103 265 N CA 0.504 53.545 53.050 -0.016 0.000 0.707 265 N CB -0.730 37.737 38.487 -0.033 0.000 1.043 265 N HN 0.676 nan 8.380 nan 0.000 0.553 266 G N -0.381 108.446 108.800 0.045 0.000 2.509 266 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 266 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 266 G C 1.388 176.329 174.900 0.067 0.000 1.124 266 G CA 0.640 45.818 45.100 0.129 0.000 0.776 266 G HN 0.312 nan 8.290 nan 0.000 0.547 267 L N 1.077 122.297 121.223 -0.006 0.000 2.021 267 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 267 L C 2.682 179.503 176.870 -0.081 0.000 1.074 267 L CA 2.560 57.380 54.840 -0.033 0.000 0.760 267 L CB -0.600 41.430 42.059 -0.048 0.000 0.889 267 L HN 0.301 nan 8.230 nan 0.000 0.433 268 K N -1.535 118.764 120.400 -0.168 0.000 2.066 268 K HA -0.316 4.004 4.320 -0.000 0.000 0.221 268 K C 2.094 178.517 176.600 -0.295 0.000 1.056 268 K CA 2.736 58.838 56.287 -0.309 0.000 0.950 268 K CB -0.503 31.670 32.500 -0.546 0.000 0.726 268 K HN 0.432 nan 8.250 nan 0.000 0.456 269 Y N 0.371 120.651 120.300 -0.033 0.000 2.337 269 Y HA -0.008 4.542 4.550 -0.000 0.000 0.293 269 Y C 2.114 177.996 175.900 -0.030 0.000 1.123 269 Y CA 0.747 58.829 58.100 -0.030 0.000 1.201 269 Y CB -0.159 38.280 38.460 -0.034 0.000 1.011 269 Y HN 0.060 nan 8.280 nan 0.000 0.545 270 I N 0.182 120.813 120.570 0.101 0.000 2.127 270 I HA -0.328 3.841 4.170 -0.000 0.000 0.241 270 I C 2.086 178.137 176.117 -0.110 0.000 1.075 270 I CA 1.766 63.086 61.300 0.034 0.000 1.334 270 I CB -0.360 37.675 38.000 0.058 0.000 1.040 270 I HN 0.241 nan 8.210 nan 0.000 0.405 271 E N 0.421 120.569 120.200 -0.086 0.000 2.150 271 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 271 E C 2.084 178.638 176.600 -0.077 0.000 0.985 271 E CA 0.932 57.272 56.400 -0.100 0.000 0.814 271 E CB 0.008 29.659 29.700 -0.082 0.000 0.752 271 E HN 0.455 nan 8.360 nan 0.000 0.466 272 E N 0.293 120.469 120.200 -0.040 0.000 2.058 272 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 272 E C 2.096 178.696 176.600 0.001 0.000 0.997 272 E CA 0.962 57.362 56.400 -0.001 0.000 0.801 272 E CB -0.117 29.622 29.700 0.065 0.000 0.746 272 E HN 0.249 nan 8.360 nan 0.000 0.450 273 A N 1.054 123.874 122.820 0.000 0.000 1.902 273 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 273 A C 2.151 179.683 177.584 -0.087 0.000 1.181 273 A CA 1.228 53.280 52.037 0.024 0.000 0.623 273 A CB -0.608 18.462 19.000 0.116 0.000 0.818 273 A HN 0.163 nan 8.150 nan 0.000 0.443 274 I N -0.664 119.763 120.570 -0.239 0.000 2.252 274 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 274 I C 2.499 178.590 176.117 -0.045 0.000 1.102 274 I CA 1.732 62.943 61.300 -0.148 0.000 1.385 274 I CB -0.295 37.601 38.000 -0.173 0.000 1.064 274 I HN 0.490 nan 8.210 nan 0.000 0.414 275 E N 1.738 121.901 120.200 -0.060 0.000 2.085 275 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 275 E C 2.037 178.572 176.600 -0.107 0.000 0.994 275 E CA 1.650 58.007 56.400 -0.071 0.000 0.801 275 E CB -0.020 29.653 29.700 -0.046 0.000 0.743 275 E HN 0.321 nan 8.360 nan 0.000 0.453 276 K N -0.138 120.224 120.400 -0.062 0.000 2.057 276 K HA -0.058 4.261 4.320 -0.000 0.000 0.206 276 K C 2.232 178.777 176.600 -0.092 0.000 1.050 276 K CA 1.351 57.611 56.287 -0.044 0.000 0.935 276 K CB -0.168 32.350 32.500 0.030 0.000 0.715 276 K HN 0.183 nan 8.250 nan 0.000 0.439 277 L N 1.212 122.364 121.223 -0.118 0.000 2.141 277 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 277 L C 2.551 179.047 176.870 -0.622 0.000 1.094 277 L CA 1.246 55.956 54.840 -0.217 0.000 0.763 277 L CB -0.615 41.423 42.059 -0.034 0.000 0.908 277 L HN 0.268 nan 8.230 nan 0.000 0.437 278 S N -0.201 114.922 115.700 -0.961 0.000 2.419 278 S HA -0.214 4.256 4.470 -0.000 0.000 0.235 278 S C 1.782 176.022 174.600 -0.600 0.000 1.019 278 S CA 1.066 58.415 58.200 -1.418 0.000 0.982 278 S CB -0.298 62.443 63.200 -0.765 0.000 0.789 278 S HN 0.446 nan 8.310 nan 0.000 0.490 279 K N 0.285 120.492 120.400 -0.322 0.000 2.393 279 K HA 0.249 4.569 4.320 -0.000 0.000 0.193 279 K C 0.969 177.527 176.600 -0.069 0.000 1.026 279 K CA 0.146 56.343 56.287 -0.149 0.000 1.064 279 K CB 0.195 32.633 32.500 -0.102 0.000 0.833 279 K HN 0.206 nan 8.250 nan 0.000 0.521 280 R N 0.023 120.495 120.500 -0.048 0.000 2.834 280 R HA 0.089 4.429 4.340 -0.000 0.000 0.362 280 R C 0.447 176.881 176.300 0.224 0.000 1.147 280 R CA -0.069 56.095 56.100 0.108 0.000 1.125 280 R CB 0.118 30.511 30.300 0.154 0.000 1.361 280 R HN 0.171 nan 8.270 nan 0.000 0.598 281 H N 0.715 119.812 119.070 0.045 0.000 2.276 281 H HA -0.113 4.443 4.556 -0.000 0.000 0.301 281 H C 1.464 176.878 175.328 0.143 0.000 1.073 281 H CA 2.200 58.319 56.048 0.118 0.000 1.311 281 H CB 0.540 30.382 29.762 0.134 0.000 1.379 281 H HN 0.162 nan 8.280 nan 0.000 0.494 282 Q N -0.736 119.131 119.800 0.111 0.000 2.112 282 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 282 Q C 2.114 178.097 176.000 -0.028 0.000 0.987 282 Q CA 1.951 57.769 55.803 0.024 0.000 0.858 282 Q CB -0.566 28.233 28.738 0.102 0.000 0.905 282 Q HN 0.619 nan 8.270 nan 0.000 0.420 283 Y N 0.493 120.755 120.300 -0.064 0.000 2.151 283 Y HA -0.324 4.226 4.550 -0.000 0.000 0.284 283 Y C 2.096 177.838 175.900 -0.263 0.000 1.166 283 Y CA 1.919 59.947 58.100 -0.119 0.000 1.163 283 Y CB -0.123 38.285 38.460 -0.087 0.000 0.974 283 Y HN 0.266 nan 8.280 nan 0.000 0.511 284 H N -0.902 117.989 119.070 -0.298 0.000 2.363 284 H HA -0.119 4.437 4.556 -0.000 0.000 0.301 284 H C 2.282 177.048 175.328 -0.936 0.000 1.074 284 H CA 1.541 57.153 56.048 -0.728 0.000 1.354 284 H CB 0.084 29.474 29.762 -0.621 0.000 1.397 284 H HN 0.319 nan 8.280 nan 0.000 0.516 285 I N 1.106 121.395 120.570 -0.469 0.000 2.264 285 I HA -0.248 3.921 4.170 -0.000 0.000 0.248 285 I C 2.363 178.375 176.117 -0.175 0.000 1.111 285 I CA 1.151 62.294 61.300 -0.263 0.000 1.382 285 I CB -0.734 37.153 38.000 -0.189 0.000 1.060 285 I HN 0.211 nan 8.210 nan 0.000 0.418 286 R N 0.555 120.920 120.500 -0.226 0.000 2.148 286 R HA -0.048 4.292 4.340 -0.000 0.000 0.227 286 R C 2.072 178.251 176.300 -0.202 0.000 1.103 286 R CA 1.288 57.281 56.100 -0.179 0.000 0.983 286 R CB -0.231 29.960 30.300 -0.182 0.000 0.874 286 R HN 0.326 nan 8.270 nan 0.000 0.451 287 A N -0.319 122.295 122.820 -0.344 0.000 2.208 287 A HA -0.035 4.285 4.320 -0.000 0.000 0.209 287 A C 0.824 178.482 177.584 0.124 0.000 1.161 287 A CA 0.536 52.442 52.037 -0.217 0.000 0.782 287 A CB 0.028 18.774 19.000 -0.423 0.000 0.816 287 A HN 0.218 nan 8.150 nan 0.000 0.477 288 Y N 0.346 120.599 120.300 -0.078 0.000 2.458 288 Y HA 0.227 4.776 4.550 -0.000 0.000 0.256 288 Y C -0.106 175.782 175.900 -0.021 0.000 1.159 288 Y CA -0.751 57.329 58.100 -0.034 0.000 1.261 288 Y CB -0.083 38.377 38.460 -0.000 0.000 1.119 288 Y HN 0.662 nan 8.280 nan 0.000 0.524 289 D N -3.191 117.287 120.400 0.130 0.000 2.596 289 D HA 0.322 4.962 4.640 -0.000 0.000 0.262 289 D C -2.690 173.653 176.300 0.072 0.000 1.210 289 D CA -1.992 52.057 54.000 0.082 0.000 0.873 289 D CB 1.619 42.465 40.800 0.077 0.000 1.408 289 D HN -0.342 nan 8.370 nan 0.000 0.441 290 P HA 0.092 nan 4.420 nan 0.000 0.245 290 P C -0.024 177.315 177.300 0.064 0.000 1.212 290 P CA 0.502 63.651 63.100 0.082 0.000 0.774 290 P CB 0.181 31.945 31.700 0.106 0.000 0.999 291 K N -0.189 120.245 120.400 0.057 0.000 2.699 291 K HA 0.371 4.691 4.320 -0.000 0.000 0.210 291 K C 0.756 177.378 176.600 0.037 0.000 1.076 291 K CA 0.001 56.316 56.287 0.046 0.000 1.109 291 K CB -0.325 32.204 32.500 0.049 0.000 0.862 291 K HN -0.019 nan 8.250 nan 0.000 0.470 292 G N 0.844 109.660 108.800 0.028 0.000 2.321 292 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.287 292 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.287 292 G C 0.737 175.642 174.900 0.009 0.000 1.018 292 G CA 0.645 45.748 45.100 0.004 0.000 0.855 292 G HN 0.632 nan 8.290 nan 0.000 0.507 293 G N -1.816 107.003 108.800 0.032 0.000 2.316 293 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.203 293 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.203 293 G C 1.220 176.154 174.900 0.057 0.000 0.999 293 G CA 0.556 45.682 45.100 0.043 0.000 0.649 293 G HN 0.977 nan 8.290 nan 0.000 0.489 294 L N 0.782 122.035 121.223 0.051 0.000 2.083 294 L HA 0.045 4.385 4.340 -0.000 0.000 0.209 294 L C 2.471 179.378 176.870 0.061 0.000 1.083 294 L CA 1.800 56.672 54.840 0.054 0.000 0.752 294 L CB -0.243 41.844 42.059 0.048 0.000 0.899 294 L HN 0.159 nan 8.230 nan 0.000 0.433 295 D N -0.458 119.980 120.400 0.063 0.000 2.103 295 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 295 D C 1.900 178.246 176.300 0.075 0.000 0.978 295 D CA 0.903 54.944 54.000 0.067 0.000 0.829 295 D CB -0.217 40.623 40.800 0.067 0.000 0.981 295 D HN 0.164 nan 8.370 nan 0.000 0.464 296 N N 0.595 119.344 118.700 0.082 0.000 2.453 296 N HA -0.066 4.674 4.740 -0.000 0.000 0.183 296 N C 1.516 177.086 175.510 0.100 0.000 1.041 296 N CA 0.596 53.703 53.050 0.095 0.000 0.900 296 N CB 0.050 38.604 38.487 0.111 0.000 0.961 296 N HN 0.068 nan 8.380 nan 0.000 0.443 297 A N 0.951 123.826 122.820 0.091 0.000 2.019 297 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 297 A C 2.101 179.744 177.584 0.098 0.000 1.164 297 A CA 0.909 53.002 52.037 0.093 0.000 0.644 297 A CB -0.224 18.825 19.000 0.081 0.000 0.805 297 A HN 0.277 nan 8.150 nan 0.000 0.449 298 R N -1.378 119.178 120.500 0.093 0.000 2.276 298 R HA 0.049 4.389 4.340 -0.000 0.000 0.203 298 R C 2.172 178.540 176.300 0.113 0.000 1.017 298 R CA 1.140 57.299 56.100 0.098 0.000 1.010 298 R CB -0.051 30.299 30.300 0.084 0.000 0.900 298 R HN 0.619 nan 8.270 nan 0.000 0.469 299 R N 0.453 121.023 120.500 0.116 0.000 2.144 299 R HA 0.158 4.498 4.340 -0.000 0.000 0.195 299 R C 0.253 176.641 176.300 0.146 0.000 1.077 299 R CA 0.029 56.206 56.100 0.128 0.000 1.120 299 R CB 0.345 30.711 30.300 0.110 0.000 1.060 299 R HN 0.022 nan 8.270 nan 0.000 0.520 300 L N 3.351 124.653 121.223 0.131 0.000 2.415 300 L HA 0.124 4.463 4.340 -0.000 0.000 0.269 300 L C 0.624 177.563 176.870 0.115 0.000 1.244 300 L CA -0.025 54.889 54.840 0.122 0.000 1.113 300 L CB 0.961 43.097 42.059 0.128 0.000 1.352 300 L HN 0.460 nan 8.230 nan 0.000 0.433 301 T N -3.621 111.010 114.554 0.129 0.000 2.985 301 T HA 0.226 4.576 4.350 -0.000 0.000 0.254 301 T C 1.392 176.072 174.700 -0.033 0.000 1.021 301 T CA 0.420 62.605 62.100 0.142 0.000 0.957 301 T CB 0.854 69.912 68.868 0.317 0.000 1.047 301 T HN 0.621 nan 8.240 nan 0.000 0.511 302 G N 0.800 109.534 108.800 -0.110 0.000 2.195 302 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.246 302 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.246 302 G C -0.085 174.496 174.900 -0.531 0.000 0.984 302 G CA 0.001 44.895 45.100 -0.343 0.000 0.633 302 G HN 0.562 nan 8.290 nan 0.000 0.525 303 F N -1.278 118.661 119.950 -0.018 0.000 2.525 303 F HA 0.663 5.190 4.527 -0.000 0.000 0.346 303 F C 1.547 177.312 175.800 -0.057 0.000 1.072 303 F CA -0.287 57.635 58.000 -0.129 0.000 1.033 303 F CB 0.623 39.482 39.000 -0.235 0.000 1.324 303 F HN 0.204 nan 8.300 nan 0.000 0.491 304 H N -0.509 118.692 119.070 0.218 0.000 2.655 304 H HA -0.180 4.376 4.556 -0.000 0.000 0.313 304 H C -0.261 175.117 175.328 0.084 0.000 1.141 304 H CA 0.725 56.845 56.048 0.120 0.000 1.138 304 H CB -1.746 28.094 29.762 0.130 0.000 1.446 304 H HN 0.610 nan 8.280 nan 0.000 0.415 305 E N -1.969 118.291 120.200 0.100 0.000 2.513 305 E HA -0.218 4.132 4.350 -0.000 0.000 0.257 305 E C 0.224 176.865 176.600 0.067 0.000 1.098 305 E CA 0.849 57.284 56.400 0.057 0.000 0.752 305 E CB -1.486 28.253 29.700 0.066 0.000 1.324 305 E HN 0.732 nan 8.360 nan 0.000 0.403 306 T N -2.759 111.830 114.554 0.059 0.000 2.926 306 T HA 0.642 4.992 4.350 -0.000 0.000 0.289 306 T C 0.339 175.028 174.700 -0.017 0.000 1.054 306 T CA -0.267 61.865 62.100 0.052 0.000 1.015 306 T CB 2.102 71.036 68.868 0.109 0.000 1.167 306 T HN 0.156 nan 8.240 nan 0.000 0.526 307 S N 1.408 117.102 115.700 -0.010 0.000 2.669 307 S HA 0.390 4.860 4.470 -0.000 0.000 0.270 307 S C 0.090 174.679 174.600 -0.019 0.000 1.225 307 S CA -1.054 57.120 58.200 -0.043 0.000 0.991 307 S CB 0.356 63.534 63.200 -0.036 0.000 0.987 307 S HN 0.847 nan 8.310 nan 0.000 0.552 308 N N 0.185 118.856 118.700 -0.048 0.000 2.520 308 N HA 0.104 4.844 4.740 -0.000 0.000 0.273 308 N C 0.951 176.499 175.510 0.064 0.000 1.155 308 N CA -0.211 52.832 53.050 -0.012 0.000 0.967 308 N CB 0.685 39.141 38.487 -0.051 0.000 1.092 308 N HN 0.786 nan 8.380 nan 0.000 0.457 309 I N 3.569 124.205 120.570 0.111 0.000 2.315 309 I HA -0.306 3.863 4.170 -0.000 0.000 0.251 309 I C 1.392 177.669 176.117 0.268 0.000 1.125 309 I CA 1.189 62.605 61.300 0.194 0.000 1.392 309 I CB 0.060 38.152 38.000 0.153 0.000 1.065 309 I HN 0.566 nan 8.210 nan 0.000 0.424 310 N N 0.402 119.181 118.700 0.133 0.000 2.463 310 N HA -0.013 4.726 4.740 -0.000 0.000 0.181 310 N C -0.391 175.081 175.510 -0.064 0.000 1.078 310 N CA 0.585 53.688 53.050 0.089 0.000 0.902 310 N CB 0.153 38.674 38.487 0.055 0.000 0.970 310 N HN 0.352 nan 8.380 nan 0.000 0.451 311 D N 0.173 120.498 120.400 -0.126 0.000 2.375 311 D HA 0.194 4.834 4.640 -0.000 0.000 0.247 311 D C -1.002 175.136 176.300 -0.271 0.000 1.061 311 D CA -0.441 53.449 54.000 -0.184 0.000 0.834 311 D CB 1.500 42.241 40.800 -0.099 0.000 1.247 311 D HN -0.069 nan 8.370 nan 0.000 0.489 312 F N 1.993 121.704 119.950 -0.399 0.000 2.394 312 F HA 0.436 4.963 4.527 -0.000 0.000 0.340 312 F C -0.008 175.727 175.800 -0.109 0.000 1.105 312 F CA -0.093 57.764 58.000 -0.239 0.000 1.124 312 F CB 0.844 39.735 39.000 -0.183 0.000 1.145 312 F HN 0.279 nan 8.300 nan 0.000 0.505 313 S N 3.770 119.051 115.700 -0.699 0.000 2.547 313 S HA 0.896 5.366 4.470 -0.000 0.000 0.270 313 S C -1.290 173.001 174.600 -0.514 0.000 1.150 313 S CA -0.755 57.219 58.200 -0.378 0.000 0.850 313 S CB 1.216 64.280 63.200 -0.227 0.000 1.118 313 S HN 1.079 nan 8.310 nan 0.000 0.461 314 A N 0.411 123.091 122.820 -0.234 0.000 2.498 314 A HA 1.058 5.378 4.320 -0.000 0.000 0.298 314 A C -0.068 177.457 177.584 -0.099 0.000 1.075 314 A CA -0.479 51.457 52.037 -0.169 0.000 0.714 314 A CB 1.582 20.525 19.000 -0.095 0.000 1.299 314 A HN 2.090 nan 8.150 nan 0.000 0.407 315 G N -0.605 108.146 108.800 -0.082 0.000 2.702 315 G HA2 0.554 4.514 3.960 -0.000 0.000 0.296 315 G HA3 0.554 4.514 3.960 -0.000 0.000 0.296 315 G C -1.340 173.530 174.900 -0.051 0.000 1.463 315 G CA -0.465 44.597 45.100 -0.063 0.000 0.890 315 G HN 1.059 nan 8.290 nan 0.000 0.534 316 V N 1.706 121.594 119.914 -0.044 0.000 2.521 316 V HA 0.381 4.501 4.120 -0.000 0.000 0.286 316 V C 1.498 177.570 176.094 -0.037 0.000 1.034 316 V CA 1.321 63.597 62.300 -0.039 0.000 1.045 316 V CB 0.508 32.309 31.823 -0.037 0.000 0.974 316 V HN 2.430 nan 8.190 nan 0.000 0.480 317 A N 4.426 127.226 122.820 -0.033 0.000 2.847 317 A HA -0.208 4.111 4.320 -0.000 0.000 0.263 317 A C 0.670 178.232 177.584 -0.036 0.000 1.391 317 A CA 1.149 53.170 52.037 -0.028 0.000 0.866 317 A CB -1.968 17.017 19.000 -0.024 0.000 1.057 317 A HN 0.878 nan 8.150 nan 0.000 0.673 318 N N -0.097 118.575 118.700 -0.047 0.000 2.527 318 N HA 0.392 5.132 4.740 -0.000 0.000 0.236 318 N C 0.846 176.314 175.510 -0.070 0.000 0.999 318 N CA -0.559 52.455 53.050 -0.059 0.000 0.935 318 N CB 0.390 38.836 38.487 -0.068 0.000 1.132 318 N HN 0.459 nan 8.380 nan 0.000 0.511 319 R N 1.141 121.601 120.500 -0.065 0.000 2.323 319 R HA 0.120 4.460 4.340 -0.000 0.000 0.198 319 R C 0.800 177.058 176.300 -0.070 0.000 0.988 319 R CA 0.321 56.379 56.100 -0.070 0.000 1.041 319 R CB 0.318 30.588 30.300 -0.050 0.000 0.926 319 R HN 0.360 nan 8.270 nan 0.000 0.476 320 S N 0.258 115.911 115.700 -0.080 0.000 2.524 320 S HA 0.185 4.655 4.470 -0.000 0.000 0.216 320 S C 0.626 175.161 174.600 -0.109 0.000 0.987 320 S CA -0.126 58.019 58.200 -0.093 0.000 0.909 320 S CB 0.549 63.686 63.200 -0.105 0.000 0.781 320 S HN 0.362 nan 8.310 nan 0.000 0.521 321 A N 0.890 123.640 122.820 -0.117 0.000 2.286 321 A HA 0.565 4.885 4.320 -0.000 0.000 0.286 321 A C 1.299 178.784 177.584 -0.165 0.000 1.097 321 A CA -0.396 51.548 52.037 -0.154 0.000 0.821 321 A CB 0.323 19.229 19.000 -0.156 0.000 1.076 321 A HN 0.238 nan 8.150 nan 0.000 0.490 322 S N -0.039 115.511 115.700 -0.249 0.000 2.356 322 S HA -0.036 4.434 4.470 -0.000 0.000 0.223 322 S C 0.624 175.124 174.600 -0.167 0.000 1.032 322 S CA 1.021 59.084 58.200 -0.229 0.000 1.005 322 S CB -0.273 62.646 63.200 -0.469 0.000 0.867 322 S HN 0.558 nan 8.310 nan 0.000 0.449 323 I N 1.189 121.620 120.570 -0.233 0.000 2.474 323 I HA 0.445 4.614 4.170 -0.000 0.000 0.294 323 I C 0.025 176.115 176.117 -0.046 0.000 1.005 323 I CA -0.889 60.383 61.300 -0.047 0.000 1.113 323 I CB 1.539 39.538 38.000 -0.001 0.000 1.289 323 I HN 0.099 nan 8.210 nan 0.000 0.436 324 R N 6.549 127.062 120.500 0.021 0.000 2.393 324 R HA 0.631 4.971 4.340 -0.000 0.000 0.315 324 R C -1.247 175.086 176.300 0.055 0.000 0.952 324 R CA -0.522 55.580 56.100 0.002 0.000 0.842 324 R CB 1.151 31.433 30.300 -0.029 0.000 1.163 324 R HN 0.578 nan 8.270 nan 0.000 0.450 325 I N 7.403 127.982 120.570 0.016 0.000 2.322 325 I HA 0.240 4.410 4.170 -0.000 0.000 0.292 325 I C -1.894 174.199 176.117 -0.040 0.000 1.060 325 I CA -2.328 58.970 61.300 -0.003 0.000 1.309 325 I CB 1.289 39.274 38.000 -0.026 0.000 1.415 325 I HN 0.441 nan 8.210 nan 0.000 0.492 326 P HA 0.070 nan 4.420 nan 0.000 0.269 326 P C 0.583 177.844 177.300 -0.065 0.000 1.215 326 P CA -0.316 62.750 63.100 -0.057 0.000 0.780 326 P CB 0.690 32.350 31.700 -0.067 0.000 0.898 327 R N 1.222 121.702 120.500 -0.032 0.000 2.103 327 R HA -0.171 4.169 4.340 -0.000 0.000 0.242 327 R C 1.692 177.972 176.300 -0.033 0.000 1.142 327 R CA 2.347 58.430 56.100 -0.027 0.000 0.960 327 R CB -0.921 29.373 30.300 -0.011 0.000 0.858 327 R HN 0.447 nan 8.270 nan 0.000 0.439 328 T N 0.263 114.800 114.554 -0.028 0.000 2.624 328 T HA -0.175 4.174 4.350 -0.000 0.000 0.268 328 T C 1.781 176.447 174.700 -0.056 0.000 1.041 328 T CA 1.843 63.929 62.100 -0.024 0.000 1.159 328 T CB -0.225 68.644 68.868 0.003 0.000 0.863 328 T HN 0.080 nan 8.240 nan 0.000 0.434 329 V N 1.060 120.902 119.914 -0.120 0.000 2.358 329 V HA -0.083 4.037 4.120 -0.000 0.000 0.246 329 V C 2.844 178.888 176.094 -0.083 0.000 1.047 329 V CA 1.905 64.120 62.300 -0.143 0.000 1.035 329 V CB -1.414 30.246 31.823 -0.271 0.000 0.658 329 V HN 0.610 nan 8.190 nan 0.000 0.452 330 G N -0.722 108.036 108.800 -0.070 0.000 2.446 330 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 330 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 330 G C 1.500 176.378 174.900 -0.038 0.000 1.168 330 G CA 0.762 45.833 45.100 -0.049 0.000 0.771 330 G HN 0.454 nan 8.290 nan 0.000 0.551 331 Q N 0.411 120.192 119.800 -0.031 0.000 2.050 331 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 331 Q C 2.450 178.439 176.000 -0.019 0.000 0.980 331 Q CA 1.482 57.273 55.803 -0.021 0.000 0.840 331 Q CB -0.372 28.358 28.738 -0.013 0.000 0.898 331 Q HN 0.659 nan 8.270 nan 0.000 0.424 332 E N 0.459 120.647 120.200 -0.020 0.000 2.358 332 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 332 E C 0.026 176.615 176.600 -0.018 0.000 1.010 332 E CA 0.055 56.447 56.400 -0.013 0.000 0.856 332 E CB 0.105 29.801 29.700 -0.006 0.000 0.795 332 E HN 0.224 nan 8.360 nan 0.000 0.504 333 K N 0.403 120.786 120.400 -0.027 0.000 3.230 333 K HA -0.229 4.091 4.320 -0.000 0.000 0.285 333 K C -0.486 176.100 176.600 -0.023 0.000 1.196 333 K CA 1.156 57.425 56.287 -0.030 0.000 0.838 333 K CB -1.437 31.045 32.500 -0.030 0.000 1.262 333 K HN 0.258 nan 8.250 nan 0.000 0.492 334 K N -2.162 118.225 120.400 -0.022 0.000 2.578 334 K HA 0.722 5.042 4.320 -0.000 0.000 0.287 334 K C 0.273 176.862 176.600 -0.018 0.000 1.010 334 K CA -0.699 55.582 56.287 -0.009 0.000 0.889 334 K CB 2.090 34.590 32.500 0.000 0.000 1.514 334 K HN 0.139 nan 8.250 nan 0.000 0.424 335 G N 0.065 108.869 108.800 0.006 0.000 2.214 335 G HA2 0.037 3.997 3.960 -0.000 0.000 0.200 335 G HA3 0.037 3.997 3.960 -0.000 0.000 0.200 335 G C -1.572 173.397 174.900 0.117 0.000 1.126 335 G CA -0.016 45.120 45.100 0.060 0.000 1.284 335 G HN 1.210 nan 8.290 nan 0.000 0.493 336 Y N -0.894 119.427 120.300 0.035 0.000 2.744 336 Y HA 0.831 5.380 4.550 -0.000 0.000 0.330 336 Y C -0.697 175.297 175.900 0.157 0.000 1.263 336 Y CA -1.510 56.603 58.100 0.023 0.000 1.065 336 Y CB 0.762 39.203 38.460 -0.031 0.000 1.306 336 Y HN 1.383 nan 8.280 nan 0.000 0.459 337 F N -0.972 119.116 119.950 0.230 0.000 2.603 337 F HA 0.686 5.213 4.527 -0.000 0.000 0.317 337 F C -0.978 175.012 175.800 0.315 0.000 1.066 337 F CA -1.303 56.798 58.000 0.167 0.000 0.941 337 F CB 2.280 41.343 39.000 0.105 0.000 1.291 337 F HN 0.679 nan 8.300 nan 0.000 0.472 338 E N 1.979 122.398 120.200 0.366 0.000 2.055 338 E HA 0.096 4.445 4.350 -0.000 0.000 0.274 338 E C -1.386 175.364 176.600 0.250 0.000 0.949 338 E CA -0.619 55.924 56.400 0.238 0.000 0.775 338 E CB 0.627 30.422 29.700 0.158 0.000 1.097 338 E HN 0.664 nan 8.360 nan 0.000 0.404 339 D N 4.250 124.793 120.400 0.238 0.000 2.344 339 D HA 0.042 4.682 4.640 -0.000 0.000 0.253 339 D C 0.409 176.769 176.300 0.100 0.000 1.255 339 D CA 0.076 54.218 54.000 0.236 0.000 0.894 339 D CB 0.484 41.460 40.800 0.294 0.000 1.067 339 D HN 0.468 nan 8.370 nan 0.000 0.492 340 R N 2.680 123.197 120.500 0.028 0.000 2.320 340 R HA 0.138 4.478 4.340 -0.000 0.000 0.211 340 R C 1.539 177.889 176.300 0.083 0.000 0.931 340 R CA 0.108 56.161 56.100 -0.078 0.000 1.071 340 R CB 0.562 30.703 30.300 -0.265 0.000 1.025 340 R HN 0.292 nan 8.270 nan 0.000 0.495 341 R N 0.332 120.914 120.500 0.136 0.000 2.140 341 R HA 0.063 4.403 4.340 -0.000 0.000 0.213 341 R C -1.707 174.665 176.300 0.119 0.000 1.059 341 R CA -0.094 56.135 56.100 0.215 0.000 1.000 341 R CB -0.888 29.676 30.300 0.440 0.000 0.910 341 R HN 0.083 nan 8.270 nan 0.000 0.455 342 P HA -0.052 nan 4.420 nan 0.000 0.265 342 P C -0.259 176.975 177.300 -0.110 0.000 1.193 342 P CA 0.554 63.447 63.100 -0.345 0.000 0.765 342 P CB 0.991 32.328 31.700 -0.605 0.000 0.823 343 S N 2.703 118.369 115.700 -0.056 0.000 2.585 343 S HA 0.282 4.752 4.470 -0.000 0.000 0.273 343 S C 1.661 176.197 174.600 -0.107 0.000 1.339 343 S CA 0.059 58.241 58.200 -0.030 0.000 1.028 343 S CB 0.124 63.335 63.200 0.019 0.000 0.906 343 S HN 0.446 nan 8.310 nan 0.000 0.528 344 A N 3.457 126.225 122.820 -0.087 0.000 2.032 344 A HA -0.148 4.172 4.320 -0.000 0.000 0.221 344 A C 1.585 179.049 177.584 -0.201 0.000 1.165 344 A CA 1.925 53.868 52.037 -0.156 0.000 0.645 344 A CB -0.766 18.215 19.000 -0.032 0.000 0.807 344 A HN 0.956 nan 8.150 nan 0.000 0.453 345 N N -0.057 118.610 118.700 -0.054 0.000 2.276 345 N HA 0.055 4.795 4.740 -0.000 0.000 0.212 345 N C 0.392 175.879 175.510 -0.040 0.000 1.127 345 N CA 0.290 53.346 53.050 0.010 0.000 0.834 345 N CB -1.683 36.881 38.487 0.129 0.000 1.014 345 N HN 0.565 nan 8.380 nan 0.000 0.491 346 C N -0.476 118.746 119.300 -0.130 0.000 2.700 346 C HA 0.378 4.838 4.460 -0.000 0.000 0.397 346 C C 0.538 175.440 174.990 -0.147 0.000 1.301 346 C CA -1.309 57.646 59.018 -0.105 0.000 2.219 346 C CB 0.327 27.971 27.740 -0.159 0.000 2.699 346 C HN 0.379 nan 8.230 nan 0.000 0.669 347 D N 3.523 123.922 120.400 -0.002 0.000 2.316 347 D HA 0.270 4.909 4.640 -0.000 0.000 0.245 347 D C -1.137 175.111 176.300 -0.087 0.000 1.171 347 D CA -1.825 52.228 54.000 0.088 0.000 0.856 347 D CB 1.544 42.556 40.800 0.352 0.000 1.090 347 D HN 0.449 nan 8.370 nan 0.000 0.476 348 P HA -0.134 nan 4.420 nan 0.000 0.219 348 P C 1.398 178.523 177.300 -0.293 0.000 1.146 348 P CA 0.735 63.582 63.100 -0.421 0.000 0.808 348 P CB 0.027 31.348 31.700 -0.632 0.000 0.779 349 F N 0.563 120.552 119.950 0.064 0.000 2.216 349 F HA -0.092 4.435 4.527 -0.000 0.000 0.300 349 F C 2.875 178.681 175.800 0.011 0.000 1.085 349 F CA 1.381 59.410 58.000 0.050 0.000 1.326 349 F CB -1.561 37.516 39.000 0.129 0.000 1.027 349 F HN 0.008 nan 8.300 nan 0.000 0.497 350 S N -0.130 115.679 115.700 0.182 0.000 2.357 350 S HA -0.091 4.379 4.470 -0.000 0.000 0.221 350 S C 2.198 176.839 174.600 0.068 0.000 1.031 350 S CA 1.261 59.528 58.200 0.110 0.000 0.982 350 S CB -0.560 62.701 63.200 0.101 0.000 0.853 350 S HN 0.067 nan 8.310 nan 0.000 0.458 351 V N 2.286 122.215 119.914 0.024 0.000 2.307 351 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 351 V C 3.005 179.077 176.094 -0.037 0.000 1.045 351 V CA 2.188 64.518 62.300 0.050 0.000 1.024 351 V CB -1.603 30.105 31.823 -0.192 0.000 0.651 351 V HN 0.842 nan 8.190 nan 0.000 0.449 352 T N -1.387 113.017 114.554 -0.250 0.000 2.746 352 T HA -0.277 4.073 4.350 -0.000 0.000 0.267 352 T C 1.763 176.373 174.700 -0.151 0.000 1.039 352 T CA 1.789 63.581 62.100 -0.513 0.000 1.142 352 T CB -0.413 67.931 68.868 -0.873 0.000 0.866 352 T HN 0.593 nan 8.240 nan 0.000 0.444 353 E N 1.577 121.771 120.200 -0.010 0.000 2.085 353 E HA -0.114 4.235 4.350 -0.000 0.000 0.194 353 E C 2.449 179.113 176.600 0.107 0.000 0.994 353 E CA 1.076 57.522 56.400 0.076 0.000 0.801 353 E CB -0.501 29.256 29.700 0.095 0.000 0.743 353 E HN 0.650 nan 8.360 nan 0.000 0.453 354 A N 0.907 123.785 122.820 0.097 0.000 1.902 354 A HA -0.154 4.165 4.320 -0.000 0.000 0.217 354 A C 2.201 179.947 177.584 0.270 0.000 1.181 354 A CA 1.198 53.301 52.037 0.109 0.000 0.623 354 A CB -0.675 18.237 19.000 -0.147 0.000 0.818 354 A HN 0.314 nan 8.150 nan 0.000 0.443 355 L N -0.286 121.113 121.223 0.293 0.000 2.046 355 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 355 L C 2.424 179.425 176.870 0.218 0.000 1.077 355 L CA 0.806 55.815 54.840 0.281 0.000 0.747 355 L CB -0.460 41.569 42.059 -0.050 0.000 0.896 355 L HN 0.326 nan 8.230 nan 0.000 0.432 356 I N -0.148 120.524 120.570 0.170 0.000 2.179 356 I HA -0.258 3.911 4.170 -0.000 0.000 0.242 356 I C 2.689 178.928 176.117 0.204 0.000 1.088 356 I CA 1.528 62.962 61.300 0.224 0.000 1.357 356 I CB -1.136 36.995 38.000 0.218 0.000 1.051 356 I HN 0.282 nan 8.210 nan 0.000 0.409 357 R N 0.023 120.629 120.500 0.176 0.000 2.083 357 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 357 R C 2.310 178.688 176.300 0.129 0.000 1.137 357 R CA 2.068 58.246 56.100 0.130 0.000 0.951 357 R CB -0.572 29.793 30.300 0.107 0.000 0.851 357 R HN 0.353 nan 8.270 nan 0.000 0.434 358 T N -0.169 114.509 114.554 0.208 0.000 2.770 358 T HA -0.097 4.253 4.350 -0.000 0.000 0.263 358 T C 2.009 176.832 174.700 0.204 0.000 1.039 358 T CA 1.184 63.412 62.100 0.214 0.000 1.142 358 T CB -0.107 69.013 68.868 0.420 0.000 0.868 358 T HN 0.355 nan 8.240 nan 0.000 0.435 359 C N 0.420 119.890 119.300 0.284 0.000 2.507 359 C HA 0.342 4.802 4.460 -0.000 0.000 0.280 359 C C 2.544 177.677 174.990 0.239 0.000 1.345 359 C CA 0.022 59.222 59.018 0.304 0.000 1.736 359 C CB -0.962 27.091 27.740 0.522 0.000 2.060 359 C HN 0.470 nan 8.230 nan 0.000 0.498 360 L N -0.365 120.999 121.223 0.234 0.000 2.349 360 L HA 0.192 4.532 4.340 -0.000 0.000 0.200 360 L C 2.041 178.977 176.870 0.111 0.000 1.064 360 L CA 0.765 55.706 54.840 0.168 0.000 0.821 360 L CB -0.547 41.629 42.059 0.194 0.000 1.027 360 L HN 0.193 nan 8.230 nan 0.000 0.476 361 L N 0.185 121.473 121.223 0.109 0.000 2.552 361 L HA 0.051 4.390 4.340 -0.000 0.000 0.227 361 L C 0.266 177.168 176.870 0.052 0.000 1.146 361 L CA 0.067 54.950 54.840 0.072 0.000 0.858 361 L CB -0.344 41.756 42.059 0.068 0.000 0.969 361 L HN 0.400 nan 8.230 nan 0.000 0.451 362 N N 0.635 119.373 118.700 0.062 0.000 2.747 362 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 362 N C -0.004 175.511 175.510 0.008 0.000 1.107 362 N CA 0.807 53.881 53.050 0.040 0.000 0.707 362 N CB -1.205 37.302 38.487 0.034 0.000 1.054 362 N HN 0.536 nan 8.380 nan 0.000 0.555 363 E N 0.436 120.631 120.200 -0.008 0.000 2.398 363 E HA 0.284 4.634 4.350 -0.000 0.000 0.263 363 E C 0.674 177.220 176.600 -0.089 0.000 1.046 363 E CA 0.329 56.694 56.400 -0.058 0.000 0.908 363 E CB 0.616 30.257 29.700 -0.098 0.000 0.963 363 E HN 0.349 nan 8.360 nan 0.000 0.431 364 T N -0.771 113.724 114.554 -0.098 0.000 2.912 364 T HA 0.788 5.138 4.350 -0.000 0.000 0.299 364 T C -0.008 174.621 174.700 -0.118 0.000 1.052 364 T CA -0.448 61.590 62.100 -0.102 0.000 0.996 364 T CB 1.997 70.831 68.868 -0.057 0.000 1.070 364 T HN 0.700 nan 8.240 nan 0.000 0.465 365 G N 0.000 108.723 108.800 -0.129 0.000 5.446 365 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 365 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 365 G CA 0.000 45.038 45.100 -0.103 0.000 0.502 365 G HN 0.000 nan 8.290 nan 0.000 0.925